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 1duz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 1 G C 0.000 174.849 174.900 -0.085 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.438 116.026 115.700 -0.186 0.000 2.579 2 S HA 0.589 5.030 4.470 -0.047 0.000 0.275 2 S C -0.514 173.772 174.600 -0.523 0.000 1.345 2 S CA -0.078 57.999 58.200 -0.205 0.000 1.031 2 S CB 0.314 63.441 63.200 -0.121 0.000 0.892 2 S HN 0.513 nan 8.310 nan 0.000 0.529 3 H N -0.122 118.909 119.070 -0.064 0.000 2.980 3 H HA 0.580 5.106 4.556 -0.051 0.000 0.367 3 H C -0.640 174.651 175.328 -0.063 0.000 1.206 3 H CA -0.626 55.366 56.048 -0.094 0.000 1.126 3 H CB 1.983 31.606 29.762 -0.230 0.000 1.838 3 H HN 0.714 nan 8.280 nan 0.000 0.552 4 S N 1.221 116.990 115.700 0.114 0.000 2.627 4 S HA 0.681 5.123 4.470 -0.047 0.000 0.283 4 S C -0.730 173.943 174.600 0.122 0.000 1.127 4 S CA -0.985 57.276 58.200 0.102 0.000 0.863 4 S CB 2.647 65.905 63.200 0.097 0.000 1.121 4 S HN 0.440 nan 8.310 nan 0.000 0.479 5 M N 1.892 121.577 119.600 0.142 0.000 2.326 5 M HA 0.556 5.008 4.480 -0.047 0.000 0.306 5 M C -1.148 175.228 176.300 0.126 0.000 1.054 5 M CA -0.362 55.036 55.300 0.163 0.000 0.922 5 M CB 2.150 34.880 32.600 0.218 0.000 1.632 5 M HN 0.728 nan 8.290 nan 0.000 0.436 6 R N 2.564 123.067 120.500 0.006 0.000 2.604 6 R HA 0.494 4.805 4.340 -0.047 0.000 0.281 6 R C -1.897 174.081 176.300 -0.537 0.000 1.020 6 R CA -0.605 55.354 56.100 -0.235 0.000 0.899 6 R CB 2.137 32.179 30.300 -0.430 0.000 1.205 6 R HN 0.588 nan 8.270 nan 0.000 0.450 7 Y N 1.614 121.595 120.300 -0.532 0.000 2.377 7 Y HA 0.502 5.029 4.550 -0.039 0.000 0.339 7 Y C -0.229 175.010 175.900 -1.102 0.000 1.011 7 Y CA -0.496 57.164 58.100 -0.733 0.000 1.093 7 Y CB 1.467 39.431 38.460 -0.827 0.000 1.201 7 Y HN 0.360 nan 8.280 nan 0.000 0.455 8 F N 3.592 123.243 119.950 -0.497 0.000 2.467 8 F HA 0.585 5.150 4.527 0.064 0.000 0.336 8 F C -1.117 174.319 175.800 -0.607 0.000 1.123 8 F CA -1.074 56.703 58.000 -0.372 0.000 0.964 8 F CB 1.036 39.935 39.000 -0.168 0.000 1.136 8 F HN 0.201 nan 8.300 nan 0.000 0.447 9 F N 0.715 120.692 119.950 0.044 0.000 2.529 9 F HA 0.627 5.136 4.527 -0.029 0.000 0.320 9 F C -0.155 175.549 175.800 -0.161 0.000 1.118 9 F CA -0.832 57.083 58.000 -0.142 0.000 0.915 9 F CB 2.416 41.361 39.000 -0.093 0.000 1.161 9 F HN 0.229 nan 8.300 nan 0.000 0.445 10 T N 1.336 115.846 114.554 -0.073 0.000 2.848 10 T HA 0.497 4.818 4.350 -0.047 0.000 0.285 10 T C -0.960 173.741 174.700 0.001 0.000 0.995 10 T CA -0.811 61.278 62.100 -0.019 0.000 0.970 10 T CB 1.754 70.604 68.868 -0.029 0.000 0.976 10 T HN 0.491 nan 8.240 nan 0.000 0.441 11 S N 2.212 117.977 115.700 0.107 0.000 2.561 11 S HA 0.719 5.160 4.470 -0.047 0.000 0.303 11 S C -0.946 173.762 174.600 0.179 0.000 1.110 11 S CA -0.523 57.806 58.200 0.215 0.000 1.034 11 S CB 0.686 64.071 63.200 0.310 0.000 1.010 11 S HN 0.494 nan 8.310 nan 0.000 0.482 12 V N 4.772 124.778 119.914 0.153 0.000 2.531 12 V HA 0.511 4.602 4.120 -0.047 0.000 0.301 12 V C 0.180 176.345 176.094 0.119 0.000 1.034 12 V CA -0.854 61.517 62.300 0.118 0.000 0.865 12 V CB 1.818 33.682 31.823 0.069 0.000 0.995 12 V HN 0.986 nan 8.190 nan 0.000 0.424 13 S N 5.034 120.811 115.700 0.128 0.000 2.592 13 S HA 0.573 5.015 4.470 -0.047 0.000 0.271 13 S C 0.019 174.664 174.600 0.074 0.000 1.326 13 S CA -0.721 57.548 58.200 0.115 0.000 1.024 13 S CB 0.879 64.168 63.200 0.149 0.000 0.921 13 S HN 0.713 nan 8.310 nan 0.000 0.527 14 R N 0.847 121.385 120.500 0.064 0.000 2.674 14 R HA 0.275 4.586 4.340 -0.047 0.000 0.270 14 R C -3.030 173.292 176.300 0.038 0.000 1.492 14 R CA -1.581 54.544 56.100 0.041 0.000 1.624 14 R CB 0.649 30.973 30.300 0.039 0.000 1.307 14 R HN 0.455 nan 8.270 nan 0.000 0.683 15 P HA -0.168 nan 4.420 nan 0.000 0.255 15 P C 0.949 178.265 177.300 0.026 0.000 1.151 15 P CA 1.820 64.942 63.100 0.038 0.000 0.767 15 P CB 0.527 32.251 31.700 0.040 0.000 0.736 16 G N 4.153 112.969 108.800 0.026 0.000 2.812 16 G HA2 -0.352 3.579 3.960 -0.047 0.000 0.219 16 G HA3 -0.352 3.579 3.960 -0.047 0.000 0.219 16 G C 0.818 175.729 174.900 0.019 0.000 1.275 16 G CA -0.177 44.935 45.100 0.020 0.000 0.769 16 G HN 0.544 nan 8.290 nan 0.000 0.527 17 R N 2.236 122.747 120.500 0.019 0.000 3.457 17 R HA 0.428 4.739 4.340 -0.047 0.000 0.218 17 R C 1.436 177.750 176.300 0.024 0.000 1.833 17 R CA 0.765 56.876 56.100 0.018 0.000 1.554 17 R CB -0.822 29.487 30.300 0.015 0.000 1.143 17 R HN 1.670 nan 8.270 nan 0.000 0.557 18 G N 0.710 109.526 108.800 0.026 0.000 2.615 18 G HA2 -0.239 3.693 3.960 -0.047 0.000 0.218 18 G HA3 -0.239 3.693 3.960 -0.047 0.000 0.218 18 G C -0.646 174.278 174.900 0.040 0.000 1.339 18 G CA -0.881 44.237 45.100 0.030 0.000 0.884 18 G HN 0.233 nan 8.290 nan 0.000 0.559 19 E N 1.288 121.515 120.200 0.045 0.000 2.422 19 E HA 0.344 4.665 4.350 -0.047 0.000 0.260 19 E C -1.812 174.833 176.600 0.076 0.000 1.108 19 E CA -0.877 55.557 56.400 0.058 0.000 0.943 19 E CB -0.064 29.673 29.700 0.061 0.000 0.961 19 E HN 0.315 nan 8.360 nan 0.000 0.443 20 P HA 0.117 nan 4.420 nan 0.000 0.272 20 P C -0.280 177.111 177.300 0.151 0.000 1.223 20 P CA -0.223 62.949 63.100 0.120 0.000 0.784 20 P CB 0.488 32.275 31.700 0.144 0.000 0.923 21 R N 2.019 122.603 120.500 0.141 0.000 2.438 21 R HA 0.450 4.762 4.340 -0.047 0.000 0.287 21 R C -1.275 175.174 176.300 0.248 0.000 1.077 21 R CA 0.025 56.215 56.100 0.151 0.000 1.034 21 R CB -0.358 29.993 30.300 0.084 0.000 0.993 21 R HN 0.445 nan 8.270 nan 0.000 0.459 22 F N 5.928 125.941 119.950 0.105 0.000 2.536 22 F HA 0.549 5.056 4.527 -0.034 0.000 0.322 22 F C -1.498 174.404 175.800 0.170 0.000 1.144 22 F CA -0.873 57.213 58.000 0.143 0.000 0.924 22 F CB 1.101 40.218 39.000 0.194 0.000 1.181 22 F HN 0.375 nan 8.300 nan 0.000 0.438 23 I N 5.789 126.032 120.570 -0.545 0.000 2.466 23 I HA 0.706 4.848 4.170 -0.047 0.000 0.289 23 I C -0.732 175.037 176.117 -0.581 0.000 1.026 23 I CA -0.953 60.099 61.300 -0.414 0.000 1.078 23 I CB 1.875 39.757 38.000 -0.198 0.000 1.249 23 I HN 0.804 nan 8.210 nan 0.000 0.429 24 A N 6.329 128.922 122.820 -0.378 0.000 2.365 24 A HA 0.905 5.197 4.320 -0.047 0.000 0.318 24 A C -0.812 176.674 177.584 -0.164 0.000 1.091 24 A CA -0.554 51.302 52.037 -0.302 0.000 0.763 24 A CB 1.810 20.787 19.000 -0.039 0.000 1.248 24 A HN 0.577 nan 8.150 nan 0.000 0.442 25 V N -0.714 119.095 119.914 -0.175 0.000 2.925 25 V HA 0.983 5.074 4.120 -0.047 0.000 0.311 25 V C 0.017 176.071 176.094 -0.067 0.000 1.104 25 V CA -0.121 62.126 62.300 -0.089 0.000 0.954 25 V CB 1.472 33.299 31.823 0.006 0.000 1.022 25 V HN 1.529 nan 8.190 nan 0.000 0.427 26 G N 1.665 110.294 108.800 -0.286 0.000 2.495 26 G HA2 0.730 4.662 3.960 -0.047 0.000 0.318 26 G HA3 0.730 4.662 3.960 -0.047 0.000 0.318 26 G C -2.032 172.734 174.900 -0.223 0.000 1.257 26 G CA -0.684 44.116 45.100 -0.500 0.000 0.962 26 G HN 0.685 nan 8.290 nan 0.000 0.483 27 Y N 0.061 120.457 120.300 0.161 0.000 2.512 27 Y HA 0.555 5.093 4.550 -0.020 0.000 0.348 27 Y C -0.173 175.952 175.900 0.375 0.000 0.990 27 Y CA -0.813 57.525 58.100 0.397 0.000 1.033 27 Y CB 2.907 41.561 38.460 0.324 0.000 1.259 27 Y HN 0.382 nan 8.280 nan 0.000 0.461 28 V N 4.070 124.271 119.914 0.479 0.000 2.409 28 V HA 0.301 4.392 4.120 -0.047 0.000 0.291 28 V C -0.283 176.010 176.094 0.331 0.000 1.020 28 V CA -0.706 61.741 62.300 0.245 0.000 0.848 28 V CB 1.089 32.922 31.823 0.017 0.000 0.990 28 V HN 0.982 nan 8.190 nan 0.000 0.430 29 D N 3.375 123.936 120.400 0.268 0.000 3.574 29 D HA -0.239 4.373 4.640 -0.047 0.000 0.153 29 D C 0.499 176.987 176.300 0.312 0.000 0.965 29 D CA 1.835 55.988 54.000 0.255 0.000 1.047 29 D CB -0.276 40.706 40.800 0.305 0.000 0.492 29 D HN 0.717 nan 8.370 nan 0.000 0.492 30 D N 0.600 121.220 120.400 0.366 0.000 2.427 30 D HA 0.148 4.760 4.640 -0.047 0.000 0.224 30 D C -0.266 176.476 176.300 0.737 0.000 1.157 30 D CA 0.397 54.658 54.000 0.436 0.000 0.828 30 D CB 0.213 41.118 40.800 0.175 0.000 0.974 30 D HN 0.044 nan 8.370 nan 0.000 0.498 31 T N 0.896 115.860 114.554 0.684 0.000 2.770 31 T HA 0.175 4.497 4.350 -0.047 0.000 0.283 31 T C 0.033 174.931 174.700 0.330 0.000 0.988 31 T CA -0.541 61.863 62.100 0.507 0.000 0.957 31 T CB 2.517 71.649 68.868 0.440 0.000 0.930 31 T HN -0.048 nan 8.240 nan 0.000 0.443 32 Q N 2.140 121.917 119.800 -0.038 0.000 2.352 32 Q HA 0.294 4.605 4.340 -0.047 0.000 0.260 32 Q C -0.125 175.776 176.000 -0.165 0.000 0.976 32 Q CA -0.072 55.373 55.803 -0.597 0.000 0.881 32 Q CB 0.369 28.723 28.738 -0.640 0.000 1.235 32 Q HN 0.815 nan 8.270 nan 0.000 0.419 33 F N 1.668 121.396 119.950 -0.368 0.000 2.819 33 F HA 0.304 4.796 4.527 -0.058 0.000 0.325 33 F C -0.477 175.176 175.800 -0.245 0.000 1.041 33 F CA -0.350 57.401 58.000 -0.416 0.000 1.184 33 F CB 0.227 38.857 39.000 -0.617 0.000 1.019 33 F HN 0.190 nan 8.300 nan 0.000 0.590 34 V N 0.431 119.931 119.914 -0.690 0.000 3.159 34 V HA 0.891 4.983 4.120 -0.047 0.000 0.308 34 V C -1.014 174.935 176.094 -0.240 0.000 1.190 34 V CA -1.250 60.843 62.300 -0.345 0.000 1.037 34 V CB 1.972 33.631 31.823 -0.274 0.000 1.060 34 V HN 0.566 nan 8.190 nan 0.000 0.437 35 R N 1.099 121.553 120.500 -0.076 0.000 2.692 35 R HA 0.831 5.142 4.340 -0.047 0.000 0.269 35 R C -2.114 174.244 176.300 0.098 0.000 1.030 35 R CA -0.646 55.429 56.100 -0.042 0.000 0.882 35 R CB 1.913 32.157 30.300 -0.094 0.000 1.250 35 R HN 0.888 nan 8.270 nan 0.000 0.465 36 F N 1.381 121.302 119.950 -0.049 0.000 2.573 36 F HA 0.446 4.942 4.527 -0.052 0.000 0.316 36 F C -1.701 174.091 175.800 -0.014 0.000 1.148 36 