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 2wes_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIRSVVIVGG GTAGWMTASY LKAAFDDRID VTLVESGNVR RIGVGQATFS DATA SEQUENCE TVRHFFDYLG LDEREWLPRC AGGYKLGIRF ENWSEPGEYF YHPFERLRVV DATA SEQUENCE DGFNMAEWWL AVGXXXTSFS EACYLTHRLC EAKRAPRMLD GSLFASXXXX DATA SEQUENCE XXXXXXXXEQ RAQFPYAYHF DADEVARYLS EYAIARGVRH VVDDVQHVGQ DATA SEQUENCE DERGWISGVH TKQHGEISGD LFVDCTGFRG LLINQTLGGR FQSFSDVLPN DATA SEQUENCE NRAVALRVPR ENDEDMRPYT TATAMSAGWM WTIPLFKRDG NGYVYSDEFI DATA SEQUENCE SPEEAERELR STVAPGRDDL EANHIQMRIG RNERTWINNC VAVGLSAAFV DATA SEQUENCE EPLESTGIFF IQHAIEQLVK HFPGERWDPV LISAYNERMA HMVDGVKEFL DATA SEQUENCE VLHYKGAQRE DTPYWKAAKT RAMPDGLARK LELSASHLLD EQTIYPYYHG DATA SEQUENCE FETYSWITMN LGLGIVPERP RPALLHMDPA PALAEFERLR REGDELIAAL DATA SEQUENCE PSCYEYLASI Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 I N 0.547 121.085 120.570 -0.053 0.000 2.577 2 I HA 0.551 4.721 4.170 0.000 0.000 0.300 2 I C 0.295 176.438 176.117 0.042 0.000 0.990 2 I CA -0.304 60.989 61.300 -0.011 0.000 1.283 2 I CB 1.553 39.499 38.000 -0.091 0.000 1.411 2 I HN 0.954 nan 8.210 nan 0.000 0.515 3 R N 2.266 122.799 120.500 0.054 0.000 2.257 3 R HA 0.233 4.573 4.340 0.000 0.000 0.195 3 R C -0.091 176.246 176.300 0.062 0.000 0.921 3 R CA 0.683 56.811 56.100 0.047 0.000 1.069 3 R CB 0.454 30.772 30.300 0.030 0.000 1.115 3 R HN 0.913 nan 8.270 nan 0.000 0.571 4 S N 0.054 115.787 115.700 0.055 0.000 2.557 4 S HA 0.563 5.033 4.470 0.000 0.000 0.291 4 S C -0.682 173.904 174.600 -0.025 0.000 1.116 4 S CA -0.809 57.402 58.200 0.019 0.000 0.992 4 S CB 2.507 65.701 63.200 -0.011 0.000 1.028 4 S HN -0.094 nan 8.310 nan 0.000 0.484 5 V N 2.678 122.575 119.914 -0.027 0.000 2.555 5 V HA 0.595 4.715 4.120 0.000 0.000 0.302 5 V C -0.598 175.395 176.094 -0.168 0.000 1.038 5 V CA -0.720 61.529 62.300 -0.085 0.000 0.887 5 V CB 1.770 33.617 31.823 0.039 0.000 0.991 5 V HN 0.846 nan 8.190 nan 0.000 0.434 6 V N 6.068 125.791 119.914 -0.318 0.000 2.378 6 V HA 0.486 4.606 4.120 0.000 0.000 0.288 6 V C -0.200 175.815 176.094 -0.132 0.000 1.016 6 V CA -0.342 61.813 62.300 -0.242 0.000 0.840 6 V CB 1.540 33.157 31.823 -0.342 0.000 0.994 6 V HN 0.680 nan 8.190 nan 0.000 0.431 7 I N 5.232 125.739 120.570 -0.105 0.000 2.331 7 I HA 0.393 4.563 4.170 0.000 0.000 0.292 7 I C -0.323 175.736 176.117 -0.097 0.000 0.998 7 I CA -0.603 60.629 61.300 -0.113 0.000 1.267 7 I CB 1.738 39.625 38.000 -0.189 0.000 1.386 7 I HN 0.264 nan 8.210 nan 0.000 0.476 8 V N 5.677 125.556 119.914 -0.058 0.000 2.347 8 V HA 0.833 4.953 4.120 0.000 0.000 0.280 8 V C 0.380 176.419 176.094 -0.092 0.000 1.021 8 V CA -0.402 61.868 62.300 -0.051 0.000 0.847 8 V CB 0.679 32.502 31.823 0.000 0.000 0.990 8 V HN 1.068 nan 8.190 nan 0.000 0.444 9 G N 3.369 112.099 108.800 -0.117 0.000 2.841 9 G HA2 0.342 4.302 3.960 0.000 0.000 0.684 9 G HA3 0.342 4.302 3.960 0.000 0.000 0.684 9 G C -0.060 174.701 174.900 -0.232 0.000 1.273 9 G CA -0.399 44.624 45.100 -0.128 0.000 0.811 9 G HN 1.204 nan 8.290 nan 0.000 0.631 10 G N 0.339 109.046 108.800 -0.155 0.000 4.432 10 G HA2 0.704 4.664 3.960 0.000 0.000 0.294 10 G HA3 0.704 4.664 3.960 0.000 0.000 0.294 10 G C 0.764 175.703 174.900 0.065 0.000 1.141 10 G CA 0.985 45.959 45.100 -0.209 0.000 0.895 10 G HN 1.324 nan 8.290 nan 0.000 0.548 11 G N -0.095 108.705 108.800 0.000 0.000 2.509 11 G HA2 0.352 4.312 3.960 0.000 0.000 0.269 11 G HA3 0.352 4.312 3.960 0.000 0.000 0.269 11 G C 1.193 176.159 174.900 0.110 0.000 1.416 11 G CA 0.533 45.675 45.100 0.069 0.000 1.052 11 G HN 0.061 nan 8.290 nan 0.000 0.542 12 T N 0.779 115.379 114.554 0.077 0.000 2.759 12 T HA -0.106 4.244 4.350 0.000 0.000 0.269 12 T C 2.700 177.399 174.700 -0.002 0.000 1.042 12 T CA 1.848 63.985 62.100 0.061 0.000 1.140 12 T CB -0.418 68.477 68.868 0.045 0.000 0.864 12 T HN 0.585 nan 8.240 nan 0.000 0.455 13 A N 1.664 124.459 122.820 -0.042 0.000 1.845 13 A HA 0.109 4.429 4.320 0.000 0.000 0.215 13 A C 2.692 180.215 177.584 -0.101 0.000 1.195 13 A CA 1.893 53.886 52.037 -0.075 0.000 0.616 13 A CB -1.505 17.449 19.000 -0.077 0.000 0.832 13 A HN 0.499 nan 8.150 nan 0.000 0.443 14 G N -1.640 107.062 108.800 -0.164 0.000 2.446 14 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 14 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 14 G C 1.449 176.142 174.900 -0.345 0.000 1.168 14 G CA 1.007 45.916 45.100 -0.319 0.000 0.771 14 G HN 0.678 nan 8.290 nan 0.000 0.551 15 W N 0.228 121.513 121.300 -0.025 0.000 2.436 15 W HA 0.206 4.866 4.660 -0.000 0.000 0.284 15 W C 2.926 179.456 176.519 0.018 0.000 1.225 15 W CA 0.188 57.524 57.345 -0.014 0.000 1.271 15 W CB -0.134 29.310 29.460 -0.027 0.000 1.114 15 W HN 0.097 nan 8.180 nan 0.000 0.559 16 M N -0.318 119.383 119.600 0.169 0.000 2.108 16 M HA -0.201 4.279 4.480 0.000 0.000 0.261 16 M C 1.942 178.360 176.300 0.198 0.000 1.066 16 M CA 2.012 57.394 55.300 0.138 0.000 1.107 16 M CB -0.958 31.497 32.600 -0.243 0.000 1.356 16 M HN -0.120 nan 8.290 nan 0.000 0.406 17 T N 0.703 115.296 114.554 0.065 0.000 2.708 17 T HA -0.096 4.254 4.350 0.000 0.000 0.266 17 T C 1.922 176.679 174.700 0.096 0.000 1.037 17 T CA 1.529 63.658 62.100 0.050 0.000 1.146 17 T CB -0.458 68.387 68.868 -0.038 0.000 0.865 17 T HN 0.493 nan 8.240 nan 0.000 0.435 18 A N 1.657 124.520 122.820 0.070 0.000 1.873 18 A HA -0.162 4.158 4.320 0.000 0.000 0.218 18 A C 2.632 180.335 177.584 0.198 0.000 1.193 18 A CA 2.286 54.391 52.037 0.113 0.000 0.629 18 A CB -1.078 17.998 19.000 0.127 0.000 0.826 18 A HN 0.455 nan 8.150 nan 0.000 0.447 19 S N -1.923 113.939 115.700 0.270 0.000 2.348 19 S HA -0.166 4.304 4.470 0.000 0.000 0.221 19 S C 1.881 176.581 174.600 0.166 0.000 1.033 19 S CA 1.517 59.877 58.200 0.266 0.000 1.010 19 S CB -0.611 62.666 63.200 0.128 0.000 0.891 19 S HN 0.635 nan 8.310 nan 0.000 0.442 20 Y N 2.127 122.448 120.300 0.035 0.000 2.145 20 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 20 Y C 2.031 177.877 175.900 -0.090 0.000 1.145 20 Y CA 1.286 59.364 58.100 -0.037 0.000 1.148 20 Y CB -0.355 38.108 38.460 0.005 0.000 0.981 20 Y HN 0.136 nan 8.280 nan 0.000 0.507 21 L N -0.260 120.998 121.223 0.058 0.000 2.012 21 L HA -0.278 4.062 4.340 0.000 0.000 0.210 21 L C 2.488 179.261 176.870 -0.163 0.000 1.073 21 L CA 1.408 56.162 54.840 -0.143 0.000 0.748 21 L CB -0.548 41.493 42.059 -0.031 0.000 0.891 21 L HN 0.108 nan 8.230 nan 0.000 0.431 22 K N 0.096 120.482 120.400 -0.024 0.000 2.097 22 K HA -0.092 4.228 4.320 0.000 0.000 0.206 22 K C 2.131 178.697 176.600 -0.058 0.000 1.049 22 K CA 1.448 57.730 56.287 -0.008 0.000 0.933 22 K CB -0.399 32.122 32.500 0.035 0.000 0.717 22 K HN 0.288 nan 8.250 nan 0.000 0.442 23 A N 0.988 123.763 122.820 -0.074 0.000 2.015 23 A HA -0.018 4.302 4.320 0.000 0.000 0.219 23 A C 2.293 179.726 177.584 -0.252 0.000 1.163 23 A CA 1.789 53.729 52.037 -0.162 0.000 0.646 23 A CB -0.314 18.557 19.000 -0.215 0.000 0.806 23 A HN 0.288 nan 8.150 nan 0.000 0.448 24 A N -1.563 121.081 122.820 -0.293 0.000 1.903 24 A HA 0.294 4.614 4.320 0.000 0.000 0.213 24 A C 1.491 178.985 177.584 -0.150 0.000 1.185 24 A CA 1.256 53.084 52.037 -0.349 0.000 0.628 24 A CB -0.275 18.227 19.000 -0.830 0.000 0.830 24 A HN 0.437 nan 8.150 nan 0.000 0.446 25 F N -1.145 118.738 119.950 -0.111 0.000 2.728 25 F HA 0.223 4.750 4.527 0.000 0.000 0.314 25 F C 0.992 176.734 175.800 -0.096 0.000 1.094 25 F CA -0.758 57.168 58.000 -0.124 0.000 1.217 25 F CB -0.387 38.501 39.000 -0.186 0.000 1.056 25 F HN 0.287 nan 8.300 nan 0.000 0.577 26 D N 1.642 122.081 120.400 0.065 0.000 3.910 26 D HA -0.340 4.300 4.640 0.000 0.000 0.153 26 D C 1.063 177.378 176.300 0.025 0.000 0.802 26 D CA 2.445 56.452 54.000 0.011 0.000 1.009 26 D CB -0.766 40.023 40.800 -0.018 0.000 0.453 26 D HN 0.310 nan 8.370 nan 0.000 0.422 27 D N -0.197 120.207 120.400 0.007 0.000 2.340 27 D HA -0.001 4.639 4.640 0.000 0.000 0.220 27 D C 1.240 177.543 176.300 0.005 0.000 1.039 27 D CA 0.265 54.267 54.000 0.004 0.000 0.866 27 D CB -0.453 40.340 40.800 -0.010 0.000 0.913 27 D HN 0.397 nan 8.370 nan 0.000 0.523 28 R N -0.234 120.271 120.500 0.009 0.000 2.363 28 R HA 0.294 4.634 4.340 0.000 0.000 0.236 28 R C -0.264 176.014 176.300 -0.037 0.000 0.966 28 R CA -0.160 55.922 56.100 -0.032 0.000 1.100 28 R CB 0.057 30.311 30.300 -0.077 0.000 1.125 28 R HN 0.180 nan 8.270 nan 0.000 0.514 29 I N 0.325 120.915 120.570 0.033 0.000 2.692 29 I HA 0.166 4.336 4.170 0.000 0.000 0.293 29 I C -1.669 174.484 176.117 0.060 0.000 1.200 29 I CA -0.825 60.514 61.300 0.065 0.000 1.036 29 I CB 2.292 40.396 38.000 0.174 0.000 1.258 29 I HN -0.126 nan 8.210 nan 0.000 0.421 30 D N 6.758 127.189 120.400 0.052 0.000 2.193 30 D HA 0.553 5.193 4.640 0.000 0.000 0.244 30 D C -0.898 175.424 176.300 0.038 0.000 1.064 30 D CA -0.052 53.971 54.000 0.038 0.000 0.845 30 D CB 2.339 43.153 40.800 0.024 0.000 1.148 30 D HN 0.173 nan 8.370 nan 0.000 0.464 31 V N 1.975 121.909 119.914 0.034 0.000 2.577 31 V HA 0.408 4.528 4.120 0.000 0.000 0.303 31 V C -0.013 176.091 176.094 0.016 0.000 1.042 31 V CA -0.567 61.747 62.300 0.023 0.000 0.872 31 V CB 2.169 34.016 31.823 0.041 0.000 0.998 31 V HN 0.499 nan 8.190 nan 0.000 0.423 32 T N 5.897 120.443 114.554 -0.014 0.000 2.824 32 T HA 0.647 4.997 4.350 0.000 0.000 0.282 32 T C -0.727 173.944 174.700 -0.049 0.000 0.993 32 T CA -0.305 61.790 62.100 -0.008 0.000 0.967 32 T CB 1.611 70.471 68.868 -0.014 0.000 0.960 32 T HN 0.522 nan 8.240 nan 0.000 0.441 33 L N 4.096 125.292 121.223 -0.045 0.000 2.333 33 L HA 0.754 5.094 4.340 0.000 0.000 0.280 33 L C -1.226 175.626 176.870 -0.031 0.000 1.004 33 L CA -0.731 54.020 54.840 -0.149 0.000 0.820 33 L CB 1.028 42.800 42.059 -0.479 0.000 1.247 33 L HN 0.407 nan 8.230 nan 0.000 0.416 34 V N 4.630 124.505 119.914 -0.065 0.000 2.384 34 V HA 0.497 4.617 4.120 0.000 0.000 0.287 34 V C -0.479 175.592 176.094 -0.038 0.000 1.020 34 V CA -0.513 61.762 62.300 -0.042 0.000 0.850 34 V CB 1.440 33.241 31.823 -0.035 0.000 0.987 34 V HN 0.853 nan 8.190 nan 0.000 0.436 35 E N 2.567 122.769 120.200 0.002 0.000 2.340 35 E HA 0.591 4.941 4.350 0.000 0.000 0.273 35 E C -0.788 175.829 176.600 0.029 0.000 0.891 35 E CA -0.700 55.717 56.400 0.028 0.000 0.757 35 E CB 2.030 31.794 29.700 0.106 0.000 1.231 35 E HN 0.427 nan 8.360 nan 0.000 0.439 36 S N 1.217 116.935 115.700 0.030 0.000 2.549 36 S HA 0.216 4.686 4.470 0.000 0.000 0.283 36 S C 1.073 175.704 174.600 0.051 0.000 1.320 36 S CA 0.262 58.481 58.200 0.033 0.000 1.058 36 S CB 0.530 63.747 63.200 0.029 0.000 0.882 36 S HN 0.694 nan 8.310 nan 0.000 0.498 37 G N 3.114 111.941 108.800 0.044 0.000 2.712 37 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 37 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 37 G C 0.855 175.786 174.900 0.051 0.000 1.142 37 G CA 0.584 45.715 45.100 0.052 0.000 0.789 37 G HN 0.875 nan 8.290 nan 0.000 0.535 38 N N -1.500 117.228 118.700 0.045 0.000 2.211 38 N HA 0.104 4.844 4.740 0.000 0.000 0.216 38 N C -0.013 175.521 175.510 0.040 0.000 1.240 38 N CA -0.159 52.916 53.050 0.042 0.000 0.895 38 N CB 0.628 39.137 38.487 0.036 0.000 1.102 38 N HN -0.022 nan 8.380 nan 0.000 0.498 39 V N 2.613 122.550 119.914 0.038 0.000 2.389 39 V HA 0.273 4.393 4.120 0.000 0.000 0.264 39 V C 0.257 176.375 176.094 0.040 0.000 1.049 39 V CA -0.644 61.677 62.300 0.034 0.000 0.932 39 V CB 0.383 32.221 31.823 0.025 0.000 1.011 39 V HN 0.240 nan 8.190 nan 0.000 0.475 40 R N 4.564 125.089 120.500 0.043 0.000 2.438 40 R HA 0.284 4.624 4.340 0.000 0.000 0.287 40 R C 0.588 176.911 176.300 0.039 0.000 1.077 40 R CA -0.374 55.755 56.100 0.050 0.000 1.034 40 R CB 0.781 31.114 30.300 0.055 0.000 0.993 40 R HN 0.839 nan 8.270 nan 0.000 0.459 41 R N 1.903 122.431 120.500 0.046 0.000 2.679 41 R HA 0.221 4.561 4.340 0.000 0.000 0.269 41 R C 0.213 176.531 176.300 0.029 0.000 1.076 41 R CA -0.620 55.497 56.100 0.028 0.000 1.160 41 R CB 0.385 30.717 30.300 0.055 0.000 1.054 41 R HN 0.329 nan 8.270 nan 0.000 0.507 42 I N 2.170 122.738 120.570 -0.004 0.000 2.662 42 I HA -0.001 4.169 4.170 0.000 0.000 0.285 42 I C 1.115 177.267 176.117 0.057 0.000 1.161 42 I CA 0.642 61.950 61.300 0.014 0.000 1.415 42 I CB 0.582 38.552 38.000 -0.050 0.000 1.385 42 I HN 1.064 nan 8.210 nan 0.000 0.552 43 G N 6.042 114.894 108.800 0.087 0.000 3.441 43 G HA2 0.313 4.273 3.960 0.000 0.000 0.263 43 G HA3 0.313 4.273 3.960 0.000 0.000 0.263 43 G C 0.460 175.441 174.900 0.135 0.000 1.014 43 G CA -0.017 45.148 45.100 0.108 0.000 0.833 43 G HN 0.529 nan 8.290 nan 0.000 0.514 44 V N -1.029 118.973 119.914 0.147 0.000 3.566 44 V HA 0.652 4.772 4.120 0.000 0.000 0.301 44 V C 1.087 177.290 176.094 0.181 0.000 1.105 44 V CA -0.331 62.079 62.300 0.184 0.000 1.142 44 V CB 0.094 32.056 31.823 0.232 0.000 1.107 44 V HN 0.190 nan 8.190 nan 0.000 0.481 45 G N 1.342 110.262 108.800 0.199 0.000 2.441 45 G HA2 0.460 4.420 3.960 0.000 0.000 0.243 45 G HA3 0.460 4.420 3.960 0.000 0.000 0.243 45 G C -0.431 174.514 174.900 0.075 0.000 1.281 45 G CA -0.415 44.794 45.100 0.181 0.000 0.854 45 G HN 0.874 nan 8.290 nan 0.000 0.560 46 Q N -0.207 119.635 119.800 0.070 0.000 2.397 46 Q HA 0.596 4.936 4.340 0.000 0.000 0.275 46 Q C -0.500 175.427 176.000 -0.122 0.000 1.090 46 Q CA -0.912 54.858 55.803 -0.055 0.000 0.809 46 Q CB 2.601 31.358 28.738 0.031 0.000 1.362 46 Q HN 0.705 nan 8.270 nan 0.000 0.431 47 A N 1.058 123.846 122.820 -0.053 0.000 2.294 47 A HA 0.838 5.158 4.320 0.000 0.000 0.330 47 A C -0.088 177.474 177.584 -0.038 0.000 1.133 47 A CA -0.293 51.757 52.037 0.022 0.000 0.836 47 A CB 1.006 20.114 19.000 0.179 0.000 1.190 47 A HN 0.735 nan 8.150 nan 0.000 0.492 48 T N -1.778 112.775 114.554 -0.002 0.000 2.888 48 T HA 0.716 5.066 4.350 0.000 0.000 0.288 48 T C -0.579 174.263 174.700 0.237 0.000 1.063 48 T CA -0.486 61.678 62.100 0.105 0.000 1.010 48 T CB 1.055 69.995 68.868 0.121 0.000 1.214 48 T HN 0.703 nan 8.240 nan 0.000 0.533 49 F N 0.423 120.393 119.950 0.034 0.000 2.509 49 F HA 0.545 5.072 4.527 -0.000 0.000 0.334 49 F C 1.653 177.251 175.800 -0.337 0.000 1.060 49 F CA -0.901 57.036 58.000 -0.104 0.000 0.997 49 F CB 1.741 40.618 39.000 -0.205 0.000 1.271 49 F HN 0.708 nan 8.300 nan 0.000 0.488 50 S N -0.891 113.655 115.700 -1.922 0.000 2.447 50 S HA -0.165 4.305 4.470 0.000 0.000 0.233 50 S C 1.674 175.844 174.600 -0.716 0.000 1.006 50 S CA 1.255 58.594 58.200 -1.434 0.000 0.957 50 S CB -1.324 60.973 63.200 -1.505 0.000 0.773 50 S HN 0.832 nan 8.310 nan 0.000 0.507 51 T N -0.638 113.649 114.554 -0.446 0.000 3.072 51 T HA 0.120 4.470 4.350 0.000 0.000 0.266 51 T C 1.559 176.355 174.700 0.160 0.000 1.127 51 T CA 0.596 62.747 62.100 0.086 0.000 1.107 51 T CB -0.588 68.545 68.868 0.442 0.000 0.910 51 T HN 0.198 nan 8.240 nan 0.000 0.513 52 V N 3.137 123.129 119.914 0.131 0.000 2.490 52 V HA -0.228 3.892 4.120 0.000 0.000 0.250 52 V C 2.919 179.266 176.094 0.421 0.000 1.061 52 V CA 2.137 64.620 62.300 0.306 0.000 1.064 52 V CB -0.687 31.375 31.823 0.398 0.000 0.670 52 V HN 0.712 nan 8.190 nan 0.000 0.461 53 R N -0.894 119.765 120.500 0.265 0.000 2.103 53 R HA -0.249 4.091 4.340 0.000 0.000 0.242 53 R C 2.060 178.478 176.300 0.196 0.000 1.142 53 R CA 2.299 58.547 56.100 0.245 0.000 0.960 53 R CB -1.113 29.148 30.300 -0.064 0.000 0.858 53 R HN 0.585 nan 8.270 nan 0.000 0.439 54 H N -0.376 118.836 119.070 0.237 0.000 2.423 54 H HA -0.100 4.456 4.556 0.000 0.000 0.297 54 H C 1.844 177.317 175.328 0.241 0.000 1.075 54 H CA 1.494 57.669 56.048 0.211 0.000 1.342 54 H CB -0.380 29.488 29.762 0.176 0.000 1.395 54 H HN 0.292 nan 8.280 nan 0.000 0.530 55 F N 1.099 121.163 119.950 0.190 0.000 2.084 55 F HA -0.187 4.340 4.527 0.000 0.000 0.296 55 F C 2.049 177.787 175.800 -0.104 0.000 1.111 55 F CA 1.159 59.169 58.000 0.016 0.000 1.224 55 F CB -0.644 38.227 39.000 -0.215 0.000 0.991 55 F HN -0.108 nan 8.300 nan 0.000 0.471 56 F N 1.100 121.055 119.950 0.007 0.000 2.134 56 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 56 F C 2.339 178.089 175.800 -0.083 0.000 1.097 56 F CA 1.622 59.505 58.000 -0.195 0.000 1.264 56 F CB -1.024 37.814 39.000 -0.269 0.000 1.001 56 F HN -0.001 nan 8.300 nan 0.000 0.479 57 D N -0.908 119.618 120.400 0.210 0.000 2.104 57 D HA -0.245 4.395 4.640 0.000 0.000 0.194 57 D C 2.046 178.385 176.300 0.065 0.000 0.994 57 D CA 1.333 55.427 54.000 0.157 0.000 0.830 57 D CB -0.837 40.078 40.800 0.192 0.000 0.959 57 D HN 0.306 nan 8.370 nan 0.000 0.452 58 Y N 0.698 120.953 120.300 -0.076 0.000 2.207 58 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 58 Y C 1.990 177.712 175.900 -0.297 0.000 1.156 58 Y CA 1.023 59.011 58.100 -0.186 0.000 1.182 58 Y CB -0.125 38.210 38.460 -0.208 0.000 0.979 58 Y HN -0.099 nan 8.280 nan 0.000 0.521 59 L N -0.127 120.925 121.223 -0.285 0.000 2.465 59 L HA 0.124 4.464 4.340 0.000 0.000 0.224 59 L C 1.783 178.604 176.870 -0.083 0.000 1.145 59 L CA 1.461 56.099 54.840 -0.336 0.000 0.834 59 L CB -0.896 40.726 42.059 -0.729 0.000 0.944 59 L HN 0.435 nan 8.230 nan 0.000 0.451 60 G N -0.505 108.261 108.800 -0.057 0.000 2.149 60 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 60 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 60 G C 0.045 175.012 174.900 0.112 0.000 1.018 60 G CA 0.043 45.158 45.100 0.024 0.000 0.728 60 G HN 