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 2a5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.049 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 G N 0.570 109.421 108.800 0.085 0.000 2.619 2 G HA2 0.282 4.288 3.960 0.077 0.000 0.686 2 G HA3 0.282 4.288 3.960 0.077 0.000 0.686 2 G C -1.480 173.539 174.900 0.198 0.000 1.256 2 G CA -0.225 44.940 45.100 0.108 0.000 0.826 2 G HN 1.473 nan 8.290 nan 0.000 0.619 3 F N 1.569 121.521 119.950 0.002 0.000 2.722 3 F HA 0.719 5.290 4.527 0.074 0.000 0.336 3 F C -0.168 175.662 175.800 0.052 0.000 1.216 3 F CA -0.811 57.180 58.000 -0.016 0.000 1.065 3 F CB 1.406 40.353 39.000 -0.089 0.000 1.325 3 F HN 0.639 nan 8.300 nan 0.000 0.524 4 R N 3.780 124.122 120.500 -0.262 0.000 2.795 4 R HA 0.416 4.802 4.340 0.077 0.000 0.275 4 R C -0.871 175.428 176.300 -0.001 0.000 0.981 4 R CA -1.220 54.859 56.100 -0.034 0.000 0.917 4 R CB 2.460 32.735 30.300 -0.042 0.000 1.202 4 R HN 0.515 nan 8.270 nan 0.000 0.469 5 K N 3.261 123.746 120.400 0.142 0.000 2.436 5 K HA 0.091 4.457 4.320 0.077 0.000 0.282 5 K C 0.342 176.885 176.600 -0.095 0.000 1.044 5 K CA 0.483 56.760 56.287 -0.015 0.000 1.028 5 K CB 0.305 32.722 32.500 -0.138 0.000 0.919 5 K HN 0.544 nan 8.250 nan 0.000 0.474 6 M N 0.101 119.611 119.600 -0.151 0.000 2.446 6 M HA 0.598 5.124 4.480 0.077 0.000 0.294 6 M C -1.036 175.107 176.300 -0.262 0.000 1.158 6 M CA -0.811 54.381 55.300 -0.179 0.000 0.899 6 M CB 2.286 34.783 32.600 -0.172 0.000 1.687 6 M HN 0.382 nan 8.290 nan 0.000 0.455 7 A N 2.122 124.814 122.820 -0.214 0.000 2.256 7 A HA 0.841 5.207 4.320 0.077 0.000 0.318 7 A C -1.072 176.370 177.584 -0.237 0.000 1.103 7 A CA -0.558 51.342 52.037 -0.228 0.000 0.860 7 A CB 0.532 19.465 19.000 -0.111 0.000 1.182 7 A HN 0.752 nan 8.150 nan 0.000 0.501 8 F N 0.675 120.582 119.950 -0.071 0.000 2.418 8 F HA 0.395 4.967 4.527 0.075 0.000 0.341 8 F C -1.618 174.258 175.800 0.127 0.000 1.120 8 F CA -1.507 56.514 58.000 0.034 0.000 1.232 8 F CB 0.371 39.409 39.000 0.064 0.000 1.175 8 F HN 0.299 nan 8.300 nan 0.000 0.569 9 P HA 0.038 nan 4.420 nan 0.000 0.268 9 P C -0.068 177.391 177.300 0.264 0.000 1.208 9 P CA 0.156 63.382 63.100 0.210 0.000 0.777 9 P CB 0.542 32.334 31.700 0.154 0.000 0.875 10 S N -0.351 115.467 115.700 0.196 0.000 2.559 10 S HA 0.136 4.652 4.470 0.077 0.000 0.226 10 S C 1.967 176.584 174.600 0.028 0.000 1.000 10 S CA 0.247 58.556 58.200 0.182 0.000 0.948 10 S CB -0.599 62.730 63.200 0.215 0.000 0.870 10 S HN 0.498 nan 8.310 nan 0.000 0.497 11 G N 2.852 111.677 108.800 0.041 0.000 2.513 11 G HA2 -0.270 3.736 3.960 0.077 0.000 0.219 11 G HA3 -0.270 3.736 3.960 0.077 0.000 0.219 11 G C 1.423 176.304 174.900 -0.032 0.000 1.160 11 G CA 1.070 46.176 45.100 0.011 0.000 0.767 11 G HN 0.546 nan 8.290 nan 0.000 0.571 12 K N -0.496 119.870 120.400 -0.057 0.000 2.209 12 K HA 0.062 4.428 4.320 0.077 0.000 0.204 12 K C 2.415 178.951 176.600 -0.108 0.000 1.048 12 K CA 0.737 56.978 56.287 -0.076 0.000 0.940 12 K CB 0.033 32.479 32.500 -0.089 0.000 0.729 12 K HN 0.281 nan 8.250 nan 0.000 0.451 13 V N 0.799 120.598 119.914 -0.192 0.000 2.825 13 V HA -0.094 4.072 4.120 0.077 0.000 0.246 13 V C 1.601 177.641 176.094 -0.089 0.000 1.068 13 V CA 1.079 63.269 62.300 -0.184 0.000 1.088 13 V CB -0.096 31.417 31.823 -0.516 0.000 0.733 13 V HN 0.255 nan 8.190 nan 0.000 0.468 14 E N 1.114 121.277 120.200 -0.063 0.000 2.130 14 E HA -0.210 4.186 4.350 0.077 0.000 0.196 14 E C 2.145 178.750 176.600 0.007 0.000 0.998 14 E CA 1.455 57.853 56.400 -0.003 0.000 0.806 14 E CB -0.395 29.317 29.700 0.020 0.000 0.738 14 E HN 0.624 nan 8.360 nan 0.000 0.459 15 G N -0.196 108.598 108.800 -0.011 0.000 2.848 15 G HA2 -0.148 3.858 3.960 0.077 0.000 0.208 15 G HA3 -0.148 3.858 3.960 0.077 0.000 0.208 15 G C 1.095 175.984 174.900 -0.017 0.000 1.152 15 G CA 0.166 45.260 45.100 -0.009 0.000 0.789 15 G HN 0.276 nan 8.290 nan 0.000 0.531 16 C N 0.631 119.924 119.300 -0.012 0.000 2.791 16 C HA 0.430 4.936 4.460 0.077 0.000 0.270 16 C C 0.546 175.583 174.990 0.079 0.000 1.257 16 C CA -0.661 58.355 59.018 -0.002 0.000 1.699 16 C CB -0.946 26.759 27.740 -0.058 0.000 1.904 16 C HN 0.251 nan 8.230 nan 0.000 0.603 17 M N 1.851 121.499 119.600 0.081 0.000 2.238 17 M HA 0.525 5.051 4.480 0.077 0.000 0.350 17 M C -0.100 176.257 176.300 0.094 0.000 1.138 17 M CA -0.069 55.270 55.300 0.064 0.000 1.040 17 M CB 1.022 33.645 32.600 0.038 0.000 1.639 17 M HN 0.158 nan 8.290 nan 0.000 0.451 18 V N 1.100 121.048 119.914 0.057 0.000 3.156 18 V HA 0.651 4.817 4.120 0.077 0.000 0.311 18 V C -0.934 175.146 176.094 -0.024 0.000 1.208 18 V CA -0.969 61.339 62.300 0.012 0.000 1.063 18 V CB 2.172 33.965 31.823 -0.050 0.000 1.098 18 V HN 0.855 nan 8.190 nan 0.000 0.452 19 Q N 0.547 120.323 119.800 -0.040 0.000 2.333 19 Q HA 0.693 5.079 4.340 0.077 0.000 0.265 19 Q C -1.638 174.328 176.000 -0.056 0.000 0.989 19 Q CA -0.576 55.205 55.803 -0.037 0.000 0.842 19 Q CB 1.992 30.719 28.738 -0.018 0.000 1.262 19 Q HN 0.793 nan 8.270 nan 0.000 0.451 20 V N 3.149 123.031 119.914 -0.053 0.000 2.459 20 V HA 0.514 4.680 4.120 0.077 0.000 0.295 20 V C -0.179 175.911 176.094 -0.007 0.000 1.029 20 V CA -0.514 61.765 62.300 -0.035 0.000 0.874 20 V CB 1.837 33.630 31.823 -0.050 0.000 0.985 20 V HN 0.785 nan 8.190 nan 0.000 0.438 21 T N 3.188 117.748 114.554 0.010 0.000 2.863 21 T HA 0.505 4.901 4.350 0.077 0.000 0.285 21 T C -0.997 173.697 174.700 -0.010 0.000 1.009 21 T CA -0.365 61.737 62.100 0.002 0.000 0.989 21 T CB 1.487 70.349 68.868 -0.010 0.000 1.004 21 T HN 0.804 nan 8.240 nan 0.000 0.455 22 C N 3.212 122.487 119.300 -0.041 0.000 2.620 22 C HA 0.712 5.218 4.460 0.077 0.000 0.356 22 C C 1.160 176.085 174.990 -0.109 0.000 1.082 22 C CA 0.836 59.773 59.018 -0.136 0.000 1.293 22 C CB -0.673 26.967 27.740 -0.166 0.000 1.836 22 C HN 1.290 nan 8.230 nan 0.000 0.453 23 G N 5.273 113.999 108.800 -0.124 0.000 2.591 23 G HA2 -0.301 3.705 3.960 0.077 0.000 0.298 23 G HA3 -0.301 3.705 3.960 0.077 0.000 0.298 23 G C 0.855 175.727 174.900 -0.046 0.000 1.195 23 G CA 1.198 46.248 45.100 -0.083 0.000 0.989 23 G HN 1.620 nan 8.290 nan 0.000 0.551 24 T N -1.620 112.917 114.554 -0.028 0.000 3.086 24 T HA 0.458 4.854 4.350 0.077 0.000 0.250 24 T C 0.813 175.515 174.700 0.004 0.000 1.074 24 T CA 1.330 63.424 62.100 -0.010 0.000 0.988 24 T CB 0.264 69.129 68.868 -0.004 0.000 0.988 24 T HN 0.712 nan 8.240 nan 0.000 0.530 25 T N 2.924 117.481 114.554 0.005 0.000 2.767 25 T HA 0.496 4.892 4.350 0.077 0.000 0.288 25 T C -0.360 174.353 174.700 0.022 0.000 0.963 25 T CA -0.274 61.843 62.100 0.028 0.000 1.019 25 T CB 1.399 70.296 68.868 0.049 0.000 0.923 25 T HN 0.118 nan 8.240 nan 0.000 0.468 26 T N 4.869 119.441 114.554 0.030 0.000 2.807 26 T HA 0.691 5.087 4.350 0.077 0.000 0.279 26 T C -0.641 174.071 174.700 0.020 0.000 0.993 26 T CA -0.679 61.434 62.100 0.021 0.000 0.970 26 T CB 0.743 69.627 68.868 0.025 0.000 0.950 26 T HN 0.480 nan 8.240 nan 0.000 0.441 27 L N 1.055 122.272 121.223 -0.011 0.000 2.485 27 L HA 0.749 5.135 4.340 0.077 0.000 0.245 27 L C -0.802 176.030 176.870 -0.063 0.000 1.137 27 L CA -1.159 53.658 54.840 -0.038 0.000 0.954 27 L CB 0.551 42.569 42.059 -0.069 0.000 1.560 27 L HN 0.261 nan 8.230 nan 0.000 0.403 28 N N -0.248 118.395 118.700 -0.095 0.000 2.509 28 N HA 0.711 5.497 4.740 0.077 0.000 0.287 28 N C -0.476 174.967 175.510 -0.112 0.000 1.121 28 N CA 0.195 53.191 53.050 -0.090 0.000 0.977 28 N CB 1.798 40.224 38.487 -0.101 0.000 1.167 28 N HN 1.021 nan 8.380 nan 0.000 0.476 29 G N 0.071 108.819 108.800 -0.085 0.000 2.574 29 G HA2 0.546 4.552 3.960 0.077 0.000 0.299 29 G HA3 0.546 4.552 3.960 0.077 0.000 0.299 29 G C -1.493 173.381 174.900 -0.044 0.000 1.298 29 G CA -0.417 44.630 45.100 -0.088 0.000 0.952 29 G HN 0.386 nan 8.290 nan 0.000 0.477 30 L N 0.506 121.711 121.223 -0.030 0.000 2.307 30 L HA 0.786 5.172 4.340 0.077 0.000 0.284 30 L C -1.382 175.571 176.870 0.139 0.000 1.023 30 L CA -0.961 53.861 54.840 -0.030 0.000 0.810 30 L CB 1.459 43.386 42.059 -0.220 0.000 1.231 30 L HN 0.567 nan 8.230 nan 0.000 0.423 31 W N 7.777 129.022 121.300 -0.093 0.000 2.363 31 W HA 0.598 5.304 4.660 0.076 0.000 0.314 31 W C -1.981 174.492 176.519 -0.078 0.000 0.994 31 W CA -1.280 56.025 57.345 -0.067 0.000 1.449 31 W CB 0.569 29.991 29.460 -0.064 0.000 1.248 31 W HN 0.331 nan 8.180 nan 0.000 0.409 32 L N 7.044 128.293 121.223 0.043 0.000 2.346 32 L HA 0.381 4.767 4.340 0.077 0.000 0.276 32 L C 0.663 177.501 176.870 -0.053 0.000 1.006 32 L CA -0.883 53.843 54.840 -0.190 0.000 0.817 32 L CB 1.497 43.342 42.059 -0.356 0.000 1.272 32 L HN 0.356 nan 8.230 nan 0.000 0.421 33 D N 1.468 121.788 120.400 -0.132 0.000 3.229 33 D HA -0.278 4.408 4.640 0.077 0.000 0.210 33 D C 0.353 176.695 176.300 0.071 0.000 1.549 33 D CA 1.899 55.879 54.000 -0.033 0.000 1.062 33 D CB -0.078 40.770 40.800 0.079 0.000 0.665 33 D HN 1.003 nan 8.370 nan 0.000 0.766 34 D N 0.348 120.831 120.400 0.139 0.000 2.403 34 D HA 0.007 4.693 4.640 0.077 0.000 0.260 34 D C -0.120 176.286 176.300 0.176 0.000 1.243 34 D CA 0.578 54.706 54.000 0.214 0.000 0.918 34 D CB -0.436 40.435 40.800 0.120 0.000 0.939 34 D HN 0.149 nan 8.370 nan 0.000 0.507 35 T N -1.091 113.583 114.554 0.200 0.000 2.903 35 T HA 0.512 4.908 4.350 0.077 0.000 0.299 35 T C -0.913 173.783 174.700 -0.008 0.000 1.093 35 T CA -0.706 61.382 62.100 -0.020 0.000 1.002 35 T CB 2.500 71.264 68.868 -0.173 0.000 1.127 35 T HN -0.147 nan 