F CA -0.627 57.383 58.000 0.018 0.000 0.940 36 F CB 2.342 41.416 39.000 0.123 0.000 1.214 36 F HN 0.747 nan 8.300 nan 0.000 0.448 37 D N 2.791 122.785 120.400 -0.677 0.000 2.549 37 D HA 0.202 4.813 4.640 -0.047 0.000 0.251 37 D C 0.650 176.632 176.300 -0.530 0.000 1.153 37 D CA -0.029 53.733 54.000 -0.398 0.000 0.861 37 D CB 1.963 42.614 40.800 -0.248 0.000 1.207 37 D HN 0.483 nan 8.370 nan 0.000 0.543 38 S N 2.604 118.241 115.700 -0.104 0.000 2.440 38 S HA -0.201 4.240 4.470 -0.047 0.000 0.240 38 S C 0.964 175.554 174.600 -0.017 0.000 1.014 38 S CA 1.028 59.280 58.200 0.087 0.000 0.980 38 S CB 0.004 63.410 63.200 0.342 0.000 0.775 38 S HN 0.436 nan 8.310 nan 0.000 0.499 39 D N 1.462 121.827 120.400 -0.060 0.000 2.360 39 D HA 0.477 5.088 4.640 -0.047 0.000 0.210 39 D C 0.796 177.047 176.300 -0.082 0.000 1.047 39 D CA 0.541 54.513 54.000 -0.046 0.000 0.854 39 D CB 0.344 41.127 40.800 -0.029 0.000 0.936 39 D HN 0.598 nan 8.370 nan 0.000 0.514 40 A N 0.202 122.933 122.820 -0.147 0.000 2.287 40 A HA 0.605 4.896 4.320 -0.047 0.000 0.273 40 A C 1.400 178.912 177.584 -0.121 0.000 1.091 40 A CA 0.259 52.209 52.037 -0.144 0.000 0.817 40 A CB 0.721 19.604 19.000 -0.195 0.000 1.069 40 A HN 0.104 nan 8.150 nan 0.000 0.492 41 A N 0.157 122.921 122.820 -0.093 0.000 1.970 41 A HA 0.055 4.347 4.320 -0.047 0.000 0.216 41 A C 2.319 179.869 177.584 -0.057 0.000 1.170 41 A CA 1.795 53.794 52.037 -0.063 0.000 0.645 41 A CB -1.032 17.938 19.000 -0.049 0.000 0.816 41 A HN 1.535 nan 8.150 nan 0.000 0.447 42 S N -1.417 114.236 115.700 -0.077 0.000 2.368 42 S HA -0.210 4.232 4.470 -0.047 0.000 0.225 42 S C 0.929 175.528 174.600 -0.001 0.000 1.030 42 S CA 1.259 59.431 58.200 -0.047 0.000 0.999 42 S CB -0.345 62.817 63.200 -0.062 0.000 0.844 42 S HN 0.536 nan 8.310 nan 0.000 0.459 43 Q N 0.315 120.095 119.800 -0.034 0.000 2.487 43 Q HA -0.126 4.185 4.340 -0.047 0.000 0.279 43 Q C -0.525 175.682 176.000 0.344 0.000 1.228 43 Q CA 0.972 56.843 55.803 0.115 0.000 0.873 43 Q CB -1.591 27.234 28.738 0.145 0.000 1.260 43 Q HN 0.771 nan 8.270 nan 0.000 0.471 44 R N -0.652 120.005 120.500 0.261 0.000 2.808 44 R HA 0.583 4.894 4.340 -0.047 0.000 0.272 44 R C 0.037 176.610 176.300 0.454 0.000 0.995 44 R CA -1.261 55.059 56.100 0.368 0.000 0.917 44 R CB 0.990 31.397 30.300 0.178 0.000 1.217 44 R HN 0.104 nan 8.270 nan 0.000 0.471 45 M N 1.819 121.707 119.600 0.479 0.000 2.248 45 M HA 0.053 4.504 4.480 -0.047 0.000 0.345 45 M C -0.781 175.705 176.300 0.310 0.000 1.243 45 M CA 1.288 56.856 55.300 0.446 0.000 1.090 45 M CB 0.355 33.187 32.600 0.387 0.000 1.683 45 M HN 0.414 nan 8.290 nan 0.000 0.450 46 E N 6.054 126.343 120.200 0.148 0.000 2.312 46 E HA 0.528 4.850 4.350 -0.047 0.000 0.267 46 E C -2.618 173.891 176.600 -0.152 0.000 0.894 46 E CA -2.180 54.123 56.400 -0.162 0.000 0.773 46 E CB 1.435 31.033 29.700 -0.170 0.000 1.241 46 E HN 0.484 nan 8.360 nan 0.000 0.432 47 P HA 0.106 nan 4.420 nan 0.000 0.275 47 P C -0.308 176.885 177.300 -0.179 0.000 1.227 47 P CA -0.226 62.765 63.100 -0.182 0.000 0.781 47 P CB 0.996 32.517 31.700 -0.297 0.000 0.906 48 R N 0.925 121.313 120.500 -0.185 0.000 2.549 48 R HA 0.489 4.801 4.340 -0.047 0.000 0.361 48 R C 0.151 176.315 176.300 -0.227 0.000 0.969 48 R CA -0.255 55.724 56.100 -0.202 0.000 1.158 48 R CB 0.847 31.022 30.300 -0.208 0.000 1.456 48 R HN 0.557 nan 8.270 nan 0.000 0.540 49 A N 1.422 124.044 122.820 -0.329 0.000 2.498 49 A HA 0.608 4.900 4.320 -0.047 0.000 0.298 49 A C -2.111 175.210 177.584 -0.438 0.000 1.075 49 A CA -1.241 50.531 52.037 -0.442 0.000 0.714 49 A CB 1.965 20.456 19.000 -0.849 0.000 1.299 49 A HN -0.188 nan 8.150 nan 0.000 0.407 50 P HA -0.118 nan 4.420 nan 0.000 0.217 50 P C 1.207 178.472 177.300 -0.059 0.000 1.150 50 P CA 1.360 64.394 63.100 -0.111 0.000 0.832 50 P CB -0.130 31.571 31.700 0.003 0.000 0.787 51 W N -0.276 121.037 121.300 0.022 0.000 2.525 51 W HA 0.065 4.690 4.660 -0.058 0.000 0.259 51 W C 1.407 177.951 176.519 0.042 0.000 1.253 51 W CA -0.126 57.231 57.345 0.021 0.000 1.262 51 W CB -1.474 27.981 29.460 -0.008 0.000 1.122 51 W HN -0.108 nan 8.180 nan 0.000 0.607 52 I N 1.307 121.751 120.570 -0.210 0.000 3.728 52 I HA -0.007 4.134 4.170 -0.047 0.000 0.307 52 I C 2.066 178.320 176.117 0.228 0.000 1.276 52 I CA 0.730 62.014 61.300 -0.026 0.000 1.285 52 I CB -0.206 37.653 38.000 -0.235 0.000 1.038 52 I HN -0.174 nan 8.210 nan 0.000 0.445 53 E N 0.021 120.298 120.200 0.128 0.000 2.333 53 E HA -0.194 4.127 4.350 -0.047 0.000 0.198 53 E C 1.328 178.070 176.600 0.236 0.000 1.007 53 E CA 0.569 57.061 56.400 0.152 0.000 0.845 53 E CB 0.081 29.787 29.700 0.010 0.000 0.766 53 E HN 0.464 nan 8.360 nan 0.000 0.507 54 Q N 0.425 120.350 119.800 0.208 0.000 2.360 54 Q HA 0.045 4.357 4.340 -0.047 0.000 0.202 54 Q C 0.055 176.172 176.000 0.194 0.000 0.915 54 Q CA 0.408 56.322 55.803 0.185 0.000 0.943 54 Q CB 0.399 29.220 28.738 0.139 0.000 1.064 54 Q HN 0.223 nan 8.270 nan 0.000 0.511 55 E N 0.522 120.839 120.200 0.194 0.000 2.398 55 E HA 0.185 4.507 4.350 -0.047 0.000 0.263 55 E C 0.414 177.160 176.600 0.243 0.000 1.046 55 E CA 0.119 56.551 56.400 0.053 0.000 0.908 55 E CB 0.741 30.139 29.700 -0.504 0.000 0.963 55 E HN 0.165 nan 8.360 nan 0.000 0.431 56 G N 2.206 111.137 108.800 0.218 0.000 2.508 56 G HA2 0.134 4.066 3.960 -0.047 0.000 0.278 56 G HA3 0.134 4.066 3.960 -0.047 0.000 0.278 56 G C -1.478 173.649 174.900 0.378 0.000 1.389 56 G CA -0.689 44.582 45.100 0.285 0.000 1.050 56 G HN 0.327 nan 8.290 nan 0.000 0.522 57 P HA -0.101 nan 4.420 nan 0.000 0.218 57 P C 1.325 178.767 177.300 0.236 0.000 1.149 57 P CA 0.877 64.168 63.100 0.317 0.000 0.817 57 P CB 0.265 32.089 31.700 0.207 0.000 0.785 58 E N -0.283 120.028 120.200 0.186 0.000 2.058 58 E HA -0.208 4.114 4.350 -0.047 0.000 0.194 58 E C 2.067 178.726 176.600 0.097 0.000 0.997 58 E CA 1.157 57.637 56.400 0.134 0.000 0.801 58 E CB -1.083 28.702 29.700 0.142 0.000 0.746 58 E HN 0.237 nan 8.360 nan 0.000 0.450 59 Y N -0.431 119.860 120.300 -0.015 0.000 2.070 59 Y HA -0.267 4.252 4.550 -0.051 0.000 0.280 59 Y C 2.224 177.952 175.900 -0.285 0.000 1.148 59 Y CA 2.548 60.532 58.100 -0.192 0.000 1.125 59 Y CB -0.836 37.432 38.460 -0.320 0.000 0.975 59 Y HN 0.064 nan 8.280 nan 0.000 0.492 60 W N 0.768 122.189 121.300 0.202 0.000 2.358 60 W HA -0.187 4.441 4.660 -0.054 0.000 0.303 60 W C 2.178 178.692 176.519 -0.007 0.000 1.208 60 W CA 1.184 58.581 57.345 0.087 0.000 1.274 60 W CB -0.484 29.064 29.460 0.148 0.000 1.138 60 W HN 0.102 nan 8.180 nan 0.000 0.515 61 D N -0.583 119.919 120.400 0.171 0.000 2.117 61 D HA -0.112 4.500 4.640 -0.047 0.000 0.198 61 D C 2.403 178.693 176.300 -0.016 0.000 0.982 61 D CA 1.804 55.855 54.000 0.086 0.000 0.828 61 D CB -1.169 39.680 40.800 0.081 0.000 0.967 61 D HN 0.212 nan 8.370 nan 0.000 0.464 62 G N 1.055 109.805 108.800 -0.082 0.000 2.421 62 G HA2 -0.232 3.700 3.960 -0.047 0.000 0.216 62 G HA3 -0.232 3.700 3.960 -0.047 0.000 0.216 62 G C 1.509 176.273 174.900 -0.227 0.000 1.171 62 G CA 0.487 45.498 45.100 -0.149 0.000 0.775 62 G HN 0.140 nan 8.290 nan 0.000 0.543 63 E N 0.462 120.450 120.200 -0.353 0.000 2.106 63 E HA -0.073 4.249 4.350 -0.047 0.000 0.192 63 E C 2.731 179.217 176.600 -0.189 0.000 0.984 63 E CA 1.183 57.371 56.400 -0.355 0.000 0.806 63 E CB -0.726 28.650 29.700 -0.539 0.000 0.750 63 E HN 0.323 nan 8.360 nan 0.000 0.458 64 T N 1.205 115.715 114.554 -0.073 0.000 2.708 64 T HA -0.153 4.168 4.350 -0.047 0.000 0.266 64 T C 1.944 176.566 174.700 -0.130 0.000 1.037 64 T CA 1.435 63.513 62.100 -0.036 0.000 1.146 64 T CB -0.091 68.830 68.868 0.089 0.000 0.865 64 T HN 0.165 nan 8.240 nan 0.000 0.435 65 R N 1.142 121.581 120.500 -0.102 0.000 2.081 65 R HA -0.086 4.226 4.340 -0.047 0.000 0.235 65 R C 2.163 178.372 176.300 -0.151 0.000 1.131 65 R CA 1.510 57.546 56.100 -0.106 0.000 0.960 65 R CB -0.045 30.209 30.300 -0.075 0.000 0.856 65 R HN 0.317 nan 8.270 nan 0.000 0.436 66 K N -0.264 120.028 120.400 -0.181 0.000 2.103 66 K HA -0.045 4.247 4.320 -0.047 0.000 0.204 66 K C 1.974 178.396 176.600 -0.297 0.000 1.052 66 K CA 0.999 57.169 56.287 -0.196 0.000 0.945 66 K CB -0.074 32.302 32.500 -0.208 0.000 0.722 66 K HN 0.027 nan 8.250 nan 0.000 0.443 67 V N 1.811 121.507 119.914 -0.362 0.000 2.515 67 V HA -0.228 3.863 4.120 -0.047 0.000 0.250 67 V C 1.764 177.584 176.094 -0.456 0.000 1.058 67 V CA 1.744 63.800 62.300 -0.407 0.000 1.064 67 V CB -0.152 31.464 31.823 -0.345 0.000 0.675 67 V HN 0.230 nan 8.190 nan 0.000 0.461 68 K N -0.111 120.008 120.400 -0.468 0.000 2.097 68 K HA -0.047 4.244 4.320 -0.047 0.000 0.205 68 K C 2.210 178.643 176.600 -0.279 0.000 1.050 68 K CA 1.332 57.375 56.287 -0.406 0.000 0.938 68 K CB -0.363 31.987 32.500 -0.249 0.000 0.718 68 K HN 0.539 nan 8.250 nan 0.000 0.442 69 A N 0.845 123.556 122.820 -0.181 0.000 1.930 69 A HA -0.177 4.114 4.320 -0.047 0.000 0.217 69 A C 1.624 179.166 177.584 -0.070 0.000 1.175 69 A CA 1.478 53.453 52.037 -0.102 0.000 0.627 69 A CB -0.622 18.347 19.000 -0.052 0.000 0.815 69 A HN 0.242 nan 8.150 nan 0.000 0.443 70 H N -0.693 118.223 119.070 -0.257 0.000 2.389 70 H HA -0.046 4.480 4.556 -0.049 0.000 0.299 70 H C 2.570 177.679 175.328 -0.364 0.000 1.081 70 H CA 1.238 57.143 56.048 -0.238 0.000 1.345 70 H CB -0.447 29.196 29.762 -0.199 0.000 1.393 70 H HN 0.481 nan 8.280 nan 0.000 0.520 71 S N -0.224 115.051 115.700 -0.707 0.000 2.359 71 S HA -0.197 4.244 4.470 -0.047 0.000 0.224 71 S C 2.036 176.397 174.600 -0.399 0.000 1.035 71 S CA 1.264 58.763 58.200 -1.168 0.000 1.018 71 S CB 0.029 62.623 63.200 -1.010 