0.239 nan 8.290 nan 0.000 0.508 61 L N 0.525 121.840 121.223 0.153 0.000 2.305 61 L HA 0.518 4.858 4.340 0.000 0.000 0.284 61 L C 0.183 177.243 176.870 0.316 0.000 1.013 61 L CA -0.957 54.041 54.840 0.263 0.000 0.819 61 L CB 1.591 43.850 42.059 0.332 0.000 1.227 61 L HN 0.194 nan 8.230 nan 0.000 0.417 62 D N 1.084 121.639 120.400 0.259 0.000 2.341 62 D HA 0.013 4.653 4.640 0.000 0.000 0.245 62 D C 1.234 177.649 176.300 0.192 0.000 1.106 62 D CA -0.210 53.919 54.000 0.214 0.000 0.905 62 D CB 1.201 42.077 40.800 0.126 0.000 1.202 62 D HN 0.690 nan 8.370 nan 0.000 0.426 63 E N 2.719 122.975 120.200 0.093 0.000 2.160 63 E HA -0.276 4.074 4.350 0.000 0.000 0.195 63 E C 1.519 177.841 176.600 -0.463 0.000 0.991 63 E CA 0.867 57.051 56.400 -0.359 0.000 0.810 63 E CB 0.000 29.652 29.700 -0.081 0.000 0.742 63 E HN 0.407 nan 8.360 nan 0.000 0.466 64 R N 0.330 120.737 120.500 -0.157 0.000 2.193 64 R HA -0.151 4.189 4.340 0.000 0.000 0.229 64 R C 2.140 178.327 176.300 -0.190 0.000 1.110 64 R CA 1.568 57.576 56.100 -0.153 0.000 0.988 64 R CB -0.111 30.160 30.300 -0.047 0.000 0.871 64 R HN 0.306 nan 8.270 nan 0.000 0.458 65 E N 0.501 120.622 120.200 -0.131 0.000 2.057 65 E HA -0.130 4.220 4.350 0.000 0.000 0.190 65 E C 1.807 178.328 176.600 -0.132 0.000 0.969 65 E CA 1.198 57.571 56.400 -0.046 0.000 0.812 65 E CB -0.318 29.449 29.700 0.111 0.000 0.777 65 E HN 0.456 nan 8.360 nan 0.000 0.455 66 W N 0.390 121.498 121.300 -0.321 0.000 2.539 66 W HA 0.075 4.735 4.660 -0.000 0.000 0.281 66 W C 1.467 177.601 176.519 -0.642 0.000 1.220 66 W CA 0.051 56.988 57.345 -0.680 0.000 1.332 66 W CB -0.847 28.177 29.460 -0.728 0.000 1.095 66 W HN 0.157 nan 8.180 nan 0.000 0.571 67 L N 2.976 123.369 121.223 -1.384 0.000 2.012 67 L HA -0.061 4.279 4.340 0.000 0.000 0.210 67 L C -0.555 175.919 176.870 -0.661 0.000 1.073 67 L CA 2.245 56.283 54.840 -1.337 0.000 0.748 67 L CB -1.928 39.270 42.059 -1.436 0.000 0.891 67 L HN -0.261 nan 8.230 nan 0.000 0.431 68 P HA -0.138 nan 4.420 nan 0.000 0.218 68 P C 1.253 178.371 177.300 -0.304 0.000 1.149 68 P CA 1.421 64.252 63.100 -0.448 0.000 0.817 68 P CB -0.086 31.372 31.700 -0.403 0.000 0.785 69 R N -1.522 118.816 120.500 -0.271 0.000 2.316 69 R HA 0.041 4.381 4.340 0.000 0.000 0.202 69 R C 0.390 176.620 176.300 -0.118 0.000 1.029 69 R CA 0.560 56.563 56.100 -0.161 0.000 1.018 69 R CB -0.448 29.778 30.300 -0.123 0.000 0.888 69 R HN 0.221 nan 8.270 nan 0.000 0.471 70 C N -0.077 119.139 119.300 -0.141 0.000 2.849 70 C HA 0.431 4.891 4.460 0.000 0.000 0.271 70 C C 0.828 175.848 174.990 0.050 0.000 1.519 70 C CA -0.509 58.489 59.018 -0.034 0.000 1.783 70 C CB -0.169 27.550 27.740 -0.035 0.000 2.869 70 C HN 0.496 nan 8.230 nan 0.000 0.527 71 A N 0.564 123.391 122.820 0.012 0.000 2.799 71 A HA -0.050 4.270 4.320 0.000 0.000 0.287 71 A C 0.839 178.495 177.584 0.119 0.000 1.484 71 A CA 0.835 52.930 52.037 0.097 0.000 0.813 71 A CB -1.757 17.342 19.000 0.164 0.000 1.009 71 A HN 1.018 nan 8.150 nan 0.000 0.545 72 G N -1.232 107.556 108.800 -0.021 0.000 2.491 72 G HA2 0.613 4.573 3.960 0.000 0.000 0.242 72 G HA3 0.613 4.573 3.960 0.000 0.000 0.242 72 G C 0.455 175.340 174.900 -0.025 0.000 1.266 72 G CA 0.466 45.554 45.100 -0.019 0.000 0.844 72 G HN 1.617 nan 8.290 nan 0.000 0.571 73 G N -0.820 108.019 108.800 0.064 0.000 2.818 73 G HA2 0.589 4.550 3.960 0.000 0.000 0.286 73 G HA3 0.589 4.550 3.960 0.000 0.000 0.286 73 G C -1.650 173.238 174.900 -0.021 0.000 1.364 73 G CA -0.923 44.215 45.100 0.064 0.000 0.938 73 G HN 0.503 nan 8.290 nan 0.000 0.490 74 Y N -0.242 120.183 120.300 0.208 0.000 2.361 74 Y HA 0.548 5.098 4.550 -0.000 0.000 0.332 74 Y C 0.576 176.479 175.900 0.005 0.000 1.101 74 Y CA -0.467 57.670 58.100 0.061 0.000 1.137 74 Y CB 2.216 40.643 38.460 -0.056 0.000 1.207 74 Y HN 0.311 nan 8.280 nan 0.000 0.463 75 K N 3.907 124.340 120.400 0.055 0.000 2.483 75 K HA 0.378 4.698 4.320 0.000 0.000 0.256 75 K C -0.490 176.272 176.600 0.271 0.000 0.961 75 K CA -0.253 56.049 56.287 0.025 0.000 0.873 75 K CB 0.549 32.895 32.500 -0.257 0.000 1.107 75 K HN 0.844 nan 8.250 nan 0.000 0.432 76 L N 2.478 123.841 121.223 0.233 0.000 2.529 76 L HA 0.305 4.645 4.340 0.000 0.000 0.223 76 L C 0.960 177.844 176.870 0.023 0.000 1.113 76 L CA 0.261 55.226 54.840 0.209 0.000 0.861 76 L CB 0.403 42.504 42.059 0.070 0.000 1.012 76 L HN 0.907 nan 8.230 nan 0.000 0.461 77 G N -0.120 108.609 108.800 -0.118 0.000 2.333 77 G HA2 0.307 4.267 3.960 0.000 0.000 0.288 77 G HA3 0.307 4.267 3.960 0.000 0.000 0.288 77 G C -1.748 173.065 174.900 -0.145 0.000 1.286 77 G CA -0.761 44.099 45.100 -0.400 0.000 0.865 77 G HN -0.119 nan 8.290 nan 0.000 0.506 78 I N 0.645 121.124 120.570 -0.153 0.000 2.436 78 I HA 0.476 4.646 4.170 0.000 0.000 0.289 78 I C 0.319 176.315 176.117 -0.201 0.000 1.010 78 I CA -0.737 60.468 61.300 -0.158 0.000 1.098 78 I CB 2.123 39.911 38.000 -0.353 0.000 1.266 78 I HN 0.479 nan 8.210 nan 0.000 0.434 79 R N 5.995 126.329 120.500 -0.276 0.000 2.216 79 R HA 0.406 4.746 4.340 0.000 0.000 0.332 79 R C -1.548 174.402 176.300 -0.583 0.000 1.056 79 R CA -0.300 55.457 56.100 -0.571 0.000 0.901 79 R CB 0.505 30.411 30.300 -0.656 0.000 1.039 79 R HN 0.367 nan 8.270 nan 0.000 0.456 80 F N 3.076 122.642 119.950 -0.640 0.000 2.391 80 F HA 0.268 4.795 4.527 -0.000 0.000 0.359 80 F C 0.360 176.026 175.800 -0.223 0.000 1.122 80 F CA -0.248 57.406 58.000 -0.577 0.000 1.120 80 F CB 1.492 39.709 39.000 -1.306 0.000 1.142 80 F HN 0.479 nan 8.300 nan 0.000 0.483 81 E N 2.785 123.163 120.200 0.297 0.000 2.210 81 E HA 0.325 4.675 4.350 0.000 0.000 0.266 81 E C -0.381 176.363 176.600 0.239 0.000 0.883 81 E CA -0.476 56.061 56.400 0.229 0.000 0.761 81 E CB 0.697 30.432 29.700 0.059 0.000 1.156 81 E HN 0.591 nan 8.360 nan 0.000 0.412 82 N N 2.664 121.468 118.700 0.173 0.000 2.829 82 N HA -0.196 4.544 4.740 0.000 0.000 0.250 82 N C -0.264 175.173 175.510 -0.122 0.000 1.090 82 N CA 0.971 54.023 53.050 0.003 0.000 0.781 82 N CB -1.325 37.104 38.487 -0.098 0.000 1.124 82 N HN 0.630 nan 8.380 nan 0.000 0.559 83 W N 0.503 121.768 121.300 -0.058 0.000 2.518 83 W HA 0.149 4.809 4.660 0.000 0.000 0.273 83 W C 2.005 178.400 176.519 -0.206 0.000 1.247 83 W CA 1.152 58.400 57.345 -0.162 0.000 1.288 83 W CB 0.107 29.552 29.460 -0.025 0.000 1.107 83 W HN 0.054 nan 8.180 nan 0.000 0.586 84 S N -1.620 114.141 115.700 0.102 0.000 3.420 84 S HA 0.081 4.551 4.470 0.000 0.000 0.173 84 S C -0.086 174.516 174.600 0.004 0.000 0.800 84 S CA -0.505 57.715 58.200 0.033 0.000 0.963 84 S CB -0.269 62.972 63.200 0.068 0.000 1.236 84 S HN -0.227 nan 8.310 nan 0.000 0.827 85 E N 3.494 123.717 120.200 0.038 0.000 2.344 85 E HA 0.239 4.589 4.350 0.000 0.000 0.270 85 E C -2.535 174.084 176.600 0.032 0.000 1.021 85 E CA -1.900 54.516 56.400 0.026 0.000 0.887 85 E CB 0.005 29.725 29.700 0.034 0.000 0.997 85 E HN 0.234 nan 8.360 nan 0.000 0.429 86 P HA -0.032 nan 4.420 nan 0.000 0.269 86 P C 0.914 178.239 177.300 0.041 0.000 1.209 86 P CA 0.495 63.599 63.100 0.007 0.000 0.776 86 P CB 0.575 32.269 31.700 -0.010 0.000 0.876 87 G N 1.388 110.222 108.800 0.057 0.000 2.322 87 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 87 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 87 G C 0.192 175.197 174.900 0.175 0.000 0.992 87 G CA 0.240 45.398 45.100 0.097 0.000 0.624 87 G HN 0.617 nan 8.290 nan 0.000 0.543 88 E N -0.271 120.015 120.200 0.143 0.000 2.319 88 E HA 0.610 4.960 4.350 0.000 0.000 0.268 88 E C -0.034 176.712 176.600 0.243 0.000 1.050 88 E CA -0.201 56.277 56.400 0.131 0.000 0.878 88 E CB 0.798 30.540 29.700 0.069 0.000 1.066 88 E HN 0.667 nan 8.360 nan 0.000 0.406 89 Y N -0.577 119.789 120.300 0.110 0.000 2.725 89 Y HA 0.658 5.208 4.550 -0.000 0.000 0.333 89 Y C -1.297 174.696 175.900 0.155 0.000 1.242 89 Y CA -1.492 56.643 58.100 0.058 0.000 1.059 89 Y CB 0.971 39.365 38.460 -0.110 0.000 1.306 89 Y HN 0.482 nan 8.280 nan 0.000 0.454 90 F N -1.592 118.409 119.950 0.085 0.000 2.713 90 F HA 0.750 5.277 4.527 -0.000 0.000 0.311 90 F C -2.362 173.415 175.800 -0.038 0.000 1.141 90 F CA -1.955 56.057 58.000 0.020 0.000 0.939 90 F CB 1.053 40.089 39.000 0.061 0.000 1.325 90 F HN 0.477 nan 8.300 nan 0.000 0.453 91 Y N 0.596 121.098 120.300 0.338 0.000 2.361 91 Y HA 0.370 4.920 4.550 0.000 0.000 0.332 91 Y C -0.176 175.955 175.900 0.384 0.000 1.101 91 Y CA -0.551 57.647 58.100 0.162 0.000 1.137 91 Y CB 1.145 39.608 38.460 0.005 0.000 1.207 91 Y HN 0.794 nan 8.280 nan 0.000 0.463 92 H N 5.213 124.478 119.070 0.324 0.000 2.690 92 H HA 0.351 4.907 4.556 -0.000 0.000 0.280 92 H C -2.785 172.571 175.328 0.047 0.000 1.138 92 H CA -2.599 53.609 56.048 0.266 0.000 1.241 92 H CB 0.916 30.882 29.762 0.340 0.000 1.394 92 H HN 0.406 nan 8.280 nan 0.000 0.489 93 P HA 0.134 nan 4.420 nan 0.000 0.283 93 P C -0.899 176.348 177.300 -0.088 0.000 1.271 93 P CA -0.749 62.245 63.100 -0.177 0.000 0.841 93 P CB 1.425 32.937 31.700 -0.314 0.000 1.122 94 F N 0.827 120.818 119.950 0.068 0.000 2.451 94 F HA 0.424 4.952 4.527 0.000 0.000 0.356 94 F C 0.949 176.758 175.800 0.014 0.000 1.178 94 F CA 0.102 58.167 58.000 0.109 0.000 1.210 94 F CB -0.284 38.749 39.000 0.055 0.000 1.504 94 F HN 0.310 nan 8.300 nan 0.000 0.598 95 E N 2.043 122.190 120.200 -0.087 0.000 2.481 95 E HA 0.299 4.649 4.350 0.000 0.000 0.301 95 E C -0.954 175.224 176.600 -0.704 0.000 0.948 95 E CA -0.789 55.458 56.400 -0.255 0.000 0.804 95 E CB 1.374 31.074 29.700 -0.000 0.000 1.265 95 E HN 0.419 nan 8.360 nan 0.000 0.406 96 R N 2.837 123.024 120.500 -0.522 0.000 2.490 96 R HA 0.371 4.711 4.340 0.000 0.000 0.278 96 R C -0.020 176.225 176.300 -0.091 0.000 1.069 96 R CA -0.429 55.424 56.100 -0.412 0.000 1.080 96 R CB 0.683 30.873 30.300 -0.183 0.000 1.030 96 R HN 0.433 nan 8.270 nan 0.000 0.491 97 L N 3.148 124.404 121.223 0.056 0.000 2.416 97 L HA 0.186 4.526 4.340 0.000 0.000 0.272 97 L C 0.789 177.686 176.870 0.044 0.000 1.161 97 L CA 0.071 54.967 54.840 0.094 0.000 0.845 97 L CB 0.491 42.658 42.059 0.180 0.000 1.119 97 L HN 0.406 nan 8.230 nan 0.000 0.464 98 R N 1.649 122.155 120.500 0.011 0.000 2.679 98 R HA 0.433 4.773 4.340 0.000 0.000 0.269 98 R C -0.920 175.414 176.300 0.056 0.000 1.076 98 R CA -0.522 55.583 56.100 0.007 0.000 1.160 98 R CB 0.967 31.248 30.300 -0.031 0.000 1.054 98 R HN 0.310 nan 8.270 nan 0.000 0.507 99 V N 2.520 122.471 119.914 0.062 0.000 2.487 99 V HA 0.332 4.452 4.120 0.000 0.000 0.298 99 V C -0.580 175.586 176.094 0.119 0.000 1.028 99 V CA -0.703 61.671 62.300 0.123 0.000 0.860 99 V CB 1.964 33.843 31.823 0.093 0.000 0.991 99 V HN 0.407 nan 8.190 nan 0.000 0.427 100 V N 3.681 123.735 119.914 0.233 0.000 2.444 100 V HA 0.442 4.562 4.120 0.000 0.000 0.294 100 V C -0.195 176.135 176.094 0.393 0.000 1.022 100 V CA -0.584 61.809 62.300 0.155 0.000 0.850 100 V CB 1.484 33.201 31.823 -0.176 0.000 0.992 100 V HN 0.993 nan 8.190 nan 0.000 0.426 101 D N 4.454 125.002 120.400 0.246 0.000 2.701 101 D HA -0.194 4.446 4.640 0.000 0.000 0.235 101 D C 1.326 177.845 176.300 0.366 0.000 1.155 101 D CA 1.794 55.975 54.000 0.301 0.000 0.649 101 D CB -1.083 39.932 40.800 0.358 0.000 1.050 101 D HN 1.414 nan 8.370 nan 0.000 0.425 102 G N -1.584 107.335 108.800 0.198 0.000 2.179 102 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 102 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 102 G C 0.136 174.884 174.900 -0.253 0.000 0.977 102 G CA 0.288 45.367 45.100 -0.035 0.000 0.641 102 G HN 0.420 nan 8.290 nan 0.000 0.533 103 F N 1.284 121.337 119.950 0.171 0.000 2.532 103 F HA 0.567 5.094 4.527 0.000 0.000 0.321 103 F C 0.456 176.362 175.800 0.177 0.000 1.089 103 F CA -0.914 57.114 58.000 0.046 0.000 0.926 103 F CB 1.439 40.243 39.000 -0.327 0.000 1.168 103 F HN 0.233 nan 8.300 nan 0.000 0.459 104 N N 1.771 120.636 118.700 0.275 0.000 2.399 104 N HA 0.076 4.816 4.740 0.000 0.000 0.250 104 N C 0.677 176.404 175.510 0.360 0.000 1.272 104 N CA -0.389 52.822 53.050 0.269 0.000 0.928 104 N CB 0.526 39.131 38.487 0.198 0.000 1.158 104 N HN 0.483 nan 8.380 nan 0.000 0.463 105 M N -0.213 119.565 119.600 0.296 0.000 2.358 105 M HA -0.035 4.445 4.480 0.000 0.000 0.264 105 M C 1.738 178.335 176.300 0.496 0.000 1.064 105 M CA 1.077 56.560 55.300 0.304 0.000 1.093 105 M CB -1.785 30.825 32.600 0.016 0.000 1.401 105 M HN 0.833 nan 8.290 nan 0.000 0.440 106 A N 0.153 123.229 122.820 0.425 0.000 1.898 106 A HA -0.115 4.205 4.320 0.000 0.000 0.216 106 A C 2.136 179.934 177.584 0.356 0.000 1.181 106 A CA 1.195 53.496 52.037 0.440 0.000 0.620 106 A CB -0.340 18.779 19.000 0.199 0.000 0.819 106 A HN 0.393 nan 8.150 nan 0.000 0.442 107 E N -0.663 119.670 120.200 0.222 0.000 2.051 107 E HA -0.230 4.120 4.350 0.000 0.000 0.192 107 E C 1.843 178.454 176.600 0.019 0.000 0.991 107 E CA 1.222 57.653 56.400 0.052 0.000 0.799 107 E CB -0.432 29.248 29.700 -0.033 0.000 0.748 107 E HN 0.876 nan 8.360 nan 0.000 0.449 108 W N 0.149 121.595 121.300 0.242 0.000 2.358 108 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 108 W C 2.285 179.040 176.519 0.394 0.000 1.208 108 W CA 0.417 57.919 57.345 0.261 0.000 1.274 108 W CB -0.704 28.900 29.460 0.240 0.000 1.138 108 W HN 0.224 nan 8.180 nan 0.000 0.515 109 W N 0.706 122.357 121.300 0.585 0.000 2.338 109 W HA -0.203 4.457 4.660 -0.000 0.000 0.304 109 W C 1.963 178.566 176.519 0.141 0.000 1.212 109 W CA 1.898 59.458 57.345 0.357 0.000 1.264 109 W CB -0.703 28.997 29.460 0.399 0.000 1.142 109 W HN -0.215 nan 8.180 nan 0.000 0.512 110 L N 0.364 121.671 121.223 0.141 0.000 2.131 110 L HA -0.190 4.150 4.340 0.000 0.000 0.210 110 L C 2.600 179.355 176.870 -0.191 0.000 1.092 110 L CA 1.430 56.182 54.840 -0.146 0.000 0.759 110 L CB -1.149 40.907 42.059 -0.005 0.000 0.903 110 L HN 0.135 nan 8.230 nan 0.000 0.435 111 A N -0.500 122.278 122.820 -0.070 0.000 1.911 111 A HA 0.035 4.355 4.320 0.000 0.000 0.212 111 A C 1.651 179.211 177.584 -0.040 0.000 1.189 111 A CA 1.293 53.296 52.037 -0.057 0.000 0.639 111 A CB -0.008 18.971 19.000 -0.034 0.000 0.839 111 A HN 0.269 nan 8.150 nan 0.000 0.449 112 V N -3.473 116.450 119.914 0.014 0.000 3.111 112 V HA 0.578 4.698 4.120 0.000 0.000 0.343 112 V C 0.642 176.638 176.094 -0.163 0.000 1.417 112 V CA -0.028 62.269 62.300 -0.005 0.000 1.142 112 V CB -0.348 31.567 31.823 0.153 0.000 1.114 112 V HN 0.407 nan 8.190 nan 0.000 0.520 118 S N 2.453 118.184 115.700 0.053 0.000 2.600 118 S HA 0.464 4.934 4.470 0.000 0.000 0.265 118 S C 1.305 175.751 174.600 -0.258 0.000 1.325 118 S CA -0.557 57.653 58.200 0.017 0.000 1.002 118 S CB 0.292 63.465 63.200 -0.046 0.000 0.921 118 S HN 0.635 nan 8.310 nan 0.000 0.554 119 F N 2.365 121.836 119.950 -0.799 0.000 2.069 119 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 119 F C 2.558 177.956 175.800 -0.668 0.000 1.113 119 F CA 2.297 59.417 58.000 -1.467 0.000 1.214 119 F CB -1.180 36.915 39.000 -1.509 0.000 0.978 119 F HN 0.741 nan 8.300 nan 0.000 0.474 120 S N -0.555 114.709 115.700 -0.728 0.000 2.402 120 S HA -0.241 4.229 4.470 0.000 0.000 0.229 120 S C 2.036 176.397 174.600 -0.398 0.000 1.021 120 S CA 1.158 59.103 58.200 -0.425 0.000 0.974 120 S CB -0.926 62.456 63.200 0.304 0.000 0.800 120 S HN 0.723 nan 8.310 nan 0.000 0.484 121 E N 1.689 121.468 120.200 -0.701 0.000 2.072 121 E HA -0.065 4.285 4.350 0.000 0.000 0.191 121 E C 2.136 178.507 176.600 -0.382 0.000 0.985 121 E CA 0.940 56.812 56.400 -0.880 0.000 0.801 121 E CB -0.443 28.775 29.700 -0.804 0.000 0.750 121 E HN 0.666 nan 8.360 nan 0.000 0.452 122 A N 0.036 122.654 122.820 -0.337 0.000 1.898 122 A HA -0.136 4.184 4.320 0.000 0.000 0.216 122 A C 2.257 179.822 177.584 -0.031 0.000 1.181 122 A CA 1.299 53.257 52.037 -0.131 0.000 0.620 122 A CB -0.420 18.514 19.000 -0.110 0.000 0.819 122 A HN 0.505 nan 8.150 nan 0.000 0.442 123 C N -2.491 116.585 119.300 -0.374 0.000 2.735 123 C HA 0.357 4.817 4.460 0.000 0.000 0.271 123 C C -0.128 174.537 174.990 -0.542 0.000 1.281 123 C CA -0.506 58.225 59.018 -0.478 0.000 1.719 123 C CB -1.274 25.942 27.740 -0.873 0.000 2.024 123 C HN 0.501 nan 8.230 nan 0.000 0.566 124 Y N -0.169 120.056 120.300 -0.124 0.000 2.391 124 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 124 Y C 0.886 176.803 175.900 0.030 0.000 0.965 124 Y CA -1.077 57.013 58.100 -0.017 0.000 1.067 124 Y CB 0.585 39.035 38.460 -0.016 0.000 1.199 124 Y HN -0.086 nan 8.280 nan 0.000 0.450 125 L N 0.600 121.976 121.223 0.256 0.000 2.013 125 L HA -0.238 4.102 4.340 0.000 0.000 0.212 125 L C 1.879 178.753 176.870 0.007 0.000 1.073 125 L CA 2.007 56.913 54.840 0.110 0.000 0.753 125 L CB -0.688 41.434 42.059 0.104 0.000 0.890 125 L HN 0.753 nan 8.230 nan 0.000 0.432 126 T N -2.012 112.575 114.554 0.056 0.000 2.760 126 T HA -0.318 4.032 4.350 0.000 0.000 0.269 126 T C 1.719 176.292 174.700 -0.213 0.000 1.047 126 T CA 1.873 63.916 62.100 -0.094 0.000 1.139 126 T CB -0.478 68.382 68.868 -0.014 0.000 0.855 126 T HN 0.483 nan 8.240 nan 0.000 0.471 127 H N 1.204 120.156 119.070 -0.198 0.000 2.319 127 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 127 H C 2.523 177.671 175.328 -0.301 0.000 1.097 127 H CA 1.563 57.424 56.048 -0.312 0.000 1.285 127 H CB 0.167 29.896 29.762 -0.056 0.000 1.368 127 H HN 0.044 nan 8.280 nan 0.000 0.495 128 R N -0.180 120.325 120.500 0.007 0.000 2.075 128 R HA -0.080 