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 3i20_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.059 52.037 0.038 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 V N 0.207 120.142 119.914 0.035 0.000 2.732 2 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 2 V C -0.451 175.661 176.094 0.029 0.000 1.053 2 V CA -0.648 61.672 62.300 0.034 0.000 0.957 2 V CB 1.562 33.404 31.823 0.030 0.000 1.018 2 V HN 1.298 nan 8.190 nan 0.000 0.452 3 V N 2.992 122.924 119.914 0.029 0.000 2.841 3 V HA 0.561 4.680 4.120 -0.000 0.000 0.310 3 V C -0.242 175.868 176.094 0.027 0.000 1.090 3 V CA -0.976 61.340 62.300 0.026 0.000 0.930 3 V CB 1.892 33.730 31.823 0.025 0.000 1.014 3 V HN 1.032 nan 8.190 nan 0.000 0.425 4 K N 1.328 121.743 120.400 0.025 0.000 2.098 4 K HA 0.672 4.992 4.320 -0.000 0.000 0.261 4 K C -0.949 175.664 176.600 0.023 0.000 0.987 4 K CA -0.403 55.900 56.287 0.027 0.000 0.916 4 K CB 1.249 33.764 32.500 0.025 0.000 1.039 4 K HN 0.722 nan 8.250 nan 0.000 0.455 5 C N 2.101 121.416 119.300 0.024 0.000 2.329 5 C HA 0.320 4.780 4.460 -0.000 0.000 0.329 5 C C 0.283 175.276 174.990 0.005 0.000 1.275 5 C CA -1.279 57.749 59.018 0.017 0.000 1.726 5 C CB 0.158 27.911 27.740 0.022 0.000 2.291 5 C HN 0.712 nan 8.230 nan 0.000 0.514 6 K N 3.081 123.482 120.400 0.002 0.000 2.440 6 K HA 0.079 4.399 4.320 -0.000 0.000 0.270 6 K C -1.904 174.686 176.600 -0.017 0.000 0.980 6 K CA -0.256 56.027 56.287 -0.006 0.000 0.953 6 K CB 0.336 32.833 32.500 -0.004 0.000 0.925 6 K HN 0.477 nan 8.250 nan 0.000 0.497 7 P HA 0.032 nan 4.420 nan 0.000 0.227 7 P C 0.209 177.488 177.300 -0.035 0.000 1.801 7 P CA -0.017 63.053 63.100 -0.049 0.000 0.971 7 P CB -0.588 31.073 31.700 -0.065 0.000 1.653 8 T N -2.563 111.978 114.554 -0.021 0.000 3.320 8 T HA 0.086 4.436 4.350 -0.000 0.000 0.262 8 T C 0.418 175.110 174.700 -0.014 0.000 1.187 8 T CA 0.167 62.259 62.100 -0.014 0.000 1.038 8 T CB -1.219 67.645 68.868 -0.006 0.000 0.939 8 T HN 0.367 nan 8.240 nan 0.000 0.550 9 S N -0.953 114.732 115.700 -0.024 0.000 2.799 9 S HA 0.302 4.772 4.470 -0.000 0.000 0.303 9 S C -3.502 171.075 174.600 -0.038 0.000 0.835 9 S CA -1.632 56.554 58.200 -0.022 0.000 0.783 9 S CB 0.341 63.537 63.200 -0.007 0.000 0.985 9 S HN 0.122 nan 8.310 nan 0.000 0.507 10 P HA 0.416 nan 4.420 nan 0.000 0.269 10 P C 1.185 178.460 177.300 -0.042 0.000 1.215 10 P CA 1.431 64.493 63.100 -0.063 0.000 0.780 10 P CB 0.057 31.730 31.700 -0.045 0.000 0.898 11 G N 1.244 110.018 108.800 -0.044 0.000 2.153 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 11 G C 0.829 175.725 174.900 -0.007 0.000 0.994 11 G CA 0.653 45.742 45.100 -0.018 0.000 0.698 11 G HN 0.663 nan 8.290 nan 0.000 0.521 12 R N -0.594 119.892 120.500 -0.023 0.000 2.635 12 R HA 0.288 4.628 4.340 -0.000 0.000 0.241 12 R C 2.007 178.288 176.300 -0.032 0.000 0.941 12 R CA 0.882 56.980 56.100 -0.003 0.000 1.014 12 R CB -0.420 29.882 30.300 0.004 0.000 1.517 12 R HN 0.294 nan 8.270 nan 0.000 0.594 13 R N -0.586 119.849 120.500 -0.108 0.000 2.120 13 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 13 R C 0.495 176.691 176.300 -0.174 0.000 1.123 13 R CA 1.978 57.966 56.100 -0.186 0.000 0.975 13 R CB -0.198 29.903 30.300 -0.332 0.000 0.866 13 R HN 0.426 nan 8.270 nan 0.000 0.446 14 H N -0.783 118.285 119.070 -0.003 0.000 2.551 14 H HA 0.201 4.757 4.556 -0.000 0.000 0.271 14 H C -0.062 175.265 175.328 -0.002 0.000 0.984 14 H CA -0.565 55.479 56.048 -0.006 0.000 1.164 14 H CB 0.774 30.527 29.762 -0.014 0.000 1.437 14 H HN -0.075 nan 8.280 nan 0.000 0.550 15 V N 1.849 121.818 119.914 0.092 0.000 2.740 15 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 15 V C 0.245 176.376 176.094 0.061 0.000 1.054 15 V CA 0.044 62.387 62.300 0.071 0.000 1.106 15 V CB 1.489 33.350 31.823 0.063 0.000 0.957 15 V HN 0.007 nan 8.190 nan 0.000 0.486 16 V N 5.121 125.066 119.914 0.052 0.000 2.488 16 V HA 0.376 4.496 4.120 -0.000 0.000 0.293 16 V C 0.033 176.153 176.094 0.043 0.000 1.027 16 V CA -1.010 61.314 62.300 0.041 0.000 0.862 16 V CB 1.652 33.493 31.823 0.030 0.000 1.008 16 V HN 0.800 nan 8.190 nan 0.000 0.428 17 K N 2.161 122.589 120.400 0.046 0.000 2.090 17 K HA 0.624 4.944 4.320 -0.000 0.000 0.250 17 K C -0.488 176.143 176.600 0.051 0.000 1.004 17 K CA -0.478 55.841 56.287 0.054 0.000 0.919 17 K CB 2.609 35.138 32.500 0.048 0.000 1.045 17 K HN 0.455 nan 8.250 nan 0.000 0.471 18 V N 2.368 122.322 119.914 0.066 0.000 2.380 18 V HA 0.190 4.310 4.120 -0.000 0.000 0.268 18 V C -0.867 175.274 176.094 0.078 0.000 1.008 18 V CA -0.718 61.624 62.300 0.071 0.000 0.823 18 V CB 0.983 32.858 31.823 0.085 0.000 1.053 18 V HN 0.450 nan 8.190 nan 0.000 0.446 19 V N 3.474 123.423 119.914 0.058 0.000 2.432 19 V HA 0.583 4.703 4.120 -0.000 0.000 0.275 19 V C 0.008 176.133 176.094 0.053 0.000 1.043 19 V CA -0.357 61.973 62.300 0.051 0.000 0.925 19 V CB 1.238 33.080 31.823 0.031 0.000 0.985 19 V HN 0.876 nan 8.190 nan 0.000 0.466 20 N N 5.595 124.332 118.700 0.062 0.000 2.518 20 N HA 0.470 5.210 4.740 -0.000 0.000 0.254 20 N C -1.541 173.999 175.510 0.050 0.000 0.979 20 N CA -1.682 51.404 53.050 0.060 0.000 0.930 20 N CB 2.356 40.891 38.487 0.080 0.000 1.152 20 N HN 0.561 nan 8.380 nan 0.000 0.505 21 P HA -0.211 nan 4.420 nan 0.000 0.214 21 P C 0.504 177.825 177.300 0.036 0.000 1.163 21 P CA 1.376 64.493 63.100 0.028 0.000 0.883 21 P CB 0.013 31.726 31.700 0.022 0.000 0.788 22 E N -0.537 119.687 120.200 0.041 0.000 2.527 22 E HA -0.024 4.326 4.350 -0.000 0.000 0.204 22 E C 0.460 177.099 176.600 0.065 0.000 1.132 22 E CA 0.040 56.467 56.400 0.045 0.000 0.905 22 E CB -0.415 29.308 29.700 0.038 0.000 0.875 22 E HN 0.159 nan 8.360 nan 0.000 0.548 23 L N 1.731 122.999 121.223 0.075 0.000 2.399 23 L HA 0.232 4.572 4.340 -0.000 0.000 0.266 23 L C 0.475 177.420 176.870 0.126 0.000 1.114 23 L CA -0.518 54.388 54.840 0.110 0.000 0.804 23 L CB 0.847 42.979 42.059 0.121 0.000 1.146 23 L HN 0.303 nan 8.230 nan 0.000 0.451 24 H N 2.389 121.492 119.070 0.054 0.000 2.771 24 H HA 0.169 4.724 4.556 -0.000 0.000 0.364 24 H C -0.616 174.733 175.328 0.035 0.000 1.133 24 H CA 0.342 56.416 56.048 0.045 0.000 1.423 24 H CB 0.632 30.432 29.762 0.062 0.000 1.425 24 H HN 0.339 nan 8.280 nan 0.000 0.606 25 K N 2.784 122.820 120.400 -0.606 0.000 2.244 25 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 25 K C -0.018 176.245 176.600 -0.562 0.000 0.951 25 K CA -0.245 55.789 56.287 -0.422 0.000 0.826 25 K CB 1.943 34.289 32.500 -0.257 0.000 1.108 25 K HN 1.020 nan 8.250 nan 0.000 0.433 26 G N 2.130 110.786 108.800 -0.240 0.000 2.660 26 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 26 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 26 G C -0.970 173.954 174.900 0.040 0.000 1.345 26 G CA -0.860 44.176 45.100 -0.108 0.000 0.877 26 G HN 0.446 nan 8.290 nan 0.000 0.549 27 K N 1.986 122.439 120.400 0.089 0.000 2.494 27 K HA 0.331 4.651 4.320 -0.000 0.000 0.273 27 K C -1.180 175.568 176.600 0.247 0.000 0.970 27 K CA 0.367 56.738 56.287 0.139 0.000 0.963 27 K CB 0.318 32.881 32.500 0.105 0.000 0.913 27 K HN 0.502 nan 8.250 nan 0.000 0.502 28 P HA 0.102 nan 4.420 nan 0.000 0.297 28 P C -0.719 176.736 177.300 0.258 0.000 1.307 28 P CA -0.532 62.726 63.100 0.263 0.000 0.773 28 P CB 0.386 32.232 31.700 0.244 0.000 1.265 29 F N 0.643 120.678 119.950 0.143 0.000 2.494 29 F HA 0.336 4.863 4.527 -0.001 0.000 0.351 29 F C 1.473 177.318 175.800 0.076 0.000 1.205 29 F CA -0.558 57.467 58.000 0.042 0.000 1.125 29 F CB -0.592 38.340 39.000 -0.114 0.000 1.268 29 F HN 0.409 nan 8.300 nan 0.000 0.593 30 A N 7.590 130.256 122.820 -0.257 0.000 1.903 30 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 30 A C -0.352 177.040 177.584 -0.319 0.000 1.191 30 A CA 1.920 53.825 52.037 -0.219 0.000 0.638 30 A CB -2.048 16.853 19.000 -0.164 0.000 0.823 30 A HN 0.662 nan 8.150 nan 0.000 0.451 31 P HA -0.047 nan 4.420 nan 0.000 0.226 31 P C 0.874 178.051 177.300 -0.205 0.000 1.153 31 P CA 0.753 63.617 63.100 -0.394 0.000 0.777 31 P CB -0.114 31.291 31.700 -0.491 0.000 0.794 32 L N -0.868 120.265 121.223 -0.150 0.000 2.653 32 L HA 0.194 4.534 4.340 -0.000 0.000 0.232 32 L C 1.073 178.019 176.870 0.128 0.000 1.169 32 L CA -0.143 54.780 54.840 0.138 0.000 0.951 32 L CB -0.279 42.042 42.059 0.437 0.000 1.181 32 L HN -0.052 nan 8.230 nan 0.000 0.460 33 L N 0.096 121.347 121.223 0.046 0.000 2.376 33 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 33 L C -0.162 176.748 176.870 0.067 0.000 1.035 33 L CA -0.531 54.338 54.840 0.049 0.000 0.800 33 L CB 1.711 43.795 42.059 0.041 0.000 1.290 33 L HN 0.122 nan 8.230 nan 0.000 0.462 34 E N -0.677 119.588 120.200 0.107 0.000 2.392 34 E HA 0.274 4.624 4.350 -0.000 0.000 0.281 34 E C -1.590 175.085 176.600 0.125 0.000 1.088 34 E CA -1.049 55.420 56.400 0.114 0.000 0.850 34 E CB 1.217 30.999 29.700 0.137 0.000 1.267 34 E HN 0.182 nan 8.360 nan 0.000 0.438 35 K N 0.532 120.981 120.400 0.081 0.000 2.443 35 K HA -0.056 4.264 4.320 -0.000 0.000 0.268 35 K C -0.106 176.530 176.600 0.060 0.000 0.971 35 K CA 0.726 57.050 56.287 0.061 0.000 0.902 35 K CB 0.209 32.731 32.500 0.036 0.000 0.950 35 K HN 0.580 nan 8.250 nan 0.000 0.525 36 N N -0.973 117.749 118.700 0.037 0.000 3.225 36 N HA -0.054 4.686 4.740 -0.000 0.000 0.250 36 N C -1.212 174.294 175.510 -0.006 0.000 0.980 36 N CA 0.665 53.717 53.050 0.003 0.000 1.117 36 N CB 0.391 38.897 38.487 0.032 0.000 1.488 36 N HN 0.534 nan 8.380 nan 0.000 