0.000 0.876 71 S HN 0.365 nan 8.310 nan 0.000 0.448 72 Q N 0.472 120.117 119.800 -0.259 0.000 2.079 72 Q HA -0.067 4.245 4.340 -0.047 0.000 0.200 72 Q C 2.625 178.560 176.000 -0.109 0.000 0.974 72 Q CA 1.947 57.667 55.803 -0.139 0.000 0.840 72 Q CB -1.470 27.200 28.738 -0.113 0.000 0.898 72 Q HN 0.889 nan 8.270 nan 0.000 0.430 73 T N -2.247 112.227 114.554 -0.133 0.000 2.788 73 T HA -0.194 4.128 4.350 -0.047 0.000 0.268 73 T C 1.548 176.158 174.700 -0.150 0.000 1.044 73 T CA 1.686 63.693 62.100 -0.154 0.000 1.139 73 T CB -0.453 68.287 68.868 -0.214 0.000 0.867 73 T HN 0.331 nan 8.240 nan 0.000 0.454 74 H N 0.781 119.827 119.070 -0.040 0.000 2.387 74 H HA 0.149 4.679 4.556 -0.043 0.000 0.299 74 H C 2.580 177.927 175.328 0.031 0.000 1.090 74 H CA 1.688 57.767 56.048 0.052 0.000 1.332 74 H CB -0.169 29.681 29.762 0.147 0.000 1.386 74 H HN 0.368 nan 8.280 nan 0.000 0.516 75 R N 0.496 121.047 120.500 0.086 0.000 2.083 75 R HA -0.135 4.177 4.340 -0.047 0.000 0.237 75 R C 1.896 178.199 176.300 0.006 0.000 1.137 75 R CA 1.592 57.722 56.100 0.050 0.000 0.951 75 R CB -0.490 29.817 30.300 0.012 0.000 0.851 75 R HN 0.149 nan 8.270 nan 0.000 0.434 76 V N 1.680 121.575 119.914 -0.033 0.000 2.343 76 V HA -0.246 3.846 4.120 -0.047 0.000 0.247 76 V C 1.679 177.715 176.094 -0.096 0.000 1.051 76 V CA 2.172 64.433 62.300 -0.066 0.000 1.036 76 V CB -0.560 31.217 31.823 -0.077 0.000 0.654 76 V HN 0.421 nan 8.190 nan 0.000 0.451 77 D N 0.128 120.475 120.400 -0.089 0.000 2.149 77 D HA -0.168 4.444 4.640 -0.047 0.000 0.198 77 D C 2.126 178.335 176.300 -0.152 0.000 0.990 77 D CA 1.194 55.112 54.000 -0.137 0.000 0.839 77 D CB -0.315 40.436 40.800 -0.082 0.000 0.948 77 D HN 0.348 nan 8.370 nan 0.000 0.460 78 L N 0.498 121.699 121.223 -0.038 0.000 2.079 78 L HA -0.122 4.190 4.340 -0.047 0.000 0.210 78 L C 2.526 179.346 176.870 -0.083 0.000 1.081 78 L CA 1.485 56.321 54.840 -0.007 0.000 0.752 78 L CB -0.539 41.578 42.059 0.096 0.000 0.896 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 G N -1.413 107.330 108.800 -0.094 0.000 2.394 79 G HA2 -0.190 3.742 3.960 -0.047 0.000 0.215 79 G HA3 -0.190 3.742 3.960 -0.047 0.000 0.215 79 G C 1.558 176.323 174.900 -0.226 0.000 1.165 79 G CA 1.018 46.048 45.100 -0.118 0.000 0.784 79 G HN 0.259 nan 8.290 nan 0.000 0.535 80 T N 1.518 115.883 114.554 -0.315 0.000 2.720 80 T HA -0.065 4.257 4.350 -0.047 0.000 0.268 80 T C 2.421 176.637 174.700 -0.807 0.000 1.037 80 T CA 0.998 62.763 62.100 -0.559 0.000 1.144 80 T CB -0.192 68.336 68.868 -0.566 0.000 0.864 80 T HN 0.135 nan 8.240 nan 0.000 0.444 81 L N 0.251 121.106 121.223 -0.613 0.000 2.109 81 L HA 0.040 4.351 4.340 -0.047 0.000 0.207 81 L C 2.803 179.547 176.870 -0.211 0.000 1.086 81 L CA 1.070 55.586 54.840 -0.540 0.000 0.760 81 L CB -0.436 41.059 42.059 -0.939 0.000 0.910 81 L HN 0.103 nan 8.230 nan 0.000 0.437 82 R N 0.201 120.590 120.500 -0.185 0.000 2.105 82 R HA -0.164 4.148 4.340 -0.047 0.000 0.239 82 R C 2.220 178.503 176.300 -0.027 0.000 1.135 82 R CA 1.538 57.596 56.100 -0.071 0.000 0.967 82 R CB -0.461 29.802 30.300 -0.061 0.000 0.861 82 R HN 0.425 nan 8.270 nan 0.000 0.442 83 G N -0.453 108.277 108.800 -0.116 0.000 2.414 83 G HA2 -0.252 3.680 3.960 -0.047 0.000 0.215 83 G HA3 -0.252 3.680 3.960 -0.047 0.000 0.215 83 G C 0.925 175.827 174.900 0.004 0.000 1.188 83 G CA 0.475 45.525 45.100 -0.083 0.000 0.783 83 G HN 0.289 nan 8.290 nan 0.000 0.537 84 Y N -0.282 119.935 120.300 -0.139 0.000 2.315 84 Y HA -0.016 4.505 4.550 -0.048 0.000 0.288 84 Y C 1.844 177.535 175.900 -0.349 0.000 1.154 84 Y CA 0.030 57.965 58.100 -0.275 0.000 1.229 84 Y CB -0.552 37.657 38.460 -0.419 0.000 0.980 84 Y HN 0.327 nan 8.280 nan 0.000 0.540 85 Y N -0.644 119.725 120.300 0.115 0.000 2.507 85 Y HA 0.163 4.685 4.550 -0.046 0.000 0.254 85 Y C 0.813 176.749 175.900 0.060 0.000 1.171 85 Y CA -0.649 57.508 58.100 0.095 0.000 1.238 85 Y CB -0.370 38.169 38.460 0.131 0.000 1.148 85 Y HN 0.019 nan 8.280 nan 0.000 0.525 86 N N 1.879 120.665 118.700 0.145 0.000 2.686 86 N HA -0.245 4.467 4.740 -0.047 0.000 0.261 86 N C -0.813 174.760 175.510 0.106 0.000 1.001 86 N CA 0.591 53.697 53.050 0.094 0.000 0.764 86 N CB -0.598 37.931 38.487 0.071 0.000 0.898 86 N HN 0.508 nan 8.380 nan 0.000 0.544 87 Q N -0.386 119.475 119.800 0.102 0.000 2.195 87 Q HA 0.489 4.801 4.340 -0.047 0.000 0.250 87 Q C 0.137 176.191 176.000 0.091 0.000 0.988 87 Q CA -0.799 55.064 55.803 0.100 0.000 0.911 87 Q CB 1.355 30.128 28.738 0.058 0.000 1.258 87 Q HN 0.351 nan 8.270 nan 0.000 0.475 88 S N -0.016 115.755 115.700 0.119 0.000 2.593 88 S HA -0.037 4.404 4.470 -0.047 0.000 0.269 88 S C 0.728 175.395 174.600 0.111 0.000 1.334 88 S CA -0.141 58.118 58.200 0.099 0.000 1.015 88 S CB 0.781 64.035 63.200 0.091 0.000 0.912 88 S HN 0.701 nan 8.310 nan 0.000 0.541 89 E N 1.974 122.220 120.200 0.077 0.000 2.481 89 E HA 0.219 4.540 4.350 -0.047 0.000 0.195 89 E C 1.384 178.030 176.600 0.078 0.000 1.047 89 E CA 1.020 57.465 56.400 0.075 0.000 0.867 89 E CB -0.292 29.436 29.700 0.047 0.000 0.858 89 E HN 0.620 nan 8.360 nan 0.000 0.513 90 A N -0.151 122.711 122.820 0.071 0.000 2.132 90 A HA 0.348 4.640 4.320 -0.047 0.000 0.213 90 A C 1.374 178.981 177.584 0.038 0.000 1.154 90 A CA 0.513 52.579 52.037 0.048 0.000 0.753 90 A CB -0.211 18.808 19.000 0.032 0.000 0.826 90 A HN 0.245 nan 8.150 nan 0.000 0.469 91 G N -0.477 108.359 108.800 0.059 0.000 2.425 91 G HA2 0.420 4.352 3.960 -0.047 0.000 0.302 91 G HA3 0.420 4.352 3.960 -0.047 0.000 0.302 91 G C -0.079 174.755 174.900 -0.111 0.000 1.159 91 G CA 0.141 45.211 45.100 -0.051 0.000 0.865 91 G HN 0.182 nan 8.290 nan 0.000 0.515 92 S N 0.186 115.759 115.700 -0.212 0.000 2.565 92 S HA 0.476 4.918 4.470 -0.047 0.000 0.274 92 S C -0.387 173.991 174.600 -0.370 0.000 1.309 92 S CA -0.367 57.739 58.200 -0.157 0.000 1.043 92 S CB 0.226 63.365 63.200 -0.101 0.000 0.939 92 S HN 0.623 nan 8.310 nan 0.000 0.504 93 H N 0.547 119.628 119.070 0.019 0.000 2.928 93 H HA 0.510 5.037 4.556 -0.048 0.000 0.371 93 H C -0.735 174.613 175.328 0.033 0.000 1.186 93 H CA -0.627 55.410 56.048 -0.019 0.000 1.134 93 H CB 2.096 31.890 29.762 0.053 0.000 1.824 93 H HN 0.534 nan 8.280 nan 0.000 0.554 94 T N 1.656 116.278 114.554 0.113 0.000 2.841 94 T HA 0.487 4.808 4.350 -0.047 0.000 0.283 94 T C -0.856 173.993 174.700 0.248 0.000 1.000 94 T CA -0.720 61.461 62.100 0.135 0.000 0.977 94 T CB 1.305 70.201 68.868 0.047 0.000 0.979 94 T HN 0.193 nan 8.240 nan 0.000 0.446 95 V N 3.417 123.505 119.914 0.290 0.000 2.495 95 V HA 0.504 4.596 4.120 -0.047 0.000 0.298 95 V C -0.418 175.836 176.094 0.266 0.000 1.031 95 V CA -0.768 61.752 62.300 0.366 0.000 0.871 95 V CB 1.772 33.856 31.823 0.436 0.000 0.988 95 V HN 0.829 nan 8.190 nan 0.000 0.432 96 Q N 3.230 123.191 119.800 0.268 0.000 2.394 96 Q HA 0.704 5.015 4.340 -0.047 0.000 0.273 96 Q C -0.796 175.305 176.000 0.169 0.000 1.089 96 Q CA -0.763 55.153 55.803 0.189 0.000 0.812 96 Q CB 3.243 32.079 28.738 0.164 0.000 1.353 96 Q HN 0.656 nan 8.270 nan 0.000 0.438 97 R N 2.296 122.873 120.500 0.128 0.000 2.621 97 R HA 0.579 4.890 4.340 -0.047 0.000 0.284 97 R C -1.681 174.740 176.300 0.202 0.000 0.998 97 R CA -0.551 55.531 56.100 -0.030 0.000 0.895 97 R CB 1.624 31.783 30.300 -0.234 0.000 1.195 97 R HN 0.614 nan 8.270 nan 0.000 0.450 98 M N 4.996 124.676 119.600 0.133 0.000 2.457 98 M HA 0.405 4.856 4.480 -0.047 0.000 0.300 98 M C -2.050 174.373 176.300 0.205 0.000 1.141 98 M CA -0.619 54.717 55.300 0.060 0.000 0.901 98 M CB 1.904 34.499 32.600 -0.009 0.000 1.687 98 M HN 0.721 nan 8.290 nan 0.000 0.449 99 Y N 1.030 121.470 120.300 0.234 0.000 2.625 99 Y HA 0.936 5.465 4.550 -0.036 0.000 0.338 99 Y C -0.500 175.636 175.900 0.392 0.000 1.123 99 Y CA -0.458 57.871 58.100 0.381 0.000 1.046 99 Y CB 0.979 39.751 38.460 0.519 0.000 1.299 99 Y HN 1.003 nan 8.280 nan 0.000 0.464 100 G N -0.699 108.571 108.800 0.783 0.000 2.333 100 G HA2 0.491 4.422 3.960 -0.047 0.000 0.288 100 G HA3 0.491 4.422 3.960 -0.047 0.000 0.288 100 G C -1.588 173.640 174.900 0.546 0.000 1.286 100 G CA -0.373 45.096 45.100 0.614 0.000 0.865 100 G HN 1.726 nan 8.290 nan 0.000 0.506 101 c N -1.234 117.603 118.600 0.396 0.000 3.239 101 c HA 0.891 5.433 4.570 -0.047 0.000 0.317 101 c C -1.643 172.561 174.090 0.189 0.000 1.310 101 c CA -1.204 55.293 56.329 0.281 0.000 1.371 101 c CB 1.675 44.327 42.510 0.237 0.000 1.714 101 c HN 0.773 nan 8.230 nan 0.000 0.473 102 D N 0.987 121.415 120.400 0.046 0.000 2.481 102 D HA 0.670 5.281 4.640 -0.047 0.000 0.244 102 D C -0.379 175.830 176.300 -0.151 0.000 1.057 102 D CA -0.083 53.911 54.000 -0.009 0.000 0.848 102 D CB 2.186 42.990 40.800 0.005 0.000 1.388 102 D HN 0.962 nan 8.370 nan 0.000 0.475 103 V N -1.053 118.815 119.914 -0.078 0.000 2.769 103 V HA 0.953 5.044 4.120 -0.047 0.000 0.312 103 V C 0.676 176.760 176.094 -0.016 0.000 1.061 103 V CA -0.725 61.538 62.300 -0.061 0.000 0.931 103 V CB 1.506 33.321 31.823 -0.014 0.000 1.010 103 V HN 0.496 nan 8.190 nan 0.000 0.433 104 G N 1.688 110.495 108.800 0.012 0.000 2.494 104 G HA2 0.357 4.288 3.960 -0.047 0.000 0.270 104 G HA3 0.357 4.288 3.960 -0.047 0.000 0.270 104 G C 0.980 175.958 174.900 0.129 0.000 1.423 104 G CA 0.114 45.235 45.100 0.035 0.000 1.055 104 G HN 1.558 nan 8.290 nan 0.000 0.536 105 S N -0.888 114.875 115.700 0.105 0.000 2.607 105 S HA -0.046 4.396 4.470 -0.047 0.000 0.224 105 S C 1.106 175.813 174.600 0.178 0.000 0.969 105 S CA 1.239 59.532 58.200 0.154 0.000 0.927 105 S CB -0.006 63.232 63.200 0.063 0.000 0.772 105 S HN 0.597 nan 8.310 nan 0.000 