4.260 4.340 0.000 0.000 0.232 128 R C 2.361 178.573 176.300 -0.146 0.000 1.126 128 R CA 0.747 56.833 56.100 -0.024 0.000 0.963 128 R CB -0.769 29.520 30.300 -0.018 0.000 0.858 128 R HN 0.316 nan 8.270 nan 0.000 0.435 129 L N 0.476 121.558 121.223 -0.235 0.000 2.042 129 L HA -0.197 4.143 4.340 0.000 0.000 0.210 129 L C 2.596 179.335 176.870 -0.219 0.000 1.076 129 L CA 1.509 56.181 54.840 -0.281 0.000 0.749 129 L CB -0.916 40.885 42.059 -0.429 0.000 0.893 129 L HN 0.156 nan 8.230 nan 0.000 0.432 130 C N -1.083 118.023 119.300 -0.324 0.000 2.453 130 C HA -0.094 4.366 4.460 0.000 0.000 0.277 130 C C 2.663 177.600 174.990 -0.088 0.000 1.262 130 C CA 0.194 59.045 59.018 -0.279 0.000 1.718 130 C CB -0.653 26.474 27.740 -1.022 0.000 2.031 130 C HN 0.509 nan 8.230 nan 0.000 0.480 131 E N 0.956 121.043 120.200 -0.188 0.000 2.160 131 E HA -0.142 4.208 4.350 0.000 0.000 0.195 131 E C 2.088 178.709 176.600 0.035 0.000 0.991 131 E CA 1.563 57.962 56.400 -0.001 0.000 0.810 131 E CB -0.411 29.310 29.700 0.035 0.000 0.742 131 E HN 0.681 nan 8.360 nan 0.000 0.466 132 A N 0.287 123.101 122.820 -0.009 0.000 2.275 132 A HA 0.054 4.374 4.320 0.000 0.000 0.212 132 A C 0.500 178.085 177.584 0.002 0.000 1.201 132 A CA 0.077 52.110 52.037 -0.006 0.000 0.843 132 A CB -0.149 18.829 19.000 -0.036 0.000 0.873 132 A HN 0.175 nan 8.150 nan 0.000 0.492 133 K N -0.124 120.294 120.400 0.030 0.000 3.071 133 K HA -0.150 4.170 4.320 0.000 0.000 0.265 133 K C -0.436 176.165 176.600 0.002 0.000 1.060 133 K CA 0.478 56.791 56.287 0.043 0.000 0.767 133 K CB -0.980 31.544 32.500 0.041 0.000 1.241 133 K HN 0.414 nan 8.250 nan 0.000 0.486 134 R N 0.256 120.720 120.500 -0.059 0.000 2.582 134 R HA 0.427 4.767 4.340 0.000 0.000 0.271 134 R C 0.654 176.865 176.300 -0.148 0.000 1.078 134 R CA 0.194 56.227 56.100 -0.113 0.000 1.127 134 R CB 0.556 30.737 30.300 -0.199 0.000 1.038 134 R HN 0.329 nan 8.270 nan 0.000 0.500 135 A N 3.657 126.377 122.820 -0.168 0.000 2.351 135 A HA 0.336 4.656 4.320 0.000 0.000 0.257 135 A C -1.497 175.789 177.584 -0.496 0.000 1.087 135 A CA -1.133 50.706 52.037 -0.329 0.000 0.798 135 A CB 0.126 18.976 19.000 -0.250 0.000 1.033 135 A HN 0.497 nan 8.150 nan 0.000 0.488 136 P HA 0.069 nan 4.420 nan 0.000 0.249 136 P C -0.030 177.040 177.300 -0.383 0.000 1.229 136 P CA 0.603 63.402 63.100 -0.502 0.000 0.788 136 P CB 0.262 31.419 31.700 -0.905 0.000 1.072 137 R N -0.425 119.694 120.500 -0.634 0.000 2.686 137 R HA 0.493 4.833 4.340 0.000 0.000 0.286 137 R C 0.398 176.440 176.300 -0.430 0.000 0.969 137 R CA -1.087 54.663 56.100 -0.584 0.000 0.898 137 R CB 1.456 31.172 30.300 -0.972 0.000 1.183 137 R HN -0.072 nan 8.270 nan 0.000 0.456 138 M N 2.590 122.072 119.600 -0.196 0.000 2.226 138 M HA 0.047 4.527 4.480 0.000 0.000 0.324 138 M C 1.603 177.942 176.300 0.064 0.000 1.112 138 M CA 0.311 55.577 55.300 -0.055 0.000 1.176 138 M CB 0.370 32.961 32.600 -0.015 0.000 1.430 138 M HN 0.660 nan 8.290 nan 0.000 0.462 139 L N 1.195 122.501 121.223 0.138 0.000 2.187 139 L HA -0.252 4.088 4.340 0.000 0.000 0.213 139 L C 1.589 178.569 176.870 0.183 0.000 1.100 139 L CA 1.229 56.200 54.840 0.218 0.000 0.765 139 L CB -0.669 41.459 42.059 0.115 0.000 0.904 139 L HN 0.732 nan 8.230 nan 0.000 0.437 140 D N -0.803 119.666 120.400 0.116 0.000 2.363 140 D HA -0.012 4.628 4.640 0.000 0.000 0.226 140 D C 1.512 177.880 176.300 0.114 0.000 1.020 140 D CA 0.873 54.927 54.000 0.089 0.000 0.892 140 D CB 0.067 40.897 40.800 0.051 0.000 0.900 140 D HN 0.284 nan 8.370 nan 0.000 0.531 141 G N -0.070 108.838 108.800 0.180 0.000 2.213 141 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 141 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 141 G C 0.408 175.335 174.900 0.045 0.000 0.991 141 G CA 0.309 45.516 45.100 0.179 0.000 0.629 141 G HN 0.870 nan 8.290 nan 0.000 0.517 142 S N 0.755 116.464 115.700 0.014 0.000 2.576 142 S HA 0.657 5.127 4.470 0.000 0.000 0.276 142 S C 0.410 174.972 174.600 -0.063 0.000 1.339 142 S CA -0.600 57.592 58.200 -0.013 0.000 1.039 142 S CB 2.004 65.202 63.200 -0.004 0.000 0.902 142 S HN 0.920 nan 8.310 nan 0.000 0.516 143 L N 3.461 124.646 121.223 -0.064 0.000 2.456 143 L HA 0.242 4.582 4.340 0.000 0.000 0.272 143 L C 1.138 177.925 176.870 -0.139 0.000 1.189 143 L CA -0.487 54.283 54.840 -0.117 0.000 0.846 143 L CB -0.285 41.706 42.059 -0.114 0.000 1.111 143 L HN 0.865 nan 8.230 nan 0.000 0.475 144 F N 2.687 122.526 119.950 -0.185 0.000 2.216 144 F HA -0.086 4.441 4.527 0.000 0.000 0.300 144 F C 1.897 177.578 175.800 -0.199 0.000 1.085 144 F CA 1.099 58.968 58.000 -0.218 0.000 1.326 144 F CB -0.743 38.074 39.000 -0.305 0.000 1.027 144 F HN 0.532 nan 8.300 nan 0.000 0.497 145 A N 0.707 123.064 122.820 -0.771 0.000 1.997 145 A HA -0.168 4.152 4.320 0.000 0.000 0.221 145 A C 1.807 179.336 177.584 -0.091 0.000 1.172 145 A CA 1.684 53.473 52.037 -0.412 0.000 0.645 145 A CB -1.344 17.524 19.000 -0.219 0.000 0.813 145 A HN 0.642 nan 8.150 nan 0.000 0.454 160 Q N 0.203 120.001 119.800 -0.004 0.000 2.408 160 Q HA 0.222 4.562 4.340 0.000 0.000 0.205 160 Q C 1.619 177.615 176.000 -0.006 0.000 0.919 160 Q CA 0.472 56.273 55.803 -0.002 0.000 0.932 160 Q CB 0.308 29.046 28.738 0.000 0.000 1.058 160 Q HN 0.198 nan 8.270 nan 0.000 0.517 161 R N 1.739 122.224 120.500 -0.025 0.000 2.148 161 R HA 0.036 4.376 4.340 0.000 0.000 0.227 161 R C 1.929 178.182 176.300 -0.078 0.000 1.103 161 R CA 1.462 57.528 56.100 -0.056 0.000 0.983 161 R CB -0.646 29.606 30.300 -0.080 0.000 0.874 161 R HN 0.369 nan 8.270 nan 0.000 0.451 162 A N -0.419 122.367 122.820 -0.057 0.000 2.014 162 A HA -0.099 4.221 4.320 0.000 0.000 0.218 162 A C 1.985 179.503 177.584 -0.110 0.000 1.163 162 A CA 1.181 53.184 52.037 -0.058 0.000 0.652 162 A CB -0.338 18.657 19.000 -0.008 0.000 0.808 162 A HN 0.354 nan 8.150 nan 0.000 0.449 163 Q N -1.152 118.541 119.800 -0.178 0.000 2.172 163 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 163 Q C -0.647 174.906 176.000 -0.745 0.000 0.964 163 Q CA 1.082 56.624 55.803 -0.435 0.000 0.855 163 Q CB -0.116 28.336 28.738 -0.477 0.000 0.918 163 Q HN 0.571 nan 8.270 nan 0.000 0.444 164 F N 0.773 120.689 119.950 -0.057 0.000 2.660 164 F HA 0.357 4.884 4.527 0.000 0.000 0.352 164 F C -2.172 173.629 175.800 0.002 0.000 1.257 164 F CA -2.217 55.794 58.000 0.017 0.000 1.200 164 F CB 1.657 40.661 39.000 0.007 0.000 1.473 164 F HN -0.079 nan 8.300 nan 0.000 0.561 165 P HA 0.066 nan 4.420 nan 0.000 0.225 165 P C -0.480 176.622 177.300 -0.329 0.000 1.813 165 P CA -0.180 62.800 63.100 -0.201 0.000 1.013 165 P CB -0.804 30.740 31.700 -0.260 0.000 1.961 166 Y N 0.703 120.949 120.300 -0.090 0.000 2.550 166 Y HA 0.472 5.022 4.550 0.000 0.000 0.343 166 Y C 0.318 176.000 175.900 -0.364 0.000 1.245 166 Y CA -0.826 57.244 58.100 -0.050 0.000 1.462 166 Y CB 0.210 38.687 38.460 0.030 0.000 1.340 166 Y HN 0.357 nan 8.280 nan 0.000 0.604 167 A N 2.335 125.070 122.820 -0.141 0.000 3.184 167 A HA 0.819 5.139 4.320 0.000 0.000 0.206 167 A C -1.743 175.607 177.584 -0.390 0.000 1.262 167 A CA -0.943 50.867 52.037 -0.379 0.000 0.891 167 A CB 0.439 19.298 19.000 -0.235 0.000 1.526 167 A HN 0.814 nan 8.150 nan 0.000 0.508 168 Y N -1.676 118.661 120.300 0.061 0.000 2.576 168 Y HA 0.571 5.121 4.550 -0.000 0.000 0.346 168 Y C -0.478 175.219 175.900 -0.338 0.000 1.018 168 Y CA -0.462 57.612 58.100 -0.043 0.000 1.050 168 Y CB 1.819 40.395 38.460 0.193 0.000 1.280 168 Y HN 0.699 nan 8.280 nan 0.000 0.474 169 H N 1.725 120.870 119.070 0.125 0.000 2.472 169 H HA 0.679 5.235 4.556 0.000 0.000 0.338 169 H C -1.017 174.336 175.328 0.042 0.000 1.133 169 H CA -0.796 55.236 56.048 -0.027 0.000 1.216 169 H CB 1.459 31.252 29.762 0.051 0.000 1.497 169 H HN 0.569 nan 8.280 nan 0.000 0.500 170 F N -1.394 118.733 119.950 0.295 0.000 2.779 170 F HA 0.298 4.825 4.527 -0.000 0.000 0.316 170 F C -1.292 174.612 175.800 0.174 0.000 1.164 170 F CA -1.448 56.677 58.000 0.209 0.000 0.924 170 F CB 1.309 40.448 39.000 0.231 0.000 1.348 170 F HN 0.314 nan 8.300 nan 0.000 0.467 171 D N 1.209 121.911 120.400 0.504 0.000 2.295 171 D HA 0.354 4.994 4.640 0.000 0.000 0.248 171 D C 0.861 177.343 176.300 0.303 0.000 1.154 171 D CA 0.411 54.608 54.000 0.329 0.000 0.857 171 D CB 2.106 43.027 40.800 0.202 0.000 1.117 171 D HN 0.799 nan 8.370 nan 0.000 0.468 172 A N 4.737 127.733 122.820 0.294 0.000 1.877 172 A HA -0.203 4.117 4.320 0.000 0.000 0.216 172 A C 1.752 179.410 177.584 0.122 0.000 1.186 172 A CA 1.300 53.471 52.037 0.224 0.000 0.620 172 A CB -0.192 18.926 19.000 0.196 0.000 0.822 172 A HN 0.659 nan 8.150 nan 0.000 0.443 173 D N -0.262 120.208 120.400 0.117 0.000 2.116 173 D HA -0.149 4.491 4.640 0.000 0.000 0.193 173 D C 1.944 178.283 176.300 0.066 0.000 0.998 173 D CA 1.434 55.489 54.000 0.091 0.000 0.836 173 D CB -0.253 40.600 40.800 0.089 0.000 0.951 173 D HN 0.447 nan 8.370 nan 0.000 0.449 174 E N 0.575 120.815 120.200 0.066 0.000 2.077 174 E HA -0.118 4.232 4.350 0.000 0.000 0.193 174 E C 2.317 178.931 176.600 0.023 0.000 0.989 174 E CA 0.306 56.735 56.400 0.047 0.000 0.800 174 E CB -0.602 29.129 29.700 0.051 0.000 0.746 174 E HN 0.167 nan 8.360 nan 0.000 0.452 175 V N 1.258 121.137 119.914 -0.059 0.000 2.343 175 V HA -0.202 3.918 4.120 0.000 0.000 0.247 175 V C 2.226 178.319 176.094 -0.000 0.000 1.051 175 V CA 2.107 64.331 62.300 -0.127 0.000 1.036 175 V CB -0.467 31.023 31.823 -0.555 0.000 0.654 175 V HN 0.254 nan 8.190 nan 0.000 0.451 176 A N -0.164 122.666 122.820 0.017 0.000 1.902 176 A HA -0.250 4.070 4.320 0.000 0.000 0.217 176 A C 2.337 179.844 177.584 -0.129 0.000 1.181 176 A CA 2.079 54.149 52.037 0.055 0.000 0.623 176 A CB -0.677 18.420 19.000 0.161 0.000 0.818 176 A HN 0.586 nan 8.150 nan 0.000 0.443 177 R N -2.137 118.318 120.500 -0.076 0.000 2.073 177 R HA -0.174 4.166 4.340 0.000 0.000 0.234 177 R C 2.116 178.328 176.300 -0.146 0.000 1.134 177 R CA 1.940 57.959 56.100 -0.134 0.000 0.952 177 R CB -0.546 29.738 30.300 -0.026 0.000 0.850 177 R HN 0.660 nan 8.270 nan 0.000 0.433 178 Y N 0.942 121.162 120.300 -0.134 0.000 2.128 178 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 178 Y C 1.769 177.608 175.900 -0.102 0.000 1.154 178 Y CA 1.796 59.847 58.100 -0.083 0.000 1.149 178 Y CB -0.160 38.293 38.460 -0.011 0.000 0.976 178 Y HN 0.032 nan 8.280 nan 0.000 0.505 179 L N -0.407 120.778 121.223 -0.064 0.000 2.093 179 L HA -0.185 4.155 4.340 0.000 0.000 0.208 179 L C 2.707 179.396 176.870 -0.300 0.000 1.085 179 L CA 1.333 56.117 54.840 -0.093 0.000 0.755 179 L CB -0.877 41.239 42.059 0.095 0.000 0.904 179 L HN 0.335 nan 8.230 nan 0.000 0.435 180 S N -0.568 114.622 115.700 -0.849 0.000 2.383 180 S HA -0.274 4.196 4.470 0.000 0.000 0.229 180 S C 1.833 175.927 174.600 -0.844 0.000 1.030 180 S CA 1.502 58.670 58.200 -1.721 0.000 1.002 180 S CB -0.339 61.469 63.200 -2.320 0.000 0.829 180 S HN 0.517 nan 8.310 nan 0.000 0.467 181 E N 0.086 119.964 120.200 -0.537 0.000 2.047 181 E HA -0.171 4.179 4.350 0.000 0.000 0.191 181 E C 1.945 178.387 176.600 -0.263 0.000 0.987 181 E CA 1.035 57.223 56.400 -0.353 0.000 0.799 181 E CB -0.371 29.144 29.700 -0.308 0.000 0.752 181 E HN 0.730 nan 8.360 nan 0.000 0.449 182 Y N 0.604 120.665 120.300 -0.398 0.000 2.128 182 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 182 Y C 2.024 177.824 175.900 -0.167 0.000 1.154 182 Y CA 2.104 60.032 58.100 -0.287 0.000 1.149 182 Y CB -0.304 37.983 38.460 -0.288 0.000 0.976 182 Y HN 0.148 nan 8.280 nan 0.000 0.505 183 A N 0.062 122.943 122.820 0.102 0.000 1.897 183 A HA -0.092 4.228 4.320 0.000 0.000 0.215 183 A C 2.211 179.812 177.584 0.028 0.000 1.181 183 A CA 1.629 53.752 52.037 0.144 0.000 0.620 183 A CB -0.989 18.238 19.000 0.377 0.000 0.821 183 A HN 0.564 nan 8.150 nan 0.000 0.443 184 I N -0.003 120.537 120.570 -0.050 0.000 2.286 184 I HA -0.251 3.919 4.170 0.000 0.000 0.248 184 I C 2.850 178.919 176.117 -0.080 0.000 1.115 184 I CA 0.950 62.224 61.300 -0.044 0.000 1.392 184 I CB -0.234 37.707 38.000 -0.098 0.000 1.065 184 I HN 0.337 nan 8.210 nan 0.000 0.418 185 A N 0.593 123.325 122.820 -0.147 0.000 2.076 185 A HA -0.150 4.170 4.320 0.000 0.000 0.220 185 A C 2.143 179.624 177.584 -0.171 0.000 1.160 185 A CA 1.395 53.331 52.037 -0.167 0.000 0.653 185 A CB -0.459 18.405 19.000 -0.226 0.000 0.801 185 A HN 0.387 nan 8.150 nan 0.000 0.455 186 R N -1.810 118.583 120.500 -0.178 0.000 2.507 186 R HA 0.313 4.653 4.340 0.000 0.000 0.298 186 R C 0.937 177.196 176.300 -0.068 0.000 0.999 186 R CA 0.511 56.518 56.100 -0.156 0.000 1.082 186 R CB 0.252 30.413 30.300 -0.231 0.000 1.246 186 R HN 0.607 nan 8.270 nan 0.000 0.553 187 G N 0.310 109.088 108.800 -0.036 0.000 2.159 187 G HA2 -0.229 3.731 3.960 0.000 0.000 0.227 187 G HA3 -0.229 3.731 3.960 0.000 0.000 0.227 187 G C 0.083 175.003 174.900 0.034 0.000 0.986 187 G CA -0.312 44.787 45.100 -0.002 0.000 0.651 187 G HN 0.120 nan 8.290 nan 0.000 0.523 188 V N 2.044 121.995 119.914 0.062 0.000 2.479 188 V HA 0.254 4.374 4.120 0.000 0.000 0.281 188 V C 1.391 177.562 176.094 0.129 0.000 1.031 188 V CA -0.050 62.316 62.300 0.109 0.000 1.038 188 V CB 1.065 33.002 31.823 0.190 0.000 0.981 188 V HN 0.508 nan 8.190 nan 0.000 0.478 189 R N 4.619 125.183 120.500 0.106 0.000 2.442 189 R HA 0.141 4.481 4.340 0.000 0.000 0.291 189 R C -0.188 176.229 176.300 0.195 0.000 1.069 189 R CA -0.230 55.941 56.100 0.118 0.000 1.022 189 R CB 0.249 30.590 30.300 0.069 0.000 0.976 189 R HN 0.905 nan 8.270 nan 0.000 0.443 190 H N 3.831 122.954 119.070 0.088 0.000 2.539 190 H HA 0.371 4.927 4.556 0.000 0.000 0.332 190 H C -1.425 173.920 175.328 0.029 0.000 1.031 190 H CA -0.941 55.180 56.048 0.122 0.000 1.206 190 H CB 1.486 31.373 29.762 0.209 0.000 1.446 190 H HN 0.287 nan 8.280 nan 0.000 0.496 191 V N 6.515 126.344 119.914 -0.142 0.000 2.483 191 V HA 0.153 4.273 4.120 0.000 0.000 0.297 191 V C -0.378 175.479 176.094 -0.395 0.000 1.027 191 V CA -0.780 61.306 62.300 -0.356 0.000 0.855 191 V CB 1.688 33.311 31.823 -0.333 0.000 0.995 191 V HN 0.516 nan 8.190 nan 0.000 0.424 192 V N 4.680 124.337 119.914 -0.427 0.000 2.333 192 V HA 0.667 4.787 4.120 0.000 0.000 0.274 192 V C -0.372 175.642 176.094 -0.134 0.000 1.028 192 V CA 0.071 62.230 62.300 -0.235 0.000 0.851 192 V CB 1.168 32.881 31.823 -0.184 0.000 1.000 192 V HN 0.970 nan 8.190 nan 0.000 0.456 193 D N 2.161 122.517 120.400 -0.073 0.000 2.807 193 D HA 0.186 4.826 4.640 0.000 0.000 0.279 193 D C -1.844 174.466 176.300 0.018 0.000 1.247 193 D CA -0.512 53.491 54.000 0.004 0.000 0.749 193 D CB 2.377 43.183 40.800 0.010 0.000 1.264 193 D HN 0.389 nan 8.370 nan 0.000 0.421 194 D N 0.535 120.962 120.400 0.046 0.000 2.177 194 D HA 0.319 4.959 4.640 0.000 0.000 0.247 194 D C -0.130 176.202 176.300 0.053 0.000 1.063 194 D CA -0.303 53.722 54.000 0.042 0.000 0.867 194 D CB 2.152 42.978 40.800 0.043 0.000 1.168 194 D HN -0.015 nan 8.370 nan 0.000 0.445 195 V N 3.280 123.219 119.914 0.042 0.000 2.455 195 V HA 0.015 4.135 4.120 0.000 0.000 0.273 195 V C 1.263 177.392 176.094 0.057 0.000 1.045 195 V CA 0.259 62.592 62.300 0.055 0.000 0.976 195 V CB 1.239 33.082 31.823 0.033 0.000 0.993 195 V HN 0.491 nan 8.190 nan 0.000 0.475 196 Q N 2.614 122.468 119.800 0.091 0.000 2.394 196 Q HA 0.188 4.528 4.340 0.000 0.000 0.218 196 Q C 0.510 176.582 176.000 0.119 0.000 0.907 196 Q CA 0.432 56.289 55.803 0.090 0.000 0.919 196 Q CB 0.827 29.623 28.738 0.097 0.000 1.051 196 Q HN 0.827 nan 8.270 nan 0.000 0.538 197 H N -0.471 118.596 119.070 -0.005 0.000 2.954 197 H HA 0.349 4.905 4.556 0.000 0.000 0.361 197 H C -1.724 173.557 175.328 -0.079 0.000 1.122 197 H CA -0.597 55.400 56.048 -0.085 0.000 1.217 197 H CB 1.876 31.525 29.762 -0.188 0.000 1.776 197 H HN -0.163 nan 8.280 nan 0.000 0.533 198 V N 4.093 123.596 119.914 -0.686 0.000 2.350 198 V HA 0.333 4.453 4.120 0.000 0.000 0.276 198 V C 1.011 176.600 176.094 -0.842 0.000 1.028 198 V CA -0.334 61.627 62.300 -0.564 0.000 0.860 198 V CB 1.024 32.635 31.823 -0.353 0.000 0.990 198 V HN 0.831 nan 8.190 nan 0.000 0.453 199 G N 4.007 112.507 108.800 -0.501 0.000 2.467 199 G HA2 0.519 4.479 3.960 0.000 0.000 0.257 199 G HA3 0.519 4.479 3.960 0.000 0.000 0.257 199 G C -0.607 174.190 174.900 -0.171 0.000 1.227 199 G CA -0.236 44.713 45.100 -0.252 0.000 0.835 199 G HN 0.655 nan 8.290 nan 0.000 0.556 200 Q N 0.072 119.822 119.800 -0.085 0.000 2.394 200 Q HA 0.301 4.641 4.340 0.000 0.000 0.273 200 Q C -0.695 175.314 176.000 0.015 0.000 1.089 200 Q CA -0.945 54.831 55.803 -0.045 0.000 0.812 200 Q CB 2.366 31.076 28.738 -0.046 0.000 1.353 200 Q HN 0.783 nan 8.270 nan 0.000 0.438 201 D N -0.352 120.073 120.400 0.041 0.000 2.478 201 D HA -0.058 4.582 4.640 0.000 0.000 0.274 201 D C 0.605 176.920 176.300 0.024 0.000 1.234 201 D CA -0.263 53.758 54.000 0.035 0.000 1.069 201 D CB 0.404 41.221 40.800 0.029 0.000 1.113 201 D HN 0.655 nan 8.370 nan 0.000 0.571 202 E N -1.255 118.945 120.200 -0.000 0.000 2.472 202 E HA -0.112 4.238 4.350 0.000 0.000 0.200 202 E C 1.290 177.884 176.600 -0.010 0.000 1.046 202 E CA 0.672 57.067 56.400 -0.008 0.000 0.871 202 E CB -0.241 29.446 29.700 -0.022 0.000 0.806 202 E HN 0.306 nan 8.360 nan 0.000 0.533 203 R N -0.296 120.198 120.500 -0.009 0.000 2.437 203 R HA 0.198 4.538 4.340 0.000 0.000 0.257 203 R C 0.770 177.172 176.300 