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 2vpq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVLIANRGE IAVRIIRACR DLGIQTVAIY SEGDKDALHT QIADEAYCVG DATA SEQUENCE PTLSKDSYLN IPNILSIATS TGCDGVHPGY GFLAENADFA ELCEACQLKF DATA SEQUENCE IGPSYQSIQK MGIKDVAKAE MIKANVPVVP GSDGLMKDVS EAKKIAKKIG DATA SEQUENCE YPVIIKATAG GGGKGIRVAR DEKELETGFR MTEQEAQTAF GNGGLYMEKF DATA SEQUENCE IENFRHIEIQ IVGDSYGNVI HLGERDCTIQ RRMQKLVEEA PSPILDDETR DATA SEQUENCE REMGNAAVRA AKAVNYENAG TIEFIYDLND NKFYFMEMNT RIQVEHPVTE DATA SEQUENCE MVTGIDLVKL QLQVAMGDVL PYKQEDIKLT GHAIEFRINA ENPYKNFMPS DATA SEQUENCE PGKIEQYLAP GGYGVRIESA CYTNYTIPPY YDSMVAKLII HEPTRDEAIM DATA SEQUENCE AGIRALSEFV VLGIDTTIPF HIKLLNNDIF RSGKFNTNFL EQNSIMN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.295 56.287 0.013 0.000 0.838 2 K CB 0.000 32.507 32.500 0.011 0.000 1.064 3 K N 1.215 121.627 120.400 0.020 0.000 2.535 3 K HA 0.573 4.894 4.320 0.002 0.000 0.250 3 K C -1.584 175.035 176.600 0.031 0.000 0.948 3 K CA -0.773 55.531 56.287 0.028 0.000 0.796 3 K CB 2.209 34.727 32.500 0.030 0.000 1.216 3 K HN -0.059 nan 8.250 nan 0.000 0.432 4 V N 5.132 125.070 119.914 0.040 0.000 2.540 4 V HA 0.396 4.517 4.120 0.002 0.000 0.302 4 V C -0.466 175.667 176.094 0.065 0.000 1.035 4 V CA -1.007 61.322 62.300 0.048 0.000 0.873 4 V CB 1.717 33.570 31.823 0.050 0.000 0.992 4 V HN 0.743 nan 8.190 nan 0.000 0.428 5 L N 5.496 126.764 121.223 0.074 0.000 2.292 5 L HA 0.586 4.927 4.340 0.002 0.000 0.284 5 L C -0.757 176.174 176.870 0.103 0.000 1.065 5 L CA -0.183 54.713 54.840 0.094 0.000 0.806 5 L CB 1.000 43.116 42.059 0.095 0.000 1.175 5 L HN 0.544 nan 8.230 nan 0.000 0.431 6 I N 5.790 126.418 120.570 0.097 0.000 2.291 6 I HA 0.273 4.444 4.170 0.002 0.000 0.290 6 I C 0.586 176.741 176.117 0.064 0.000 1.050 6 I CA 0.254 61.591 61.300 0.062 0.000 1.245 6 I CB 1.464 39.473 38.000 0.016 0.000 1.405 6 I HN 0.660 nan 8.210 nan 0.000 0.478 7 A N 6.007 128.869 122.820 0.071 0.000 3.168 7 A HA 0.468 4.789 4.320 0.002 0.000 0.260 7 A C 0.276 177.827 177.584 -0.054 0.000 1.598 7 A CA 0.032 52.102 52.037 0.055 0.000 1.285 7 A CB -0.730 18.337 19.000 0.111 0.000 1.149 7 A HN 0.702 nan 8.150 nan 0.000 0.630 8 N N 0.040 118.646 118.700 -0.157 0.000 3.378 8 N HA 0.467 5.208 4.740 0.002 0.000 0.294 8 N C -0.780 174.364 175.510 -0.611 0.000 1.544 8 N CA -0.420 52.382 53.050 -0.412 0.000 0.872 8 N CB 1.378 39.682 38.487 -0.305 0.000 1.670 8 N HN 0.622 nan 8.380 nan 0.000 0.551 9 R N -1.020 119.006 120.500 -0.790 0.000 2.962 9 R HA 0.808 5.149 4.340 0.002 0.000 0.256 9 R C 0.657 176.583 176.300 -0.623 0.000 1.199 9 R CA -0.178 55.377 56.100 -0.908 0.000 1.012 9 R CB -0.185 29.557 30.300 -0.930 0.000 1.289 9 R HN 0.673 nan 8.270 nan 0.000 0.462 10 G N 0.765 109.310 108.800 -0.425 0.000 2.547 10 G HA2 -0.441 3.520 3.960 0.002 0.000 0.271 10 G HA3 -0.441 3.520 3.960 0.002 0.000 0.271 10 G C 0.582 175.399 174.900 -0.138 0.000 1.209 10 G CA 0.907 45.914 45.100 -0.155 0.000 0.959 10 G HN 0.958 nan 8.290 nan 0.000 0.563 11 E N -0.400 119.772 120.200 -0.046 0.000 2.230 11 E HA 0.249 4.600 4.350 0.002 0.000 0.192 11 E C 2.420 178.994 176.600 -0.043 0.000 0.987 11 E CA 1.453 57.851 56.400 -0.003 0.000 0.841 11 E CB -0.060 29.687 29.700 0.079 0.000 0.783 11 E HN 0.654 nan 8.360 nan 0.000 0.481 12 I N 0.874 121.363 120.570 -0.135 0.000 2.546 12 I HA 0.007 4.178 4.170 0.002 0.000 0.255 12 I C 2.110 178.059 176.117 -0.279 0.000 1.163 12 I CA 1.004 62.148 61.300 -0.261 0.000 1.457 12 I CB -0.471 37.092 38.000 -0.727 0.000 1.092 12 I HN 0.247 nan 8.210 nan 0.000 0.434 13 A N -0.491 122.141 122.820 -0.312 0.000 1.855 13 A HA -0.118 4.203 4.320 0.002 0.000 0.215 13 A C 2.366 179.872 177.584 -0.131 0.000 1.191 13 A CA 1.855 53.714 52.037 -0.297 0.000 0.613 13 A CB -1.185 17.449 19.000 -0.610 0.000 0.829 13 A HN 0.237 nan 8.150 nan 0.000 0.442 14 V N 0.469 120.338 119.914 -0.075 0.000 2.282 14 V HA -0.324 3.797 4.120 0.002 0.000 0.249 14 V C 2.717 178.796 176.094 -0.025 0.000 1.057 14 V CA 2.629 64.922 62.300 -0.011 0.000 1.032 14 V CB -0.891 30.935 31.823 0.004 0.000 0.645 14 V HN 0.700 nan 8.190 nan 0.000 0.447 15 R N 0.425 120.903 120.500 -0.037 0.000 2.083 15 R HA -0.133 4.208 4.340 0.002 0.000 0.237 15 R C 1.998 178.262 176.300 -0.060 0.000 1.137 15 R CA 2.014 58.107 56.100 -0.012 0.000 0.951 15 R CB -0.716 29.608 30.300 0.040 0.000 0.851 15 R HN 0.530 nan 8.270 nan 0.000 0.434 16 I N -0.060 120.419 120.570 -0.151 0.000 2.252 16 I HA -0.220 3.951 4.170 0.002 0.000 0.245 16 I C 2.181 178.240 176.117 -0.098 0.000 1.102 16 I CA 1.160 62.334 61.300 -0.210 0.000 1.385 16 I CB -0.227 37.524 38.000 -0.416 0.000 1.064 16 I HN 0.164 nan 8.210 nan 0.000 0.414 17 I N 0.505 121.038 120.570 -0.063 0.000 2.194 17 I HA -0.335 3.836 4.170 0.002 0.000 0.246 17 I C 2.720 178.832 176.117 -0.009 0.000 1.093 17 I CA 1.552 62.841 61.300 -0.017 0.000 1.355 17 I CB -0.399 37.605 38.000 0.007 0.000 1.046 17 I HN 0.176 nan 8.210 nan 0.000 0.413 18 R N 0.582 121.077 120.500 -0.009 0.000 2.081 18 R HA -0.146 4.195 4.340 0.002 0.000 0.235 18 R C 2.454 178.757 176.300 0.005 0.000 1.131 18 R CA 1.517 57.618 56.100 0.002 0.000 0.960 18 R CB -0.501 29.805 30.300 0.009 0.000 0.856 18 R HN 0.384 nan 8.270 nan 0.000 0.436 19 A N 0.496 123.315 122.820 -0.001 0.000 1.933 19 A HA -0.177 4.143 4.320 0.002 0.000 0.218 19 A C 2.356 179.947 177.584 0.012 0.000 1.175 19 A CA 1.405 53.447 52.037 0.007 0.000 0.628 19 A CB -0.747 18.253 19.000 -0.001 0.000 0.814 19 A HN 0.448 nan 8.150 nan 0.000 0.444 20 C N -0.869 118.436 119.300 0.007 0.000 2.462 20 C HA -0.075 4.386 4.460 0.002 0.000 0.278 20 C C 2.818 177.817 174.990 0.014 0.000 1.253 20 C CA 1.083 60.110 59.018 0.015 0.000 1.713 20 C CB -1.308 26.442 27.740 0.017 0.000 2.049 20 C HN 0.629 nan 8.230 nan 0.000 0.477 21 R N 1.004 121.510 120.500 0.011 0.000 2.127 21 R HA -0.133 4.207 4.340 0.002 0.000 0.238 21 R C 1.460 177.766 176.300 0.011 0.000 1.134 21 R CA 1.563 57.669 56.100 0.010 0.000 0.975 21 R CB -0.451 29.853 30.300 0.007 0.000 0.865 21 R HN 0.558 nan 8.270 nan 0.000 0.447 22 D N 0.509 120.917 120.400 0.013 0.000 2.219 22 D HA -0.082 4.559 4.640 0.002 0.000 0.205 22 D C 1.381 177.689 176.300 0.015 0.000 0.970 22 D CA 1.029 55.038 54.000 0.015 0.000 0.851 22 D CB 0.140 40.952 40.800 0.019 0.000 0.943 22 D HN 0.231 nan 8.370 nan 0.000 0.488 23 L N -0.790 120.442 121.223 0.015 0.000 2.667 23 L HA 0.261 4.602 4.340 0.002 0.000 0.232 23 L C 1.139 178.016 176.870 0.012 0.000 1.138 23 L CA -0.040 54.808 54.840 0.014 0.000 0.921 23 L CB 0.301 42.369 42.059 0.016 0.000 1.180 23 L HN 0.028 nan 8.230 nan 0.000 0.487 24 G N 1.401 110.208 108.800 0.012 0.000 2.225 24 G HA2 -0.294 3.667 3.960 0.002 0.000 0.267 24 G HA3 -0.294 3.667 3.960 0.002 0.000 0.267 24 G C 0.166 175.074 174.900 0.013 0.000 1.024 24 G CA 0.090 45.197 45.100 0.011 0.000 0.784 24 G HN 0.339 nan 8.290 nan 0.000 0.507 25 I N 0.597 121.176 120.570 0.015 0.000 2.396 25 I HA 0.225 4.396 4.170 0.002 0.000 0.292 25 I C 0.810 176.940 176.117 0.021 0.000 0.999 25 I CA -0.818 60.493 61.300 0.018 0.000 1.310 25 I CB 1.086 39.099 38.000 0.020 0.000 1.404 25 I HN 0.089 nan 8.210 nan 0.000 0.496 26 Q N 4.079 123.894 119.800 0.024 0.000 2.394 26 Q HA 0.269 4.610 4.340 0.002 0.000 0.248 26 Q C -0.125 175.898 176.000 0.039 0.000 0.992 26 Q CA -0.030 55.791 55.803 0.030 0.000 0.888 26 Q CB 1.403 30.161 28.738 0.033 0.000 1.257 26 Q HN 0.718 nan 8.270 nan 0.000 0.462 27 T N -2.286 112.296 114.554 0.046 0.000 2.848 27 T HA 0.581 4.932 4.350 0.002 0.000 0.285 27 T C -0.506 174.245 174.700 0.085 0.000 0.995 27 T CA -0.763 61.371 62.100 0.057 0.000 0.970 27 T CB 1.220 70.114 68.868 0.044 0.000 0.976 27 T HN 0.211 nan 8.240 nan 0.000 0.441 28 V N 2.753 122.734 119.914 0.111 0.000 2.378 28 V HA 0.734 4.855 4.120 0.002 0.000 0.288 28 V C 0.554 176.754 176.094 0.178 0.000 1.016 28 V CA -0.839 61.564 62.300 0.172 0.000 0.840 28 V CB 0.952 32.885 31.823 0.183 0.000 0.994 28 V HN 1.278 nan 8.190 nan 0.000 0.431 29 A N 6.610 129.543 122.820 0.190 0.000 2.304 29 A HA 0.888 5.209 4.320 0.002 0.000 0.301 29 A C -0.244 177.505 177.584 0.275 0.000 1.132 29 A CA -0.494 51.679 52.037 0.227 0.000 0.819 29 A CB 0.594 19.689 19.000 0.159 0.000 1.094 29 A HN 0.956 nan 8.150 nan 0.000 0.492 30 I N -0.622 120.127 120.570 0.299 0.000 2.693 30 I HA 0.889 5.060 4.170 0.002 0.000 0.303 30 I C -0.912 175.443 176.117 0.395 0.000 1.025 30 I CA -1.048 60.397 61.300 0.242 0.000 1.086 30 I CB 1.928 40.001 38.000 0.122 0.000 1.268 30 I HN 0.770 nan 8.210 nan 0.000 0.440 31 Y N 1.799 122.158 120.300 0.098 0.000 2.544 31 Y HA 0.714 5.265 4.550 0.002 0.000 0.342 31 Y C -0.284 175.540 175.900 -0.127 0.000 1.062 31 Y CA -0.994 57.163 58.100 0.094 0.000 1.023 31 Y CB 0.834 39.335 38.460 0.067 0.000 1.308 31 Y HN 0.799 nan 8.280 nan 0.000 0.457 32 S N 0.835 116.487 115.700 -0.079 0.000 2.645 32 S HA 0.112 4.583 4.470 0.002 0.000 0.266 32 S C 1.013 175.705 174.600 0.153 0.000 1.258 32 S CA 0.030 58.160 58.200 -0.116 0.000 0.990 32 S CB 1.124 64.278 63.200 -0.077 0.000 0.967 32 S HN 1.006 nan 8.310 nan 0.000 0.556 33 E N 0.772 121.018 120.200 0.076 0.000 2.118 33 E HA -0.142 4.209 4.350 0.002 0.000 0.195 33 E C 1.784 178.483 176.600 0.165 0.000 0.992 33 E CA 1.437 57.910 56.400 0.121 0.000 0.804 33 E CB -1.157 28.565 29.700 0.036 0.000 0.741 33 E HN 0.813 nan 8.360 nan 0.000 0.458 34 G N 0.909 109.816 108.800 0.180 0.000 2.443 34 G HA2 -0.182 3.779 3.960 0.002 0.000 0.219 34 G HA3 -0.182 3.779 3.960 0.002 0.000 0.219 34 G C 0.992 176.079 174.900 0.312 0.000 1.131 34 G CA 0.723 45.967 45.100 0.240 0.000 0.775 34 G HN 0.182 nan 8.290 nan 0.000 0.547 35 D N -0.185 120.422 120.400 0.345 0.000 2.460 35 D HA 0.118 4.759 4.640 0.002 0.000 0.229 35 D C 1.889 178.284 176.300 0.158 0.000 1.170 35 D CA -0.043 54.146 54.000 0.316 0.000 0.827 35 D CB 0.766 41.795 40.800 0.381 0.000 0.973 35 D HN 0.141 nan 8.370 nan 0.000 0.496 36 K N 0.901 121.364 120.400 0.105 0.000 2.103 36 K HA -0.131 4.190 4.320 0.002 0.000 0.207 36 K C 0.839 177.339 176.600 -0.167 0.000 1.048 36 K CA 1.351 57.563 56.287 -0.125 0.000 0.930 36 K CB 0.114 32.622 32.500 0.012 0.000 0.716 36 K HN -0.047 nan 8.250 nan 0.000 0.444 37 D N 0.229 120.653 120.400 0.040 0.000 2.328 37 D HA 0.107 4.748 4.640 0.002 0.000 0.221 37 D C -0.291 176.130 176.300 0.201 0.000 1.072 37 D CA 0.317 54.398 54.000 0.134 0.000 0.850 37 D CB 0.086 41.042 40.800 0.260 0.000 0.922 37 D HN 0.290 nan 8.370 nan 0.000 0.516 38 A N 0.883 123.768 122.820 0.109 0.000 2.540 38 A HA -0.010 4.311 4.320 0.002 0.000 0.239 38 A C 1.359 178.909 177.584 -0.056 0.000 1.061 38 A CA -0.246 51.842 52.037 0.085 0.000 0.758 38 A CB 0.405 19.495 19.000 0.150 0.000 0.991 38 A HN 0.161 nan 8.150 nan 0.000 0.502 39 L N 2.659 123.871 121.223 -0.019 0.000 2.083 39 L HA -0.196 4.145 4.340 0.002 0.000 0.209 39 L C 2.612 179.432 176.870 -0.084 0.000 1.083 39 L CA 2.777 57.566 54.840 -0.085 0.000 0.752 39 L CB -0.742 41.276 42.059 -0.067 0.000 0.899 39 L HN 0.952 nan 8.230 nan 0.000 0.433 40 H N -1.828 117.195 119.070 -0.078 0.000 2.421 40 H HA -0.112 4.445 4.556 0.001 0.000 0.298 40 H C 1.809 177.110 175.328 -0.045 0.000 1.087 40 H CA 1.744 57.757 56.048 -0.058 0.000 1.330 40 H CB -1.300 28.431 29.762 -0.051 0.000 1.388 40 H HN 0.503 nan 8.280 nan 0.000 0.526 41 T N -1.047 113.118 114.554 -0.649 0.000 2.915 41 T HA -0.106 4.245 4.350 0.002 0.000 0.269 41 T C 1.732 176.281 174.700 -0.252 0.000 1.071 41 T CA 0.930 62.765 62.100 -0.442 0.000 1.132 41 T CB -0.010 68.528 68.868 -0.549 0.000 0.878 41 T HN 0.228 nan 8.240 nan 0.000 0.479 42 Q N 1.371 121.038 119.800 -0.222 0.000 2.163 42 Q HA 0.233 4.574 4.340 0.002 0.000 0.198 42 Q C 2.509 178.437 176.000 -0.120 0.000 0.954 42 Q CA 1.105 56.806 55.803 -0.170 0.000 0.851 42 Q CB -0.477 28.146 28.738 -0.192 0.000 0.928 42 Q HN 0.877 nan 8.270 nan 0.000 0.459 43 I N -2.535 117.978 120.570 -0.096 0.000 3.603 43 I HA 0.342 4.513 4.170 0.002 0.000 0.297 43 I C 0.895 176.993 176.117 -0.032 0.000 1.269 43 I CA -0.221 61.044 61.300 -0.058 0.000 1.361 43 I CB -0.038 37.936 38.000 -0.043 0.000 1.063 43 I HN -0.179 nan 8.210 nan 0.000 0.448 44 A N 1.757 124.560 122.820 -0.029 0.000 2.406 44 A HA 0.110 4.431 4.320 0.002 0.000 0.243 44 A C 0.839 178.416 177.584 -0.013 0.000 1.082 44 A CA 0.009 52.046 52.037 -0.001 0.000 0.786 44 A CB 0.145 19.159 19.000 0.022 0.000 1.029 44 A HN 0.371 nan 8.150 nan 0.000 0.495 45 D N 0.165 120.571 120.400 0.009 0.000 2.183 45 D HA -0.033 4.608 4.640 0.002 0.000 0.203 45 D C 0.393 176.692 176.300 -0.002 0.000 0.969 45 D CA 1.660 55.664 54.000 0.006 0.000 0.842 45 D CB 0.253 41.067 40.800 0.024 0.000 0.957 45 D HN 0.843 nan 8.370 nan 0.000 0.484 46 E N -0.547 119.661 120.200 0.014 0.000 2.390 46 E HA 0.693 5.044 4.350 0.002 0.000 0.277 46 E C -1.491 175.074 176.600 -0.059 0.000 0.939 46 E CA -1.180 55.193 56.400 -0.044 0.000 0.769 46 E CB 2.460 32.180 29.700 0.033 0.000 1.251 46 E HN -0.087 nan 8.360 nan 0.000 0.450 47 A N 1.764 124.437 122.820 -0.246 0.000 2.386 47 A HA 0.717 5.038 4.320 0.002 0.000 0.311 47 A C -1.894 175.488 177.584 -0.337 0.000 1.068 47 A CA -0.646 51.333 52.037 -0.097 0.000 0.743 47 A CB 0.956 19.950 19.000 -0.011 0.000 1.258 47 A HN 0.557 nan 8.150 nan 0.000 0.429 48 Y N 0.039 120.420 120.300 0.135 0.000 2.421 48 Y HA 0.424 4.975 4.550 0.002 0.000 0.339 48 Y C 0.239 175.808 175.900 -0.551 0.000 0.996 48 Y CA -0.588 57.455 58.100 -0.095 0.000 1.046 48 Y CB 1.850 40.268 38.460 -0.069 0.000 1.226 48 Y HN 0.826 nan 8.280 nan 0.000 0.445 49 C N 3.383 122.277 119.300 -0.677 0.000 2.629 49 C HA 0.280 4.741 4.460 0.002 0.000 0.410 49 C C 1.412 176.156 174.990 -0.409 0.000 1.339 49 C CA 0.109 58.567 59.018 -0.934 0.000 1.810 49 C CB -0.474 26.903 27.740 -0.606 0.000 2.549 49 C HN 0.872 nan 8.230 nan 0.000 0.589 50 V N 6.112 125.788 119.914 -0.398 0.000 3.578 50 V HA 0.532 4.653 4.120 0.002 0.000 0.290 50 V C 0.907 176.861 176.094 -0.233 0.000 1.376 50 V CA 1.301 63.443 62.300 -0.264 0.000 1.083 50 V CB -0.378 31.285 31.823 -0.267 0.000 0.911 50 V HN 1.364 nan 8.190 nan 0.000 0.433 51 G N 0.589 109.249 108.800 -0.234 0.000 2.369 51 G HA2 0.127 4.088 3.960 0.002 0.000 0.295 51 G HA3 0.127 4.088 3.960 0.002 0.000 0.295 51 G C -3.320 171.493 174.900 -0.145 0.000 1.298 51 G CA -0.274 44.728 45.100 -0.164 0.000 0.940 51 G HN 0.084 nan 8.290 nan 0.000 0.536 52 P HA 0.262 nan 4.420 nan 0.000 0.277 52 P C 0.950 178.208 177.300 -0.070 0.000 1.276 52 P CA 0.408 63.462 63.100 -0.077 0.000 0.788 52 P CB 0.486 32.145 31.700 -0.068 0.000 1.114 53 T N -0.569 113.934 114.554 -0.085 0.000 2.684 53 T HA -0.056 4.295 4.350 0.002 0.000 0.267 53 T C 0.969 175.649 174.700 -0.033 0.000 1.036 53 T CA 0.939 62.991 62.100 -0.079 0.000 1.148 53 T CB -0.738 67.902 68.868 -0.381 0.000 0.863 53 T HN 0.233 nan 8.240 nan 0.000 0.436 54 L N 2.115 123.282 121.223 -0.093 0.000 2.540 54 L HA 0.023 4.364 4.340 0.002 0.000 0.276 54 L C 1.709 178.650 176.870 0.120 0.000 1.212 54 L CA -0.346 54.488 54.840 -0.010 0.000 0.893 54 L CB 0.513 42.560 42.059 -0.019 0.000 1.138 54 L HN 0.202 nan 8.230 nan 0.000 0.491 55 S N 2.040 117.902 115.700 0.269 0.000 2.402 55 S HA -0.216 4.255 4.470 0.002 0.000 0.233 55 S C 1.746 176.478 174.600 0.221 0.000 1.030 55 S CA 1.797 60.239 58.200 0.404 0.000 1.003 55 S CB -0.212 63.362 63.200 0.623 0.000 0.813 55 S HN 0.752 nan 8.310 nan 0.000 0.477 56 K N 1.252 121.737 120.400 0.141 0.000 2.209 56 K HA -0.099 4.222 4.320 0.002 0.000 0.204 56 K C 0.633 177.255 176.600 0.036 0.000 1.048 56 K CA 1.660 57.998 56.287 0.085 0.000 0.940 56 K CB -0.173 32.362 32.500 