0.833 37 S N 0.993 116.699 115.700 0.011 0.000 2.969 37 S HA -0.107 4.363 4.470 -0.000 0.000 0.856 37 S C -0.320 174.284 174.600 0.006 0.000 0.942 37 S CA 0.009 58.214 58.200 0.008 0.000 1.387 37 S CB -0.528 62.674 63.200 0.003 0.000 0.992 37 S HN 0.307 nan 8.310 nan 0.000 0.268 38 K N 2.872 123.280 120.400 0.015 0.000 2.181 38 K HA 0.313 4.633 4.320 -0.000 0.000 0.239 38 K C 1.615 178.222 176.600 0.011 0.000 1.073 38 K CA 0.201 56.499 56.287 0.018 0.000 0.839 38 K CB 0.012 32.529 32.500 0.029 0.000 1.116 38 K HN 0.905 nan 8.250 nan 0.000 0.518 39 S N -2.350 113.358 115.700 0.014 0.000 2.691 39 S HA 0.190 4.659 4.470 -0.000 0.000 0.258 39 S C 1.302 175.911 174.600 0.014 0.000 1.078 39 S CA 0.266 58.472 58.200 0.010 0.000 1.000 39 S CB 0.663 63.866 63.200 0.005 0.000 0.942 39 S HN 0.897 nan 8.310 nan 0.000 0.521 40 G N 1.475 110.288 108.800 0.021 0.000 2.199 40 G HA2 0.107 4.067 3.960 -0.000 0.000 0.254 40 G HA3 0.107 4.067 3.960 -0.000 0.000 0.254 40 G C 1.253 176.167 174.900 0.022 0.000 0.982 40 G CA 0.479 45.593 45.100 0.023 0.000 0.632 40 G HN 1.918 nan 8.290 nan 0.000 0.529 41 G N -1.052 107.760 108.800 0.020 0.000 2.137 41 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.237 41 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.237 41 G C 0.175 175.081 174.900 0.011 0.000 1.002 41 G CA 1.075 46.186 45.100 0.018 0.000 0.702 41 G HN 1.017 nan 8.290 nan 0.000 0.515 42 R N -0.085 120.421 120.500 0.010 0.000 2.589 42 R HA 0.424 4.763 4.340 -0.000 0.000 0.293 42 R C 0.754 177.056 176.300 0.003 0.000 0.963 42 R CA -0.647 55.457 56.100 0.007 0.000 0.905 42 R CB 0.993 31.298 30.300 0.008 0.000 1.144 42 R HN 0.329 nan 8.270 nan 0.000 0.459 43 N N 0.734 119.436 118.700 0.002 0.000 2.250 43 N HA -0.123 4.617 4.740 -0.000 0.000 0.256 43 N C 0.520 176.029 175.510 -0.002 0.000 1.302 43 N CA 0.023 53.072 53.050 -0.002 0.000 0.894 43 N CB 0.359 38.845 38.487 -0.002 0.000 1.067 43 N HN 0.601 nan 8.380 nan 0.000 0.487 44 N N -0.004 118.693 118.700 -0.004 0.000 2.276 44 N HA 0.050 4.789 4.740 -0.000 0.000 0.212 44 N C -0.671 174.838 175.510 -0.002 0.000 1.127 44 N CA 0.203 53.251 53.050 -0.003 0.000 0.834 44 N CB -0.049 38.435 38.487 -0.005 0.000 1.014 44 N HN 0.344 nan 8.380 nan 0.000 0.491 45 N N -0.463 118.236 118.700 -0.001 0.000 2.171 45 N HA 0.188 4.928 4.740 -0.000 0.000 0.212 45 N C 0.839 176.351 175.510 0.003 0.000 1.184 45 N CA 0.680 53.730 53.050 0.001 0.000 0.888 45 N CB 0.931 39.419 38.487 0.001 0.000 1.038 45 N HN 0.421 nan 8.380 nan 0.000 0.517 46 G N 1.006 109.808 108.800 0.003 0.000 2.205 46 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 46 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 46 G C 0.111 175.016 174.900 0.008 0.000 0.980 46 G CA -0.105 44.998 45.100 0.005 0.000 0.632 46 G HN 0.155 nan 8.290 nan 0.000 0.533 47 R N 0.370 120.875 120.500 0.009 0.000 2.490 47 R HA 0.430 4.770 4.340 -0.000 0.000 0.280 47 R C 0.977 177.286 176.300 0.016 0.000 1.077 47 R CA -0.772 55.337 56.100 0.015 0.000 1.065 47 R CB 0.340 30.651 30.300 0.019 0.000 1.003 47 R HN 0.378 nan 8.270 nan 0.000 0.470 48 I N 1.920 122.501 120.570 0.019 0.000 2.662 48 I HA -0.129 4.040 4.170 -0.000 0.000 0.285 48 I C 1.236 177.370 176.117 0.028 0.000 1.161 48 I CA 0.877 62.188 61.300 0.017 0.000 1.415 48 I CB 0.436 38.442 38.000 0.010 0.000 1.385 48 I HN 0.582 nan 8.210 nan 0.000 0.552 49 T N 3.086 117.652 114.554 0.019 0.000 2.999 49 T HA 0.074 4.424 4.350 -0.000 0.000 0.247 49 T C 0.526 175.237 174.700 0.017 0.000 1.012 49 T CA 0.462 62.572 62.100 0.017 0.000 1.048 49 T CB 0.434 69.301 68.868 -0.001 0.000 1.020 49 T HN 0.564 nan 8.240 nan 0.000 0.478 50 T N 2.688 117.251 114.554 0.015 0.000 2.792 50 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 50 T C -0.131 174.565 174.700 -0.006 0.000 0.990 50 T CA -0.629 61.484 62.100 0.021 0.000 0.960 50 T CB 2.245 71.131 68.868 0.029 0.000 0.939 50 T HN 0.063 nan 8.240 nan 0.000 0.439 51 R N 0.716 121.176 120.500 -0.067 0.000 2.726 51 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 51 R C 0.515 176.674 176.300 -0.234 0.000 1.097 51 R CA -0.074 55.864 56.100 -0.270 0.000 1.198 51 R CB 0.090 30.044 30.300 -0.576 0.000 1.114 51 R HN 0.951 nan 8.270 nan 0.000 0.550 52 H N -2.063 117.035 119.070 0.046 0.000 3.395 52 H HA -0.192 4.364 4.556 -0.000 0.000 0.222 52 H C -0.544 174.806 175.328 0.037 0.000 1.099 52 H CA 0.642 56.712 56.048 0.037 0.000 1.182 52 H CB -1.279 28.505 29.762 0.038 0.000 1.188 52 H HN 0.348 nan 8.280 nan 0.000 0.317 53 I N 1.071 121.704 120.570 0.106 0.000 2.354 53 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 53 I C 0.718 176.873 176.117 0.063 0.000 0.989 53 I CA 0.362 61.712 61.300 0.084 0.000 1.188 53 I CB 1.766 39.805 38.000 0.065 0.000 1.342 53 I HN 0.374 nan 8.210 nan 0.000 0.457 54 G N 3.254 112.095 108.800 0.068 0.000 2.376 54 G HA2 0.478 4.438 3.960 -0.000 0.000 0.302 54 G HA3 0.478 4.438 3.960 -0.000 0.000 0.302 54 G C -0.495 174.445 174.900 0.067 0.000 1.586 54 G CA -0.019 45.116 45.100 0.058 0.000 0.907 54 G HN 1.079 nan 8.290 nan 0.000 0.655 55 G N -0.451 108.386 108.800 0.062 0.000 2.601 55 G HA2 0.462 4.422 3.960 -0.000 0.000 0.252 55 G HA3 0.462 4.422 3.960 -0.000 0.000 0.252 55 G C 1.454 176.411 174.900 0.097 0.000 1.294 55 G CA 1.494 46.638 45.100 0.073 0.000 0.912 55 G HN 3.160 nan 8.290 nan 0.000 0.574 56 G N -2.151 106.729 108.800 0.133 0.000 2.716 56 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 56 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 56 G C 0.090 175.092 174.900 0.171 0.000 1.337 56 G CA 0.736 45.951 45.100 0.190 0.000 0.829 56 G HN 1.891 nan 8.290 nan 0.000 0.599 57 H N 0.986 120.122 119.070 0.110 0.000 2.942 57 H HA 0.003 4.559 4.556 -0.000 0.000 0.384 57 H C 1.838 177.198 175.328 0.053 0.000 1.438 57 H CA 1.332 57.412 56.048 0.054 0.000 1.453 57 H CB 0.714 30.485 29.762 0.015 0.000 1.451 57 H HN 0.661 nan 8.280 nan 0.000 0.604 58 K N 0.222 120.599 120.400 -0.039 0.000 2.007 58 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 58 K C -0.277 176.389 176.600 0.110 0.000 1.047 58 K CA 1.266 57.555 56.287 0.004 0.000 0.937 58 K CB 0.109 32.563 32.500 -0.078 0.000 0.718 58 K HN 0.734 nan 8.250 nan 0.000 0.438 59 Q N -0.715 119.197 119.800 0.187 0.000 2.584 59 Q HA -0.141 4.199 4.340 -0.000 0.000 0.235 59 Q C -1.445 174.634 176.000 0.132 0.000 1.360 59 Q CA 0.433 56.333 55.803 0.162 0.000 0.626 59 Q CB -1.660 27.169 28.738 0.153 0.000 0.753 59 Q HN 0.446 nan 8.270 nan 0.000 0.316 60 A N 3.211 126.111 122.820 0.132 0.000 2.325 60 A HA 0.709 5.028 4.320 -0.000 0.000 0.333 60 A C -1.224 176.457 177.584 0.162 0.000 1.155 60 A CA -0.504 51.611 52.037 0.130 0.000 0.814 60 A CB 0.931 19.990 19.000 0.099 0.000 1.206 60 A HN 0.565 nan 8.150 nan 0.000 0.482 61 Y N 2.390 122.702 120.300 0.020 0.000 2.308 61 Y HA 0.471 5.021 4.550 -0.000 0.000 0.329 61 Y C 0.350 176.232 175.900 -0.030 0.000 1.111 61 Y CA -0.776 57.324 58.100 0.000 0.000 1.179 61 Y CB 0.718 39.187 38.460 0.015 0.000 1.201 61 Y HN 0.626 nan 8.280 nan 0.000 0.483 62 R N 6.481 126.593 120.500 -0.646 0.000 2.474 62 R HA 0.225 4.565 4.340 -0.000 0.000 0.295 62 R C 0.577 176.302 176.300 -0.958 0.000 0.980 62 R CA -0.607 55.071 56.100 -0.703 0.000 0.934 62 R CB 1.167 30.927 30.300 -0.900 0.000 1.101 62 R HN 0.805 nan 8.270 nan 0.000 0.469 63 I N 0.798 121.107 120.570 -0.434 0.000 2.163 63 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 63 I C 0.538 176.496 176.117 -0.265 0.000 1.081 63 I CA 0.916 62.063 61.300 -0.256 0.000 1.353 63 I CB -0.261 37.750 38.000 0.020 0.000 1.054 63 I HN 0.331 nan 8.210 nan 0.000 0.407 64 V N 2.760 122.559 119.914 -0.191 0.000 3.497 64 V HA -0.203 3.917 4.120 -0.000 0.000 0.484 64 V C 0.021 175.856 176.094 -0.433 0.000 0.682 64 V CA 0.066 62.153 62.300 -0.354 0.000 2.014 64 V CB -1.085 30.346 31.823 -0.653 0.000 2.451 64 V HN 0.589 nan 8.190 nan 0.000 0.502 65 D N 5.231 125.483 120.400 -0.246 0.000 2.338 65 D HA 0.305 4.945 4.640 -0.000 0.000 0.255 65 D C 0.509 176.687 176.300 -0.204 0.000 1.237 65 D CA 0.053 53.968 54.000 -0.142 0.000 0.883 65 D CB 0.396 41.192 40.800 -0.006 0.000 1.087 65 D HN 0.374 nan 8.370 nan 0.000 0.485 66 F N 2.258 122.246 119.950 0.064 0.000 2.317 66 F HA 0.108 4.635 4.527 0.000 0.000 0.290 66 F C 2.296 178.126 175.800 0.051 0.000 1.075 66 F CA 0.052 58.086 58.000 0.057 0.000 1.380 66 F CB 0.266 39.296 39.000 0.050 0.000 1.093 66 F HN 0.257 nan 8.300 nan 0.000 0.524 67 K N 0.107 120.637 120.400 0.216 0.000 2.097 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 67 K C 0.044 176.701 176.600 0.096 0.000 1.050 67 K CA 0.630 56.996 56.287 0.132 0.000 0.938 67 K CB -0.060 32.497 32.500 0.094 0.000 0.718 67 K HN -0.045 nan 8.250 nan 0.000 0.442 68 R N 1.774 122.326 120.500 0.086 0.000 2.873 68 R HA -0.119 4.221 4.340 -0.000 0.000 0.281 68 R C -0.582 175.746 176.300 0.047 0.000 0.933 68 R CA 0.282 56.427 56.100 0.075 0.000 0.712 68 R CB -1.660 28.693 30.300 0.088 0.000 1.780 68 R HN 0.459 nan 8.270 nan 0.000 0.488 69 N N 1.933 120.641 118.700 0.014 0.000 1.828 69 N HA 0.181 4.921 4.740 -0.000 0.000 0.179 69 N C -0.095 175.380 175.510 -0.059 0.000 1.289 69 N CA -0.465 52.574 53.050 -0.018 0.000 1.010 69 N CB -0.021 38.446 38.487 -0.033 0.000 1.248 69 N HN 0.152 nan 8.380 nan 0.000 0.352 70 K N 1.570 121.888 120.400 -0.137 0.000 3.451 70 K HA -0.145 4.175 4.320 -0.000 0.000 0.273 70 K C -1.340 175.199 176.600 -0.102 0.000 0.944 