0.533 106 D N -1.278 119.218 120.400 0.159 0.000 2.369 106 D HA 0.012 4.624 4.640 -0.047 0.000 0.211 106 D C -0.109 176.327 176.300 0.227 0.000 1.077 106 D CA -0.454 53.609 54.000 0.105 0.000 0.842 106 D CB -0.791 40.048 40.800 0.064 0.000 0.947 106 D HN 0.340 nan 8.370 nan 0.000 0.509 107 W N 1.202 122.519 121.300 0.028 0.000 3.834 107 W HA -0.243 4.392 4.660 -0.041 0.000 0.320 107 W C -0.222 176.315 176.519 0.030 0.000 1.201 107 W CA -0.512 56.856 57.345 0.037 0.000 0.701 107 W CB -2.563 26.913 29.460 0.026 0.000 2.264 107 W HN 0.085 nan 8.180 nan 0.000 1.413 108 R N 0.144 120.764 120.500 0.201 0.000 2.500 108 R HA 0.454 4.766 4.340 -0.047 0.000 0.277 108 R C 0.375 176.744 176.300 0.114 0.000 1.026 108 R CA -1.144 55.049 56.100 0.155 0.000 1.058 108 R CB 0.518 30.893 30.300 0.126 0.000 1.078 108 R HN -0.123 nan 8.270 nan 0.000 0.509 109 F N 2.319 122.290 119.950 0.034 0.000 2.612 109 F HA -0.097 4.402 4.527 -0.046 0.000 0.389 109 F C 0.500 176.307 175.800 0.011 0.000 1.055 109 F CA 0.280 58.288 58.000 0.013 0.000 1.232 109 F CB 0.449 39.446 39.000 -0.006 0.000 1.044 109 F HN 0.406 nan 8.300 nan 0.000 0.560 110 L N 5.299 125.935 121.223 -0.979 0.000 2.586 110 L HA 0.451 4.762 4.340 -0.047 0.000 0.204 110 L C 0.054 176.353 176.870 -0.952 0.000 1.053 110 L CA 0.588 55.012 54.840 -0.693 0.000 0.856 110 L CB -0.108 41.754 42.059 -0.328 0.000 1.192 110 L HN 0.731 nan 8.230 nan 0.000 0.484 111 R N -1.331 118.499 120.500 -1.116 0.000 2.680 111 R HA 0.583 4.894 4.340 -0.047 0.000 0.269 111 R C -1.236 174.735 176.300 -0.548 0.000 1.026 111 R CA -0.274 55.407 56.100 -0.699 0.000 0.889 111 R CB 1.580 31.611 30.300 -0.447 0.000 1.241 111 R HN 0.180 nan 8.270 nan 0.000 0.463 112 G N 1.451 110.101 108.800 -0.252 0.000 2.498 112 G HA2 0.656 4.587 3.960 -0.047 0.000 0.312 112 G HA3 0.656 4.587 3.960 -0.047 0.000 0.312 112 G C -1.875 172.790 174.900 -0.391 0.000 1.230 112 G CA -0.374 44.703 45.100 -0.039 0.000 0.968 112 G HN 0.391 nan 8.290 nan 0.000 0.481 113 Y N -0.903 119.570 120.300 0.289 0.000 2.524 113 Y HA 0.625 5.155 4.550 -0.034 0.000 0.347 113 Y C -0.426 175.729 175.900 0.425 0.000 1.005 113 Y CA -0.892 57.383 58.100 0.292 0.000 1.025 113 Y CB 3.025 41.629 38.460 0.239 0.000 1.275 113 Y HN 0.801 nan 8.280 nan 0.000 0.460 114 H N 2.018 121.383 119.070 0.491 0.000 3.235 114 H HA 0.410 4.939 4.556 -0.045 0.000 0.324 114 H C -1.672 174.001 175.328 0.575 0.000 1.059 114 H CA -0.546 55.809 56.048 0.512 0.000 1.497 114 H CB 0.977 30.998 29.762 0.431 0.000 1.986 114 H HN 0.683 nan 8.280 nan 0.000 0.444 115 Q N 3.688 123.630 119.800 0.238 0.000 2.435 115 Q HA 0.386 4.697 4.340 -0.047 0.000 0.282 115 Q C -1.848 174.345 176.000 0.323 0.000 1.020 115 Q CA -1.123 54.907 55.803 0.378 0.000 0.820 115 Q CB 2.389 31.344 28.738 0.361 0.000 1.436 115 Q HN 0.429 nan 8.270 nan 0.000 0.395 116 Y N -0.263 120.217 120.300 0.299 0.000 2.512 116 Y HA 0.817 5.343 4.550 -0.041 0.000 0.348 116 Y C -0.609 175.497 175.900 0.342 0.000 0.990 116 Y CA -0.460 57.837 58.100 0.327 0.000 1.033 116 Y CB 2.856 41.553 38.460 0.394 0.000 1.259 116 Y HN 0.919 nan 8.280 nan 0.000 0.461 117 A N 1.849 124.954 122.820 0.474 0.000 2.435 117 A HA 0.724 5.015 4.320 -0.047 0.000 0.304 117 A C -2.460 175.366 177.584 0.402 0.000 1.064 117 A CA -0.671 51.599 52.037 0.388 0.000 0.727 117 A CB 1.277 20.429 19.000 0.252 0.000 1.284 117 A HN 0.605 nan 8.150 nan 0.000 0.415 118 Y N 1.245 121.652 120.300 0.179 0.000 2.338 118 Y HA 0.423 4.944 4.550 -0.048 0.000 0.333 118 Y C -0.315 175.611 175.900 0.043 0.000 0.968 118 Y CA -1.192 56.947 58.100 0.065 0.000 1.123 118 Y CB 1.145 39.570 38.460 -0.057 0.000 1.165 118 Y HN 0.887 nan 8.280 nan 0.000 0.452 119 D N 4.685 124.896 120.400 -0.316 0.000 2.708 119 D HA -0.187 4.425 4.640 -0.047 0.000 0.236 119 D C 1.177 177.410 176.300 -0.111 0.000 1.146 119 D CA 1.960 55.785 54.000 -0.292 0.000 0.662 119 D CB -1.096 39.412 40.800 -0.486 0.000 1.059 119 D HN 1.285 nan 8.370 nan 0.000 0.428 120 G N -0.217 108.575 108.800 -0.013 0.000 2.176 120 G HA2 -0.343 3.588 3.960 -0.047 0.000 0.253 120 G HA3 -0.343 3.588 3.960 -0.047 0.000 0.253 120 G C 0.232 175.163 174.900 0.052 0.000 0.979 120 G CA 0.917 46.028 45.100 0.019 0.000 0.641 120 G HN 0.770 nan 8.290 nan 0.000 0.530 121 K N 0.339 120.787 120.400 0.079 0.000 2.375 121 K HA 0.611 4.902 4.320 -0.047 0.000 0.249 121 K C -1.117 175.601 176.600 0.196 0.000 0.942 121 K CA -0.994 55.361 56.287 0.114 0.000 0.806 121 K CB 1.806 34.360 32.500 0.089 0.000 1.227 121 K HN -0.119 nan 8.250 nan 0.000 0.430 122 D N 1.908 122.419 120.400 0.185 0.000 2.648 122 D HA -0.103 4.509 4.640 -0.047 0.000 0.229 122 D C -0.183 176.291 176.300 0.289 0.000 1.119 122 D CA 0.626 54.763 54.000 0.227 0.000 0.850 122 D CB 0.242 41.145 40.800 0.171 0.000 1.169 122 D HN 0.622 nan 8.370 nan 0.000 0.489 123 Y N 2.932 123.360 120.300 0.213 0.000 2.583 123 Y HA 0.393 4.914 4.550 -0.049 0.000 0.270 123 Y C 0.154 176.127 175.900 0.122 0.000 1.113 123 Y CA 0.058 58.270 58.100 0.187 0.000 1.307 123 Y CB 0.629 39.226 38.460 0.229 0.000 1.369 123 Y HN 0.430 nan 8.280 nan 0.000 0.506 124 I N 0.668 121.339 120.570 0.168 0.000 2.827 124 I HA 0.664 4.806 4.170 -0.047 0.000 0.298 124 I C -1.899 174.465 176.117 0.411 0.000 1.235 124 I CA -1.081 60.279 61.300 0.100 0.000 1.021 124 I CB 2.137 40.011 38.000 -0.211 0.000 1.259 124 I HN 0.170 nan 8.210 nan 0.000 0.427 125 A N 6.042 129.148 122.820 0.476 0.000 2.455 125 A HA 0.622 4.913 4.320 -0.047 0.000 0.300 125 A C -1.600 176.357 177.584 0.621 0.000 1.040 125 A CA -0.518 51.853 52.037 0.556 0.000 0.697 125 A CB 1.594 20.814 19.000 0.367 0.000 1.265 125 A HN 0.655 nan 8.150 nan 0.000 0.407 126 L N 2.143 123.712 121.223 0.577 0.000 2.455 126 L HA 0.260 4.572 4.340 -0.047 0.000 0.272 126 L C 0.572 177.451 176.870 0.015 0.000 1.174 126 L CA 0.566 55.386 54.840 -0.033 0.000 0.869 126 L CB 0.067 42.071 42.059 -0.092 0.000 1.130 126 L HN 0.701 nan 8.230 nan 0.000 0.474 127 K N 3.521 123.856 120.400 -0.109 0.000 2.149 127 K HA 0.018 4.309 4.320 -0.047 0.000 0.245 127 K C 0.882 177.457 176.600 -0.041 0.000 1.024 127 K CA -0.239 56.031 56.287 -0.028 0.000 0.899 127 K CB 0.486 32.962 32.500 -0.039 0.000 1.038 127 K HN 0.699 nan 8.250 nan 0.000 0.496 128 E N 1.262 121.456 120.200 -0.009 0.000 2.160 128 E HA -0.220 4.102 4.350 -0.047 0.000 0.195 128 E C 0.973 177.559 176.600 -0.023 0.000 0.991 128 E CA 1.697 58.084 56.400 -0.022 0.000 0.810 128 E CB 0.068 29.767 29.700 -0.002 0.000 0.742 128 E HN 0.565 nan 8.360 nan 0.000 0.466 129 D N 0.003 120.383 120.400 -0.034 0.000 2.371 129 D HA -0.161 4.450 4.640 -0.047 0.000 0.221 129 D C 1.022 177.279 176.300 -0.071 0.000 0.986 129 D CA 0.290 54.268 54.000 -0.038 0.000 0.899 129 D CB -0.485 40.294 40.800 -0.036 0.000 0.902 129 D HN 0.309 nan 8.370 nan 0.000 0.530 130 L N -1.484 119.671 121.223 -0.113 0.000 3.839 130 L HA -0.299 4.012 4.340 -0.047 0.000 0.416 130 L C 0.951 177.699 176.870 -0.202 0.000 1.195 130 L CA 0.526 55.267 54.840 -0.165 0.000 0.946 130 L CB -1.647 40.351 42.059 -0.101 0.000 1.891 130 L HN 0.219 nan 8.230 nan 0.000 0.963 131 R N -1.237 119.135 120.500 -0.214 0.000 2.556 131 R HA 0.201 4.513 4.340 -0.047 0.000 0.276 131 R C 0.609 176.777 176.300 -0.219 0.000 0.931 131 R CA 0.743 56.742 56.100 -0.167 0.000 1.061 131 R CB 1.122 31.375 30.300 -0.078 0.000 1.432 131 R HN 0.480 nan 8.270 nan 0.000 0.547 132 S N -1.066 114.441 115.700 -0.322 0.000 2.661 132 S HA 0.607 5.049 4.470 -0.047 0.000 0.285 132 S C -1.447 172.900 174.600 -0.423 0.000 1.138 132 S CA -0.906 57.138 58.200 -0.260 0.000 0.855 132 S CB 1.492 64.655 63.200 -0.062 0.000 1.136 132 S HN 0.187 nan 8.310 nan 0.000 0.484 133 W N 0.136 121.496 121.300 0.100 0.000 2.761 133 W HA 0.607 5.237 4.660 -0.051 0.000 0.340 133 W C -0.603 175.955 176.519 0.065 0.000 1.072 133 W CA -0.560 56.853 57.345 0.114 0.000 1.215 133 W CB 2.233 31.769 29.460 0.126 0.000 1.420 133 W HN 0.592 nan 8.180 nan 0.000 0.519 134 T N 2.564 117.312 114.554 0.323 0.000 2.758 134 T HA 0.688 5.009 4.350 -0.047 0.000 0.285 134 T C -0.591 174.181 174.700 0.120 0.000 0.981 134 T CA -0.440 61.767 62.100 0.178 0.000 0.965 134 T CB 0.875 69.836 68.868 0.155 0.000 0.927 134 T HN 0.485 nan 8.240 nan 0.000 0.448 135 A N 1.901 124.729 122.820 0.014 0.000 2.357 135 A HA 0.779 5.070 4.320 -0.047 0.000 0.295 135 A C 0.851 178.376 177.584 -0.099 0.000 1.121 135 A CA -0.603 51.357 52.037 -0.128 0.000 0.742 135 A CB 0.971 19.817 19.000 -0.257 0.000 1.181 135 A HN 0.880 nan 8.150 nan 0.000 0.454 136 A N 1.945 124.721 122.820 -0.073 0.000 1.887 136 A HA 0.251 4.542 4.320 -0.047 0.000 0.212 136 A C 0.581 178.137 177.584 -0.047 0.000 1.198 136 A CA 0.766 52.786 52.037 -0.029 0.000 0.628 136 A CB -0.337 18.675 19.000 0.021 0.000 0.847 136 A HN 0.684 nan 8.150 nan 0.000 0.449 137 D N -0.656 119.711 120.400 -0.056 0.000 2.423 137 D HA 0.208 4.819 4.640 -0.047 0.000 0.238 137 D C 0.845 177.067 176.300 -0.131 0.000 1.142 137 D CA 0.049 54.032 54.000 -0.029 0.000 0.884 137 D CB 0.741 41.599 40.800 0.096 0.000 1.199 137 D HN 0.219 nan 8.370 nan 0.000 0.438 138 M N 2.725 122.262 119.600 -0.105 0.000 2.117 138 M HA -0.106 4.345 4.480 -0.047 0.000 0.262 138 M C 1.686 177.822 176.300 -0.273 0.000 1.065 138 M CA 1.688 56.892 55.300 -0.160 0.000 1.114 138 M CB -0.386 32.149 32.600 -0.109 0.000 1.361 138 M HN 0.455 nan 8.290 nan 0.000 0.408 139 A N 0.024 122.669 122.820 -0.290 0.000 1.908 139 A HA -0.037 4.255 4.320 -0.047 0.000 0.218 139 A C 2.340 179.606 177.584 -0.529 0.000 1.181 139 A CA 2.087 53.826 