0.057 0.000 0.729 56 K HN 0.271 nan 8.250 nan 0.000 0.451 57 D N 0.329 120.735 120.400 0.011 0.000 2.379 57 D HA 0.031 4.672 4.640 0.002 0.000 0.208 57 D C 1.189 177.440 176.300 -0.083 0.000 1.065 57 D CA 0.643 54.625 54.000 -0.031 0.000 0.848 57 D CB 0.876 41.655 40.800 -0.036 0.000 0.949 57 D HN 0.417 nan 8.370 nan 0.000 0.509 58 S N -0.471 115.162 115.700 -0.112 0.000 3.214 58 S HA 0.023 4.494 4.470 0.002 0.000 0.182 58 S C 1.778 176.177 174.600 -0.336 0.000 0.728 58 S CA -0.273 57.748 58.200 -0.298 0.000 0.814 58 S CB -0.735 62.184 63.200 -0.469 0.000 0.859 58 S HN 0.081 nan 8.310 nan 0.000 0.647 59 Y N 2.036 122.263 120.300 -0.122 0.000 2.571 59 Y HA 0.354 4.905 4.550 0.001 0.000 0.294 59 Y C 1.770 177.567 175.900 -0.172 0.000 1.141 59 Y CA 0.437 58.357 58.100 -0.300 0.000 1.308 59 Y CB -0.280 37.673 38.460 -0.845 0.000 1.002 59 Y HN 0.207 nan 8.280 nan 0.000 0.551 60 L N -0.550 120.715 121.223 0.070 0.000 2.693 60 L HA 0.111 4.452 4.340 0.002 0.000 0.235 60 L C 0.617 177.471 176.870 -0.027 0.000 1.127 60 L CA -0.165 54.703 54.840 0.046 0.000 0.914 60 L CB -0.034 42.109 42.059 0.140 0.000 1.193 60 L HN 0.028 nan 8.230 nan 0.000 0.502 61 N N 1.884 120.555 118.700 -0.050 0.000 2.605 61 N HA 0.065 4.806 4.740 0.002 0.000 0.282 61 N C 1.033 176.510 175.510 -0.054 0.000 1.206 61 N CA 0.259 53.278 53.050 -0.051 0.000 1.074 61 N CB 0.340 38.784 38.487 -0.072 0.000 1.434 61 N HN 0.269 nan 8.380 nan 0.000 0.506 62 I N 3.595 124.145 120.570 -0.033 0.000 2.142 62 I HA -0.190 3.981 4.170 0.002 0.000 0.240 62 I C -0.657 175.512 176.117 0.087 0.000 1.078 62 I CA 0.940 62.256 61.300 0.027 0.000 1.343 62 I CB -0.949 37.121 38.000 0.117 0.000 1.046 62 I HN 0.361 nan 8.210 nan 0.000 0.405 63 P HA -0.165 nan 4.420 nan 0.000 0.216 63 P C 1.240 178.552 177.300 0.020 0.000 1.150 63 P CA 1.498 64.621 63.100 0.038 0.000 0.843 63 P CB -0.114 31.595 31.700 0.015 0.000 0.787 64 N N -0.718 117.981 118.700 -0.003 0.000 2.216 64 N HA -0.039 4.702 4.740 0.002 0.000 0.183 64 N C 1.675 177.173 175.510 -0.020 0.000 1.017 64 N CA 0.868 53.901 53.050 -0.029 0.000 0.861 64 N CB -0.528 37.924 38.487 -0.057 0.000 0.986 64 N HN 0.104 nan 8.380 nan 0.000 0.428 65 I N 0.624 121.199 120.570 0.008 0.000 2.202 65 I HA -0.244 3.927 4.170 0.002 0.000 0.242 65 I C 2.127 178.306 176.117 0.103 0.000 1.091 65 I CA 0.739 62.071 61.300 0.052 0.000 1.368 65 I CB -0.215 37.823 38.000 0.063 0.000 1.058 65 I HN 0.079 nan 8.210 nan 0.000 0.410 66 L N -0.222 121.089 121.223 0.146 0.000 2.017 66 L HA -0.235 4.106 4.340 0.002 0.000 0.208 66 L C 2.790 179.679 176.870 0.032 0.000 1.073 66 L CA 1.493 56.400 54.840 0.111 0.000 0.745 66 L CB -0.644 41.483 42.059 0.113 0.000 0.894 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 S N 0.402 116.107 115.700 0.009 0.000 2.359 67 S HA -0.237 4.234 4.470 0.002 0.000 0.223 67 S C 1.980 176.538 174.600 -0.069 0.000 1.039 67 S CA 1.724 59.907 58.200 -0.029 0.000 1.042 67 S CB -0.321 62.858 63.200 -0.035 0.000 0.915 67 S HN 0.290 nan 8.310 nan 0.000 0.439 68 I N 1.623 122.138 120.570 -0.092 0.000 2.163 68 I HA -0.192 3.979 4.170 0.002 0.000 0.243 68 I C 2.813 178.840 176.117 -0.150 0.000 1.085 68 I CA 1.146 62.334 61.300 -0.186 0.000 1.347 68 I CB -0.595 37.287 38.000 -0.198 0.000 1.044 68 I HN 0.415 nan 8.210 nan 0.000 0.408 69 A N 0.874 123.660 122.820 -0.055 0.000 1.892 69 A HA -0.291 4.030 4.320 0.002 0.000 0.218 69 A C 2.465 180.029 177.584 -0.033 0.000 1.188 69 A CA 2.947 54.973 52.037 -0.019 0.000 0.631 69 A CB -1.363 17.658 19.000 0.035 0.000 0.822 69 A HN 0.549 nan 8.150 nan 0.000 0.447 70 T N -3.322 111.212 114.554 -0.034 0.000 2.812 70 T HA -0.115 4.236 4.350 0.002 0.000 0.264 70 T C 2.094 176.766 174.700 -0.047 0.000 1.042 70 T CA 1.754 63.835 62.100 -0.032 0.000 1.140 70 T CB -0.774 68.079 68.868 -0.025 0.000 0.870 70 T HN 0.404 nan 8.240 nan 0.000 0.445 71 S N 2.051 117.707 115.700 -0.073 0.000 2.374 71 S HA -0.185 4.286 4.470 0.002 0.000 0.227 71 S C 2.212 176.757 174.600 -0.091 0.000 1.037 71 S CA 2.320 60.466 58.200 -0.090 0.000 1.024 71 S CB -1.143 61.975 63.200 -0.136 0.000 0.861 71 S HN 0.882 nan 8.310 nan 0.000 0.456 72 T N -2.773 111.712 114.554 -0.115 0.000 3.107 72 T HA 0.430 4.781 4.350 0.002 0.000 0.249 72 T C 1.320 176.007 174.700 -0.022 0.000 1.096 72 T CA 0.836 62.890 62.100 -0.077 0.000 1.012 72 T CB -0.024 68.777 68.868 -0.113 0.000 0.977 72 T HN 1.081 nan 8.240 nan 0.000 0.527 73 G N 0.769 109.555 108.800 -0.023 0.000 2.171 73 G HA2 -0.224 3.736 3.960 0.002 0.000 0.238 73 G HA3 -0.224 3.736 3.960 0.002 0.000 0.238 73 G C 0.141 175.042 174.900 0.002 0.000 1.039 73 G CA -0.387 44.709 45.100 -0.007 0.000 0.759 73 G HN 0.734 nan 8.290 nan 0.000 0.501 74 C N 0.413 119.714 119.300 0.002 0.000 2.652 74 C HA 0.346 4.807 4.460 0.002 0.000 0.412 74 C C 1.609 176.603 174.990 0.008 0.000 1.294 74 C CA 0.000 59.026 59.018 0.012 0.000 2.127 74 C CB 0.680 28.432 27.740 0.021 0.000 2.691 74 C HN 0.577 nan 8.230 nan 0.000 0.615 75 D N 0.396 120.801 120.400 0.009 0.000 2.346 75 D HA 0.172 4.813 4.640 0.002 0.000 0.206 75 D C 0.828 177.128 176.300 0.001 0.000 1.001 75 D CA 0.650 54.652 54.000 0.003 0.000 0.871 75 D CB 0.553 41.355 40.800 0.003 0.000 0.943 75 D HN 0.811 nan 8.370 nan 0.000 0.518 76 G N -0.099 108.705 108.800 0.007 0.000 2.649 76 G HA2 0.476 4.437 3.960 0.002 0.000 0.290 76 G HA3 0.476 4.437 3.960 0.002 0.000 0.290 76 G C -1.742 173.170 174.900 0.020 0.000 1.426 76 G CA -0.380 44.720 45.100 0.001 0.000 0.794 76 G HN -0.060 nan 8.290 nan 0.000 0.483 77 V N 0.942 120.860 119.914 0.007 0.000 2.569 77 V HA 0.419 4.540 4.120 0.002 0.000 0.301 77 V C -1.124 174.948 176.094 -0.037 0.000 1.044 77 V CA -0.882 61.452 62.300 0.057 0.000 0.874 77 V CB 1.621 33.540 31.823 0.161 0.000 1.002 77 V HN 0.846 nan 8.190 nan 0.000 0.424 78 H N 7.992 127.022 119.070 -0.067 0.000 2.556 78 H HA 0.420 4.977 4.556 0.002 0.000 0.310 78 H C -1.959 173.320 175.328 -0.081 0.000 1.057 78 H CA -2.063 53.901 56.048 -0.139 0.000 1.264 78 H CB 2.563 32.259 29.762 -0.110 0.000 1.404 78 H HN 0.344 nan 8.280 nan 0.000 0.462 79 P HA 0.081 nan 4.420 nan 0.000 0.240 79 P C 0.836 178.241 177.300 0.175 0.000 1.190 79 P CA 1.104 64.319 63.100 0.192 0.000 0.781 79 P CB 0.902 32.732 31.700 0.218 0.000 0.931 80 G N 0.851 109.806 108.800 0.258 0.000 2.550 80 G HA2 -0.243 3.718 3.960 0.002 0.000 0.277 80 G HA3 -0.243 3.718 3.960 0.002 0.000 0.277 80 G C -0.654 174.293 174.900 0.078 0.000 1.190 80 G CA 0.384 45.469 45.100 -0.025 0.000 0.971 80 G HN 0.426 nan 8.290 nan 0.000 0.559 81 Y N -0.763 119.613 120.300 0.127 0.000 2.549 81 Y HA 0.706 5.257 4.550 0.001 0.000 0.339 81 Y C 0.855 176.823 175.900 0.112 0.000 1.053 81 Y CA -0.639 57.531 58.100 0.117 0.000 1.105 81 Y CB 0.993 39.505 38.460 0.087 0.000 1.258 81 Y HN 2.605 nan 8.280 nan 0.000 0.478 82 G N 1.128 110.105 108.800 0.295 0.000 2.796 82 G HA2 -0.132 3.829 3.960 0.002 0.000 0.226 82 G HA3 -0.132 3.829 3.960 0.002 0.000 0.226 82 G C -0.211 174.777 174.900 0.146 0.000 1.381 82 G CA 0.174 45.323 45.100 0.082 0.000 0.867 82 G HN 1.291 nan 8.290 nan 0.000 0.552 83 F N -2.328 117.691 119.950 0.116 0.000 2.377 83 F HA -0.300 4.228 4.527 0.001 0.000 0.616 83 F C 2.202 178.049 175.800 0.078 0.000 0.956 83 F CA 2.542 60.594 58.000 0.086 0.000 1.368 83 F CB -1.474 37.553 39.000 0.045 0.000 1.317 83 F HN 0.570 nan 8.300 nan 0.000 0.248 84 L N -0.488 120.901 121.223 0.278 0.000 2.857 84 L HA 0.456 4.797 4.340 0.002 0.000 0.249 84 L C 1.742 178.829 176.870 0.361 0.000 1.172 84 L CA 0.518 55.467 54.840 0.183 0.000 0.980 84 L CB 0.055 42.009 42.059 -0.175 0.000 1.299 84 L HN 0.499 nan 8.230 nan 0.000 0.535 85 A N 0.235 123.259 122.820 0.341 0.000 1.969 85 A HA -0.093 4.228 4.320 0.002 0.000 0.218 85 A C 1.744 179.562 177.584 0.390 0.000 1.169 85 A CA 1.220 53.492 52.037 0.392 0.000 0.635 85 A CB -0.060 19.113 19.000 0.289 0.000 0.810 85 A HN 0.445 nan 8.150 nan 0.000 0.445 86 E N -0.103 120.259 120.200 0.269 0.000 2.496 86 E HA 0.048 4.398 4.350 0.002 0.000 0.200 86 E C -0.522 176.172 176.600 0.156 0.000 1.016 86 E CA -0.370 56.150 56.400 0.200 0.000 0.962 86 E CB 0.022 29.806 29.700 0.140 0.000 1.071 86 E HN 0.374 nan 8.360 nan 0.000 0.457 87 N N 1.326 120.139 118.700 0.190 0.000 2.469 87 N HA 0.133 4.874 4.740 0.002 0.000 0.239 87 N C 0.536 176.092 175.510 0.077 0.000 1.053 87 N CA -0.022 53.117 53.050 0.148 0.000 0.937 87 N CB 1.248 39.851 38.487 0.193 0.000 1.163 87 N HN 0.056 nan 8.380 nan 0.000 0.509 88 A N 3.482 126.322 122.820 0.033 0.000 1.972 88 A HA -0.125 4.196 4.320 0.002 0.000 0.219 88 A C 1.516 179.044 177.584 -0.093 0.000 1.169 88 A CA 1.247 53.272 52.037 -0.020 0.000 0.635 88 A CB -0.041 18.983 19.000 0.040 0.000 0.810 88 A HN 0.662 nan 8.150 nan 0.000 0.446 89 D N -1.075 119.297 120.400 -0.046 0.000 2.123 89 D HA -0.099 4.542 4.640 0.002 0.000 0.200 89 D C 1.630 177.905 176.300 -0.041 0.000 0.976 89 D CA 1.082 55.035 54.000 -0.078 0.000 0.831 89 D CB -0.449 40.341 40.800 -0.016 0.000 0.974 89 D HN 0.456 nan 8.370 nan 0.000 0.469 90 F N 2.315 122.202 119.950 -0.104 0.000 2.102 90 F HA -0.140 4.387 4.527 0.001 0.000 0.298 90 F C 2.271 177.965 175.800 -0.176 0.000 1.105 90 F CA 1.406 59.359 58.000 -0.078 0.000 1.239 90 F CB -0.513 38.497 39.000 0.016 0.000 0.991 90 F HN -0.070 nan 8.300 nan 0.000 0.474 91 A N -0.018 122.479 122.820 -0.539 0.000 1.892 91 A HA -0.321 4.000 4.320 0.002 0.000 0.218 91 A C 2.276 179.580 177.584 -0.466 0.000 1.188 91 A CA 2.138 53.615 52.037 -0.933 0.000 0.631 91 A CB -1.199 17.139 19.000 -1.104 0.000 0.822 91 A HN 0.619 nan 8.150 nan 0.000 0.447 92 E N -0.354 119.634 120.200 -0.354 0.000 2.072 92 E HA -0.136 4.214 4.350 0.002 0.000 0.191 92 E C 1.950 178.388 176.600 -0.271 0.000 0.985 92 E CA 1.001 57.173 56.400 -0.379 0.000 0.801 92 E CB -0.202 29.025 29.700 -0.789 0.000 0.750 92 E HN 0.641 nan 8.360 nan 0.000 0.452 93 L N 0.259 121.328 121.223 -0.257 0.000 2.093 93 L HA -0.216 4.125 4.340 0.002 0.000 0.208 93 L C 2.724 179.479 176.870 -0.193 0.000 1.085 93 L CA 0.705 55.437 54.840 -0.180 0.000 0.755 93 L CB -0.382 41.618 42.059 -0.099 0.000 0.904 93 L HN 0.395 nan 8.230 nan 0.000 0.435 94 C N -0.079 119.030 119.300 -0.319 0.000 2.413 94 C HA -0.231 4.230 4.460 0.002 0.000 0.278 94 C C 2.790 177.706 174.990 -0.124 0.000 1.224 94 C CA 1.343 60.211 59.018 -0.251 0.000 1.732 94 C CB -0.729 26.831 27.740 -0.300 0.000 2.050 94 C HN 0.578 nan 8.230 nan 0.000 0.463 95 E N 0.728 120.865 120.200 -0.105 0.000 2.086 95 E HA -0.257 4.094 4.350 0.002 0.000 0.200 95 E C 2.021 178.597 176.600 -0.040 0.000 1.012 95 E CA 1.630 58.005 56.400 -0.043 0.000 0.812 95 E CB -0.228 29.475 29.700 0.004 0.000 0.743 95 E HN 0.615 nan 8.360 nan 0.000 0.453 96 A N -0.337 122.447 122.820 -0.060 0.000 2.216 96 A HA -0.086 4.235 4.320 0.002 0.000 0.214 96 A C 1.964 179.523 177.584 -0.042 0.000 1.160 96 A CA 0.842 52.850 52.037 -0.048 0.000 0.725 96 A CB -0.292 18.670 19.000 -0.063 0.000 0.784 96 A HN 0.458 nan 8.150 nan 0.000 0.472 97 C N -1.400 117.871 119.300 -0.047 0.000 2.906 97 C HA 0.284 4.745 4.460 0.002 0.000 0.274 97 C C 0.766 175.740 174.990 -0.027 0.000 1.257 97 C CA -0.003 58.994 59.018 -0.035 0.000 1.695 97 C CB -0.871 26.846 27.740 -0.039 0.000 1.958 97 C HN 0.689 nan 8.230 nan 0.000 0.619 98 Q N -0.694 119.091 119.800 -0.026 0.000 2.494 98 Q HA -0.171 4.170 4.340 0.002 0.000 0.266 98 Q C -0.660 175.329 176.000 -0.018 0.000 1.053 98 Q CA 0.863 56.655 55.803 -0.018 0.000 1.029 98 Q CB -1.856 26.873 28.738 -0.014 0.000 1.423 98 Q HN 0.655 nan 8.270 nan 0.000 0.516 99 L N 0.193 121.401 121.223 -0.024 0.000 2.305 99 L HA 0.435 4.776 4.340 0.002 0.000 0.284 99 L C 0.396 177.259 176.870 -0.011 0.000 1.013 99 L CA -1.150 53.679 54.840 -0.018 0.000 0.819 99 L CB 1.303 43.348 42.059 -0.024 0.000 1.227 99 L HN -0.167 nan 8.230 nan 0.000 0.417 100 K N 3.607 124.005 120.400 -0.005 0.000 2.363 100 K HA 0.097 4.418 4.320 0.002 0.000 0.289 100 K C -0.682 175.930 176.600 0.020 0.000 1.063 100 K CA -0.006 56.282 56.287 0.002 0.000 0.967 100 K CB 0.004 32.492 32.500 -0.020 0.000 0.987 100 K HN 0.261 nan 8.250 nan 0.000 0.473 101 F N 6.663 126.542 119.950 -0.119 0.000 2.533 101 F HA 0.185 4.713 4.527 0.002 0.000 0.378 101 F C 0.033 175.756 175.800 -0.128 0.000 1.070 101 F CA -0.597 57.326 58.000 -0.128 0.000 1.172 101 F CB 0.271 39.185 39.000 -0.144 0.000 1.085 101 F HN 0.405 nan 8.300 nan 0.000 0.552 102 I N 7.335 127.582 120.570 -0.538 0.000 2.349 102 I HA 0.325 4.496 4.170 0.002 0.000 0.302 102 I C 0.711 176.393 176.117 -0.726 0.000 1.180 102 I CA 0.220 61.203 61.300 -0.528 0.000 1.405 102 I CB -1.343 36.336 38.000 -0.535 0.000 1.474 102 I HN 0.750 nan 8.210 nan 0.000 0.632 103 G N 8.248 116.812 108.800 -0.394 0.000 2.317 103 G HA2 0.308 4.269 3.960 0.002 0.000 0.293 103 G HA3 0.308 4.269 3.960 0.002 0.000 0.293 103 G C -3.320 171.563 174.900 -0.027 0.000 1.287 103 G CA -0.596 44.376 45.100 -0.213 0.000 0.850 103 G HN 0.200 nan 8.290 nan 0.000 0.515 104 P HA 0.359 nan 4.420 nan 0.000 0.277 104 P C 0.602 177.859 177.300 -0.072 0.000 1.271 104 P CA 0.083 63.019 63.100 -0.275 0.000 0.795 104 P CB 1.080 32.377 31.700 -0.672 0.000 1.101 105 S N -0.107 115.490 115.700 -0.171 0.000 2.589 105 S HA 0.009 4.480 4.470 0.002 0.000 0.265 105 S C 1.411 175.927 174.600 -0.141 0.000 1.342 105 S CA -0.100 58.000 58.200 -0.166 0.000 1.005 105 S CB -0.421 62.627 63.200 -0.253 0.000 0.909 105 S HN 0.615 nan 8.310 nan 0.000 0.555 106 Y N 0.535 120.738 120.300 -0.162 0.000 2.242 106 Y HA -0.045 4.506 4.550 0.001 0.000 0.291 106 Y C 2.187 178.035 175.900 -0.088 0.000 1.137 106 Y CA 1.095 59.097 58.100 -0.163 0.000 1.181 106 Y CB -0.912 37.437 38.460 -0.185 0.000 0.989 106 Y HN 0.606 nan 8.280 nan 0.000 0.527 107 Q N 1.291 120.815 119.800 -0.461 0.000 2.061 107 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 107 Q C 2.485 178.432 176.000 -0.089 0.000 0.984 107 Q CA 2.211 57.853 55.803 -0.269 0.000 0.846 107 Q CB -0.565 27.938 28.738 -0.392 0.000 0.902 107 Q HN 0.483 nan 8.270 nan 0.000 0.421 108 S N 0.318 115.961 115.700 -0.095 0.000 2.359 108 S HA -0.117 4.354 4.470 0.002 0.000 0.224 108 S C 1.931 176.580 174.600 0.081 0.000 1.035 108 S CA 1.180 59.385 58.200 0.009 0.000 1.018 108 S CB -0.326 62.856 63.200 -0.029 0.000 0.876 108 S HN 0.285 nan 8.310 nan 0.000 0.448 109 I N 1.292 121.901 120.570 0.065 0.000 2.286 109 I HA -0.246 3.925 4.170 0.002 0.000 0.248 109 I C 2.704 178.870 176.117 0.081 0.000 1.115 109 I CA 1.191 62.549 61.300 0.098 0.000 1.392 109 I CB -0.324 37.719 38.000 0.071 0.000 1.065 109 I HN 0.313 nan 8.210 nan 0.000 0.418 110 Q N 0.565 120.410 119.800 0.075 0.000 2.050 110 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 110 Q C 2.288 178.313 176.000 0.042 0.000 0.980 110 Q CA 1.696 57.538 55.803 0.065 0.000 0.840 110 Q CB -0.035 28.758 28.738 0.091 0.000 0.898 110 Q HN 0.321 nan 8.270 nan 0.000 0.424 111 K N -0.358 120.064 120.400 0.036 0.000 2.026 111 K HA -0.104 4.217 4.320 0.002 0.000 0.208 111 K C 1.761 178.375 176.600 0.023 0.000 1.048 111 K CA 1.228 57.526 56.287 0.019 0.000 0.929 111 K CB 0.151 32.658 32.500 0.011 0.000 0.713 111 K HN 0.157 nan 8.250 nan 0.000 0.439 112 M N -0.763 118.871 119.600 0.055 0.000 2.558 112 M HA 0.052 4.533 4.480 0.002 0.000 0.255 112 M C 1.804 178.140 176.300 0.060 0.000 1.113 112 M CA 0.721 56.065 55.300 0.072 0.000 1.097 112 M CB 0.201 32.867 32.600 0.110 0.000 1.426 112 M HN 0.235 nan 8.290 nan 0.000 0.488 113 G N -0.206 108.621 108.800 0.044 0.000 2.838 113 G HA2 0.116 4.077 3.960 0.002 0.000 0.210 113 G HA3 0.116 4.077 3.960 0.002 0.000 0.210 113 G C 0.695 175.586 174.900 -0.014 0.000 1.153 113 G CA -0.066 45.047 45.100 0.021 0.000 0.778 113 G HN 0.242 nan 8.290 nan 0.000 0.539 114 I N 1.603 122.164 120.570 -0.016 0.000 2.310 114 I HA 0.258 4.429 4.170 0.002 0.000 0.287 114 I C 0.761 176.829 176.117 -0.082 0.000 1.073 114 I CA -0.488 60.787 61.300 -0.040 0.000 1.216 114 I CB 0.996 38.980 38.000 -0.027 0.000 1.415 114 I HN 0.053 nan 8.210 nan 0.000 0.480 115 K N 2.853 123.188 120.400 -0.108 0.000 2.209 115 K HA -0.184 4.137 4.320 0.002 0.000 0.204 115 K C 1.656 177.981 176.600 -0.458 0.000 1.048 115 K CA 1.464 57.642 56.287 -0.181 0.000 0.940 115 K CB 0.144 32.610 32.500 -0.057 0.000 0.729 115 K HN 0.664 nan 8.250 nan 0.000 0.451 116 D N 0.465 120.508 120.400 -0.594 0.000 2.149 116 D HA -0.127 4.514 4.640 0.002 0.000 0.201 116 D C 1.809 177.961 176.300 -0.246 0.000 0.972 116 D CA 1.008 54.663 54.000 -0.574 0.000 0.835 116 D CB -0.176 40.389 40.800 -0.391 0.000 0.966 116 D HN 0.001 nan 8.370 nan 0.000 0.476 117 V N 1.802 121.623 119.914 -0.155 0.000 2.358 117 V HA -0.178 3.943 4.120 0.002 0.000 0.246 117 V C 3.047 179.092 176.094 -0.082 0.000 1.047 117 V CA 1.599 63.846 62.300 -0.089 0.000 1.035 117 V CB -0.852 30.939 31.823 -0.054 0.000 0.658 117 V HN 0.366 nan 8.190 nan 0.000 0.452 118 A N 0.008 122.786 122.820 -0.069 0.000 1.884 118 A HA -0.323 3.998 4.320 0.002 0.000 0.219 118 A C 2.288 179.819 177.584 -0.089 0.000 1.197 118 A CA 2.431 54.447 52.037 -0.036 0.000 0.637 118 A CB -0.554 18.502 19.000 0.093 0.000 0.827 118 A HN 0.539 nan 8.150 nan 0.000 0.450 119 K N -0.671 119.712 120.400 -0.028 0.000 2.020 119 K HA -0.146 4.175 4.320 0.002 0.000 0.212 119 K C 2.346 178.899 176.600 -0.077 0.000 1.050 119 K CA 1.326 57.605 56.287 -0.014 0.000 0.929 119 K CB -0.400 32.096 32.500 -0.007 0.000 0.714 119 K HN 0.472 nan 8.250 nan 0.000 0.443 120 A N 1.241 124.015 122.820 -0.077 0.000 1.940 120 A HA -0.233 4.088 4.320 0.002 0.000 0.219 120 A C 2.029 179.566 177.584 -0.079 0.000 1.176 120 A CA 1.854 53.853 52.037 -0.063 0.000 0.631 120 A CB -0.417 18.552 19.000 -0.052 0.000 0.814 120 A HN 0.316 nan 8.150 nan 0.000 0.446 121 E N -0.831 119.307 120.200 -0.103 0.000 2.110 121 E HA -0.152 4.199 4.350 0.002 0.000 0.193 121 E C 1.998 178.504 176.600 -0.156 0.000 0.988 121 E CA 1.398 57.730 56.400 -0.114 0.000 0.804 121 E CB -0.183 29.450 29.700 -0.112 0.000 0.745 121 E HN 0.464 nan 8.360 nan 0.000 0.458 122 M N -0.190 119.263 119.600 -0.245 0.000 2.132 122 M HA -0.051 4.430 4.480 0.002 0.000 0.263 122 M C 2.308 178.523 176.300 -0.141 0.000 1.065 122 M CA 1.168 56.291 55.300 -0.295 0.000 1.122 122 M CB -0.788 31.465 32.600 -0.579 0.000 1.365 122 M HN 0.205 nan 8.290 nan 0.000 0.411 123 I N 0.194 120.709 120.570 -0.092 0.000 2.264 123 I HA -0.334 3.837 4.170 0.002 0.000 0.248 123 I C 2.220 178.312 176.117 -0.041 0.000 1.111 123 I CA 1.348 62.622 61.300 -0.042 0.000 1.382 123 I CB -0.349 37.636 38.000 -0.024 0.000 1.060 123 I HN 0.340 nan 8.210 nan 0.000 0.418 124 K N 0.575 120.944 120.400 -0.052 0.000 2.296 124 K HA 0.067 4.388 4.320 0.002 0.000 0.200 124 K C 1.594 178.170 176.600 -0.040 0.000 1.048 124 K CA 0.945 57.208 56.287 -0.041 0.000 0.966 124 K CB 0.035 32.511 32.500 -0.040 0.000 0.754 124 K HN 0.247 nan 8.250 nan 0.000 0.466 125 A N 1.678 124.465 122.820 -0.055 0.000 2.370 125 A HA 0.029 4.350 4.320 0.002 0.000 0.238 125 A C 0.266 177.834 177.584 -0.027 0.000 1.289 125 A CA -0.177 51.834 52.037 -0.044 0.000 0.885 125 A CB -0.475 18.487 19.000 -0.064 0.000 0.961 125 A HN 0.435 nan 8.150 nan 0.000 0.499 126 N N -0.999 117.687 118.700 -0.023 0.000 2.725 126 N HA -0.148 4.593 4.740 0.002 0.000 0.251 126 N C -0.868 174.645 175.510 0.006 0.000 1.031 126 N CA 0.952 53.996 53.050 -0.010 0.000 0.720 126 N CB -1.437 37.047 38.487 -0.005 0.000 0.930 126 N HN 0.201 nan 8.380 nan 0.000 0.543 127 V N 1.434 121.350 119.914 0.004 0.000 2.459 127 V HA 0.564 4.685 4.120 0.002 0.000 0.295 127 V C -1.760 174.380 176.094 0.076 0.000 1.029 127 V CA -1.364 60.973 62.300 0.062 0.000 0.874 127 V CB 1.852 33.694 31.823 0.032 0.000 0.985 127 V HN 0.162 nan 8.190 nan 0.000 0.438 128 P HA 0.321 nan 4.420 nan 0.000 0.275 128 P C -0.795 176.668 177.300 0.271 0.000 1.227 128 P CA 0.050 63.201 63.100 0.086 0.000 0.781 128 P CB 1.531 33.142 31.700 -0.148 0.000 0.906 129 V N 0.407 120.498 119.914 0.295 0.000 3.040 129 V HA 0.466 4.587 4.120 0.002 0.000 0.312 129 V C -0.130 176.130 176.094 0.278 0.000 1.115 129 V CA -1.195 61.306 62.300 0.336 0.000 0.998 129 V CB 1.726 33.689 31.823 0.234 0.000 1.042 129 V HN 0.223 nan 8.190 nan 0.000 0.433 130 V N 3.369 123.358 119.914 0.124 0.000 2.585 130 V HA 0.212 4.332 4.120 0.002 0.000 0.296 130 V C -1.900 174.140 176.094 -0.090 0.000 1.035 130 V CA -0.655 61.540 62.300 -0.174 0.000 1.084 130 V CB 0.369 32.081 31.823 -0.184 0.000 0.953 130 V HN 0.928 nan 8.190 nan 0.000 0.483 131 P HA 0.334 nan 4.420 nan 0.000 0.264 131 P C 0.305 177.580 177.300 -0.042 0.000 1.183 131 P CA 0.705 63.761 63.100 -0.073 0.000 0.763 131 P CB 0.520 32.160 31.700 -0.101 0.000 0.807 132 G N 0.850 109.649 108.800 -0.001 0.000 2.427 132 G HA2 0.433 4.394 3.960 0.002 0.000 0.306 132 G HA3 0.433 4.394 3.960 0.002 0.000 0.306 132 G C -0.925 174.000 174.900 0.042 0.000 1.280 132 G CA -0.412 44.705 45.100 0.029 0.000 0.837 132 G HN 0.525 nan 8.290 nan 0.000 0.482 133 S N -0.809 114.936 115.700 0.075 0.000 2.603 133 S HA 0.445 4.916 4.470 0.002 0.000 0.268 133 S C -0.401 174.240 174.600 0.068 0.000 1.317 133 S CA -0.081 58.162 58.200 0.072 0.000 1.012 133 S CB 1.725 64.986 63.200 0.101 0.000 0.926 133 S HN 0.579 nan 8.310 nan 0.000 0.539 134 D N 0.949 121.377 120.400 0.046 0.000 2.483 134 D HA 0.494 5.135 4.640 0.002 0.000 0.220 134 D C 0.992 177.312 176.300 0.034 0.000 1.173 134 D CA 1.336 55.354 54.000 0.031 0.000 0.964 134 D CB -0.573 40.239 40.800 0.019 0.000 1.046 134 D HN 1.012 nan 8.370 nan 0.000 0.517 135 G N 2.203 111.020 108.800 0.029 0.000 2.527 135 G HA2 -0.211 3.750 3.960 0.002 0.000 0.227 135 G HA3 -0.211 3.750 3.960 0.002 0.000 0.227 135 G C -0.416 174.534 174.900 0.085 0.000 1.291 135 G CA -0.312 44.802 45.100 0.024 0.000 0.904 135 G HN 0.507 nan 8.290 nan 0.000 0.577 136 L N 0.210 121.483 121.223 0.083 0.000 2.418 136 L HA 0.579 4.920 4.340 0.002 0.000 0.265 136 L C 0.983 177.928 176.870 0.125 0.000 1.143 136 L CA -0.451 54.462 54.840 0.122 0.000 0.809 136 L CB 1.060 43.178 42.059 0.098 0.000 1.124 136 L HN 0.559 nan 8.230 nan 0.000 0.456 137 M N 2.075 121.773 119.600 0.163 0.000 2.188 137 M HA 0.185 4.666 4.480 0.002 0.000 0.357 137 M C 0.928 177.364 176.300 0.226 0.000 1.204 137 M CA -0.308 55.107 55.300 0.191 0.000 1.095 137 M CB 1.456 34.221 32.600 0.274 0.000 1.604 137 M HN 0.489 nan 8.290 nan 0.000 0.464 138 K N 0.025 120.523 120.400 0.163 0.000 2.243 138 K HA 0.151 4.472 4.320 0.002 0.000 0.201 138 K C -0.413 176.296 176.600 0.181 0.000 1.051 138 K CA 0.740 57.120 56.287 0.156 0.000 0.970 138 K CB 0.385 32.938 32.500 0.088 0.000 0.755 138 K HN 0.463 nan 8.250 nan 0.000 0.465 139 D N 0.067 120.519 120.400 0.087 0.000 2.601 139 D HA 0.084 4.725 4.640 0.002 0.000 0.230 139 D C 1.114 177.091 176.300 -0.538 0.000 1.106 139 D CA -0.598 53.315 54.000 -0.145 0.000 0.873 139 D CB 2.422 43.159 40.800 -0.105 0.000 1.515 139 D HN -0.108 nan 8.370 nan 0.000 0.468 140 V N 0.092 119.376 119.914 -1.050 0.000 2.380 140 V HA -0.231 3.890 4.120 0.002 0.000 0.251 140 V C 2.015 177.889 176.094 -0.366 0.000 1.063 140 V CA 1.721 63.453 62.300 -0.947 0.000 1.055 140 V CB -0.906 30.517 31.823 -0.666 0.000 0.657 140 V HN 0.421 nan 8.190 nan 0.000 0.455 141 S N 1.276 116.828 115.700 -0.247 0.000 2.368 141 S HA -0.306 4.165 4.470 0.002 0.000 0.226 141 S C 1.974 176.527 174.600 -0.078 0.000 1.044 141 S CA 2.345 60.471 58.200 -0.122 0.000 1.062 141 S CB -0.453 62.695 63.200 -0.087 0.000 0.931 141 S HN 0.991 nan 8.310 nan 0.000 0.440 142 E N 1.073 121.234 120.200 -0.066 0.000 2.371 142 E HA 0.190 4.541 4.350 0.002 0.000 0.194 142 E C 1.934 178.534 176.600 0.001 0.000 1.012 142 E CA 0.704 57.094 56.400 -0.018 0.000 0.860 142 E CB -0.244 29.460 29.700 0.007 0.000 0.811 142 E HN 0.440 nan 8.360 nan 0.000 0.502 143 A N 2.222 125.035 122.820 -0.011 0.000 1.877 143 A HA -0.174 4.147 4.320 0.002 0.000 0.216 143 A C 2.109 179.707 177.584 0.022 0.000 1.186 143 A CA 1.603 53.669 52.037 0.049 0.000 0.620 143 A CB -0.335 18.728 19.000 0.104 0.000 0.822 143 A HN 0.151 nan 8.150 nan 0.000 0.443 144 K N -0.370 120.028 120.400 -0.003 0.000 2.057 144 K HA -0.159 4.162 4.320 0.002 0.000 0.207 144 K C 2.213 178.823 176.600 0.018 0.000 1.049 144 K CA 1.589 57.897 56.287 0.036 0.000 0.931 144 K CB -0.158 32.354 32.500 0.020 0.000 0.714 144 K HN 0.501 nan 8.250 nan 0.000 0.440 145 K N 1.341 121.740 120.400 -0.002 0.000 2.026 145 K HA -0.132 4.189 4.320 0.002 0.000 0.208 145 K C 2.061 178.649 176.600 -0.020 0.000 1.048 145 K CA 1.291 57.574 56.287 -0.006 0.000 0.929 145 K CB -0.082 32.415 32.500 -0.006 0.000 0.713 145 K HN 0.022 nan 8.250 nan 0.000 0.439 146 I N 0.901 121.458 120.570 -0.021 0.000 2.179 146 I HA -0.261 3.910 4.170 0.002 0.000 0.242 146 I C 2.439 178.499 176.117 -0.095 0.000 1.088 146 I CA 1.254 62.533 61.300 -0.035 0.000 1.357 146 I CB -0.325 37.672 38.000 -0.006 0.000 1.051 146 I HN 0.273 nan 8.210 nan 0.000 0.409 147 A N 1.467 124.200 122.820 -0.145 0.000 1.972 147 A HA -0.253 4.068 4.320 0.002 0.000 0.219 147 A C 2.331 179.646 177.584 -0.449 0.000 1.169 147 A CA 2.083 53.894 52.037 -0.377 0.000 0.635 147 A CB -0.606 18.112 19.000 -0.469 0.000 0.810 147 A HN 0.575 nan 8.150 nan 0.000 0.446 148 K N -0.668 119.618 120.400 -0.190 0.000 2.217 148 K HA -0.080 4.241 4.320 0.002 0.000 0.202 148 K C 1.858 178.420 176.600 -0.063 0.000 1.051 148 K CA 1.535 57.779 56.287 -0.071 0.000 0.952 148 K CB -0.126 32.392 32.500 0.029 0.000 0.736 148 K HN 0.188 nan 8.250 nan 0.000 0.453 149 K N 1.541 121.900 120.400 -0.068 0.000 2.031 149 K HA 0.056 4.377 4.320 0.002 0.000 0.205 149 K C 1.854 178.417 176.600 -0.062 0.000 1.049 149 K CA 1.247 57.505 56.287 -0.048 0.000 0.939 149 K CB -0.114 32.365 32.500 -0.035 0.000 0.717 149 K HN 0.248 nan 8.250 nan 0.000 0.438 150 I N -0.399 120.113 120.570 -0.096 0.000 2.406 150 I HA 0.046 4.217 4.170 0.002 0.000 0.249 150 I C 0.602 176.658 176.117 -0.102 0.000 1.122 150 I CA 0.614 61.856 61.300 -0.096 0.000 1.431 150 I CB -0.224 37.710 38.000 -0.110 0.000 1.087 150 I HN 0.389 nan 8.210 nan 0.000 0.424 151 G N 0.252 108.957 108.800 -0.158 0.000 3.055 151 G HA2 -0.199 3.762 3.960 0.002 0.000 0.686 151 G HA3 -0.199 3.762 3.960 0.002 0.000 0.686 151 G C -0.751 174.068 174.900 -0.135 0.000 1.087 151 G CA -0.977 44.059 45.100 -0.106 0.000 0.779 151 G HN 0.054 nan 8.290 nan 0.000 0.599 152 Y N 2.267 122.586 120.300 0.032 0.000 2.397 152 Y HA 0.456 5.007 4.550 0.002 0.000 0.335 152 Y C -0.690 175.247 175.900 0.063 0.000 1.213 152 Y CA -0.649 57.479 58.100 0.046 0.000 1.391 152 Y CB 0.478 38.959 38.460 0.035 0.000 1.293 152 Y HN 0.545 nan 8.280 nan 0.000 0.557 153 P HA 0.268 nan 4.420 nan 0.000 0.278 153 P C -1.055 176.386 177.300 0.234 0.000 1.238 153 P CA -0.373 62.917 63.100 0.316 0.000 0.794 153 P CB 1.338 33.253 31.700 0.358 0.000 0.955 154 V N 0.400 120.429 119.914 0.191 0.000 3.019 154 V HA 0.666 4.787 4.120 0.002 0.000 0.317 154 V C -0.271 175.857 176.094 0.058 0.000 1.094 154 V CA -1.132 61.215 62.300 0.077 0.000 1.000 154 V CB 2.059 33.848 31.823 -0.057 0.000 1.060 154 V HN 0.543 nan 8.190 nan 0.000 0.443 155 I N 2.325 122.913 120.570 0.031 0.000 2.466 155 I HA 0.604 4.775 4.170 0.002 0.000 0.289 155 I C -1.227 174.828 176.117 -0.103 0.000 1.026 155 I CA -1.011 60.263 61.300 -0.044 0.000 1.078 155 I CB 1.639 39.669 38.000 0.050 0.000 1.249 155 I HN 0.809 nan 8.210 nan 0.000 0.429 156 I N 8.489 128.986 120.570 -0.122 0.000 2.331 156 I HA 0.392 4.563 4.170 0.002 0.000 0.292 156 I C -0.912 175.058 176.117 -0.246 0.000 0.998 156 I CA 0.143 61.342 61.300 -0.169 0.000 1.267 156 I CB 0.572 38.515 38.000 -0.096 0.000 1.386 156 I HN 0.472 nan 8.210 nan 0.000 0.476 157 K N 6.057 126.201 120.400 -0.426 0.000 2.422 157 K HA 0.749 5.070 4.320 0.002 0.000 0.251 157 K C -0.909 175.507 176.600 -0.307 0.000 0.933 157 K CA -0.960 55.067 56.287 -0.434 0.000 0.798 157 K CB 1.889 33.984 32.500 -0.675 0.000 1.238 157 K HN 0.624 nan 8.250 nan 0.000 0.428 158 A N 1.361 124.133 122.820 -0.080 0.000 2.492 158 A HA 0.049 4.370 4.320 0.002 0.000 0.254 158 A C 1.195 178.861 177.584 0.138 0.000 1.091 158 A CA 0.145 52.209 52.037 0.045 0.000 0.768 158 A CB 0.456 19.535 19.000 0.132 0.000 1.028 158 A HN 0.827 nan 8.150 nan 0.000 0.498 159 T N 1.952 116.627 114.554 0.203 0.000 2.904 159 T HA 0.001 4.352 4.350 0.002 0.000 0.267 159 T C 1.472 176.166 174.700 -0.009 0.000 1.059 159 T CA 1.818 64.023 62.100 0.176 0.000 1.137 159 T CB -0.255 68.676 68.868 0.106 0.000 0.879 159 T HN 0.896 nan 8.240 nan 0.000 0.467 160 A N 0.622 123.382 122.820 -0.099 0.000 2.359 160 A HA 0.567 4.888 4.320 0.002 0.000 0.240 160 A C 1.045 178.163 177.584 -0.776 0.000 1.306 160 A CA -0.006 51.865 52.037 -0.277 0.000 0.898 160 A CB -0.607 18.310 19.000 -0.137 0.000 0.956 160 A HN 0.508 nan 8.150 nan 0.000 0.497 161 G N -1.083 107.363 108.800 -0.590 0.000 2.448 161 G HA2 0.540 4.501 3.960 0.002 0.000 0.285 161 G HA3 0.540 4.501 3.960 0.002 0.000 0.285 161 G C 0.045 174.684 174.900 -0.436 0.000 1.176 161 G CA 0.151 44.800 45.100 -0.751 0.000 0.852 161 G HN 0.873 nan 8.290 nan 0.000 0.530 162 G N -1.886 106.756 108.800 -0.264 0.000 2.646 162 G HA2 0.578 4.538 3.960 0.002 0.000 0.291 162 G HA3 0.578 4.538 3.960 0.002 0.000 0.291 162 G C 0.488 175.453 174.900 0.110 0.000 1.445 162 G CA 0.248 45.330 45.100 -0.029 0.000 0.814 162 G HN 1.901 nan 8.290 nan 0.000 0.495 163 G N -1.159 107.680 108.800 0.065 0.000 2.258 163 G HA2 0.212 4.173 3.960 0.002 0.000 0.274 163 G HA3 0.212 4.173 3.960 0.002 0.000 0.274 163 G C 1.766 176.701 174.900 0.057 0.000 1.021 163 G CA 1.519 46.651 45.100 0.054 0.000 0.798 163 G HN 2.751 nan 8.290 nan 0.000 0.507 164 G N -1.609 107.226 108.800 0.060 0.000 2.184 164 G HA2 -0.304 3.657 3.960 0.002 0.000 0.264 164 G HA3 -0.304 3.657 3.960 0.002 0.000 0.264 164 G C 0.384 175.326 174.900 0.071 0.000 0.975 164 G CA 1.248 46.379 45.100 0.052 0.000 0.642 164 G HN 1.048 nan 8.290 nan 0.000 0.536 165 K N 0.047 120.527 120.400 0.133 0.000 2.205 165 K HA 0.523 4.844 4.320 0.002 0.000 0.279 165 K C 1.046 177.775 176.600 0.215 0.000 1.027 165 K CA 0.339 56.713 56.287 0.146 0.000 0.932 165 K CB 1.314 33.900 32.500 0.143 0.000 1.032 165 K HN 1.293 nan 8.250 nan 0.000 0.466 166 G N 2.833 111.698 108.800 0.110 0.000 2.255 166 G HA2 -0.195 3.766 3.960 0.002 0.000 0.239 166 G HA3 -0.195 3.766 3.960 0.002 0.000 0.239 166 G C -0.305 174.609 174.900 0.023 0.000 1.083 166 G CA -0.596 44.562 45.100 0.097 0.000 0.826 166 G HN 0.502 nan 8.290 nan 0.000 0.493 167 I N -0.431 120.135 120.570 -0.008 0.000 2.499 167 I HA 0.626 4.797 4.170 0.002 0.000 0.288 167 I C 0.135 176.213 176.117 -0.065 0.000 1.048 167 I CA -0.873 60.398 61.300 -0.047 0.000 1.062 167 I CB 2.199 40.187 38.000 -0.021 0.000 1.238 167 I HN 0.068 nan 8.210 nan 0.000 0.426 168 R N 4.424 124.866 120.500 -0.096 0.000 2.548 168 R HA 0.533 4.874 4.340 0.002 0.000 0.280 168 R C -1.291 174.916 176.300 -0.156 0.000 1.061 168 R CA -0.798 55.237 56.100 -0.109 0.000 0.915 168 R CB 3.066 33.320 30.300 -0.076 0.000 1.210 168 R HN 0.316 nan 8.270 nan 0.000 0.442 169 V N 1.985 121.752 119.914 -0.245 0.000 2.686 169 V HA 0.487 4.607 4.120 0.002 0.000 0.295 169 V C 0.270 176.263 176.094 -0.168 0.000 1.055 169 V CA -0.328 61.758 62.300 -0.356 0.000 1.050 