70 K CA 0.564 56.707 56.287 -0.240 0.000 0.734 70 K CB -1.711 30.419 32.500 -0.616 0.000 1.437 70 K HN 0.496 nan 8.250 nan 0.000 0.454 71 D N 0.201 120.567 120.400 -0.057 0.000 2.348 71 D HA 0.375 5.015 4.640 -0.000 0.000 0.253 71 D C 1.468 177.761 176.300 -0.012 0.000 1.161 71 D CA 1.382 55.372 54.000 -0.017 0.000 0.876 71 D CB 0.867 41.659 40.800 -0.014 0.000 1.160 71 D HN 0.466 nan 8.370 nan 0.000 0.459 72 G N 2.461 111.267 108.800 0.011 0.000 2.490 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.214 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.214 72 G C 0.322 175.242 174.900 0.034 0.000 1.151 72 G CA -0.356 44.753 45.100 0.014 0.000 0.684 72 G HN 0.516 nan 8.290 nan 0.000 0.518 73 I N 3.592 124.186 120.570 0.039 0.000 2.581 73 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 73 I C -1.762 174.482 176.117 0.212 0.000 1.129 73 I CA -1.104 60.254 61.300 0.096 0.000 1.397 73 I CB 0.074 38.098 38.000 0.040 0.000 1.399 73 I HN 0.058 nan 8.210 nan 0.000 0.537 74 P HA 0.510 nan 4.420 nan 0.000 0.279 74 P C -0.609 176.703 177.300 0.020 0.000 1.282 74 P CA -0.304 62.843 63.100 0.078 0.000 0.788 74 P CB 0.969 32.678 31.700 0.015 0.000 1.139 75 A N -0.766 121.943 122.820 -0.185 0.000 2.581 75 A HA 0.566 4.886 4.320 -0.000 0.000 0.290 75 A C -0.469 176.959 177.584 -0.261 0.000 1.119 75 A CA -0.192 51.619 52.037 -0.376 0.000 0.670 75 A CB 0.757 19.159 19.000 -0.997 0.000 1.280 75 A HN 0.385 nan 8.150 nan 0.000 0.425 76 V N -1.290 118.473 119.914 -0.253 0.000 3.199 76 V HA 0.502 4.622 4.120 -0.000 0.000 0.331 76 V C 0.553 176.549 176.094 -0.164 0.000 1.446 76 V CA 0.412 62.609 62.300 -0.171 0.000 1.120 76 V CB -0.428 31.318 31.823 -0.128 0.000 1.051 76 V HN 2.486 nan 8.190 nan 0.000 0.495 77 V N 1.019 120.813 119.914 -0.200 0.000 5.239 77 V HA -0.284 3.836 4.120 -0.000 0.000 0.368 77 V C 1.251 177.260 176.094 -0.141 0.000 0.692 77 V CA 1.998 64.198 62.300 -0.168 0.000 1.396 77 V CB -0.910 30.840 31.823 -0.123 0.000 1.652 77 V HN 0.871 nan 8.190 nan 0.000 0.463 78 E N 5.897 125.996 120.200 -0.169 0.000 2.072 78 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 78 E C 1.017 177.550 176.600 -0.112 0.000 0.982 78 E CA 1.416 57.727 56.400 -0.147 0.000 0.803 78 E CB 0.173 29.758 29.700 -0.192 0.000 0.755 78 E HN 1.008 nan 8.360 nan 0.000 0.453 79 R N -0.689 119.741 120.500 -0.117 0.000 2.747 79 R HA 0.522 4.861 4.340 -0.000 0.000 0.272 79 R C -1.436 174.844 176.300 -0.032 0.000 1.032 79 R CA -0.804 55.257 56.100 -0.065 0.000 0.896 79 R CB 0.874 31.125 30.300 -0.081 0.000 1.253 79 R HN -0.134 nan 8.270 nan 0.000 0.461 80 L N 1.436 122.672 121.223 0.023 0.000 2.319 80 L HA 0.481 4.820 4.340 -0.000 0.000 0.281 80 L C -0.377 176.559 176.870 0.110 0.000 1.005 80 L CA -0.574 54.299 54.840 0.055 0.000 0.828 80 L CB 1.890 43.981 42.059 0.053 0.000 1.227 80 L HN 0.657 nan 8.230 nan 0.000 0.415 81 E N 1.458 121.734 120.200 0.128 0.000 2.284 81 E HA 0.310 4.659 4.350 -0.000 0.000 0.255 81 E C -1.556 175.143 176.600 0.166 0.000 1.052 81 E CA -0.776 55.736 56.400 0.187 0.000 0.904 81 E CB 1.879 31.706 29.700 0.212 0.000 1.217 81 E HN 0.341 nan 8.360 nan 0.000 0.438 82 Y N 1.278 121.612 120.300 0.057 0.000 2.331 82 Y HA 0.229 4.779 4.550 0.000 0.000 0.338 82 Y C -0.978 174.914 175.900 -0.014 0.000 0.976 82 Y CA -0.730 57.382 58.100 0.020 0.000 1.137 82 Y CB 1.022 39.495 38.460 0.022 0.000 1.172 82 Y HN 0.330 nan 8.280 nan 0.000 0.478 83 D N 7.309 127.507 120.400 -0.335 0.000 2.168 83 D HA 0.355 4.995 4.640 -0.000 0.000 0.246 83 D C -2.309 173.765 176.300 -0.376 0.000 1.050 83 D CA -2.643 51.212 54.000 -0.240 0.000 0.857 83 D CB 2.528 43.176 40.800 -0.252 0.000 1.169 83 D HN 0.339 nan 8.370 nan 0.000 0.453 84 P HA 0.115 nan 4.420 nan 0.000 0.245 84 P C -0.114 177.224 177.300 0.062 0.000 1.203 84 P CA 0.340 63.528 63.100 0.147 0.000 0.792 84 P CB 0.359 32.215 31.700 0.261 0.000 0.997 85 N N 0.054 118.776 118.700 0.037 0.000 2.270 85 N HA 0.058 4.798 4.740 -0.000 0.000 0.198 85 N C 0.438 175.973 175.510 0.042 0.000 1.117 85 N CA 0.001 53.103 53.050 0.088 0.000 0.845 85 N CB 0.016 38.628 38.487 0.209 0.000 0.980 85 N HN 0.254 nan 8.380 nan 0.000 0.486 86 R N -1.940 118.533 120.500 -0.045 0.000 2.690 86 R HA 0.347 4.687 4.340 -0.000 0.000 0.269 86 R C -0.141 176.048 176.300 -0.185 0.000 1.037 86 R CA -0.537 55.517 56.100 -0.077 0.000 0.877 86 R CB 0.451 30.729 30.300 -0.037 0.000 1.255 86 R HN -0.036 nan 8.270 nan 0.000 0.467 87 S N 0.491 116.056 115.700 -0.225 0.000 2.436 87 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 87 S C 1.220 175.614 174.600 -0.343 0.000 1.014 87 S CA 0.299 58.245 58.200 -0.424 0.000 0.950 87 S CB -0.186 62.622 63.200 -0.653 0.000 0.784 87 S HN 0.792 nan 8.310 nan 0.000 0.504 88 A N 1.985 124.670 122.820 -0.225 0.000 2.492 88 A HA 0.345 4.665 4.320 -0.000 0.000 0.236 88 A C 0.417 177.900 177.584 -0.169 0.000 1.078 88 A CA -0.191 51.755 52.037 -0.153 0.000 0.773 88 A CB -0.203 18.746 19.000 -0.085 0.000 1.023 88 A HN 0.618 nan 8.150 nan 0.000 0.504 89 N N -0.890 117.746 118.700 -0.107 0.000 2.604 89 N HA 0.617 5.357 4.740 -0.000 0.000 0.297 89 N C -1.037 174.438 175.510 -0.058 0.000 1.266 89 N CA -0.768 52.226 53.050 -0.093 0.000 0.961 89 N CB 0.658 39.128 38.487 -0.028 0.000 1.166 89 N HN 0.448 nan 8.380 nan 0.000 0.601 90 I N 0.387 120.944 120.570 -0.021 0.000 2.828 90 I HA 0.464 4.634 4.170 -0.000 0.000 0.302 90 I C -0.869 175.295 176.117 0.078 0.000 1.101 90 I CA -0.745 60.563 61.300 0.014 0.000 1.031 90 I CB 1.673 39.650 38.000 -0.039 0.000 1.231 90 I HN 0.521 nan 8.210 nan 0.000 0.427 91 A N 5.502 128.383 122.820 0.102 0.000 2.340 91 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 91 A C -1.107 176.468 177.584 -0.014 0.000 1.195 91 A CA -0.486 51.574 52.037 0.039 0.000 0.769 91 A CB 0.857 19.854 19.000 -0.004 0.000 1.163 91 A HN 0.503 nan 8.150 nan 0.000 0.472 92 L N 3.693 124.849 121.223 -0.111 0.000 2.367 92 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 92 L C 0.776 177.461 176.870 -0.308 0.000 1.129 92 L CA 0.572 55.204 54.840 -0.347 0.000 0.839 92 L CB 1.388 43.190 42.059 -0.427 0.000 1.133 92 L HN 0.495 nan 8.230 nan 0.000 0.453 93 V N 5.756 125.457 119.914 -0.355 0.000 2.911 93 V HA 0.301 4.420 4.120 -0.000 0.000 0.237 93 V C -0.009 175.859 176.094 -0.377 0.000 1.156 93 V CA 0.245 62.341 62.300 -0.340 0.000 1.180 93 V CB 0.263 31.870 31.823 -0.361 0.000 0.932 93 V HN 0.855 nan 8.190 nan 0.000 0.483 94 L N 0.552 121.557 121.223 -0.363 0.000 2.883 94 L HA -0.211 4.128 4.340 -0.000 0.000 0.559 94 L C -1.505 175.193 176.870 -0.287 0.000 1.001 94 L CA 0.623 55.305 54.840 -0.264 0.000 1.291 94 L CB -1.236 40.686 42.059 -0.228 0.000 1.557 94 L HN 0.365 nan 8.230 nan 0.000 0.761 95 Y N 5.371 125.611 120.300 -0.100 0.000 2.376 95 Y HA 0.400 4.950 4.550 -0.000 0.000 0.325 95 Y C 1.579 177.445 175.900 -0.057 0.000 1.199 95 Y CA -0.474 57.584 58.100 -0.070 0.000 1.206 95 Y CB 0.927 39.352 38.460 -0.058 0.000 1.229 95 Y HN 0.530 nan 8.280 nan 0.000 0.480 96 K N 0.931 121.398 120.400 0.112 0.000 2.160 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 96 K C 1.013 177.640 176.600 0.046 0.000 1.047 96 K CA 1.646 57.962 56.287 0.049 0.000 0.930 96 K CB -0.352 32.172 32.500 0.039 0.000 0.720 96 K HN 0.834 nan 8.250 nan 0.000 0.450 97 D N -0.713 119.727 120.400 0.068 0.000 2.363 97 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 97 D C 0.834 177.152 176.300 0.031 0.000 1.020 97 D CA 0.816 54.836 54.000 0.033 0.000 0.892 97 D CB -0.229 40.577 40.800 0.011 0.000 0.900 97 D HN 0.200 nan 8.370 nan 0.000 0.531 98 G N 0.361 109.188 108.800 0.044 0.000 2.204 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 98 G C -0.365 174.557 174.900 0.038 0.000 1.062 98 G CA 0.102 45.218 45.100 0.028 0.000 0.798 98 G HN 0.575 nan 8.290 nan 0.000 0.496 99 E N 0.135 120.378 120.200 0.072 0.000 2.234 99 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 99 E C 0.165 176.834 176.600 0.115 0.000 0.877 99 E CA -1.068 55.379 56.400 0.078 0.000 0.758 99 E CB 0.982 30.706 29.700 0.040 0.000 1.170 99 E HN 0.228 nan 8.360 nan 0.000 0.415 100 R N 3.265 123.779 120.500 0.022 0.000 2.486 100 R HA 0.577 4.917 4.340 -0.000 0.000 0.286 100 R C -0.077 176.191 176.300 -0.054 0.000 0.999 100 R CA -0.547 55.473 56.100 -0.135 0.000 0.993 100 R CB 1.457 31.468 30.300 -0.483 0.000 1.084 100 R HN 0.582 nan 8.270 nan 0.000 0.487 101 R N 0.989 121.408 120.500 -0.135 0.000 2.680 101 R HA 0.273 4.613 4.340 -0.000 0.000 0.269 101 R C -1.372 174.811 176.300 -0.194 0.000 1.026 101 R CA -0.833 55.225 56.100 -0.069 0.000 0.889 101 R CB 1.623 31.998 30.300 0.125 0.000 1.241 101 R HN 0.408 nan 8.270 nan 0.000 0.463 102 Y N 1.449 121.716 120.300 -0.056 0.000 2.316 102 Y HA 0.412 4.961 4.550 -0.000 0.000 0.331 102 Y C 0.099 175.915 175.900 -0.141 0.000 1.083 102 Y CA -0.092 57.943 58.100 -0.109 0.000 1.206 102 Y CB 0.786 39.167 38.460 -0.131 0.000 1.195 102 Y HN 0.349 nan 8.280 nan 0.000 0.497 103 I N 2.764 123.371 120.570 0.061 0.000 2.828 103 I HA 0.238 4.408 4.170 -0.000 0.000 0.302 103 I C 0.058 176.178 176.117 0.004 0.000 1.101 103 I CA -0.637 60.657 61.300 -0.010 0.000 1.031 103 I CB 1.433 39.427 38.000 -0.009 0.000 1.231 103 I HN 0.444 nan 8.210 nan 0.000 0.427 104 L N 4.281 125.513 121.223 0.014 0.000 1.953 104 L HA 0.189 4.529 4.340 -0.000 0.000 0.246 104 L C 0.427 177.345 176.870 0.080 0.000 1.050 104 L CA 1.857 56.733 54.840 0.061 0.000 1.041 104 