8.240 nan 0.000 0.488 36 V N 2.659 122.419 119.914 -0.257 0.000 2.531 36 V HA 0.463 4.629 4.120 0.077 0.000 0.301 36 V C -1.397 174.462 176.094 -0.391 0.000 1.034 36 V CA -0.929 61.263 62.300 -0.178 0.000 0.865 36 V CB 1.265 32.952 31.823 -0.225 0.000 0.995 36 V HN 0.834 nan 8.190 nan 0.000 0.424 37 Y N 3.729 123.956 120.300 -0.121 0.000 2.334 37 Y HA 0.669 5.268 4.550 0.081 0.000 0.328 37 Y C 0.576 176.343 175.900 -0.222 0.000 1.130 37 Y CA -0.439 57.551 58.100 -0.183 0.000 1.163 37 Y CB 1.569 39.892 38.460 -0.228 0.000 1.207 37 Y HN 0.862 nan 8.280 nan 0.000 0.471 38 C N 1.202 120.429 119.300 -0.122 0.000 3.311 38 C HA 0.625 5.131 4.460 0.077 0.000 0.325 38 C C -3.109 171.721 174.990 -0.267 0.000 1.352 38 C CA -2.822 56.071 59.018 -0.208 0.000 1.308 38 C CB 1.642 29.261 27.740 -0.201 0.000 1.619 38 C HN 0.509 nan 8.230 nan 0.000 0.469 39 P HA 0.226 nan 4.420 nan 0.000 0.267 39 P C 0.826 177.926 177.300 -0.334 0.000 1.209 39 P CA 0.095 62.891 63.100 -0.507 0.000 0.763 39 P CB 0.435 31.523 31.700 -1.020 0.000 0.816 40 R N 4.749 125.142 120.500 -0.180 0.000 2.193 40 R HA -0.196 4.190 4.340 0.077 0.000 0.229 40 R C 1.681 177.978 176.300 -0.004 0.000 1.110 40 R CA 1.421 57.441 56.100 -0.132 0.000 0.988 40 R CB -1.095 29.053 30.300 -0.254 0.000 0.871 40 R HN 0.615 nan 8.270 nan 0.000 0.458 41 H N 0.321 119.434 119.070 0.072 0.000 2.568 41 H HA -0.016 4.585 4.556 0.076 0.000 0.281 41 H C 1.632 177.051 175.328 0.153 0.000 1.028 41 H CA 0.868 57.061 56.048 0.241 0.000 1.199 41 H CB -0.047 29.862 29.762 0.245 0.000 1.352 41 H HN 0.192 nan 8.280 nan 0.000 0.605 42 V N 2.427 122.325 119.914 -0.026 0.000 2.720 42 V HA -0.183 3.982 4.120 0.077 0.000 0.256 42 V C 2.305 178.464 176.094 0.107 0.000 1.082 42 V CA 1.463 63.780 62.300 0.028 0.000 1.101 42 V CB -0.676 31.140 31.823 -0.011 0.000 0.693 42 V HN 0.662 nan 8.190 nan 0.000 0.479 43 I N -2.627 118.040 120.570 0.161 0.000 3.728 43 I HA 0.165 4.381 4.170 0.077 0.000 0.307 43 I C 1.000 177.173 176.117 0.094 0.000 1.276 43 I CA -0.223 61.140 61.300 0.106 0.000 1.285 43 I CB -0.818 37.257 38.000 0.125 0.000 1.038 43 I HN 0.150 nan 8.210 nan 0.000 0.445 44 C N 1.775 121.171 119.300 0.160 0.000 2.605 44 C HA 0.360 4.866 4.460 0.077 0.000 0.404 44 C C 1.237 176.254 174.990 0.046 0.000 1.284 44 C CA 0.027 59.095 59.018 0.083 0.000 2.199 44 C CB 0.837 28.645 27.740 0.114 0.000 2.647 44 C HN 0.468 nan 8.230 nan 0.000 0.604 45 T N 1.093 115.647 114.554 0.000 0.000 2.810 45 T HA 0.449 4.844 4.350 0.077 0.000 0.277 45 T C 0.632 175.333 174.700 0.001 0.000 0.973 45 T CA -0.099 61.998 62.100 -0.005 0.000 0.949 45 T CB 0.478 69.332 68.868 -0.023 0.000 1.075 45 T HN 0.945 nan 8.240 nan 0.000 0.537 46 A N 2.887 125.706 122.820 -0.002 0.000 3.456 46 A HA 0.098 4.464 4.320 0.077 0.000 0.289 46 A C 0.562 178.142 177.584 -0.006 0.000 2.118 46 A CA 1.191 53.227 52.037 -0.001 0.000 1.346 46 A CB -1.779 17.218 19.000 -0.005 0.000 0.807 46 A HN 0.966 nan 8.150 nan 0.000 0.559 47 E N -0.039 120.158 120.200 -0.005 0.000 4.156 47 E HA -0.216 4.180 4.350 0.077 0.000 0.158 47 E C -0.684 175.902 176.600 -0.023 0.000 1.861 47 E CA 0.962 57.354 56.400 -0.013 0.000 0.926 47 E CB -0.688 29.006 29.700 -0.010 0.000 1.062 47 E HN 0.688 nan 8.360 nan 0.000 0.347 48 D N 4.189 124.569 120.400 -0.034 0.000 2.651 48 D HA 0.145 4.831 4.640 0.077 0.000 0.280 48 D C 1.381 177.642 176.300 -0.065 0.000 1.496 48 D CA -0.261 53.710 54.000 -0.048 0.000 0.792 48 D CB 0.198 40.965 40.800 -0.056 0.000 1.144 48 D HN 0.385 nan 8.370 nan 0.000 0.470 49 M N 0.326 119.898 119.600 -0.047 0.000 2.610 49 M HA -0.114 4.412 4.480 0.077 0.000 0.257 49 M C 1.447 177.723 176.300 -0.040 0.000 1.070 49 M CA 0.917 56.193 55.300 -0.040 0.000 1.047 49 M CB -0.486 32.099 32.600 -0.026 0.000 1.386 49 M HN 0.296 nan 8.290 nan 0.000 0.493 50 L N -0.686 120.514 121.223 -0.040 0.000 2.141 50 L HA -0.113 4.273 4.340 0.077 0.000 0.209 50 L C 0.966 177.813 176.870 -0.038 0.000 1.094 50 L CA 0.886 55.707 54.840 -0.032 0.000 0.763 50 L CB -0.550 41.493 42.059 -0.027 0.000 0.908 50 L HN 0.329 nan 8.230 nan 0.000 0.437 51 N N -0.874 117.791 118.700 -0.058 0.000 2.725 51 N HA 0.141 4.927 4.740 0.077 0.000 0.225 51 N C -2.817 172.627 175.510 -0.110 0.000 1.465 51 N CA -1.088 51.924 53.050 -0.064 0.000 0.830 51 N CB 0.702 39.162 38.487 -0.046 0.000 1.460 51 N HN -0.140 nan 8.380 nan 0.000 0.538 52 P HA 0.196 nan 4.420 nan 0.000 0.276 52 P C -0.847 176.271 177.300 -0.303 0.000 1.230 52 P CA -0.157 62.730 63.100 -0.354 0.000 0.776 52 P CB 0.870 32.144 31.700 -0.710 0.000 0.888 53 N N 2.824 121.385 118.700 -0.231 0.000 2.469 53 N HA 0.105 4.891 4.740 0.077 0.000 0.253 53 N C 0.090 175.539 175.510 -0.101 0.000 0.970 53 N CA -0.347 52.635 53.050 -0.113 0.000 0.940 53 N CB 0.573 39.033 38.487 -0.046 0.000 1.128 53 N HN 0.262 nan 8.380 nan 0.000 0.503 54 Y N 1.710 122.027 120.300 0.028 0.000 2.420 54 Y HA 0.026 4.623 4.550 0.079 0.000 0.292 54 Y C 2.323 178.246 175.900 0.039 0.000 1.119 54 Y CA 0.556 58.680 58.100 0.040 0.000 1.229 54 Y CB 0.313 38.803 38.460 0.051 0.000 1.026 54 Y HN 0.621 nan 8.280 nan 0.000 0.554 55 E N 0.589 120.890 120.200 0.167 0.000 2.106 55 E HA -0.254 4.142 4.350 0.077 0.000 0.192 55 E C 1.262 177.911 176.600 0.083 0.000 0.984 55 E CA 1.575 58.042 56.400 0.111 0.000 0.806 55 E CB -0.027 29.720 29.700 0.078 0.000 0.750 55 E HN 0.514 nan 8.360 nan 0.000 0.458 56 D N -0.259 120.176 120.400 0.057 0.000 2.123 56 D HA -0.077 4.609 4.640 0.077 0.000 0.200 56 D C 2.197 178.510 176.300 0.022 0.000 0.976 56 D CA 0.711 54.728 54.000 0.029 0.000 0.831 56 D CB 0.049 40.852 40.800 0.005 0.000 0.974 56 D HN 0.139 nan 8.370 nan 0.000 0.469 57 L N 0.007 121.240 121.223 0.017 0.000 2.083 57 L HA -0.112 4.274 4.340 0.077 0.000 0.209 57 L C 2.228 179.127 176.870 0.048 0.000 1.083 57 L CA 0.450 55.296 54.840 0.009 0.000 0.752 57 L CB -0.286 41.762 42.059 -0.020 0.000 0.899 57 L HN 0.232 nan 8.230 nan 0.000 0.433 58 L N -0.572 120.713 121.223 0.103 0.000 2.240 58 L HA -0.077 4.309 4.340 0.077 0.000 0.211 58 L C 2.101 179.037 176.870 0.110 0.000 1.106 58 L CA 1.250 56.168 54.840 0.130 0.000 0.793 58 L CB -0.189 41.980 42.059 0.184 0.000 0.927 58 L HN 0.080 nan 8.230 nan 0.000 0.446 59 I N -0.668 119.953 120.570 0.085 0.000 2.676 59 I HA -0.144 4.072 4.170 0.077 0.000 0.259 59 I C 1.915 178.057 176.117 0.042 0.000 1.194 59 I CA 0.850 62.194 61.300 0.074 0.000 1.473 59 I CB -0.324 37.708 38.000 0.053 0.000 1.096 59 I HN 0.110 nan 8.210 nan 0.000 0.443 60 R N 1.567 122.074 120.500 0.013 0.000 2.339 60 R HA 0.031 4.417 4.340 0.077 0.000 0.199 60 R C 0.213 176.475 176.300 -0.063 0.000 1.018 60 R CA 0.406 56.493 56.100 -0.023 0.000 1.036 60 R CB -0.717 29.561 30.300 -0.038 0.000 0.899 60 R HN 0.463 nan 8.270 nan 0.000 0.473 61 K N -1.637 118.724 120.400 -0.065 0.000 2.444 61 K HA 0.556 4.922 4.320 0.077 0.000 0.252 61 K C -0.522 175.999 176.600 -0.131 0.000 0.993 61 K CA -0.824 55.365 56.287 -0.163 0.000 0.847 61 K CB 1.867 34.183 32.500 -0.308 0.000 1.340 61 K HN -0.062 nan 8.250 nan 0.000 0.446 62 S N -0.151 115.395 115.700 -0.257 0.000 2.748 62 S HA 0.272 4.788 4.470 0.077 0.000 0.299 62 S C 0.605 175.105 174.600 -0.168 0.000 1.119 62 S CA -0.814 57.288 58.200 -0.164 0.000 0.997 62 S CB 0.709 63.725 63.200 -0.307 0.000 1.223 62 S HN 0.658 nan 8.310 nan 0.000 0.541 63 N N 1.952 120.714 118.700 0.102 0.000 2.058 63 N HA -0.138 4.648 4.740 0.077 0.000 0.191 63 N C 1.659 177.272 175.510 0.171 0.000 1.037 63 N CA 1.863 55.062 53.050 0.249 0.000 0.848 63 N CB -1.112 37.557 38.487 0.303 0.000 1.021 63 N HN 0.852 nan 8.380 nan 0.000 0.422 64 H N 0.355 119.455 119.070 0.051 0.000 2.557 64 H HA 0.107 4.709 4.556 0.077 0.000 0.287 64 H C 1.354 176.643 175.328 -0.065 0.000 1.043 64 H CA 0.902 56.951 56.048 0.001 0.000 1.226 64 H CB -0.807 28.948 29.762 -0.011 0.000 1.361 64 H HN 0.106 nan 8.280 nan 0.000 0.592 65 S N 0.350 115.856 115.700 -0.324 0.000 2.428 65 S HA 0.003 4.519 4.470 0.077 0.000 0.230 65 S C 0.379 174.671 174.600 -0.512 0.000 1.014 65 S CA 0.304 58.224 58.200 -0.467 0.000 0.957 65 S CB -0.249 62.534 63.200 -0.694 0.000 0.784 65 S HN 0.215 nan 8.310 nan 0.000 0.499 66 F N 2.386 122.251 119.950 -0.142 0.000 2.410 66 F HA 0.553 5.126 4.527 0.078 0.000 0.349 66 F C -0.124 175.621 175.800 -0.092 0.000 1.117 66 F CA -1.380 56.547 58.000 -0.121 0.000 1.104 66 F CB 0.765 39.677 39.000 -0.146 0.000 1.122 66 F HN -0.035 nan 8.300 nan 0.000 0.483 67 L N 1.938 123.197 121.223 0.060 0.000 2.322 67 L HA 0.926 5.311 4.340 0.077 0.000 0.281 67 L C -1.103 175.755 176.870 -0.020 0.000 1.014 67 L CA -0.992 53.854 54.840 0.011 0.000 0.815 67 L CB 1.558 43.610 42.059 -0.011 0.000 1.247 67 L HN 0.277 nan 8.230 nan 0.000 0.421 68 V N 2.627 122.497 119.914 -0.073 0.000 2.448 68 V HA 0.490 4.656 4.120 0.077 0.000 0.295 68 V C -0.367 175.633 176.094 -0.156 0.000 1.025 68 V CA -0.297 61.919 62.300 -0.140 0.000 0.859 68 V CB 1.473 33.152 31.823 -0.240 0.000 0.988 68 V HN 0.913 nan 8.190 nan 0.000 0.431 69 Q N 2.979 122.701 119.800 -0.129 0.000 2.325 69 Q HA 0.746 5.132 4.340 0.077 0.000 0.270 69 Q C -0.662 175.283 176.000 -0.092 0.000 1.020 69 Q CA -0.466 55.279 55.803 -0.097 0.000 0.785 69 Q CB 1.865 30.574 28.738 -0.049 0.000 1.259 69 Q HN 0.940 nan 8.270 nan 0.000 0.452 70 A N 3.682 126.446 122.820 -0.093 0.000 2.316 70 A HA 0.732 5.098 4.320 0.077 0.000 0.324 70 A C 0.651 178.255 177.584 0.033 0.000 1.375 70 A CA 0.295 52.326 