52.037 -0.498 0.000 0.627 139 A CB -1.524 16.955 19.000 -0.868 0.000 0.818 139 A HN 0.685 nan 8.150 nan 0.000 0.445 140 A N -1.287 121.270 122.820 -0.438 0.000 2.172 140 A HA -0.097 4.195 4.320 -0.047 0.000 0.216 140 A C 1.926 179.090 177.584 -0.700 0.000 1.154 140 A CA 1.365 52.955 52.037 -0.745 0.000 0.701 140 A CB -0.358 18.029 19.000 -1.022 0.000 0.789 140 A HN 0.512 nan 8.150 nan 0.000 0.465 141 Q N -0.403 119.040 119.800 -0.594 0.000 2.170 141 Q HA -0.114 4.197 4.340 -0.047 0.000 0.203 141 Q C 1.993 177.435 176.000 -0.930 0.000 0.976 141 Q CA 1.943 57.319 55.803 -0.711 0.000 0.858 141 Q CB -1.068 27.350 28.738 -0.534 0.000 0.907 141 Q HN 0.660 nan 8.270 nan 0.000 0.433 142 T N 0.634 114.741 114.554 -0.744 0.000 2.777 142 T HA -0.094 4.228 4.350 -0.047 0.000 0.266 142 T C 1.861 176.213 174.700 -0.581 0.000 1.040 142 T CA 1.739 63.465 62.100 -0.622 0.000 1.141 142 T CB -0.221 68.185 68.868 -0.769 0.000 0.868 142 T HN 0.323 nan 8.240 nan 0.000 0.444 143 T N 1.586 115.729 114.554 -0.686 0.000 2.777 143 T HA -0.048 4.274 4.350 -0.047 0.000 0.266 143 T C 1.971 176.059 174.700 -1.020 0.000 1.040 143 T CA 1.169 62.768 62.100 -0.834 0.000 1.141 143 T CB -0.141 68.204 68.868 -0.872 0.000 0.868 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 K N 0.155 120.045 120.400 -0.850 0.000 2.026 144 K HA -0.206 4.086 4.320 -0.047 0.000 0.208 144 K C 2.198 178.615 176.600 -0.306 0.000 1.048 144 K CA 1.507 57.416 56.287 -0.630 0.000 0.929 144 K CB -0.154 32.090 32.500 -0.427 0.000 0.713 144 K HN 0.349 nan 8.250 nan 0.000 0.439 145 H N 0.773 119.681 119.070 -0.270 0.000 2.353 145 H HA -0.105 4.422 4.556 -0.047 0.000 0.300 145 H C 2.002 177.249 175.328 -0.136 0.000 1.090 145 H CA 1.578 57.529 56.048 -0.162 0.000 1.327 145 H CB -0.235 29.435 29.762 -0.153 0.000 1.383 145 H HN 0.312 nan 8.280 nan 0.000 0.508 146 K N 0.027 120.384 120.400 -0.071 0.000 2.026 146 K HA -0.163 4.128 4.320 -0.047 0.000 0.208 146 K C 1.875 178.524 176.600 0.080 0.000 1.048 146 K CA 1.335 57.607 56.287 -0.025 0.000 0.929 146 K CB -0.131 32.326 32.500 -0.072 0.000 0.713 146 K HN 0.154 nan 8.250 nan 0.000 0.439 147 W N 1.916 123.076 121.300 -0.232 0.000 2.388 147 W HA -0.049 4.581 4.660 -0.050 0.000 0.294 147 W C 1.928 178.370 176.519 -0.127 0.000 1.212 147 W CA 0.791 57.974 57.345 -0.270 0.000 1.271 147 W CB -0.683 28.387 29.460 -0.650 0.000 1.126 147 W HN 0.287 nan 8.180 nan 0.000 0.535 148 E N -0.168 120.103 120.200 0.118 0.000 2.077 148 E HA -0.162 4.159 4.350 -0.047 0.000 0.193 148 E C 2.323 178.824 176.600 -0.165 0.000 0.989 148 E CA 1.609 58.051 56.400 0.070 0.000 0.800 148 E CB -0.428 29.331 29.700 0.099 0.000 0.746 148 E HN 0.130 nan 8.360 nan 0.000 0.452 149 A N 1.058 123.824 122.820 -0.091 0.000 1.930 149 A HA 0.016 4.307 4.320 -0.047 0.000 0.217 149 A C 2.211 179.734 177.584 -0.103 0.000 1.175 149 A CA 1.408 53.381 52.037 -0.106 0.000 0.627 149 A CB -0.263 18.725 19.000 -0.020 0.000 0.815 149 A HN 0.260 nan 8.150 nan 0.000 0.443 150 A N -1.925 120.873 122.820 -0.036 0.000 2.251 150 A HA 0.230 4.522 4.320 -0.047 0.000 0.209 150 A C 0.565 178.200 177.584 0.084 0.000 1.187 150 A CA 0.277 52.342 52.037 0.046 0.000 0.823 150 A CB -0.621 18.410 19.000 0.051 0.000 0.846 150 A HN 0.580 nan 8.150 nan 0.000 0.486 151 H N -1.487 117.639 119.070 0.092 0.000 2.692 151 H HA -0.139 4.389 4.556 -0.048 0.000 0.316 151 H C 1.173 176.544 175.328 0.071 0.000 1.176 151 H CA 0.626 56.730 56.048 0.093 0.000 1.142 151 H CB -1.925 27.865 29.762 0.046 0.000 1.475 151 H HN 0.301 nan 8.280 nan 0.000 0.423 152 V N -0.209 119.778 119.914 0.121 0.000 2.515 152 V HA -0.253 3.838 4.120 -0.047 0.000 0.250 152 V C 2.593 178.768 176.094 0.135 0.000 1.058 152 V CA 1.976 64.283 62.300 0.012 0.000 1.064 152 V CB -0.503 31.175 31.823 -0.242 0.000 0.675 152 V HN 0.712 nan 8.190 nan 0.000 0.461 153 A N -0.057 122.967 122.820 0.339 0.000 1.902 153 A HA -0.227 4.065 4.320 -0.047 0.000 0.217 153 A C 2.116 179.715 177.584 0.026 0.000 1.181 153 A CA 1.875 53.997 52.037 0.142 0.000 0.623 153 A CB -0.452 18.532 19.000 -0.026 0.000 0.818 153 A HN 0.532 nan 8.150 nan 0.000 0.443 154 E N 0.099 120.344 120.200 0.076 0.000 2.118 154 E HA -0.200 4.122 4.350 -0.047 0.000 0.195 154 E C 2.250 178.848 176.600 -0.003 0.000 0.992 154 E CA 1.623 58.043 56.400 0.033 0.000 0.804 154 E CB -0.252 29.488 29.700 0.067 0.000 0.741 154 E HN 0.749 nan 8.360 nan 0.000 0.458 155 Q N -0.212 119.582 119.800 -0.009 0.000 2.079 155 Q HA -0.081 4.230 4.340 -0.047 0.000 0.200 155 Q C 2.259 178.225 176.000 -0.057 0.000 0.974 155 Q CA 0.934 56.711 55.803 -0.045 0.000 0.840 155 Q CB -0.099 28.590 28.738 -0.081 0.000 0.898 155 Q HN 0.311 nan 8.270 nan 0.000 0.430 156 L N 0.246 121.415 121.223 -0.090 0.000 2.141 156 L HA -0.143 4.169 4.340 -0.047 0.000 0.209 156 L C 2.651 179.521 176.870 0.000 0.000 1.094 156 L CA 0.857 55.647 54.840 -0.085 0.000 0.763 156 L CB -0.344 41.607 42.059 -0.180 0.000 0.908 156 L HN 0.175 nan 8.230 nan 0.000 0.437 157 R N 0.475 120.948 120.500 -0.044 0.000 2.073 157 R HA -0.194 4.117 4.340 -0.047 0.000 0.234 157 R C 2.367 178.616 176.300 -0.085 0.000 1.134 157 R CA 1.457 57.511 56.100 -0.077 0.000 0.952 157 R CB -0.266 29.975 30.300 -0.099 0.000 0.850 157 R HN 0.326 nan 8.270 nan 0.000 0.433 158 A N 0.470 123.262 122.820 -0.047 0.000 1.884 158 A HA -0.278 4.013 4.320 -0.047 0.000 0.219 158 A C 2.067 179.655 177.584 0.006 0.000 1.197 158 A CA 1.763 53.779 52.037 -0.034 0.000 0.637 158 A CB -1.117 17.879 19.000 -0.007 0.000 0.827 158 A HN 0.670 nan 8.150 nan 0.000 0.450 159 Y N 0.410 120.669 120.300 -0.069 0.000 2.114 159 Y HA -0.148 4.371 4.550 -0.051 0.000 0.284 159 Y C 1.983 177.891 175.900 0.013 0.000 1.143 159 Y CA 1.978 60.059 58.100 -0.031 0.000 1.135 159 Y CB -0.392 38.027 38.460 -0.069 0.000 0.980 159 Y HN 0.204 nan 8.280 nan 0.000 0.499 160 L N 0.083 121.297 121.223 -0.016 0.000 2.083 160 L HA -0.197 4.115 4.340 -0.047 0.000 0.209 160 L C 2.269 179.075 176.870 -0.107 0.000 1.083 160 L CA 1.802 56.620 54.840 -0.037 0.000 0.752 160 L CB -0.480 41.676 42.059 0.161 0.000 0.899 160 L HN 0.293 nan 8.230 nan 0.000 0.433 161 E N -0.690 119.311 120.200 -0.332 0.000 2.299 161 E HA -0.030 4.292 4.350 -0.047 0.000 0.193 161 E C 1.722 178.188 176.600 -0.223 0.000 0.998 161 E CA 0.596 56.663 56.400 -0.555 0.000 0.851 161 E CB 0.182 29.488 29.700 -0.657 0.000 0.795 161 E HN 0.533 nan 8.360 nan 0.000 0.492 162 G N -0.015 108.696 108.800 -0.149 0.000 2.508 162 G HA2 -0.072 3.860 3.960 -0.047 0.000 0.217 162 G HA3 -0.072 3.860 3.960 -0.047 0.000 0.217 162 G C 1.319 176.195 174.900 -0.040 0.000 2.004 162 G CA 0.438 45.498 45.100 -0.067 0.000 0.750 162 G HN 0.040 nan 8.290 nan 0.000 0.730 163 T N 0.708 115.246 114.554 -0.027 0.000 2.620 163 T HA -0.316 4.006 4.350 -0.047 0.000 0.267 163 T C 2.285 176.970 174.700 -0.026 0.000 1.044 163 T CA 1.808 63.944 62.100 0.061 0.000 1.161 163 T CB -0.866 68.055 68.868 0.088 0.000 0.862 163 T HN 0.376 nan 8.240 nan 0.000 0.438 164 c N 0.928 119.258 118.600 -0.449 0.000 2.393 164 c HA -0.089 4.453 4.570 -0.047 0.000 0.276 164 c C 2.830 176.920 174.090 -0.000 0.000 1.215 164 c CA 0.963 57.113 56.329 -0.299 0.000 1.743 164 c CB -1.252 41.013 42.510 -0.408 0.000 2.044 164 c HN 0.440 nan 8.230 nan 0.000 0.464 165 V N 0.390 120.316 119.914 0.020 0.000 2.548 165 V HA -0.151 3.941 4.120 -0.047 0.000 0.249 165 V C 2.331 178.424 176.094 -0.002 0.000 1.055 165 V CA 2.209 64.539 62.300 0.051 0.000 1.065 165 V CB -0.729 31.178 31.823 0.140 0.000 0.681 165 V HN 0.605 nan 8.190 nan 0.000 0.462 166 E N -1.112 119.093 120.200 0.009 0.000 2.110 166 E HA -0.236 4.086 4.350 -0.047 0.000 0.193 166 E C 2.011 178.495 176.600 -0.192 0.000 0.988 166 E CA 1.702 58.058 56.400 -0.073 0.000 0.804 166 E CB -0.166 29.504 29.700 -0.051 0.000 0.745 166 E HN 0.718 nan 8.360 nan 0.000 0.458 167 W N 0.382 121.544 121.300 -0.230 0.000 2.476 167 W HA 0.004 4.634 4.660 -0.049 0.000 0.281 167 W C 2.032 178.116 176.519 -0.725 0.000 1.230 167 W CA 0.014 57.076 57.345 -0.472 0.000 1.287 167 W CB -0.460 28.776 29.460 -0.372 0.000 1.108 167 W HN 0.104 nan 8.180 nan 0.000 0.567 168 L N 1.362 122.463 121.223 -0.203 0.000 2.013 168 L HA -0.212 4.100 4.340 -0.047 0.000 0.212 168 L C 2.314 178.966 176.870 -0.363 0.000 1.073 168 L CA 1.987 56.703 54.840 -0.206 0.000 0.753 168 L CB -0.841 41.156 42.059 -0.103 0.000 0.890 168 L HN -0.053 nan 8.230 nan 0.000 0.432 169 R N -0.757 119.531 120.500 -0.353 0.000 2.083 169 R HA -0.211 4.101 4.340 -0.047 0.000 0.237 169 R C 2.469 178.591 176.300 -0.298 0.000 1.137 169 R CA 1.806 57.679 56.100 -0.379 0.000 0.951 169 R CB -0.548 29.679 30.300 -0.121 0.000 0.851 169 R HN 0.430 nan 8.270 nan 0.000 0.434 170 R N 0.193 120.490 120.500 -0.337 0.000 2.091 170 R HA -0.197 4.114 4.340 -0.047 0.000 0.238 170 R C 1.838 178.034 176.300 -0.175 0.000 1.136 170 R CA 1.695 57.610 56.100 -0.307 0.000 0.959 170 R CB -0.241 29.748 30.300 -0.518 0.000 0.856 170 R HN 0.212 nan 8.270 nan 0.000 0.437 171 Y N 0.808 120.966 120.300 -0.237 0.000 2.242 171 Y HA -0.125 4.398 4.550 -0.045 0.000 0.291 171 Y C 2.180 177.693 175.900 -0.645 0.000 1.137 171 Y CA 0.717 58.580 58.100 -0.395 0.000 1.181 171 Y CB -0.677 37.522 38.460 -0.436 0.000 0.989 171 Y HN 0.042 nan 8.280 nan 0.000 0.527 172 L N -0.383 120.584 121.223 -0.427 0.000 2.042 172 L HA -0.225 4.087 4.340 -0.047 0.000 0.210 172 L C 2.544 179.247 176.870 -0.279 0.000 1.076 172 L CA 1.782 56.306 54.840 -0.527 0.000 0.749 172 L CB -0.398 41.134 42.059 -0.878 0.000 0.893 172 L HN 0.124 nan 8.230 nan 0.000 0.432 173 