169 V CB 1.390 32.797 31.823 -0.693 0.000 0.984 169 V HN 0.877 nan 8.190 nan 0.000 0.482 170 A N 4.671 127.447 122.820 -0.073 0.000 2.335 170 A HA 0.633 4.954 4.320 0.002 0.000 0.304 170 A C 0.527 178.172 177.584 0.101 0.000 1.118 170 A CA -0.691 51.363 52.037 0.028 0.000 0.757 170 A CB 1.028 20.102 19.000 0.123 0.000 1.188 170 A HN 0.847 nan 8.150 nan 0.000 0.460 171 R N 0.807 121.308 120.500 0.003 0.000 2.312 171 R HA 0.159 4.499 4.340 0.002 0.000 0.205 171 R C -0.588 175.573 176.300 -0.232 0.000 0.904 171 R CA 0.808 56.909 56.100 0.002 0.000 1.052 171 R CB 0.309 30.609 30.300 -0.001 0.000 1.014 171 R HN 0.903 nan 8.270 nan 0.000 0.503 172 D N -1.817 118.338 120.400 -0.409 0.000 2.677 172 D HA -0.001 4.640 4.640 0.002 0.000 0.298 172 D C 0.193 176.107 176.300 -0.643 0.000 1.250 172 D CA -0.837 52.710 54.000 -0.754 0.000 0.888 172 D CB 0.475 41.052 40.800 -0.371 0.000 1.397 172 D HN -0.205 nan 8.370 nan 0.000 0.461 173 E N -0.374 119.523 120.200 -0.504 0.000 2.106 173 E HA -0.211 4.140 4.350 0.002 0.000 0.192 173 E C 1.588 178.148 176.600 -0.068 0.000 0.984 173 E CA 1.078 57.387 56.400 -0.151 0.000 0.806 173 E CB 0.128 29.794 29.700 -0.056 0.000 0.750 173 E HN 0.431 nan 8.360 nan 0.000 0.458 174 K N 0.598 120.943 120.400 -0.092 0.000 2.097 174 K HA -0.174 4.147 4.320 0.002 0.000 0.205 174 K C 1.855 178.436 176.600 -0.032 0.000 1.050 174 K CA 1.508 57.765 56.287 -0.051 0.000 0.938 174 K CB 0.081 32.549 32.500 -0.054 0.000 0.718 174 K HN 0.116 nan 8.250 nan 0.000 0.442 175 E N 0.442 120.611 120.200 -0.051 0.000 2.072 175 E HA -0.194 4.157 4.350 0.002 0.000 0.191 175 E C 1.980 178.595 176.600 0.025 0.000 0.985 175 E CA 0.987 57.373 56.400 -0.023 0.000 0.801 175 E CB -0.095 29.578 29.700 -0.045 0.000 0.750 175 E HN 0.208 nan 8.360 nan 0.000 0.452 176 L N 1.701 122.959 121.223 0.058 0.000 2.046 176 L HA -0.179 4.162 4.340 0.002 0.000 0.208 176 L C 2.187 179.135 176.870 0.131 0.000 1.077 176 L CA 1.903 56.825 54.840 0.136 0.000 0.747 176 L CB -0.415 41.784 42.059 0.234 0.000 0.896 176 L HN 0.050 nan 8.230 nan 0.000 0.432 177 E N -1.048 119.194 120.200 0.070 0.000 2.051 177 E HA -0.236 4.115 4.350 0.002 0.000 0.192 177 E C 2.052 178.699 176.600 0.078 0.000 0.991 177 E CA 2.050 58.476 56.400 0.043 0.000 0.799 177 E CB -0.168 29.534 29.700 0.002 0.000 0.748 177 E HN 0.714 nan 8.360 nan 0.000 0.449 178 T N -2.469 112.118 114.554 0.055 0.000 2.777 178 T HA -0.032 4.319 4.350 0.002 0.000 0.266 178 T C 1.999 176.742 174.700 0.071 0.000 1.040 178 T CA 1.037 63.168 62.100 0.051 0.000 1.141 178 T CB -0.693 68.187 68.868 0.020 0.000 0.868 178 T HN 0.220 nan 8.240 nan 0.000 0.444 179 G N -0.276 108.567 108.800 0.072 0.000 2.471 179 G HA2 0.006 3.967 3.960 0.002 0.000 0.219 179 G HA3 0.006 3.967 3.960 0.002 0.000 0.219 179 G C 1.193 176.144 174.900 0.085 0.000 1.125 179 G CA 0.299 45.432 45.100 0.055 0.000 0.775 179 G HN 0.518 nan 8.290 nan 0.000 0.548 180 F N 0.966 120.914 119.950 -0.002 0.000 2.084 180 F HA 0.099 4.627 4.527 0.002 0.000 0.296 180 F C 2.703 178.505 175.800 0.004 0.000 1.111 180 F CA 1.200 59.201 58.000 0.003 0.000 1.224 180 F CB 0.164 39.171 39.000 0.011 0.000 0.991 180 F HN 0.033 nan 8.300 nan 0.000 0.471 181 R N 0.453 121.137 120.500 0.305 0.000 2.092 181 R HA -0.076 4.265 4.340 0.002 0.000 0.231 181 R C 2.174 178.503 176.300 0.048 0.000 1.119 181 R CA 1.626 57.840 56.100 0.190 0.000 0.970 181 R CB -0.703 29.698 30.300 0.168 0.000 0.864 181 R HN 0.366 nan 8.270 nan 0.000 0.440 182 M N -0.846 118.772 119.600 0.030 0.000 2.086 182 M HA -0.154 4.327 4.480 0.002 0.000 0.261 182 M C 1.747 178.022 176.300 -0.041 0.000 1.067 182 M CA 2.299 57.595 55.300 -0.007 0.000 1.116 182 M CB -0.357 32.239 32.600 -0.006 0.000 1.348 182 M HN 0.078 nan 8.290 nan 0.000 0.407 183 T N -0.561 113.948 114.554 -0.074 0.000 2.896 183 T HA -0.135 4.216 4.350 0.002 0.000 0.263 183 T C 1.590 176.220 174.700 -0.117 0.000 1.050 183 T CA 1.364 63.406 62.100 -0.098 0.000 1.140 183 T CB -0.227 68.562 68.868 -0.131 0.000 0.877 183 T HN 0.483 nan 8.240 nan 0.000 0.457 184 E N 1.293 121.382 120.200 -0.185 0.000 2.051 184 E HA -0.232 4.119 4.350 0.002 0.000 0.192 184 E C 2.263 178.825 176.600 -0.063 0.000 0.991 184 E CA 1.231 57.536 56.400 -0.158 0.000 0.799 184 E CB -0.092 29.484 29.700 -0.207 0.000 0.748 184 E HN 0.490 nan 8.360 nan 0.000 0.449 185 Q N 0.358 120.131 119.800 -0.045 0.000 2.030 185 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 185 Q C 2.208 178.176 176.000 -0.054 0.000 0.986 185 Q CA 2.127 57.911 55.803 -0.032 0.000 0.843 185 Q CB -0.148 28.578 28.738 -0.020 0.000 0.904 185 Q HN 0.386 nan 8.270 nan 0.000 0.420 186 E N -0.387 119.774 120.200 -0.065 0.000 2.110 186 E HA -0.220 4.131 4.350 0.002 0.000 0.193 186 E C 1.749 178.254 176.600 -0.159 0.000 0.988 186 E CA 0.975 57.315 56.400 -0.100 0.000 0.804 186 E CB -0.064 29.588 29.700 -0.080 0.000 0.745 186 E HN 0.379 nan 8.360 nan 0.000 0.458 187 A N 0.785 123.561 122.820 -0.073 0.000 1.872 187 A HA -0.215 4.106 4.320 0.002 0.000 0.214 187 A C 2.138 179.717 177.584 -0.008 0.000 1.187 187 A CA 1.560 53.611 52.037 0.024 0.000 0.614 187 A CB -0.621 18.487 19.000 0.180 0.000 0.826 187 A HN 0.330 nan 8.150 nan 0.000 0.442 188 Q N -0.021 119.775 119.800 -0.007 0.000 2.096 188 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 188 Q C 1.923 177.894 176.000 -0.049 0.000 0.982 188 Q CA 2.782 58.586 55.803 0.001 0.000 0.850 188 Q CB -0.923 27.815 28.738 0.001 0.000 0.901 188 Q HN 0.553 nan 8.270 nan 0.000 0.422 189 T N 0.133 114.625 114.554 -0.103 0.000 2.701 189 T HA -0.049 4.302 4.350 0.002 0.000 0.263 189 T C 1.756 176.333 174.700 -0.206 0.000 1.040 189 T CA 1.489 63.516 62.100 -0.122 0.000 1.147 189 T CB -0.667 68.132 68.868 -0.116 0.000 0.865 189 T HN 0.471 nan 8.240 nan 0.000 0.426 190 A N 0.306 122.874 122.820 -0.421 0.000 1.929 190 A HA 0.156 4.477 4.320 0.002 0.000 0.216 190 A C 1.637 178.837 177.584 -0.639 0.000 1.176 190 A CA 1.072 52.677 52.037 -0.720 0.000 0.628 190 A CB -0.534 17.669 19.000 -1.328 0.000 0.816 190 A HN 0.599 nan 8.150 nan 0.000 0.444 191 F N -2.319 117.639 119.950 0.014 0.000 2.831 191 F HA 0.389 4.917 4.527 0.001 0.000 0.334 191 F C 1.573 177.386 175.800 0.021 0.000 1.071 191 F CA 0.230 58.243 58.000 0.021 0.000 1.172 191 F CB 0.475 39.488 39.000 0.023 0.000 1.054 191 F HN 0.292 nan 8.300 nan 0.000 0.572 192 G N 2.145 111.018 108.800 0.122 0.000 2.221 192 G HA2 -0.315 3.646 3.960 0.002 0.000 0.265 192 G HA3 -0.315 3.646 3.960 0.002 0.000 0.265 192 G C -0.453 174.511 174.900 0.107 0.000 1.041 192 G CA 0.361 45.515 45.100 0.089 0.000 0.807 192 G HN 0.413 nan 8.290 nan 0.000 0.502 193 N N -0.777 118.009 118.700 0.143 0.000 2.752 193 N HA 0.416 5.157 4.740 0.002 0.000 0.268 193 N C 0.771 176.360 175.510 0.131 0.000 1.190 193 N CA 0.373 53.497 53.050 0.124 0.000 0.897 193 N CB 0.654 39.215 38.487 0.122 0.000 1.515 193 N HN 0.410 nan 8.380 nan 0.000 0.567 194 G N 0.731 109.576 108.800 0.076 0.000 3.233 194 G HA2 0.194 4.155 3.960 0.002 0.000 0.227 194 G HA3 0.194 4.155 3.960 0.002 0.000 0.227 194 G C 0.657 175.565 174.900 0.014 0.000 1.175 194 G CA -0.025 45.099 45.100 0.040 0.000 0.781 194 G HN 0.544 nan 8.290 nan 0.000 0.542 195 G N 0.463 109.291 108.800 0.046 0.000 2.313 195 G HA2 0.433 4.394 3.960 0.002 0.000 0.250 195 G HA3 0.433 4.394 3.960 0.002 0.000 0.250 195 G C -0.318 174.610 174.900 0.047 0.000 1.281 195 G CA -0.113 45.016 45.100 0.048 0.000 0.917 195 G HN 0.285 nan 8.290 nan 0.000 0.501 196 L N 2.138 123.367 121.223 0.010 0.000 2.346 196 L HA 0.580 4.921 4.340 0.002 0.000 0.274 196 L C -0.340 176.601 176.870 0.118 0.000 1.007 196 L CA -1.298 53.533 54.840 -0.015 0.000 0.818 196 L CB 2.013 43.931 42.059 -0.235 0.000 1.284 196 L HN 0.734 nan 8.230 nan 0.000 0.424 197 Y N 0.842 121.133 120.300 -0.015 0.000 2.630 197 Y HA 0.836 5.387 4.550 0.001 0.000 0.337 197 Y C -0.651 175.256 175.900 0.012 0.000 1.051 197 Y CA -1.586 56.520 58.100 0.011 0.000 1.121 197 Y CB 1.727 40.193 38.460 0.010 0.000 1.299 197 Y HN 0.554 nan 8.280 nan 0.000 0.498 198 M N 1.621 121.250 119.600 0.048 0.000 2.530 198 M HA 0.552 5.033 4.480 0.002 0.000 0.307 198 M C -1.857 174.453 176.300 0.016 0.000 1.161 198 M CA -0.183 55.093 55.300 -0.040 0.000 0.903 198 M CB 2.396 35.004 32.600 0.013 0.000 1.711 198 M HN 0.956 nan 8.290 nan 0.000 0.451 199 E N 1.718 121.898 120.200 -0.033 0.000 2.416 199 E HA 0.334 4.685 4.350 0.002 0.000 0.273 199 E C -1.706 174.884 176.600 -0.015 0.000 0.935 199 E CA -1.126 55.272 56.400 -0.004 0.000 0.784 199 E CB 2.338 32.041 29.700 0.005 0.000 1.301 199 E HN 0.510 nan 8.360 nan 0.000 0.454 200 K N 1.387 121.760 120.400 -0.044 0.000 2.447 200 K HA 0.032 4.352 4.320 0.002 0.000 0.281 200 K C -0.935 175.674 176.600 0.015 0.000 1.031 200 K CA 0.056 56.319 56.287 -0.040 0.000 1.019 200 K CB 0.091 32.523 32.500 -0.114 0.000 0.918 200 K HN 0.313 nan 8.250 nan 0.000 0.476 201 F N 7.398 127.313 119.950 -0.060 0.000 2.438 201 F HA 0.261 4.789 4.527 0.002 0.000 0.360 201 F C -0.430 175.364 175.800 -0.010 0.000 1.118 201 F CA -1.062 56.921 58.000 -0.028 0.000 1.164 201 F CB 0.142 39.154 39.000 0.020 0.000 1.131 201 F HN 0.323 nan 8.300 nan 0.000 0.527 202 I N 6.765 127.026 120.570 -0.514 0.000 2.441 202 I HA 0.100 4.271 4.170 0.002 0.000 0.287 202 I C 0.927 176.750 176.117 -0.490 0.000 1.049 202 I CA 0.128 61.175 61.300 -0.421 0.000 1.381 202 I CB 1.054 38.831 38.000 -0.371 0.000 1.409 202 I HN 0.700 nan 8.210 nan 0.000 0.523 203 E N 3.322 123.382 120.200 -0.233 0.000 2.330 203 E HA 0.011 4.362 4.350 0.002 0.000 0.200 203 E C 0.187 176.792 176.600 0.008 0.000 0.922 203 E CA 0.279 56.577 56.400 -0.171 0.000 0.935 203 E CB 0.391 30.047 29.700 -0.074 0.000 0.917 203 E HN 0.475 nan 8.360 nan 0.000 0.491 204 N N 0.765 119.511 118.700 0.076 0.000 2.746 204 N HA 0.182 4.923 4.740 0.002 0.000 0.250 204 N C -1.524 174.081 175.510 0.158 0.000 1.146 204 N CA -0.527 52.566 53.050 0.072 0.000 0.828 204 N CB 0.163 38.679 38.487 0.048 0.000 1.158 204 N HN -0.001 nan 8.380 nan 0.000 0.519 205 F N -0.370 119.594 119.950 0.023 0.000 2.664 205 F HA 0.668 5.196 4.527 0.002 0.000 0.317 205 F C -0.860 175.017 175.800 0.129 0.000 1.108 205 F CA -1.141 56.895 58.000 0.059 0.000 0.957 205 F CB 1.340 40.368 39.000 0.046 0.000 1.365 205 F HN -0.100 nan 8.300 nan 0.000 0.475 206 R N 0.434 121.131 120.500 0.328 0.000 2.589 206 R HA 0.262 4.603 4.340 0.002 0.000 0.293 206 R C -1.525 175.069 176.300 0.491 0.000 0.963 206 R CA -1.128 55.120 56.100 0.247 0.000 0.905 206 R CB 1.462 31.886 30.300 0.206 0.000 1.144 206 R HN 0.889 nan 8.270 nan 0.000 0.459 207 H N 3.636 122.883 119.070 0.295 0.000 3.004 207 H HA 0.181 4.738 4.556 0.002 0.000 0.267 207 H C -0.556 174.895 175.328 0.205 0.000 1.165 207 H CA -0.280 55.971 56.048 0.339 0.000 1.450 207 H CB 0.286 30.210 29.762 0.269 0.000 1.488 207 H HN 0.212 nan 8.280 nan 0.000 0.478 208 I N 5.872 126.543 120.570 0.169 0.000 2.362 208 I HA 0.185 4.356 4.170 0.002 0.000 0.289 208 I C -0.073 176.117 176.117 0.123 0.000 0.994 208 I CA -0.696 60.680 61.300 0.125 0.000 1.158 208 I CB 1.169 39.177 38.000 0.013 0.000 1.315 208 I HN 0.745 nan 8.210 nan 0.000 0.451 209 E N 6.933 127.218 120.200 0.142 0.000 2.288 209 E HA 0.638 4.989 4.350 0.002 0.000 0.268 209 E C -1.540 175.119 176.600 0.099 0.000 0.885 209 E CA -0.809 55.662 56.400 0.119 0.000 0.767 209 E CB 2.947 32.731 29.700 0.141 0.000 1.220 209 E HN 0.273 nan 8.360 nan 0.000 0.427 210 I N 2.434 123.065 120.570 0.101 0.000 2.362 210 I HA 0.148 4.319 4.170 0.002 0.000 0.289 210 I C -0.169 175.984 176.117 0.059 0.000 0.994 210 I CA -0.793 60.550 61.300 0.072 0.000 1.158 210 I CB 1.284 39.332 38.000 0.080 0.000 1.315 210 I HN 0.718 nan 8.210 nan 0.000 0.451 211 Q N 6.625 126.466 119.800 0.068 0.000 2.286 211 Q HA 0.259 4.600 4.340 0.002 0.000 0.267 211 Q C -0.611 175.448 176.000 0.097 0.000 1.028 211 Q CA 0.146 55.992 55.803 0.073 0.000 0.901 211 Q CB 0.550 29.331 28.738 0.071 0.000 1.183 211 Q HN 0.565 nan 8.270 nan 0.000 0.392 212 I N 2.901 123.513 120.570 0.071 0.000 2.750 212 I HA 0.773 4.944 4.170 0.002 0.000 0.308 212 I C -1.531 174.653 176.117 0.111 0.000 1.016 212 I CA -1.132 60.222 61.300 0.091 0.000 1.098 212 I CB 1.725 39.753 38.000 0.047 0.000 1.279 212 I HN 0.463 nan 8.210 nan 0.000 0.454 213 V N 5.120 125.114 119.914 0.133 0.000 2.612 213 V HA 0.823 4.944 4.120 0.002 0.000 0.301 213 V C -0.171 176.017 176.094 0.156 0.000 1.059 213 V CA 0.061 62.454 62.300 0.155 0.000 0.886 213 V CB 1.463 33.362 31.823 0.128 0.000 1.007 213 V HN 1.190 nan 8.190 nan 0.000 0.426 214 G N 4.180 113.090 108.800 0.183 0.000 2.417 214 G HA2 0.659 4.620 3.960 0.002 0.000 0.334 214 G HA3 0.659 4.620 3.960 0.002 0.000 0.334 214 G C -0.942 173.991 174.900 0.055 0.000 1.150 214 G CA -0.346 44.830 45.100 0.127 0.000 0.923 214 G HN 0.864 nan 8.290 nan 0.000 0.485 215 D N -1.578 118.843 120.400 0.034 0.000 2.529 215 D HA 0.306 4.947 4.640 0.002 0.000 0.273 215 D C 1.339 177.549 176.300 -0.151 0.000 1.197 215 D CA -0.132 53.847 54.000 -0.035 0.000 1.070 215 D CB 0.924 41.757 40.800 0.055 0.000 1.134 215 D HN 0.307 nan 8.370 nan 0.000 0.590 216 S N -1.877 113.585 115.700 -0.395 0.000 2.650 216 S HA -0.018 4.453 4.470 0.002 0.000 0.219 216 S C 0.142 174.413 174.600 -0.549 0.000 0.960 216 S CA -0.055 57.834 58.200 -0.518 0.000 0.925 216 S CB -0.715 62.088 63.200 -0.661 0.000 0.775 216 S HN 0.485 nan 8.310 nan 0.000 0.525 217 Y N 0.858 121.152 120.300 -0.009 0.000 2.660 217 Y HA 0.513 5.064 4.550 0.001 0.000 0.254 217 Y C 1.652 177.552 175.900 0.001 0.000 1.176 217 Y CA -1.028 57.068 58.100 -0.007 0.000 1.195 217 Y CB 0.182 38.638 38.460 -0.007 0.000 1.190 217 Y HN 0.307 nan 8.280 nan 0.000 0.535 218 G N 0.339 109.192 108.800 0.088 0.000 2.159 218 G HA2 -0.282 3.679 3.960 0.002 0.000 0.256 218 G HA3 -0.282 3.679 3.960 0.002 0.000 0.256 218 G C -0.094 174.854 174.900 0.080 0.000 0.977 218 G CA -0.164 44.978 45.100 0.070 0.000 0.652 218 G HN 0.304 nan 8.290 nan 0.000 0.531 219 N N 0.202 118.962 118.700 0.099 0.000 2.444 219 N HA 0.502 5.243 4.740 0.002 0.000 0.271 219 N C -0.370 175.194 175.510 0.091 0.000 1.069 219 N CA 0.021 53.126 53.050 0.091 0.000 0.965 219 N CB 2.198 40.745 38.487 0.101 0.000 1.092 219 N HN 0.119 nan 8.380 nan 0.000 0.476 220 V N 3.759 123.726 119.914 0.088 0.000 2.588 220 V HA 0.549 4.670 4.120 0.002 0.000 0.304 220 V C 0.338 176.486 176.094 0.091 0.000 1.042 220 V CA -0.836 61.525 62.300 0.100 0.000 0.877 220 V CB 1.848 33.735 31.823 0.108 0.000 0.996 220 V HN 0.540 nan 8.190 nan 0.000 0.425 221 I N 1.743 122.368 120.570 0.091 0.000 3.108 221 I HA 0.756 4.927 4.170 0.002 0.000 0.312 221 I C -0.952 175.217 176.117 0.087 0.000 1.095 221 I CA -0.693 60.638 61.300 0.052 0.000 1.000 221 I CB 2.669 40.678 38.000 0.015 0.000 1.229 221 I HN 0.840 nan 8.210 nan 0.000 0.454 222 H N 2.715 121.802 119.070 0.029 0.000 2.747 222 H HA 0.523 5.080 4.556 0.002 0.000 0.371 222 H C -1.544 173.778 175.328 -0.009 0.000 1.161 222 H CA -1.013 55.044 56.048 0.015 0.000 1.167 222 H CB 2.613 32.381 29.762 0.011 0.000 1.732 222 H HN 0.553 nan 8.280 nan 0.000 0.544 223 L N 2.520 123.801 121.223 0.096 0.000 3.062 223 L HA 0.293 4.634 4.340 0.002 0.000 0.255 223 L C 1.283 178.194 176.870 0.069 0.000 1.274 223 L CA 0.858 55.700 54.840 0.005 0.000 1.047 223 L CB 0.296 42.343 42.059 -0.019 0.000 1.402 223 L HN 1.208 nan 8.230 nan 0.000 0.550 224 G N 0.353 109.303 108.800 0.250 0.000 2.645 224 G HA2 -0.186 3.775 3.960 0.002 0.000 0.239 224 G HA3 -0.186 3.775 3.960 0.002 0.000 0.239 224 G C -0.256 174.674 174.900 0.049 0.000 1.331 224 G CA -0.041 45.151 45.100 0.155 