52.037 -0.010 0.000 0.882 70 A CB 0.072 19.065 19.000 -0.011 0.000 1.152 70 A HN 1.101 nan 8.150 nan 0.000 0.512 71 G N 2.132 110.957 108.800 0.042 0.000 2.583 71 G HA2 -0.347 3.659 3.960 0.077 0.000 0.292 71 G HA3 -0.347 3.659 3.960 0.077 0.000 0.292 71 G C 0.612 175.526 174.900 0.024 0.000 1.203 71 G CA 0.453 45.578 45.100 0.042 0.000 0.987 71 G HN 0.965 nan 8.290 nan 0.000 0.554 72 N N 0.497 119.212 118.700 0.024 0.000 2.758 72 N HA 0.388 5.174 4.740 0.077 0.000 0.293 72 N C -0.731 174.783 175.510 0.007 0.000 1.273 72 N CA 0.006 53.064 53.050 0.013 0.000 1.022 72 N CB 0.049 38.546 38.487 0.016 0.000 1.334 72 N HN 0.351 nan 8.380 nan 0.000 0.519 73 V N 2.143 122.055 119.914 -0.003 0.000 2.447 73 V HA 0.186 4.352 4.120 0.077 0.000 0.292 73 V C -0.407 175.654 176.094 -0.056 0.000 1.021 73 V CA -0.943 61.348 62.300 -0.015 0.000 0.850 73 V CB 1.667 33.496 31.823 0.011 0.000 1.005 73 V HN 0.246 nan 8.190 nan 0.000 0.426 74 Q N 4.420 124.188 119.800 -0.053 0.000 2.271 74 Q HA 0.326 4.712 4.340 0.077 0.000 0.273 74 Q C -0.481 175.451 176.000 -0.113 0.000 1.051 74 Q CA 0.221 55.978 55.803 -0.076 0.000 0.901 74 Q CB 1.087 29.796 28.738 -0.048 0.000 1.174 74 Q HN 0.596 nan 8.270 nan 0.000 0.385 75 L N 3.418 124.530 121.223 -0.183 0.000 2.281 75 L HA 0.310 4.696 4.340 0.077 0.000 0.285 75 L C 0.838 177.626 176.870 -0.137 0.000 1.074 75 L CA -0.317 54.388 54.840 -0.225 0.000 0.817 75 L CB 0.604 42.393 42.059 -0.449 0.000 1.168 75 L HN 0.277 nan 8.230 nan 0.000 0.434 76 R N 2.337 122.784 120.500 -0.088 0.000 2.370 76 R HA 0.219 4.605 4.340 0.077 0.000 0.309 76 R C -0.658 175.613 176.300 -0.048 0.000 1.059 76 R CA -0.415 55.658 56.100 -0.045 0.000 0.981 76 R CB 0.826 31.114 30.300 -0.021 0.000 0.972 76 R HN 0.360 nan 8.270 nan 0.000 0.437 77 V N 6.304 126.207 119.914 -0.018 0.000 2.508 77 V HA 0.045 4.211 4.120 0.077 0.000 0.281 77 V C 1.367 177.490 176.094 0.049 0.000 1.041 77 V CA 0.292 62.593 62.300 0.001 0.000 1.016 77 V CB 0.875 32.721 31.823 0.038 0.000 0.984 77 V HN 0.764 nan 8.190 nan 0.000 0.478 78 I N 1.438 122.026 120.570 0.031 0.000 4.225 78 I HA 0.716 4.932 4.170 0.077 0.000 0.327 78 I C 0.497 176.634 176.117 0.032 0.000 1.422 78 I CA -0.041 61.284 61.300 0.042 0.000 1.150 78 I CB 0.749 38.760 38.000 0.018 0.000 1.192 78 I HN 0.642 nan 8.210 nan 0.000 0.440 79 G N 1.409 110.224 108.800 0.026 0.000 2.523 79 G HA2 0.574 4.580 3.960 0.077 0.000 0.291 79 G HA3 0.574 4.580 3.960 0.077 0.000 0.291 79 G C -1.709 173.173 174.900 -0.031 0.000 1.450 79 G CA -0.453 44.631 45.100 -0.027 0.000 0.790 79 G HN 0.484 nan 8.290 nan 0.000 0.496 80 H N -2.025 116.987 119.070 -0.096 0.000 3.003 80 H HA 0.839 5.441 4.556 0.076 0.000 0.327 80 H C -0.701 174.551 175.328 -0.126 0.000 1.353 80 H CA -0.430 55.504 56.048 -0.190 0.000 1.142 80 H CB 1.422 31.016 29.762 -0.281 0.000 1.864 80 H HN 1.432 nan 8.280 nan 0.000 0.529 81 S N 1.099 116.765 115.700 -0.056 0.000 2.615 81 S HA 0.493 5.009 4.470 0.077 0.000 0.268 81 S C -1.076 173.507 174.600 -0.029 0.000 1.146 81 S CA -1.090 57.077 58.200 -0.055 0.000 0.818 81 S CB 2.453 65.600 63.200 -0.089 0.000 1.111 81 S HN 0.777 nan 8.310 nan 0.000 0.465 82 M N 1.608 121.201 119.600 -0.010 0.000 2.383 82 M HA 0.512 5.038 4.480 0.077 0.000 0.325 82 M C -1.370 174.916 176.300 -0.024 0.000 1.092 82 M CA -0.282 55.007 55.300 -0.019 0.000 0.961 82 M CB 1.878 34.484 32.600 0.009 0.000 1.672 82 M HN 0.896 nan 8.290 nan 0.000 0.438 83 Q N 4.657 124.436 119.800 -0.034 0.000 2.303 83 Q HA 0.297 4.683 4.340 0.077 0.000 0.267 83 Q C -0.309 175.663 176.000 -0.045 0.000 1.011 83 Q CA -0.552 55.237 55.803 -0.023 0.000 0.740 83 Q CB 1.029 29.770 28.738 0.005 0.000 1.250 83 Q HN 1.028 nan 8.270 nan 0.000 0.458 84 N N 1.643 120.317 118.700 -0.043 0.000 1.104 84 N HA -0.319 4.467 4.740 0.077 0.000 0.137 84 N C 0.309 175.767 175.510 -0.086 0.000 0.520 84 N CA 2.106 55.123 53.050 -0.055 0.000 0.935 84 N CB -1.114 37.336 38.487 -0.062 0.000 1.411 84 N HN 0.738 nan 8.380 nan 0.000 0.508 85 C N 1.895 121.133 119.300 -0.105 0.000 2.454 85 C HA 0.419 4.925 4.460 0.077 0.000 0.321 85 C C 1.165 176.105 174.990 -0.085 0.000 1.299 85 C CA -0.603 58.335 59.018 -0.133 0.000 1.683 85 C CB -2.163 25.502 27.740 -0.126 0.000 1.772 85 C HN 0.354 nan 8.230 nan 0.000 0.596 86 L N -0.988 120.182 121.223 -0.089 0.000 2.333 86 L HA 0.785 5.171 4.340 0.077 0.000 0.263 86 L C -1.208 175.605 176.870 -0.095 0.000 1.014 86 L CA -0.719 54.075 54.840 -0.075 0.000 0.820 86 L CB 1.312 43.335 42.059 -0.060 0.000 1.352 86 L HN -0.034 nan 8.230 nan 0.000 0.421 87 L N 2.083 123.229 121.223 -0.129 0.000 2.352 87 L HA 0.653 5.039 4.340 0.077 0.000 0.269 87 L C -0.154 176.586 176.870 -0.216 0.000 1.034 87 L CA -0.791 53.950 54.840 -0.164 0.000 0.806 87 L CB 1.538 43.452 42.059 -0.242 0.000 1.244 87 L HN 0.643 nan 8.230 nan 0.000 0.447 88 R N 2.532 122.881 120.500 -0.252 0.000 2.500 88 R HA 0.534 4.920 4.340 0.077 0.000 0.299 88 R C -1.587 174.520 176.300 -0.322 0.000 1.038 88 R CA -0.584 55.293 56.100 -0.371 0.000 0.903 88 R CB 1.781 31.910 30.300 -0.284 0.000 1.177 88 R HN 0.497 nan 8.270 nan 0.000 0.455 89 L N 3.146 124.156 121.223 -0.356 0.000 2.298 89 L HA 0.455 4.841 4.340 0.077 0.000 0.284 89 L C 0.138 176.875 176.870 -0.221 0.000 1.013 89 L CA -0.708 53.950 54.840 -0.303 0.000 0.824 89 L CB 1.712 43.538 42.059 -0.390 0.000 1.221 89 L HN 0.314 nan 8.230 nan 0.000 0.418 90 K N 3.147 123.463 120.400 -0.141 0.000 2.322 90 K HA 0.460 4.826 4.320 0.077 0.000 0.283 90 K C -0.530 176.026 176.600 -0.073 0.000 1.042 90 K CA -0.508 55.724 56.287 -0.091 0.000 0.958 90 K CB 1.070 33.536 32.500 -0.056 0.000 0.984 90 K HN 0.460 nan 8.250 nan 0.000 0.473 91 V N 0.852 120.732 119.914 -0.057 0.000 2.881 91 V HA 0.250 4.416 4.120 0.077 0.000 0.316 91 V C 0.613 176.706 176.094 -0.001 0.000 1.070 91 V CA -0.722 61.534 62.300 -0.074 0.000 0.976 91 V CB 1.647 33.352 31.823 -0.197 0.000 1.038 91 V HN 0.931 nan 8.190 nan 0.000 0.446 92 D N 0.305 120.701 120.400 -0.007 0.000 2.403 92 D HA -0.037 4.649 4.640 0.077 0.000 0.227 92 D C 0.556 176.898 176.300 0.070 0.000 0.995 92 D CA 0.711 54.726 54.000 0.025 0.000 0.928 92 D CB -0.255 40.552 40.800 0.011 0.000 0.887 92 D HN 0.620 nan 8.370 nan 0.000 0.529 93 T N -0.212 114.417 114.554 0.124 0.000 2.841 93 T HA 0.314 4.710 4.350 0.077 0.000 0.285 93 T C -0.822 174.128 174.700 0.417 0.000 0.991 93 T CA -0.746 61.499 62.100 0.242 0.000 0.966 93 T CB 1.842 70.882 68.868 0.288 0.000 0.962 93 T HN -0.009 nan 8.240 nan 0.000 0.438 94 S N 3.316 119.162 115.700 0.244 0.000 2.510 94 S HA 0.122 4.638 4.470 0.077 0.000 0.279 94 S C 0.447 174.992 174.600 -0.093 0.000 1.284 94 S CA -0.631 57.655 58.200 0.143 0.000 1.059 94 S CB -0.065 63.162 63.200 0.046 0.000 0.901 94 S HN 0.634 nan 8.310 nan 0.000 0.491 95 N N 5.238 123.517 118.700 -0.702 0.000 2.447 95 N HA 0.136 4.922 4.740 0.077 0.000 0.263 95 N C -1.930 173.210 175.510 -0.617 0.000 1.226 95 N CA -1.632 50.550 53.050 -1.446 0.000 0.906 95 N CB 1.166 38.463 38.487 -1.984 0.000 1.060 95 N HN 0.376 nan 8.380 nan 0.000 0.468 96 P HA 0.123 nan 4.420 nan 0.000 0.255 96 P C -0.217 176.970 177.300 -0.188 0.000 1.248 96 P CA 0.727 63.703 63.100 -0.207 0.000 0.807 96 P CB 0.252 31.888 31.700 -0.107 0.000 1.150 97 K N -0.706 119.540 120.400 -0.257 0.000 2.440 97 K HA 0.170 4.536 4.320 0.077 0.000 0.206 97 K C -0.031 176.467 176.600 -0.170 0.000 1.025 97 K CA -0.039 56.147 56.287 -0.168 0.000 1.135 97 K CB 0.011 32.430 32.500 -0.135 0.000 0.856 97 K HN -0.032 nan 8.250 nan 0.000 0.502 98 T N 4.679 119.103 114.554 -0.216 0.000 2.822 98 T HA 0.019 4.415 4.350 0.077 0.000 0.288 98 T C -1.825 172.860 174.700 -0.026 0.000 0.991 98 T CA -0.728 61.284 62.100 -0.146 0.000 1.176 98 T CB 0.083 68.884 68.868 -0.111 0.000 0.951 98 T HN 0.169 nan 8.240 nan 0.000 0.526 99 P HA 0.262 nan 4.420 nan 0.000 0.278 99 P C -0.138 177.252 177.300 0.151 0.000 1.266 99 P CA -0.890 62.240 63.100 0.050 0.000 0.807 99 P CB 0.830 32.544 31.700 0.025 0.000 1.094 100 K N 0.912 121.359 120.400 0.078 0.000 2.489 100 K HA 0.081 4.447 4.320 0.077 0.000 0.278 100 K C -0.643 176.022 176.600 0.108 0.000 1.000 100 K CA 0.336 56.648 56.287 0.042 0.000 1.012 100 K CB -0.193 32.300 32.500 -0.012 0.000 0.903 100 K HN 0.580 nan 8.250 nan 0.000 0.485 101 Y N -0.409 119.844 120.300 -0.078 0.000 2.689 101 Y HA 0.567 5.161 4.550 0.074 0.000 0.333 101 Y C -1.607 174.214 175.900 -0.131 0.000 1.208 101 Y CA -1.343 56.704 58.100 -0.088 0.000 1.055 101 Y CB 1.323 39.806 38.460 0.038 0.000 1.304 101 Y HN 0.443 nan 8.280 nan 0.000 0.455 102 K N 1.009 121.424 120.400 0.024 0.000 2.556 102 K HA 0.538 4.904 4.320 0.077 0.000 0.274 102 K C -2.126 174.589 176.600 0.192 0.000 0.966 102 K CA -0.775 55.457 56.287 -0.092 0.000 0.865 102 K CB 2.762 35.230 32.500 -0.053 0.000 1.444 102 K HN 0.670 nan 8.250 nan 0.000 0.433 103 F N 1.869 121.890 119.950 0.118 0.000 2.458 103 F HA 0.488 5.057 4.527 0.070 0.000 0.336 103 F C 0.109 175.933 175.800 0.040 0.000 1.114 103 F CA -1.251 56.808 58.000 0.098 0.000 0.987 103 F CB 1.892 40.917 39.000 0.042 0.000 1.130 103 F HN 0.107 nan 8.300 nan 0.000 0.458 104 V N 1.223 121.280 119.914 0.237 0.000 2.789 104 V HA 0.597 4.763 4.120 0.077 0.000 0.311 104 V C -0.850 175.316 176.094 0.120 0.000 1.073 104 V CA -1.176 61.201 62.300 0.128 0.000 0.921 104 V CB 1.895 33.761 31.823 0.072 0.000 1.009 104 V HN 0.868 nan 8.190 nan 0.000 0.426 105 R N 3.881 124.449 120.500 0.113 0.000 