0.169 0.000 0.927 203 R CA 0.364 56.472 56.100 0.013 0.000 1.078 203 R CB 1.009 31.210 30.300 -0.166 0.000 1.161 203 R HN 0.328 nan 8.270 nan 0.000 0.529 204 G N 0.600 109.487 108.800 0.144 0.000 2.159 204 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 204 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 204 G C -0.371 174.634 174.900 0.176 0.000 0.977 204 G CA -0.191 44.987 45.100 0.130 0.000 0.652 204 G HN 0.168 nan 8.290 nan 0.000 0.531 205 W N 0.442 121.677 121.300 -0.108 0.000 2.202 205 W HA 0.670 5.330 4.660 -0.000 0.000 0.332 205 W C 1.108 177.532 176.519 -0.158 0.000 1.263 205 W CA -1.117 56.145 57.345 -0.139 0.000 1.223 205 W CB 0.260 29.622 29.460 -0.162 0.000 1.128 205 W HN 0.102 nan 8.180 nan 0.000 0.573 206 I N 3.060 123.578 120.570 -0.086 0.000 2.533 206 I HA -0.077 4.093 4.170 0.000 0.000 0.284 206 I C 1.330 177.341 176.117 -0.177 0.000 1.109 206 I CA 0.433 61.540 61.300 -0.321 0.000 1.412 206 I CB 0.687 38.222 38.000 -0.776 0.000 1.396 206 I HN 0.538 nan 8.210 nan 0.000 0.543 207 S N 3.612 119.239 115.700 -0.122 0.000 2.497 207 S HA 0.413 4.883 4.470 0.000 0.000 0.221 207 S C 0.653 175.352 174.600 0.166 0.000 1.037 207 S CA 0.161 58.411 58.200 0.083 0.000 0.920 207 S CB 0.740 63.992 63.200 0.088 0.000 0.800 207 S HN 0.855 nan 8.310 nan 0.000 0.505 208 G N 0.701 109.497 108.800 -0.007 0.000 2.368 208 G HA2 0.441 4.401 3.960 0.000 0.000 0.293 208 G HA3 0.441 4.401 3.960 0.000 0.000 0.293 208 G C -1.456 173.478 174.900 0.056 0.000 1.467 208 G CA -0.261 44.929 45.100 0.150 0.000 0.804 208 G HN 0.939 nan 8.290 nan 0.000 0.535 209 V N -1.530 118.479 119.914 0.159 0.000 2.435 209 V HA 0.771 4.891 4.120 0.000 0.000 0.290 209 V C -0.676 175.540 176.094 0.202 0.000 1.030 209 V CA -1.182 61.209 62.300 0.150 0.000 0.881 209 V CB 1.125 33.013 31.823 0.108 0.000 0.983 209 V HN 0.703 nan 8.190 nan 0.000 0.445 210 H N 3.184 122.279 119.070 0.043 0.000 2.594 210 H HA 0.613 5.169 4.556 0.000 0.000 0.304 210 H C 0.817 176.194 175.328 0.081 0.000 1.068 210 H CA 0.283 56.383 56.048 0.088 0.000 1.308 210 H CB 1.116 30.965 29.762 0.145 0.000 1.409 210 H HN 1.047 nan 8.280 nan 0.000 0.460 211 T N -0.365 114.283 114.554 0.156 0.000 2.927 211 T HA 0.243 4.593 4.350 0.000 0.000 0.281 211 T C 1.382 176.160 174.700 0.130 0.000 0.998 211 T CA -1.072 61.108 62.100 0.134 0.000 1.019 211 T CB 1.603 70.548 68.868 0.129 0.000 1.061 211 T HN 0.472 nan 8.240 nan 0.000 0.518 212 K N 0.013 120.482 120.400 0.116 0.000 2.063 212 K HA -0.092 4.228 4.320 0.000 0.000 0.208 212 K C 1.679 178.322 176.600 0.071 0.000 1.048 212 K CA 1.458 57.798 56.287 0.088 0.000 0.928 212 K CB 0.030 32.575 32.500 0.075 0.000 0.713 212 K HN 0.572 nan 8.250 nan 0.000 0.442 213 Q N -1.303 118.556 119.800 0.098 0.000 2.140 213 Q HA 0.072 4.412 4.340 0.000 0.000 0.227 213 Q C 0.145 176.025 176.000 -0.199 0.000 0.798 213 Q CA 0.353 56.135 55.803 -0.035 0.000 0.987 213 Q CB 1.020 29.714 28.738 -0.074 0.000 1.161 213 Q HN 0.408 nan 8.270 nan 0.000 0.480 214 H N -0.449 118.626 119.070 0.009 0.000 2.662 214 H HA 0.404 4.960 4.556 -0.000 0.000 0.268 214 H C 0.929 176.254 175.328 -0.005 0.000 1.152 214 H CA 0.394 56.444 56.048 0.002 0.000 1.072 214 H CB 0.910 30.673 29.762 0.001 0.000 1.660 214 H HN 0.331 nan 8.280 nan 0.000 0.584 215 G N 1.121 109.963 108.800 0.069 0.000 2.575 215 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 215 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 215 G C -0.005 174.873 174.900 -0.036 0.000 1.264 215 G CA 0.001 45.108 45.100 0.012 0.000 0.935 215 G HN 0.497 nan 8.290 nan 0.000 0.568 216 E N -0.254 119.862 120.200 -0.140 0.000 2.259 216 E HA 0.530 4.880 4.350 0.000 0.000 0.281 216 E C -0.005 176.555 176.600 -0.065 0.000 1.027 216 E CA -0.603 55.646 56.400 -0.250 0.000 0.838 216 E CB 0.376 29.820 29.700 -0.427 0.000 1.066 216 E HN 0.439 nan 8.360 nan 0.000 0.401 217 I N 3.386 123.957 120.570 0.001 0.000 2.378 217 I HA 0.246 4.416 4.170 0.000 0.000 0.291 217 I C -0.300 175.905 176.117 0.146 0.000 0.992 217 I CA -0.444 60.893 61.300 0.062 0.000 1.154 217 I CB 1.863 39.901 38.000 0.063 0.000 1.315 217 I HN 0.404 nan 8.210 nan 0.000 0.448 218 S N 3.036 118.808 115.700 0.119 0.000 2.638 218 S HA 0.963 5.433 4.470 0.000 0.000 0.302 218 S C -0.085 174.526 174.600 0.017 0.000 1.096 218 S CA -0.700 57.612 58.200 0.188 0.000 0.953 218 S CB 2.339 65.631 63.200 0.153 0.000 1.107 218 S HN 0.908 nan 8.310 nan 0.000 0.503 219 G N 0.063 108.824 108.800 -0.066 0.000 2.441 219 G HA2 0.384 4.344 3.960 0.000 0.000 0.294 219 G HA3 0.384 4.344 3.960 0.000 0.000 0.294 219 G C -0.926 173.890 174.900 -0.140 0.000 1.393 219 G CA -0.581 44.394 45.100 -0.210 0.000 0.796 219 G HN 0.506 nan 8.290 nan 0.000 0.494 220 D N -1.108 119.267 120.400 -0.041 0.000 2.162 220 D HA 0.051 4.691 4.640 0.000 0.000 0.203 220 D C 0.582 177.039 176.300 0.260 0.000 0.967 220 D CA 0.992 55.108 54.000 0.193 0.000 0.840 220 D CB 0.503 41.440 40.800 0.229 0.000 0.972 220 D HN 0.148 nan 8.370 nan 0.000 0.482 221 L N 0.159 121.371 121.223 -0.019 0.000 2.385 221 L HA 0.396 4.736 4.340 0.000 0.000 0.273 221 L C -1.615 175.060 176.870 -0.325 0.000 0.990 221 L CA -0.619 54.228 54.840 0.012 0.000 0.821 221 L CB 1.609 43.657 42.059 -0.017 0.000 1.279 221 L HN -0.307 nan 8.230 nan 0.000 0.412 222 F N 4.561 124.476 119.950 -0.058 0.000 2.444 222 F HA 0.616 5.143 4.527 0.000 0.000 0.342 222 F C -0.119 175.589 175.800 -0.154 0.000 1.121 222 F CA -0.806 57.140 58.000 -0.090 0.000 0.997 222 F CB 1.951 40.899 39.000 -0.087 0.000 1.130 222 F HN 0.093 nan 8.300 nan 0.000 0.454 223 V N 2.435 122.348 119.914 -0.002 0.000 2.370 223 V HA 0.195 4.315 4.120 0.000 0.000 0.283 223 V C -0.515 175.555 176.094 -0.039 0.000 1.023 223 V CA -0.778 61.479 62.300 -0.072 0.000 0.857 223 V CB 1.456 33.217 31.823 -0.102 0.000 0.985 223 V HN 0.584 nan 8.190 nan 0.000 0.443 224 D N 3.958 124.328 120.400 -0.050 0.000 2.393 224 D HA 0.195 4.835 4.640 0.000 0.000 0.232 224 D C 0.014 176.280 176.300 -0.057 0.000 1.192 224 D CA -0.174 53.800 54.000 -0.043 0.000 0.882 224 D CB 0.872 41.648 40.800 -0.039 0.000 1.038 224 D HN 0.590 nan 8.370 nan 0.000 0.499 225 C N 3.314 122.570 119.300 -0.073 0.000 2.557 225 C HA 0.145 4.605 4.460 0.000 0.000 0.281 225 C C 1.761 176.696 174.990 -0.092 0.000 1.490 225 C CA -0.327 58.637 59.018 -0.090 0.000 1.771 225 C CB -1.265 26.401 27.740 -0.123 0.000 2.887 225 C HN 0.704 nan 8.230 nan 0.000 0.527 226 T N -1.890 112.620 114.554 -0.074 0.000 3.169 226 T HA 0.429 4.779 4.350 0.000 0.000 0.250 226 T C 1.159 175.806 174.700 -0.088 0.000 1.111 226 T CA 0.822 62.881 62.100 -0.068 0.000 1.010 226 T CB 0.077 68.917 68.868 -0.047 0.000 0.984 226 T HN 1.021 nan 8.240 nan 0.000 0.537 227 G N 1.305 110.025 108.800 -0.132 0.000 2.642 227 G HA2 -0.216 3.744 3.960 0.000 0.000 0.231 227 G HA3 -0.216 3.744 3.960 0.000 0.000 0.231 227 G C 0.136 174.940 174.900 -0.160 0.000 1.338 227 G CA -0.270 44.684 45.100 -0.244 0.000 0.883 227 G HN 0.122 nan 8.290 nan 0.000 0.570 228 F N 0.695 120.579 119.950 -0.110 0.000 2.214 228 F HA -0.129 4.398 4.527 0.000 0.000 0.302 228 F C 2.849 178.556 175.800 -0.155 0.000 1.063 228 F CA 2.197 60.110 58.000 -0.147 0.000 1.319 228 F CB -0.451 38.459 39.000 -0.150 0.000 1.046 228 F HN 0.529 nan 8.300 nan 0.000 0.505 229 R N 0.642 121.182 120.500 0.067 0.000 2.105 229 R HA -0.067 4.273 4.340 0.000 0.000 0.239 229 R C 1.426 177.712 176.300 -0.023 0.000 1.135 229 R CA 0.978 57.082 56.100 0.007 0.000 0.967 229 R CB -0.737 29.562 30.300 -0.001 0.000 0.861 229 R HN 0.339 nan 8.270 nan 0.000 0.442 230 G N 1.757 110.545 108.800 -0.021 0.000 2.395 230 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 230 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 230 G C 0.444 175.327 174.900 -0.029 0.000 0.953 230 G CA 0.581 45.669 45.100 -0.020 0.000 1.207 230 G HN 0.405 nan 8.290 nan 0.000 0.503 231 L N -0.266 120.936 121.223 -0.035 0.000 2.043 231 L HA -0.063 4.277 4.340 0.000 0.000 0.212 231 L C 2.635 179.469 176.870 -0.060 0.000 1.075 231 L CA 2.420 57.235 54.840 -0.042 0.000 0.752 231 L CB -0.242 41.793 42.059 -0.039 0.000 0.891 231 L HN 0.499 nan 8.230 nan 0.000 0.432 232 L N -1.700 119.484 121.223 -0.065 0.000 2.121 232 L HA -0.054 4.286 4.340 0.000 0.000 0.200 232 L C 2.494 179.318 176.870 -0.076 0.000 1.077 232 L CA 1.013 55.798 54.840 -0.093 0.000 0.766 232 L CB -0.696 41.304 42.059 -0.099 0.000 0.931 232 L HN 0.248 nan 8.230 nan 0.000 0.452 233 I N 0.530 121.072 120.570 -0.046 0.000 2.252 233 I HA -0.220 3.950 4.170 0.000 0.000 0.245 233 I C 1.825 177.938 176.117 -0.006 0.000 1.102 233 I CA 1.834 63.119 61.300 -0.024 0.000 1.385 233 I CB -0.176 37.828 38.000 0.007 0.000 1.064 233 I HN 0.246 nan 8.210 nan 0.000 0.414 234 N N -0.926 117.772 118.700 -0.002 0.000 2.420 234 N HA -0.001 4.739 4.740 0.000 0.000 0.185 234 N C 1.651 177.152 175.510 -0.015 0.000 1.033 234 N CA 0.583 53.636 53.050 0.005 0.000 0.879 234 N CB -0.069 38.423 38.487 0.008 0.000 1.071 234 N HN 0.304 nan 8.380 nan 0.000 0.437 235 Q N -0.289 119.494 119.800 -0.029 0.000 2.245 235 Q HA 0.077 4.417 4.340 0.000 0.000 0.201 235 Q C 1.060 177.033 176.000 -0.044 0.000 0.955 235 Q CA 1.071 56.855 55.803 -0.033 0.000 0.870 235 Q CB 0.294 29.012 28.738 -0.034 0.000 0.945 235 Q HN 0.343 nan 8.270 nan 0.000 0.461 236 T N 0.427 114.943 114.554 -0.064 0.000 2.988 236 T HA 0.121 4.471 4.350 0.000 0.000 0.240 236 T C 1.667 176.323 174.700 -0.073 0.000 1.014 236 T CA 0.317 62.365 62.100 -0.086 0.000 1.155 236 T CB 0.108 68.894 68.868 -0.137 0.000 0.872 236 T HN 0.082 nan 8.240 nan 0.000 0.440 237 L N 0.765 121.945 121.223 -0.072 0.000 2.558 237 L HA 0.293 4.633 4.340 0.000 0.000 0.225 237 L C 1.780 178.630 176.870 -0.034 0.000 1.128 237 L CA 0.347 55.148 54.840 -0.064 0.000 0.868 237 L CB -0.357 41.653 42.059 -0.083 0.000 1.006 237 L HN 0.543 nan 8.230 nan 0.000 0.454 238 G N 0.438 109.225 108.800 -0.020 0.000 2.160 238 G HA2 -0.236 3.724 3.960 0.000 0.000 0.251 238 G HA3 -0.236 3.724 3.960 0.000 0.000 0.251 238 G C 0.609 175.515 174.900 0.010 0.000 1.008 238 G CA -0.066 45.032 45.100 -0.004 0.000 0.724 238 G HN 0.511 nan 8.290 nan 0.000 0.514 239 G N -0.479 108.330 108.800 0.015 0.000 2.353 239 G HA2 0.400 4.360 3.960 0.000 0.000 0.239 239 G HA3 0.400 4.360 3.960 0.000 0.000 0.239 239 G C 0.344 175.281 174.900 0.061 0.000 1.295 239 G CA -0.218 44.903 45.100 0.035 0.000 0.884 239 G HN 0.595 nan 8.290 nan 0.000 0.537 240 R N 0.756 121.290 120.500 0.057 0.000 2.308 240 R HA 0.260 4.600 4.340 0.000 0.000 0.305 240 R C -0.809 175.553 176.300 0.103 0.000 1.053 240 R CA -0.470 55.673 56.100 0.073 0.000 0.957 240 R CB 0.990 31.313 30.300 0.038 0.000 1.022 240 R HN 0.468 nan 8.270 nan 0.000 0.461 241 F N 2.551 122.492 119.950 -0.015 0.000 2.410 241 F HA 0.158 4.685 4.527 0.000 0.000 0.349 241 F C 0.027 175.805 175.800 -0.037 0.000 1.117 241 F CA -0.246 57.735 58.000 -0.032 0.000 1.104 241 F CB 1.266 40.245 39.000 -0.036 0.000 1.122 241 F HN 0.330 nan 8.300 nan 0.000 0.483 242 Q N 5.167 124.619 119.800 -0.580 0.000 2.368 242 Q HA 0.248 4.588 4.340 0.000 0.000 0.256 242 Q C -0.634 175.060 176.000 -0.510 0.000 0.980 242 Q CA -0.478 55.119 55.803 -0.343 0.000 0.887 242 Q CB 1.245 29.860 28.738 -0.206 0.000 1.221 242 Q HN 0.715 nan 8.270 nan 0.000 0.458 243 S N 3.384 119.019 115.700 -0.107 0.000 2.565 243 S HA 0.226 4.696 4.470 0.000 0.000 0.276 243 S C 0.092 174.760 174.600 0.113 0.000 1.326 243 S CA -0.449 57.746 58.200 -0.007 0.000 1.045 243 S CB 0.284 63.560 63.200 0.127 0.000 0.918 243 S HN 0.606 nan 8.310 nan 0.000 0.505 244 F N 2.596 122.575 119.950 0.048 0.000 2.660 244 F HA 0.274 4.801 4.527 -0.000 0.000 0.302 244 F C 2.225 178.046 175.800 0.034 0.000 1.103 244 F CA -0.544 57.473 58.000 0.028 0.000 1.340 244 F CB -1.281 37.737 39.000 0.030 0.000 1.048 244 F HN 0.497 nan 8.300 nan 0.000 0.551 245 S N 0.672 116.489 115.700 0.195 0.000 2.402 245 S HA -0.236 4.234 4.470 0.000 0.000 0.233 245 S C 1.849 176.499 174.600 0.083 0.000 1.030 245 S CA 1.815 60.085 58.200 0.116 0.000 1.003 245 S CB -0.356 62.892 63.200 0.080 0.000 0.813 245 S HN 0.560 nan 8.310 nan 0.000 0.477 246 D N 1.412 121.864 120.400 0.087 0.000 2.218 246 D HA -0.097 4.543 4.640 0.000 0.000 0.204 246 D C 1.754 178.073 176.300 0.031 0.000 0.976 246 D CA 1.469 55.501 54.000 0.053 0.000 0.853 246 D CB -0.547 40.285 40.800 0.053 0.000 0.939 246 D HN 0.546 nan 8.370 nan 0.000 0.481 247 V N -3.175 116.762 119.914 0.038 0.000 3.635 247 V HA 0.354 4.474 4.120 0.000 0.000 0.266 247 V C 0.715 176.795 176.094 -0.023 0.000 1.316 247 V CA -0.290 62.010 62.300 -0.001 0.000 1.060 247 V CB -0.052 31.759 31.823 -0.019 0.000 0.820 247 V HN 0.038 nan 8.190 nan 0.000 0.447 248 L N 2.319 123.554 121.223 0.019 0.000 2.490 248 L HA 0.482 4.822 4.340 0.000 0.000 0.256 248 L C -2.023 174.863 176.870 0.027 0.000 1.089 248 L CA -1.066 53.774 54.840 -0.000 0.000 0.916 248 L CB 2.570 44.692 42.059 0.105 0.000 1.188 248 L HN -0.002 nan 8.230 nan 0.000 0.476 249 P HA -0.018 nan 4.420 nan 0.000 0.231 249 P C -0.002 177.334 177.300 0.060 0.000 1.168 249 P CA 0.202 63.321 63.100 0.032 0.000 0.779 249 P CB 0.127 31.855 31.700 0.048 0.000 0.844 250 N N 2.789 121.532 118.700 0.072 0.000 2.359 250 N HA -0.059 4.681 4.740 0.000 0.000 0.261 250 N C 0.974 176.494 175.510 0.018 0.000 1.267 250 N CA 0.621 53.714 53.050 0.072 0.000 0.864 250 N CB -0.147 38.445 38.487 0.175 0.000 1.063 250 N HN 0.342 nan 8.380 nan 0.000 0.474 251 N N 0.944 119.583 118.700 -0.102 0.000 2.082 251 N HA 0.087 4.827 4.740 0.000 0.000 0.228 251 N C -0.286 175.099 175.510 -0.208 0.000 1.341 251 N CA -0.019 52.964 53.050 -0.111 0.000 0.873 251 N CB 0.976 39.410 38.487 -0.089 0.000 1.137 251 N HN 0.322 nan 8.380 nan 0.000 0.505 252 R N -0.320 119.935 120.500 -0.408 0.000 2.774 252 R HA 0.835 5.175 4.340 0.000 0.000 0.272 252 R C -1.583 174.425 176.300 -0.487 0.000 1.000 252 R CA -0.793 55.020 56.100 -0.478 0.000 0.906 252 R CB 2.294 32.184 30.300 -0.684 0.000 1.227 252 R HN 0.140 nan 8.270 nan 0.000 0.468 253 A N 0.891 123.635 122.820 -0.127 0.000 2.515 253 A HA 0.693 5.013 4.320 0.000 0.000 0.298 253 A C -1.645 175.988 177.584 0.082 0.000 1.059 253 A CA -0.664 51.400 52.037 0.045 0.000 0.698 253 A CB 2.240 21.355 19.000 0.191 0.000 1.289 253 A HN 0.370 nan 8.150 nan 0.000 0.404 254 V N 1.146 121.050 119.914 -0.017 0.000 2.638 254 V HA 0.834 4.954 4.120 0.000 0.000 0.306 254 V C -0.194 175.742 176.094 -0.262 0.000 1.052 254 V CA 0.213 62.361 62.300 -0.253 0.000 0.885 254 V CB 1.390 32.937 31.823 -0.459 0.000 0.999 254 V HN 1.911 nan 8.190 nan 0.000 0.424 255 A N 6.878 129.573 122.820 -0.207 0.000 2.374 255 A HA 0.953 5.273 4.320 0.000 0.000 0.317 255 A C -1.388 176.126 177.584 -0.116 0.000 1.094 255 A CA -0.719 51.209 52.037 -0.181 0.000 0.765 255 A CB 1.645 20.679 19.000 0.058 0.000 1.268 255 A HN 0.896 nan 8.150 nan 0.000 0.438 256 L N 0.835 121.989 121.223 -0.116 0.000 2.370 256 L HA 0.589 4.929 4.340 0.000 0.000 0.266 256 L C 0.104 176.967 176.870 -0.012 0.000 1.002 256 L CA -0.633 54.172 54.840 -0.060 0.000 0.818 256 L CB 2.350 44.358 42.059 -0.085 0.000 1.325 256 L HN 0.835 nan 8.230 nan 0.000 0.418 257 R N 1.813 122.322 120.500 0.014 0.000 2.280 257 R HA 0.462 4.802 4.340 0.000 0.000 0.326 257 R C -1.358 174.950 176.300 0.012 0.000 1.080 257 R CA -0.384 55.739 56.100 0.037 0.000 1.002 257 R CB 0.852 31.184 30.300 0.053 0.000 1.136 257 R HN 0.346 nan 8.270 nan 0.000 0.509 258 V N 6.933 126.848 119.914 0.001 0.000 2.318 258 V HA 0.290 4.410 4.120 0.000 0.000 0.271 258 V C -2.032 174.051 176.094 -0.018 0.000 1.030 258 V CA -2.174 60.116 62.300 -0.018 0.000 0.844 258 V CB 1.173 32.974 31.823 -0.037 0.000 1.015 258 V HN 0.667 nan 8.190 nan 0.000 0.460 259 P HA 0.207 nan 4.420 nan 0.000 0.269 259 P C -0.321 176.949 177.300 -0.050 0.000 1.209 259 P CA -0.296 62.786 63.100 -0.030 0.000 0.776 259 P CB 0.606 32.291 31.700 -0.026 0.000 0.876 260 R N 2.048 122.507 120.500 -0.069 0.000 2.297 260 R HA 0.102 4.442 4.340 0.000 0.000 0.308 260 R C 1.357 177.595 176.300 -0.104 0.000 1.029 260 R CA -0.224 55.821 56.100 -0.092 0.000 0.929 260 R CB 0.389 30.620 30.300 -0.116 0.000 1.046 260 R HN 0.518 nan 8.270 nan 0.000 0.461 261 E N 2.738 122.881 120.200 -0.095 0.000 2.001 261 E HA -0.188 4.162 4.350 0.000 0.000 0.195 261 E C -0.121 176.405 176.600 -0.123 0.000 1.002 261 E CA 1.024 57.368 56.400 -0.093 0.000 0.819 261 E CB 0.051 29.706 29.700 -0.075 0.000 0.769 261 E HN 0.428 nan 8.360 nan 0.000 0.454 262 N N 0.667 119.287 118.700 -0.133 0.000 2.438 262 N HA -0.003 4.737 4.740 0.000 0.000 0.282 262 N C -0.225 175.136 175.510 -0.248 0.000 1.037 262 N CA -0.044 52.906 53.050 -0.168 0.000 0.942 262 N CB 1.248 39.660 38.487 -0.125 0.000 1.136 262 N HN 0.087 nan 8.380 nan 0.000 0.481 263 D N 1.779 121.947 120.400 -0.387 0.000 2.117 263 D HA -0.144 4.496 4.640 0.000 0.000 0.197 263 D C 0.393 176.400 176.300 -0.488 0.000 0.987 263 D CA 1.143 54.723 54.000 -0.700 0.000 0.829 263 D CB 0.364 40.368 40.800 -1.326 0.000 0.961 263 D HN 0.651 nan 8.370 nan 0.000 0.460 264 E N 0.994 121.016 120.200 -0.297 0.000 2.515 264 E HA -0.086 4.264 4.350 0.000 0.000 0.201 264 E C 0.858 177.409 176.600 -0.082 0.000 1.071 264 E CA 0.348 56.673 56.400 -0.126 0.000 0.880 