0.000 0.890 224 G HN 0.401 nan 8.290 nan 0.000 0.572 225 E N 0.446 120.636 120.200 -0.015 0.000 2.222 225 E HA 0.715 5.066 4.350 0.002 0.000 0.267 225 E C -0.189 176.397 176.600 -0.024 0.000 0.963 225 E CA -0.812 55.571 56.400 -0.029 0.000 0.837 225 E CB 1.484 31.135 29.700 -0.081 0.000 1.183 225 E HN 0.703 nan 8.360 nan 0.000 0.403 226 R N 0.715 121.218 120.500 0.006 0.000 2.562 226 R HA 0.298 4.639 4.340 0.002 0.000 0.298 226 R C -0.936 175.393 176.300 0.049 0.000 0.961 226 R CA -0.798 55.305 56.100 0.006 0.000 0.881 226 R CB 1.403 31.712 30.300 0.016 0.000 1.159 226 R HN 0.518 nan 8.270 nan 0.000 0.450 227 D N 2.146 122.567 120.400 0.034 0.000 2.373 227 D HA 0.176 4.817 4.640 0.002 0.000 0.227 227 D C -0.554 175.810 176.300 0.106 0.000 1.091 227 D CA -0.338 53.711 54.000 0.082 0.000 0.840 227 D CB 1.015 41.842 40.800 0.043 0.000 1.060 227 D HN 0.525 nan 8.370 nan 0.000 0.502 228 C N 3.483 122.869 119.300 0.143 0.000 2.513 228 C HA 0.199 4.659 4.460 0.002 0.000 0.281 228 C C 1.876 176.902 174.990 0.061 0.000 1.501 228 C CA -0.430 58.606 59.018 0.030 0.000 1.749 228 C CB -0.951 26.680 27.740 -0.181 0.000 2.955 228 C HN 0.598 nan 8.230 nan 0.000 0.532 229 T N 1.006 115.672 114.554 0.187 0.000 2.857 229 T HA 0.046 4.397 4.350 0.002 0.000 0.266 229 T C 0.983 175.803 174.700 0.200 0.000 1.048 229 T CA 0.934 63.164 62.100 0.217 0.000 1.139 229 T CB -0.022 69.020 68.868 0.289 0.000 0.874 229 T HN 0.344 nan 8.240 nan 0.000 0.455 230 I N 3.258 123.959 120.570 0.219 0.000 2.574 230 I HA 0.176 4.347 4.170 0.002 0.000 0.291 230 I C 0.193 176.379 176.117 0.114 0.000 1.131 230 I CA 0.691 62.100 61.300 0.181 0.000 1.352 230 I CB -0.900 37.218 38.000 0.197 0.000 1.431 230 I HN 0.317 nan 8.210 nan 0.000 0.543 231 Q N 5.354 125.201 119.800 0.080 0.000 2.347 231 Q HA 0.480 4.821 4.340 0.002 0.000 0.271 231 Q C -0.528 175.442 176.000 -0.050 0.000 1.064 231 Q CA -0.864 54.939 55.803 0.001 0.000 0.800 231 Q CB 3.307 32.050 28.738 0.009 0.000 1.304 231 Q HN 0.474 nan 8.270 nan 0.000 0.438 232 R N 1.895 122.308 120.500 -0.146 0.000 2.310 232 R HA 0.364 4.705 4.340 0.002 0.000 0.324 232 R C -0.709 175.488 176.300 -0.173 0.000 0.955 232 R CA -0.180 55.780 56.100 -0.232 0.000 0.830 232 R CB 0.498 30.502 30.300 -0.493 0.000 1.154 232 R HN 0.675 nan 8.270 nan 0.000 0.458 233 R N 5.205 125.638 120.500 -0.113 0.000 3.336 233 R HA -0.258 4.083 4.340 0.002 0.000 0.260 233 R C 0.359 176.637 176.300 -0.038 0.000 1.032 233 R CA 0.980 57.036 56.100 -0.072 0.000 0.693 233 R CB -1.464 28.775 30.300 -0.101 0.000 1.134 233 R HN 0.988 nan 8.270 nan 0.000 0.433 234 M N -4.690 114.908 119.600 -0.004 0.000 2.875 234 M HA -0.331 4.150 4.480 0.002 0.000 0.171 234 M C 0.076 176.364 176.300 -0.019 0.000 0.662 234 M CA 1.845 57.159 55.300 0.024 0.000 0.654 234 M CB -0.853 31.769 32.600 0.036 0.000 2.370 234 M HN 0.322 nan 8.290 nan 0.000 0.271 235 Q N 2.401 122.167 119.800 -0.057 0.000 2.332 235 Q HA 0.362 4.703 4.340 0.002 0.000 0.263 235 Q C -0.374 175.571 176.000 -0.092 0.000 0.979 235 Q CA 0.703 56.459 55.803 -0.079 0.000 0.885 235 Q CB 0.831 29.514 28.738 -0.092 0.000 1.218 235 Q HN 0.148 nan 8.270 nan 0.000 0.405 236 K N 2.482 122.825 120.400 -0.094 0.000 2.298 236 K HA 0.204 4.525 4.320 0.002 0.000 0.280 236 K C 0.278 176.853 176.600 -0.043 0.000 1.032 236 K CA 0.002 56.239 56.287 -0.083 0.000 0.958 236 K CB 0.759 33.189 32.500 -0.116 0.000 0.978 236 K HN 0.539 nan 8.250 nan 0.000 0.472 237 L N 1.190 122.421 121.223 0.014 0.000 2.600 237 L HA 0.203 4.544 4.340 0.002 0.000 0.213 237 L C -0.245 176.752 176.870 0.211 0.000 1.045 237 L CA -0.066 54.846 54.840 0.120 0.000 0.863 237 L CB 0.867 43.000 42.059 0.123 0.000 1.189 237 L HN 0.268 nan 8.230 nan 0.000 0.484 238 V N 0.639 120.642 119.914 0.149 0.000 2.623 238 V HA 0.363 4.484 4.120 0.002 0.000 0.304 238 V C -1.286 174.821 176.094 0.022 0.000 1.054 238 V CA -0.621 61.724 62.300 0.074 0.000 0.882 238 V CB 1.974 33.895 31.823 0.163 0.000 1.002 238 V HN 0.105 nan 8.190 nan 0.000 0.424 239 E N 3.008 123.164 120.200 -0.073 0.000 2.238 239 E HA 0.751 5.102 4.350 0.002 0.000 0.267 239 E C -0.970 175.583 176.600 -0.079 0.000 0.887 239 E CA -0.774 55.596 56.400 -0.050 0.000 0.769 239 E CB 2.223 31.880 29.700 -0.071 0.000 1.187 239 E HN 0.846 nan 8.360 nan 0.000 0.416 240 E N 0.498 120.678 120.200 -0.033 0.000 2.383 240 E HA 0.839 5.190 4.350 0.002 0.000 0.275 240 E C -1.408 175.099 176.600 -0.156 0.000 0.918 240 E CA -1.591 54.754 56.400 -0.090 0.000 0.764 240 E CB 2.010 31.739 29.700 0.049 0.000 1.252 240 E HN 0.406 nan 8.360 nan 0.000 0.449 241 A N 2.356 124.989 122.820 -0.310 0.000 2.393 241 A HA 0.705 5.026 4.320 0.002 0.000 0.306 241 A C -2.624 174.659 177.584 -0.502 0.000 1.050 241 A CA -1.708 50.156 52.037 -0.288 0.000 0.724 241 A CB 1.208 20.097 19.000 -0.185 0.000 1.248 241 A HN 0.481 nan 8.150 nan 0.000 0.424 242 P HA 0.139 nan 4.420 nan 0.000 0.286 242 P C 0.312 177.564 177.300 -0.080 0.000 1.293 242 P CA -0.215 62.809 63.100 -0.126 0.000 0.770 242 P CB 0.522 32.193 31.700 -0.048 0.000 1.206 243 S N -0.033 115.630 115.700 -0.062 0.000 2.531 243 S HA 0.162 4.633 4.470 0.002 0.000 0.279 243 S C -1.480 173.105 174.600 -0.026 0.000 1.305 243 S CA -1.122 57.046 58.200 -0.053 0.000 1.058 243 S CB -0.529 62.597 63.200 -0.124 0.000 0.899 243 S HN 0.179 nan 8.310 nan 0.000 0.493 244 P HA -0.030 nan 4.420 nan 0.000 0.219 244 P C 1.047 178.276 177.300 -0.118 0.000 1.146 244 P CA 1.363 64.421 63.100 -0.069 0.000 0.808 244 P CB -0.081 31.523 31.700 -0.159 0.000 0.779 245 I N -2.754 117.726 120.570 -0.149 0.000 3.956 245 I HA 0.229 4.400 4.170 0.002 0.000 0.333 245 I C 0.713 176.755 176.117 -0.126 0.000 1.302 245 I CA -0.007 61.211 61.300 -0.137 0.000 1.122 245 I CB -1.018 36.895 38.000 -0.146 0.000 1.013 245 I HN -0.142 nan 8.210 nan 0.000 0.405 246 L N 2.017 123.148 121.223 -0.154 0.000 2.307 246 L HA 0.661 5.002 4.340 0.002 0.000 0.284 246 L C -0.253 176.548 176.870 -0.115 0.000 1.023 246 L CA -0.781 53.946 54.840 -0.190 0.000 0.810 246 L CB 1.660 43.559 42.059 -0.267 0.000 1.231 246 L HN 0.563 nan 8.230 nan 0.000 0.423 247 D N 1.198 121.542 120.400 -0.092 0.000 2.388 247 D HA 0.116 4.756 4.640 0.002 0.000 0.254 247 D C 0.301 176.561 176.300 -0.066 0.000 1.111 247 D CA -0.352 53.612 54.000 -0.059 0.000 0.993 247 D CB 0.714 41.495 40.800 -0.033 0.000 1.118 247 D HN 0.456 nan 8.370 nan 0.000 0.502 248 D N -0.784 119.589 120.400 -0.044 0.000 2.264 248 D HA -0.140 4.501 4.640 0.002 0.000 0.208 248 D C 1.362 177.638 176.300 -0.040 0.000 0.966 248 D CA 0.917 54.894 54.000 -0.039 0.000 0.864 248 D CB 0.248 41.034 40.800 -0.022 0.000 0.933 248 D HN 0.563 nan 8.370 nan 0.000 0.499 249 E N 0.188 120.368 120.200 -0.034 0.000 2.107 249 E HA -0.078 4.273 4.350 0.002 0.000 0.191 249 E C 1.778 178.352 176.600 -0.043 0.000 0.982 249 E CA 1.182 57.567 56.400 -0.025 0.000 0.809 249 E CB -0.093 29.603 29.700 -0.008 0.000 0.756 249 E HN 0.052 nan 8.360 nan 0.000 0.459 250 T N 0.132 114.647 114.554 -0.065 0.000 2.896 250 T HA -0.057 4.294 4.350 0.002 0.000 0.263 250 T C 1.826 176.379 174.700 -0.245 0.000 1.050 250 T CA 1.050 63.081 62.100 -0.115 0.000 1.140 250 T CB -0.234 68.571 68.868 -0.105 0.000 0.877 250 T HN 0.171 nan 8.240 nan 0.000 0.457 251 R N 1.332 121.711 120.500 -0.203 0.000 2.083 251 R HA -0.088 4.253 4.340 0.002 0.000 0.237 251 R C 2.571 178.749 176.300 -0.203 0.000 1.137 251 R CA 1.571 57.545 56.100 -0.211 0.000 0.951 251 R CB -0.173 30.056 30.300 -0.118 0.000 0.851 251 R HN 0.272 nan 8.270 nan 0.000 0.434 252 R N 0.343 120.775 120.500 -0.113 0.000 2.075 252 R HA -0.144 4.197 4.340 0.002 0.000 0.232 252 R C 2.134 178.367 176.300 -0.111 0.000 1.126 252 R CA 1.928 57.994 56.100 -0.057 0.000 0.963 252 R CB -0.182 30.111 30.300 -0.011 0.000 0.858 252 R HN 0.378 nan 8.270 nan 0.000 0.435 253 E N -0.067 120.051 120.200 -0.136 0.000 2.107 253 E HA -0.165 4.186 4.350 0.002 0.000 0.191 253 E C 1.963 178.384 176.600 -0.298 0.000 0.982 253 E CA 1.183 57.522 56.400 -0.103 0.000 0.809 253 E CB 0.066 29.778 29.700 0.021 0.000 0.756 253 E HN 0.401 nan 8.360 nan 0.000 0.459 254 M N -0.475 118.735 119.600 -0.650 0.000 2.156 254 M HA -0.014 4.467 4.480 0.002 0.000 0.264 254 M C 2.345 178.275 176.300 -0.617 0.000 1.067 254 M CA 1.328 55.996 55.300 -1.054 0.000 1.131 254 M CB -0.162 31.699 32.600 -1.232 0.000 1.368 254 M HN 0.183 nan 8.290 nan 0.000 0.416 255 G N 0.632 109.059 108.800 -0.621 0.000 2.418 255 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 255 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 255 G C 1.245 175.851 174.900 -0.491 0.000 1.158 255 G CA 1.016 45.478 45.100 -1.062 0.000 0.771 255 G HN 0.359 nan 8.290 nan 0.000 0.545 256 N N 1.271 119.847 118.700 -0.206 0.000 2.166 256 N HA -0.045 4.696 4.740 0.002 0.000 0.186 256 N C 2.388 177.906 175.510 0.013 0.000 1.019 256 N CA 1.248 54.289 53.050 -0.014 0.000 0.856 256 N CB -0.498 37.996 38.487 0.012 0.000 0.993 256 N HN 0.331 nan 8.380 nan 0.000 0.426 257 A N 0.731 123.548 122.820 -0.006 0.000 1.898 257 A HA 0.090 4.411 4.320 0.002 0.000 0.216 257 A C 2.323 180.026 177.584 0.198 0.000 1.181 257 A CA 1.760 53.873 52.037 0.127 0.000 0.620 257 A CB -0.820 18.305 19.000 0.208 0.000 0.819 257 A HN 0.299 nan 8.150 nan 0.000 0.442 258 A N -0.571 122.363 122.820 0.191 0.000 1.902 258 A HA 0.016 4.337 4.320 0.002 0.000 0.217 258 A C 2.201 179.837 177.584 0.087 0.000 1.181 258 A CA 1.735 53.882 52.037 0.183 0.000 0.623 258 A CB -0.854 18.239 19.000 0.155 0.000 0.818 258 A HN 0.374 nan 8.150 nan 0.000 0.443 259 V N 0.012 119.977 119.914 0.086 0.000 2.427 259 V HA -0.237 3.884 4.120 0.002 0.000 0.248 259 V C 2.615 178.749 176.094 0.066 0.000 1.051 259 V CA 2.065 64.423 62.300 0.096 0.000 1.048 259 V CB -0.796 31.112 31.823 0.143 0.000 0.666 259 V HN 0.506 nan 8.190 nan 0.000 0.456 260 R N 0.001 120.537 120.500 0.060 0.000 2.096 260 R HA -0.125 4.216 4.340 0.002 0.000 0.235 260 R C 2.463 178.769 176.300 0.009 0.000 1.127 260 R CA 1.420 57.542 56.100 0.037 0.000 0.968 260 R CB -0.591 29.732 30.300 0.039 0.000 0.861 260 R HN 0.542 nan 8.270 nan 0.000 0.440 261 A N 1.439 124.260 122.820 0.003 0.000 1.851 261 A HA -0.186 4.135 4.320 0.002 0.000 0.216 261 A C 2.403 179.954 177.584 -0.055 0.000 1.195 261 A CA 1.967 53.963 52.037 -0.068 0.000 0.622 261 A CB -0.815 18.143 19.000 -0.070 0.000 0.831 261 A HN 0.408 nan 8.150 nan 0.000 0.444 262 A N 0.541 123.344 122.820 -0.028 0.000 1.933 262 A HA -0.173 4.148 4.320 0.002 0.000 0.218 262 A C 2.101 179.735 177.584 0.084 0.000 1.175 262 A CA 1.981 54.017 52.037 -0.002 0.000 0.628 262 A CB -0.469 18.530 19.000 -0.002 0.000 0.814 262 A HN 0.714 nan 8.150 nan 0.000 0.444 263 K N -0.746 119.689 120.400 0.059 0.000 2.365 263 K HA 0.308 4.629 4.320 0.002 0.000 0.197 263 K C 1.831 178.449 176.600 0.030 0.000 1.042 263 K CA 0.943 57.264 56.287 0.057 0.000 0.987 263 K CB -0.322 32.210 32.500 0.052 0.000 0.779 263 K HN 0.222 nan 8.250 nan 0.000 0.484 264 A N 1.685 124.510 122.820 0.008 0.000 2.024 264 A HA -0.041 4.280 4.320 0.002 0.000 0.220 264 A C 1.847 179.427 177.584 -0.007 0.000 1.164 264 A CA 1.314 53.343 52.037 -0.012 0.000 0.643 264 A CB -0.279 18.695 19.000 -0.043 0.000 0.806 264 A HN 0.154 nan 8.150 nan 0.000 0.451 265 V N 0.056 119.981 119.914 0.017 0.000 3.177 265 V HA 0.091 4.212 4.120 0.002 0.000 0.342 265 V C -0.068 176.059 176.094 0.055 0.000 1.379 265 V CA -0.031 62.290 62.300 0.035 0.000 1.191 265 V CB -1.223 30.642 31.823 0.069 0.000 1.167 265 V HN 0.624 nan 8.190 nan 0.000 0.471 266 N N 0.477 119.205 118.700 0.046 0.000 2.716 266 N HA -0.265 4.476 4.740 0.002 0.000 0.250 266 N C -0.314 175.224 175.510 0.046 0.000 1.033 266 N CA 0.714 53.782 53.050 0.030 0.000 0.727 266 N CB -1.248 37.228 38.487 -0.018 0.000 0.950 266 N HN 0.707 nan 8.380 nan 0.000 0.541 267 Y N 0.953 121.245 120.300 -0.014 0.000 2.442 267 Y HA 0.171 4.722 4.550 0.001 0.000 0.330 267 Y C 0.869 176.766 175.900 -0.005 0.000 1.129 267 Y CA 0.144 58.241 58.100 -0.004 0.000 1.365 267 Y CB 0.579 39.047 38.460 0.013 0.000 1.233 267 Y HN 0.175 nan 8.280 nan 0.000 0.529 268 E N 6.012 125.961 120.200 -0.419 0.000 2.227 268 E HA 0.280 4.631 4.350 0.002 0.000 0.268 268 E C -0.491 175.916 176.600 -0.322 0.000 0.907 268 E CA -0.559 55.686 56.400 -0.259 0.000 0.786 268 E CB 0.908 30.471 29.700 -0.229 0.000 1.191 268 E HN 0.931 nan 8.360 nan 0.000 0.411 269 N N 0.529 119.175 118.700 -0.091 0.000 4.095 269 N HA -0.231 4.510 4.740 0.002 0.000 0.258 269 N C -1.453 174.156 175.510 0.166 0.000 0.898 269 N CA 0.936 53.975 53.050 -0.019 0.000 0.984 269 N CB -1.079 37.345 38.487 -0.104 0.000 0.928 269 N HN 0.612 nan 8.380 nan 0.000 0.560 270 A N -0.055 122.867 122.820 0.171 0.000 2.309 270 A HA 0.698 5.019 4.320 0.002 0.000 0.298 270 A C 0.661 178.466 177.584 0.367 0.000 1.165 270 A CA 0.738 52.916 52.037 0.234 0.000 0.821 270 A CB 0.844 19.918 19.000 0.124 0.000 1.102 270 A HN 0.939 nan 8.150 nan 0.000 0.500 271 G N -0.221 108.719 108.800 0.232 0.000 2.708 271 G HA2 0.630 4.591 3.960 0.002 0.000 0.289 271 G HA3 0.630 4.591 3.960 0.002 0.000 0.289 271 G C -1.105 173.777 174.900 -0.030 0.000 1.416 271 G CA -0.412 44.707 45.100 0.032 0.000 0.829 271 G HN 0.733 nan 8.290 nan 0.000 0.480 272 T N 1.278 115.801 114.554 -0.051 0.000 2.879 272 T HA 0.434 4.785 4.350 0.002 0.000 0.290 272 T C -0.323 174.324 174.700 -0.088 0.000 0.993 272 T CA -0.352 61.728 62.100 -0.034 0.000 0.975 272 T CB 1.206 70.084 68.868 0.016 0.000 0.981 272 T HN 0.348 nan 8.240 nan 0.000 0.439 273 I N 3.275 123.782 120.570 -0.105 0.000 2.312 273 I HA 0.265 4.436 4.170 0.002 0.000 0.291 273 I C 0.713 176.615 176.117 -0.358 0.000 1.031 273 I CA -0.395 60.767 61.300 -0.232 0.000 1.293 273 I CB 0.589 38.447 38.000 -0.236 0.000 1.403 273 I HN 0.647 nan 8.210 nan 0.000 0.484 274 E N 5.888 125.815 120.200 -0.456 0.000 2.259 274 E HA 0.445 4.796 4.350 0.002 0.000 0.281 274 E C -1.317 174.888 176.600 -0.658 0.000 1.027 274 E CA -0.256 55.884 56.400 -0.434 0.000 0.838 274 E CB 1.171 30.684 29.700 -0.311 0.000 1.066 274 E HN 0.258 nan 8.360 nan 0.000 0.401 275 F N 1.936 121.751 119.950 -0.225 0.000 2.520 275 F HA 0.403 4.931 4.527 0.001 0.000 0.322 275 F C 0.164 175.895 175.800 -0.115 0.000 1.103 275 F CA -0.823 57.119 58.000 -0.096 0.000 0.926 275 F CB 1.100 40.109 39.000 0.015 0.000 1.154 275 F HN 0.284 nan 8.300 nan 0.000 0.453 276 I N 3.513 124.175 120.570 0.153 0.000 2.337 276 I HA 0.043 4.213 4.170 0.002 0.000 0.291 276 I C -0.978 175.338 176.117 0.331 0.000 1.046 276 I CA -0.469 60.863 61.300 0.053 0.000 1.324 276 I CB 0.434 38.252 38.000 -0.304 0.000 1.409 276 I HN 0.496 nan 8.210 nan 0.000 0.494 277 Y N 6.853 127.316 120.300 0.272 0.000 2.594 277 Y HA 0.172 4.723 4.550 0.002 0.000 0.342 277 Y C 0.270 176.328 175.900 0.262 0.000 1.010 277 Y CA -0.874 57.366 58.100 0.233 0.000 1.270 277 Y CB 0.193 38.746 38.460 0.155 0.000 1.125 277 Y HN 0.457 nan 8.280 nan 0.000 0.513 278 D N 5.954 126.318 120.400 -0.059 0.000 2.349 278 D HA -0.004 4.637 4.640 0.002 0.000 0.266 278 D C 0.902 177.089 176.300 -0.189 0.000 1.293 278 D CA 0.475 54.469 54.000 -0.010 0.000 0.926 278 D CB 0.728 41.586 40.800 0.096 0.000 1.090 278 D HN 0.795 nan 8.370 nan 0.000 0.502 279 L N 3.366 124.555 121.223 -0.056 0.000 2.456 279 L HA -0.089 4.252 4.340 0.002 0.000 0.224 279 L C 1.836 178.676 176.870 -0.052 0.000 1.148 279 L CA 0.513 55.314 54.840 -0.065 0.000 0.825 279 L CB -0.271 41.799 42.059 0.018 0.000 0.937 279 L HN 0.402 nan 8.230 nan 0.000 0.450 280 N N 0.247 118.927 118.700 -0.033 0.000 2.270 280 N HA -0.141 4.600 4.740 0.002 0.000 0.181 280 N C 0.500 175.989 175.510 -0.036 0.000 1.016 280 N CA 1.282 54.320 53.050 -0.019 0.000 0.870 280 N CB 0.187 38.674 38.487 -0.001 0.000 0.979 280 N HN 0.486 nan 8.380 nan 0.000 0.431 281 D N -1.939 118.422 120.400 -0.066 0.000 2.539 281 D HA 0.107 4.748 4.640 0.002 0.000 0.232 281 D C -0.771 175.449 176.300 -0.134 0.000 1.256 281 D CA -0.432 53.524 54.000 -0.074 0.000 0.810 281 D CB -0.684 40.089 40.800 -0.045 0.000 1.090 281 D HN -0.034 nan 8.370 nan 0.000 0.519 282 N N 0.613 119.167 118.700 -0.243 0.000 2.714 282 N HA -0.197 4.544 4.740 0.002 0.000 0.253 282 N C -1.171 174.143 175.510 -0.326 0.000 1.024 282 N CA 0.673 53.481 53.050 -0.402 0.000 0.726 282 N CB -0.656 37.766 38.487 -0.108 0.000 0.908 282 N HN 0.376 nan 8.380 nan 0.000 0.542 283 K N 0.646 120.812 120.400 -0.389 0.000 2.328 283 K HA 0.614 4.935 4.320 0.002 0.000 0.246 283 K C -0.415 175.947 176.600 -0.396 0.000 0.955 283 K CA -0.879 55.168 56.287 -0.399 0.000 0.817 283 K CB 1.383 33.602 32.500 -0.467 0.000 1.208 283 K HN 0.146 nan 8.250 nan 0.000 0.432 284 F N -0.656 119.049 119.950 -0.409 0.000 2.470 284 F HA 0.637 5.165 4.527 0.002 0.000 0.329 284 F C -0.960 174.555 175.800 -0.476 0.000 1.072 284 F CA -1.109 56.737 58.000 -0.257 0.000 0.989 284 F CB 0.668 39.578 39.000 -0.151 0.000 1.193 284 F HN 0.318 nan 8.300 nan 0.000 0.481 285 Y N 1.879 122.389 120.300 0.350 0.000 2.421 285 Y HA 0.351 4.902 4.550 0.002 0.000 0.339 285 Y C -0.676 175.511 175.900 0.478 0.000 0.996 285 Y CA -1.425 56.854 58.100 0.298 0.000 1.046 285 Y CB 1.596 40.107 38.460 0.086 0.000 1.226 285 Y HN 0.764 nan 8.280 nan 0.000 0.445 286 F N 4.842 125.071 119.950 0.465 0.000 2.602 286 F HA 0.053 4.581 4.527 0.002 0.000 0.385 286 F C 0.849 176.662 175.800 0.022 0.000 1.063 286 F CA 0.565 58.610 58.000 0.076 0.000 1.233 286 F CB 0.671 39.690 39.000 0.031 0.000 1.067 286 F HN 0.752 nan 8.300 nan 0.000 0.564 287 M N 3.784 122.915 119.600 -0.781 0.000 2.858 287 M HA 0.227 4.708 4.480 0.002 0.000 0.255 287 M C -0.772 175.027 176.300 -0.836 0.000 1.336 287 M CA 0.684 55.645 55.300 -0.564 0.000 1.220 287 M CB 0.302 32.685 32.600 -0.361 0.000 1.252 287 M HN 0.745 nan 8.290 nan 0.000 0.538 288 E N -0.140 119.324 120.200 -1.226 0.000 2.422 288 E HA 0.305 4.655 4.350 0.002 0.000 0.280 288 E C -1.362 174.858 176.600 -0.632 0.000 1.091 288 E CA -0.857 55.012 56.400 -0.884 0.000 0.849 288 E CB 1.320 30.848 29.700 -0.288 0.000 1.353 288 E HN 0.294 nan 8.360 nan 0.000 0.449 289 M N 1.860 121.400 119.600 -0.101 0.000 2.268 289 M HA 0.444 4.925 4.480 0.002 0.000 0.344 289 M C -1.545 174.747 176.300 -0.013 0.000 1.106 289 M CA -0.511 54.779 55.300 -0.016 0.000 1.010 289 M CB 1.027 33.674 32.600 0.079 0.000 1.649 289 M HN 0.594 nan 8.290 nan 0.000 0.443 290 N N 2.340 121.030 118.700 -0.016 0.000 2.406 290 N HA 0.173 4.914 4.740 0.002 0.000 0.251 290 N C -0.391 175.169 175.510 0.082 0.000 1.069 290 N CA -0.355 52.720 53.050 0.042 0.000 0.947 290 N CB 0.857 39.373 38.487 0.048 0.000 1.111 290 N HN 0.585 nan 8.380 nan 0.000 0.497 291 T N 1.029 115.678 114.554 0.158 0.000 3.843 291 T HA 0.228 4.579 4.350 0.002 0.000 0.227 291 T C 0.057 174.949 174.700 0.321 0.000 1.043 291 T CA -0.650 61.639 62.100 0.315 0.000 1.012 291 T CB -0.833 68.256 68.868 0.368 0.000 1.279 291 T HN 0.678 nan 8.240 nan 0.000 0.730 292 R N -0.817 119.838 120.500 0.258 0.000 2.774 292 R HA 0.565 4.906 4.340 0.002 0.000 0.279 292 R C -1.530 174.884 176.300 0.190 0.000 1.022 292 R CA -1.221 55.011 56.100 0.221 0.000 0.855 292 R CB 0.316 30.751 30.300 0.225 0.000 1.279 292 R HN 0.132 nan 8.270 nan 0.000 0.485 293 I N 1.274 121.954 120.570 0.183 0.000 2.836 293 I HA 0.061 4.232 4.170 0.002 0.000 0.285 293 I C -0.072 176.196 176.117 0.252 0.000 1.174 293 I CA 0.538 61.938 61.300 0.167 0.000 1.405 293 I CB 0.850 38.902 38.000 0.087 0.000 1.385 293 I HN 0.514 nan 8.210 nan 0.000 0.594 294 Q N 3.452 123.395 119.800 0.238 0.000 2.297 294 Q HA 0.349 4.690 4.340 0.002 0.000 0.269 294 Q C 0.869 176.998 176.000 0.214 0.000 1.051 294 Q CA -0.891 55.013 55.803 0.169 0.000 0.869 294 Q CB 1.967 30.753 28.738 0.080 0.000 1.346 294 Q HN 0.521 nan 8.270 nan 0.000 0.457 295 V N 1.077 120.876 119.914 -0.192 0.000 2.332 295 V HA -0.263 3.858 4.120 0.002 0.000 0.248 295 V C 1.837 177.908 176.094 -0.038 0.000 1.055 295 V CA 2.266 64.436 62.300 -0.216 0.000 1.038 295 V CB -0.595 30.974 31.823 -0.425 0.000 0.651 295 V HN 0.837 nan 8.190 nan 0.000 0.450 296 E N 1.095 121.263 120.200 -0.054 0.000 2.494 296 E HA -0.189 4.162 4.350 0.002 0.000 0.193 296 E C 1.767 178.320 176.600 -0.079 0.000 1.074 296 E CA 0.627 56.978 56.400 -0.081 0.000 0.867 296 E CB -0.808 28.853 29.700 -0.066 0.000 0.924 296 E HN 0.913 nan 8.360 nan 0.000 0.502 297 H N 1.070 120.149 119.070 0.014 0.000 2.426 297 H HA -0.006 4.551 4.556 0.001 0.000 0.298 297 H C -0.943 174.382 175.328 -0.005 0.000 1.107 297 H CA 1.122 57.182 56.048 0.020 0.000 1.298 297 H CB -1.729 28.067 29.762 0.057 0.000 1.377 297 H HN 0.177 nan 8.280 nan 0.000 0.519 298 P HA -0.159 nan 4.420 nan 0.000 0.216 298 P C 2.362 179.563 177.300 -0.164 0.000 1.150 298 P CA 1.980 64.912 63.100 -0.280 0.000 0.837 298 P CB -0.307 31.212 31.700 -0.302 0.000 0.786 299 V N -2.997 116.822 119.914 -0.158 0.000 2.380 299 V HA -0.279 3.842 4.120 0.002 0.000 0.251 299 V C 1.908 177.909 176.094 -0.155 0.000 1.063 299 V CA 2.749 64.957 62.300 -0.154 0.000 1.055 299 V CB -2.192 29.544 31.823 -0.146 0.000 0.657 299 V HN 0.076 nan 8.190 nan 0.000 0.455 300 T N 0.142 114.635 114.554 -0.102 0.000 2.812 300 T HA -0.093 4.258 4.350 0.002 0.000 0.264 300 T C 1.831 176.473 174.700 -0.096 0.000 1.042 300 T CA 1.836 63.888 62.100 -0.081 0.000 1.140 300 T CB -0.321 68.537 68.868 -0.016 0.000 0.870 300 T HN 0.699 nan 8.240 nan 0.000 0.445 301 E N 0.687 120.847 120.200 -0.067 0.000 2.153 301 E HA -0.072 4.279 4.350 0.002 0.000 0.194 301 E C 2.165 178.681 176.600 -0.140 0.000 0.988 301 E CA 0.963 57.326 56.400 -0.061 0.000 0.811 301 E CB -0.163 29.540 29.700 0.005 0.000 0.746 301 E HN 0.510 nan 8.360 nan 0.000 0.466 302 M N 0.339 119.801 119.600 -0.229 0.000 2.123 302 M HA -0.121 4.360 4.480 0.002 0.000 0.263 302 M C 2.637 178.558 176.300 -0.632 0.000 1.069 302 M CA 1.115 56.161 55.300 -0.424 0.000 1.133 302 M CB -0.208 32.103 32.600 -0.481 0.000 1.356 302 M HN 0.106 nan 8.290 nan 0.000 0.415 303 V N -2.240 117.368 119.914 -0.510 0.000 2.626 303 V HA -0.123 3.997 4.120 0.002 0.000 0.252 303 V C 2.107 178.116 176.094 -0.143 0.000 1.067 303 V CA 2.012 64.135 62.300 -0.296 0.000 1.081 303 V CB -1.785 29.950 31.823 -0.147 0.000 0.686 303 V HN 0.614 nan 8.190 nan 0.000 0.468 304 T N -3.428 111.034 114.554 -0.152 0.000 3.037 304 T HA 0.389 4.740 4.350 0.002 0.000 0.251 304 T C 1.764 176.381 174.700 -0.138 0.000 1.079 304 T CA 0.937 62.956 62.100 -0.135 0.000 1.067 304 T CB 0.231 69.009 68.868 -0.151 0.000 0.948 304 T HN 1.616 nan 8.240 nan 0.000 0.496 305 G N 1.536 110.265 108.800 -0.118 0.000 2.153 305 G HA2 -0.206 3.755 3.960 0.002 0.000 0.252 305 G HA3 -0.206 3.755 3.960 0.002 0.000 0.252 305 G C -0.024 174.840 174.900 -0.059 0.000 0.994 305 G CA 0.272 45.328 45.100 -0.075 0.000 0.698 305 G HN 0.671 nan 8.290 nan 0.000 0.521 306 I N 0.932 121.451 120.570 -0.084 0.000 2.339 306 I HA 0.230 4.401 4.170 0.002 0.000 0.290 306 I C -0.275 175.862 176.117 0.033 0.000 0.994 306 I CA -0.791 60.484 61.300 -0.041 0.000 1.191 306 I CB 1.478 39.383 38.000 -0.159 0.000 1.343 306 I HN -0.016 nan 8.210 nan 0.000 0.458 307 D N 7.150 127.599 120.400 0.082 0.000 2.383 307 D HA 0.105 4.746 4.640 0.002 0.000 0.245 307 D C 0.896 177.248 176.300 0.087 0.000 1.263 307 D CA 0.180 54.228 54.000 0.081 0.000 0.936 307 D CB 0.868 41.712 40.800 0.073 0.000 1.053 307 D HN 0.482 nan 8.370 nan 0.000 0.507 308 L N 3.224 124.497 121.223 0.084 0.000 2.093 308 L HA -0.166 4.175 4.340 0.002 0.000 0.208 308 L C 2.342 179.223 176.870 0.019 0.000 1.085 308 L CA 0.652 55.528 54.840 0.060 0.000 0.755 308 L CB 0.041 42.137 42.059 0.061 0.000 0.904 308 L HN 0.313 nan 8.230 nan 0.000 0.435 309 V N -0.461 119.441 119.914 -0.020 0.000 2.379 309 V HA -0.280 3.841 4.120 0.002 0.000 0.245 309 V C 2.441 178.556 176.094 0.035 0.000 1.044 309 V CA 1.653 63.942 62.300 -0.020 0.000 1.036 309 V CB -0.486 31.287 31.823 -0.084 0.000 0.664 309 V HN 0.396 nan 8.190 nan 0.000 0.453 310 K N -0.192 120.231 120.400 0.039 0.000 2.063 310 K HA -0.211 4.110 4.320 0.002 0.000 0.208 310 K C 2.106 178.734 176.600 0.047 0.000 1.048 310 K CA 1.507 57.820 56.287 0.043 0.000 0.928 310 K CB -0.251 32.277 32.500 0.047 0.000 0.713 310 K HN 0.311 nan 8.250 nan 0.000 0.442 311 L N 1.647 122.906 121.223 0.061 0.000 2.131 311 L HA -0.178 4.163 4.340 0.002 0.000 0.210 311 L C 2.062 178.957 176.870 0.041 0.000 1.092 311 L CA 1.610 56.489 54.840 0.065 0.000 0.759 311 L CB -0.335 41.789 42.059 0.108 0.000 0.903 311 L HN 0.255 nan 8.230 nan 0.000 0.435 312 Q N -0.912 118.910 119.800 0.036 0.000 2.050 312 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 312 Q C 2.266 178.253 176.000 -0.022 0.000 0.980 312 Q CA 1.951 57.756 55.803 0.003 0.000 0.840 312 Q CB -0.264 28.491 28.738 0.029 0.000 0.898 312 Q HN 0.519 nan 8.270 nan 0.000 0.424 313 L N 0.315 121.547 121.223 0.015 0.000 2.056 313 L HA -0.228 4.112 4.340 0.002 0.000 0.207 313 L C 2.488 179.355 176.870 -0.004 0.000 1.078 313 L CA 1.232 56.077 54.840 0.008 0.000 0.749 313 L CB -0.360 41.721 42.059 0.036 0.000 0.901 313 L HN 0.263 nan 8.230 nan 0.000 0.433 314 Q N -0.564 119.239 119.800 0.006 0.000 2.020 314 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 314 Q C 2.365 178.363 176.000 -0.004 0.000 0.982 314 Q CA 1.683 57.489 55.803 0.005 0.000 0.838 314 Q CB -0.288 28.456 28.738 0.010 0.000 0.899 314 Q HN 0.323 nan 8.270 nan 0.000 0.423 315 V N 1.142 121.050 119.914 -0.011 0.000 2.332 315 V HA -0.323 3.798 4.120 0.002 0.000 0.248 315 V C 2.282 178.332 176.094 -0.073 0.000 1.055 315 V CA 1.915 64.194 62.300 -0.036 0.000 1.038 315 V CB -1.084 30.719 31.823 -0.033 0.000 0.651 315 V HN 0.432 nan 8.190 nan 0.000 0.450 316 A N -0.707 122.070 122.820 -0.072 0.000 1.933 316 A HA -0.197 4.123 4.320 0.002 0.000 0.218 316 A C 2.173 179.722 177.584 -0.057 0.000 1.175 316 A CA 2.058 54.046 52.037 -0.081 0.000 0.628 316 A CB -0.496 18.447 19.000 -0.095 0.000 0.814 316 A HN 0.527 nan 8.150 nan 0.000 0.444 317 M N -1.526 118.054 119.600 -0.034 0.000 2.619 317 M HA 0.108 4.589 4.480 0.002 0.000 0.251 317 M C 1.362 177.660 176.300 -0.004 0.000 1.106 317 M CA 0.953 56.244 55.300 -0.015 0.000 1.086 317 M CB 0.131 32.730 32.600 -0.002 0.000 1.465 317 M HN 0.666 nan 8.290 nan 0.000 0.506 318 G N 0.185 108.975 108.800 -0.016 0.000 2.168 318 G HA2 -0.160 3.801 3.960 0.002 0.000 0.197 318 G HA3 -0.160 3.801 3.960 0.002 0.000 0.197 318 G C -0.520 174.458 174.900 0.131 0.000 0.997 318 G CA -0.498 44.608 45.100 0.010 0.000 0.658 318 G HN 0.376 nan 8.290 nan 0.000 0.513 319 D N 0.281 120.737 120.400 0.093 0.000 2.414 319 D HA 0.395 5.036 4.640 0.002 0.000 0.242 319 D C 0.864 177.304 176.300 0.233 0.000 1.129 319 D CA -0.075 54.004 54.000 0.132 0.000 0.885 319 D CB 1.865 42.694 40.800 0.049 0.000 1.198 319 D HN 0.258 nan 8.370 nan 0.000 0.437 320 V N 3.030 123.101 119.914 0.262 0.000 2.924 320 V HA 0.070 4.191 4.120 0.002 0.000 0.305 320 V C 0.269 176.419 176.094 0.093 0.000 1.073 320 V CA -0.541 61.904 62.300 0.242 0.000 1.098 320 V CB 0.635 32.490 31.823 0.054 0.000 1.000 320 V HN 0.397 nan 8.190 nan 0.000 0.484 321 L N 7.925 129.201 121.223 0.088 0.000 2.540 321 L HA 0.174 4.515 4.340 0.002 0.000 0.276 321 L C -1.213 175.619 176.870 -0.063 0.000 1.212 321 L CA -0.793 54.068 54.840 0.034 0.000 0.893 321 L CB 0.413 42.520 42.059 0.080 0.000 1.138 321 L HN 0.641 nan 8.230 nan 0.000 0.491 322 P HA 0.065 nan 4.420 nan 0.000 0.257 322 P C -1.037 175.908 177.300 -0.591 0.000 1.281 322 P CA 0.423 63.259 63.100 -0.439 0.000 0.826 322 P CB 0.219 31.550 31.700 -0.615 0.000 1.237 323 Y N -0.841 119.464 120.300 0.009 0.000 2.492 323 Y HA 0.455 5.006 4.550 0.001 0.000 0.346 323 Y C 0.757 176.654 175.900 -0.005 0.000 0.997 323 Y CA -1.127 56.971 58.100 -0.002 0.000 1.025 323 Y CB 1.887 40.342 38.460 -0.010 0.000 1.263 323 Y HN -0.377 nan 8.280 nan 0.000 0.454 324 K N 0.426 120.910 120.400 0.139 0.000 2.177 324 K HA 0.211 4.532 4.320 0.002 0.000 0.238 324 K C 0.610 177.237 176.600 0.045 0.000 1.015 324 K CA -0.924 55.407 56.287 0.074 0.000 0.922 324 K CB 1.217 33.743 32.500 0.043 0.000 1.127 324 K HN 0.607 nan 8.250 nan 0.000 0.469 325 Q N 1.316 121.115 119.800 -0.001 0.000 2.170 325 Q HA -0.169 4.172 4.340 0.002 0.000 0.203 325 Q C 0.855 176.816 176.000 -0.066 0.000 0.976 325 Q CA 1.848 57.608 55.803 -0.071 0.000 0.858 325 Q CB 0.058 28.747 28.738 -0.082 0.000 0.907 325 Q HN 0.524 nan 8.270 nan 0.000 0.433 326 E N -0.099 120.087 120.200 -0.023 0.000 2.347 326 E HA -0.096 4.255 4.350 0.002 0.000 0.196 326 E C 0.946 177.542 176.600 -0.008 0.000 1.008 326 E CA 1.016 57.407 56.400 -0.015 0.000 0.852 326 E CB 0.095 29.795 29.700 -0.000 0.000 0.783 326 E HN 0.409 nan 8.360 nan 0.000 0.505 327 D N 0.166 120.572 120.400 0.010 0.000 2.323 327 D HA -0.034 4.607 4.640 0.002 0.000 0.209 327 D C 0.273 176.549 176.300 -0.039 0.000 0.973 327 D CA 0.401 54.418 54.000 0.027 0.000 0.874 327 D CB 0.239 41.114 40.800 0.125 0.000 0.930 327 D HN 0.130 nan 8.370 nan 0.000 0.521 328 I N 2.373 122.890 120.570 -0.089 0.000 2.396 328 I HA 0.124 4.295 4.170 0.002 0.000 0.289 328 I C 0.614 176.666 176.117 -0.107 0.000 1.056 328 I CA -0.307 60.901 61.300 -0.154 0.000 1.365 328 I CB 0.261 38.142 38.000 -0.198 0.000 1.407 328 I HN -0.079 nan 8.210 nan 0.000 0.509 329 K N 5.791 126.133 120.400 -0.097 0.000 2.468 329 K HA 0.661 4.982 4.320 0.002 0.000 0.252 329 K C -1.609 174.958 176.600 -0.056 0.000 0.932 329 K CA -0.955 55.296 56.287 -0.059 0.000 0.794 329 K CB 1.970 34.451 32.500 -0.033 0.000 1.241 329 K HN 0.146 nan 8.250 nan 0.000 0.428 330 L N 2.460 123.661 121.223 -0.036 0.000 2.261 330 L HA 0.288 4.629 4.340 0.002 0.000 0.289 330 L C -0.444 176.434 176.870 0.014 0.000 1.059 330 L CA 0.229 55.054 54.840 -0.025 0.000 0.816 330 L CB 1.381 43.423 42.059 -0.028 0.000 1.191 330 L HN 0.717 nan 8.230 nan 0.000 0.431 331 T N 2.686 117.268 114.554 0.046 0.000 2.794 331 T HA 0.729 5.080 4.350 0.002 0.000 0.280 331 T C 0.533 175.361 174.700 0.214 0.000 0.987 331 T CA 0.109 62.267 62.100 0.096 0.000 0.993 331 T CB 1.485 70.406 68.868 0.089 0.000 0.939 331 T HN 0.979 nan 8.240 nan 0.000 0.449 332 G N 2.383 111.268 108.800 0.141 0.000 2.593 332 G HA2 -0.147 3.814 3.960 0.002 0.000 0.237 332 G HA3 -0.147 3.814 3.960 0.002 0.000 0.237 332 G C -0.750 174.278 174.900 0.214 0.000 1.312 332 G CA -0.232 44.940 45.100 0.120 0.000 0.896 332 G HN 1.050 nan 8.290 nan 0.000 0.574 333 H N -0.441 118.698 119.070 0.116 0.000 2.856 333 H HA 0.705 5.262 4.556 0.001 0.000 0.355 333 H C -0.008 175.464 175.328 0.240 0.000 1.079 333 H CA 0.485 56.613 56.048 0.134 0.000 1.240 333 H CB 1.433 31.227 29.762 0.054 0.000 1.701 333 H HN 1.318 nan 8.280 nan 0.000 0.527 334 A N 5.151 127.942 122.820 -0.049 0.000 2.386 334 A HA 0.630 4.951 4.320 0.002 0.000 0.311 334 A C -1.287 176.238 177.584 -0.098 0.000 1.068 334 A CA -0.767 51.287 52.037 0.028 0.000 0.743 334 A CB 0.850 19.813 19.000 -0.062 0.000 1.258 334 A HN 0.728 nan 8.150 nan 0.000 0.429 335 I N 1.016 121.557 120.570 -0.048 0.000 2.533 335 I HA 0.562 4.733 4.170 0.002 0.000 0.290 335 I C -0.662 175.157 176.117 -0.497 0.000 1.056 335 I CA -0.314 60.853 61.300 -0.222 0.000 1.057 335 I CB 1.699 39.630 38.000 -0.115 0.000 1.240 335 I HN 0.836 nan 8.210 nan 0.000 0.423 336 E N 6.607 126.497 