L CB -0.573 41.581 42.059 0.159 0.000 0.983 104 L HN 0.828 nan 8.230 nan 0.000 0.478 105 A N -1.876 121.042 122.820 0.163 0.000 1.757 105 A HA 0.342 4.662 4.320 -0.000 0.000 0.239 105 A C -2.429 175.287 177.584 0.220 0.000 1.739 105 A CA -0.834 51.285 52.037 0.138 0.000 1.801 105 A CB -1.194 17.844 19.000 0.063 0.000 0.739 105 A HN 0.279 nan 8.150 nan 0.000 0.864 106 P HA -0.162 nan 4.420 nan 0.000 0.275 106 P C 0.717 178.138 177.300 0.202 0.000 1.255 106 P CA 0.360 63.690 63.100 0.383 0.000 0.843 106 P CB 0.707 32.385 31.700 -0.038 0.000 0.948 107 K N -0.191 120.314 120.400 0.175 0.000 2.365 107 K HA 0.003 4.323 4.320 -0.000 0.000 0.197 107 K C 1.952 178.585 176.600 0.056 0.000 1.042 107 K CA 1.310 57.657 56.287 0.101 0.000 0.987 107 K CB -0.679 31.874 32.500 0.089 0.000 0.779 107 K HN 0.592 nan 8.250 nan 0.000 0.484 108 G N 1.910 110.733 108.800 0.038 0.000 2.595 108 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.213 108 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.213 108 G C 1.132 176.039 174.900 0.011 0.000 1.141 108 G CA 0.421 45.530 45.100 0.015 0.000 0.806 108 G HN 0.296 nan 8.290 nan 0.000 0.530 109 L N -1.615 119.617 121.223 0.014 0.000 4.244 109 L HA -0.369 3.971 4.340 -0.000 0.000 0.053 109 L C 0.379 177.245 176.870 -0.007 0.000 3.539 109 L CA 2.308 57.153 54.840 0.009 0.000 1.401 109 L CB -2.207 39.869 42.059 0.028 0.000 3.057 109 L HN 0.363 nan 8.230 nan 0.000 0.787 110 K N 0.680 121.080 120.400 -0.001 0.000 7.454 110 K HA -0.022 4.298 4.320 -0.000 0.000 0.649 110 K C 0.013 176.600 176.600 -0.022 0.000 2.590 110 K CA 0.882 57.165 56.287 -0.007 0.000 1.946 110 K CB -0.407 32.088 32.500 -0.009 0.000 2.011 110 K HN 1.064 nan 8.250 nan 0.000 0.289 111 A N 2.149 124.956 122.820 -0.021 0.000 2.401 111 A HA 0.583 4.903 4.320 -0.000 0.000 0.259 111 A C 1.354 178.914 177.584 -0.038 0.000 1.103 111 A CA 1.097 53.111 52.037 -0.037 0.000 0.789 111 A CB 0.747 19.728 19.000 -0.032 0.000 1.035 111 A HN 1.368 nan 8.150 nan 0.000 0.491 112 G N 1.902 110.670 108.800 -0.053 0.000 2.391 112 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.204 112 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.204 112 G C 0.026 174.893 174.900 -0.055 0.000 1.012 112 G CA 0.152 45.222 45.100 -0.049 0.000 0.651 112 G HN 0.777 nan 8.290 nan 0.000 0.494 113 D N 1.087 121.454 120.400 -0.055 0.000 2.390 113 D HA 0.481 5.121 4.640 -0.000 0.000 0.236 113 D C 0.552 176.807 176.300 -0.076 0.000 1.189 113 D CA 0.639 54.605 54.000 -0.058 0.000 0.887 113 D CB 0.664 41.432 40.800 -0.054 0.000 1.198 113 D HN 0.446 nan 8.370 nan 0.000 0.444 114 Q N 0.420 120.179 119.800 -0.070 0.000 2.309 114 Q HA 0.576 4.916 4.340 -0.000 0.000 0.264 114 Q C -1.311 174.640 176.000 -0.082 0.000 1.008 114 Q CA -0.574 55.182 55.803 -0.079 0.000 0.853 114 Q CB 1.245 29.949 28.738 -0.058 0.000 1.314 114 Q HN 0.252 nan 8.270 nan 0.000 0.448 115 I N 2.020 122.528 120.570 -0.104 0.000 2.785 115 I HA 0.522 4.691 4.170 -0.000 0.000 0.302 115 I C -1.051 175.033 176.117 -0.055 0.000 1.069 115 I CA -0.418 60.826 61.300 -0.094 0.000 1.045 115 I CB 2.174 40.090 38.000 -0.140 0.000 1.236 115 I HN 0.703 nan 8.210 nan 0.000 0.429 116 Q N 2.283 122.075 119.800 -0.013 0.000 2.479 116 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 116 Q C -1.772 174.252 176.000 0.040 0.000 0.989 116 Q CA -0.513 55.311 55.803 0.036 0.000 0.864 116 Q CB 2.183 30.933 28.738 0.021 0.000 1.444 116 Q HN 0.781 nan 8.270 nan 0.000 0.388 117 S N 0.746 116.485 115.700 0.065 0.000 2.570 117 S HA 1.029 5.499 4.470 -0.000 0.000 0.286 117 S C -0.205 174.414 174.600 0.031 0.000 1.099 117 S CA -0.037 58.190 58.200 0.046 0.000 0.913 117 S CB 2.102 65.340 63.200 0.063 0.000 1.085 117 S HN 1.275 nan 8.310 nan 0.000 0.480 118 G N 0.048 108.859 108.800 0.019 0.000 2.428 118 G HA2 0.201 4.161 3.960 -0.000 0.000 0.681 118 G HA3 0.201 4.161 3.960 -0.000 0.000 0.681 118 G C 0.285 175.189 174.900 0.006 0.000 1.340 118 G CA -0.023 45.083 45.100 0.010 0.000 0.915 118 G HN 1.905 nan 8.290 nan 0.000 0.645 119 V N -1.044 118.871 119.914 0.002 0.000 2.277 119 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 119 V C 2.502 178.596 176.094 0.000 0.000 1.067 119 V CA 2.883 65.183 62.300 0.000 0.000 1.047 119 V CB -1.213 30.609 31.823 -0.003 0.000 0.649 119 V HN 0.990 nan 8.190 nan 0.000 0.447 120 D N 2.798 123.198 120.400 0.001 0.000 2.225 120 D HA -0.162 4.478 4.640 -0.000 0.000 0.229 120 D C 1.153 177.454 176.300 0.001 0.000 1.096 120 D CA 1.265 55.266 54.000 0.000 0.000 0.964 120 D CB -1.071 39.730 40.800 0.001 0.000 1.336 120 D HN 1.359 nan 8.370 nan 0.000 0.511 121 A N 0.815 123.637 122.820 0.003 0.000 1.433 121 A HA 0.117 4.437 4.320 -0.000 0.000 0.259 121 A C 0.438 178.020 177.584 -0.003 0.000 1.145 121 A CA 0.479 52.517 52.037 0.002 0.000 1.127 121 A CB -1.170 17.834 19.000 0.005 0.000 0.894 121 A HN 0.980 nan 8.150 nan 0.000 0.158 122 A N 3.922 126.738 122.820 -0.006 0.000 2.450 122 A HA 0.496 4.816 4.320 -0.000 0.000 0.255 122 A C 0.859 178.436 177.584 -0.012 0.000 1.096 122 A CA 0.232 52.264 52.037 -0.009 0.000 0.778 122 A CB 0.131 19.124 19.000 -0.011 0.000 1.031 122 A HN 2.111 nan 8.150 nan 0.000 0.494 123 I N 2.799 123.362 120.570 -0.011 0.000 2.691 123 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 123 I C -0.055 176.050 176.117 -0.020 0.000 1.143 123 I CA 0.672 61.963 61.300 -0.014 0.000 1.364 123 I CB -0.413 37.581 38.000 -0.010 0.000 1.435 123 I HN 0.669 nan 8.210 nan 0.000 0.551 124 K N 9.433 129.816 120.400 -0.029 0.000 2.498 124 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 124 K C -2.862 173.706 176.600 -0.052 0.000 0.933 124 K CA -1.788 54.477 56.287 -0.035 0.000 0.806 124 K CB 2.415 34.895 32.500 -0.033 0.000 1.301 124 K HN 0.257 nan 8.250 nan 0.000 0.432 125 P HA -0.032 nan 4.420 nan 0.000 0.256 125 P C 0.422 177.651 177.300 -0.118 0.000 1.173 125 P CA 1.430 64.483 63.100 -0.079 0.000 0.768 125 P CB 0.211 31.880 31.700 -0.052 0.000 0.758 126 G N 2.423 111.103 108.800 -0.199 0.000 2.184 126 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 126 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 126 G C 0.141 174.951 174.900 -0.151 0.000 0.995 126 G CA -0.518 44.442 45.100 -0.234 0.000 0.651 126 G HN 0.536 nan 8.290 nan 0.000 0.511 127 N N 0.939 119.576 118.700 -0.105 0.000 2.509 127 N HA 0.584 5.324 4.740 -0.000 0.000 0.287 127 N C 0.034 175.523 175.510 -0.035 0.000 1.121 127 N CA 0.255 53.272 53.050 -0.054 0.000 0.977 127 N CB 1.268 39.733 38.487 -0.037 0.000 1.167 127 N HN 0.162 nan 8.380 nan 0.000 0.476 128 T N 1.314 115.866 114.554 -0.003 0.000 2.934 128 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 128 T C -0.052 174.657 174.700 0.016 0.000 1.005 128 T CA -0.404 61.706 62.100 0.017 0.000 1.041 128 T CB 0.838 69.730 68.868 0.040 0.000 1.042 128 T HN 0.258 nan 8.240 nan 0.000 0.505 129 L N 2.429 123.664 121.223 0.020 0.000 2.982 129 L HA 0.280 4.620 4.340 -0.000 0.000 0.262 129 L C -2.776 174.103 176.870 0.015 0.000 0.932 129 L CA -1.803 53.046 54.840 0.014 0.000 1.058 129 L CB 2.563 44.627 42.059 0.008 0.000 1.665 129 L HN 0.433 nan 8.230 nan 0.000 0.499 130 P HA 0.091 nan 4.420 nan 0.000 0.263 130 P C 0.674 177.978 177.300 0.006 0.000 1.175 130 P CA 0.335 63.438 63.100 0.005 0.000 0.761 130 P CB 0.551 32.249 31.700 -0.003 0.000 0.794 131 M N 2.101 121.706 119.600 0.008 0.000 2.358 131 M HA -0.179 4.300 4.480 -0.000 0.000 0.264 131 M C 1.976 178.281 176.300 0.008 0.000 1.064 131 M CA 1.272 56.580 55.300 0.014 0.000 1.093 131 M CB -0.285 32.328 32.600 0.021 0.000 1.401 131 M HN 0.244 nan 8.290 nan 0.000 0.440 132 R N 1.751 122.250 120.500 -0.002 0.000 2.139 132 R HA -0.127 4.212 4.340 -0.000 0.000 0.243 132 R C 0.257 176.557 176.300 -0.001 0.000 1.145 132 R CA 1.502 57.599 56.100 -0.006 0.000 0.976 132 R CB -0.591 29.699 30.300 -0.017 0.000 0.866 132 R HN 0.343 nan 8.270 nan 0.000 0.449 133 N N 0.153 118.854 118.700 0.001 0.000 2.453 133 N HA 0.198 4.938 4.740 -0.000 0.000 0.270 133 N C -0.859 174.653 175.510 0.004 0.000 1.195 133 N CA 0.061 53.112 53.050 0.002 0.000 0.902 133 N CB 0.514 39.001 38.487 -0.000 0.000 1.186 133 N HN 0.204 nan 8.380 nan 0.000 0.510 134 I N 0.791 121.365 120.570 0.008 0.000 2.468 134 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 134 I C -2.381 173.743 176.117 0.011 0.000 1.038 134 I CA -2.176 59.130 61.300 0.010 0.000 1.083 134 I CB 2.289 40.298 38.000 0.015 0.000 1.223 134 I HN -0.308 nan 8.210 nan 0.000 0.443 135 P HA -0.079 nan 4.420 nan 0.000 0.259 135 P C -0.242 177.065 177.300 0.013 0.000 1.155 135 P CA 0.022 63.127 63.100 0.009 0.000 0.759 135 P CB 0.164 31.867 31.700 0.004 0.000 0.753 136 V N 3.678 123.602 119.914 0.015 0.000 2.434 136 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 136 V C 1.630 177.734 176.094 0.017 0.000 1.005 136 V CA 1.671 63.983 62.300 0.020 0.000 1.089 136 V CB -0.413 31.422 31.823 0.021 0.000 0.978 136 V HN 1.038 nan 8.190 nan 0.000 0.474 137 G N 3.285 112.097 108.800 0.020 0.000 2.551 137 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.186 137 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.186 137 G C 0.314 175.220 174.900 0.010 0.000 1.002 137 G CA 0.027 45.136 45.100 0.015 0.000 0.723 137 G HN 0.656 nan 8.290 nan 0.000 0.481 138 S N 0.563 116.271 115.700 0.013 0.000 2.589 138 S HA 0.458 4.928 4.470 -0.000 0.000 0.265 138 S C 1.648 176.260 174.600 0.020 0.000 1.342 138 S CA 0.760 58.966 58.200 