264 E CB -0.046 29.609 29.700 -0.075 0.000 0.828 264 E HN 0.365 nan 8.360 nan 0.000 0.540 265 D N 0.037 120.369 120.400 -0.113 0.000 2.349 265 D HA -0.012 4.628 4.640 0.000 0.000 0.215 265 D C 0.818 177.070 176.300 -0.080 0.000 1.016 265 D CA 0.019 53.968 54.000 -0.084 0.000 0.870 265 D CB 0.112 40.857 40.800 -0.091 0.000 0.917 265 D HN 0.201 nan 8.370 nan 0.000 0.524 266 M N 1.585 121.147 119.600 -0.063 0.000 2.327 266 M HA -0.018 4.462 4.480 0.000 0.000 0.353 266 M C -0.277 175.999 176.300 -0.039 0.000 1.539 266 M CA 0.611 55.897 55.300 -0.023 0.000 1.039 266 M CB 0.256 32.916 32.600 0.099 0.000 1.967 266 M HN -0.305 nan 8.290 nan 0.000 0.459 267 R N 6.695 127.105 120.500 -0.150 0.000 2.460 267 R HA 0.451 4.791 4.340 0.000 0.000 0.303 267 R C -2.196 173.927 176.300 -0.294 0.000 0.968 267 R CA -1.587 54.326 56.100 -0.312 0.000 0.889 267 R CB 1.080 30.931 30.300 -0.749 0.000 1.123 267 R HN 0.437 nan 8.270 nan 0.000 0.455 268 P HA 0.130 nan 4.420 nan 0.000 0.231 268 P C -1.705 175.771 177.300 0.294 0.000 1.833 268 P CA -0.129 63.061 63.100 0.151 0.000 1.023 268 P CB 0.016 31.791 31.700 0.124 0.000 1.643 269 Y N -4.279 116.187 120.300 0.277 0.000 2.677 269 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 269 Y C -0.688 175.382 175.900 0.284 0.000 1.196 269 Y CA -1.284 56.987 58.100 0.286 0.000 1.059 269 Y CB 0.044 38.599 38.460 0.157 0.000 1.315 269 Y HN -0.376 nan 8.280 nan 0.000 0.455 270 T N 1.704 116.553 114.554 0.492 0.000 2.909 270 T HA 0.559 4.909 4.350 0.000 0.000 0.289 270 T C -0.542 174.309 174.700 0.251 0.000 1.005 270 T CA -0.309 61.971 62.100 0.300 0.000 1.084 270 T CB 1.116 70.174 68.868 0.316 0.000 0.975 270 T HN 0.679 nan 8.240 nan 0.000 0.509 271 T N 2.185 116.839 114.554 0.166 0.000 2.829 271 T HA 0.653 5.003 4.350 0.000 0.000 0.280 271 T C -0.538 174.227 174.700 0.108 0.000 0.999 271 T CA -0.663 61.494 62.100 0.096 0.000 0.983 271 T CB 1.383 70.314 68.868 0.105 0.000 0.968 271 T HN 0.683 nan 8.240 nan 0.000 0.446 272 A N 2.742 125.532 122.820 -0.051 0.000 2.323 272 A HA 0.657 4.977 4.320 0.000 0.000 0.305 272 A C 0.031 177.854 177.584 0.398 0.000 1.275 272 A CA -0.703 51.442 52.037 0.180 0.000 0.804 272 A CB 0.477 19.245 19.000 -0.385 0.000 1.152 272 A HN 0.694 nan 8.150 nan 0.000 0.487 273 T N 2.370 117.173 114.554 0.414 0.000 2.770 273 T HA 0.571 4.921 4.350 0.000 0.000 0.283 273 T C 0.411 175.151 174.700 0.066 0.000 0.988 273 T CA -0.001 62.214 62.100 0.192 0.000 0.957 273 T CB 1.380 70.276 68.868 0.047 0.000 0.930 273 T HN 1.007 nan 8.240 nan 0.000 0.443 274 A N 5.571 128.183 122.820 -0.348 0.000 2.450 274 A HA 0.591 4.911 4.320 0.000 0.000 0.255 274 A C 0.421 177.903 177.584 -0.169 0.000 1.096 274 A CA -0.298 51.425 52.037 -0.523 0.000 0.778 274 A CB 0.008 18.282 19.000 -1.210 0.000 1.031 274 A HN 0.714 nan 8.150 nan 0.000 0.494 275 M N 1.534 121.147 119.600 0.023 0.000 2.653 275 M HA 0.265 4.745 4.480 0.000 0.000 0.262 275 M C 1.838 178.248 176.300 0.183 0.000 1.002 275 M CA 0.139 55.393 55.300 -0.076 0.000 1.084 275 M CB 0.457 32.766 32.600 -0.485 0.000 1.511 275 M HN 0.896 nan 8.290 nan 0.000 0.612 276 S N -0.003 115.768 115.700 0.118 0.000 2.414 276 S HA 0.147 4.617 4.470 0.000 0.000 0.227 276 S C 0.898 175.554 174.600 0.095 0.000 1.022 276 S CA 0.766 59.088 58.200 0.203 0.000 0.958 276 S CB -0.081 63.189 63.200 0.117 0.000 0.797 276 S HN 0.708 nan 8.310 nan 0.000 0.493 277 A N -0.177 122.575 122.820 -0.113 0.000 2.843 277 A HA 0.748 5.068 4.320 0.000 0.000 0.248 277 A C 0.546 177.420 177.584 -1.182 0.000 0.904 277 A CA -0.102 51.474 52.037 -0.768 0.000 1.091 277 A CB -0.108 18.743 19.000 -0.249 0.000 1.208 277 A HN 1.232 nan 8.150 nan 0.000 0.476 278 G N -0.545 107.720 108.800 -0.892 0.000 2.403 278 G HA2 0.358 4.318 3.960 0.000 0.000 0.223 278 G HA3 0.358 4.318 3.960 0.000 0.000 0.223 278 G C -1.234 173.898 174.900 0.387 0.000 1.287 278 G CA 0.080 45.079 45.100 -0.167 0.000 0.982 278 G HN 1.324 nan 8.290 nan 0.000 0.471 279 W N -0.967 120.536 121.300 0.339 0.000 3.025 279 W HA 0.787 5.447 4.660 0.000 0.000 0.343 279 W C -1.427 175.236 176.519 0.240 0.000 1.246 279 W CA -1.395 56.073 57.345 0.206 0.000 1.178 279 W CB 1.257 30.896 29.460 0.298 0.000 1.463 279 W HN 0.891 nan 8.180 nan 0.000 0.578 280 M N 2.924 122.636 119.600 0.186 0.000 2.393 280 M HA 0.457 4.937 4.480 0.000 0.000 0.299 280 M C -1.540 174.897 176.300 0.228 0.000 1.103 280 M CA -0.481 54.746 55.300 -0.121 0.000 0.910 280 M CB 2.405 34.844 32.600 -0.268 0.000 1.659 280 M HN 0.541 nan 8.290 nan 0.000 0.445 281 W N 3.470 124.794 121.300 0.040 0.000 2.448 281 W HA 0.768 5.428 4.660 0.000 0.000 0.339 281 W C -1.663 174.907 176.519 0.085 0.000 1.124 281 W CA -0.567 56.917 57.345 0.231 0.000 1.262 281 W CB 0.551 30.168 29.460 0.262 0.000 1.251 281 W HN 0.562 nan 8.180 nan 0.000 0.597 282 T N 4.788 119.571 114.554 0.381 0.000 2.864 282 T HA 0.456 4.806 4.350 0.000 0.000 0.299 282 T C -0.676 174.135 174.700 0.185 0.000 1.011 282 T CA -0.432 61.796 62.100 0.213 0.000 0.975 282 T CB 0.363 69.260 68.868 0.049 0.000 0.962 282 T HN 0.388 nan 8.240 nan 0.000 0.448 283 I N 5.299 125.990 120.570 0.202 0.000 2.371 283 I HA 0.289 4.459 4.170 0.000 0.000 0.282 283 I C -2.404 173.595 176.117 -0.197 0.000 1.031 283 I CA -2.583 58.657 61.300 -0.100 0.000 1.180 283 I CB 1.829 39.842 38.000 0.022 0.000 1.336 283 I HN 0.252 nan 8.210 nan 0.000 0.467 284 P HA 0.179 nan 4.420 nan 0.000 0.271 284 P C -0.290 176.971 177.300 -0.065 0.000 1.380 284 P CA 0.172 63.147 63.100 -0.209 0.000 0.992 284 P CB 0.199 31.762 31.700 -0.228 0.000 1.230 285 L N 2.429 123.674 121.223 0.037 0.000 2.490 285 L HA 0.288 4.628 4.340 0.000 0.000 0.245 285 L C 1.828 178.807 176.870 0.182 0.000 1.185 285 L CA -0.553 54.372 54.840 0.141 0.000 0.813 285 L CB 0.078 42.230 42.059 0.155 0.000 1.233 285 L HN 0.252 nan 8.230 nan 0.000 0.489 286 F N 0.060 120.049 119.950 0.065 0.000 2.161 286 F HA -0.200 4.327 4.527 0.000 0.000 0.300 286 F C 2.107 177.988 175.800 0.135 0.000 1.089 286 F CA 1.645 59.693 58.000 0.080 0.000 1.282 286 F CB 0.210 39.222 39.000 0.019 0.000 1.010 286 F HN 0.364 nan 8.300 nan 0.000 0.485 287 K N -0.452 119.956 120.400 0.012 0.000 2.402 287 K HA 0.164 4.484 4.320 0.000 0.000 0.204 287 K C -0.494 176.078 176.600 -0.047 0.000 1.056 287 K CA -0.213 56.018 56.287 -0.094 0.000 1.069 287 K CB 0.543 33.044 32.500 0.001 0.000 0.888 287 K HN 0.238 nan 8.250 nan 0.000 0.546 288 R N -0.770 119.727 120.500 -0.005 0.000 2.728 288 R HA 0.296 4.636 4.340 0.000 0.000 0.274 288 R C -1.964 174.341 176.300 0.009 0.000 1.030 288 R CA -0.885 55.215 56.100 -0.001 0.000 0.876 288 R CB 0.747 31.062 30.300 0.026 0.000 1.259 288 R HN -0.256 nan 8.270 nan 0.000 0.468 289 D N 0.385 120.785 120.400 -0.001 0.000 2.278 289 D HA 0.393 5.033 4.640 0.000 0.000 0.245 289 D C -0.362 175.966 176.300 0.048 0.000 1.052 289 D CA -0.056 53.946 54.000 0.004 0.000 0.834 289 D CB 1.983 42.765 40.800 -0.030 0.000 1.194 289 D HN 0.676 nan 8.370 nan 0.000 0.481 290 G N 1.885 110.755 108.800 0.117 0.000 2.356 290 G HA2 0.374 4.334 3.960 0.000 0.000 0.298 290 G HA3 0.374 4.334 3.960 0.000 0.000 0.298 290 G C -0.129 174.889 174.900 0.196 0.000 1.145 290 G CA -0.510 44.719 45.100 0.216 0.000 0.850 290 G HN 0.349 nan 8.290 nan 0.000 0.487 291 N N 0.279 118.952 118.700 -0.044 0.000 2.295 291 N HA 0.601 5.341 4.740 0.000 0.000 0.293 291 N C -0.496 174.463 175.510 -0.918 0.000 1.040 291 N CA -0.396 52.391 53.050 -0.439 0.000 0.840 291 N CB 2.541 40.862 38.487 -0.275 0.000 1.468 291 N HN 0.716 nan 8.380 nan 0.000 0.478 292 G N 0.645 108.303 108.800 -1.905 0.000 2.638 292 G HA2 0.376 4.336 3.960 0.000 0.000 0.302 292 G HA3 0.376 4.336 3.960 0.000 0.000 0.302 292 G C -2.026 172.183 174.900 -1.151 0.000 1.365 292 G CA -0.236 43.675 45.100 -1.982 0.000 0.987 292 G HN 0.345 nan 8.290 nan 0.000 0.495 293 Y N 2.815 122.674 120.300 -0.735 0.000 2.369 293 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 293 Y C -0.590 175.154 175.900 -0.260 0.000 0.961 293 Y CA -1.627 56.205 58.100 -0.447 0.000 1.186 293 Y CB 1.434 39.716 38.460 -0.296 0.000 1.139 293 Y HN 0.286 nan 8.280 nan 0.000 0.494 294 V N 9.374 129.190 119.914 -0.164 0.000 2.407 294 V HA 0.365 4.485 4.120 0.000 0.000 0.278 294 V C -0.775 175.260 176.094 -0.098 0.000 1.037 294 V CA -0.333 61.850 62.300 -0.196 0.000 0.900 294 V CB 0.358 31.934 31.823 -0.410 0.000 0.983 294 V HN 0.695 nan 8.190 nan 0.000 0.459 295 Y N 2.019 122.173 120.300 -0.243 0.000 2.670 295 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 295 Y C -0.466 175.374 175.900 -0.101 0.000 1.185 295 Y CA -1.220 56.696 58.100 -0.306 0.000 1.053 295 Y CB 1.747 39.777 38.460 -0.717 0.000 1.298 295 Y HN 0.385 nan 8.280 nan 0.000 0.459 296 S N 0.879 116.622 115.700 0.073 0.000 2.433 296 S HA 0.213 4.683 4.470 0.000 0.000 0.310 296 S C 0.087 174.830 174.600 0.239 0.000 1.097 296 S CA -0.288 57.992 58.200 0.132 0.000 1.103 296 S CB 0.379 63.807 63.200 0.379 0.000 0.992 296 S HN 0.805 nan 8.310 nan 0.000 0.469 297 D N 3.262 123.718 120.400 0.093 0.000 2.392 297 D HA -0.127 4.513 4.640 0.000 0.000 0.228 297 D C 1.112 177.458 176.300 0.077 0.000 1.003 297 D CA 0.603 54.699 54.000 0.159 0.000 0.917 297 D CB -0.097 40.759 40.800 0.092 0.000 0.890 297 D HN 0.775 nan 8.370 nan 0.000 0.532 298 E N -0.902 119.326 120.200 0.047 0.000 2.152 298 E HA -0.116 4.234 4.350 0.000 0.000 0.192 298 E C 0.695 177.117 176.600 -0.295 0.000 0.983 298 E CA 0.663 56.965 56.400 -0.163 0.000 0.818 298 E CB -0.037 29.492 29.700 -0.285 0.000 0.758 298 E HN 0.379 nan 8.360 nan 0.000 0.467 299 F N -0.212 119.785 119.950 0.078 0.000 2.717 299 F HA 0.380 4.907 4.527 -0.000 0.000 0.297 299 F C 0.717 176.535 175.800 0.031 0.000 1.113 299 F CA 0.030 58.075 58.000 0.075 0.000 1.319 299 F CB 1.125 40.216 39.000 0.151 0.000 1.097 299 F HN -0.114 nan 8.300 nan 0.000 0.595 300 I N -0.224 120.447 120.570 0.169 0.000 2.743 300 I HA 0.233 4.403 4.170 0.000 0.000 0.292 300 I C -0.410 175.709 176.117 0.003 0.000 1.343 300 I CA -0.767 60.550 61.300 0.029 0.000 1.038 300 I CB 1.562 39.508 38.000 -0.091 0.000 1.311 300 I HN -0.068 nan 8.210 nan 0.000 0.426 301 S N 5.967 121.640 115.700 -0.045 0.000 2.603 301 S HA 0.453 4.923 4.470 0.000 0.000 0.268 301 S C -2.121 172.417 174.600 -0.104 0.000 1.317 301 S CA -0.864 57.321 58.200 -0.026 0.000 1.012 301 S CB 1.207 64.389 63.200 -0.031 0.000 0.926 301 S HN 0.487 nan 8.310 nan 0.000 0.539 302 P HA -0.085 nan 4.420 nan 0.000 0.216 302 P C 0.936 178.223 177.300 -0.022 0.000 1.150 302 P CA 1.280 64.401 63.100 0.035 0.000 0.837 302 P CB 0.002 31.735 31.700 0.054 0.000 0.786 303 E N -0.111 120.056 120.200 -0.054 0.000 2.047 303 E HA -0.166 4.184 4.350 0.000 0.000 0.191 303 E C 1.984 178.551 176.600 -0.054 0.000 0.987 303 E CA 1.156 57.533 56.400 -0.039 0.000 0.799 303 E CB -0.878 28.797 29.700 -0.043 0.000 0.752 303 E HN 0.366 nan 8.360 nan 0.000 0.449 304 E N 0.424 120.574 120.200 -0.084 0.000 2.118 304 E HA -0.205 4.145 4.350 0.000 0.000 0.195 304 E C 1.980 178.507 176.600 -0.122 0.000 0.992 304 E CA 1.155 57.504 56.400 -0.085 0.000 0.804 304 E CB -0.176 29.477 29.700 -0.078 0.000 0.741 304 E HN 0.296 nan 8.360 nan 0.000 0.458 305 A N 1.071 123.719 122.820 -0.286 0.000 1.898 305 A HA -0.244 4.076 4.320 0.000 0.000 0.216 305 A C 2.074 179.582 177.584 -0.126 0.000 1.181 305 A CA 1.518 53.303 52.037 -0.420 0.000 0.620 305 A CB -0.427 17.779 19.000 -1.324 0.000 0.819 305 A HN 0.241 nan 8.150 nan 0.000 0.442 306 E N -0.246 119.904 120.200 -0.084 0.000 2.085 306 E HA -0.228 4.122 4.350 0.000 0.000 0.194 306 E C 2.292 178.882 176.600 -0.017 0.000 0.994 306 E CA 1.186 57.574 56.400 -0.019 0.000 0.801 306 E CB -0.097 29.652 29.700 0.081 0.000 0.743 306 E HN 0.578 nan 8.360 nan 0.000 0.453 307 R N 0.231 120.721 120.500 -0.018 0.000 2.081 307 R HA -0.148 4.192 4.340 0.000 0.000 0.235 307 R C 2.484 178.768 176.300 -0.026 0.000 1.131 307 R CA 1.493 57.582 56.100 -0.020 0.000 0.960 307 R CB -0.297 29.991 30.300 -0.019 0.000 0.856 307 R HN 0.299 nan 8.270 nan 0.000 0.436 308 E N 0.836 121.029 120.200 -0.011 0.000 2.110 308 E HA -0.199 4.151 4.350 0.000 0.000 0.193 308 E C 1.946 178.492 176.600 -0.091 0.000 0.988 308 E CA 0.819 57.200 56.400 -0.031 0.000 0.804 308 E CB 0.055 29.772 29.700 0.028 0.000 0.745 308 E HN 0.097 nan 8.360 nan 0.000 0.458 309 L N 1.429 122.620 121.223 -0.054 0.000 1.994 309 L HA -0.145 4.195 4.340 0.000 0.000 0.208 309 L C 2.260 179.062 176.870 -0.112 0.000 1.071 309 L CA 1.760 56.528 54.840 -0.121 0.000 0.745 309 L CB -0.567 41.447 42.059 -0.074 0.000 0.892 309 L HN -0.003 nan 8.230 nan 0.000 0.431 310 R N -0.579 119.875 120.500 -0.077 0.000 2.096 310 R HA -0.176 4.164 4.340 0.000 0.000 0.240 310 R C 2.240 178.501 176.300 -0.065 0.000 1.139 310 R CA 1.808 57.870 56.100 -0.065 0.000 0.952 310 R CB -0.754 29.521 30.300 -0.043 0.000 0.854 310 R HN 0.445 nan 8.270 nan 0.000 0.436 311 S N -0.205 115.457 115.700 -0.063 0.000 2.387 311 S HA -0.139 4.331 4.470 0.000 0.000 0.230 311 S C 1.869 176.425 174.600 -0.073 0.000 1.035 311 S CA 1.872 60.036 58.200 -0.060 0.000 1.014 311 S CB -0.179 62.988 63.200 -0.055 0.000 0.836 311 S HN 0.433 nan 8.310 nan 0.000 0.466 312 T N 0.927 115.422 114.554 -0.098 0.000 2.976 312 T HA 0.049 4.399 4.350 0.000 0.000 0.257 312 T C 1.868 176.508 174.700 -0.100 0.000 1.051 312 T CA 1.289 63.323 62.100 -0.111 0.000 1.141 312 T CB 0.056 68.827 68.868 -0.161 0.000 0.881 312 T HN 0.460 nan 8.240 nan 0.000 0.461 313 V N -2.583 117.269 119.914 -0.102 0.000 3.562 313 V HA 0.802 4.922 4.120 0.000 0.000 0.270 313 V C 0.684 176.733 176.094 -0.074 0.000 1.418 313 V CA 0.124 62.368 62.300 -0.093 0.000 1.033 313 V CB 0.200 31.956 31.823 -0.112 0.000 0.820 313 V HN 0.261 nan 8.190 nan 0.000 0.441 314 A N 1.723 124.502 122.820 -0.068 0.000 3.474 314 A HA 0.664 4.984 4.320 0.000 0.000 0.251 314 A C -2.951 174.606 177.584 -0.045 0.000 1.062 314 A CA -0.867 51.138 52.037 -0.054 0.000 0.945 314 A CB 0.074 19.043 19.000 -0.051 0.000 1.296 314 A HN 0.351 nan 8.150 nan 0.000 0.592 315 P HA 0.304 nan 4.420 nan 0.000 0.267 315 P C 1.115 178.398 177.300 -0.029 0.000 1.205 315 P CA 1.880 64.958 63.100 -0.036 0.000 0.765 315 P CB 1.046 32.725 31.700 -0.035 0.000 0.828 316 G N 3.404 112.190 108.800 -0.024 0.000 2.184 316 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 316 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 316 G C 0.577 175.466 174.900 -0.018 0.000 0.975 316 G CA -0.295 44.793 45.100 -0.019 0.000 0.642 316 G HN 0.551 nan 8.290 nan 0.000 0.536 317 R N 1.246 121.733 120.500 -0.021 0.000 4.496 317 R HA 0.196 4.536 4.340 0.000 0.000 0.211 317 R C 0.471 176.763 176.300 -0.014 0.000 1.738 317 R CA -0.164 55.925 56.100 -0.019 0.000 1.528 317 R CB -0.131 30.155 30.300 -0.024 0.000 1.414 317 R HN 0.364 nan 8.270 nan 0.000 0.812 318 D N 0.989 121.383 120.400 -0.010 0.000 2.371 318 D HA -0.115 4.525 4.640 0.000 0.000 0.221 318 D C 1.057 177.357 176.300 -0.000 0.000 0.986 318 D CA 0.644 54.641 54.000 -0.004 0.000 0.899 318 D CB 0.346 41.145 40.800 -0.003 0.000 0.902 318 D HN 0.453 nan 8.370 nan 0.000 0.530 319 D N 0.572 120.971 120.400 -0.002 0.000 2.218 319 D HA -0.155 4.485 4.640 0.000 0.000 0.204 319 D C 0.994 177.297 176.300 0.004 0.000 0.976 319 D CA 0.335 54.335 54.000 0.001 0.000 0.853 319 D CB -0.193 40.606 40.800 -0.001 0.000 0.939 319 D HN 0.238 nan 8.370 nan 0.000 0.481 320 L N 1.249 122.472 121.223 -0.000 0.000 2.313 320 L HA 0.211 4.551 4.340 0.000 0.000 0.282 320 L C 0.617 177.491 176.870 0.006 0.000 1.092 320 L CA -0.427 54.414 54.840 0.001 0.000 0.831 320 L CB 1.006 43.060 42.059 -0.008 0.000 1.159 320 L HN -0.075 nan 8.230 nan 0.000 0.442 321 E N 2.361 122.570 120.200 0.015 0.000 2.338 321 E HA 0.417 4.767 4.350 0.000 0.000 0.272 321 E C -0.508 176.103 176.600 0.018 0.000 1.029 321 E CA -0.551 55.864 56.400 0.025 0.000 0.872 321 E CB 1.197 30.918 29.700 0.034 0.000 1.015 321 E HN 0.668 nan 8.360 nan 0.000 0.417 322 A N 4.458 127.293 122.820 0.025 0.000 2.309 322 A HA 0.257 4.577 4.320 0.000 0.000 0.298 322 A C -0.354 177.239 177.584 0.015 0.000 1.165 322 A CA -0.631 51.398 52.037 -0.013 0.000 0.821 322 A CB 0.638 19.627 19.000 -0.020 0.000 1.102 322 A HN 0.638 nan 8.150 nan 0.000 0.500 323 N N 1.645 120.318 118.700 -0.045 0.000 2.444 323 N HA 0.214 4.954 4.740 0.000 0.000 0.262 323 N C -1.067 174.412 175.510 -0.051 0.000 0.974 323 N CA -0.202 52.861 53.050 0.021 0.000 0.933 323 N CB 0.342 38.865 38.487 0.060 0.000 1.137 323 N HN 0.654 nan 8.380 nan 0.000 0.498 324 H N 3.947 123.059 119.070 0.070 0.000 2.458 324 H HA 0.481 5.037 4.556 0.000 0.000 0.330 324 H C -0.252 175.124 175.328 0.081 0.000 1.111 324 H CA -0.298 55.796 56.048 0.076 0.000 1.245 324 H CB 1.580 31.379 29.762 0.061 0.000 1.456 324 H HN 0.442 nan 8.280 nan 0.000 0.488 325 I N 2.413 123.093 120.570 0.184 0.000 2.619 325 I HA 0.172 4.342 4.170 0.000 0.000 0.292 325 I C -0.371 175.794 176.117 0.079 0.000 1.100 325 I CA -0.768 60.618 61.300 0.143 0.000 1.043 325 I CB 2.622 40.726 38.000 0.174 0.000 1.239 325 I HN 0.334 nan 8.210 nan 0.000 0.420 326 Q N 5.630 125.447 119.800 0.029 0.000 2.241 326 Q HA 0.620 4.960 4.340 0.000 0.000 0.254 326 Q C -1.027 174.840 176.000 -0.222 0.000 0.917 326 Q CA -0.509 55.244 55.803 -0.083 0.000 0.919 326 Q CB 2.297 30.976 28.738 -0.098 0.000 1.237 326 Q HN 0.516 nan 8.270 nan 0.000 0.434 327 M N 1.898 121.332 119.600 -0.277 0.000 2.336 327 M HA 0.414 4.894 4.480 0.000 0.000 0.342 327 M C -0.350 175.582 176.300 -0.612 0.000 1.128 327 M CA -0.498 54.506 55.300 -0.493 0.000 1.016 327 M CB 1.859 34.499 32.600 0.066 0.000 1.665 327 M HN 0.336 nan 8.290 nan 0.000 0.445 328 R N 3.472 123.278 120.500 -1.155 0.000 2.196 328 R HA 0.436 4.776 4.340 0.000 0.000 0.340 328 R C -1.284 175.032 176.300 0.028 0.000 1.043 328 R CA -0.349 55.436 56.100 -0.524 0.000 0.883 328 R CB 0.519 30.445 30.300 -0.623 0.000 1.078 328 R HN 0.633 nan 8.270 nan 0.000 0.462 329 I N 4.538 125.194 120.570 0.143 0.000 2.339 329 I HA 0.504 4.674 4.170 0.000 0.000 0.290 329 I C 0.882 177.042 176.117 0.071 0.000 0.994 329 I CA 0.154 61.587 61.300 0.222 0.000 1.191 329 I CB 0.758 38.860 38.000 0.170 0.000 1.343 329 I HN 0.971 nan 8.210 nan 0.000 0.458 330 G N 7.216 115.849 108.800 -0.277 0.000 2.291 330 G HA2 0.181 4.141 3.960 0.000 0.000 0.249 330 G HA3 0.181 4.141 3.960 0.000 0.000 0.249 330 G C -1.148 173.102 174.900 -1.084 0.000 1.340 330 G CA -0.792 43.399 45.100 -1.515 0.000 1.017 330 G HN 0.790 nan 8.290 nan 0.000 0.470 331 R N -0.672 118.944 120.500 -1.473 0.000 2.663 331 R HA 0.569 4.909 4.340 0.000 0.000 0.267 331 R C -1.069 174.709 176.300 -0.870 0.000 1.038 331 R CA -1.033 54.595 56.100 -0.787 0.000 0.886 331 R CB 0.759 30.872 30.300 -0.312 0.000 1.249 331 R HN 0.466 nan 8.270 nan 0.000 0.463 332 N N 1.417 119.944 118.700 -0.289 0.000 2.492 332 N HA -0.033 4.707 4.740 0.000 0.000 0.260 332 N C 0.473 175.916 175.510 -0.112 0.000 1.215 332 N CA 0.030 53.023 53.050 -0.095 0.000 0.923 332 N CB 0.941 39.478 38.487 0.083 0.000 1.092 332 N HN 0.616 nan 8.380 nan 0.000 0.448 333 E N 1.949 122.104 120.200 -0.074 0.000 2.058 333 E HA -0.134 4.216 4.350 0.000 0.000 0.194 333 E C 0.074 176.661 176.600 -0.023 0.000 0.997 333 E CA 1.553 57.926 56.400 -0.045 0.000 0.801 333 E CB 0.181 29.868 29.700 -0.023 0.000 0.746 333 E HN 0.481 nan 8.360 nan 0.000 0.450 334 R N -0.121 120.383 120.500 0.007 0.000 2.513 334 R HA 0.199 4.539 4.340 0.000 0.000 0.301 334 R C 0.910 177.260 176.300 0.084 0.000 0.968 334 R CA 0.111 56.236 56.100 0.042 0.000 0.872 334 R CB 1.437 31.762 30.300 0.042 0.000 1.177 334 R HN 0.051 nan 8.270 nan 0.000 0.444 335 T N -1.281 113.351 114.554 0.130 0.000 3.081 335 T HA 0.042 4.392 4.350 0.000 0.000 0.255 335 T C 0.261 175.105 174.700 0.241 0.000 1.113 335 T CA 0.118 62.314 62.100 0.160 0.000 1.082 335 T CB 0.321 69.286 68.868 0.161 0.000 0.939 335 T HN 0.456 nan 8.240 nan 0.000 0.506 336 W N 2.075 123.418 121.300 0.073 0.000 2.362 336 W HA 0.689 5.349 4.660 -0.000 0.000 0.316 336 W C -1.915 174.566 176.519 -0.064 0.000 1.024 336 W CA -2.929 54.412 57.345 -0.007 0.000 1.270 336 W CB 0.408 29.856 29.460 -0.021 0.000 1.273 336 W HN 0.083 nan 8.180 nan 0.000 0.424 337 I N 8.020 128.777 120.570 0.311 0.000 2.466 337 I HA 0.201 4.371 4.170 0.000 0.000 0.289 337 I C 0.451 176.490 176.117 -0.129 0.000 1.026 337 I CA -0.562 60.771 61.300 0.056 0.000 1.078 337 I CB 1.626 39.612 38.000 -0.025 0.000 1.249 337 I HN 0.443 nan 8.210 nan 0.000 0.429 338 N N 3.906 122.372 118.700 -0.391 0.000 1.241 338 N HA -0.308 4.432 4.740 0.000 0.000 0.135 338 N C 0.447 175.302 175.510 -1.092 0.000 0.723 338 N CA 2.110 54.450 53.050 -1.183 0.000 0.950 338 N CB -0.791 36.777 38.487 -1.532 0.000 1.215 338 N HN 0.897 nan 8.380 nan 0.000 0.520 339 N N 0.590 118.565 118.700 -1.208 0.000 2.320 339 N HA 0.237 4.977 4.740 0.000 0.000 0.237 339 N C -0.566 174.832 175.510 -0.186 0.000 1.129 339 N CA -0.206 52.453 53.050 -0.650 0.000 0.854 339 N CB -0.365 37.768 38.487 -0.590 0.000 1.083 339 N HN 0.551 nan 8.380 nan 0.000 0.504 340 C N 0.689 119.855 119.300 -0.224 0.000 2.369 340 C HA 0.715 5.175 4.460 0.000 0.000 0.322 340 C C -0.733 174.070 174.990 -0.312 0.000 1.258 340 C CA -0.372 58.538 59.018 -0.181 0.000 1.487 340 C CB 0.393 28.049 27.740 -0.140 0.000 2.165 340 C HN 0.181 nan 8.230 nan 0.000 0.483 341 V N 5.847 125.523 119.914 -0.396 0.000 2.487 341 V HA 0.708 4.828 4.120 0.000 0.000 0.298 341 V C 0.572 176.567 176.094 -0.165 0.000 1.028 341 V CA -0.353 61.705 62.300 -0.404 0.000 0.860 341 V CB 1.443 32.833 31.823 -0.722 0.000 0.991 341 V HN 1.132 nan 8.190 nan 0.000 0.427 342 A N 4.749 127.540 122.820 -0.049 0.000 2.328 342 A HA 0.765 5.085 4.320 0.000 0.000 0.284 342 A C -0.505 177.086 177.584 0.010 0.000 1.160 342 A CA -0.304 51.727 52.037 -0.009 0.000 0.818 342 A CB 0.741 19.761 19.000 0.033 0.000 1.087 342 A HN 0.735 nan 8.150 nan 0.000 0.504 343 V N 2.457 122.364 119.914 -0.012 0.000 2.638 343 V HA 0.768 4.888 4.120 0.000 0.000 0.306 343 V C 0.766 176.858 176.094 -0.004 0.000 1.052 343 V CA 0.639 62.937 62.300 -0.003 0.000 0.885 343 V CB 0.845 32.647 31.823 -0.036 0.000 0.999 343 V HN 2.152 nan 8.190 nan 0.000 0.424 344 G N 3.190 112.011 108.800 0.036 0.000 2.508 344 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 344 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 344 G C 0.405 175.341 174.900 0.060 0.000 1.287 344 G CA -0.037 45.087 45.100 0.041 0.000 0.916 344 G HN 0.722 nan 8.290 nan 0.000 0.574 345 L N 1.544 122.731 121.223 -0.060 0.000 2.265 345 L HA -0.060 4.280 4.340 0.000 0.000 0.215 345 L C 3.243 180.117 176.870 0.008 0.000 1.117 345 L CA 2.251 57.016 54.840 -0.125 0.000 0.782 345 L CB -0.702 40.921 42.059 -0.728 0.000 0.914 345 L HN 0.795 nan 8.230 nan 0.000 0.441 346 S N -0.035 115.655 115.700 -0.016 0.000 2.419 346 S HA -0.112 4.358 4.470 0.000 0.000 0.233 346 S C 2.040 176.711 174.600 0.117 0.000 1.016 346 S CA 0.809 59.029 58.200 0.033 0.000 0.974 346 S CB -0.168 63.029 63.200 -0.005 0.000 0.786 346 S HN 0.387 nan 8.310 nan 0.000 0.492 347 A N 1.586 124.481 122.820 0.125 0.000 1.887 347 A HA 0.770 5.090 4.320 0.000 0.000 0.212 347 A C 1.092 178.793 177.584 0.195 0.000 1.198 347 A CA 0.808 52.925 52.037 0.134 0.000 0.628 347 A CB -0.413 18.635 19.000 0.079 0.000 0.847 347 A HN 1.244 nan 8.150 nan 0.000 0.449 348 A N -2.679 120.287 122.820 0.244 0.000 2.566 348 A HA 0.629 4.949 4.320 0.000 0.000 0.290 348 A C -1.666 176.224 177.584 0.511 0.000 1.071 348 A CA -0.248 51.950 52.037 0.269 0.000 0.658 348 A CB 0.545 19.536 19.000 -0.016 0.000 1.285 348 A HN 1.224 nan 8.150 nan 0.000 0.427 349 F N -0.318 119.832 119.950 0.333 0.000 2.680 349 F HA 0.528 5.055 4.527 -0.000 0.000 0.315 349 F C -1.206 174.847 175.800 0.422 0.000 1.099 349 F CA -0.220 58.051 58.000 0.452 0.000 1.033 349 F CB 1.517 40.829 39.000 0.521 0.000 1.285 349 F HN 1.184 nan 8.300 nan 0.000 0.457 350 V N 1.841 121.597 119.914 -0.263 0.000 3.001 350 V HA 0.649 4.769 4.120 0.000 0.000 0.314 350 V C -0.430 175.239 176.094 -0.708 0.000 1.099 350 V CA -0.948 61.219 62.300 -0.223 0.000 0.989 350 V CB 1.639 33.564 31.823 0.170 0.000 1.040 350 V HN 0.921 nan 8.190 nan 0.000 0.434 351 E N 3.098 123.172 120.200 -0.210 0.000 2.467 351 E HA 0.086 4.436 4.350 0.000 0.000 0.264 351 E C -1.982 174.689 176.600 0.117 0.000 1.020 351 E CA -0.954 55.472 56.400 0.043 0.000 0.945 351 E CB 0.237 30.172 29.700 0.393 0.000 0.942 351 E HN 0.617 nan 8.360 nan 0.000 0.449 352 P HA -0.014 nan 4.420 nan 0.000 0.258 352 P C 0.759 178.288 177.300 0.382 0.000 1.559 352 P CA -0.126 63.153 63.100 0.298 0.000 0.855 352 P CB -0.036 31.811 31.700 0.245 0.000 1.594 353 L N 0.507 121.880 121.223 0.251 0.000 2.187 353 L HA -0.090 4.250 4.340 0.000 0.000 0.213 353 L C 1.331 178.057 176.870 -0.240 0.000 1.100 353 L CA 2.049 56.701 54.840 -0.312 0.000 0.765 353 L CB -0.570 41.179 42.059 -0.518 0.000 0.904 353 L HN -0.046 nan 8.230 nan 0.000 0.437 354 E N -0.971 119.177 120.200 -0.087 0.000 2.812 354 E HA 0.220 4.570 4.350 0.000 0.000 0.211 354 E C -0.073 176.636 176.600 0.181 0.000 0.986 354 E CA 0.384 56.822 56.400 0.064 0.000 1.119 354 E CB 0.291 30.005 29.700 0.023 0.000 1.046 354 E HN 0.300 nan 8.360 nan 0.000 0.474 355 S N 0.467 116.239 115.700 0.120 0.000 3.572 355 S HA -0.162 4.308 4.470 0.000 0.000 0.394 355 S C 1.031 175.677 174.600 0.076 0.000 0.923 355 S CA 1.107 59.381 58.200 0.123 0.000 1.291 355 S CB -2.003 61.310 63.200 0.189 0.000 0.914 355 S HN 0.503 nan 8.310 nan 0.000 0.545 356 T N -2.967 111.555 114.554 -0.055 0.000 3.001 356 T HA 0.360 4.710 4.350 0.000 0.000 0.251 356 T C 1.981 176.439 174.700 -0.403 0.000 1.040 356 T CA 0.606 62.525 62.100 -0.301 0.000 0.985 356 T CB 0.170 68.669 68.868 -0.616 0.000 1.011 356 T HN 0.617 nan 8.240 nan 0.000 0.509 357 G N 2.431 111.184 108.800 -0.078 0.000 2.491 357 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 357 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 357 G C 1.368 176.334 174.900 0.111 0.000 1.180 357 G CA 0.940 46.120 45.100 0.134 0.000 0.774 357 G HN 0.548 nan 8.290 nan 0.000 0.562 358 I N -0.287 120.345 120.570 0.104 0.000 2.439 358 I HA -0.000 4.170 4.170 0.000 0.000 0.251 358 I C 2.364 178.532 176.117 0.086 0.000 1.139 358 I CA 0.457 61.809 61.300 0.086 0.000 1.438 358 I CB -0.184 37.899 38.000 0.138 0.000 1.085 358 I HN 0.204 nan 8.210 nan 0.000 0.427 359 F N 1.987 121.935 119.950 -0.004 0.000 2.095 359 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 359 F C 2.079 177.975 175.800 0.160 0.000 1.104 359 F CA 1.690 59.713 58.000 0.039 0.000 1.232 359 F CB -0.542 38.413 39.000 -0.074 0.000 0.987 359 F HN -0.077 nan 8.300 nan 0.000 0.475 360 F N 0.843 120.669 119.950 -0.208 0.000 2.161 360 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 360 F C 2.382 178.079 175.800 -0.172 0.000 1.089 360 F CA 1.093 58.944 58.000 -0.248 0.000 1.282 360 F CB -1.478 37.532 39.000 0.016 0.000 1.010 360 F HN 0.065 nan 8.300 nan 0.000 0.485 361 I N -0.355 120.260 120.570 0.075 0.000 2.142 361 I HA -0.323 3.847 4.170 0.000 0.000 0.240 361 I C 2.642 178.681 176.117 -0.131 0.000 1.078 361 I CA 1.639 62.921 61.300 -0.031 0.000 1.343 361 I CB -0.625 37.332 38.000 -0.071 0.000 1.046 361 I HN 0.160 nan 8.210 nan 0.000 0.405 362 Q N 0.260 119.954 119.800 -0.176 0.000 2.084 362 Q HA -0.307 4.033 4.340 0.000 0.000 0.202 362 Q C 2.269 178.169 176.000 -0.166 0.000 0.978 362 Q CA 1.970 57.642 55.803 -0.219 0.000 0.844 362 Q CB -0.149 28.510 28.738 -0.132 0.000 0.898 362 Q HN 0.540 nan 8.270 nan 0.000 0.426 363 H N -0.230 118.697 119.070 -0.239 0.000 2.389 363 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 363 H C 1.782 177.032 175.328 -0.131 0.000 1.081 363 H CA 1.773 57.708 56.048 -0.189 0.000 1.345 363 H CB -0.174 29.420 29.762 -0.280 0.000 1.393 363 H HN 0.402 nan 8.280 nan 0.000 0.520 364 A N 0.395 123.148 122.820 -0.112 0.000 1.908 364 A HA -0.139 4.181 4.320 0.000 0.000 0.218 364 A C 2.489 180.066 177.584 -0.012 0.000 1.181 364 A CA 1.776 53.784 52.037 -0.049 0.000 0.627 364 A CB -0.752 18.262 19.000 0.024 0.000 0.818 364 A HN 0.504 nan 8.150 nan 0.000 0.445 365 I N -0.875 119.605 120.570 -0.149 0.000 2.233 365 I HA -0.202 3.968 4.170 0.000 0.000 0.243 365 I C 2.491 178.404 176.117 -0.340 0.000 1.093 365 I CA 1.330 62.492 61.300 -0.229 0.000 1.380 365 I CB -0.459 37.330 38.000 -0.352 0.000 1.067 365 I HN 0.392 nan 8.210 nan 0.000 0.413 366 E N 0.484 120.388 120.200 -0.493 0.000 2.070 366 E HA -0.285 4.065 4.350 0.000 0.000 0.197 366 E C 2.182 178.705 176.600 -0.128 0.000 1.004 366 E CA 1.248 57.419 56.400 -0.383 0.000 0.805 366 E CB -0.081 29.433 29.700 -0.309 0.000 0.744 366 E HN 0.429 nan 8.360 nan 0.000 0.451 367 Q N 0.108 119.830 119.800 -0.130 0.000 2.230 367 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 367 Q C 2.259 178.539 176.000 0.467 0.000 0.963 367 Q CA 0.550 56.435 55.803 0.137 0.000 0.866 367 Q CB -0.201 28.472 28.738 -0.109 0.000 0.931 367 Q HN 0.240 nan 8.270 nan 0.000 0.452 368 L N 0.034 121.459 121.223 0.338 0.000 2.046 368 L HA -0.116 4.224 4.340 0.000 0.000 0.208 368 L C 2.132 179.208 176.870 0.344 0.000 1.077 368 L CA 1.292 56.252 54.840 0.201 0.000 0.747 368 L CB -0.649 41.423 42.059 0.020 0.000 0.896 368 L HN -0.075 nan 8.230 nan 0.000 0.432 369 V N 0.110 120.167 119.914 0.239 0.000 2.287 369 V HA -0.298 3.822 4.120 0.000 0.000 0.248 369 V C 2.706 178.995 176.094 0.325 0.000 1.053 369 V CA 1.929 64.373 62.300 0.240 0.000 1.027 369 V CB -0.733 31.120 31.823 0.051 0.000 0.646 369 V HN 0.451 nan 8.190 nan 0.000 0.447 370 K N -0.346 120.214 120.400 0.266 0.000 2.097 370 K HA -0.154 4.166 4.320 0.000 0.000 0.206 370 K C 1.563 178.253 176.600 0.149 0.000 1.049 370 K CA 1.503 57.901 56.287 0.185 0.000 0.933 370 K CB -0.400 32.181 32.500 0.135 0.000 0.717 370 K HN 0.598 nan 8.250 nan 0.000 0.442 371 H N -1.237 118.000 119.070 0.278 0.000 2.507 371 H HA 0.158 4.714 4.556 0.000 0.000 0.294 371 H C -0.487 175.025 175.328 0.306 0.000 1.064 371 H CA -0.651 55.558 56.048 0.269 0.000 1.138 371 H CB -0.516 29.448 29.762 0.338 0.000 1.515 371 H HN -0.040 nan 8.280 nan 0.000 0.547 372 F N 4.024 124.121 119.950 0.244 0.000 2.607 372 F HA 0.121 4.648 4.527 -0.000 0.000 0.374 372 F C -1.767 174.079 175.800 0.077 0.000 1.104 372 F CA -2.446 55.663 58.000 0.183 0.000 1.296 372 F CB 0.626 39.754 39.000 0.213 0.000 1.085 372 F HN 0.097 nan 8.300 nan 0.000 0.584 373 P HA 0.240 nan 4.420 nan 0.000 0.279 373 P C -0.288 176.735 177.300 -0.461 0.000 1.239 373 P CA -0.354 62.453 63.100 -0.489 0.000 0.789 373 P CB 0.991 32.069 31.700 -1.036 0.000 0.933 374 G N 1.040 109.643 108.800 -0.327 0.000 2.580 374 G HA2 0.052 4.012 3.960 0.000 0.000 0.278 374 G HA3 0.052 4.012 3.960 0.000 0.000 0.278 374 G C 0.791 175.476 174.900 -0.358 0.000 1.212 374 G CA -0.417 44.534 45.100 -0.248 0.000 0.939 374 G HN 0.599 nan 8.290 nan 0.000 0.513 375 E N -0.480 119.608 120.200 -0.185 0.000 2.169 375 E HA -0.188 4.162 4.350 0.000 0.000 0.202 375 E C 0.744 177.323 176.600 -0.035 0.000 1.016 375 E CA 1.019 57.365 56.400 -0.090 0.000 0.817 375 E CB 0.020 29.709 29.700 -0.019 0.000 0.736 375 E HN 0.376 nan 8.360 nan 0.000 0.462 376 R N 0.211 120.682 120.500 -0.049 0.000 2.207 376 R HA 0.135 4.475 4.340 0.000 0.000 0.334 376 R C -1.308 175.003 176.300 0.019 0.000 1.013 376 R CA -0.510 55.618 56.100 0.046 0.000 0.858 376 R CB 0.508 30.834 30.300 0.043 0.000 1.094 376 R HN 0.051 nan 8.270 nan 0.000 0.457 377 W N 2.806 124.157 121.300 0.085 0.000 2.419 377 W HA 0.052 4.712 4.660 0.000 0.000 0.312 377 W C 0.398 176.947 176.519 0.050 0.000 1.323 377 W CA -0.097 57.318 57.345 0.116 0.000 1.293 377 W CB 0.375 30.015 29.460 0.301 0.000 1.324 377 W HN 0.373 nan 8.180 nan 0.000 0.512 378 D N 5.598 126.080 120.400 0.136 0.000 2.412 378 D HA 0.210 4.850 4.640 0.000 0.000 0.224 378 D C -1.536 174.765 176.300 0.002 0.000 1.093 378 D CA -2.525 51.508 54.000 0.056 0.000 0.850 378 D CB 1.719 42.523 40.800 0.008 0.000 1.046 378 D HN 0.043 nan 8.370 nan 0.000 0.507 379 P HA -0.120 nan 4.420 nan 0.000 0.220 379 P C 1.520 178.787 177.300 -0.056 0.000 1.148 379 P CA 0.397 63.478 63.100 -0.032 0.000 0.803 379 P CB 0.451 32.158 31.700 0.012 0.000 0.782 380 V N -0.494 119.406 119.914 -0.023 0.000 2.453 380 V HA -0.179 3.941 4.120 0.000 0.000 0.247 380 V C 2.384 178.473 176.094 -0.009 0.000 1.048 380 V CA 1.278 63.571 62.300 -0.013 0.000 1.049 380 V CB -1.153 30.673 31.823 0.004 0.000 0.672 380 V HN 0.049 nan 8.190 nan 0.000 0.457 381 L N -0.088 121.126 121.223 -0.015 0.000 2.046 381 L HA -0.105 4.235 4.340 0.000 0.000 0.208 381 L C 2.140 179.004 176.870 -0.011 0.000 1.077 381 L CA 1.882 56.743 54.840 0.034 0.000 0.747 381 L CB -0.419 41.647 42.059 0.012 0.000 0.896 381 L HN 0.212 nan 8.230 nan 0.000 0.432 382 I N -1.544 118.872 120.570 -0.258 0.000 2.252 382 I HA -0.279 3.891 4.170 0.000 0.000 0.245 382 I C 2.645 178.625 176.117 -0.230 0.000 1.102 382 I CA 1.410 62.372 61.300 -0.563 0.000 1.385 382 I CB -0.495 36.987 38.000 -0.864 0.000 1.064 382 I HN 0.334 nan 8.210 nan 0.000 0.414 383 S N 0.811 116.427 115.700 -0.139 0.000 2.383 383 S HA -0.201 4.269 4.470 0.000 0.000 0.229 383 S C 2.214 176.794 174.600 -0.034 0.000 1.030 383 S CA 1.457 59.614 58.200 -0.071 0.000 1.002 383 S CB -0.205 62.964 63.200 -0.052 0.000 0.829 383 S HN 0.461 nan 8.310 nan 0.000 0.467 384 A N 0.074 122.905 122.820 0.018 0.000 1.902 384 A HA -0.051 4.269 4.320 0.000 0.000 0.217 384 A C 2.011 179.593 177.584 -0.003 0.000 1.181 384 A CA 1.651 53.729 52.037 0.068 0.000 0.623 384 A CB -1.250 17.871 19.000 0.201 0.000 0.818 384 A HN 0.767 nan 8.150 nan 0.000 0.443 385 Y N 1.431 121.588 120.300 -0.237 0.000 2.128 385 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 385 Y C 2.308 178.104 175.900 -0.173 0.000 1.154 385 Y CA 2.271 60.108 58.100 -0.437 0.000 1.149 385 Y CB -0.231 38.038 38.460 -0.318 0.000 0.976 385 Y HN 0.329 nan 8.280 nan 0.000 0.505 386 N N 0.422 119.125 118.700 0.004 0.000 2.166 386 N HA -0.178 4.562 4.740 0.000 0.000 0.186 386 N C 1.742 177.146 175.510 -0.177 0.000 1.019 386 N CA 1.552 54.575 53.050 -0.045 0.000 0.856 386 N CB -0.339 38.159 38.487 0.018 0.000 0.993 386 N HN 0.551 nan 8.380 nan 0.000 0.426 387 E N 1.039 121.116 120.200 -0.205 0.000 2.051 387 E HA -0.121 4.229 4.350 0.000 0.000 0.192 387 E C 2.050 178.390 176.600 -0.434 0.000 0.991 387 E CA 0.741 56.920 56.400 -0.369 0.000 0.799 387 E CB -0.104 29.396 29.700 -0.334 0.000 0.748 387 E HN 0.333 nan 8.360 nan 0.000 0.449 388 R N -0.101 