E N 0.673 120.788 120.200 -0.142 0.000 2.047 173 E HA -0.175 4.147 4.350 -0.047 0.000 0.191 173 E C 1.827 178.383 176.600 -0.073 0.000 0.987 173 E CA 1.594 57.982 56.400 -0.021 0.000 0.799 173 E CB -0.190 29.528 29.700 0.030 0.000 0.752 173 E HN 0.421 nan 8.360 nan 0.000 0.449 174 N N -0.979 117.669 118.700 -0.087 0.000 2.223 174 N HA -0.080 4.631 4.740 -0.047 0.000 0.185 174 N C 0.992 176.454 175.510 -0.080 0.000 1.016 174 N CA 0.903 53.938 53.050 -0.026 0.000 0.863 174 N CB -0.053 38.481 38.487 0.078 0.000 0.983 174 N HN 0.170 nan 8.380 nan 0.000 0.429 175 G N 0.727 109.300 108.800 -0.378 0.000 3.820 175 G HA2 0.024 3.955 3.960 -0.047 0.000 0.293 175 G HA3 0.024 3.955 3.960 -0.047 0.000 0.293 175 G C 0.876 175.537 174.900 -0.398 0.000 1.152 175 G CA -0.407 44.357 45.100 -0.560 0.000 0.921 175 G HN 0.116 nan 8.290 nan 0.000 0.544 176 K N 0.708 120.982 120.400 -0.210 0.000 2.089 176 K HA -0.211 4.081 4.320 -0.047 0.000 0.210 176 K C 1.915 178.476 176.600 -0.065 0.000 1.048 176 K CA 1.814 58.034 56.287 -0.111 0.000 0.926 176 K CB -0.042 32.438 32.500 -0.034 0.000 0.714 176 K HN 0.435 nan 8.250 nan 0.000 0.448 177 E N -0.529 119.648 120.200 -0.039 0.000 2.077 177 E HA -0.143 4.179 4.350 -0.047 0.000 0.193 177 E C 1.867 178.461 176.600 -0.010 0.000 0.989 177 E CA 1.811 58.210 56.400 -0.003 0.000 0.800 177 E CB 0.041 29.755 29.700 0.023 0.000 0.746 177 E HN 0.399 nan 8.360 nan 0.000 0.452 178 T N 1.016 115.551 114.554 -0.031 0.000 2.673 178 T HA -0.034 4.287 4.350 -0.047 0.000 0.248 178 T C 1.976 176.615 174.700 -0.101 0.000 1.080 178 T CA 0.652 62.728 62.100 -0.039 0.000 1.203 178 T CB -0.382 68.561 68.868 0.125 0.000 0.893 178 T HN 0.039 nan 8.240 nan 0.000 0.404 179 L N 0.952 122.081 121.223 -0.156 0.000 2.081 179 L HA -0.135 4.177 4.340 -0.047 0.000 0.212 179 L C 2.229 179.132 176.870 0.056 0.000 1.080 179 L CA 1.433 56.217 54.840 -0.093 0.000 0.754 179 L CB -0.642 41.214 42.059 -0.338 0.000 0.893 179 L HN 0.339 nan 8.230 nan 0.000 0.433 180 Q N 0.428 120.244 119.800 0.027 0.000 2.217 180 Q HA 0.096 4.408 4.340 -0.047 0.000 0.226 180 Q C 0.233 176.326 176.000 0.154 0.000 0.875 180 Q CA -0.195 55.687 55.803 0.133 0.000 0.974 180 Q CB 0.259 29.062 28.738 0.110 0.000 1.079 180 Q HN 0.497 nan 8.270 nan 0.000 0.463 181 R N -1.088 119.510 120.500 0.163 0.000 2.797 181 R HA 0.630 4.942 4.340 -0.047 0.000 0.251 181 R C -0.694 175.773 176.300 0.278 0.000 1.107 181 R CA -0.432 55.769 56.100 0.169 0.000 1.084 181 R CB 1.480 31.847 30.300 0.113 0.000 1.205 181 R HN -0.262 nan 8.270 nan 0.000 0.515 182 T N 0.422 115.132 114.554 0.259 0.000 2.921 182 T HA 0.268 4.589 4.350 -0.047 0.000 0.297 182 T C -1.798 173.084 174.700 0.304 0.000 1.013 182 T CA -0.704 61.595 62.100 0.332 0.000 0.990 182 T CB 1.364 70.380 68.868 0.246 0.000 1.023 182 T HN 0.545 nan 8.240 nan 0.000 0.447 183 D N 2.743 123.372 120.400 0.382 0.000 2.414 183 D HA 0.529 5.140 4.640 -0.047 0.000 0.232 183 D C 0.010 176.445 176.300 0.224 0.000 1.070 183 D CA -0.263 53.898 54.000 0.269 0.000 0.839 183 D CB 1.618 42.574 40.800 0.260 0.000 1.079 183 D HN 0.686 nan 8.370 nan 0.000 0.521 184 A N 4.060 126.972 122.820 0.153 0.000 2.462 184 A HA 0.409 4.700 4.320 -0.047 0.000 0.243 184 A C -2.065 175.537 177.584 0.030 0.000 1.076 184 A CA -0.858 51.218 52.037 0.065 0.000 0.773 184 A CB -0.128 18.923 19.000 0.085 0.000 1.010 184 A HN 0.312 nan 8.150 nan 0.000 0.493 185 P HA 0.162 nan 4.420 nan 0.000 0.271 185 P C -0.841 176.516 177.300 0.095 0.000 1.216 185 P CA 0.071 63.205 63.100 0.058 0.000 0.776 185 P CB 0.514 32.138 31.700 -0.127 0.000 0.881 186 K N 1.482 121.976 120.400 0.155 0.000 2.211 186 K HA 0.401 4.693 4.320 -0.047 0.000 0.275 186 K C 0.579 177.288 176.600 0.180 0.000 1.024 186 K CA -0.388 55.978 56.287 0.132 0.000 0.887 186 K CB 0.890 33.460 32.500 0.117 0.000 1.084 186 K HN 0.502 nan 8.250 nan 0.000 0.463 187 T N -0.115 114.533 114.554 0.157 0.000 2.940 187 T HA 0.521 4.842 4.350 -0.047 0.000 0.288 187 T C -0.470 174.395 174.700 0.275 0.000 1.033 187 T CA -0.815 61.401 62.100 0.195 0.000 1.033 187 T CB 1.466 70.390 68.868 0.094 0.000 1.079 187 T HN 0.812 nan 8.240 nan 0.000 0.496 188 H N -0.185 118.999 119.070 0.190 0.000 2.967 188 H HA 0.521 5.048 4.556 -0.048 0.000 0.318 188 H C -2.001 173.526 175.328 0.331 0.000 1.375 188 H CA -1.236 54.929 56.048 0.194 0.000 1.132 188 H CB 1.079 30.915 29.762 0.123 0.000 1.848 188 H HN 0.694 nan 8.280 nan 0.000 0.524 189 M N 1.415 121.229 119.600 0.356 0.000 2.662 189 M HA 0.428 4.879 4.480 -0.047 0.000 0.310 189 M C -0.408 176.224 176.300 0.552 0.000 1.204 189 M CA -0.809 54.740 55.300 0.415 0.000 0.891 189 M CB 2.673 35.627 32.600 0.590 0.000 1.732 189 M HN 0.838 nan 8.290 nan 0.000 0.467 190 T N -2.473 112.331 114.554 0.417 0.000 2.908 190 T HA 0.521 4.842 4.350 -0.047 0.000 0.290 190 T C -1.127 173.581 174.700 0.014 0.000 1.034 190 T CA -0.700 61.590 62.100 0.316 0.000 1.010 190 T CB 1.859 70.903 68.868 0.293 0.000 1.068 190 T HN 0.726 nan 8.240 nan 0.000 0.481 191 H N 1.474 120.402 119.070 -0.237 0.000 2.744 191 H HA 0.382 4.909 4.556 -0.047 0.000 0.339 191 H C -1.646 173.567 175.328 -0.190 0.000 1.004 191 H CA -0.377 55.360 56.048 -0.517 0.000 1.257 191 H CB 1.317 30.354 29.762 -1.208 0.000 1.552 191 H HN 0.871 nan 8.280 nan 0.000 0.522 192 H N 3.332 122.142 119.070 -0.433 0.000 2.856 192 H HA 0.422 4.950 4.556 -0.046 0.000 0.355 192 H C -1.427 173.724 175.328 -0.296 0.000 1.079 192 H CA -0.364 55.548 56.048 -0.227 0.000 1.240 192 H CB 1.784 31.450 29.762 -0.160 0.000 1.701 192 H HN 0.765 nan 8.280 nan 0.000 0.527 193 A N 4.729 127.216 122.820 -0.555 0.000 2.396 193 A HA 0.300 4.591 4.320 -0.047 0.000 0.279 193 A C 0.776 178.186 177.584 -0.289 0.000 1.165 193 A CA -0.269 51.542 52.037 -0.377 0.000 0.824 193 A CB 0.229 19.073 19.000 -0.260 0.000 1.100 193 A HN 0.531 nan 8.150 nan 0.000 0.516 194 V N 2.613 122.410 119.914 -0.194 0.000 2.379 194 V HA -0.013 4.079 4.120 -0.047 0.000 0.243 194 V C 1.376 177.397 176.094 -0.122 0.000 1.035 194 V CA 2.139 64.366 62.300 -0.122 0.000 1.035 194 V CB -0.550 31.179 31.823 -0.157 0.000 0.673 194 V HN 1.021 nan 8.190 nan 0.000 0.457 195 S N -0.607 114.996 115.700 -0.163 0.000 2.903 195 S HA 0.251 4.692 4.470 -0.047 0.000 0.314 195 S C 0.308 174.870 174.600 -0.063 0.000 1.177 195 S CA -0.006 58.139 58.200 -0.092 0.000 0.859 195 S CB 1.011 64.162 63.200 -0.082 0.000 1.265 195 S HN 0.406 nan 8.310 nan 0.000 0.584 196 D N 0.287 120.716 120.400 0.049 0.000 2.355 196 D HA -0.096 4.515 4.640 -0.047 0.000 0.218 196 D C 0.911 177.276 176.300 0.108 0.000 1.004 196 D CA 0.824 54.859 54.000 0.059 0.000 0.880 196 D CB -0.409 40.435 40.800 0.072 0.000 0.911 196 D HN 0.829 nan 8.370 nan 0.000 0.528 197 H N -1.002 118.044 119.070 -0.040 0.000 3.078 197 H HA 0.404 4.932 4.556 -0.047 0.000 0.263 197 H C -0.446 174.850 175.328 -0.053 0.000 1.177 197 H CA -0.384 55.643 56.048 -0.036 0.000 1.128 197 H CB 0.480 30.226 29.762 -0.026 0.000 1.623 197 H HN 0.062 nan 8.280 nan 0.000 0.592 198 E N 0.681 120.632 120.200 -0.415 0.000 2.413 198 E HA 0.746 5.068 4.350 -0.047 0.000 0.277 198 E C -1.358 175.054 176.600 -0.313 0.000 0.958 198 E CA -1.224 54.953 56.400 -0.371 0.000 0.779 198 E CB 2.795 32.227 29.700 -0.445 0.000 1.278 198 E HN 0.294 nan 8.360 nan 0.000 0.456 199 A N 0.932 123.541 122.820 -0.351 0.000 2.549 199 A HA 0.639 4.930 4.320 -0.047 0.000 0.297 199 A C -0.900 176.378 177.584 -0.510 0.000 1.061 199 A CA -0.686 51.077 52.037 -0.457 0.000 0.690 199 A CB 1.900 20.506 19.000 -0.658 0.000 1.287 199 A HN 0.396 nan 8.150 nan 0.000 0.402 200 T N 2.300 116.577 114.554 -0.462 0.000 2.767 200 T HA 0.531 4.853 4.350 -0.047 0.000 0.288 200 T C -0.317 174.072 174.700 -0.518 0.000 0.963 200 T CA -0.006 61.835 62.100 -0.431 0.000 1.019 200 T CB 0.262 68.953 68.868 -0.296 0.000 0.923 200 T HN 0.418 nan 8.240 nan 0.000 0.468 201 L N 3.778 124.671 121.223 -0.550 0.000 2.287 201 L HA 0.551 4.862 4.340 -0.047 0.000 0.287 201 L C 0.380 177.134 176.870 -0.193 0.000 1.022 201 L CA -0.712 53.878 54.840 -0.417 0.000 0.814 201 L CB 1.329 43.069 42.059 -0.532 0.000 1.217 201 L HN 0.436 nan 8.230 nan 0.000 0.420 202 R N 3.027 123.507 120.500 -0.034 0.000 2.437 202 R HA 0.402 4.714 4.340 -0.047 0.000 0.310 202 R C -1.182 175.180 176.300 0.104 0.000 0.955 202 R CA -0.442 55.618 56.100 -0.066 0.000 0.851 202 R CB 1.600 31.630 30.300 -0.449 0.000 1.161 202 R HN 0.669 nan 8.270 nan 0.000 0.446 203 c N 6.381 125.088 118.600 0.179 0.000 2.285 203 c HA 0.524 5.065 4.570 -0.047 0.000 0.335 203 c C -0.973 173.060 174.090 -0.095 0.000 1.267 203 c CA -0.575 55.754 56.329 0.000 0.000 1.762 203 c CB -0.565 41.731 42.510 -0.356 0.000 2.365 203 c HN 0.904 nan 8.230 nan 0.000 0.527 204 W N 4.361 125.602 121.300 -0.098 0.000 2.573 204 W HA 0.618 5.245 4.660 -0.055 0.000 0.326 204 W C -0.104 176.436 176.519 0.034 0.000 1.049 204 W CA -0.437 56.884 57.345 -0.040 0.000 1.220 204 W CB 1.626 30.872 29.460 -0.357 0.000 1.373 204 W HN 0.905 nan 8.180 nan 0.000 0.507 205 A N 4.888 127.972 122.820 0.441 0.000 2.319 205 A HA 0.867 5.159 4.320 -0.047 0.000 0.310 205 A C -1.338 176.612 177.584 0.610 0.000 1.152 205 A CA -0.531 51.712 52.037 0.343 0.000 0.783 205 A CB 0.656 19.681 19.000 0.041 0.000 1.184 205 A HN 0.694 nan 8.150 nan 0.000 0.474 206 L N 0.980 122.500 121.223 0.494 0.000 2.309 206 L HA 0.539 4.850 4.340 -0.047 0.000 0.261 206 L C 0.628 177.683 176.870 0.308 0.000 1.021 206 L CA -0.896 54.178 54.840 0.389 0.000 0.823 206 L CB 2.054 44.263 42.059 0.251 0.000 1.366 206 L HN 0.861 nan 