0.010 0.000 1.005 138 S CB 1.393 64.601 63.200 0.012 0.000 0.909 138 S HN 0.828 nan 8.310 nan 0.000 0.555 139 T N -2.494 112.070 114.554 0.015 0.000 3.018 139 T HA 0.273 4.623 4.350 -0.000 0.000 0.246 139 T C 0.276 175.039 174.700 0.105 0.000 1.026 139 T CA -0.026 62.089 62.100 0.025 0.000 1.081 139 T CB -0.475 68.345 68.868 -0.080 0.000 0.970 139 T HN 0.553 nan 8.240 nan 0.000 0.475 140 V N 2.992 122.970 119.914 0.107 0.000 3.607 140 V HA -0.217 3.903 4.120 -0.000 0.000 0.511 140 V C 0.822 177.061 176.094 0.243 0.000 0.682 140 V CA 0.062 62.449 62.300 0.145 0.000 2.061 140 V CB -1.559 30.329 31.823 0.109 0.000 2.480 140 V HN 0.693 nan 8.190 nan 0.000 0.511 141 H N 3.231 122.345 119.070 0.073 0.000 2.161 141 H HA 0.066 4.622 4.556 -0.000 0.000 0.226 141 H C 1.248 176.619 175.328 0.072 0.000 1.597 141 H CA 0.303 56.399 56.048 0.080 0.000 1.461 141 H CB 0.322 30.128 29.762 0.073 0.000 1.718 141 H HN 0.936 nan 8.280 nan 0.000 0.655 142 N N 0.886 119.710 118.700 0.208 0.000 2.417 142 N HA -0.001 4.739 4.740 -0.000 0.000 0.272 142 N C -1.294 174.279 175.510 0.106 0.000 1.304 142 N CA -0.091 53.031 53.050 0.121 0.000 0.906 142 N CB 0.306 38.898 38.487 0.175 0.000 1.135 142 N HN 0.066 nan 8.380 nan 0.000 0.483 143 V N 2.611 122.558 119.914 0.055 0.000 2.407 143 V HA 0.170 4.290 4.120 -0.000 0.000 0.278 143 V C 0.748 176.851 176.094 0.015 0.000 1.037 143 V CA -0.809 61.517 62.300 0.044 0.000 0.900 143 V CB 0.898 32.740 31.823 0.033 0.000 0.983 143 V HN 0.745 nan 8.190 nan 0.000 0.459 144 E N 2.975 123.188 120.200 0.021 0.000 2.422 144 E HA 0.148 4.498 4.350 -0.000 0.000 0.260 144 E C 0.424 177.013 176.600 -0.019 0.000 1.108 144 E CA 0.052 56.452 56.400 0.001 0.000 0.943 144 E CB 0.813 30.519 29.700 0.010 0.000 0.961 144 E HN 0.609 nan 8.360 nan 0.000 0.443 145 M N 0.490 120.067 119.600 -0.038 0.000 2.838 145 M HA 0.088 4.567 4.480 -0.000 0.000 0.251 145 M C 0.005 176.259 176.300 -0.077 0.000 1.393 145 M CA 0.594 55.855 55.300 -0.065 0.000 1.196 145 M CB 0.624 33.177 32.600 -0.079 0.000 1.276 145 M HN 0.180 nan 8.290 nan 0.000 0.541 146 K N 2.209 122.575 120.400 -0.057 0.000 2.307 146 K HA 0.350 4.669 4.320 -0.000 0.000 0.263 146 K C -2.487 174.097 176.600 -0.027 0.000 0.973 146 K CA -1.925 54.334 56.287 -0.048 0.000 0.846 146 K CB 1.234 33.710 32.500 -0.041 0.000 1.100 146 K HN -0.057 nan 8.250 nan 0.000 0.438 147 P HA -0.176 nan 4.420 nan 0.000 0.259 147 P C 0.626 177.921 177.300 -0.008 0.000 1.163 147 P CA 1.235 64.325 63.100 -0.017 0.000 0.760 147 P CB 0.609 32.294 31.700 -0.027 0.000 0.762 148 G N 2.881 111.682 108.800 0.002 0.000 2.284 148 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 148 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 148 G C 1.125 176.036 174.900 0.017 0.000 1.009 148 G CA 0.415 45.520 45.100 0.009 0.000 0.625 148 G HN 0.575 nan 8.290 nan 0.000 0.501 149 K N 0.379 120.785 120.400 0.010 0.000 1.965 149 K HA 0.221 4.541 4.320 -0.000 0.000 0.218 149 K C 2.069 178.687 176.600 0.030 0.000 1.048 149 K CA 2.554 58.847 56.287 0.011 0.000 0.960 149 K CB -0.389 32.106 32.500 -0.008 0.000 0.732 149 K HN 1.008 nan 8.250 nan 0.000 0.444 150 G N -1.976 106.842 108.800 0.030 0.000 4.378 150 G HA2 0.188 4.148 3.960 -0.000 0.000 0.214 150 G HA3 0.188 4.148 3.960 -0.000 0.000 0.214 150 G C -0.061 174.877 174.900 0.063 0.000 0.740 150 G CA 0.121 45.263 45.100 0.070 0.000 0.826 150 G HN 0.715 nan 8.290 nan 0.000 0.549 151 G N -0.194 108.607 108.800 0.001 0.000 3.172 151 G HA2 0.177 4.137 3.960 -0.000 0.000 0.686 151 G HA3 0.177 4.137 3.960 -0.000 0.000 0.686 151 G C -0.114 174.699 174.900 -0.144 0.000 1.009 151 G CA 0.387 45.474 45.100 -0.021 0.000 0.787 151 G HN 0.711 nan 8.290 nan 0.000 0.559 152 Q N 0.202 119.930 119.800 -0.120 0.000 2.106 152 Q HA 0.250 4.590 4.340 -0.000 0.000 0.230 152 Q C 1.090 177.021 176.000 -0.115 0.000 0.720 152 Q CA -0.130 55.575 55.803 -0.163 0.000 0.899 152 Q CB 0.720 29.380 28.738 -0.130 0.000 1.232 152 Q HN 0.646 nan 8.270 nan 0.000 0.461 153 L N 1.177 122.359 121.223 -0.069 0.000 2.350 153 L HA 0.657 4.997 4.340 -0.000 0.000 0.275 153 L C 0.264 177.107 176.870 -0.044 0.000 1.099 153 L CA -0.562 54.247 54.840 -0.050 0.000 0.808 153 L CB 0.797 42.840 42.059 -0.028 0.000 1.149 153 L HN 0.207 nan 8.230 nan 0.000 0.442 154 A N 2.551 125.337 122.820 -0.057 0.000 2.475 154 A HA -0.157 4.163 4.320 -0.000 0.000 0.295 154 A C 1.053 178.592 177.584 -0.074 0.000 1.457 154 A CA 0.458 52.454 52.037 -0.068 0.000 0.734 154 A CB -1.109 17.867 19.000 -0.039 0.000 1.118 154 A HN 0.843 nan 8.150 nan 0.000 0.400 155 R N -0.272 120.182 120.500 -0.076 0.000 2.397 155 R HA 0.178 4.518 4.340 -0.000 0.000 0.241 155 R C 0.767 177.028 176.300 -0.065 0.000 0.914 155 R CA 0.775 56.843 56.100 -0.053 0.000 1.071 155 R CB 0.569 30.829 30.300 -0.066 0.000 1.116 155 R HN 0.793 nan 8.270 nan 0.000 0.524 156 S N 0.378 116.025 115.700 -0.089 0.000 2.549 156 S HA 0.515 4.985 4.470 -0.000 0.000 0.297 156 S C -0.165 174.371 174.600 -0.107 0.000 1.115 156 S CA -0.568 57.574 58.200 -0.097 0.000 1.059 156 S CB 1.483 64.635 63.200 -0.080 0.000 1.046 156 S HN 0.303 nan 8.310 nan 0.000 0.506 157 A N 2.476 125.213 122.820 -0.139 0.000 2.522 157 A HA 0.401 4.721 4.320 -0.000 0.000 0.275 157 A C 1.515 179.082 177.584 -0.029 0.000 1.058 157 A CA 0.821 52.790 52.037 -0.113 0.000 0.880 157 A CB -1.872 16.990 19.000 -0.230 0.000 0.946 157 A HN 2.163 nan 8.150 nan 0.000 0.526 158 G N 1.824 110.619 108.800 -0.009 0.000 2.218 158 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 158 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 158 G C 0.682 175.598 174.900 0.027 0.000 0.994 158 G CA 0.586 45.715 45.100 0.048 0.000 0.637 158 G HN 2.018 nan 8.290 nan 0.000 0.505 159 T N -0.641 113.869 114.554 -0.074 0.000 2.701 159 T HA 0.588 4.938 4.350 -0.000 0.000 0.303 159 T C -0.136 174.513 174.700 -0.084 0.000 1.030 159 T CA 0.869 62.847 62.100 -0.202 0.000 1.010 159 T CB 1.391 70.163 68.868 -0.159 0.000 1.007 159 T HN 1.922 nan 8.240 nan 0.000 0.532 160 Y N -3.304 116.984 120.300 -0.021 0.000 2.643 160 Y HA 0.512 5.062 4.550 -0.000 0.000 0.347 160 Y C -1.960 173.948 175.900 0.014 0.000 1.208 160 Y CA -1.871 56.230 58.100 0.003 0.000 1.245 160 Y CB 0.087 38.562 38.460 0.024 0.000 1.369 160 Y HN 0.551 nan 8.280 nan 0.000 0.487 161 V N 3.418 123.481 119.914 0.249 0.000 2.448 161 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 161 V C -0.350 175.854 176.094 0.184 0.000 1.025 161 V CA -0.703 61.702 62.300 0.174 0.000 0.859 161 V CB 1.561 33.436 31.823 0.086 0.000 0.988 161 V HN 0.854 nan 8.190 nan 0.000 0.431 162 Q N 3.930 123.835 119.800 0.175 0.000 2.267 162 Q HA 0.433 4.772 4.340 -0.000 0.000 0.255 162 Q C -0.675 175.374 176.000 0.081 0.000 0.923 162 Q CA -0.601 55.271 55.803 0.115 0.000 0.925 162 Q CB 1.160 29.961 28.738 0.105 0.000 1.195 162 Q HN 0.613 nan 8.270 nan 0.000 0.417 163 I N 4.551 125.159 120.570 0.064 0.000 2.529 163 I HA -0.025 4.144 4.170 -0.000 0.000 0.284 163 I C 0.817 176.963 176.117 0.047 0.000 1.082 163 I CA 0.189 61.521 61.300 0.054 0.000 1.406 163 I CB 1.203 39.231 38.000 0.046 0.000 1.405 163 I HN 0.622 nan 8.210 nan 0.000 0.548 164 V N 3.863 123.805 119.914 0.047 0.000 3.359 164 V HA 0.454 4.574 4.120 -0.000 0.000 0.245 164 V C 0.487 176.603 176.094 0.038 0.000 1.247 164 V CA 0.311 62.635 62.300 0.041 0.000 1.145 164 V CB 0.435 32.283 31.823 0.041 0.000 0.906 164 V HN 0.860 nan 8.190 nan 0.000 0.464 165 A N 1.184 124.030 122.820 0.043 0.000 2.594 165 A HA 0.743 5.063 4.320 -0.000 0.000 0.296 165 A C -0.221 177.394 177.584 0.052 0.000 1.056 165 A CA -0.275 51.787 52.037 0.042 0.000 0.693 165 A CB 1.105 20.128 19.000 0.040 0.000 1.278 165 A HN 0.371 nan 8.150 nan 0.000 0.408 166 R N 1.291 121.820 120.500 0.048 0.000 2.659 166 R HA 0.231 4.571 4.340 -0.000 0.000 0.418 166 R C -0.496 175.837 176.300 0.055 0.000 1.076 166 R CA 0.102 56.235 56.100 0.055 0.000 1.093 166 R CB 0.071 30.395 30.300 0.039 0.000 1.400 166 R HN 0.745 nan 8.270 nan 0.000 0.583 167 D N 0.823 121.257 120.400 0.057 0.000 2.390 167 D HA 0.248 4.888 4.640 -0.000 0.000 0.236 167 D C 0.727 177.074 176.300 0.077 0.000 1.189 167 D CA 1.360 55.393 54.000 0.055 0.000 0.887 167 D CB 0.536 41.366 40.800 0.050 0.000 1.198 167 D HN 0.358 nan 8.370 nan 0.000 0.444 168 G N 0.457 109.297 108.800 0.066 0.000 2.645 168 G HA2 0.020 3.980 3.960 -0.000 0.000 0.246 168 G HA3 0.020 3.980 3.960 -0.000 0.000 0.246 168 G C 0.547 175.475 174.900 0.047 0.000 1.322 168 G CA 1.070 46.219 45.100 0.081 0.000 0.898 168 G HN 1.295 nan 8.290 nan 0.000 0.573 169 A N -0.997 121.832 122.820 0.016 0.000 2.275 169 A HA 0.606 4.926 4.320 -0.000 0.000 0.212 169 A C 0.492 177.931 177.584 -0.243 0.000 1.201 169 A CA 0.699 52.665 52.037 -0.118 0.000 0.843 169 A CB -0.014 18.877 19.000 -0.182 0.000 0.873 169 A HN 0.693 nan 8.150 nan 0.000 0.492 170 Y N -1.113 119.210 120.300 0.037 0.000 2.420 170 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 170 Y C 0.241 176.162 175.900 0.035 0.000 1.094 170 Y CA -0.887 57.238 58.100 0.042 0.000 1.126 170 Y CB 1.819 40.323 38.460 0.073 0.000 1.217 170 Y HN -0.047 nan 8.280 nan 0.000 0.462 171 V N 0.888 120.928 119.914 0.209 0.000 2.716 171 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 171 V C 0.034 176.205 176.094 0.130 0.000 1.053 171 V CA -0.882 61.495 62.300 0.129 0.000 0.984 171 V CB 1.502 33.378 31.823 0.087 0.000 1.021 171 V HN 0.808 nan 8.190 nan 