120.253 120.500 -0.244 0.000 2.103 388 R HA -0.125 4.215 4.340 0.000 0.000 0.242 388 R C 2.361 178.610 176.300 -0.086 0.000 1.142 388 R CA 1.510 57.559 56.100 -0.086 0.000 0.960 388 R CB -0.127 30.135 30.300 -0.063 0.000 0.858 388 R HN 0.176 nan 8.270 nan 0.000 0.439 389 M N -0.575 118.869 119.600 -0.260 0.000 2.254 389 M HA -0.006 4.474 4.480 0.000 0.000 0.265 389 M C 2.344 178.559 176.300 -0.141 0.000 1.066 389 M CA 1.179 56.349 55.300 -0.218 0.000 1.123 389 M CB -0.828 31.590 32.600 -0.304 0.000 1.388 389 M HN 0.162 nan 8.290 nan 0.000 0.425 390 A N -0.475 122.252 122.820 -0.155 0.000 1.898 390 A HA -0.162 4.158 4.320 0.000 0.000 0.216 390 A C 1.929 179.529 177.584 0.027 0.000 1.181 390 A CA 1.466 53.443 52.037 -0.099 0.000 0.620 390 A CB -1.139 17.771 19.000 -0.150 0.000 0.819 390 A HN 0.570 nan 8.150 nan 0.000 0.442 391 H N -1.459 117.642 119.070 0.052 0.000 2.389 391 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 391 H C 2.169 177.623 175.328 0.210 0.000 1.081 391 H CA 1.347 57.519 56.048 0.207 0.000 1.345 391 H CB -0.132 29.770 29.762 0.234 0.000 1.393 391 H HN 0.540 nan 8.280 nan 0.000 0.520 392 M N 0.703 120.469 119.600 0.278 0.000 2.080 392 M HA -0.182 4.298 4.480 0.000 0.000 0.260 392 M C 1.786 178.183 176.300 0.162 0.000 1.068 392 M CA 1.621 57.066 55.300 0.242 0.000 1.109 392 M CB 0.028 32.716 32.600 0.148 0.000 1.342 392 M HN 0.127 nan 8.290 nan 0.000 0.405 393 V N 0.535 120.416 119.914 -0.056 0.000 2.346 393 V HA -0.203 3.917 4.120 0.000 0.000 0.244 393 V C 1.814 177.917 176.094 0.015 0.000 1.037 393 V CA 1.827 64.060 62.300 -0.113 0.000 1.029 393 V CB -0.897 30.787 31.823 -0.231 0.000 0.663 393 V HN 0.426 nan 8.190 nan 0.000 0.454 394 D N 1.031 121.403 120.400 -0.046 0.000 2.149 394 D HA -0.123 4.517 4.640 0.000 0.000 0.198 394 D C 2.183 178.183 176.300 -0.501 0.000 0.990 394 D CA 1.640 55.518 54.000 -0.204 0.000 0.839 394 D CB -0.511 40.258 40.800 -0.052 0.000 0.948 394 D HN 0.470 nan 8.370 nan 0.000 0.460 395 G N 0.494 108.846 108.800 -0.748 0.000 2.402 395 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 395 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 395 G C 1.841 176.566 174.900 -0.292 0.000 1.162 395 G CA 0.563 44.943 45.100 -1.201 0.000 0.777 395 G HN 0.246 nan 8.290 nan 0.000 0.539 396 V N 0.922 120.881 119.914 0.075 0.000 2.453 396 V HA -0.107 4.013 4.120 0.000 0.000 0.247 396 V C 2.646 178.795 176.094 0.093 0.000 1.048 396 V CA 2.090 64.553 62.300 0.273 0.000 1.049 396 V CB -0.285 31.853 31.823 0.525 0.000 0.672 396 V HN 0.476 nan 8.190 nan 0.000 0.457 397 K N 0.534 120.925 120.400 -0.016 0.000 2.032 397 K HA -0.292 4.028 4.320 0.000 0.000 0.209 397 K C 2.197 178.713 176.600 -0.140 0.000 1.048 397 K CA 2.313 58.514 56.287 -0.144 0.000 0.927 397 K CB -0.189 32.005 32.500 -0.511 0.000 0.712 397 K HN 0.575 nan 8.250 nan 0.000 0.441 398 E N -0.500 119.620 120.200 -0.135 0.000 2.072 398 E HA -0.199 4.151 4.350 0.000 0.000 0.191 398 E C 1.906 178.498 176.600 -0.013 0.000 0.985 398 E CA 0.961 57.346 56.400 -0.026 0.000 0.801 398 E CB -0.214 29.520 29.700 0.056 0.000 0.750 398 E HN 0.367 nan 8.360 nan 0.000 0.452 399 F N 1.470 121.208 119.950 -0.353 0.000 2.161 399 F HA -0.161 4.366 4.527 0.000 0.000 0.300 399 F C 1.782 177.341 175.800 -0.402 0.000 1.089 399 F CA 1.289 58.821 58.000 -0.780 0.000 1.282 399 F CB -0.301 38.166 39.000 -0.888 0.000 1.010 399 F HN 0.029 nan 8.300 nan 0.000 0.485 400 L N -1.011 119.991 121.223 -0.368 0.000 2.056 400 L HA -0.193 4.147 4.340 0.000 0.000 0.207 400 L C 2.387 179.179 176.870 -0.130 0.000 1.078 400 L CA 0.953 55.516 54.840 -0.461 0.000 0.749 400 L CB -0.926 40.981 42.059 -0.253 0.000 0.901 400 L HN -0.039 nan 8.230 nan 0.000 0.433 401 V N 0.157 120.057 119.914 -0.023 0.000 2.407 401 V HA -0.276 3.844 4.120 0.000 0.000 0.248 401 V C 2.422 178.553 176.094 0.061 0.000 1.055 401 V CA 1.457 63.812 62.300 0.091 0.000 1.049 401 V CB -0.427 31.419 31.823 0.038 0.000 0.662 401 V HN 0.346 nan 8.190 nan 0.000 0.455 402 L N -0.071 121.123 121.223 -0.047 0.000 2.127 402 L HA -0.204 4.136 4.340 0.000 0.000 0.211 402 L C 2.253 179.002 176.870 -0.201 0.000 1.089 402 L CA 2.072 56.848 54.840 -0.107 0.000 0.757 402 L CB -0.852 41.097 42.059 -0.183 0.000 0.899 402 L HN 0.401 nan 8.230 nan 0.000 0.434 403 H N -1.929 116.857 119.070 -0.474 0.000 2.326 403 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 403 H C 1.850 176.970 175.328 -0.347 0.000 1.081 403 H CA 2.406 58.065 56.048 -0.648 0.000 1.334 403 H CB -0.565 28.608 29.762 -0.982 0.000 1.385 403 H HN 0.392 nan 8.280 nan 0.000 0.504 404 Y N 0.698 121.092 120.300 0.157 0.000 2.293 404 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 404 Y C 2.146 178.158 175.900 0.187 0.000 1.137 404 Y CA 0.792 59.061 58.100 0.281 0.000 1.202 404 Y CB 0.113 38.684 38.460 0.186 0.000 0.990 404 Y HN 0.020 nan 8.280 nan 0.000 0.537 405 K N -0.553 119.963 120.400 0.194 0.000 2.228 405 K HA 0.051 4.371 4.320 0.000 0.000 0.202 405 K C 2.260 178.896 176.600 0.061 0.000 1.051 405 K CA 0.972 57.328 56.287 0.116 0.000 0.960 405 K CB -0.711 31.828 32.500 0.066 0.000 0.743 405 K HN 0.398 nan 8.250 nan 0.000 0.458 406 G N 1.294 110.087 108.800 -0.010 0.000 2.464 406 G HA2 -0.039 3.921 3.960 0.000 0.000 0.217 406 G HA3 -0.039 3.921 3.960 0.000 0.000 0.217 406 G C 0.553 175.450 174.900 -0.005 0.000 1.138 406 G CA 0.434 45.491 45.100 -0.072 0.000 0.793 406 G HN 0.321 nan 8.290 nan 0.000 0.539 407 A N 0.378 123.262 122.820 0.106 0.000 2.545 407 A HA 0.304 4.624 4.320 0.000 0.000 0.253 407 A C 1.195 178.842 177.584 0.106 0.000 1.074 407 A CA 0.161 52.308 52.037 0.182 0.000 0.760 407 A CB 0.192 19.431 19.000 0.397 0.000 1.005 407 A HN 0.478 nan 8.150 nan 0.000 0.506 408 Q N 1.289 121.112 119.800 0.037 0.000 2.402 408 Q HA -0.021 4.319 4.340 0.000 0.000 0.206 408 Q C 0.797 176.792 176.000 -0.009 0.000 0.919 408 Q CA 0.197 56.012 55.803 0.019 0.000 0.923 408 Q CB 0.037 28.778 28.738 0.005 0.000 1.048 408 Q HN 0.909 nan 8.270 nan 0.000 0.515 409 R N 1.250 121.690 120.500 -0.101 0.000 2.623 409 R HA 0.031 4.371 4.340 0.000 0.000 0.271 409 R C -0.317 175.973 176.300 -0.018 0.000 1.043 409 R CA 0.573 56.577 56.100 -0.161 0.000 1.083 409 R CB 0.331 30.372 30.300 -0.431 0.000 0.974 409 R HN -0.012 nan 8.270 nan 0.000 0.436 410 E N 1.042 121.268 120.200 0.044 0.000 3.521 410 E HA -0.001 4.349 4.350 0.000 0.000 0.183 410 E C -0.688 176.000 176.600 0.146 0.000 0.981 410 E CA -0.131 56.357 56.400 0.147 0.000 1.349 410 E CB 0.640 30.403 29.700 0.104 0.000 1.102 410 E HN 0.802 nan 8.360 nan 0.000 0.449 411 D N -0.102 120.388 120.400 0.149 0.000 2.367 411 D HA -0.046 4.594 4.640 0.000 0.000 0.207 411 D C 0.863 177.270 176.300 0.178 0.000 1.034 411 D CA 0.363 54.437 54.000 0.123 0.000 0.861 411 D CB 0.416 41.251 40.800 0.059 0.000 0.943 411 D HN 0.124 nan 8.370 nan 0.000 0.515 412 T N -3.612 111.111 114.554 0.282 0.000 2.901 412 T HA 0.428 4.778 4.350 0.000 0.000 0.293 412 T C -2.374 172.454 174.700 0.213 0.000 1.084 412 T CA -1.684 60.566 62.100 0.249 0.000 1.008 412 T CB 2.368 71.414 68.868 0.296 0.000 1.170 412 T HN -0.425 nan 8.240 nan 0.000 0.509 413 P HA -0.078 nan 4.420 nan 0.000 0.218 413 P C 1.052 178.354 177.300 0.002 0.000 1.148 413 P CA 0.845 64.069 63.100 0.206 0.000 0.822 413 P CB -0.182 31.727 31.700 0.350 0.000 0.784 414 Y N -1.077 118.968 120.300 -0.426 0.000 2.097 414 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 414 Y C 2.003 177.458 175.900 -0.741 0.000 1.152 414 Y CA 1.673 59.090 58.100 -1.138 0.000 1.136 414 Y CB -0.961 36.879 38.460 -1.033 0.000 0.975 414 Y HN -0.087 nan 8.280 nan 0.000 0.498 415 W N 0.663 121.947 121.300 -0.025 0.000 2.467 415 W HA -0.055 4.605 4.660 -0.000 0.000 0.275 415 W C 2.319 178.807 176.519 -0.052 0.000 1.239 415 W CA 1.046 58.384 57.345 -0.012 0.000 1.266 415 W CB -0.124 29.394 29.460 0.097 0.000 1.112 415 W HN -0.090 nan 8.180 nan 0.000 0.576 416 K N 0.081 120.561 120.400 0.132 0.000 2.057 416 K HA -0.087 4.233 4.320 0.000 0.000 0.206 416 K C 2.261 178.872 176.600 0.018 0.000 1.050 416 K CA 1.371 57.712 56.287 0.091 0.000 0.935 416 K CB -0.464 32.095 32.500 0.100 0.000 0.715 416 K HN 0.113 nan 8.250 nan 0.000 0.439 417 A N 1.455 124.226 122.820 -0.081 0.000 1.929 417 A HA -0.029 4.291 4.320 0.000 0.000 0.216 417 A C 2.345 179.831 177.584 -0.165 0.000 1.176 417 A CA 1.528 53.510 52.037 -0.092 0.000 0.628 417 A CB -0.517 18.454 19.000 -0.048 0.000 0.816 417 A HN 0.304 nan 8.150 nan 0.000 0.444 418 A N -0.175 122.467 122.820 -0.296 0.000 1.978 418 A HA -0.188 4.132 4.320 0.000 0.000 0.220 418 A C 2.118 179.700 177.584 -0.003 0.000 1.170 418 A CA 1.933 53.842 52.037 -0.214 0.000 0.636 418 A CB -0.416 18.470 19.000 -0.190 0.000 0.810 418 A HN 0.515 nan 8.150 nan 0.000 0.448 419 K N -0.600 119.827 120.400 0.045 0.000 2.148 419 K HA -0.111 4.209 4.320 0.000 0.000 0.204 419 K C 1.632 178.258 176.600 0.043 0.000 1.050 419 K CA 1.726 58.057 56.287 0.074 0.000 0.942 419 K CB -0.087 32.467 32.500 0.089 0.000 0.724 419 K HN 0.654 nan 8.250 nan 0.000 0.446 420 T N -2.522 112.046 114.554 0.023 0.000 3.054 420 T HA 0.161 4.511 4.350 0.000 0.000 0.255 420 T C 0.631 175.338 174.700 0.012 0.000 1.035 420 T CA -0.505 61.608 62.100 0.022 0.000 0.941 420 T CB 0.131 69.014 68.868 0.026 0.000 1.026 420 T HN 0.051 nan 8.240 nan 0.000 0.533 421 R N 1.684 122.181 120.500 -0.005 0.000 2.623 421 R HA 0.515 4.855 4.340 0.000 0.000 0.271 421 R C 0.517 176.817 176.300 0.000 0.000 1.043 421 R CA 0.030 56.122 56.100 -0.014 0.000 1.083 421 R CB 0.102 30.369 30.300 -0.056 0.000 0.974 421 R HN 0.407 nan 8.270 nan 0.000 0.436 422 A N 4.739 127.561 122.820 0.004 0.000 2.547 422 A HA 0.076 4.396 4.320 0.000 0.000 0.233 422 A C 0.017 177.605 177.584 0.007 0.000 1.067 422 A CA 0.567 52.609 52.037 0.009 0.000 0.763 422 A CB 0.254 19.261 19.000 0.011 0.000 1.007 422 A HN 0.763 nan 8.150 nan 0.000 0.506 423 M N 1.260 120.866 119.600 0.011 0.000 2.664 423 M HA 0.392 4.872 4.480 0.000 0.000 0.314 423 M C -2.317 173.984 176.300 0.003 0.000 1.200 423 M CA -1.777 53.529 55.300 0.010 0.000 0.916 423 M CB 1.683 34.297 32.600 0.023 0.000 1.717 423 M HN 0.426 nan 8.290 nan 0.000 0.470 424 P HA 0.066 nan 4.420 nan 0.000 0.269 424 P C -1.225 176.085 177.300 0.017 0.000 1.215 424 P CA -0.170 62.921 63.100 -0.015 0.000 0.780 424 P CB 0.261 31.934 31.700 -0.045 0.000 0.898 425 D N 0.951 121.365 120.400 0.023 0.000 2.533 425 D HA 0.206 4.846 4.640 0.000 0.000 0.236 425 D C 1.564 177.895 176.300 0.051 0.000 1.137 425 D CA 1.843 55.864 54.000 0.035 0.000 0.867 425 D CB 0.320 41.143 40.800 0.037 0.000 1.170 425 D HN 0.690 nan 8.370 nan 0.000 0.474 426 G N 1.463 110.288 108.800 0.041 0.000 2.279 426 G HA2 -0.309 3.651 3.960 0.000 0.000 0.223 426 G HA3 -0.309 3.651 3.960 0.000 0.000 0.223 426 G C 0.952 175.883 174.900 0.052 0.000 1.015 426 G CA 0.259 45.385 45.100 0.043 0.000 0.621 426 G HN 0.480 nan 8.290 nan 0.000 0.506 427 L N 1.686 122.950 121.223 0.067 0.000 2.131 427 L HA 0.613 4.953 4.340 0.000 0.000 0.206 427 L C 3.082 179.984 176.870 0.055 0.000 1.087 427 L CA 2.803 57.694 54.840 0.086 0.000 0.767 427 L CB -0.845 41.268 42.059 0.091 0.000 0.917 427 L HN 0.703 nan 8.230 nan 0.000 0.441 428 A N -0.097 122.745 122.820 0.036 0.000 1.892 428 A HA -0.316 4.004 4.320 0.000 0.000 0.218 428 A C 2.440 180.031 177.584 0.013 0.000 1.188 428 A CA 2.127 54.177 52.037 0.023 0.000 0.631 428 A CB -0.679 18.332 19.000 0.018 0.000 0.822 428 A HN 0.469 nan 8.150 nan 0.000 0.447 429 R N 0.284 120.788 120.500 0.007 0.000 2.091 429 R HA -0.109 4.231 4.340 0.000 0.000 0.238 429 R C 1.958 178.246 176.300 -0.020 0.000 1.136 429 R CA 2.256 58.352 56.100 -0.008 0.000 0.959 429 R CB -0.508 29.784 30.300 -0.014 0.000 0.856 429 R HN 0.590 nan 8.270 nan 0.000 0.437 430 K N -0.005 120.390 120.400 -0.009 0.000 2.097 430 K HA -0.080 4.240 4.320 0.000 0.000 0.206 430 K C 2.062 178.654 176.600 -0.012 0.000 1.049 430 K CA 1.614 57.891 56.287 -0.017 0.000 0.933 430 K CB -0.197 32.323 32.500 0.034 0.000 0.717 430 K HN 0.209 nan 8.250 nan 0.000 0.442 431 L N 0.941 122.169 121.223 0.008 0.000 2.056 431 L HA -0.167 4.173 4.340 0.000 0.000 0.207 431 L C 2.169 179.022 176.870 -0.027 0.000 1.078 431 L CA 1.280 56.117 54.840 -0.005 0.000 0.749 431 L CB -0.468 41.596 42.059 0.009 0.000 0.901 431 L HN 0.217 nan 8.230 nan 0.000 0.433 432 E N 0.538 120.724 120.200 -0.023 0.000 2.058 432 E HA -0.241 4.109 4.350 0.000 0.000 0.194 432 E C 2.322 178.889 176.600 -0.055 0.000 0.997 432 E CA 1.231 57.616 56.400 -0.026 0.000 0.801 432 E CB -0.261 29.432 29.700 -0.012 0.000 0.746 432 E HN 0.405 nan 8.360 nan 0.000 0.450 433 L N 0.819 121.987 121.223 -0.092 0.000 2.042 433 L HA -0.210 4.130 4.340 0.000 0.000 0.210 433 L C 2.527 179.213 176.870 -0.307 0.000 1.076 433 L CA 1.051 55.761 54.840 -0.217 0.000 0.749 433 L CB -0.323 41.581 42.059 -0.258 0.000 0.893 433 L HN 0.049 nan 8.230 nan 0.000 0.432 434 S N -0.347 115.237 115.700 -0.192 0.000 2.419 434 S HA -0.125 4.345 4.470 0.000 0.000 0.233 434 S C 2.057 176.592 174.600 -0.108 0.000 1.016 434 S CA 1.043 59.150 58.200 -0.155 0.000 0.974 434 S CB -0.233 62.914 63.200 -0.089 0.000 0.786 434 S HN 0.502 nan 8.310 nan 0.000 0.492 435 A N 0.516 123.291 122.820 -0.075 0.000 2.119 435 A HA 0.056 4.376 4.320 0.000 0.000 0.216 435 A C 2.163 179.737 177.584 -0.017 0.000 1.152 435 A CA 1.479 53.492 52.037 -0.040 0.000 0.708 435 A CB -0.387 18.598 19.000 -0.025 0.000 0.805 435 A HN 0.484 nan 8.150 nan 0.000 0.460 436 S N -1.060 114.636 115.700 -0.007 0.000 2.506 436 S HA 0.143 4.613 4.470 0.000 0.000 0.230 436 S C 0.704 175.406 174.600 0.170 0.000 1.066 436 S CA 0.660 58.918 58.200 0.096 0.000 0.940 436 S CB -0.076 63.238 63.200 0.190 0.000 0.818 436 S HN 0.804 nan 8.310 nan 0.000 0.518 437 H N -1.084 117.973 119.070 -0.021 0.000 2.918 437 H HA 0.416 4.972 4.556 -0.000 0.000 0.303 437 H C -1.188 174.129 175.328 -0.018 0.000 1.380 437 H CA -1.021 55.016 56.048 -0.019 0.000 1.134 437 H CB -0.033 29.721 29.762 -0.012 0.000 1.842 437 H HN 0.191 nan 8.280 nan 0.000 0.533 438 L N 1.735 122.970 121.223 0.020 0.000 2.426 438 L HA 0.161 4.501 4.340 0.000 0.000 0.271 438 L C 0.818 177.640 176.870 -0.079 0.000 1.169 438 L CA -0.533 54.283 54.840 -0.040 0.000 0.836 438 L CB 0.325 42.397 42.059 0.022 0.000 1.112 438 L HN 0.298 nan 8.230 nan 0.000 0.465 439 L N 2.611 123.775 121.223 -0.099 0.000 2.492 439 L HA -0.004 4.336 4.340 0.000 0.000 0.280 439 L C -0.086 176.761 176.870 -0.039 0.000 1.240 439 L CA 0.429 55.214 54.840 -0.092 0.000 0.831 439 L CB 0.264 42.277 42.059 -0.077 0.000 1.100 439 L HN 0.757 nan 8.230 nan 0.000 0.505 440 D N -1.411 118.949 120.400 -0.067 0.000 2.825 440 D HA 0.176 4.816 4.640 0.000 0.000 0.327 440 D C 0.189 176.430 176.300 -0.098 0.000 1.277 440 D CA -0.664 53.310 54.000 -0.043 0.000 0.950 440 D CB 0.521 41.314 40.800 -0.011 0.000 1.438 440 D HN 0.298 nan 8.370 nan 0.000 0.526 441 E N -0.868 119.291 120.200 -0.069 0.000 2.171 441 E HA -0.159 4.191 4.350 0.000 0.000 0.197 441 E C 1.513 178.035 176.600 -0.129 0.000 0.997 441 E CA 1.499 57.847 56.400 -0.087 0.000 0.810 441 E CB -0.102 29.571 29.700 -0.045 0.000 0.738 441 E HN 0.328 nan 8.360 nan 0.000 0.467 442 Q N -0.884 118.846 119.800 -0.116 0.000 2.389 442 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 442 Q C 1.581 177.483 176.000 -0.164 0.000 0.944 442 Q CA 1.494 57.219 55.803 -0.130 0.000 0.908 442 Q CB 0.389 29.072 28.738 -0.092 0.000 1.002 442 Q HN 0.510 nan 8.270 nan 0.000 0.493 443 T N -3.082 111.364 114.554 -0.180 0.000 3.003 443 T HA 0.273 4.623 4.350 0.000 0.000 0.261 443 T C 1.225 175.727 174.700 -0.330 0.000 1.003 443 T CA -0.342 61.635 62.100 -0.204 0.000 0.917 443 T CB -0.182 68.603 68.868 -0.139 0.000 1.084 443 T HN 0.210 nan 8.240 nan 0.000 0.522 444 I N -1.271 119.027 120.570 -0.453 0.000 3.418 444 I HA 0.524 4.694 4.170 0.000 0.000 0.279 444 I C 0.514 176.241 176.117 -0.651 0.000 1.143 444 I CA -1.538 59.247 61.300 -0.858 0.000 0.983 444 I CB 0.239 37.521 38.000 -1.196 0.000 1.558 444 I HN -0.019 nan 8.210 nan 0.000 0.766 445 Y N 3.212 122.973 120.300 -0.899 0.000 2.632 445 Y HA 0.182 4.732 4.550 0.000 0.000 0.329 445 Y C -1.772 173.931 175.900 -0.329 0.000 1.174 445 Y CA -1.451 56.347 58.100 -0.504 0.000 1.469 445 Y CB 0.527 38.680 38.460 -0.512 0.000 1.242 445 Y HN 0.392 nan 8.280 nan 0.000 0.540 446 P HA -0.039 nan 4.420 nan 0.000 0.230 446 P C -0.850 176.062 177.300 -0.648 0.000 1.168 446 P CA 0.957 63.646 63.100 -0.686 0.000 0.793 446 P CB 0.340 31.527 31.700 -0.855 0.000 0.851 447 Y N -1.151 118.931 120.300 -0.364 0.000 2.432 447 Y HA 0.316 4.865 4.550 -0.000 0.000 0.322 447 Y C 0.788 176.920 175.900 0.385 0.000 1.246 447 Y CA -1.256 56.833 58.100 -0.019 0.000 1.268 447 Y CB -0.172 38.134 38.460 -0.256 0.000 1.276 447 Y HN -0.193 nan 8.280 nan 0.000 0.499 448 Y N 4.153 124.720 120.300 0.445 0.000 2.632 448 Y HA 0.045 4.595 4.550 0.000 0.000 0.329 448 Y C 0.757 176.931 175.900 0.456 0.000 1.174 448 Y CA 0.044 58.357 58.100 0.354 0.000 1.469 448 Y CB 0.000 38.595 38.460 0.225 0.000 1.242 448 Y HN 0.626 nan 8.280 nan 0.000 0.540 449 H N 4.190 123.035 119.070 -0.375 0.000 2.885 449 H HA 0.331 4.887 4.556 -0.000 0.000 0.237 449 H C 1.042 176.049 175.328 -0.535 0.000 1.229 