2.196 105 R HA 0.582 4.968 4.340 0.077 0.000 0.340 105 R C -0.527 175.890 176.300 0.196 0.000 1.043 105 R CA -0.489 55.716 56.100 0.174 0.000 0.883 105 R CB 0.797 31.161 30.300 0.107 0.000 1.078 105 R HN 0.922 nan 8.270 nan 0.000 0.462 106 I N 2.684 123.391 120.570 0.229 0.000 2.970 106 I HA 0.174 4.390 4.170 0.077 0.000 0.310 106 I C -0.132 176.066 176.117 0.135 0.000 1.010 106 I CA -0.490 60.871 61.300 0.102 0.000 1.228 106 I CB 1.690 39.677 38.000 -0.022 0.000 1.433 106 I HN 0.619 nan 8.210 nan 0.000 0.573 107 Q N 3.616 123.474 119.800 0.096 0.000 2.301 107 Q HA 0.458 4.844 4.340 0.077 0.000 0.267 107 Q C -2.330 173.728 176.000 0.097 0.000 1.035 107 Q CA -1.914 53.965 55.803 0.126 0.000 0.856 107 Q CB 1.372 30.180 28.738 0.115 0.000 1.337 107 Q HN 0.300 nan 8.270 nan 0.000 0.450 108 P HA -0.009 nan 4.420 nan 0.000 0.267 108 P C 0.733 178.056 177.300 0.037 0.000 1.201 108 P CA 1.275 64.404 63.100 0.048 0.000 0.775 108 P CB 0.390 32.093 31.700 0.006 0.000 0.854 109 G N 0.519 109.322 108.800 0.005 0.000 2.336 109 G HA2 -0.242 3.764 3.960 0.077 0.000 0.233 109 G HA3 -0.242 3.764 3.960 0.077 0.000 0.233 109 G C 0.190 175.107 174.900 0.027 0.000 1.053 109 G CA -0.155 44.948 45.100 0.004 0.000 0.625 109 G HN 0.601 nan 8.290 nan 0.000 0.511 110 Q N 1.025 120.859 119.800 0.057 0.000 2.318 110 Q HA 0.557 4.943 4.340 0.077 0.000 0.222 110 Q C 0.530 176.574 176.000 0.074 0.000 1.003 110 Q CA 0.459 56.311 55.803 0.080 0.000 0.936 110 Q CB 0.993 29.780 28.738 0.081 0.000 1.204 110 Q HN 0.569 nan 8.270 nan 0.000 0.524 111 T N -1.641 112.956 114.554 0.071 0.000 2.940 111 T HA 0.809 5.205 4.350 0.077 0.000 0.288 111 T C -0.634 174.117 174.700 0.085 0.000 1.045 111 T CA -0.766 61.299 62.100 -0.058 0.000 1.018 111 T CB 0.924 69.720 68.868 -0.120 0.000 1.151 111 T HN 0.556 nan 8.240 nan 0.000 0.529 112 F N -2.294 117.577 119.950 -0.131 0.000 2.773 112 F HA 0.758 5.330 4.527 0.075 0.000 0.314 112 F C -1.046 174.596 175.800 -0.264 0.000 1.160 112 F CA -1.274 56.632 58.000 -0.156 0.000 0.920 112 F CB 0.875 39.787 39.000 -0.147 0.000 1.323 112 F HN 0.597 nan 8.300 nan 0.000 0.457 113 S N 0.744 116.285 115.700 -0.265 0.000 2.565 113 S HA 0.813 5.329 4.470 0.077 0.000 0.290 113 S C -0.976 173.337 174.600 -0.478 0.000 1.150 113 S CA -0.722 57.174 58.200 -0.508 0.000 1.058 113 S CB 1.884 64.670 63.200 -0.689 0.000 1.032 113 S HN 0.562 nan 8.310 nan 0.000 0.510 114 V N 3.100 122.735 119.914 -0.465 0.000 2.540 114 V HA 0.421 4.587 4.120 0.077 0.000 0.302 114 V C -0.803 175.172 176.094 -0.199 0.000 1.035 114 V CA -0.756 61.382 62.300 -0.271 0.000 0.873 114 V CB 1.593 33.052 31.823 -0.607 0.000 0.992 114 V HN 0.704 nan 8.190 nan 0.000 0.428 115 L N 5.227 126.572 121.223 0.202 0.000 2.255 115 L HA 0.788 5.174 4.340 0.077 0.000 0.289 115 L C 0.504 177.455 176.870 0.135 0.000 1.046 115 L CA 0.063 55.019 54.840 0.192 0.000 0.816 115 L CB 0.748 42.987 42.059 0.300 0.000 1.197 115 L HN 0.771 nan 8.230 nan 0.000 0.427 116 A N 4.879 127.771 122.820 0.121 0.000 2.363 116 A HA 0.608 4.974 4.320 0.077 0.000 0.270 116 A C -0.442 177.207 177.584 0.108 0.000 1.121 116 A CA -0.315 51.826 52.037 0.173 0.000 0.800 116 A CB 0.133 19.306 19.000 0.288 0.000 1.052 116 A HN 0.817 nan 8.150 nan 0.000 0.493 117 C N 0.926 120.162 119.300 -0.107 0.000 2.712 117 C HA 0.703 5.209 4.460 0.077 0.000 0.308 117 C C -1.161 173.480 174.990 -0.581 0.000 1.201 117 C CA -0.629 58.317 59.018 -0.120 0.000 1.554 117 C CB 0.885 28.597 27.740 -0.046 0.000 2.117 117 C HN 0.793 nan 8.230 nan 0.000 0.480 118 Y N 1.656 122.011 120.300 0.092 0.000 2.350 118 Y HA 0.378 4.975 4.550 0.078 0.000 0.338 118 Y C 0.862 176.795 175.900 0.056 0.000 0.961 118 Y CA -0.485 57.662 58.100 0.077 0.000 1.100 118 Y CB 0.840 39.346 38.460 0.076 0.000 1.179 118 Y HN 0.791 nan 8.280 nan 0.000 0.454 119 N N 2.344 121.114 118.700 0.118 0.000 2.721 119 N HA -0.236 4.550 4.740 0.077 0.000 0.249 119 N C 1.035 176.577 175.510 0.054 0.000 1.072 119 N CA 1.308 54.406 53.050 0.080 0.000 0.710 119 N CB -0.991 37.555 38.487 0.098 0.000 0.993 119 N HN 1.244 nan 8.380 nan 0.000 0.547 120 G N -0.909 107.909 108.800 0.030 0.000 2.205 120 G HA2 -0.327 3.679 3.960 0.077 0.000 0.261 120 G HA3 -0.327 3.679 3.960 0.077 0.000 0.261 120 G C 0.005 174.935 174.900 0.050 0.000 0.980 120 G CA 0.798 45.913 45.100 0.026 0.000 0.632 120 G HN 1.324 nan 8.290 nan 0.000 0.533 121 S N 0.881 116.628 115.700 0.079 0.000 2.474 121 S HA 0.702 5.218 4.470 0.077 0.000 0.321 121 S C -2.228 172.444 174.600 0.120 0.000 1.080 121 S CA -1.314 56.942 58.200 0.093 0.000 1.106 121 S CB 2.583 65.840 63.200 0.094 0.000 0.984 121 S HN 0.057 nan 8.310 nan 0.000 0.464 122 P HA 0.066 nan 4.420 nan 0.000 0.264 122 P C 0.389 177.779 177.300 0.151 0.000 1.183 122 P CA 0.109 63.279 63.100 0.116 0.000 0.763 122 P CB 0.858 32.615 31.700 0.094 0.000 0.807 123 S N 1.722 117.540 115.700 0.197 0.000 2.628 123 S HA 0.454 4.970 4.470 0.077 0.000 0.246 123 S C 0.533 175.233 174.600 0.167 0.000 1.062 123 S CA 0.350 58.667 58.200 0.194 0.000 1.028 123 S CB 0.169 63.526 63.200 0.261 0.000 0.985 123 S HN 0.568 nan 8.310 nan 0.000 0.551 124 G N 0.208 109.115 108.800 0.178 0.000 2.523 124 G HA2 0.535 4.541 3.960 0.077 0.000 0.291 124 G HA3 0.535 4.541 3.960 0.077 0.000 0.291 124 G C -2.125 172.869 174.900 0.156 0.000 1.450 124 G CA -0.052 45.142 45.100 0.156 0.000 0.790 124 G HN 0.819 nan 8.290 nan 0.000 0.496 125 V N 0.437 120.432 119.914 0.135 0.000 2.876 125 V HA 0.974 5.140 4.120 0.077 0.000 0.312 125 V C -1.528 174.612 176.094 0.076 0.000 1.085 125 V CA -0.813 61.524 62.300 0.062 0.000 0.945 125 V CB 1.786 33.668 31.823 0.099 0.000 1.017 125 V HN 1.592 nan 8.190 nan 0.000 0.428 126 Y N 2.287 122.541 120.300 -0.077 0.000 2.677 126 Y HA 0.780 5.376 4.550 0.077 0.000 0.334 126 Y C -1.011 174.754 175.900 -0.224 0.000 1.196 126 Y CA -1.183 56.826 58.100 -0.151 0.000 1.059 126 Y CB 1.323 39.677 38.460 -0.177 0.000 1.315 126 Y HN 0.649 nan 8.280 nan 0.000 0.455 127 Q N 0.981 120.730 119.800 -0.085 0.000 2.235 127 Q HA 0.780 5.166 4.340 0.077 0.000 0.256 127 Q C -1.643 174.188 176.000 -0.281 0.000 0.951 127 Q CA -0.211 55.433 55.803 -0.265 0.000 0.890 127 Q CB 1.921 30.496 28.738 -0.272 0.000 1.279 127 Q HN 0.937 nan 8.270 nan 0.000 0.444 128 C N 1.974 120.956 119.300 -0.530 0.000 3.082 128 C HA 0.922 5.428 4.460 0.077 0.000 0.324 128 C C -1.109 173.422 174.990 -0.765 0.000 1.210 128 C CA -0.324 58.327 59.018 -0.611 0.000 1.366 128 C CB 1.493 28.745 27.740 -0.813 0.000 1.756 128 C HN 0.940 nan 8.230 nan 0.000 0.485 129 A N 3.366 125.890 122.820 -0.493 0.000 2.325 129 A HA 0.798 5.164 4.320 0.077 0.000 0.333 129 A C -0.392 177.068 177.584 -0.206 0.000 1.155 129 A CA -0.472 51.364 52.037 -0.334 0.000 0.814 129 A CB 0.845 19.715 19.000 -0.217 0.000 1.206 129 A HN 0.915 nan 8.150 nan 0.000 0.482 130 M N 2.714 122.302 119.600 -0.020 0.000 2.268 130 M HA 0.204 4.730 4.480 0.077 0.000 0.349 130 M C 0.375 176.664 176.300 -0.018 0.000 1.485 130 M CA -0.179 55.144 55.300 0.039 0.000 1.094 130 M CB -0.288 32.339 32.600 0.045 0.000 1.843 130 M HN 0.631 nan 8.290 nan 0.000 0.460 131 R N 5.752 126.245 120.500 -0.011 0.000 2.637 131 R HA 0.269 4.655 4.340 0.077 0.000 0.269 131 R C -1.719 174.527 176.300 -0.092 0.000 1.089 131 R CA -2.052 54.022 56.100 -0.044 0.000 1.177 131 R CB -0.927 29.362 30.300 -0.019 0.000 1.091 131 R HN 0.434 nan 8.270 nan 0.000 0.540 132 P HA -0.099 nan 4.420 nan 0.000 0.222 132 P C 0.396 177.517 177.300 -0.298 0.000 1.147 132 P CA 1.169 64.164 63.100 -0.175 0.000 0.790 132 P CB 0.157 31.800 31.700 -0.094 0.000 0.780 133 N N -1.851 116.767 118.700 -0.138 0.000 2.314 133 N HA -0.084 4.702 4.740 0.077 0.000 0.200 133 N C 0.044 175.637 175.510 0.137 0.000 1.135 133 N CA -0.093 52.936 53.050 -0.035 0.000 0.835 133 N CB -1.200 37.347 38.487 0.099 0.000 0.989 133 N HN 0.200 nan 8.380 nan 0.000 0.478 134 H N -1.713 117.493 119.070 0.226 0.000 3.237 134 H HA -0.152 4.441 4.556 0.062 0.000 0.231 134 H C 0.024 175.619 175.328 0.446 0.000 1.148 134 H CA 1.279 57.527 56.048 0.333 0.000 1.155 134 H CB -2.470 27.520 29.762 0.380 0.000 1.210 134 H HN 0.651 nan 8.280 nan 0.000 0.317 135 T N -1.028 113.767 114.554 0.402 0.000 2.893 135 T HA 0.756 5.152 4.350 0.077 0.000 0.279 135 T C 0.859 175.663 174.700 0.174 0.000 0.991 135 T CA -0.401 61.862 62.100 0.272 0.000 0.950 135 T CB 2.690 71.646 68.868 0.147 0.000 1.223 135 T HN 0.401 nan 8.240 nan 0.000 0.585 136 I N -2.688 117.982 120.570 0.168 0.000 2.802 136 I HA 0.539 4.755 4.170 0.077 0.000 0.298 136 I C -0.957 175.245 176.117 0.140 0.000 1.176 136 I CA -1.387 59.966 61.300 0.089 0.000 1.025 136 I CB 2.447 40.464 38.000 0.029 0.000 1.243 136 I HN 0.499 nan 8.210 nan 0.000 0.424 137 K N 4.454 124.881 120.400 0.046 0.000 2.142 137 K HA 0.397 4.763 4.320 0.077 0.000 0.250 137 K C 0.331 176.973 176.600 0.069 0.000 1.148 137 K CA -0.239 56.083 56.287 0.058 0.000 1.040 137 K CB 0.949 33.424 32.500 -0.042 0.000 1.569 137 K HN 0.888 nan 8.250 nan 0.000 0.361 138 G N 0.439 109.430 108.800 0.320 0.000 2.531 138 G HA2 0.195 4.201 3.960 0.077 0.000 0.281 138 G HA3 0.195 4.201 3.960 0.077 0.000 0.281 138 G C -0.813 173.837 174.900 -0.416 0.000 1.382 138 G CA -0.451 44.548 45.100 -0.169 0.000 1.045 138 G HN 0.318 nan 8.290 nan 0.000 0.533 139 S N -0.816 114.313 115.700 -0.951 0.000 2.789 139 S HA 0.704 5.220 4.470 0.077 0.000 0.286 139 S C -1.509 172.734 174.600 -0.595 0.000 1.153 139 S CA -0.732 57.106 58.200 -0.604 0.000 1.084 139 S CB -0.084 62.727 63.200 -0.648 0.000 1.036 139 S HN 0.353 nan 8.310 nan 0.000 0.484 140 F N 3.896 123.798 119.950 -0.080 0.000 2.596 140 F HA 0.562 5.133 4.527 0.074 0.000 0.311 140 F C -0.240 175.669 175.800 0.182 0.000 1.116 140 F CA -0.870 57.124 58.000 -0.010 0.000 0.957 140 F CB 1.699 40.502 39.000 -0.329 0.000 1.250 140 F HN 0.339 nan 8.300 nan 0.000 0.444 141 L N 0.918 122.462 121.223 0.534 0.000 2.293 141 L HA 0.540 4.926 4.340 0.077 0.000 0.264 141 L C -0.436 176.702 176.870 0.447 0.000 1.029 141 L CA -1.411 53.662 54.840 0.389 0.000 0.897 141 L CB 0.951 43.137 42.059 0.212 0.000 1.497 141 L HN 0.448 nan 8.230 nan 0.000 0.495 142 N N 0.716 119.603 118.700 0.312 0.000 2.468 142 N HA 0.307 5.093 4.740 0.077 0.000 0.265 142 N C 0.627 176.338 175.510 0.334 0.000 1.199 142 N CA 1.176 54.380 53.050 0.256 0.000 0.928 142 N CB 1.048 39.633 38.487 0.163 0.000 1.059 142 N HN 0.832 nan 8.380 nan 0.000 0.467 143 G N 0.457 109.410 108.800 0.256 0.000 2.201 143 G HA2 -0.286 3.720 3.960 0.077 0.000 0.212 143 G HA3 -0.286 3.720 3.960 0.077 0.000 0.212 143 G C 0.695 175.610 174.900 0.025 0.000 0.994 143 G CA 0.357 45.589 45.100 0.221 0.000 0.644 143 G HN 0.621 nan 8.290 nan 0.000 0.508 144 S N -0.677 115.019 115.700 -0.008 0.000 2.593 144 S HA 0.355 4.871 4.470 0.077 0.000 0.217 144 S C 1.176 175.727 174.600 -0.082 0.000 0.966 144 S CA 0.437 58.480 58.200 -0.262 0.000 0.914 144 S CB -0.282 62.865 63.200 -0.089 0.000 0.776 144 S HN 0.721 nan 8.310 nan 0.000 0.523 145 C N 1.991 121.265 119.300 -0.043 0.000 2.679 145 C HA 0.566 5.072 4.460 0.077 0.000 0.417 145 C C 2.051 176.917 174.990 -0.206 0.000 1.302 145 C CA 0.676 59.607 59.018 -0.146 0.000 1.973 145 C CB -0.427 27.248 27.740 -0.108 0.000 2.715 145 C HN 0.884 nan 8.230 nan 0.000 0.628 146 G N 2.285 110.896 108.800 -0.314 0.000 2.284 146 G HA2 -0.272 3.734 3.960 0.077 0.000 0.261 146 G HA3 -0.272 3.734 3.960 0.077 0.000 0.261 146 G C 0.370 175.178 174.900 -0.153 0.000 0.997 146 G CA 0.412 45.349 45.100 -0.272 0.000 0.621 146 G HN 0.879 nan 8.290 nan 0.000 0.534 147 S N 0.377 116.031 115.700 -0.077 0.000 2.715 147 S HA 0.315 4.831 4.470 0.077 0.000 0.318 147 S C 0.839 175.505 174.600 0.109 0.000 1.242 147 S CA 0.480 58.708 58.200 0.048 0.000 1.044 147 S CB 1.052 64.345 63.200 0.155 0.000 0.760 147 S HN 1.691 nan 8.310 nan 0.000 0.501 148 V N 1.074 121.095 119.914 0.178 0.000 3.093 148 V HA 1.029 5.195 4.120 0.077 0.000 0.320 148 V C 0.502 176.898 176.094 0.503 0.000 1.093 148 V CA -0.740 61.718 62.300 0.264 0.000 1.016 148 V CB 1.572 33.525 31.823 0.217 0.000 1.096 148 V HN 0.829 nan 8.190 nan 0.000 0.452 149 G N 1.102 110.221 108.800 0.532 0.000 2.452 149 G HA2 0.833 4.839 3.960 0.077 0.000 0.324 149 G HA3 0.833 4.839 3.960 0.077 0.000 0.324 149 G C -1.293 173.878 174.900 0.450 0.000 1.214 149 G CA -0.649 44.750 45.100 0.498 0.000 0.947 149 G HN 1.448 nan 8.290 nan 0.000 0.478 150 F N -0.595 119.465 119.950 0.183 0.000 2.693 150 F HA 0.627 5.199 4.527 0.075 0.000 0.309 150 F C -0.950 174.811 175.800 -0.065 0.000 1.129 150 F CA -1.532 56.442 58.000 -0.044 0.000 0.948 150 F CB 1.320 40.187 39.000 -0.222 0.000 1.315 150 F HN 0.340 nan 8.300 nan 0.000 0.447 151 N N 0.853 119.470 118.700 -0.137 0.000 2.453 151 N HA 0.688 5.474 4.740 0.077 0.000 0.290 151 N C -1.592 173.519 175.510 -0.665 0.000 1.250 151 N CA -0.622 52.116 53.050 -0.519 0.000 0.815 151 N CB 2.746 41.057 38.487 -0.294 0.000 1.381 151 N HN 0.621 nan 8.380 nan 0.000 0.510 152 I N 0.985 120.793 120.570 -1.270 0.000 2.478 152 I HA 0.167 4.383 4.170 0.077 0.000 0.287 152 I C -0.949 174.849 176.117 -0.532 0.000 1.042 152 I CA -0.725 60.157 61.300 -0.697 0.000 1.067 152 I CB 2.127 39.840 38.000 -0.479 0.000 1.233 152 I HN 0.417 nan 8.210 nan 0.000 0.431 153 D N 7.036 127.233 120.400 -0.337 0.000 2.425 153 D HA 0.292 4.978 4.640 0.077 0.000 0.240 153 D C 0.010 176.137 176.300 -0.288 0.000 1.080 153 D CA -0.076 53.697 54.000 -0.378 0.000 0.836 153 D CB 1.489 42.055 40.800 -0.390 0.000 1.125 153 D HN 0.441 nan 8.370 nan 0.000 0.525 154 Y N 2.160 122.455 120.300 -0.008 0.000 2.865 154 Y HA -0.385 4.213 4.550 0.080 0.000 0.468 154 Y C 1.609 177.503 175.900 -0.010 0.000 1.177 154 Y CA 1.522 59.621 58.100 -0.000 0.000 2.596 154 Y CB -1.511 36.943 38.460 -0.009 0.000 1.207 154 Y HN 0.651 nan 8.280 nan 0.000 0.627 155 D N -0.330 120.190 120.400 0.200 0.000 2.398 155 D HA 0.163 4.849 4.640 0.077 0.000 0.210 155 D C 0.497 176.809 176.300 0.021 0.000 1.094 155 D CA 0.614 54.661 54.000 0.079 0.000 0.839 155 D CB -0.692 40.144 40.800 0.060 0.000 0.963 155 D HN 0.378 nan 8.370 nan 0.000 0.506 156 C N 1.758 121.064 119.300 0.010 0.000 2.482 156 C HA 0.455 4.961 4.460 0.077 0.000 0.378 156 C C 0.222 175.142 174.990 -0.117 0.000 1.284 156 C CA -0.435 58.557 59.018 -0.042 0.000 1.826 156 C CB -0.414 27.302 27.740 -0.040 0.000 2.473 156 C HN 0.087 nan 8.230 nan 0.000 0.562 157 V N 7.310 127.145 119.914 -0.130 0.000 2.406 157 V HA 0.286 4.452 4.120 0.077 0.000 0.272 157 V C 0.500 176.398 176.094 -0.327 0.000 1.043 157 V CA 0.258 62.377 62.300 -0.300 0.000 0.915 157 V CB 1.568 33.086 31.823 -0.508 0.000 0.988 157 V HN 0.964 nan 8.190 nan 0.000 0.466 158 S N 5.814 121.334 115.700 -0.300 0.000 2.466 158 S HA 0.519 5.035 4.470 0.077 0.000 0.313 158 S C -0.370 174.151 174.600 -0.131 0.000 1.078 158 S CA -0.376 57.740 58.200 -0.140 0.000 1.115 158 S CB -0.154 62.981 63.200 -0.109 0.000 1.006 158 S HN 0.446 nan 8.310 nan 0.000 0.487 159 F N 2.065 122.138 119.950 0.206 0.000 2.495 159 F HA 0.164 4.734 4.527 0.073 0.000 0.365 159 F C 1.593 177.438 175.800 0.074 0.000 1.090 159 F CA -0.728 57.374 58.000 0.170 0.000 1.235 159 F CB 0.404 39.516 39.000 0.186 0.000 1.119 159 F HN 0.687 nan 8.300 nan 0.000 0.562 160 C N 1.750 121.141 119.300 0.151 0.000 3.785 160 C HA 0.419 4.925 4.460 0.077 0.000 0.312 160 C C -0.582 174.433 174.990 0.043 0.000 1.566 160 C CA -0.745 58.293 59.018 0.034 0.000 1.837 160 C CB -1.305 26.379 27.740 -0.093 0.000 2.826 160 C HN 0.689 nan 8.230 nan 0.000 0.667 161 Y N 1.627 121.847 120.300 -0.133 0.000 2.441 161 Y HA 0.678 5.271 4.550 0.071 0.000 0.334 161 Y C -1.006 174.885 175.900 -0.015 0.000 1.061 161 Y CA -1.118 56.933 58.100 -0.083 0.000 1.032 161 Y CB 1.437 39.689 38.460 -0.347 0.000 1.266 161 Y HN 0.333 nan 8.280 nan 0.000 0.441 162 M N 5.937 125.203 119.600 -0.556 0.000 2.393 162 M HA 0.381 4.907 4.480 0.077 0.000 0.316 162 M C -1.745 174.081 176.300 -0.790 0.000 1.087 162 M CA -0.842 54.152 55.300 -0.510 0.000 0.937 162 M CB 1.238 33.603 32.600 -0.392 0.000 1.668 162 M HN 0.956 nan 8.290 nan 0.000 0.438 163 H N 2.930 121.611 119.070 -0.650 0.000 2.646 163 H HA 0.311 4.912 4.556 0.075 0.000 0.325 163 H C -0.316 174.754 175.328 -0.430 0.000 1.075 163 H CA 0.845 56.573 56.048 -0.534 0.000 1.421 163 H CB 0.581 30.042 29.762 -0.503 0.000 1.461 163 H HN 0.714 nan 8.280 nan 0.000 0.525 164 H N 4.030 122.643 119.070 -0.761 0.000 2.573 164 H HA 0.158 4.760 4.556 0.077 0.000 0.236 164 H C 0.200 175.323 175.328 -0.342 0.000 0.907 164 H CA 0.619 56.462 56.048 -0.341 0.000 1.058 164 H CB 0.834 30.550 29.762 -0.075 0.000 1.417 164 H HN 0.621 nan 8.280 nan 0.000 0.425 165 M N -0.053 119.386 119.600 -0.268 0.000 2.732 165 M HA 0.405 4.931 4.480 0.077 0.000 0.272 165 M C -1.803 174.583 176.300 0.143 0.000 1.203 165 M CA -0.784 54.477 55.300 -0.065 0.000 0.841 165 M CB 3.538 36.166 32.600 0.046 0.000 1.685 165 M HN -0.086 nan 8.290 nan 0.000 0.492 166 E N 1.381 121.682 120.200 0.168 0.000 2.191 166 E HA 0.744 5.140 4.350 0.077 0.000 0.274 166 E C -1.816 174.789 176.600 0.008 0.000 0.948 166 E CA -0.713 55.791 56.400 0.174 0.000 0.802 166 E CB 1.914 31.748 29.700 0.224 0.000 1.137 166 E HN 0.713 nan 8.360 nan 0.000 0.397 167 L N 4.517 125.689 121.223 -0.086 0.000 2.376 167 L HA 0.382 4.768 4.340 0.077 0.000 0.267 167 L C -1.724 175.109 176.870 -0.061 0.000 1.035 167 L CA -2.161 52.620 54.840 -0.098 0.000 0.800 167 L CB 1.118 43.073 42.059 -0.174 0.000 1.290 167 L HN 0.568 nan 8.230 nan 0.000 0.462 168 P HA -0.141 nan 4.420 nan 0.000 0.216 168 P C 1.062 178.350 177.300 -0.021 0.000 1.150 168 P CA 1.257 64.348 63.100 -0.015 0.000 0.837 168 P CB 0.050 31.750 31.700 -0.000 0.000 0.786 169 T N -5.492 109.043 114.554 -0.032 0.000 3.148 169 T HA 0.319 4.715 4.350 0.077 0.000 0.253 169 T C 1.447 176.113 174.700 -0.056 0.000 1.134 169 T CA 0.461 62.542 62.100 -0.032 0.000 1.051 169 T CB -0.610 68.242 68.868 -0.027 0.000 0.959 169 T HN 0.242 nan 8.240 nan 0.000 0.525 170 G N 0.771 109.518 108.800 -0.088 0.000 2.159 170 G HA2 -0.181 3.825 3.960 0.077 0.000 0.227 170 G HA3 -0.181 3.825 3.960 0.077 0.000 0.227 170 G C 0.086 174.802 174.900 -0.307 0.000 0.986 170 G CA -0.072 44.954 45.100 -0.124 0.000 0.651 170 G HN 1.250 nan 8.290 nan 0.000 0.523 171 V N -2.600 117.125 119.914 -0.316 0.000 3.211 171 V HA 0.957 5.123 4.120 0.077 0.000 0.319 171 V C 0.126 175.928 176.094 -0.487 0.000 1.096 171 V CA -1.305 60.769 62.300 -0.377 0.000 1.029 171 V CB 1.499 33.245 31.823 -0.128 0.000 1.137 171 V HN 0.321 nan 8.190 nan 0.000 0.453 172 H N 0.150 119.330 119.070 0.183 0.000 2.622 172 H HA 0.903 5.504 4.556 0.075 0.000 0.363 172 H C -0.154 175.355 175.328 0.301 0.000 1.151 172 H CA 0.180 56.428 56.048 0.333 0.000 1.184 172 H CB 1.971 32.052 29.762 0.532 0.000 1.643 172 H HN 1.194 nan 8.280 nan 0.000 0.531 173 A N 1.417 124.507 122.820 0.450 0.000 2.515 173 A