0.000 0.467 172 T N 3.878 118.487 114.554 0.092 0.000 2.779 172 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 172 T C -1.039 173.697 174.700 0.061 0.000 0.987 172 T CA -0.461 61.683 62.100 0.074 0.000 0.966 172 T CB 0.729 69.634 68.868 0.062 0.000 0.933 172 T HN 0.291 nan 8.240 nan 0.000 0.442 173 L N 3.730 124.987 121.223 0.057 0.000 2.334 173 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 173 L C 0.357 177.255 176.870 0.047 0.000 1.013 173 L CA -0.825 54.047 54.840 0.053 0.000 0.816 173 L CB 1.662 43.750 42.059 0.049 0.000 1.278 173 L HN 0.795 nan 8.230 nan 0.000 0.431 174 R N 2.322 122.855 120.500 0.054 0.000 2.280 174 R HA 0.511 4.851 4.340 -0.000 0.000 0.326 174 R C -0.765 175.562 176.300 0.044 0.000 1.080 174 R CA -0.585 55.545 56.100 0.050 0.000 1.002 174 R CB 0.117 30.455 30.300 0.063 0.000 1.136 174 R HN 0.353 nan 8.270 nan 0.000 0.509 175 L N 2.908 124.143 121.223 0.020 0.000 2.461 175 L HA 0.174 4.514 4.340 -0.000 0.000 0.259 175 L C 1.864 178.710 176.870 -0.040 0.000 1.248 175 L CA 0.339 55.175 54.840 -0.006 0.000 0.823 175 L CB 0.268 42.320 42.059 -0.013 0.000 1.111 175 L HN 0.613 nan 8.230 nan 0.000 0.516 176 R N 0.067 120.509 120.500 -0.096 0.000 2.148 176 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 176 R C 2.079 178.319 176.300 -0.100 0.000 1.103 176 R CA 1.470 57.469 56.100 -0.169 0.000 0.983 176 R CB -0.228 29.935 30.300 -0.227 0.000 0.874 176 R HN 0.820 nan 8.270 nan 0.000 0.451 177 S N -1.728 113.934 115.700 -0.063 0.000 2.481 177 S HA 0.106 4.576 4.470 -0.000 0.000 0.231 177 S C 1.511 176.097 174.600 -0.023 0.000 0.996 177 S CA 0.761 58.937 58.200 -0.039 0.000 0.942 177 S CB 0.140 63.323 63.200 -0.028 0.000 0.768 177 S HN 0.584 nan 8.310 nan 0.000 0.520 178 G N 0.818 109.608 108.800 -0.017 0.000 2.218 178 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.216 178 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.216 178 G C -0.127 174.777 174.900 0.006 0.000 0.994 178 G CA 0.130 45.229 45.100 -0.001 0.000 0.637 178 G HN 0.821 nan 8.290 nan 0.000 0.505 179 E N 1.002 121.204 120.200 0.003 0.000 2.390 179 E HA 0.502 4.852 4.350 -0.000 0.000 0.261 179 E C 0.336 176.945 176.600 0.016 0.000 1.076 179 E CA -0.382 56.023 56.400 0.009 0.000 0.905 179 E CB 0.234 29.938 29.700 0.007 0.000 0.984 179 E HN 0.212 nan 8.360 nan 0.000 0.427 180 M N 4.068 123.680 119.600 0.020 0.000 2.167 180 M HA 0.355 4.835 4.480 -0.000 0.000 0.333 180 M C -0.372 175.947 176.300 0.032 0.000 1.030 180 M CA -0.433 54.883 55.300 0.027 0.000 0.963 180 M CB 1.368 33.983 32.600 0.025 0.000 1.589 180 M HN 0.548 nan 8.290 nan 0.000 0.431 181 R N 2.520 123.044 120.500 0.041 0.000 2.514 181 R HA 0.410 4.750 4.340 -0.000 0.000 0.296 181 R C -1.069 175.272 176.300 0.067 0.000 1.012 181 R CA -0.590 55.544 56.100 0.056 0.000 0.897 181 R CB 2.171 32.501 30.300 0.049 0.000 1.184 181 R HN 0.688 nan 8.270 nan 0.000 0.440 182 K N 2.393 122.845 120.400 0.086 0.000 2.326 182 K HA 0.336 4.656 4.320 -0.000 0.000 0.275 182 K C -0.710 175.940 176.600 0.083 0.000 1.018 182 K CA -0.247 56.094 56.287 0.090 0.000 0.962 182 K CB 1.414 33.933 32.500 0.031 0.000 0.953 182 K HN 0.272 nan 8.250 nan 0.000 0.475 183 V N 1.574 121.591 119.914 0.173 0.000 3.087 183 V HA 0.060 4.180 4.120 -0.000 0.000 0.306 183 V C 0.646 176.961 176.094 0.369 0.000 1.187 183 V CA -0.797 61.603 62.300 0.165 0.000 0.999 183 V CB 1.823 33.680 31.823 0.056 0.000 1.049 183 V HN 0.833 nan 8.190 nan 0.000 0.431 184 E N 1.562 121.895 120.200 0.221 0.000 2.501 184 E HA -0.075 4.275 4.350 -0.000 0.000 0.203 184 E C 1.667 178.169 176.600 -0.164 0.000 1.072 184 E CA 0.933 57.288 56.400 -0.074 0.000 0.885 184 E CB -0.034 29.619 29.700 -0.079 0.000 0.813 184 E HN 0.986 nan 8.360 nan 0.000 0.556 185 A N 1.040 123.838 122.820 -0.036 0.000 2.617 185 A HA -0.320 4.000 4.320 -0.000 0.000 0.236 185 A C 1.183 178.739 177.584 -0.047 0.000 0.514 185 A CA 2.031 54.044 52.037 -0.039 0.000 1.126 185 A CB -1.706 17.253 19.000 -0.069 0.000 1.393 185 A HN 0.411 nan 8.150 nan 0.000 0.693 186 D N -0.077 120.277 120.400 -0.076 0.000 2.338 186 D HA 0.177 4.817 4.640 -0.000 0.000 0.239 186 D C 0.248 176.529 176.300 -0.031 0.000 1.095 186 D CA 0.801 54.769 54.000 -0.053 0.000 0.888 186 D CB -0.763 39.998 40.800 -0.065 0.000 0.899 186 D HN 0.608 nan 8.370 nan 0.000 0.525 187 C N 2.651 121.937 119.300 -0.023 0.000 2.415 187 C HA 0.238 4.698 4.460 -0.000 0.000 0.369 187 C C 1.232 176.226 174.990 0.007 0.000 1.279 187 C CA -1.093 57.920 59.018 -0.007 0.000 1.886 187 C CB 0.358 28.095 27.740 -0.005 0.000 2.468 187 C HN 0.173 nan 8.230 nan 0.000 0.553 188 R N 1.779 122.288 120.500 0.015 0.000 2.980 188 R HA 0.497 4.837 4.340 -0.000 0.000 0.285 188 R C 0.039 176.362 176.300 0.039 0.000 1.072 188 R CA 0.352 56.469 56.100 0.027 0.000 1.203 188 R CB -0.080 30.241 30.300 0.036 0.000 1.163 188 R HN 0.968 nan 8.270 nan 0.000 0.545 189 A N 0.012 122.862 122.820 0.050 0.000 2.581 189 A HA 0.238 4.558 4.320 -0.000 0.000 0.309 189 A C -0.755 176.869 177.584 0.067 0.000 1.022 189 A CA -0.695 51.382 52.037 0.067 0.000 0.833 189 A CB 0.615 19.650 19.000 0.059 0.000 1.208 189 A HN 0.485 nan 8.150 nan 0.000 0.388 190 T N 3.445 118.059 114.554 0.099 0.000 2.913 190 T HA 0.513 4.862 4.350 -0.000 0.000 0.287 190 T C 0.313 175.016 174.700 0.005 0.000 1.008 190 T CA -0.376 61.748 62.100 0.041 0.000 1.067 190 T CB 0.456 69.344 68.868 0.032 0.000 0.996 190 T HN 0.494 nan 8.240 nan 0.000 0.513 191 L N 2.818 123.989 121.223 -0.087 0.000 2.349 191 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 191 L C 1.131 177.915 176.870 -0.143 0.000 1.115 191 L CA 0.992 55.788 54.840 -0.073 0.000 0.820 191 L CB 0.019 42.039 42.059 -0.065 0.000 1.135 191 L HN 1.059 nan 8.230 nan 0.000 0.445 192 G N 4.354 113.158 108.800 0.007 0.000 2.422 192 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.607 192 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.607 192 G C -0.893 174.175 174.900 0.281 0.000 1.270 192 G CA -0.825 44.311 45.100 0.060 0.000 0.992 192 G HN 0.557 nan 8.290 nan 0.000 0.499 193 E N -0.805 119.540 120.200 0.242 0.000 2.216 193 E HA 0.500 4.850 4.350 -0.000 0.000 0.279 193 E C 0.478 177.236 176.600 0.265 0.000 0.997 193 E CA -0.738 55.813 56.400 0.253 0.000 0.817 193 E CB 2.729 32.510 29.700 0.136 0.000 1.096 193 E HN 0.811 nan 8.360 nan 0.000 0.393 194 V N 2.746 122.579 119.914 -0.135 0.000 2.901 194 V HA 0.156 4.276 4.120 -0.000 0.000 0.307 194 V C 0.697 176.768 176.094 -0.038 0.000 1.084 194 V CA 0.476 62.536 62.300 -0.401 0.000 1.184 194 V CB 0.664 32.239 31.823 -0.414 0.000 0.941 194 V HN 0.786 nan 8.190 nan 0.000 0.493 195 G N 4.243 113.046 108.800 0.005 0.000 2.636 195 G HA2 0.302 4.262 3.960 -0.000 0.000 0.246 195 G HA3 0.302 4.262 3.960 -0.000 0.000 0.246 195 G C 0.508 175.422 174.900 0.024 0.000 1.216 195 G CA 0.693 45.822 45.100 0.049 0.000 0.854 195 G HN 1.478 nan 8.290 nan 0.000 0.572 196 N N -0.478 118.248 118.700 0.043 0.000 3.811 196 N HA -0.321 4.419 4.740 -0.000 0.000 0.237 196 N C 1.709 177.260 175.510 0.069 0.000 0.239 196 N CA 2.811 55.890 53.050 0.048 0.000 3.297 196 N CB -1.410 37.090 38.487 0.022 0.000 1.356 196 N HN 2.061 nan 8.380 nan 0.000 0.265 197 A N 0.058 122.924 122.820 0.078 0.000 4.529 197 A HA -0.333 3.987 4.320 -0.000 0.000 0.259 197 A C 1.286 178.932 177.584 0.105 0.000 0.736 197 A CA 2.649 54.744 52.037 0.096 0.000 1.138 197 A CB -2.382 16.672 19.000 0.089 0.000 1.079 197 A HN 0.795 nan 8.150 nan 0.000 0.725 198 E N -1.660 118.600 120.200 0.099 0.000 2.333 198 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 198 E C 1.498 178.158 176.600 0.101 0.000 1.007 198 E CA 0.860 57.312 56.400 0.085 0.000 0.845 198 E CB -0.229 29.516 29.700 0.075 0.000 0.766 198 E HN 0.906 nan 8.360 nan 0.000 0.507 199 H N 1.035 120.122 119.070 0.028 0.000 2.292 199 H HA -0.229 4.326 4.556 -0.000 0.000 0.292 199 H C 2.061 177.403 175.328 0.024 0.000 1.100 199 H CA 2.299 58.363 56.048 0.027 0.000 1.238 199 H CB -0.248 29.523 29.762 0.015 0.000 1.355 199 H HN 0.083 nan 8.280 nan 0.000 0.484 200 M N -0.838 118.756 119.600 -0.010 0.000 2.146 200 M HA -0.241 4.239 4.480 -0.000 0.000 0.251 200 M C 1.297 177.534 176.300 -0.105 0.000 1.083 200 M CA 1.845 57.104 55.300 -0.067 0.000 1.076 200 M CB -0.079 32.527 32.600 0.010 0.000 1.332 200 M HN 0.300 nan 8.290 nan 0.000 0.400 201 L N 0.092 121.278 121.223 -0.060 0.000 2.552 201 L HA 0.006 4.346 4.340 -0.000 0.000 0.227 201 L C 1.027 177.868 176.870 -0.048 0.000 1.146 201 L CA 0.724 55.542 54.840 -0.038 0.000 0.858 201 L CB -1.231 40.826 42.059 -0.004 0.000 0.969 201 L HN 0.322 nan 8.230 nan 0.000 0.451 202 R N -1.505 118.941 120.500 -0.089 0.000 2.774 202 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 202 R C 0.762 177.030 176.300 -0.052 0.000 1.068 202 R CA 0.059 56.123 56.100 -0.060 0.000 1.180 202 R CB 0.012 30.273 30.300 -0.066 0.000 1.077 202 R HN -0.159 nan 8.270 nan 0.000 0.513 203 V N 0.214 120.117 119.914 -0.018 0.000 3.497 203 V HA 0.124 4.244 4.120 -0.000 0.000 0.272 203 V C 0.725 176.815 176.094 -0.008 0.000 1.474 203 V CA 0.418 62.710 62.300 -0.015 0.000 1.025 203 V CB -0.494 31.334 31.823 0.008 0.000 0.820 203 V HN 0.765 nan 8.190 nan 0.000 0.437 204 L N 0.436 121.666 121.223 0.010 0.000 3.730 204 L HA -0.320 4.020 4.340 -0.000 0.000 0.053 204 L C 1.759 178.638 176.870 0.015 0.000 4.266 204 L CA 2.914 57.760 54.840 0.010 0.000 0.726 204 L CB -2.009 40.033 