449 H CA -0.078 55.856 56.048 -0.189 0.000 0.947 449 H CB 0.005 29.825 29.762 0.097 0.000 2.223 449 H HN 0.878 nan 8.280 nan 0.000 0.628 450 G N 1.400 109.333 108.800 -1.444 0.000 3.909 450 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 450 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 450 G C -0.020 174.228 174.900 -1.086 0.000 1.404 450 G CA 0.253 44.458 45.100 -1.492 0.000 0.905 450 G HN 0.280 nan 8.290 nan 0.000 0.589 451 F N 2.999 122.403 119.950 -0.911 0.000 2.429 451 F HA 0.590 5.117 4.527 0.000 0.000 0.348 451 F C 1.139 176.694 175.800 -0.408 0.000 1.109 451 F CA -0.069 57.594 58.000 -0.561 0.000 1.232 451 F CB 0.730 39.293 39.000 -0.727 0.000 1.157 451 F HN 0.271 nan 8.300 nan 0.000 0.564 452 E N 0.278 120.468 120.200 -0.018 0.000 2.284 452 E HA 0.219 4.569 4.350 0.000 0.000 0.255 452 E C 0.806 177.442 176.600 0.061 0.000 1.052 452 E CA -0.608 55.805 56.400 0.022 0.000 0.904 452 E CB 0.971 30.730 29.700 0.098 0.000 1.217 452 E HN 0.573 nan 8.360 nan 0.000 0.438 453 T N 0.255 114.860 114.554 0.085 0.000 2.699 453 T HA -0.254 4.096 4.350 0.000 0.000 0.268 453 T C 1.834 176.644 174.700 0.182 0.000 1.036 453 T CA 2.093 64.257 62.100 0.106 0.000 1.147 453 T CB -0.480 68.443 68.868 0.091 0.000 0.862 453 T HN 0.556 nan 8.240 nan 0.000 0.446 454 Y N 1.493 121.936 120.300 0.238 0.000 2.207 454 Y HA -0.052 4.498 4.550 -0.000 0.000 0.287 454 Y C 2.468 178.531 175.900 0.272 0.000 1.156 454 Y CA 0.963 59.236 58.100 0.287 0.000 1.182 454 Y CB -1.003 37.664 38.460 0.345 0.000 0.979 454 Y HN 0.043 nan 8.280 nan 0.000 0.521 455 S N 0.203 115.649 115.700 -0.422 0.000 2.356 455 S HA -0.178 4.292 4.470 0.000 0.000 0.223 455 S C 1.503 175.988 174.600 -0.192 0.000 1.032 455 S CA 1.578 59.585 58.200 -0.322 0.000 1.005 455 S CB -0.669 62.395 63.200 -0.227 0.000 0.867 455 S HN 0.697 nan 8.310 nan 0.000 0.449 456 W N 1.701 122.860 121.300 -0.235 0.000 2.335 456 W HA 0.020 4.680 4.660 0.000 0.000 0.311 456 W C 2.089 178.553 176.519 -0.092 0.000 1.213 456 W CA 0.352 57.644 57.345 -0.089 0.000 1.274 456 W CB -0.747 28.654 29.460 -0.097 0.000 1.148 456 W HN 0.235 nan 8.180 nan 0.000 0.498 457 I N -0.567 120.099 120.570 0.160 0.000 2.226 457 I HA -0.307 3.863 4.170 0.000 0.000 0.245 457 I C 2.224 178.292 176.117 -0.082 0.000 1.100 457 I CA 1.632 62.953 61.300 0.034 0.000 1.374 457 I CB -0.876 37.179 38.000 0.092 0.000 1.057 457 I HN -0.068 nan 8.210 nan 0.000 0.413 458 T N 0.677 115.263 114.554 0.053 0.000 2.746 458 T HA -0.141 4.209 4.350 0.000 0.000 0.267 458 T C 1.937 176.540 174.700 -0.162 0.000 1.039 458 T CA 1.180 63.370 62.100 0.150 0.000 1.142 458 T CB -0.067 69.026 68.868 0.375 0.000 0.866 458 T HN 0.131 nan 8.240 nan 0.000 0.444 459 M N 1.719 121.127 119.600 -0.319 0.000 2.086 459 M HA -0.028 4.452 4.480 0.000 0.000 0.261 459 M C 2.113 178.098 176.300 -0.526 0.000 1.067 459 M CA 1.252 56.223 55.300 -0.548 0.000 1.116 459 M CB -1.529 30.559 32.600 -0.853 0.000 1.348 459 M HN 0.154 nan 8.290 nan 0.000 0.407 460 N N 0.779 119.263 118.700 -0.361 0.000 2.061 460 N HA -0.113 4.627 4.740 0.000 0.000 0.193 460 N C 1.911 177.205 175.510 -0.359 0.000 1.030 460 N CA 1.281 54.149 53.050 -0.302 0.000 0.856 460 N CB -0.532 37.848 38.487 -0.180 0.000 1.023 460 N HN 0.356 nan 8.380 nan 0.000 0.424 461 L N -0.134 120.837 121.223 -0.420 0.000 2.056 461 L HA -0.038 4.302 4.340 0.000 0.000 0.207 461 L C 2.404 178.960 176.870 -0.524 0.000 1.078 461 L CA 1.223 55.785 54.840 -0.463 0.000 0.749 461 L CB -0.879 40.706 42.059 -0.791 0.000 0.901 461 L HN 0.226 nan 8.230 nan 0.000 0.433 462 G N 0.158 108.464 108.800 -0.824 0.000 2.418 462 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 462 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 462 G C 1.610 175.680 174.900 -1.382 0.000 1.158 462 G CA 0.463 44.514 45.100 -1.749 0.000 0.771 462 G HN 0.232 nan 8.290 nan 0.000 0.545 463 L N -0.215 120.484 121.223 -0.873 0.000 2.313 463 L HA 0.255 4.595 4.340 0.000 0.000 0.214 463 L C 2.091 178.830 176.870 -0.219 0.000 1.119 463 L CA 0.780 55.400 54.840 -0.367 0.000 0.809 463 L CB 0.149 42.013 42.059 -0.325 0.000 0.933 463 L HN 0.443 nan 8.230 nan 0.000 0.449 464 G N -0.068 108.587 108.800 -0.243 0.000 2.164 464 G HA2 -0.174 3.786 3.960 0.000 0.000 0.154 464 G HA3 -0.174 3.786 3.960 0.000 0.000 0.154 464 G C 0.171 175.004 174.900 -0.113 0.000 1.014 464 G CA -0.627 44.392 45.100 -0.137 0.000 0.683 464 G HN 0.160 nan 8.290 nan 0.000 0.500 465 I N 2.059 122.542 120.570 -0.145 0.000 2.256 465 I HA 0.395 4.565 4.170 0.000 0.000 0.294 465 I C 0.103 176.154 176.117 -0.111 0.000 1.127 465 I CA -0.540 60.694 61.300 -0.110 0.000 1.247 465 I CB 0.915 38.849 38.000 -0.109 0.000 1.460 465 I HN -0.137 nan 8.210 nan 0.000 0.511 466 V N 7.631 127.499 119.914 -0.077 0.000 2.555 466 V HA 0.387 4.507 4.120 0.000 0.000 0.302 466 V C -2.106 173.962 176.094 -0.043 0.000 1.038 466 V CA -1.925 60.340 62.300 -0.058 0.000 0.887 466 V CB 1.877 33.685 31.823 -0.026 0.000 0.991 466 V HN 0.491 nan 8.190 nan 0.000 0.434 467 P HA 0.082 nan 4.420 nan 0.000 0.267 467 P C 0.842 178.129 177.300 -0.022 0.000 1.200 467 P CA 0.141 63.228 63.100 -0.021 0.000 0.772 467 P CB 0.795 32.495 31.700 -0.000 0.000 0.855 468 E N 1.507 121.698 120.200 -0.016 0.000 2.085 468 E HA -0.174 4.176 4.350 0.000 0.000 0.194 468 E C 0.292 176.874 176.600 -0.031 0.000 0.994 468 E CA 1.259 57.646 56.400 -0.021 0.000 0.801 468 E CB 0.226 29.918 29.700 -0.013 0.000 0.743 468 E HN 0.345 nan 8.360 nan 0.000 0.453 469 R N -0.471 120.011 120.500 -0.029 0.000 2.836 469 R HA 0.344 4.684 4.340 0.000 0.000 0.269 469 R C -2.611 173.660 176.300 -0.048 0.000 1.010 469 R CA -2.022 54.051 56.100 -0.044 0.000 0.930 469 R CB 1.668 31.944 30.300 -0.041 0.000 1.218 469 R HN -0.070 nan 8.270 nan 0.000 0.473 470 P HA 0.016 nan 4.420 nan 0.000 0.270 470 P C -0.852 176.394 177.300 -0.090 0.000 1.227 470 P CA -0.295 62.751 63.100 -0.091 0.000 0.788 470 P CB 0.486 32.115 31.700 -0.119 0.000 0.926 471 R N 2.289 122.715 120.500 -0.123 0.000 2.458 471 R HA 0.014 4.354 4.340 0.000 0.000 0.303 471 R C -1.406 174.805 176.300 -0.149 0.000 1.013 471 R CA -0.841 55.184 56.100 -0.125 0.000 1.026 471 R CB -0.212 30.003 30.300 -0.141 0.000 0.948 471 R HN 0.383 nan 8.270 nan 0.000 0.417 472 P HA -0.185 nan 4.420 nan 0.000 0.218 472 P C 0.724 178.036 177.300 0.019 0.000 1.148 472 P CA 1.392 64.475 63.100 -0.029 0.000 0.822 472 P CB 0.156 31.858 31.700 0.004 0.000 0.784 473 A N -0.316 122.484 122.820 -0.032 0.000 1.958 473 A HA -0.218 4.102 4.320 0.000 0.000 0.221 473 A C 2.168 179.696 177.584 -0.094 0.000 1.178 473 A CA 1.640 53.665 52.037 -0.021 0.000 0.642 473 A CB -1.695 17.299 19.000 -0.009 0.000 0.816 473 A HN 0.167 nan 8.150 nan 0.000 0.453 474 L N -0.699 120.327 121.223 -0.328 0.000 2.141 474 L HA -0.132 4.208 4.340 0.000 0.000 0.209 474 L C 2.309 179.106 176.870 -0.123 0.000 1.094 474 L CA 0.708 55.296 54.840 -0.421 0.000 0.763 474 L CB -0.539 41.114 42.059 -0.675 0.000 0.908 474 L HN 0.383 nan 8.230 nan 0.000 0.437 475 L N -0.776 120.388 121.223 -0.099 0.000 2.265 475 L HA -0.204 4.136 4.340 0.000 0.000 0.215 475 L C 2.119 178.895 176.870 -0.157 0.000 1.117 475 L CA 0.910 55.678 54.840 -0.119 0.000 0.782 475 L CB -0.776 41.174 42.059 -0.183 0.000 0.914 475 L HN 0.444 nan 8.230 nan 0.000 0.441 476 H N -1.036 118.015 119.070 -0.032 0.000 2.539 476 H HA 0.251 4.807 4.556 0.000 0.000 0.267 476 H C 0.512 175.857 175.328 0.028 0.000 0.982 476 H CA 0.199 56.246 56.048 -0.003 0.000 1.146 476 H CB 0.326 30.085 29.762 -0.004 0.000 1.382 476 H HN 0.326 nan 8.280 nan 0.000 0.577 477 M N 0.428 120.111 119.600 0.137 0.000 2.598 477 M HA 0.133 4.613 4.480 0.000 0.000 0.317 477 M C -0.349 176.048 176.300 0.162 0.000 1.179 477 M CA -1.052 54.353 55.300 0.175 0.000 0.936 477 M CB 2.202 34.950 32.600 0.247 0.000 1.713 477 M HN -0.156 nan 8.290 nan 0.000 0.460 478 D N 3.138 123.617 120.400 0.131 0.000 2.371 478 D HA 0.121 4.761 4.640 0.000 0.000 0.256 478 D C -1.599 174.725 176.300 0.039 0.000 1.193 478 D CA -1.455 52.586 54.000 0.069 0.000 0.881 478 D CB 0.938 41.760 40.800 0.037 0.000 1.143 478 D HN 0.261 nan 8.370 nan 0.000 0.473 479 P HA 0.045 nan 4.420 nan 0.000 0.236 479 P C 0.980 178.177 177.300 -0.170 0.000 1.177 479 P CA 0.223 63.288 63.100 -0.057 0.000 0.773 479 P CB 0.245 31.975 31.700 0.051 0.000 0.878 480 A N 1.809 124.564 122.820 -0.108 0.000 1.873 480 A HA -0.132 4.188 4.320 0.000 0.000 0.218 480 A C 0.009 177.500 177.584 -0.155 0.000 1.193 480 A CA 1.987 53.965 52.037 -0.098 0.000 0.629 480 A CB -2.178 16.788 19.000 -0.057 0.000 0.826 480 A HN 0.211 nan 8.150 nan 0.000 0.447 481 P HA -0.115 nan 4.420 nan 0.000 0.215 481 P C 1.736 178.821 177.300 -0.359 0.000 1.153 481 P CA 1.920 64.879 63.100 -0.235 0.000 0.853 481 P CB -0.146 31.425 31.700 -0.215 0.000 0.788 482 A N -0.501 121.948 122.820 -0.619 0.000 1.877 482 A HA -0.170 4.150 4.320 0.000 0.000 0.216 482 A C 2.231 179.630 177.584 -0.307 0.000 1.186 482 A CA 1.486 53.065 52.037 -0.764 0.000 0.620 482 A CB -1.677 16.493 19.000 -1.382 0.000 0.822 482 A HN 0.102 nan 8.150 nan 0.000 0.443 483 L N -0.705 120.457 121.223 -0.103 0.000 2.042 483 L HA -0.233 4.107 4.340 0.000 0.000 0.210 483 L C 3.094 179.993 176.870 0.049 0.000 1.076 483 L CA 1.128 56.025 54.840 0.096 0.000 0.749 483 L CB -0.579 41.505 42.059 0.041 0.000 0.893 483 L HN 0.451 nan 8.230 nan 0.000 0.432 484 A N -0.230 122.561 122.820 -0.048 0.000 1.902 484 A HA -0.255 4.065 4.320 0.000 0.000 0.217 484 A C 2.202 179.755 177.584 -0.053 0.000 1.181 484 A CA 1.926 53.938 52.037 -0.042 0.000 0.623 484 A CB -0.441 18.520 19.000 -0.065 0.000 0.818 484 A HN 0.376 nan 8.150 nan 0.000 0.443 485 E N -0.513 119.603 120.200 -0.141 0.000 2.072 485 E HA -0.117 4.233 4.350 0.000 0.000 0.191 485 E C 1.564 178.079 176.600 -0.142 0.000 0.985 485 E CA 1.299 57.588 56.400 -0.186 0.000 0.801 485 E CB -0.494 29.012 29.700 -0.323 0.000 0.750 485 E HN 0.642 nan 8.360 nan 0.000 0.452 486 F N 0.800 120.731 119.950 -0.032 0.000 2.126 486 F HA -0.185 4.342 4.527 0.000 0.000 0.299 486 F C 2.431 178.228 175.800 -0.006 0.000 1.096 486 F CA 1.137 59.135 58.000 -0.003 0.000 1.255 486 F CB -0.015 38.999 39.000 0.023 0.000 0.997 486 F HN 0.063 nan 8.300 nan 0.000 0.479 487 E N 0.197 120.496 120.200 0.166 0.000 2.077 487 E HA -0.166 4.184 4.350 0.000 0.000 0.193 487 E C 2.291 178.926 176.600 0.058 0.000 0.989 487 E CA 0.819 57.273 56.400 0.090 0.000 0.800 487 E CB -0.415 29.319 29.700 0.056 0.000 0.746 487 E HN 0.389 nan 8.360 nan 0.000 0.452 488 R N 0.275 120.796 120.500 0.035 0.000 2.096 488 R HA -0.126 4.214 4.340 0.000 0.000 0.240 488 R C 2.633 178.956 176.300 0.039 0.000 1.139 488 R CA 1.121 57.236 56.100 0.024 0.000 0.952 488 R CB -0.455 29.848 30.300 0.004 0.000 0.854 488 R HN 0.165 nan 8.270 nan 0.000 0.436 489 L N -0.248 121.006 121.223 0.051 0.000 2.046 489 L HA -0.198 4.142 4.340 0.000 0.000 0.208 489 L C 2.780 179.686 176.870 0.060 0.000 1.077 489 L CA 1.404 56.283 54.840 0.065 0.000 0.747 489 L CB -0.352 41.754 42.059 0.077 0.000 0.896 489 L HN 0.183 nan 8.230 nan 0.000 0.432 490 R N -0.032 120.508 120.500 0.066 0.000 2.075 490 R HA -0.176 4.164 4.340 0.000 0.000 0.232 490 R C 2.471 178.788 176.300 0.028 0.000 1.126 490 R CA 1.315 57.442 56.100 0.045 0.000 0.963 490 R CB -0.089 30.240 30.300 0.048 0.000 0.858 490 R HN 0.178 nan 8.270 nan 0.000 0.435 491 R N 0.546 121.064 120.500 0.030 0.000 2.070 491 R HA -0.137 4.203 4.340 0.000 0.000 0.233 491 R C 1.919 178.227 176.300 0.014 0.000 1.137 491 R CA 2.084 58.195 56.100 0.019 0.000 0.945 491 R CB -0.069 30.243 30.300 0.020 0.000 0.845 491 R HN 0.313 nan 8.270 nan 0.000 0.430 492 E N -1.019 119.194 120.200 0.021 0.000 2.153 492 E HA -0.136 4.214 4.350 0.000 0.000 0.194 492 E C 1.829 178.424 176.600 -0.007 0.000 0.988 492 E CA 1.071 57.481 56.400 0.018 0.000 0.811 492 E CB -0.169 29.557 29.700 0.043 0.000 0.746 492 E HN 0.571 nan 8.360 nan 0.000 0.466 493 G N 1.635 110.431 108.800 -0.007 0.000 2.480 493 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 493 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 493 G C 1.106 175.981 174.900 -0.042 0.000 1.200 493 G CA 1.120 46.198 45.100 -0.036 0.000 0.782 493 G HN 0.131 nan 8.290 nan 0.000 0.554 494 D N 0.808 121.198 120.400 -0.018 0.000 2.133 494 D HA -0.120 4.520 4.640 0.000 0.000 0.192 494 D C 2.423 178.708 176.300 -0.025 0.000 1.001 494 D CA 1.314 55.304 54.000 -0.016 0.000 0.844 494 D CB -0.322 40.476 40.800 -0.003 0.000 0.944 494 D HN 0.512 nan 8.370 nan 0.000 0.447 495 E N -0.017 120.169 120.200 -0.022 0.000 2.106 495 E HA -0.075 4.275 4.350 0.000 0.000 0.192 495 E C 2.461 179.037 176.600 -0.040 0.000 0.984 495 E CA 0.296 56.682 56.400 -0.022 0.000 0.806 495 E CB -0.062 29.631 29.700 -0.011 0.000 0.750 495 E HN 0.285 nan 8.360 nan 0.000 0.458 496 L N 1.051 122.234 121.223 -0.066 0.000 2.056 496 L HA -0.140 4.200 4.340 0.000 0.000 0.207 496 L C 2.687 179.482 176.870 -0.125 0.000 1.078 496 L CA 0.919 55.692 54.840 -0.111 0.000 0.749 496 L CB -0.499 41.443 42.059 -0.195 0.000 0.901 496 L HN 0.250 nan 8.230 nan 0.000 0.433 497 I N -3.001 117.504 120.570 -0.110 0.000 2.676 497 I HA -0.075 4.095 4.170 0.000 0.000 0.259 497 I C 2.493 178.575 176.117 -0.059 0.000 1.194 497 I CA 1.174 62.417 61.300 -0.095 0.000 1.473 497 I CB -0.470 37.484 38.000 -0.077 0.000 1.096 497 I HN 0.038 nan 8.210 nan 0.000 0.443 498 A N 1.413 124.206 122.820 -0.045 0.000 1.929 498 A HA 0.220 4.540 4.320 0.000 0.000 0.216 498 A C 2.472 180.040 177.584 -0.027 0.000 1.176 498 A CA 1.458 53.478 52.037 -0.028 0.000 0.628 498 A CB -0.670 18.319 19.000 -0.019 0.000 0.816 498 A HN 0.573 nan 8.150 nan 0.000 0.444 499 A N -1.043 121.755 122.820 -0.036 0.000 2.044 499 A HA 0.469 4.789 4.320 0.000 0.000 0.213 499 A C 0.910 178.474 177.584 -0.034 0.000 1.169 499 A CA -0.014 52.006 52.037 -0.028 0.000 0.724 499 A CB -0.177 18.809 19.000 -0.024 0.000 0.840 499 A HN 0.388 nan 8.150 nan 0.000 0.463 500 L N 1.609 122.796 121.223 -0.060 0.000 2.375 500 L HA 0.314 4.654 4.340 0.000 0.000 0.271 500 L C -2.002 174.843 176.870 -0.042 0.000 1.107 500 L CA -2.189 52.607 54.840 -0.073 0.000 0.806 500 L CB 1.100 43.073 42.059 -0.143 0.000 1.146 500 L HN 0.138 nan 8.230 nan 0.000 0.447 501 P HA 0.104 nan 4.420 nan 0.000 0.274 501 P C -0.646 176.669 177.300 0.025 0.000 1.256 501 P CA -0.542 62.577 63.100 0.032 0.000 0.795 501 P CB 0.901 32.657 31.700 0.095 0.000 1.038 502 S N -0.433 115.304 115.700 0.062 0.000 2.608 502 S HA 0.008 4.478 4.470 0.000 0.000 0.261 502 S C 1.564 176.233 174.600 0.115 0.000 1.314 502 S CA -0.217 58.026 58.200 0.073 0.000 0.992 502 S CB -0.310 62.950 63.200 0.101 0.000 0.935 502 S HN 0.719 nan 8.310 nan 0.000 0.564 503 C N 1.098 120.472 119.300 0.123 0.000 2.413 503 C HA -0.098 4.362 4.460 0.000 0.000 0.277 503 C C 2.340 177.493 174.990 0.273 0.000 1.228 503 C CA 1.404 60.536 59.018 0.190 0.000 1.731 503 C CB -1.870 25.976 27.740 0.177 0.000 2.042 503 C HN 0.949 nan 8.230 nan 0.000 0.468 504 Y N 1.487 121.875 120.300 0.146 0.000 2.128 504 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 504 Y C 2.406 178.412 175.900 0.177 0.000 1.154 504 Y CA 2.489 60.686 58.100 0.161 0.000 1.149 504 Y CB -0.563 37.928 38.460 0.052 0.000 0.976 504 Y HN 0.482 nan 8.280 nan 0.000 0.505 505 E N -1.137 119.204 120.200 0.236 0.000 2.065 505 E HA -0.345 4.005 4.350 0.000 0.000 0.201 505 E C 1.992 178.625 176.600 0.055 0.000 1.016 505 E CA 1.927 58.411 56.400 0.140 0.000 0.818 505 E CB -0.576 29.209 29.700 0.143 0.000 0.749 505 E HN 0.646 nan 8.360 nan 0.000 0.453 506 Y N 0.952 121.261 120.300 0.015 0.000 2.181 506 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 506 Y C 1.952 177.837 175.900 -0.024 0.000 1.146 506 Y CA 1.340 59.443 58.100 0.005 0.000 1.164 506 Y CB -0.106 38.364 38.460 0.018 0.000 0.982 506 Y HN -0.023 nan 8.280 nan 0.000 0.515 507 L N -0.485 120.742 121.223 0.008 0.000 2.046 507 L HA -0.233 4.107 4.340 0.000 0.000 0.208 507 L C 2.780 179.417 176.870 -0.387 0.000 1.077 507 L CA 1.186 55.914 54.840 -0.186 0.000 0.747 507 L CB -0.976 41.051 42.059 -0.053 0.000 0.896 507 L HN 0.323 nan 8.230 nan 0.000 0.432 508 A N -0.016 122.609 122.820 -0.325 0.000 1.940 508 A HA -0.240 4.080 4.320 0.000 0.000 0.219 508 A C 2.471 179.918 177.584 -0.228 0.000 1.176 508 A CA 2.023 53.912 52.037 -0.247 0.000 0.631 508 A CB -0.733 18.125 19.000 -0.238 0.000 0.814 508 A HN 0.526 nan 8.150 nan 0.000 0.446 509 S N -0.112 115.425 115.700 -0.271 0.000 2.555 509 S HA -0.001 4.469 4.470 0.000 0.000 0.230 509 S C 1.406 175.812 174.600 -0.323 0.000 0.978 509 S CA 1.026 59.067 58.200 -0.265 0.000 0.934 509 S CB -0.680 62.360 63.200 -0.267 0.000 0.766 509 S HN 0.921 nan 8.310 nan 0.000 0.533 510 I N -3.039 117.290 120.570 -0.403 0.000 4.154 510 I HA 0.320 4.490 4.170 0.000 0.000 0.334 510 I C 0.361 176.292 176.117 -0.310 0.000 1.371 510 I CA -0.758 60.329 61.300 -0.355 0.000 1.110 510 I CB -0.018 37.738 38.000 -0.407 0.000 1.085 510 I HN 0.009 nan 8.210 nan 0.000 0.398 511 Q N 0.000 119.600 119.800 -0.334 0.000 2.315 511 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 511 Q CA 0.000 55.613 55.803 -0.317 0.000 1.022 511 Q CB 0.000 28.550 28.738 -0.313 0.000 1.108 511 Q HN 0.000 nan 8.270 nan 0.000 0.481