120.200 -0.516 0.000 2.179 336 E HA 0.456 4.807 4.350 0.002 0.000 0.275 336 E C -1.893 174.305 176.600 -0.669 0.000 0.945 336 E CA -0.675 55.450 56.400 -0.459 0.000 0.792 336 E CB 1.310 30.881 29.700 -0.215 0.000 1.125 336 E HN 0.536 nan 8.360 nan 0.000 0.397 337 F N 3.122 122.991 119.950 -0.135 0.000 2.427 337 F HA 0.427 4.954 4.527 0.001 0.000 0.348 337 F C 0.234 175.900 175.800 -0.223 0.000 1.125 337 F CA -1.003 56.773 58.000 -0.374 0.000 0.989 337 F CB 1.329 39.898 39.000 -0.718 0.000 1.165 337 F HN 0.218 nan 8.300 nan 0.000 0.442 338 R N 4.209 124.749 120.500 0.067 0.000 2.288 338 R HA 0.386 4.727 4.340 0.002 0.000 0.330 338 R C -0.701 175.751 176.300 0.253 0.000 1.069 338 R CA -0.162 56.018 56.100 0.132 0.000 0.941 338 R CB 0.471 30.832 30.300 0.102 0.000 0.998 338 R HN 0.638 nan 8.270 nan 0.000 0.452 339 I N 3.846 124.521 120.570 0.175 0.000 2.297 339 I HA 0.114 4.285 4.170 0.002 0.000 0.291 339 I C 0.060 176.243 176.117 0.111 0.000 1.033 339 I CA -0.353 61.046 61.300 0.164 0.000 1.253 339 I CB 0.585 38.593 38.000 0.013 0.000 1.396 339 I HN 0.444 nan 8.210 nan 0.000 0.476 340 N N 4.418 123.188 118.700 0.117 0.000 2.443 340 N HA 0.456 5.197 4.740 0.002 0.000 0.293 340 N C -0.173 175.369 175.510 0.053 0.000 1.159 340 N CA -0.639 52.460 53.050 0.081 0.000 0.904 340 N CB 1.995 40.529 38.487 0.079 0.000 1.214 340 N HN 0.556 nan 8.380 nan 0.000 0.513 341 A N 1.154 124.001 122.820 0.044 0.000 3.037 341 A HA 0.255 4.576 4.320 0.002 0.000 0.272 341 A C -0.139 177.455 177.584 0.016 0.000 1.723 341 A CA 0.096 52.147 52.037 0.023 0.000 1.413 341 A CB -0.656 18.355 19.000 0.019 0.000 1.112 341 A HN 0.628 nan 8.150 nan 0.000 0.606 342 E N 0.409 120.616 120.200 0.011 0.000 2.413 342 E HA 0.233 4.584 4.350 0.002 0.000 0.277 342 E C -1.247 175.308 176.600 -0.075 0.000 0.958 342 E CA -1.017 55.385 56.400 0.003 0.000 0.779 342 E CB 1.326 31.081 29.700 0.091 0.000 1.278 342 E HN 0.345 nan 8.360 nan 0.000 0.456 343 N N 2.475 121.104 118.700 -0.118 0.000 2.485 343 N HA 0.203 4.944 4.740 0.002 0.000 0.243 343 N C -1.941 173.308 175.510 -0.434 0.000 0.987 343 N CA -2.266 50.679 53.050 -0.176 0.000 0.940 343 N CB 1.154 39.602 38.487 -0.065 0.000 1.122 343 N HN 0.232 nan 8.380 nan 0.000 0.509 344 P HA -0.096 nan 4.420 nan 0.000 0.222 344 P C 0.531 177.394 177.300 -0.728 0.000 1.147 344 P CA 1.054 63.414 63.100 -1.232 0.000 0.790 344 P CB 0.082 31.133 31.700 -1.082 0.000 0.780 345 Y N 0.662 120.788 120.300 -0.290 0.000 2.561 345 Y HA 0.049 4.599 4.550 0.001 0.000 0.291 345 Y C 1.492 177.312 175.900 -0.134 0.000 1.141 345 Y CA 0.754 58.754 58.100 -0.167 0.000 1.303 345 Y CB -0.379 38.010 38.460 -0.118 0.000 1.015 345 Y HN -0.052 nan 8.280 nan 0.000 0.547 346 K N 0.481 120.854 120.400 -0.046 0.000 3.167 346 K HA 0.127 4.448 4.320 0.002 0.000 0.208 346 K C -0.249 176.324 176.600 -0.045 0.000 1.159 346 K CA -0.357 55.912 56.287 -0.029 0.000 1.018 346 K CB 0.041 32.531 32.500 -0.016 0.000 0.927 346 K HN -0.057 nan 8.250 nan 0.000 0.476 347 N N 1.398 120.062 118.700 -0.061 0.000 2.714 347 N HA -0.243 4.498 4.740 0.002 0.000 0.252 347 N C -0.841 174.776 175.510 0.178 0.000 1.014 347 N CA 0.559 53.645 53.050 0.061 0.000 0.735 347 N CB -1.564 36.964 38.487 0.068 0.000 0.924 347 N HN 0.548 nan 8.380 nan 0.000 0.540 348 F N -3.449 116.438 119.950 -0.106 0.000 3.091 348 F HA -0.332 4.196 4.527 0.001 0.000 0.288 348 F C 1.273 177.024 175.800 -0.081 0.000 0.907 348 F CA 0.955 58.884 58.000 -0.118 0.000 1.028 348 F CB -1.726 37.175 39.000 -0.165 0.000 1.022 348 F HN 0.415 nan 8.300 nan 0.000 0.665 349 M N 2.676 122.291 119.600 0.026 0.000 2.284 349 M HA 0.156 4.637 4.480 0.002 0.000 0.351 349 M C -1.861 174.442 176.300 0.005 0.000 1.443 349 M CA -1.003 54.304 55.300 0.012 0.000 1.031 349 M CB 0.571 33.166 32.600 -0.008 0.000 1.893 349 M HN -0.224 nan 8.290 nan 0.000 0.456 350 P HA -0.059 nan 4.420 nan 0.000 0.264 350 P C -1.307 175.982 177.300 -0.020 0.000 1.179 350 P CA 0.236 63.332 63.100 -0.007 0.000 0.763 350 P CB 0.550 32.238 31.700 -0.021 0.000 0.806 351 S N 3.427 119.115 115.700 -0.020 0.000 2.542 351 S HA 0.442 4.913 4.470 0.002 0.000 0.245 351 S C -2.542 172.037 174.600 -0.034 0.000 1.325 351 S CA -1.641 56.544 58.200 -0.026 0.000 1.176 351 S CB -0.048 63.141 63.200 -0.019 0.000 1.045 351 S HN 0.196 nan 8.310 nan 0.000 0.481 352 P HA 0.770 nan 4.420 nan 0.000 0.282 352 P C 0.172 177.435 177.300 -0.062 0.000 1.259 352 P CA -0.022 63.037 63.100 -0.067 0.000 0.826 352 P CB 1.406 33.054 31.700 -0.086 0.000 1.064 353 G N -0.018 108.736 108.800 -0.077 0.000 2.368 353 G HA2 0.079 4.040 3.960 0.002 0.000 0.302 353 G HA3 0.079 4.040 3.960 0.002 0.000 0.302 353 G C -1.595 173.252 174.900 -0.089 0.000 1.329 353 G CA -0.856 44.203 45.100 -0.068 0.000 0.935 353 G HN 0.635 nan 8.290 nan 0.000 0.590 354 K N -0.003 120.355 120.400 -0.071 0.000 2.270 354 K HA 0.458 4.779 4.320 0.002 0.000 0.276 354 K C 0.245 176.821 176.600 -0.040 0.000 1.023 354 K CA -0.473 55.769 56.287 -0.075 0.000 0.955 354 K CB 0.409 32.882 32.500 -0.044 0.000 0.975 354 K HN 0.365 nan 8.250 nan 0.000 0.471 355 I N 4.862 125.410 120.570 -0.037 0.000 2.379 355 I HA -0.014 4.157 4.170 0.002 0.000 0.290 355 I C 1.308 177.457 176.117 0.054 0.000 1.063 355 I CA -0.116 61.202 61.300 0.029 0.000 1.351 355 I CB 1.033 39.068 38.000 0.059 0.000 1.410 355 I HN 0.655 nan 8.210 nan 0.000 0.505 356 E N 4.429 124.667 120.200 0.064 0.000 2.190 356 E HA -0.010 4.341 4.350 0.002 0.000 0.191 356 E C 0.374 177.032 176.600 0.097 0.000 0.978 356 E CA 0.653 57.093 56.400 0.067 0.000 0.839 356 E CB 0.426 30.155 29.700 0.047 0.000 0.787 356 E HN 0.612 nan 8.360 nan 0.000 0.473 357 Q N -0.426 119.446 119.800 0.121 0.000 2.285 357 Q HA 0.263 4.604 4.340 0.002 0.000 0.269 357 Q C -1.999 174.136 176.000 0.225 0.000 1.030 357 Q CA -0.543 55.348 55.803 0.146 0.000 0.788 357 Q CB 1.653 30.449 28.738 0.097 0.000 1.266 357 Q HN 0.024 nan 8.270 nan 0.000 0.438 358 Y N 4.646 125.019 120.300 0.121 0.000 2.326 358 Y HA 0.578 5.128 4.550 0.001 0.000 0.329 358 Y C -2.074 173.913 175.900 0.144 0.000 0.973 358 Y CA -0.905 57.297 58.100 0.169 0.000 1.162 358 Y CB 1.199 39.767 38.460 0.180 0.000 1.147 358 Y HN 0.606 nan 8.280 nan 0.000 0.456 359 L N 6.270 127.338 121.223 -0.259 0.000 2.415 359 L HA 0.787 5.128 4.340 0.002 0.000 0.268 359 L C -0.862 175.696 176.870 -0.521 0.000 0.984 359 L CA -0.611 54.077 54.840 -0.253 0.000 0.853 359 L CB 1.151 43.156 42.059 -0.091 0.000 1.215 359 L HN 0.743 nan 8.230 nan 0.000 0.419 360 A N 6.324 128.753 122.820 -0.651 0.000 2.363 360 A HA 0.815 5.136 4.320 0.002 0.000 0.270 360 A C -2.391 174.837 177.584 -0.594 0.000 1.121 360 A CA -0.989 50.491 52.037 -0.928 0.000 0.800 360 A CB -0.315 18.375 19.000 -0.516 0.000 1.052 360 A HN 0.563 nan 8.150 nan 0.000 0.493 361 P HA 0.517 nan 4.420 nan 0.000 0.277 361 P C 0.417 177.597 177.300 -0.201 0.000 1.240 361 P CA -0.016 62.892 63.100 -0.321 0.000 0.798 361 P CB 1.473 33.022 31.700 -0.252 0.000 0.979 362 G N -0.844 107.891 108.800 -0.109 0.000 3.211 362 G HA2 0.706 4.667 3.960 0.002 0.000 0.167 362 G HA3 0.706 4.667 3.960 0.002 0.000 0.167 362 G C -0.154 174.739 174.900 -0.013 0.000 1.212 362 G CA -0.520 44.547 45.100 -0.055 0.000 0.928 362 G HN 0.827 nan 8.290 nan 0.000 0.607 363 G N -1.986 106.822 108.800 0.014 0.000 2.710 363 G HA2 0.121 4.082 3.960 0.002 0.000 0.668 363 G HA3 0.121 4.082 3.960 0.002 0.000 0.668 363 G C -0.331 174.626 174.900 0.095 0.000 1.320 363 G CA -0.063 45.073 45.100 0.060 0.000 0.860 363 G HN 1.504 nan 8.290 nan 0.000 0.538 364 Y N 1.346 121.651 120.300 0.009 0.000 2.712 364 Y HA 0.314 4.864 4.550 0.001 0.000 0.333 364 Y C 1.770 177.688 175.900 0.030 0.000 1.225 364 Y CA 2.196 60.306 58.100 0.017 0.000 1.499 364 Y CB 0.550 39.015 38.460 0.010 0.000 1.288 364 Y HN 2.470 nan 8.280 nan 0.000 0.575 365 G N 3.157 111.697 108.800 -0.432 0.000 2.205 365 G HA2 -0.265 3.696 3.960 0.002 0.000 0.261 365 G HA3 -0.265 3.696 3.960 0.002 0.000 0.261 365 G C -0.476 174.402 174.900 -0.037 0.000 0.980 365 G CA 0.139 45.087 45.100 -0.254 0.000 0.632 365 G HN 0.748 nan 8.290 nan 0.000 0.533 366 V N 1.281 121.186 119.914 -0.016 0.000 2.407 366 V HA 0.673 4.794 4.120 0.002 0.000 0.278 366 V C 0.552 176.650 176.094 0.007 0.000 1.037 366 V CA -0.385 61.929 62.300 0.023 0.000 0.900 366 V CB 1.532 33.367 31.823 0.019 0.000 0.983 366 V HN 0.479 nan 8.190 nan 0.000 0.459 367 R N 5.384 125.900 120.500 0.026 0.000 2.476 367 R HA 0.573 4.914 4.340 0.002 0.000 0.305 367 R C -1.451 174.877 176.300 0.045 0.000 0.965 367 R CA -0.647 55.464 56.100 0.019 0.000 0.867 367 R CB 1.155 31.458 30.300 0.004 0.000 1.176 367 R HN 0.552 nan 8.270 nan 0.000 0.447 368 I N 4.019 124.615 120.570 0.043 0.000 2.354 368 I HA 0.303 4.474 4.170 0.002 0.000 0.292 368 I C -0.292 175.887 176.117 0.104 0.000 0.989 368 I CA -0.618 60.736 61.300 0.091 0.000 1.188 368 I CB 1.672 39.705 38.000 0.055 0.000 1.342 368 I HN 0.597 nan 8.210 nan 0.000 0.457 369 E N 4.555 124.831 120.200 0.128 0.000 2.114 369 E HA 0.525 4.876 4.350 0.002 0.000 0.266 369 E C -0.757 175.932 176.600 0.148 0.000 0.896 369 E CA -0.324 56.142 56.400 0.109 0.000 0.750 369 E CB 2.318 32.062 29.700 0.072 0.000 1.121 369 E HN 0.514 nan 8.360 nan 0.000 0.413 370 S N 0.858 116.638 115.700 0.133 0.000 2.552 370 S HA 0.579 5.050 4.470 0.002 0.000 0.272 370 S C -0.783 173.843 174.600 0.043 0.000 1.150 370 S CA -0.046 58.230 58.200 0.126 0.000 0.849 370 S CB 1.374 64.712 63.200 0.230 0.000 1.113 370 S HN 0.392 nan 8.310 nan 0.000 0.458 371 A N 1.685 124.498 122.820 -0.012 0.000 2.470 371 A HA 0.424 4.745 4.320 0.002 0.000 0.251 371 A C 0.468 177.906 177.584 -0.243 0.000 1.245 371 A CA -0.075 51.911 52.037 -0.085 0.000 0.932 371 A CB -0.549 18.408 19.000 -0.073 0.000 1.037 371 A HN 0.721 nan 8.150 nan 0.000 0.522 372 C N 0.138 119.277 119.300 -0.269 0.000 2.443 372 C HA 0.738 5.198 4.460 0.002 0.000 0.369 372 C C -0.295 174.349 174.990 -0.576 0.000 1.241 372 C CA -0.116 58.625 59.018 -0.461 0.000 2.413 372 C CB -0.313 27.226 27.740 -0.336 0.000 2.451 372 C HN 0.648 nan 8.230 nan 0.000 0.595 373 Y N -1.947 118.067 120.300 -0.477 0.000 2.641 373 Y HA 0.455 5.007 4.550 0.002 0.000 0.333 373 Y C -0.293 175.601 175.900 -0.011 0.000 1.174 373 Y CA -1.032 56.888 58.100 -0.300 0.000 1.057 373 Y CB -0.258 38.099 38.460 -0.171 0.000 1.322 373 Y HN 0.458 nan 8.280 nan 0.000 0.457 374 T N 3.292 118.009 114.554 0.272 0.000 2.866 374 T HA 0.100 4.451 4.350 0.002 0.000 0.293 374 T C 0.293 175.114 174.700 0.201 0.000 1.005 374 T CA 1.540 63.778 62.100 0.230 0.000 1.162 374 T CB -0.638 68.369 68.868 0.233 0.000 0.968 374 T HN 0.907 nan 8.240 nan 0.000 0.530 375 N N -0.718 118.042 118.700 0.100 0.000 2.984 375 N HA -0.202 4.539 4.740 0.002 0.000 0.227 375 N C -0.466 175.034 175.510 -0.016 0.000 0.903 375 N CA 0.367 53.458 53.050 0.068 0.000 0.995 375 N CB -1.160 37.403 38.487 0.126 0.000 1.065 375 N HN 0.677 nan 8.380 nan 0.000 0.585 376 Y N 2.173 122.243 120.300 -0.383 0.000 2.336 376 Y HA 0.307 4.858 4.550 0.002 0.000 0.331 376 Y C 0.106 175.847 175.900 -0.265 0.000 1.211 376 Y CA 0.390 58.135 58.100 -0.593 0.000 1.346 376 Y CB 0.939 38.675 38.460 -1.207 0.000 1.271 376 Y HN -0.096 nan 8.280 nan 0.000 0.538 377 T N 7.854 121.879 114.554 -0.883 0.000 2.791 377 T HA 0.420 4.771 4.350 0.002 0.000 0.288 377 T C -0.185 173.897 174.700 -1.030 0.000 0.999 377 T CA -0.548 61.138 62.100 -0.689 0.000 0.952 377 T CB 0.080 68.746 68.868 -0.336 0.000 0.938 377 T HN 0.498 nan 8.240 nan 0.000 0.444 378 I N 5.802 125.965 120.570 -0.678 0.000 2.587 378 I HA 0.156 4.327 4.170 0.002 0.000 0.284 378 I C -1.890 174.142 176.117 -0.142 0.000 1.134 378 I CA -1.790 59.314 61.300 -0.326 0.000 1.410 378 I CB 0.276 38.247 38.000 -0.048 0.000 1.392 378 I HN 0.307 nan 8.210 nan 0.000 0.545 379 P HA 0.134 nan 4.420 nan 0.000 0.276 379 P C -2.003 175.313 177.300 0.027 0.000 1.230 379 P CA -1.396 61.775 63.100 0.117 0.000 0.776 379 P CB 0.084 32.044 31.700 0.434 0.000 0.888 380 P HA -0.039 nan 4.420 nan 0.000 0.245 380 P C 0.075 177.173 177.300 -0.335 0.000 1.212 380 P CA 0.893 63.802 63.100 -0.318 0.000 0.774 380 P CB -0.052 31.387 31.700 -0.436 0.000 0.999 381 Y N -2.518 117.695 120.300 -0.145 0.000 2.466 381 Y HA 0.145 4.696 4.550 0.001 0.000 0.272 381 Y C 1.380 177.003 175.900 -0.460 0.000 1.169 381 Y CA 0.250 58.141 58.100 -0.348 0.000 1.285 381 Y CB -0.285 37.857 38.460 -0.530 0.000 1.078 381 Y HN -0.071 nan 8.280 nan 0.000 0.523 382 Y N -2.112 118.325 120.300 0.230 0.000 2.912 382 Y HA 0.293 4.844 4.550 0.002 0.000 0.250 382 Y C 0.463 176.439 175.900 0.128 0.000 1.073 382 Y CA -0.483 57.747 58.100 0.217 0.000 1.275 382 Y CB 0.744 39.373 38.460 0.281 0.000 1.470 382 Y HN -0.200 nan 8.280 nan 0.000 0.447 383 D N -1.670 118.898 120.400 0.279 0.000 2.665 383 D HA 0.319 4.960 4.640 0.002 0.000 0.287 383 D C -0.385 175.991 176.300 0.127 0.000 1.266 383 D CA 0.369 54.477 54.000 0.181 0.000 0.830 383 D CB 1.646 42.569 40.800 0.205 0.000 1.356 383 D HN -0.075 nan 8.370 nan 0.000 0.437 384 S N -0.663 115.094 115.700 0.096 0.000 2.780 384 S HA 0.238 4.709 4.470 0.002 0.000 0.248 384 S C 0.613 175.264 174.600 0.086 0.000 1.036 384 S CA -0.448 57.796 58.200 0.075 0.000 1.061 384 S CB 0.004 63.233 63.200 0.048 0.000 1.037 384 S HN 0.398 nan 8.310 nan 0.000 0.584 385 M N 2.498 122.162 119.600 0.106 0.000 2.227 385 M HA 0.276 4.757 4.480 0.002 0.000 0.349 385 M C 0.540 176.912 176.300 0.121 0.000 1.443 385 M CA -0.010 55.356 55.300 0.110 0.000 1.110 385 M CB 0.828 33.500 32.600 0.120 0.000 1.773 385 M HN 0.076 nan 8.290 nan 0.000 0.463 386 V N 4.505 124.486 119.914 0.111 0.000 2.374 386 V HA 0.358 4.479 4.120 0.002 0.000 0.241 386 V C 0.675 176.871 176.094 0.170 0.000 1.034 386 V CA 1.251 63.627 62.300 0.127 0.000 1.037 386 V CB -0.166 31.708 31.823 0.086 0.000 0.682 386 V HN 0.937 nan 8.190 nan 0.000 0.463 387 A N -0.600 122.318 122.820 0.164 0.000 2.608 387 A HA 0.641 4.962 4.320 0.002 0.000 0.292 387 A C -1.325 176.366 177.584 0.178 0.000 1.066 387 A CA -0.793 51.380 52.037 0.227 0.000 0.676 387 A CB 1.211 20.465 19.000 0.422 0.000 1.277 387 A HN 0.201 nan 8.150 nan 0.000 0.413 388 K N 0.797 121.301 120.400 0.173 0.000 2.185 388 K HA 0.614 4.935 4.320 0.002 0.000 0.269 388 K C -1.147 175.567 176.600 0.190 0.000 0.987 388 K CA -0.341 56.028 56.287 0.136 0.000 0.865 388 K CB 2.232 34.772 32.500 0.067 0.000 1.090 388 K HN 0.564 nan 8.250 nan 0.000 0.450 389 L N 4.244 125.605 121.223 0.230 0.000 2.307 389 L HA 0.486 4.827 4.340 0.002 0.000 0.284 389 L C -1.404 175.610 176.870 0.241 0.000 1.023 389 L CA -0.891 54.117 54.840 0.280 0.000 0.810 389 L CB 0.745 43.026 42.059 0.371 0.000 1.231 389 L HN 0.530 nan 8.230 nan 0.000 0.423 390 I N 5.813 126.473 120.570 0.151 0.000 2.465 390 I HA 0.398 4.569 4.170 0.002 0.000 0.291 390 I C -0.598 175.600 176.117 0.136 0.000 1.014 390 I CA -0.287 61.063 61.300 0.083 0.000 1.093 390 I CB 1.823 39.817 38.000 -0.011 0.000 1.267 390 I HN 0.427 nan 8.210 nan 0.000 0.431 391 I N 5.697 126.374 120.570 0.178 0.000 2.354 391 I HA 0.343 4.514 4.170 0.002 0.000 0.292 391 I C -0.728 175.505 176.117 0.193 0.000 0.989 391 I CA 0.015 61.434 61.300 0.199 0.000 1.188 391 I CB 0.667 38.839 38.000 0.287 0.000 1.342 391 I HN 0.589 nan 8.210 nan 0.000 0.457 392 H N 7.518 126.605 119.070 0.029 0.000 2.587 392 H HA 0.487 5.044 4.556 0.001 0.000 0.325 392 H C -1.142 174.211 175.328 0.042 0.000 1.012 392 H CA -0.659 55.395 56.048 0.011 0.000 1.213 392 H CB 1.044 30.775 29.762 -0.051 0.000 1.431 392 H HN 0.568 nan 8.280 nan 0.000 0.492 393 E N 4.212 124.343 120.200 -0.114 0.000 2.378 393 E HA 