8.230 nan 0.000 0.423 207 S N 0.738 116.509 115.700 0.118 0.000 3.581 207 S HA -0.211 4.230 4.470 -0.047 0.000 0.354 207 S C -0.358 174.325 174.600 0.139 0.000 1.059 207 S CA 0.914 59.154 58.200 0.067 0.000 1.060 207 S CB -1.864 61.386 63.200 0.082 0.000 0.908 207 S HN 0.526 nan 8.310 nan 0.000 0.475 208 F N -1.103 118.916 119.950 0.114 0.000 2.483 208 F HA 0.883 5.386 4.527 -0.040 0.000 0.329 208 F C -0.416 175.581 175.800 0.328 0.000 1.064 208 F CA -1.577 56.457 58.000 0.056 0.000 0.986 208 F CB 0.804 39.632 39.000 -0.287 0.000 1.218 208 F HN 0.067 nan 8.300 nan 0.000 0.484 209 Y N 2.468 123.037 120.300 0.448 0.000 2.482 209 Y HA 0.476 4.989 4.550 -0.062 0.000 0.334 209 Y C -2.906 173.303 175.900 0.516 0.000 1.091 209 Y CA -2.338 56.050 58.100 0.480 0.000 1.027 209 Y CB 2.321 40.980 38.460 0.332 0.000 1.306 209 Y HN 0.531 nan 8.280 nan 0.000 0.446 210 P HA 0.180 nan 4.420 nan 0.000 0.286 210 P C -0.156 177.007 177.300 -0.229 0.000 1.293 210 P CA 0.517 63.077 63.100 -0.899 0.000 0.770 210 P CB 0.939 32.263 31.700 -0.627 0.000 1.206 211 A N -1.004 121.489 122.820 -0.545 0.000 1.968 211 A HA -0.081 4.210 4.320 -0.047 0.000 0.217 211 A C 1.154 178.693 177.584 -0.075 0.000 1.169 211 A CA 0.933 52.614 52.037 -0.593 0.000 0.638 211 A CB -1.118 17.174 19.000 -1.181 0.000 0.812 211 A HN 0.581 nan 8.150 nan 0.000 0.446 212 E N 0.107 120.219 120.200 -0.147 0.000 2.558 212 E HA 0.315 4.636 4.350 -0.047 0.000 0.255 212 E C -0.540 176.026 176.600 -0.057 0.000 0.968 212 E CA 0.528 56.860 56.400 -0.114 0.000 0.939 212 E CB -0.107 29.490 29.700 -0.171 0.000 0.921 212 E HN 0.432 nan 8.360 nan 0.000 0.477 213 I N 2.894 123.431 120.570 -0.056 0.000 2.908 213 I HA 0.334 4.475 4.170 -0.047 0.000 0.300 213 I C -1.384 174.672 176.117 -0.101 0.000 1.385 213 I CA -0.363 60.880 61.300 -0.096 0.000 1.004 213 I CB 2.266 40.074 38.000 -0.321 0.000 1.309 213 I HN 0.419 nan 8.210 nan 0.000 0.449 214 T N 6.730 121.225 114.554 -0.099 0.000 2.815 214 T HA 0.545 4.867 4.350 -0.047 0.000 0.289 214 T C -1.176 173.477 174.700 -0.079 0.000 1.000 214 T CA -0.267 61.788 62.100 -0.075 0.000 0.958 214 T CB 1.182 70.016 68.868 -0.057 0.000 0.944 214 T HN 0.314 nan 8.240 nan 0.000 0.442 215 L N 4.890 126.069 121.223 -0.073 0.000 2.325 215 L HA 0.769 5.081 4.340 -0.047 0.000 0.281 215 L C -0.031 176.811 176.870 -0.048 0.000 1.004 215 L CA 0.033 54.822 54.840 -0.084 0.000 0.823 215 L CB 1.270 43.275 42.059 -0.090 0.000 1.236 215 L HN 0.842 nan 8.230 nan 0.000 0.415 216 T N -0.117 114.406 114.554 -0.052 0.000 2.883 216 T HA 0.598 4.919 4.350 -0.047 0.000 0.301 216 T C -1.067 173.669 174.700 0.059 0.000 1.158 216 T CA -0.691 61.429 62.100 0.034 0.000 1.007 216 T CB 0.875 69.774 68.868 0.052 0.000 1.186 216 T HN 0.429 nan 8.240 nan 0.000 0.499 217 W N 0.662 122.042 121.300 0.134 0.000 2.578 217 W HA 0.671 5.302 4.660 -0.048 0.000 0.346 217 W C 0.166 176.791 176.519 0.176 0.000 1.075 217 W CA -0.548 56.914 57.345 0.195 0.000 1.233 217 W CB 1.889 31.464 29.460 0.192 0.000 1.358 217 W HN 0.701 nan 8.180 nan 0.000 0.574 218 Q N 1.743 121.856 119.800 0.522 0.000 2.423 218 Q HA 0.510 4.821 4.340 -0.047 0.000 0.278 218 Q C -0.962 175.142 176.000 0.172 0.000 1.097 218 Q CA -1.328 54.633 55.803 0.263 0.000 0.809 218 Q CB 3.097 31.938 28.738 0.170 0.000 1.391 218 Q HN 0.358 nan 8.270 nan 0.000 0.428 219 R N 1.647 122.116 120.500 -0.052 0.000 2.409 219 R HA 0.168 4.480 4.340 -0.047 0.000 0.313 219 R C -1.105 175.099 176.300 -0.159 0.000 0.953 219 R CA -0.189 55.705 56.100 -0.344 0.000 0.849 219 R CB 0.658 30.594 30.300 -0.608 0.000 1.171 219 R HN 0.667 nan 8.270 nan 0.000 0.458 220 D N 3.636 123.966 120.400 -0.117 0.000 2.708 220 D HA -0.191 4.420 4.640 -0.047 0.000 0.236 220 D C 0.771 177.065 176.300 -0.011 0.000 1.146 220 D CA 1.867 55.840 54.000 -0.044 0.000 0.662 220 D CB -1.077 39.692 40.800 -0.051 0.000 1.059 220 D HN 1.079 nan 8.370 nan 0.000 0.428 221 G N -1.063 107.751 108.800 0.022 0.000 2.184 221 G HA2 -0.344 3.587 3.960 -0.047 0.000 0.264 221 G HA3 -0.344 3.587 3.960 -0.047 0.000 0.264 221 G C 0.016 174.908 174.900 -0.013 0.000 0.975 221 G CA 0.518 45.629 45.100 0.018 0.000 0.642 221 G HN 0.415 nan 8.290 nan 0.000 0.536 222 E N 1.373 121.565 120.200 -0.014 0.000 2.197 222 E HA 0.324 4.646 4.350 -0.047 0.000 0.281 222 E C 0.058 176.661 176.600 0.004 0.000 0.995 222 E CA -0.585 55.806 56.400 -0.015 0.000 0.808 222 E CB 1.360 31.048 29.700 -0.020 0.000 1.093 222 E HN 0.479 nan 8.360 nan 0.000 0.394 223 D N 2.733 123.134 120.400 0.001 0.000 2.458 223 D HA -0.116 4.495 4.640 -0.047 0.000 0.243 223 D C -0.222 176.110 176.300 0.052 0.000 1.146 223 D CA 0.261 54.276 54.000 0.025 0.000 0.877 223 D CB 0.825 41.626 40.800 0.002 0.000 1.176 223 D HN 0.108 nan 8.370 nan 0.000 0.461 224 Q N 3.155 123.016 119.800 0.102 0.000 2.268 224 Q HA 0.087 4.398 4.340 -0.047 0.000 0.289 224 Q C 1.057 177.115 176.000 0.098 0.000 0.893 224 Q CA -0.185 55.683 55.803 0.108 0.000 1.057 224 Q CB 0.465 29.307 28.738 0.174 0.000 1.173 224 Q HN 0.583 nan 8.270 nan 0.000 0.449 225 T N 0.813 115.410 114.554 0.070 0.000 2.665 225 T HA -0.202 4.119 4.350 -0.047 0.000 0.268 225 T C 1.561 176.287 174.700 0.044 0.000 1.035 225 T CA 1.466 63.600 62.100 0.056 0.000 1.151 225 T CB 0.155 69.044 68.868 0.034 0.000 0.862 225 T HN 0.434 nan 8.240 nan 0.000 0.438 226 Q N 0.391 120.211 119.800 0.033 0.000 2.488 226 Q HA -0.019 4.292 4.340 -0.047 0.000 0.211 226 Q C 0.675 176.689 176.000 0.024 0.000 0.967 226 Q CA 0.672 56.489 55.803 0.023 0.000 0.926 226 Q CB 0.214 28.962 28.738 0.016 0.000 0.992 226 Q HN 0.589 nan 8.270 nan 0.000 0.506 227 D N 0.232 120.653 120.400 0.036 0.000 2.538 227 D HA 0.094 4.705 4.640 -0.047 0.000 0.231 227 D C -0.451 175.863 176.300 0.024 0.000 1.229 227 D CA 0.185 54.199 54.000 0.025 0.000 0.828 227 D CB 1.005 41.822 40.800 0.030 0.000 1.035 227 D HN -0.047 nan 8.370 nan 0.000 0.495 228 T N 0.914 115.501 114.554 0.054 0.000 2.792 228 T HA 0.187 4.509 4.350 -0.047 0.000 0.280 228 T C -0.218 174.529 174.700 0.078 0.000 0.990 228 T CA -0.573 61.581 62.100 0.090 0.000 0.960 228 T CB 2.736 71.715 68.868 0.185 0.000 0.939 228 T HN -0.018 nan 8.240 nan 0.000 0.439 229 E N 3.034 123.293 120.200 0.098 0.000 2.194 229 E HA 0.444 4.765 4.350 -0.047 0.000 0.284 229 E C -1.282 175.352 176.600 0.058 0.000 1.035 229 E CA -0.675 55.778 56.400 0.087 0.000 0.836 229 E CB 0.550 30.351 29.700 0.168 0.000 1.070 229 E HN 0.285 nan 8.360 nan 0.000 0.401 230 L N 6.118 127.278 121.223 -0.106 0.000 2.381 230 L HA 0.353 4.665 4.340 -0.047 0.000 0.274 230 L C -0.853 175.759 176.870 -0.429 0.000 0.988 230 L CA -0.855 53.854 54.840 -0.218 0.000 0.824 230 L CB 1.769 43.768 42.059 -0.100 0.000 1.263 230 L HN 0.461 nan 8.230 nan 0.000 0.410 231 V N 1.094 120.565 119.914 -0.738 0.000 2.997 231 V HA 0.569 4.661 4.120 -0.047 0.000 0.311 231 V C 0.174 176.058 176.094 -0.350 0.000 1.066 231 V CA -0.925 60.976 62.300 -0.666 0.000 1.039 231 V CB 1.366 32.585 31.823 -1.007 0.000 1.081 231 V HN 0.889 nan 8.190 nan 0.000 0.467 232 E N 1.146 121.208 120.200 -0.231 0.000 2.392 232 E HA 0.128 4.449 4.350 -0.047 0.000 0.264 232 E C -0.125 176.433 176.600 -0.070 0.000 1.024 232 E CA -0.391 55.934 56.400 -0.124 0.000 0.903 232 E CB 0.679 30.325 29.700 -0.090 0.000 0.963 232 E HN 0.840 nan 8.360 nan 0.000 0.432 233 T N 4.915 119.466 114.554 -0.005 0.000 2.934 233 T HA 0.053 4.374 4.350 -0.047 0.000 0.306 233 T C 0.035 174.814 174.700 0.132 0.000 1.042 233 T CA 0.234 62.398 62.100 0.107 0.000 1.145 233 T CB 0.089 69.031 68.868 0.123 0.000 0.982 233 T HN 0.485 nan 8.240 nan 0.000 0.544 234 R N 3.392 124.007 120.500 0.192 0.000 2.744 234 R HA 0.586 4.898 4.340 -0.047 0.000 0.279 234 R C -3.267 173.134 176.300 0.168 0.000 0.977 234 R CA -2.440 53.760 56.100 0.167 0.000 0.906 234 R CB 1.600 31.957 30.300 0.095 0.000 1.197 234 R HN 0.280 nan 8.270 nan 0.000 0.463 235 P HA 0.116 nan 4.420 nan 0.000 0.280 235 P C -0.183 176.993 177.300 -0.206 0.000 1.244 235 P CA -0.239 62.699 63.100 -0.271 0.000 0.784 235 P CB 1.781 33.354 31.700 -0.211 0.000 0.913 236 A N 2.702 125.347 122.820 -0.292 0.000 2.132 236 A HA 0.366 4.658 4.320 -0.047 0.000 0.213 236 A C 1.618 179.117 177.584 -0.142 0.000 1.154 236 A CA 1.172 53.113 52.037 -0.159 0.000 0.753 236 A CB -1.041 17.871 19.000 -0.147 0.000 0.826 236 A HN 0.693 nan 8.150 nan 0.000 0.469 237 G N 0.198 108.885 108.800 -0.187 0.000 2.238 237 G HA2 -0.253 3.678 3.960 -0.047 0.000 0.217 237 G HA3 -0.253 3.678 3.960 -0.047 0.000 0.217 237 G C 0.372 175.196 174.900 -0.126 0.000 0.996 237 G CA 0.714 45.736 45.100 -0.131 0.000 0.632 237 G HN 0.801 nan 8.290 nan 0.000 0.503 238 D N -0.069 120.244 120.400 -0.143 0.000 2.462 238 D HA 0.453 5.064 4.640 -0.047 0.000 0.221 238 D C 1.657 177.882 176.300 -0.124 0.000 1.173 238 D CA 0.581 54.513 54.000 -0.112 0.000 0.831 238 D CB -0.212 40.535 40.800 -0.087 0.000 1.001 238 D HN 1.589 nan 8.370 nan 0.000 0.499 239 G N 0.028 108.718 108.800 -0.183 0.000 2.213 239 G HA2 -0.256 3.675 3.960 -0.047 0.000 0.236 239 G HA3 -0.256 3.675 3.960 -0.047 0.000 0.236 239 G C 0.541 175.331 174.900 -0.184 0.000 0.991 239 G CA 0.392 45.402 45.100 -0.151 0.000 0.629 239 G HN 0.796 nan 8.290 nan 0.000 0.517 240 T N -1.567 112.823 114.554 -0.273 0.000 2.910 240 T HA 0.823 5.145 4.350 -0.047 0.000 0.279 240 T C -0.176 174.085 174.700 -0.732 0.000 0.989 240 T CA -0.722 61.225 62.100 -0.255 0.000 0.968 240 T CB 2.222 71.026 68.868 -0.107 0.000 1.135 240 T HN 0.406 nan 8.240 nan 0.000 0.562 241 F N -0.464 119.189 119.950 -0.495 0.000 2.640 241 F