42.059 -0.028 0.000 3.467 204 L HN 0.694 nan 8.230 nan 0.000 0.870 205 G N -0.980 107.824 108.800 0.007 0.000 2.279 205 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.223 205 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.223 205 G C 0.167 175.077 174.900 0.016 0.000 1.015 205 G CA 1.063 46.191 45.100 0.046 0.000 0.621 205 G HN 0.940 nan 8.290 nan 0.000 0.506 206 K N -1.203 119.164 120.400 -0.054 0.000 2.556 206 K HA 0.844 5.164 4.320 -0.000 0.000 0.274 206 K C 1.107 177.607 176.600 -0.168 0.000 0.966 206 K CA 0.039 56.271 56.287 -0.092 0.000 0.865 206 K CB 1.175 33.615 32.500 -0.101 0.000 1.444 206 K HN 0.843 nan 8.250 nan 0.000 0.433 207 A N 1.787 124.515 122.820 -0.152 0.000 1.865 207 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 207 A C 2.105 179.520 177.584 -0.282 0.000 1.191 207 A CA 2.364 54.301 52.037 -0.167 0.000 0.623 207 A CB -1.773 17.157 19.000 -0.117 0.000 0.826 207 A HN 1.003 nan 8.150 nan 0.000 0.444 208 G N -0.267 108.315 108.800 -0.364 0.000 2.663 208 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.222 208 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.222 208 G C 1.792 175.981 174.900 -1.185 0.000 1.146 208 G CA 2.322 47.037 45.100 -0.642 0.000 0.764 208 G HN 1.043 nan 8.290 nan 0.000 0.608 209 A N 1.106 123.248 122.820 -1.130 0.000 1.873 209 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 209 A C 2.903 180.124 177.584 -0.606 0.000 1.193 209 A CA 2.975 54.354 52.037 -1.098 0.000 0.629 209 A CB -1.045 17.775 19.000 -0.299 0.000 0.826 209 A HN 1.145 nan 8.150 nan 0.000 0.447 210 A N -1.020 121.605 122.820 -0.325 0.000 1.902 210 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 210 A C 2.209 179.731 177.584 -0.102 0.000 1.181 210 A CA 1.602 53.558 52.037 -0.136 0.000 0.623 210 A CB -0.449 18.490 19.000 -0.101 0.000 0.818 210 A HN 0.390 nan 8.150 nan 0.000 0.443 211 R N -0.400 119.993 120.500 -0.179 0.000 2.082 211 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 211 R C 1.630 177.972 176.300 0.070 0.000 1.136 211 R CA 1.582 57.645 56.100 -0.062 0.000 0.935 211 R CB -1.383 28.866 30.300 -0.085 0.000 0.842 211 R HN 0.940 nan 8.270 nan 0.000 0.430 212 W N 0.670 122.004 121.300 0.058 0.000 3.441 212 W HA 0.251 4.911 4.660 0.000 0.000 0.361 212 W C 0.696 177.268 176.519 0.089 0.000 1.184 212 W CA -0.767 56.625 57.345 0.079 0.000 1.746 212 W CB -0.707 28.805 29.460 0.086 0.000 0.961 212 W HN -0.038 nan 8.180 nan 0.000 0.787 213 R N -0.023 120.663 120.500 0.310 0.000 2.541 213 R HA 0.314 4.654 4.340 -0.000 0.000 0.332 213 R C 1.512 177.914 176.300 0.170 0.000 0.951 213 R CA 0.654 56.905 56.100 0.252 0.000 1.136 213 R CB 0.520 30.936 30.300 0.194 0.000 1.449 213 R HN 0.205 nan 8.270 nan 0.000 0.531 214 G N 0.340 109.230 108.800 0.150 0.000 2.148 214 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 214 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 214 G C -0.430 174.526 174.900 0.093 0.000 0.993 214 G CA 0.043 45.212 45.100 0.115 0.000 0.661 214 G HN 0.108 nan 8.290 nan 0.000 0.518 215 V N 1.938 121.898 119.914 0.076 0.000 2.293 215 V HA 0.560 4.680 4.120 -0.000 0.000 0.275 215 V C 0.890 177.015 176.094 0.052 0.000 1.021 215 V CA -1.509 60.829 62.300 0.064 0.000 0.815 215 V CB 0.943 32.786 31.823 0.032 0.000 1.025 215 V HN 0.347 nan 8.190 nan 0.000 0.448 216 R N 4.575 125.127 120.500 0.086 0.000 2.801 216 R HA 0.340 4.680 4.340 -0.000 0.000 0.273 216 R C -2.268 174.077 176.300 0.076 0.000 1.080 216 R CA -1.331 54.819 56.100 0.082 0.000 1.197 216 R CB 0.145 30.506 30.300 0.102 0.000 1.109 216 R HN 0.431 nan 8.270 nan 0.000 0.535 217 P HA 0.088 nan 4.420 nan 0.000 0.274 217 P C -0.674 176.678 177.300 0.085 0.000 1.237 217 P CA -0.113 63.001 63.100 0.023 0.000 0.793 217 P CB 0.532 32.242 31.700 0.016 0.000 0.977 218 T N 1.035 115.563 114.554 -0.042 0.000 2.771 218 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 218 T C 0.021 174.743 174.700 0.037 0.000 0.982 218 T CA -0.443 61.650 62.100 -0.012 0.000 0.978 218 T CB 0.920 69.575 68.868 -0.356 0.000 0.930 218 T HN 0.081 nan 8.240 nan 0.000 0.447 219 V N 4.623 124.589 119.914 0.087 0.000 2.407 219 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 219 V C 0.584 176.674 176.094 -0.005 0.000 1.037 219 V CA -0.875 61.439 62.300 0.024 0.000 0.900 219 V CB 1.099 32.931 31.823 0.016 0.000 0.983 219 V HN 0.748 nan 8.190 nan 0.000 0.459 220 R N 3.310 123.797 120.500 -0.023 0.000 2.570 220 R HA 0.192 4.532 4.340 -0.000 0.000 0.277 220 R C 1.612 177.847 176.300 -0.109 0.000 1.039 220 R CA 0.657 56.732 56.100 -0.043 0.000 1.065 220 R CB 0.332 30.626 30.300 -0.011 0.000 0.964 220 R HN 0.928 nan 8.270 nan 0.000 0.428 221 G N 0.801 109.445 108.800 -0.261 0.000 2.529 221 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 221 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 221 G C 1.294 176.116 174.900 -0.129 0.000 1.177 221 G CA 1.455 46.213 45.100 -0.570 0.000 0.773 221 G HN 0.616 nan 8.290 nan 0.000 0.573 222 T N 0.724 115.324 114.554 0.076 0.000 3.077 222 T HA 0.200 4.550 4.350 -0.000 0.000 0.269 222 T C 2.324 177.063 174.700 0.065 0.000 1.146 222 T CA 1.550 63.736 62.100 0.144 0.000 1.091 222 T CB -0.333 68.681 68.868 0.245 0.000 0.892 222 T HN 0.356 nan 8.240 nan 0.000 0.533 223 A N 0.280 123.111 122.820 0.019 0.000 2.081 223 A HA 0.386 4.706 4.320 -0.000 0.000 0.214 223 A C 1.230 178.817 177.584 0.004 0.000 1.158 223 A CA 0.152 52.195 52.037 0.010 0.000 0.724 223 A CB -0.162 18.837 19.000 -0.002 0.000 0.826 223 A HN 0.550 nan 8.150 nan 0.000 0.463 224 M N -0.192 119.405 119.600 -0.004 0.000 1.801 224 M HA 0.235 4.714 4.480 -0.000 0.000 0.198 224 M C -0.641 175.664 176.300 0.008 0.000 1.248 224 M CA -0.244 55.053 55.300 -0.005 0.000 0.893 224 M CB -0.073 32.517 32.600 -0.016 0.000 1.199 224 M HN 0.173 nan 8.290 nan 0.000 0.482 225 N N -0.259 118.444 118.700 0.004 0.000 2.321 225 N HA 0.316 5.056 4.740 -0.000 0.000 0.299 225 N C -2.334 173.179 175.510 0.004 0.000 1.048 225 N CA -1.401 51.652 53.050 0.005 0.000 0.836 225 N CB 0.922 39.408 38.487 -0.002 0.000 1.269 225 N HN 0.200 nan 8.380 nan 0.000 0.486 226 P HA -0.309 nan 4.420 nan 0.000 0.222 226 P C 1.468 178.757 177.300 -0.019 0.000 1.154 226 P CA 1.218 64.317 63.100 -0.002 0.000 0.874 226 P CB 0.159 31.854 31.700 -0.008 0.000 0.787 227 V N -2.650 117.252 119.914 -0.020 0.000 2.759 227 V HA -0.187 3.932 4.120 -0.000 0.000 0.256 227 V C 1.656 177.724 176.094 -0.043 0.000 1.080 227 V CA 2.158 64.440 62.300 -0.030 0.000 1.101 227 V CB -0.950 30.860 31.823 -0.023 0.000 0.698 227 V HN 0.003 nan 8.190 nan 0.000 0.477 228 D N -0.553 119.826 120.400 -0.034 0.000 2.165 228 D HA 0.059 4.699 4.640 -0.000 0.000 0.213 228 D C 0.860 177.121 176.300 -0.065 0.000 0.983 228 D CA 1.457 55.431 54.000 -0.044 0.000 0.881 228 D CB -0.112 40.674 40.800 -0.023 0.000 1.028 228 D HN 0.663 nan 8.370 nan 0.000 0.457 229 H N -0.450 118.525 119.070 -0.159 0.000 2.747 229 H HA 0.203 4.759 4.556 -0.000 0.000 0.371 229 H C -2.122 173.086 175.328 -0.200 0.000 1.161 229 H CA -1.829 54.079 56.048 -0.233 0.000 1.167 229 H CB 2.577 32.187 29.762 -0.254 0.000 1.732 229 H HN -0.294 nan 8.280 nan 0.000 0.544 230 P HA -0.110 nan 4.420 nan 0.000 0.220 230 P C -0.078 177.258 177.300 0.061 0.000 1.144 230 P CA 1.412 64.353 63.100 -0.265 0.000 0.800 230 P CB 0.134 31.599 31.700 -0.390 0.000 0.772 231 H N -1.679 117.553 119.070 0.270 0.000 2.560 231 H HA 0.477 5.033 4.556 -0.000 0.000 0.266 231 H C 0.666 175.987 175.328 -0.011 0.000 1.585 231 H CA -0.628 55.428 56.048 0.012 0.000 1.570 231 H CB -0.284 29.474 29.762 -0.006 0.000 1.687 231 H HN 0.008 nan 8.280 nan 0.000 0.837 232 G N -1.196 107.670 108.800 0.110 0.000 2.862 232 G HA2 0.287 4.247 3.960 -0.000 0.000 0.686 232 G HA3 0.287 4.247 3.960 -0.000 0.000 0.686 232 G C 0.049 174.963 174.900 0.022 0.000 1.134 232 G CA -0.229 44.908 45.100 0.061 0.000 0.791 232 G HN 1.278 nan 8.290 nan 0.000 0.592 233 G N -0.303 108.509 108.800 0.020 0.000 2.373 233 G HA2 0.599 4.559 3.960 -0.000 0.000 0.634 233 G HA3 0.599 4.559 3.960 -0.000 0.000 0.634 233 G C 1.223 176.129 174.900 0.011 0.000 1.267 233 G CA 1.132 46.238 45.100 0.010 0.000 1.008 233 G HN 3.070 nan 8.290 nan 0.000 0.497 234 G N -1.134 107.669 108.800 0.006 0.000 2.138 234 G HA2 0.282 4.242 3.960 -0.000 0.000 0.193 234 G HA3 0.282 4.242 3.960 -0.000 0.000 0.193 234 G C 0.690 175.596 174.900 0.010 0.000 0.998 234 G CA 1.468 46.573 45.100 0.008 0.000 0.668 234 G HN 2.450 nan 8.290 nan 0.000 0.516 235 E N -2.459 117.746 120.200 0.008 0.000 4.756 235 E HA -0.131 4.219 4.350 -0.000 0.000 0.242 235 E C 1.042 177.648 176.600 0.009 0.000 0.834 235 E CA 3.064 59.469 56.400 0.007 0.000 2.024 235 E CB -1.479 28.224 29.700 0.006 0.000 1.768 235 E HN 2.254 nan 8.360 nan 0.000 0.481 236 G N -1.356 107.451 108.800 0.012 0.000 2.287 236 G HA2 0.493 4.453 3.960 -0.000 0.000 0.303 236 G HA3 0.493 4.453 3.960 -0.000 0.000 0.303 236 G C -0.032 174.879 174.900 0.019 0.000 2.212 236 G CA 0.048 45.156 45.100 0.013 0.000 0.928 236 G HN 0.209 nan 8.290 nan 0.000 0.440 237 R N 0.507 121.022 120.500 0.025 0.000 3.891 237 R HA -0.256 4.084 4.340 -0.000 0.000 0.187 237 R C 0.968 177.305 176.300 0.062 0.000 0.508 237 R CA 1.446 57.569 56.100 0.037 0.000 0.932 237 R CB -1.775 28.539 30.300 0.023 0.000 0.917 237 R HN 1.311 nan 8.270 nan 0.000 0.590 238 N N -1.429 117.307 118.700 0.060 0.000 6.799 238 N HA -0.185 4.555 4.740 -0.000 0.000 0.418 238 N C 