0.195 4.546 4.350 0.002 0.000 0.265 393 E C -2.048 174.471 176.600 -0.134 0.000 0.932 393 E CA -1.975 54.389 56.400 -0.061 0.000 0.795 393 E CB 2.294 32.047 29.700 0.088 0.000 1.296 393 E HN 0.453 nan 8.360 nan 0.000 0.438 394 P HA -0.065 nan 4.420 nan 0.000 0.223 394 P C 0.318 177.626 177.300 0.012 0.000 1.151 394 P CA 1.315 64.399 63.100 -0.027 0.000 0.787 394 P CB 0.264 31.964 31.700 0.001 0.000 0.788 395 T N -5.543 109.022 114.554 0.019 0.000 2.841 395 T HA 0.417 4.768 4.350 0.002 0.000 0.296 395 T C 0.794 175.470 174.700 -0.039 0.000 1.166 395 T CA -0.953 61.146 62.100 -0.002 0.000 1.007 395 T CB 2.132 70.984 68.868 -0.026 0.000 1.253 395 T HN -0.227 nan 8.240 nan 0.000 0.511 396 R N 0.059 120.432 120.500 -0.212 0.000 2.066 396 R HA -0.074 4.267 4.340 0.002 0.000 0.232 396 R C 1.299 177.506 176.300 -0.155 0.000 1.131 396 R CA 1.813 57.651 56.100 -0.435 0.000 0.955 396 R CB -0.511 29.348 30.300 -0.734 0.000 0.851 396 R HN 0.698 nan 8.270 nan 0.000 0.432 397 D N 0.573 120.911 120.400 -0.104 0.000 2.149 397 D HA -0.163 4.478 4.640 0.002 0.000 0.198 397 D C 1.624 177.932 176.300 0.013 0.000 0.990 397 D CA 1.315 55.295 54.000 -0.033 0.000 0.839 397 D CB -0.088 40.692 40.800 -0.033 0.000 0.948 397 D HN 0.452 nan 8.370 nan 0.000 0.460 398 E N 0.436 120.644 120.200 0.012 0.000 2.106 398 E HA -0.074 4.277 4.350 0.002 0.000 0.192 398 E C 2.094 178.746 176.600 0.087 0.000 0.984 398 E CA 0.825 57.251 56.400 0.042 0.000 0.806 398 E CB 0.017 29.737 29.700 0.033 0.000 0.750 398 E HN 0.190 nan 8.360 nan 0.000 0.458 399 A N 1.175 124.058 122.820 0.106 0.000 1.873 399 A HA -0.163 4.158 4.320 0.002 0.000 0.215 399 A C 2.164 179.878 177.584 0.218 0.000 1.186 399 A CA 1.011 53.156 52.037 0.180 0.000 0.616 399 A CB -0.549 18.597 19.000 0.244 0.000 0.823 399 A HN 0.114 nan 8.150 nan 0.000 0.442 400 I N -0.687 120.000 120.570 0.195 0.000 2.163 400 I HA -0.308 3.863 4.170 0.002 0.000 0.243 400 I C 2.675 178.881 176.117 0.149 0.000 1.085 400 I CA 1.367 62.802 61.300 0.225 0.000 1.347 400 I CB -0.269 37.853 38.000 0.204 0.000 1.044 400 I HN 0.251 nan 8.210 nan 0.000 0.408 401 M N 0.110 119.771 119.600 0.103 0.000 2.117 401 M HA -0.164 4.317 4.480 0.002 0.000 0.262 401 M C 2.555 178.899 176.300 0.073 0.000 1.065 401 M CA 2.047 57.389 55.300 0.070 0.000 1.114 401 M CB -1.466 31.163 32.600 0.049 0.000 1.361 401 M HN 0.333 nan 8.290 nan 0.000 0.408 402 A N -0.083 122.796 122.820 0.099 0.000 1.930 402 A HA 0.036 4.357 4.320 0.002 0.000 0.217 402 A C 2.424 180.071 177.584 0.104 0.000 1.175 402 A CA 1.815 53.916 52.037 0.107 0.000 0.627 402 A CB -1.376 17.710 19.000 0.144 0.000 0.815 402 A HN 0.509 nan 8.150 nan 0.000 0.443 403 G N 0.119 109.002 108.800 0.139 0.000 2.418 403 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 403 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 403 G C 1.522 176.376 174.900 -0.076 0.000 1.158 403 G CA 1.139 46.287 45.100 0.079 0.000 0.771 403 G HN 0.471 nan 8.290 nan 0.000 0.545 404 I N 0.086 120.636 120.570 -0.033 0.000 2.179 404 I HA -0.161 4.010 4.170 0.002 0.000 0.242 404 I C 2.900 179.002 176.117 -0.025 0.000 1.088 404 I CA 1.010 62.280 61.300 -0.050 0.000 1.357 404 I CB -0.228 37.763 38.000 -0.015 0.000 1.051 404 I HN 0.090 nan 8.210 nan 0.000 0.409 405 R N 1.608 122.111 120.500 0.005 0.000 2.094 405 R HA -0.225 4.116 4.340 0.002 0.000 0.239 405 R C 2.226 178.532 176.300 0.009 0.000 1.137 405 R CA 2.239 58.346 56.100 0.012 0.000 0.943 405 R CB -0.530 29.787 30.300 0.028 0.000 0.850 405 R HN 0.369 nan 8.270 nan 0.000 0.433 406 A N 1.257 124.086 122.820 0.015 0.000 1.855 406 A HA -0.096 4.225 4.320 0.002 0.000 0.215 406 A C 2.540 180.142 177.584 0.029 0.000 1.191 406 A CA 1.300 53.347 52.037 0.017 0.000 0.613 406 A CB -0.696 18.329 19.000 0.043 0.000 0.829 406 A HN 0.360 nan 8.150 nan 0.000 0.442 407 L N -0.131 121.087 121.223 -0.007 0.000 2.079 407 L HA -0.187 4.154 4.340 0.002 0.000 0.210 407 L C 2.684 179.580 176.870 0.043 0.000 1.081 407 L CA 1.488 56.331 54.840 0.005 0.000 0.752 407 L CB -0.346 41.609 42.059 -0.174 0.000 0.896 407 L HN 0.309 nan 8.230 nan 0.000 0.433 408 S N -0.418 115.288 115.700 0.010 0.000 2.474 408 S HA -0.149 4.322 4.470 0.002 0.000 0.235 408 S C 1.454 176.074 174.600 0.033 0.000 0.997 408 S CA 1.312 59.522 58.200 0.016 0.000 0.949 408 S CB -0.223 62.978 63.200 0.001 0.000 0.766 408 S HN 0.640 nan 8.310 nan 0.000 0.517 409 E N -0.301 119.923 120.200 0.041 0.000 2.526 409 E HA 0.189 4.540 4.350 0.002 0.000 0.208 409 E C 0.063 176.695 176.600 0.054 0.000 0.997 409 E CA -0.416 56.001 56.400 0.029 0.000 0.961 409 E CB -0.161 29.535 29.700 -0.007 0.000 1.030 409 E HN 0.425 nan 8.360 nan 0.000 0.483 410 F N 2.555 122.468 119.950 -0.063 0.000 2.487 410 F HA 0.137 4.666 4.527 0.003 0.000 0.364 410 F C -0.373 175.376 175.800 -0.085 0.000 1.126 410 F CA -0.849 57.096 58.000 -0.092 0.000 1.135 410 F CB 0.642 39.597 39.000 -0.075 0.000 1.127 410 F HN -0.174 nan 8.300 nan 0.000 0.559 411 V N 7.447 127.514 119.914 0.254 0.000 2.368 411 V HA 0.178 4.299 4.120 0.002 0.000 0.266 411 V C -0.211 175.971 176.094 0.147 0.000 1.045 411 V CA -0.490 61.892 62.300 0.137 0.000 0.899 411 V CB 0.992 32.853 31.823 0.063 0.000 1.006 411 V HN 0.447 nan 8.190 nan 0.000 0.470 412 V N 7.315 127.286 119.914 0.095 0.000 2.327 412 V HA 0.439 4.560 4.120 0.002 0.000 0.272 412 V C -0.210 175.929 176.094 0.076 0.000 1.019 412 V CA -0.254 62.109 62.300 0.106 0.000 0.814 412 V CB 1.150 32.991 31.823 0.031 0.000 1.040 412 V HN 0.639 nan 8.190 nan 0.000 0.440 413 L N 2.958 124.235 121.223 0.090 0.000 2.334 413 L HA 0.881 5.222 4.340 0.002 0.000 0.272 413 L C 1.296 178.199 176.870 0.055 0.000 1.020 413 L CA 0.133 55.009 54.840 0.059 0.000 0.812 413 L CB 1.768 43.858 42.059 0.053 0.000 1.264 413 L HN 0.725 nan 8.230 nan 0.000 0.439 414 G N 2.173 110.992 108.800 0.032 0.000 2.279 414 G HA2 -0.221 3.740 3.960 0.002 0.000 0.223 414 G HA3 -0.221 3.740 3.960 0.002 0.000 0.223 414 G C -0.135 174.769 174.900 0.007 0.000 1.015 414 G CA 0.171 45.282 45.100 0.019 0.000 0.621 414 G HN 0.650 nan 8.290 nan 0.000 0.506 415 I N -1.808 118.770 120.570 0.013 0.000 2.828 415 I HA 0.720 4.891 4.170 0.002 0.000 0.302 415 I C -1.192 174.928 176.117 0.004 0.000 1.101 415 I CA -1.432 59.870 61.300 0.002 0.000 1.031 415 I CB 1.927 39.926 38.000 -0.002 0.000 1.231 415 I HN -0.166 nan 8.210 nan 0.000 0.427 416 D N 3.202 123.600 120.400 -0.003 0.000 2.345 416 D HA 0.385 5.026 4.640 0.002 0.000 0.247 416 D C 0.211 176.504 176.300 -0.012 0.000 1.108 416 D CA 0.287 54.286 54.000 -0.003 0.000 0.894 416 D CB 1.750 42.547 40.800 -0.006 0.000 1.203 416 D HN 0.841 nan 8.370 nan 0.000 0.430 417 T N -3.182 111.360 114.554 -0.020 0.000 2.831 417 T HA 0.437 4.788 4.350 0.002 0.000 0.287 417 T C 0.772 175.444 174.700 -0.046 0.000 1.070 417 T CA -0.684 61.399 62.100 -0.029 0.000 1.010 417 T CB 1.371 70.208 68.868 -0.051 0.000 1.264 417 T HN 0.251 nan 8.240 nan 0.000 0.532 418 T N -0.787 113.760 114.554 -0.012 0.000 3.188 418 T HA 0.292 4.643 4.350 0.002 0.000 0.250 418 T C 1.788 176.528 174.700 0.067 0.000 1.077 418 T CA -0.206 61.886 62.100 -0.014 0.000 0.967 418 T CB -0.926 67.978 68.868 0.060 0.000 1.006 418 T HN 0.545 nan 8.240 nan 0.000 0.552 419 I N 1.948 122.547 120.570 0.048 0.000 2.118 419 I HA -0.111 4.060 4.170 0.002 0.000 0.241 419 I C -0.566 175.558 176.117 0.010 0.000 1.070 419 I CA 1.378 62.708 61.300 0.050 0.000 1.327 419 I CB -1.084 36.885 38.000 -0.052 0.000 1.034 419 I HN 0.230 nan 8.210 nan 0.000 0.405 420 P HA -0.237 nan 4.420 nan 0.000 0.216 420 P C 1.688 178.903 177.300 -0.143 0.000 1.150 420 P CA 1.509 64.570 63.100 -0.065 0.000 0.843 420 P CB -0.171 31.500 31.700 -0.048 0.000 0.787 421 F N -0.070 119.695 119.950 -0.309 0.000 2.102 421 F HA -0.235 4.293 4.527 0.001 0.000 0.298 421 F C 2.157 177.805 175.800 -0.253 0.000 1.105 421 F CA 1.827 59.635 58.000 -0.319 0.000 1.239 421 F CB -0.955 37.849 39.000 -0.326 0.000 0.991 421 F HN 0.018 nan 8.300 nan 0.000 0.474 422 H N -0.215 118.745 119.070 -0.183 0.000 2.389 422 H HA -0.046 4.511 4.556 0.002 0.000 0.299 422 H C 2.310 177.410 175.328 -0.381 0.000 1.081 422 H CA 1.790 57.653 56.048 -0.309 0.000 1.345 422 H CB -0.156 29.509 29.762 -0.162 0.000 1.393 422 H HN 0.300 nan 8.280 nan 0.000 0.520 423 I N 0.801 121.269 120.570 -0.170 0.000 2.179 423 I HA -0.269 3.902 4.170 0.002 0.000 0.242 423 I C 2.081 178.093 176.117 -0.175 0.000 1.088 423 I CA 1.404 62.609 61.300 -0.159 0.000 1.357 423 I CB -0.152 37.791 38.000 -0.094 0.000 1.051 423 I HN 0.209 nan 8.210 nan 0.000 0.409 424 K N 0.260 120.527 120.400 -0.222 0.000 2.097 424 K HA -0.198 4.123 4.320 0.002 0.000 0.206 424 K C 2.100 178.538 176.600 -0.271 0.000 1.049 424 K CA 1.228 57.387 56.287 -0.214 0.000 0.933 424 K CB -0.293 32.080 32.500 -0.212 0.000 0.717 424 K HN 0.141 nan 8.250 nan 0.000 0.442 425 L N 1.507 122.442 121.223 -0.481 0.000 2.012 425 L HA -0.166 4.175 4.340 0.002 0.000 0.210 425 L C 1.882 178.526 176.870 -0.376 0.000 1.073 425 L CA 1.582 56.112 54.840 -0.518 0.000 0.748 425 L CB -0.320 41.252 42.059 -0.811 0.000 0.891 425 L HN 0.119 nan 8.230 nan 0.000 0.431 426 L N -0.536 120.515 121.223 -0.286 0.000 2.265 426 L HA -0.182 4.159 4.340 0.002 0.000 0.215 426 L C 1.529 178.436 176.870 0.061 0.000 1.117 426 L CA 1.238 56.046 54.840 -0.053 0.000 0.782 426 L CB -0.612 41.437 42.059 -0.017 0.000 0.914 426 L HN 0.402 nan 8.230 nan 0.000 0.441 427 N N -0.629 118.069 118.700 -0.003 0.000 2.398 427 N HA -0.041 4.700 4.740 0.002 0.000 0.188 427 N C 0.298 175.841 175.510 0.055 0.000 1.122 427 N CA -0.119 52.947 53.050 0.028 0.000 0.866 427 N CB 0.013 38.498 38.487 -0.003 0.000 0.970 427 N HN 0.219 nan 8.380 nan 0.000 0.462 428 N N 0.525 119.273 118.700 0.079 0.000 2.458 428 N HA 0.030 4.771 4.740 0.002 0.000 0.270 428 N C 0.148 175.760 175.510 0.169 0.000 1.102 428 N CA -0.113 53.012 53.050 0.125 0.000 0.967 428 N CB 0.732 39.318 38.487 0.165 0.000 1.078 428 N HN -0.043 nan 8.380 nan 0.000 0.471 429 D N 3.503 123.983 120.400 0.133 0.000 2.178 429 D HA -0.102 4.539 4.640 0.002 0.000 0.202 429 D C 1.614 177.991 176.300 0.127 0.000 0.974 429 D CA 0.818 54.886 54.000 0.113 0.000 0.841 429 D CB 0.193 41.043 40.800 0.083 0.000 0.953 429 D HN 0.570 nan 8.370 nan 0.000 0.478 430 I N 0.500 121.176 120.570 0.176 0.000 2.202 430 I HA -0.232 3.939 4.170 0.002 0.000 0.242 430 I C 2.330 178.509 176.117 0.103 0.000 1.091 430 I CA 0.725 62.137 61.300 0.186 0.000 1.368 430 I CB -0.807 37.400 38.000 0.345 0.000 1.058 430 I HN -0.064 nan 8.210 nan 0.000 0.410 431 F N 2.556 122.420 119.950 -0.144 0.000 2.065 431 F HA -0.249 4.278 4.527 0.001 0.000 0.298 431 F C 2.814 178.643 175.800 0.048 0.000 1.112 431 F CA 1.812 59.673 58.000 -0.232 0.000 1.212 431 F CB -0.411 38.443 39.000 -0.243 0.000 0.975 431 F HN -0.069 nan 8.300 nan 0.000 0.476 432 R N 0.094 120.617 120.500 0.038 0.000 2.105 432 R HA -0.170 4.171 4.340 0.002 0.000 0.239 432 R C 2.503 178.749 176.300 -0.089 0.000 1.135 432 R CA 1.591 57.665 56.100 -0.044 0.000 0.967 432 R CB -0.916 29.419 30.300 0.059 0.000 0.861 432 R HN 0.495 nan 8.270 nan 0.000 0.442 433 S N -0.370 115.313 115.700 -0.027 0.000 2.419 433 S HA -0.089 4.382 4.470 0.002 0.000 0.235 433 S C 1.754 176.296 174.600 -0.098 0.000 1.019 433 S CA 1.135 59.315 58.200 -0.033 0.000 0.982 433 S CB -0.297 62.915 63.200 0.020 0.000 0.789 433 S HN 0.577 nan 8.310 nan 0.000 0.490 434 G N 0.803 109.528 108.800 -0.124 0.000 2.184 434 G HA2 -0.275 3.686 3.960 0.002 0.000 0.264 434 G HA3 -0.275 3.686 3.960 0.002 0.000 0.264 434 G C -0.003 174.572 174.900 -0.540 0.000 0.975 434 G CA 0.532 45.466 45.100 -0.277 0.000 0.642 434 G HN 0.611 nan 8.290 nan 0.000 0.536 435 K N 0.229 120.472 120.400 -0.262 0.000 2.334 435 K HA 0.636 4.957 4.320 0.002 0.000 0.265 435 K C -0.379 176.185 176.600 -0.060 0.000 1.039 435 K CA -0.316 55.815 56.287 -0.260 0.000 0.920 435 K CB 0.625 33.071 32.500 -0.090 0.000 1.160 435 K HN 0.604 nan 8.250 nan 0.000 0.451 436 F N -0.433 119.483 119.950 -0.057 0.000 2.878 436 F HA 0.331 4.859 4.527 0.001 0.000 0.322 436 F C -1.298 174.499 175.800 -0.006 0.000 1.154 436 F CA -1.523 56.462 58.000 -0.024 0.000 0.896 436 F CB 0.568 39.479 39.000 -0.149 0.000 1.313 436 F HN 0.381 nan 8.300 nan 0.000 0.451 437 N N -1.747 117.143 118.700 0.317 0.000 3.002 437 N HA 0.448 5.189 4.740 0.002 0.000 0.331 437 N C 0.420 176.022 175.510 0.153 0.000 1.384 437 N CA -0.084 53.045 53.050 0.133 0.000 0.780 437 N CB 0.220 38.711 38.487 0.007 0.000 1.492 437 N HN 0.801 nan 8.380 nan 0.000 0.608 438 T N -2.944 111.527 114.554 -0.138 0.000 2.881 438 T HA -0.098 4.253 4.350 0.002 0.000 0.270 438 T C 0.713 175.424 174.700 0.018 0.000 1.068 438 T CA 1.304 63.327 62.100 -0.128 0.000 1.131 438 T CB -0.985 67.602 68.868 -0.468 0.000 0.871 438 T HN 0.602 nan 8.240 nan 0.000 0.479 439 N N 0.502 119.222 118.700 0.033 0.000 2.571 439 N HA 0.152 4.893 4.740 0.002 0.000 0.189 439 N C 1.051 176.627 175.510 0.109 0.000 1.154 439 N CA 0.100 53.194 53.050 0.074 0.000 0.907 439 N CB -0.391 38.138 38.487 0.069 0.000 0.977 439 N HN 0.377 nan 8.380 nan 0.000 0.449 440 F N 1.709 121.675 119.950 0.026 0.000 2.069 440 F HA -0.168 4.360 4.527 0.002 0.000 0.298 440 F C 1.663 177.464 175.800 0.001 0.000 1.113 440 F CA 1.428 59.436 58.000 0.013 0.000 1.214 440 F CB -0.224 38.743 39.000 -0.055 0.000 0.978 440 F HN -0.004 nan 8.300 nan 0.000 0.474 441 L N -0.053 121.085 121.223 -0.141 0.000 2.083 441 L HA -0.197 4.144 4.340 0.002 0.000 0.209 441 L C 2.368 179.133 176.870 -0.176 0.000 1.083 441 L CA 1.725 56.436 54.840 -0.214 0.000 0.752 441 L CB -0.879 41.167 42.059 -0.022 0.000 0.899 441 L HN 0.254 nan 8.230 nan 0.000 0.433 442 E N 0.067 120.210 120.200 -0.095 0.000 2.150 442 E HA -0.224 4.127 4.350 0.002 0.000 0.193 442 E C 1.659 178.218 176.600 -0.068 0.000 0.985 442 E CA 1.003 57.367 56.400 -0.059 0.000 0.814 442 E CB 0.083 29.777 29.700 -0.009 0.000 0.752 442 E HN 0.587 nan 8.360 nan 0.000 0.466 443 Q N 0.449 120.195 119.800 -0.091 0.000 2.189 443 Q HA 0.192 4.533 4.340 0.002 0.000 0.221 443 Q C -0.188 175.732 176.000 -0.133 0.000 0.848 443 Q CA -0.104 55.657 55.803 -0.070 0.000 1.007 443 Q CB 0.422 29.154 28.738 -0.010 0.000 1.116 443 Q HN 0.033 nan 8.270 nan 0.000 0.481 444 N N -0.173 118.384 118.700 -0.238 0.000 2.697 444 N HA 0.327 5.068 4.740 0.002 0.000 0.272 444 N C -1.268 174.130 175.510 -0.187 0.000 1.381 444 N CA -0.739 52.150 53.050 -0.269 0.000 0.797 444 N CB 2.228 40.374 38.487 -0.568 0.000 1.523 444 N HN -0.102 nan 8.380 nan 0.000 0.518 445 S N 1.306 116.927 115.700 -0.131 0.000 2.158 445 S HA 0.269 4.740 4.470 0.002 0.000 0.160 445 S C 1.420 175.989 174.600 -0.051 0.000 1.693 445 S CA -0.467 57.692 58.200 -0.067 0.000 1.251 445 S CB -0.068 63.111 63.200 -0.034 0.000 1.153 445 S HN 0.415 nan 8.310 nan 0.000 0.439 446 I N 1.551 122.087 120.570 -0.057 0.000 2.315 446 I HA -0.152 4.019 4.170 0.002 0.000 0.251 446 I C 1.877 177.972 176.117 -0.037 0.000 1.125 446 I CA 1.538 62.807 61.300 -0.052 0.000 1.392 446 I CB -0.425 37.548 38.000 -0.045 0.000 1.065 446 I HN 0.540 nan 8.210 nan 0.000 0.424 447 M N 0.061 119.658 119.600 -0.005 0.000 2.659 447 M HA 0.007 4.488 4.480 0.002 0.000 0.243 447 M C 0.330 176.635 176.300 0.008 0.000 1.111 447 M CA 0.275 55.553 55.300 -0.038 0.000 1.070 447 M CB -1.626 30.923 32.600 -0.085 0.000 1.525 447 M HN 0.356 nan 8.290 nan 0.000 0.517 448 N N 0.000 118.704 118.700 0.007 0.000 1.763 448 N HA 0.000 4.741 4.740 0.002 0.000 0.220 448 N CA 0.000 53.060 53.050 0.017 0.000 0.885 448 N CB 0.000 38.504 38.487 0.028 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667