HA 0.846 5.212 4.320 0.077 0.000 0.298 173 A C -0.362 177.527 177.584 0.509 0.000 1.059 173 A CA 0.034 52.311 52.037 0.399 0.000 0.698 173 A CB 1.685 20.678 19.000 -0.012 0.000 1.289 173 A HN 0.910 nan 8.150 nan 0.000 0.404 174 G N -0.623 108.433 108.800 0.427 0.000 2.500 174 G HA2 0.766 4.772 3.960 0.077 0.000 0.299 174 G HA3 0.766 4.772 3.960 0.077 0.000 0.299 174 G C -0.472 174.166 174.900 -0.436 0.000 1.242 174 G CA 0.523 45.494 45.100 -0.215 0.000 0.859 174 G HN 1.790 nan 8.290 nan 0.000 0.481 175 T N -1.911 112.291 114.554 -0.586 0.000 2.864 175 T HA 0.681 5.077 4.350 0.077 0.000 0.289 175 T C -0.482 173.973 174.700 -0.409 0.000 1.082 175 T CA 0.148 61.866 62.100 -0.637 0.000 1.009 175 T CB 1.889 70.309 68.868 -0.747 0.000 1.234 175 T HN 0.832 nan 8.240 nan 0.000 0.526 176 D N 0.146 120.229 120.400 -0.529 0.000 2.469 176 D HA 0.264 4.950 4.640 0.077 0.000 0.278 176 D C 0.723 176.796 176.300 -0.378 0.000 1.231 176 D CA -0.895 52.916 54.000 -0.316 0.000 1.075 176 D CB 0.160 40.792 40.800 -0.279 0.000 1.121 176 D HN 0.280 nan 8.370 nan 0.000 0.571 177 L N -0.393 120.539 121.223 -0.485 0.000 2.700 177 L HA 0.189 4.575 4.340 0.077 0.000 0.234 177 L C 0.972 177.409 176.870 -0.721 0.000 1.156 177 L CA 0.623 54.959 54.840 -0.840 0.000 0.946 177 L CB -0.952 40.113 42.059 -1.656 0.000 1.216 177 L HN 0.505 nan 8.230 nan 0.000 0.493 178 E N -0.567 119.406 120.200 -0.379 0.000 2.476 178 E HA 0.192 4.587 4.350 0.077 0.000 0.199 178 E C 1.258 177.760 176.600 -0.163 0.000 1.021 178 E CA 0.552 56.842 56.400 -0.183 0.000 0.907 178 E CB 0.701 30.348 29.700 -0.089 0.000 0.974 178 E HN 0.441 nan 8.360 nan 0.000 0.489 179 G N 2.170 110.831 108.800 -0.231 0.000 2.163 179 G HA2 -0.242 3.764 3.960 0.077 0.000 0.213 179 G HA3 -0.242 3.764 3.960 0.077 0.000 0.213 179 G C 0.094 174.855 174.900 -0.231 0.000 0.991 179 G CA -0.282 44.691 45.100 -0.212 0.000 0.653 179 G HN 0.065 nan 8.290 nan 0.000 0.518 180 K N 0.269 120.520 120.400 -0.249 0.000 2.248 180 K HA 0.580 4.946 4.320 0.077 0.000 0.281 180 K C 0.148 176.558 176.600 -0.317 0.000 1.054 180 K CA -0.746 55.414 56.287 -0.211 0.000 0.903 180 K CB 0.513 32.905 32.500 -0.180 0.000 1.077 180 K HN 0.070 nan 8.250 nan 0.000 0.474 181 F N 2.101 121.882 119.950 -0.283 0.000 2.539 181 F HA -0.010 4.560 4.527 0.073 0.000 0.340 181 F C 0.385 176.021 175.800 -0.274 0.000 1.185 181 F CA 0.498 58.360 58.000 -0.229 0.000 1.333 181 F CB 0.361 39.303 39.000 -0.095 0.000 1.152 181 F HN 0.395 nan 8.300 nan 0.000 0.602 182 Y N 1.634 122.075 120.300 0.235 0.000 2.350 182 Y HA 0.496 5.078 4.550 0.053 0.000 0.340 182 Y C 0.691 176.738 175.900 0.245 0.000 1.006 182 Y CA -0.007 58.208 58.100 0.192 0.000 1.166 182 Y CB 0.784 39.435 38.460 0.319 0.000 1.168 182 Y HN 0.786 nan 8.280 nan 0.000 0.502 183 G N 4.304 113.068 108.800 -0.061 0.000 2.592 183 G HA2 -0.157 3.849 3.960 0.077 0.000 0.684 183 G HA3 -0.157 3.849 3.960 0.077 0.000 0.684 183 G C -2.223 172.423 174.900 -0.424 0.000 1.291 183 G CA -0.757 44.148 45.100 -0.325 0.000 0.891 183 G HN 0.451 nan 8.290 nan 0.000 0.544 184 P HA 0.188 nan 4.420 nan 0.000 0.242 184 P C 0.433 177.389 177.300 -0.574 0.000 1.197 184 P CA 0.255 63.020 63.100 -0.558 0.000 0.765 184 P CB -0.139 31.280 31.700 -0.469 0.000 0.936 185 F N 1.401 121.263 119.950 -0.147 0.000 2.496 185 F HA 0.192 4.764 4.527 0.075 0.000 0.344 185 F C 1.375 176.667 175.800 -0.848 0.000 1.155 185 F CA -0.717 57.060 58.000 -0.372 0.000 1.302 185 F CB -0.055 38.813 39.000 -0.219 0.000 1.159 185 F HN -0.219 nan 8.300 nan 0.000 0.595 186 V N -1.464 118.106 119.914 -0.572 0.000 3.040 186 V HA 0.559 4.725 4.120 0.077 0.000 0.312 186 V C -1.004 174.838 176.094 -0.421 0.000 1.115 186 V CA -1.211 60.747 62.300 -0.570 0.000 0.998 186 V CB 2.057 33.749 31.823 -0.219 0.000 1.042 186 V HN 0.675 nan 8.190 nan 0.000 0.433 187 D N 1.470 121.788 120.400 -0.136 0.000 2.639 187 D HA 0.417 5.103 4.640 0.077 0.000 0.233 187 D C -0.023 176.399 176.300 0.203 0.000 1.161 187 D CA -0.111 53.975 54.000 0.143 0.000 1.003 187 D CB 0.227 41.244 40.800 0.361 0.000 1.034 187 D HN 0.865 nan 8.370 nan 0.000 0.514 188 R N 0.071 120.614 120.500 0.072 0.000 2.643 188 R HA 0.259 4.645 4.340 0.077 0.000 0.269 188 R C -1.433 174.869 176.300 0.003 0.000 1.037 188 R CA -0.813 55.315 56.100 0.048 0.000 0.894 188 R CB 1.409 31.728 30.300 0.032 0.000 1.238 188 R HN 0.071 nan 8.270 nan 0.000 0.459 189 Q N 3.153 122.949 119.800 -0.007 0.000 2.490 189 Q HA 0.211 4.597 4.340 0.077 0.000 0.226 189 Q C -1.171 174.825 176.000 -0.007 0.000 1.132 189 Q CA 0.085 55.880 55.803 -0.013 0.000 0.928 189 Q CB 1.059 29.786 28.738 -0.019 0.000 1.299 189 Q HN 0.665 nan 8.270 nan 0.000 0.528 190 T N 1.003 115.556 114.554 -0.001 0.000 2.910 190 T HA 0.685 5.081 4.350 0.077 0.000 0.287 190 T C -1.141 173.566 174.700 0.012 0.000 1.050 190 T CA -0.373 61.729 62.100 0.003 0.000 1.011 190 T CB 1.384 70.254 68.868 0.004 0.000 1.195 190 T HN 0.598 nan 8.240 nan 0.000 0.540 191 A N 2.511 125.339 122.820 0.014 0.000 2.347 191 A HA 0.604 4.970 4.320 0.077 0.000 0.287 191 A C -0.175 177.433 177.584 0.039 0.000 1.199 191 A CA -0.202 51.848 52.037 0.023 0.000 0.851 191 A CB -0.292 18.719 19.000 0.018 0.000 1.118 191 A HN 0.711 nan 8.150 nan 0.000 0.525 192 Q N 1.021 120.858 119.800 0.061 0.000 2.472 192 Q HA 0.748 5.134 4.340 0.077 0.000 0.281 192 Q C -1.246 174.835 176.000 0.135 0.000 0.997 192 Q CA -0.819 55.053 55.803 0.115 0.000 0.828 192 Q CB 1.831 30.664 28.738 0.158 0.000 1.443 192 Q HN 1.366 nan 8.270 nan 0.000 0.390 193 A N 0.868 123.811 122.820 0.205 0.000 2.549 193 A HA 0.857 5.223 4.320 0.077 0.000 0.297 193 A C -0.978 176.771 177.584 0.275 0.000 1.061 193 A CA -0.295 51.834 52.037 0.154 0.000 0.690 193 A CB 1.686 20.744 19.000 0.096 0.000 1.287 193 A HN 1.076 nan 8.150 nan 0.000 0.402 194 A N 0.822 123.754 122.820 0.187 0.000 2.498 194 A HA 0.543 4.909 4.320 0.077 0.000 0.239 194 A C 0.971 178.690 177.584 0.224 0.000 1.068 194 A CA 0.586 52.797 52.037 0.290 0.000 0.766 194 A CB -0.206 18.878 19.000 0.141 0.000 1.003 194 A HN 2.047 nan 8.150 nan 0.000 0.497 195 G N 0.463 109.404 108.800 0.235 0.000 2.588 195 G HA2 0.455 4.461 3.960 0.077 0.000 0.278 195 G HA3 0.455 4.461 3.960 0.077 0.000 0.278 195 G C 0.488 175.443 174.900 0.091 0.000 1.307 195 G CA 0.258 45.434 45.100 0.127 0.000 1.016 195 G HN 1.322 nan 8.290 nan 0.000 0.503 196 T N -1.146 113.443 114.554 0.059 0.000 2.928 196 T HA 0.261 4.657 4.350 0.077 0.000 0.305 196 T C -0.212 174.506 174.700 0.030 0.000 1.035 196 T CA -0.301 61.823 62.100 0.039 0.000 1.145 196 T CB 1.315 70.201 68.868 0.029 0.000 0.963 196 T HN 0.381 nan 8.240 nan 0.000 0.545 197 D N 0.834 121.243 120.400 0.016 0.000 2.478 197 D HA 0.656 5.342 4.640 0.077 0.000 0.263 197 D C -0.220 176.068 176.300 -0.020 0.000 1.153 197 D CA -0.333 53.663 54.000 -0.007 0.000 1.038 197 D CB 1.736 42.527 40.800 -0.016 0.000 1.120 197 D HN 0.747 nan 8.370 nan 0.000 0.564 198 T N -0.486 114.040 114.554 -0.047 0.000 2.843 198 T HA 0.417 4.813 4.350 0.077 0.000 0.302 198 T C -0.873 173.743 174.700 -0.139 0.000 1.232 198 T CA -0.698 61.367 62.100 -0.059 0.000 1.009 198 T CB 1.511 70.367 68.868 -0.020 0.000 1.254 198 T HN 0.221 nan 8.240 nan 0.000 0.504 199 T N 1.874 116.267 114.554 -0.268 0.000 2.856 199 T HA 0.432 4.828 4.350 0.077 0.000 0.292 199 T C 0.576 175.069 174.700 -0.345 0.000 0.980 199 T CA -0.459 61.376 62.100 -0.442 0.000 1.091 199 T CB 0.105 68.398 68.868 -0.959 0.000 0.936 199 T HN 0.401 nan 8.240 nan 0.000 0.503 200 I N 3.753 124.180 120.570 -0.237 0.000 2.453 200 I HA 0.008 4.224 4.170 0.077 0.000 0.300 200 I C 1.774 177.831 176.117 -0.099 0.000 1.159 200 I CA -0.116 61.103 61.300 -0.136 0.000 1.379 200 I CB -0.321 37.615 38.000 -0.107 0.000 1.460 200 I HN 0.753 nan 8.210 nan 0.000 0.601 201 T N 4.829 119.377 114.554 -0.009 0.000 2.665 201 T HA -0.234 4.162 4.350 0.077 0.000 0.268 201 T C 1.850 176.598 174.700 0.079 0.000 1.035 201 T CA 1.437 63.643 62.100 0.177 0.000 1.151 201 T CB -0.135 68.926 68.868 0.323 0.000 0.862 201 T HN 0.533 nan 8.240 nan 0.000 0.438 202 L N 2.080 123.266 121.223 -0.061 0.000 2.013 202 L HA -0.127 4.259 4.340 0.077 0.000 0.212 202 L C 1.869 178.741 176.870 0.004 0.000 1.073 202 L CA 1.820 56.599 54.840 -0.101 0.000 0.753 202 L CB -1.007 40.872 42.059 -0.300 0.000 0.890 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 N N -0.664 118.042 118.700 0.009 0.000 2.120 203 N HA -0.145 4.641 4.740 0.077 0.000 0.188 203 N C 1.897 177.482 175.510 0.125 0.000 1.024 203 N CA 1.690 54.784 53.050 0.074 0.000 0.852 203 N CB -0.687 37.820 38.487 0.033 0.000 1.003 203 N HN 0.288 nan 8.380 nan 0.000 0.424 204 V N 1.542 121.514 119.914 0.098 0.000 2.295 204 V HA -0.175 3.991 4.120 0.077 0.000 0.246 204 V C 2.357 178.580 176.094 0.215 0.000 1.049 204 V CA 1.212 63.611 62.300 0.166 0.000 1.024 204 V CB -0.636 31.319 31.823 0.220 0.000 0.648 204 V HN 0.250 nan 8.190 nan 0.000 0.447 205 L N 0.187 121.494 121.223 0.141 0.000 2.043 205 L HA -0.252 4.134 4.340 0.077 0.000 0.212 205 L C 2.683 179.642 176.870 0.147 0.000 1.075 205 L CA 1.797 56.685 54.840 0.079 0.000 0.752 205 L CB -0.804 41.296 42.059 0.069 0.000 0.891 205 L HN 0.398 nan 8.230 nan 0.000 0.432 206 A N -1.092 121.845 122.820 0.196 0.000 1.969 206 A HA -0.259 4.107 4.320 0.077 0.000 0.218 206 A C 1.981 179.674 177.584 0.182 0.000 1.169 206 A CA 1.420 53.588 52.037 0.218 0.000 0.635 206 A CB -0.866 18.226 19.000 0.153 0.000 