HA 0.643 5.077 4.527 -0.156 0.000 0.324 241 F C 0.193 175.408 175.800 -0.976 0.000 1.077 241 F CA -0.910 56.686 58.000 -0.674 0.000 0.965 241 F CB 2.450 40.969 39.000 -0.802 0.000 1.351 241 F HN 0.606 nan 8.300 nan 0.000 0.487 242 Q N 0.872 120.546 119.800 -0.210 0.000 2.456 242 Q HA 0.624 4.936 4.340 -0.047 0.000 0.284 242 Q C -1.587 174.683 176.000 0.451 0.000 1.061 242 Q CA -1.321 54.612 55.803 0.217 0.000 0.799 242 Q CB 3.937 32.850 28.738 0.292 0.000 1.445 242 Q HN 0.531 nan 8.270 nan 0.000 0.411 243 K N 1.105 121.856 120.400 0.586 0.000 2.610 243 K HA 0.467 4.758 4.320 -0.047 0.000 0.278 243 K C -1.970 174.779 176.600 0.248 0.000 0.964 243 K CA -0.586 55.889 56.287 0.313 0.000 0.859 243 K CB 1.866 34.547 32.500 0.300 0.000 1.434 243 K HN 0.744 nan 8.250 nan 0.000 0.410 244 W N 0.706 121.907 121.300 -0.164 0.000 3.029 244 W HA 0.841 5.478 4.660 -0.038 0.000 0.339 244 W C -1.852 174.513 176.519 -0.256 0.000 1.198 244 W CA -1.143 55.945 57.345 -0.428 0.000 1.148 244 W CB 1.445 30.182 29.460 -1.205 0.000 1.451 244 W HN 0.687 nan 8.180 nan 0.000 0.564 245 A N 1.187 124.218 122.820 0.352 0.000 2.427 245 A HA 0.831 5.123 4.320 -0.047 0.000 0.298 245 A C -1.455 176.506 177.584 0.629 0.000 1.036 245 A CA -0.444 51.844 52.037 0.417 0.000 0.701 245 A CB 1.222 20.358 19.000 0.227 0.000 1.250 245 A HN 1.303 nan 8.150 nan 0.000 0.412 246 A N 1.180 124.303 122.820 0.504 0.000 2.413 246 A HA 0.921 5.213 4.320 -0.047 0.000 0.307 246 A C -0.391 177.095 177.584 -0.163 0.000 1.087 246 A CA -0.153 51.977 52.037 0.153 0.000 0.750 246 A CB 1.518 20.472 19.000 -0.078 0.000 1.296 246 A HN 2.249 nan 8.150 nan 0.000 0.423 247 V N -1.350 118.220 119.914 -0.572 0.000 3.078 247 V HA 0.831 4.922 4.120 -0.047 0.000 0.311 247 V C -0.732 175.004 176.094 -0.596 0.000 1.138 247 V CA -0.863 61.066 62.300 -0.620 0.000 1.007 247 V CB 1.400 32.664 31.823 -0.932 0.000 1.045 247 V HN 0.726 nan 8.190 nan 0.000 0.432 248 V N 2.611 122.260 119.914 -0.442 0.000 2.370 248 V HA 0.508 4.600 4.120 -0.047 0.000 0.279 248 V C -0.106 175.719 176.094 -0.448 0.000 1.029 248 V CA -0.402 61.660 62.300 -0.396 0.000 0.870 248 V CB 1.438 33.111 31.823 -0.251 0.000 0.984 248 V HN 0.737 nan 8.190 nan 0.000 0.451 249 V N 8.131 127.736 119.914 -0.515 0.000 2.334 249 V HA 0.359 4.451 4.120 -0.047 0.000 0.281 249 V C -2.226 173.729 176.094 -0.231 0.000 1.016 249 V CA -1.948 60.061 62.300 -0.485 0.000 0.832 249 V CB 1.731 33.149 31.823 -0.675 0.000 0.999 249 V HN 0.727 nan 8.190 nan 0.000 0.439 250 P HA 0.131 nan 4.420 nan 0.000 0.269 250 P C -0.057 177.242 177.300 -0.001 0.000 1.215 250 P CA -0.019 63.064 63.100 -0.028 0.000 0.780 250 P CB 0.357 32.084 31.700 0.044 0.000 0.898 251 S N 1.333 117.044 115.700 0.017 0.000 2.558 251 S HA 0.278 4.719 4.470 -0.047 0.000 0.293 251 S C 1.582 176.216 174.600 0.058 0.000 1.292 251 S CA 0.846 59.068 58.200 0.037 0.000 1.063 251 S CB -0.729 62.504 63.200 0.055 0.000 0.831 251 S HN 0.954 nan 8.310 nan 0.000 0.499 252 G N 2.410 111.251 108.800 0.068 0.000 2.184 252 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.264 252 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.264 252 G C 0.364 175.326 174.900 0.102 0.000 0.975 252 G CA 0.464 45.612 45.100 0.081 0.000 0.642 252 G HN 0.705 nan 8.290 nan 0.000 0.536 253 Q N -0.711 119.160 119.800 0.119 0.000 2.219 253 Q HA 0.266 4.577 4.340 -0.047 0.000 0.209 253 Q C 1.784 177.938 176.000 0.256 0.000 0.854 253 Q CA 0.198 56.105 55.803 0.172 0.000 0.960 253 Q CB 0.284 29.147 28.738 0.208 0.000 1.116 253 Q HN 0.539 nan 8.270 nan 0.000 0.500 254 E N 1.684 122.010 120.200 0.211 0.000 2.147 254 E HA -0.285 4.037 4.350 -0.047 0.000 0.199 254 E C 1.855 178.664 176.600 0.348 0.000 1.005 254 E CA 1.799 58.360 56.400 0.269 0.000 0.810 254 E CB -0.095 29.796 29.700 0.318 0.000 0.736 254 E HN 0.474 nan 8.360 nan 0.000 0.460 255 Q N 0.387 120.346 119.800 0.266 0.000 2.364 255 Q HA -0.127 4.185 4.340 -0.047 0.000 0.209 255 Q C 1.684 177.800 176.000 0.193 0.000 0.977 255 Q CA 1.105 57.037 55.803 0.214 0.000 0.885 255 Q CB -0.140 28.683 28.738 0.143 0.000 0.941 255 Q HN 0.204 nan 8.270 nan 0.000 0.464 256 R N -0.567 120.048 120.500 0.191 0.000 2.193 256 R HA 0.041 4.352 4.340 -0.047 0.000 0.213 256 R C -0.110 176.188 176.300 -0.003 0.000 1.055 256 R CA 0.425 56.550 56.100 0.043 0.000 0.995 256 R CB 0.092 30.328 30.300 -0.106 0.000 0.893 256 R HN 0.244 nan 8.270 nan 0.000 0.459 257 Y N 0.695 121.100 120.300 0.176 0.000 2.323 257 Y HA 0.178 4.699 4.550 -0.048 0.000 0.331 257 Y C 0.596 176.746 175.900 0.418 0.000 1.092 257 Y CA -0.466 57.804 58.100 0.282 0.000 1.150 257 Y CB 1.661 40.218 38.460 0.161 0.000 1.200 257 Y HN -0.103 nan 8.280 nan 0.000 0.472 258 T N -0.553 114.357 114.554 0.594 0.000 2.886 258 T HA 0.471 4.792 4.350 -0.047 0.000 0.292 258 T C -1.023 173.748 174.700 0.118 0.000 1.012 258 T CA -0.887 61.397 62.100 0.306 0.000 0.982 258 T CB 1.039 69.993 68.868 0.143 0.000 1.018 258 T HN 0.783 nan 8.240 nan 0.000 0.451 259 c N 4.468 122.789 118.600 -0.466 0.000 2.329 259 c HA 0.624 5.166 4.570 -0.047 0.000 0.329 259 c C -0.391 173.322 174.090 -0.628 0.000 1.275 259 c CA -0.371 55.414 56.329 -0.906 0.000 1.726 259 c CB -0.638 41.056 42.510 -1.360 0.000 2.291 259 c HN 1.012 nan 8.230 nan 0.000 0.514 260 H N 4.037 122.937 119.070 -0.283 0.000 2.489 260 H HA 0.572 5.099 4.556 -0.048 0.000 0.343 260 H C -0.875 174.361 175.328 -0.153 0.000 1.086 260 H CA -0.344 55.611 56.048 -0.154 0.000 1.198 260 H CB 1.962 31.673 29.762 -0.085 0.000 1.490 260 H HN 0.535 nan 8.280 nan 0.000 0.504 261 V N 3.886 123.770 119.914 -0.049 0.000 2.483 261 V HA 0.214 4.305 4.120 -0.047 0.000 0.297 261 V C -0.381 175.694 176.094 -0.031 0.000 1.027 261 V CA -0.790 61.468 62.300 -0.070 0.000 0.855 261 V CB 1.871 33.632 31.823 -0.104 0.000 0.995 261 V HN 0.726 nan 8.190 nan 0.000 0.424 262 Q N 2.913 122.693 119.800 -0.034 0.000 2.337 262 Q HA 0.766 5.078 4.340 -0.047 0.000 0.266 262 Q C -1.081 174.919 176.000 0.000 0.000 1.023 262 Q CA -0.664 55.130 55.803 -0.015 0.000 0.829 262 Q CB 2.592 31.313 28.738 -0.028 0.000 1.306 262 Q HN 0.884 nan 8.270 nan 0.000 0.449 263 H N -0.463 118.553 119.070 -0.091 0.000 3.121 263 H HA 0.028 4.552 4.556 -0.053 0.000 0.337 263 H C -0.095 175.208 175.328 -0.042 0.000 1.198 263 H CA -0.335 55.653 56.048 -0.099 0.000 1.274 263 H CB 1.204 30.877 29.762 -0.148 0.000 1.954 263 H HN 0.763 nan 8.280 nan 0.000 0.531 264 E N 2.273 122.158 120.200 -0.524 0.000 2.265 264 E HA -0.086 4.235 4.350 -0.047 0.000 0.196 264 E C 1.342 177.970 176.600 0.046 0.000 0.996 264 E CA 1.247 57.536 56.400 -0.185 0.000 0.832 264 E CB -0.075 29.500 29.700 -0.208 0.000 0.756 264 E HN 0.665 nan 8.360 nan 0.000 0.491 265 G N 1.033 110.030 108.800 0.328 0.000 2.744 265 G HA2 0.043 3.975 3.960 -0.047 0.000 0.211 265 G HA3 0.043 3.975 3.960 -0.047 0.000 0.211 265 G C 0.574 175.592 174.900 0.196 0.000 1.143 265 G CA -0.139 45.152 45.100 0.319 0.000 0.788 265 G HN 0.105 nan 8.290 nan 0.000 0.534 266 L N 0.992 122.315 121.223 0.167 0.000 2.334 266 L HA 0.269 4.581 4.340 -0.047 0.000 0.277 266 L C -0.723 176.185 176.870 0.064 0.000 1.075 266 L CA -1.848 53.048 54.840 0.094 0.000 0.804 266 L CB 1.985 44.089 42.059 0.075 0.000 1.174 266 L HN -0.055 nan 8.230 nan 0.000 0.438 267 P HA -0.093 nan 4.420 nan 0.000 0.217 267 P C -0.526 176.790 177.300 0.027 0.000 1.150 267 P CA 1.268 64.390 63.100 0.036 0.000 0.832 267 P CB 0.197 31.916 31.700 0.031 0.000 0.787 268 K N -1.480 118.935 120.400 0.025 0.000 2.556 268 K HA 0.539 4.831 4.320 -0.047 0.000 0.274 268 K C -3.310 173.303 176.600 0.020 0.000 0.966 268 K CA -2.400 53.899 56.287 0.020 0.000 0.865 268 K CB 0.700 33.210 32.500 0.017 0.000 1.444 268 K HN -0.312 nan 8.250 nan 0.000 0.433 269 P HA 0.095 nan 4.420 nan 0.000 0.266 269 P C -0.652 176.656 177.300 0.012 0.000 1.195 269 P CA -0.125 62.988 63.100 0.021 0.000 0.768 269 P CB 0.397 32.117 31.700 0.033 0.000 0.838 270 L N 1.998 123.214 121.223 -0.011 0.000 2.357 270 L HA 0.436 4.748 4.340 -0.047 0.000 0.273 270 L C 0.550 177.353 176.870 -0.113 0.000 1.080 270 L CA -0.130 54.682 54.840 -0.047 0.000 0.803 270 L CB 1.064 43.089 42.059 -0.056 0.000 1.174 270 L HN 0.279 nan 8.230 nan 0.000 0.443 271 T N 3.976 118.441 114.554 -0.149 0.000 2.847 271 T HA 0.596 4.918 4.350 -0.047 0.000 0.291 271 T C -0.357 174.212 174.700 -0.218 0.000 0.998 271 T CA -0.407 61.505 62.100 -0.314 0.000 0.967 271 T CB 0.812 69.565 68.868 -0.191 0.000 0.954 271 T HN 0.259 nan 8.240 nan 0.000 0.441 272 L N 2.816 123.886 121.223 -0.255 0.000 2.333 272 L HA 0.771 5.083 4.340 -0.047 0.000 0.269 272 L C 0.127 176.977 176.870 -0.033 0.000 1.010 272 L CA -1.137 53.633 54.840 -0.118 0.000 0.818 272 L CB 2.123 44.112 42.059 -0.116 0.000 1.306 272 L HN 0.366 nan 8.230 nan 0.000 0.430 273 R N 0.776 121.317 120.500 0.069 0.000 2.668 273 R HA 0.266 4.578 4.340 -0.047 0.000 0.272 273 R C -1.764 174.681 176.300 0.241 0.000 1.019 273 R CA -0.680 55.537 56.100 0.195 0.000 0.894 273 R CB 2.326 32.709 30.300 0.139 0.000 1.228 273 R HN 0.706 nan 8.270 nan 0.000 0.460 274 W N 6.058 127.475 121.300 0.195 0.000 2.358 274 W HA 0.240 4.871 4.660 -0.049 0.000 0.307 274 W C -0.945 175.639 176.519 0.108 0.000 1.203 274 W CA 0.239 57.682 57.345 0.164 0.000 1.279 274 W CB 0.567 30.152 29.460 0.209 0.000 1.264 274 W HN 0.801 nan 8.180 nan 0.000 0.474 275 E N 0.000 119.939 120.200 -0.435 0.000 2.725 275 E HA 0.000 4.322 4.350 -0.047 0.000 0.291 275 E CA 0.000 56.231 56.400 -0.282 0.000 0.976 275 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440