0.188 175.809 175.510 0.185 0.000 0.942 238 N CA 1.640 54.739 53.050 0.081 0.000 1.476 238 N CB -0.952 37.563 38.487 0.047 0.000 0.802 238 N HN 0.548 nan 8.380 nan 0.000 0.350 239 F N -1.909 118.011 119.950 -0.049 0.000 1.841 239 F HA 0.308 4.835 4.527 -0.000 0.000 0.236 239 F C 1.284 177.040 175.800 -0.073 0.000 1.272 239 F CA 1.157 59.108 58.000 -0.081 0.000 1.228 239 F CB -0.567 38.362 39.000 -0.119 0.000 2.061 239 F HN 0.920 nan 8.300 nan 0.000 0.112 240 G N 3.553 112.418 108.800 0.109 0.000 2.269 240 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.277 240 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.277 240 G C 0.083 174.902 174.900 -0.134 0.000 1.008 240 G CA 0.930 46.026 45.100 -0.007 0.000 0.774 240 G HN 0.326 nan 8.290 nan 0.000 0.511 241 K N -0.503 119.663 120.400 -0.391 0.000 2.240 241 K HA 0.445 4.765 4.320 -0.000 0.000 0.237 241 K C -0.073 176.412 176.600 -0.192 0.000 1.027 241 K CA -0.730 55.322 56.287 -0.392 0.000 0.937 241 K CB 0.590 32.566 32.500 -0.873 0.000 1.171 241 K HN 0.329 nan 8.250 nan 0.000 0.479 242 H N 1.693 120.745 119.070 -0.029 0.000 2.643 242 H HA 0.203 4.759 4.556 -0.000 0.000 0.259 242 H C -2.127 173.298 175.328 0.161 0.000 1.298 242 H CA -1.756 54.341 56.048 0.081 0.000 1.301 242 H CB 0.388 30.184 29.762 0.057 0.000 1.422 242 H HN 0.119 nan 8.280 nan 0.000 0.521 243 P HA -0.191 nan 4.420 nan 0.000 0.247 243 P C -0.188 177.339 177.300 0.379 0.000 1.103 243 P CA 0.730 64.069 63.100 0.397 0.000 0.797 243 P CB 0.092 31.954 31.700 0.269 0.000 0.710 244 V N 0.500 120.706 119.914 0.486 0.000 3.167 244 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 244 V C 0.140 176.341 176.094 0.178 0.000 1.207 244 V CA -0.922 61.529 62.300 0.252 0.000 1.059 244 V CB 1.750 33.657 31.823 0.140 0.000 1.079 244 V HN 0.444 nan 8.190 nan 0.000 0.446 245 T N -1.327 113.317 114.554 0.150 0.000 2.910 245 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 245 T C -1.404 173.232 174.700 -0.107 0.000 1.015 245 T CA -1.499 60.730 62.100 0.214 0.000 1.094 245 T CB 1.140 70.290 68.868 0.471 0.000 0.968 245 T HN 0.714 nan 8.240 nan 0.000 0.521 246 P HA -0.098 nan 4.420 nan 0.000 0.225 246 P C 0.148 176.896 177.300 -0.920 0.000 1.141 246 P CA 1.160 63.624 63.100 -1.059 0.000 0.774 246 P CB -0.017 31.115 31.700 -0.948 0.000 0.760 247 W N -0.641 120.547 121.300 -0.186 0.000 2.616 247 W HA 0.411 5.071 4.660 -0.000 0.000 0.419 247 W C 0.920 177.370 176.519 -0.116 0.000 0.835 247 W CA -0.207 57.063 57.345 -0.126 0.000 2.483 247 W CB -0.332 29.086 29.460 -0.070 0.000 1.289 247 W HN 0.108 nan 8.180 nan 0.000 0.755 248 G N 1.101 109.893 108.800 -0.013 0.000 2.200 248 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.268 248 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.268 248 G C 0.147 175.082 174.900 0.059 0.000 0.986 248 G CA 0.447 45.543 45.100 -0.007 0.000 0.677 248 G HN 0.118 nan 8.290 nan 0.000 0.532 249 V N 3.353 123.341 119.914 0.124 0.000 2.470 249 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 249 V C 1.014 177.174 176.094 0.112 0.000 1.040 249 V CA -0.488 61.879 62.300 0.111 0.000 1.008 249 V CB 1.282 33.176 31.823 0.118 0.000 0.990 249 V HN 0.570 nan 8.190 nan 0.000 0.477 250 Q N 3.831 123.684 119.800 0.088 0.000 2.395 250 Q HA 0.282 4.622 4.340 -0.000 0.000 0.271 250 Q C -0.042 176.024 176.000 0.111 0.000 1.026 250 Q CA 0.014 55.878 55.803 0.101 0.000 0.900 250 Q CB 0.399 29.183 28.738 0.077 0.000 1.266 250 Q HN 0.688 nan 8.270 nan 0.000 0.430 251 T N 0.117 114.751 114.554 0.134 0.000 2.598 251 T HA 0.372 4.722 4.350 -0.000 0.000 0.254 251 T C -0.569 174.196 174.700 0.108 0.000 0.889 251 T CA -0.935 61.241 62.100 0.126 0.000 1.091 251 T CB 0.385 69.349 68.868 0.160 0.000 1.437 251 T HN 0.602 nan 8.240 nan 0.000 0.542 252 K N 1.028 121.486 120.400 0.097 0.000 3.974 252 K HA 0.007 4.326 4.320 -0.000 0.000 0.280 252 K C 0.111 176.747 176.600 0.059 0.000 0.949 252 K CA 1.020 57.351 56.287 0.074 0.000 0.817 252 K CB -1.746 30.802 32.500 0.079 0.000 1.535 252 K HN 1.496 nan 8.250 nan 0.000 0.444 253 G N 1.195 110.025 108.800 0.049 0.000 2.940 253 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.273 253 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.273 253 G C 0.067 174.990 174.900 0.038 0.000 1.030 253 G CA 0.014 45.137 45.100 0.038 0.000 1.066 253 G HN 0.326 nan 8.290 nan 0.000 0.466 254 K N 0.557 120.977 120.400 0.033 0.000 2.613 254 K HA 0.127 4.447 4.320 -0.000 0.000 0.209 254 K C 1.769 178.380 176.600 0.020 0.000 1.556 254 K CA 0.618 56.923 56.287 0.030 0.000 1.017 254 K CB 0.077 32.600 32.500 0.038 0.000 1.291 254 K HN 0.658 nan 8.250 nan 0.000 0.629 255 K N -0.555 119.856 120.400 0.018 0.000 7.952 255 K HA -0.350 3.970 4.320 -0.000 0.000 0.482 255 K C 0.651 177.255 176.600 0.006 0.000 0.374 255 K CA 3.170 59.464 56.287 0.011 0.000 1.938 255 K CB -1.833 30.672 32.500 0.008 0.000 0.742 255 K HN 0.392 nan 8.250 nan 0.000 0.896 256 T N -1.957 112.599 114.554 0.003 0.000 9.777 256 T HA -0.323 4.027 4.350 -0.000 0.000 0.380 256 T C 0.218 174.913 174.700 -0.008 0.000 1.708 256 T CA 1.792 63.889 62.100 -0.004 0.000 2.643 256 T CB -1.292 67.572 68.868 -0.007 0.000 2.761 256 T HN 0.437 nan 8.240 nan 0.000 1.136 257 R N 2.215 122.713 120.500 -0.005 0.000 2.458 257 R HA 0.435 4.775 4.340 -0.000 0.000 0.303 257 R C -0.319 175.977 176.300 -0.007 0.000 1.013 257 R CA 1.132 57.228 56.100 -0.005 0.000 1.026 257 R CB 0.201 30.500 30.300 -0.002 0.000 0.948 257 R HN 0.557 nan 8.270 nan 0.000 0.417 258 S N 4.133 119.828 115.700 -0.009 0.000 2.387 258 S HA 0.268 4.738 4.470 -0.000 0.000 0.211 258 S C -0.612 173.983 174.600 -0.009 0.000 1.055 258 S CA -0.725 57.468 58.200 -0.010 0.000 1.133 258 S CB 0.291 63.483 63.200 -0.013 0.000 1.235 258 S HN 0.732 nan 8.310 nan 0.000 0.425 259 N N 2.795 121.491 118.700 -0.008 0.000 3.170 259 N HA 0.374 5.114 4.740 -0.000 0.000 0.235 259 N C 0.594 176.097 175.510 -0.011 0.000 1.037 259 N CA 0.868 53.916 53.050 -0.004 0.000 1.160 259 N CB 0.005 38.496 38.487 0.007 0.000 1.606 259 N HN 0.671 nan 8.380 nan 0.000 0.580 260 K N -0.772 119.615 120.400 -0.022 0.000 4.018 260 K HA -0.249 4.071 4.320 -0.000 0.000 0.416 260 K C 1.291 177.865 176.600 -0.044 0.000 0.464 260 K CA 1.598 57.864 56.287 -0.036 0.000 1.816 260 K CB -0.947 31.537 32.500 -0.028 0.000 0.928 260 K HN 0.132 nan 8.250 nan 0.000 0.497 261 R N 1.558 122.046 120.500 -0.020 0.000 2.235 261 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 261 R C 1.376 177.685 176.300 0.015 0.000 1.059 261 R CA 2.012 58.110 56.100 -0.004 0.000 0.997 261 R CB 0.092 30.402 30.300 0.017 0.000 0.884 261 R HN 0.526 nan 8.270 nan 0.000 0.462 262 T N -4.153 110.410 114.554 0.016 0.000 3.262 262 T HA 0.123 4.473 4.350 -0.000 0.000 0.300 262 T C 0.430 175.118 174.700 -0.020 0.000 0.959 262 T CA -0.402 61.750 62.100 0.086 0.000 0.936 262 T CB 0.368 69.366 68.868 0.217 0.000 1.169 262 T HN -0.101 nan 8.240 nan 0.000 0.532 263 D N 2.719 123.069 120.400 -0.084 0.000 2.137 263 D HA -0.167 4.473 4.640 -0.000 0.000 0.189 263 D C 1.946 178.131 176.300 -0.191 0.000 0.998 263 D CA 1.624 55.563 54.000 -0.101 0.000 0.839 263 D CB -0.157 40.586 40.800 -0.096 0.000 0.962 263 D HN 0.480 nan 8.370 nan 0.000 0.446 264 K N -0.046 120.137 120.400 -0.362 0.000 2.066 264 K HA -0.252 4.067 4.320 -0.000 0.000 0.221 264 K C 2.229 178.581 176.600 -0.413 0.000 1.056 264 K CA 1.797 57.793 56.287 -0.484 0.000 0.950 264 K CB -0.628 31.405 32.500 -0.777 0.000 0.726 264 K HN 0.225 nan 8.250 nan 0.000 0.456 265 F N 0.597 120.484 119.950 -0.106 0.000 2.307 265 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 265 F C 0.903 176.659 175.800 -0.075 0.000 1.076 265 F CA -0.254 57.676 58.000 -0.116 0.000 1.383 265 F CB -0.139 38.802 39.000 -0.098 0.000 1.055 265 F HN -0.038 nan 8.300 nan 0.000 0.526 266 I N 0.083 120.687 120.570 0.057 0.000 2.363 266 I HA 0.001 4.171 4.170 -0.000 0.000 0.292 266 I C 0.877 176.994 176.117 0.000 0.000 1.075 266 I CA 0.117 61.437 61.300 0.032 0.000 1.333 266 I CB 0.930 38.941 38.000 0.017 0.000 1.415 266 I HN -0.145 nan 8.210 nan 0.000 0.502 267 V N 5.950 125.871 119.914 0.011 0.000 2.426 267 V HA 0.176 4.296 4.120 -0.000 0.000 0.242 267 V C 1.036 177.130 176.094 0.001 0.000 1.036 267 V CA 0.885 63.186 62.300 0.001 0.000 1.044 267 V CB -0.139 31.691 31.823 0.012 0.000 0.688 267 V HN 0.669 nan 8.190 nan 0.000 0.462 268 R N 0.589 121.094 120.500 0.008 0.000 2.512 268 R HA 0.314 4.654 4.340 -0.000 0.000 0.291 268 R C -0.938 175.366 176.300 0.007 0.000 1.097 268 R CA -0.624 55.480 56.100 0.006 0.000 0.940 268 R CB 1.437 31.742 30.300 0.009 0.000 1.198 268 R HN 0.105 nan 8.270 nan 0.000 0.429 269 R N 2.421 122.923 120.500 0.004 0.000 2.679 269 R HA 0.142 4.482 4.340 -0.000 0.000 0.269 269 R C 0.186 176.489 176.300 0.005 0.000 1.076 269 R CA -0.243 55.859 56.100 0.004 0.000 1.160 269 R CB 0.405 30.706 30.300 0.002 0.000 1.054 269 R HN 0.683 nan 8.270 nan 0.000 0.507 270 R N 0.137 120.639 120.500 0.004 0.000 2.694 270 R HA 0.266 4.606 4.340 -0.000 0.000 0.268 270 R C -0.385 175.917 176.300 0.003 0.000 1.061 270 R CA -0.168 55.934 56.100 0.003 0.000 1.133 270 R CB 0.435 30.735 30.300 -0.001 0.000 1.020 270 R HN 0.363 nan 8.270 nan 0.000 0.475 271 S N 0.000 115.702 115.700 0.003 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.203 58.200 0.004 0.000 1.107 271 S CB 0.000 63.203 63.200 0.006 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517