0.810 206 A HN 0.693 nan 8.150 nan 0.000 0.445 207 W N 0.065 121.314 121.300 -0.085 0.000 2.770 207 W HA 0.146 4.851 4.660 0.076 0.000 0.256 207 W C 1.364 177.673 176.519 -0.350 0.000 1.291 207 W CA 0.723 57.910 57.345 -0.263 0.000 1.396 207 W CB -0.019 29.340 29.460 -0.169 0.000 1.114 207 W HN 0.202 nan 8.180 nan 0.000 0.637 208 L N -0.466 120.598 121.223 -0.265 0.000 2.044 208 L HA -0.201 4.185 4.340 0.077 0.000 0.205 208 L C 2.230 178.835 176.870 -0.441 0.000 1.075 208 L CA 1.108 55.590 54.840 -0.596 0.000 0.747 208 L CB -1.218 40.511 42.059 -0.551 0.000 0.903 208 L HN -0.079 nan 8.230 nan 0.000 0.435 209 Y N 0.360 120.554 120.300 -0.176 0.000 2.193 209 Y HA -0.312 4.284 4.550 0.076 0.000 0.285 209 Y C 2.646 178.417 175.900 -0.215 0.000 1.166 209 Y CA 1.298 59.312 58.100 -0.144 0.000 1.181 209 Y CB -0.833 37.566 38.460 -0.102 0.000 0.976 209 Y HN 0.162 nan 8.280 nan 0.000 0.520 210 A N -0.353 122.336 122.820 -0.218 0.000 1.930 210 A HA -0.074 4.292 4.320 0.077 0.000 0.217 210 A C 2.443 179.738 177.584 -0.482 0.000 1.175 210 A CA 1.689 53.465 52.037 -0.434 0.000 0.627 210 A CB -1.104 17.357 19.000 -0.898 0.000 0.815 210 A HN 0.395 nan 8.150 nan 0.000 0.443 211 A N -0.569 121.915 122.820 -0.559 0.000 1.897 211 A HA 0.055 4.421 4.320 0.077 0.000 0.215 211 A C 2.320 179.815 177.584 -0.148 0.000 1.181 211 A CA 1.603 53.388 52.037 -0.420 0.000 0.620 211 A CB -1.067 17.565 19.000 -0.613 0.000 0.821 211 A HN 1.025 nan 8.150 nan 0.000 0.443 212 V N -0.144 119.718 119.914 -0.087 0.000 2.490 212 V HA -0.184 3.982 4.120 0.077 0.000 0.250 212 V C 2.077 178.152 176.094 -0.030 0.000 1.061 212 V CA 2.138 64.398 62.300 -0.066 0.000 1.064 212 V CB -0.449 31.317 31.823 -0.094 0.000 0.670 212 V HN 0.525 nan 8.190 nan 0.000 0.461 213 I N 0.527 121.085 120.570 -0.020 0.000 2.493 213 I HA -0.165 4.051 4.170 0.077 0.000 0.254 213 I C 2.444 178.599 176.117 0.064 0.000 1.160 213 I CA 1.641 62.956 61.300 0.025 0.000 1.445 213 I CB -0.395 37.615 38.000 0.018 0.000 1.086 213 I HN 0.432 nan 8.210 nan 0.000 0.433 214 N N 0.046 118.760 118.700 0.023 0.000 2.395 214 N HA -0.025 4.761 4.740 0.077 0.000 0.175 214 N C 1.307 176.917 175.510 0.168 0.000 1.029 214 N CA 1.155 54.252 53.050 0.078 0.000 0.897 214 N CB 0.717 39.200 38.487 -0.006 0.000 0.991 214 N HN 0.442 nan 8.380 nan 0.000 0.441 215 G N 0.423 109.260 108.800 0.062 0.000 2.559 215 G HA2 -0.136 3.870 3.960 0.077 0.000 0.202 215 G HA3 -0.136 3.870 3.960 0.077 0.000 0.202 215 G C -0.715 174.120 174.900 -0.109 0.000 0.992 215 G CA -0.504 44.586 45.100 -0.015 0.000 0.764 215 G HN 0.194 nan 8.290 nan 0.000 0.525 216 D N 0.275 120.640 120.400 -0.058 0.000 2.249 216 D HA 0.593 5.279 4.640 0.077 0.000 0.246 216 D C 1.191 177.362 176.300 -0.215 0.000 1.114 216 D CA -0.355 53.616 54.000 -0.049 0.000 0.854 216 D CB 0.916 41.765 40.800 0.082 0.000 1.132 216 D HN 0.223 nan 8.370 nan 0.000 0.461 217 R N 2.748 123.046 120.500 -0.336 0.000 2.508 217 R HA 0.114 4.500 4.340 0.077 0.000 0.300 217 R C 1.421 177.226 176.300 -0.824 0.000 0.970 217 R CA -0.307 55.437 56.100 -0.593 0.000 1.102 217 R CB 0.413 30.509 30.300 -0.340 0.000 1.246 217 R HN 0.626 nan 8.270 nan 0.000 0.539 218 W N 0.768 121.652 121.300 -0.693 0.000 2.595 218 W HA -0.084 4.623 4.660 0.078 0.000 0.257 218 W C 0.152 176.461 176.519 -0.348 0.000 1.267 218 W CA 0.397 57.505 57.345 -0.395 0.000 1.300 218 W CB -0.340 29.028 29.460 -0.153 0.000 1.120 218 W HN -0.005 nan 8.180 nan 0.000 0.618 219 F N 0.245 119.644 119.950 -0.918 0.000 2.695 219 F HA 0.427 5.001 4.527 0.077 0.000 0.303 219 F C 1.054 176.618 175.800 -0.395 0.000 1.091 219 F CA -0.980 56.489 58.000 -0.885 0.000 1.300 219 F CB -1.292 36.975 39.000 -1.221 0.000 1.071 219 F HN -0.357 nan 8.300 nan 0.000 0.578 220 L N 2.155 122.988 121.223 -0.650 0.000 2.476 220 L HA 0.229 4.615 4.340 0.077 0.000 0.255 220 L C -0.281 176.495 176.870 -0.157 0.000 1.218 220 L CA -0.398 54.241 54.840 -0.335 0.000 0.819 220 L CB 0.546 42.376 42.059 -0.381 0.000 1.119 220 L HN 0.404 nan 8.230 nan 0.000 0.485 221 N N -1.190 117.460 118.700 -0.083 0.000 3.020 221 N HA 0.209 4.995 4.740 0.077 0.000 0.248 221 N C -0.601 174.840 175.510 -0.115 0.000 1.480 221 N CA -1.114 51.916 53.050 -0.033 0.000 0.874 221 N CB 0.765 39.337 38.487 0.141 0.000 1.433 221 N HN 0.450 nan 8.380 nan 0.000 0.530 222 R N -0.733 119.582 120.500 -0.309 0.000 2.335 222 R HA 0.368 4.754 4.340 0.077 0.000 0.223 222 R C -0.670 175.313 176.300 -0.527 0.000 0.940 222 R CA -0.120 55.728 56.100 -0.420 0.000 1.086 222 R CB -0.619 29.375 30.300 -0.511 0.000 1.073 222 R HN 0.294 nan 8.270 nan 0.000 0.504 223 F N -0.187 119.751 119.950 -0.019 0.000 2.411 223 F HA 0.507 5.080 4.527 0.076 0.000 0.324 223 F C 0.877 176.673 175.800 -0.006 0.000 1.086 223 F CA -0.737 57.258 58.000 -0.008 0.000 1.028 223 F CB 1.591 40.591 39.000 -0.001 0.000 1.284 223 F HN -0.178 nan 8.300 nan 0.000 0.501 224 T N -1.006 113.685 114.554 0.227 0.000 2.865 224 T HA 0.598 4.994 4.350 0.077 0.000 0.294 224 T C -1.149 173.631 174.700 0.134 0.000 1.119 224 T CA -0.366 61.812 62.100 0.129 0.000 1.007 224 T CB 1.827 70.742 68.868 0.078 0.000 1.225 224 T HN 0.750 nan 8.240 nan 0.000 0.515 225 T N 0.755 115.369 114.554 0.100 0.000 2.883 225 T HA 0.664 5.060 4.350 0.077 0.000 0.301 225 T C -0.292 174.460 174.700 0.087 0.000 1.158 225 T CA -0.257 61.904 62.100 0.101 0.000 1.007 225 T CB 1.350 70.301 68.868 0.139 0.000 1.186 225 T HN 1.007 nan 8.240 nan 0.000 0.499 226 T N 1.798 116.403 114.554 0.086 0.000 2.816 226 T HA 0.391 4.787 4.350 0.077 0.000 0.282 226 T C 1.738 176.505 174.700 0.111 0.000 0.993 226 T CA -0.900 61.246 62.100 0.078 0.000 0.994 226 T CB 0.448 69.354 68.868 0.065 0.000 1.025 226 T HN 0.514 nan 8.240 nan 0.000 0.529 227 L N 0.614 121.893 121.223 0.093 0.000 2.043 227 L HA -0.163 4.223 4.340 0.077 0.000 0.212 227 L C 2.491 179.463 176.870 0.171 0.000 1.075 227 L CA 1.766 56.680 54.840 0.124 0.000 0.752 227 L CB -0.709 41.398 42.059 0.079 0.000 0.891 227 L HN 0.702 nan 8.230 nan 0.000 0.432 228 N N 0.144 118.912 118.700 0.113 0.000 2.080 228 N HA -0.173 4.612 4.740 0.077 0.000 0.189 228 N C 1.407 176.970 175.510 0.089 0.000 1.036 228 N CA 1.456 54.562 53.050 0.093 0.000 0.846 228 N CB -0.313 38.210 38.487 0.059 0.000 1.015 228 N HN 0.292 nan 8.380 nan 0.000 0.423 229 D N 0.011 120.461 120.400 0.083 0.000 2.182 229 D HA -0.159 4.527 4.640 0.077 0.000 0.201 229 D C 1.716 178.053 176.300 0.062 0.000 0.986 229 D CA 0.522 54.557 54.000 0.058 0.000 0.847 229 D CB -0.460 40.372 40.800 0.053 0.000 0.942 229 D HN 0.282 nan 8.370 nan 0.000 0.467 230 F N 1.793 121.752 119.950 0.016 0.000 2.113 230 F HA -0.148 4.424 4.527 0.075 0.000 0.297 230 F C 1.878 177.693 175.800 0.024 0.000 1.103 230 F CA 1.183 59.190 58.000 0.012 0.000 1.248 230 F CB -0.170 38.841 39.000 0.019 0.000 0.999 230 F HN -0.175 nan 8.300 nan 0.000 0.475 231 N N 0.903 119.655 118.700 0.087 0.000 2.244 231 N HA -0.127 4.659 4.740 0.077 0.000 0.183 231 N C 2.007 177.475 175.510 -0.070 0.000 1.016 231 N CA 1.359 54.422 53.050 0.021 0.000 0.866 231 N CB -0.508 38.071 38.487 0.153 0.000 0.980 231 N HN 0.371 nan 8.380 nan 0.000 0.430 232 L N 0.257 121.452 121.223 -0.047 0.000 2.127 232 L HA -0.139 4.247 4.340 0.077 0.000 0.211 232 L C 2.162 178.983 176.870 -0.082 0.000 1.089 232 L CA 0.705 55.518 54.840 -0.045 0.000 0.757 232 L CB -0.259 41.786 42.059 -0.024 0.000 0.899 232 L HN -0.028 nan 8.230 nan 0.000 0.434 233 V N -0.462 119.357 119.914 -0.158 0.000 2.255 233 V HA -0.234 3.932 4.120 0.077 0.000 0.243 233 V C 2.696 178.680 176.094 -0.183 0.000 1.038 233 V CA 1.570 63.778 62.300 -0.154 0.000 1.008 233 V CB -0.922 30.761 31.823 -0.233 0.000 0.645 233 V HN 0.460 nan 8.190 nan 0.000 0.449 234 A N 0.577 123.099 122.820 -0.497 0.000 1.882 234 A HA -0.425 3.941 4.320 0.077 0.000 0.220 234 A C 2.341 179.929 177.584 0.007 0.000 1.253 234 A CA 3.364 55.225 52.037 -0.293 0.000 0.664 234 A CB -0.862 17.999 19.000 -0.232 0.000 0.838 234 A HN 0.628 nan 8.150 nan 0.000 0.460 235 M N -0.754 118.847 119.600 0.002 0.000 2.089 235 M HA -0.283 4.243 4.480 0.077 0.000 0.257 235 M C 2.026 178.337 176.300 0.018 0.000 1.071 235 M CA 2.688 58.011 55.300 0.038 0.000 1.096 235 M CB -0.335 32.276 32.600 0.019 0.000 1.330 235 M HN 0.401 nan 8.290 nan 0.000 0.403 236 K N -0.437 119.947 120.400 -0.026 0.000 2.044 236 K HA -0.196 4.170 4.320 0.077 0.000 0.210 236 K C 1.300 177.786 176.600 -0.190 0.000 1.049 236 K CA 2.033 58.243 56.287 -0.128 0.000 0.927 236 K CB -0.374 32.007 32.500 -0.199 0.000 0.713 236 K HN 0.521 nan 8.250 nan 0.000 0.443 237 Y N 0.383 120.667 120.300 -0.026 0.000 2.462 237 Y HA 0.047 4.642 4.550 0.075 0.000 0.293 237 Y C 0.386 176.390 175.900 0.173 0.000 1.195 237 Y CA -0.181 57.943 58.100 0.041 0.000 1.276 237 Y CB -0.226 38.212 38.460 -0.036 0.000 1.082 237 Y HN 0.172 nan 8.280 nan 0.000 0.514 238 N N -0.645 118.189 118.700 0.222 0.000 2.780 238 N HA -0.259 4.527 4.740 0.077 0.000 0.248 238 N C -1.339 174.305 175.510 0.224 0.000 1.102 238 N CA 0.334 53.491 53.050 0.179 0.000 0.697 238 N CB -1.774 36.778 38.487 0.108 0.000 1.028 238 N HN 0.298 nan 8.380 nan 0.000 0.554 239 Y N 0.825 121.167 120.300 0.069 0.000 2.376 239 Y HA 0.380 4.976 4.550 0.077 0.000 0.325 239 Y C 1.197 177.149 175.900 0.088 0.000 1.199 239 Y CA -0.656 57.491 58.100 0.079 0.000 1.206 239 Y CB 0.826 39.343 38.460 0.094 0.000 1.229 239 Y HN 0.044 nan 8.280 nan 0.000 0.480 240 E N 4.617 124.925 120.200 0.179 0.000 2.398 240 E HA 0.121 4.517 4.350 0.077 0.000 0.263 240 E C -2.284 174.465 176.600 0.248 0.000 1.046 240 E CA -1.761 54.741 56.400 0.169 0.000 0.908 240 E CB 0.158 29.942 29.700 0.139 0.000 0.963 240 E HN 0.278 nan 8.360 nan 0.000 0.431 241 P HA -0.002 nan 4.420 nan 0.000 0.269 241 P C -0.692 176.794 177.300 0.310 0.000 1.209 241 P CA -0.193 63.053 63.100 0.244 0.000 0.776 241 P CB 0.502 32.298 31.700 0.160 0.000 0.876 242 L N 3.052 124.491 121.223 0.360 0.000 2.312 242 L HA 0.435 4.821 4.340 0.077 0.000 0.281 242 L C 0.598 177.549 176.870 0.136 0.000 1.070 242 L CA 0.425 55.453 54.840 0.314 0.000 0.805 242 L CB 0.881 43.057 42.059 0.195 0.000 1.174 242 L HN 0.524 nan 8.230 nan 0.000 0.434 243 T N 0.197 114.737 114.554 -0.022 0.000 2.942 243 T HA 0.289 4.685 4.350 0.077 0.000 0.289 243 T C 0.551 175.198 174.700 -0.088 0.000 1.044 243 T CA -0.588 61.439 62.100 -0.123 0.000 1.023 243 T CB 1.408 70.073 68.868 -0.337 0.000 1.123 243 T HN 0.500 nan 8.240 nan 0.000 0.512 244 Q N 0.308 120.076 119.800 -0.053 0.000 2.234 244 Q HA -0.140 4.246 4.340 0.077 0.000 0.206 244 Q C 1.260 177.243 176.000 -0.029 0.000 0.980 244 Q CA 2.065 57.852 55.803 -0.026 0.000 0.869 244 Q CB -0.666 28.065 28.738 -0.011 0.000 0.912 244 Q HN 0.769 nan 8.270 nan 0.000 0.436 245 D N -1.225 119.127 120.400 -0.080 0.000 2.144 245 D HA -0.144 4.542 4.640 0.077 0.000 0.200 245 D C 1.509 177.853 176.300 0.073 0.000 0.978 245 D CA 1.170 55.154 54.000 -0.026 0.000 0.833 245 D CB -0.197 40.576 40.800 -0.045 0.000 0.961 245 D HN 0.424 nan 8.370 nan 0.000 0.470 246 H N 0.003 119.097 119.070 0.040 0.000 2.333 246 H HA 0.051 4.646 4.556 0.064 0.000 0.302 246 H C 2.435 177.767 175.328 0.008 0.000 1.075 246 H CA 0.301 56.371 56.048 0.035 0.000 1.348 246 H CB -0.708 29.078 29.762 0.041 0.000 1.393 246 H HN -0.027 nan 8.280 nan 0.000 0.509 247 V N 1.572 121.564 119.914 0.129 0.000 2.317 247 V HA -0.283 3.883 4.120 0.077 0.000 0.251 247 V C 1.934 178.045 176.094 0.028 0.000 1.065 247 V CA 2.293 64.623 62.300 0.051 0.000 1.049 247 V CB -0.344 31.490 31.823 0.019 0.000 0.651 247 V HN 0.366 nan 8.190 nan 0.000 0.450 248 D N -0.449 119.971 120.400 0.033 0.000 2.117 248 D HA -0.068 4.618 4.640 0.077 0.000 0.198 248 D C 2.056 178.358 176.300 0.004 0.000 0.982 248 D CA 1.055 55.065 54.000 0.015 0.000 0.828 248 D CB -0.229 40.587 40.800 0.027 0.000 0.967 248 D HN 0.379 nan 8.370 nan 0.000 0.464 249 I N 0.453 121.041 120.570 0.029 0.000 2.335 249 I HA -0.222 3.994 4.170 0.077 0.000 0.251 249 I C 1.672 177.724 176.117 -0.109 0.000 1.129 249 I CA 0.818 62.111 61.300 -0.012 0.000 1.402 249 I CB -0.140 37.881 38.000 0.036 0.000 1.069 249 I HN 0.008 nan 8.210 nan 0.000 0.424 250 L N 0.350 121.517 121.223 -0.093 0.000 2.612 250 L HA 0.101 4.487 4.340 0.077 0.000 0.230 250 L C 2.334 179.061 176.870 -0.240 0.000 1.140 250 L CA 0.023 54.757 54.840 -0.178 0.000 0.896 250 L CB -0.578 41.431 42.059 -0.084 0.000 1.065 250 L HN 0.196 nan 8.230 nan 0.000 0.447 251 G N 1.575 110.285 108.800 -0.151 0.000 2.480 251 G HA2 -0.198 3.808 3.960 0.077 0.000 0.216 251 G HA3 -0.198 3.808 3.960 0.077 0.000 0.216 251 G C -0.596 174.206 174.900 -0.163 0.000 1.200 251 G CA 0.696 45.719 45.100 -0.129 0.000 0.782 251 G HN 0.293 nan 8.290 nan 0.000 0.554 252 P HA -0.118 nan 4.420 nan 0.000 0.215 252 P C 2.127 179.305 177.300 -0.204 0.000 1.163 252 P CA 0.952 63.967 63.100 -0.142 0.000 0.894 252 P CB -0.229 31.402 31.700 -0.113 0.000 0.791 253 L N -1.178 119.855 121.223 -0.317 0.000 2.083 253 L HA -0.162 4.224 4.340 0.077 0.000 0.209 253 L C 2.628 179.143 176.870 -0.591 0.000 1.083 253 L CA 1.717 56.291 54.840 -0.442 0.000 0.752 253 L CB -1.093 40.589 42.059 -0.628 0.000 0.899 253 L HN 0.076 nan 8.230 nan 0.000 0.433 254 S N -0.427 114.872 115.700 -0.669 0.000 2.402 254 S HA -0.125 4.391 4.470 0.077 0.000 0.229 254 S C 2.044 176.548 174.600 -0.160 0.000 1.021 254 S CA 1.180 59.125 58.200 -0.425 0.000 0.974 254 S CB 0.021 63.067 63.200 -0.256 0.000 0.800 254 S HN 0.447 nan 8.310 nan 0.000 0.484 255 A N 0.535 123.266 122.820 -0.148 0.000 1.930 255 A HA 0.027 4.393 4.320 0.077 0.000 0.215 255 A C 2.079 179.628 177.584 -0.059 0.000 1.176 255 A CA 1.230 53.221 52.037 -0.077 0.000 0.632 255 A CB -0.757 18.203 19.000 -0.066 0.000 0.819 255 A HN 0.648 nan 8.150 nan 0.000 0.445 256 Q N -0.219 119.537 119.800 -0.075 0.000 2.226 256 Q HA -0.158 4.228 4.340 0.077 0.000 0.204 256 Q C 1.704 177.697 176.000 -0.012 0.000 0.975 256 Q CA 1.893 57.673 55.803 -0.039 0.000 0.866 256 Q CB -0.072 28.641 28.738 -0.041 0.000 0.915 256 Q HN 0.785 nan 8.270 nan 0.000 0.440 257 T N -5.990 108.564 114.554 -0.001 0.000 3.010 257 T HA 0.314 4.710 4.350 0.077 0.000 0.257 257 T C 1.185 175.906 174.700 0.036 0.000 1.020 257 T CA 0.517 62.645 62.100 0.047 0.000 0.938 257 T CB 0.841 69.799 68.868 0.150 0.000 1.049 257 T HN 0.373 nan 8.240 nan 0.000 0.522 258 G N 1.796 110.608 108.800 0.020 0.000 2.168 258 G HA2 -0.232 3.774 3.960 0.077 0.000 0.263 258 G HA3 -0.232 3.774 3.960 0.077 0.000 0.263 258 G C -0.032 174.885 174.900 0.028 0.000 0.977 258 G CA 0.341 45.447 45.100 0.010 0.000 0.659 258 G HN 0.685 nan 8.290 nan 0.000 0.533 259 I N 1.542 122.165 120.570 0.087 0.000 2.315 259 I HA 0.597 4.813 4.170 0.077 0.000 0.291 259 I C 0.972 177.182 176.117 0.155 0.000 1.006 259 I CA -0.372 60.994 61.300 0.110 0.000 1.265 259 I CB 1.577 39.649 38.000 0.121 0.000 1.387 259 I HN 0.269 nan 8.210 nan 0.000 0.475 260 A N 5.627 128.494 122.820 0.079 0.000 2.498 260 A HA 0.209 4.575 4.320 0.077 0.000 0.239 260 A C 1.368 179.018 177.584 0.110 0.000 1.068 260 A CA -0.340 51.737 52.037 0.068 0.000 0.766 260 A CB 0.409 19.428 19.000 0.031 0.000 1.003 260 A HN 0.673 nan 8.150 nan 0.000 0.497 261 V N 2.943 122.922 119.914 0.109 0.000 2.282 261 V HA -0.278 3.888 4.120 0.077 0.000 0.249 261 V C 2.343 178.453 176.094 0.027 0.000 1.057 261 V CA 2.338 64.710 62.300 0.120 0.000 1.032 261 V CB -0.900 30.959 31.823 0.060 0.000 0.645 261 V HN 0.821 nan 8.190 nan 0.000 0.447 262 L N -0.446 120.782 121.223 0.008 0.000 2.291 262 L HA -0.130 4.256 4.340 0.077 0.000 0.214 262 L C 2.117 178.993 176.870 0.009 0.000 1.120 262 L CA 1.144 55.978 54.840 -0.011 0.000 0.799 262 L CB -0.542 41.523 42.059 0.010 0.000 0.925 262 L HN 0.366 nan 8.230 nan 0.000 0.446 263 D N -0.525 119.886 120.400 0.019 0.000 2.137 263 D HA -0.169 4.517 4.640 0.077 0.000 0.202 263 D C 2.012 178.306 176.300 -0.009 0.000 0.970 263 D CA 0.839 54.850 54.000 0.018 0.000 0.837 263 D CB 0.037 40.842 40.800 0.008 0.000 0.981 263 D HN 0.044 nan 8.370 nan 0.000 0.475 264 M N 0.150 119.731 119.600 -0.033 0.000 2.159 264 M HA -0.111 4.415 4.480 0.077 0.000 0.263 264 M C 1.772 178.016 176.300 -0.093 0.000 1.063 264 M CA 1.124 56.355 55.300 -0.114 0.000 1.110 264 M CB -0.541 31.910 32.600 -0.248 0.000 1.374 264 M HN 0.091 nan 8.290 nan 0.000 0.411 265 C N -0.436 118.802 119.300 -0.103 0.000 2.436 265 C HA -0.114 4.392 4.460 0.077 0.000 0.277 265 C C 2.826 177.868 174.990 0.087 0.000 1.241 265 C CA 1.051 59.979 59.018 -0.151 0.000 1.721 265 C CB -1.726 25.803 27.740 -0.351 0.000 2.043 265 C HN 0.701 nan 8.230 nan 0.000 0.472 266 A N 0.644 123.517 122.820 0.088 0.000 1.927 266 A HA -0.141 4.225 4.320 0.077 0.000 0.220 266 A C 2.343 179.976 177.584 0.081 0.000 1.185 266 A CA 2.644 54.749 52.037 0.113 0.000 0.639 266 A CB -1.019 18.068 19.000 0.145 0.000 0.820 266 A HN 0.658 nan 8.150 nan 0.000 0.451 267 A N -0.786 122.063 122.820 0.048 0.000 1.902 267 A HA -0.011 4.355 4.320 0.077 0.000 0.217 267 A C 2.245 179.830 177.584 0.002 0.000 1.181 267 A CA 1.464 53.519 52.037 0.030 0.000 0.623 267 A CB -0.539 18.474 19.000 0.021 0.000 0.818 267 A HN 0.542 nan 8.150 nan 0.000 0.443 268 L N -0.316 120.907 121.223 0.000 0.000 2.005 268 L HA -0.182 4.204 4.340 0.077 0.000 0.207 268 L C 2.661 179.496 176.870 -0.058 0.000 1.072 268 L CA 2.184 57.011 54.840 -0.023 0.000 0.744 268 L CB -0.393 41.703 42.059 0.063 0.000 0.895 268 L HN 0.549 nan 8.230 nan 0.000 0.433 269 K N 0.128 120.548 120.400 0.033 0.000 2.173 269 K HA -0.311 4.055 4.320 0.077 0.000 0.207 269 K C 1.818 178.327 176.600 -0.152 0.000 1.046 269 K CA 2.129 58.351 56.287 -0.109 0.000 0.929 269 K CB -0.155 32.338 32.500 -0.012 0.000 0.720 269 K HN 0.442 nan 8.250 nan 0.000 0.453 270 E N 0.442 120.597 120.200 -0.075 0.000 2.072 270 E HA -0.127 4.269 4.350 0.077 0.000 0.191 270 E C 2.128 178.681 176.600 -0.079 0.000 0.985 270 E CA 0.795 57.160 56.400 -0.058 0.000 0.801 270 E CB 0.025 29.729 29.700 0.007 0.000 0.750 270 E HN 0.365 nan 8.360 nan 0.000 0.452 271 L N 0.577 121.743 121.223 -0.095 0.000 2.217 271 L HA -0.142 4.244 4.340 0.077 0.000 0.211 271 L C 2.375 179.153 176.870 -0.153 0.000 1.107 271 L CA 0.456 55.251 54.840 -0.075 0.000 0.783 271 L CB -0.143 41.864 42.059 -0.087 0.000 0.919 271 L HN 0.255 nan 8.230 nan 0.000 0.442 272 L N -0.934 120.094 121.223 -0.325 0.000 2.027 272 L HA -0.210 4.176 4.340 0.077 0.000 0.206 272 L C 2.692 179.185 176.870 -0.629 0.000 1.074 272 L CA 1.362 55.790 54.840 -0.686 0.000 0.745 272 L CB -0.314 41.125 42.059 -1.032 0.000 0.898 272 L HN 0.336 nan 8.230 nan 0.000 0.433 273 Q N -0.309 119.278 119.800 -0.356 0.000 2.033 273 Q HA -0.090 4.296 4.340 0.077 0.000 0.196 273 Q C 1.390 177.374 176.000 -0.025 0.000 0.970 273 Q CA 1.141 56.877 55.803 -0.112 0.000 0.828 273 Q CB -0.101 28.593 28.738 -0.073 0.000 0.895 273 Q HN 0.451 nan 8.270 nan 0.000 0.440 274 N N 0.202 118.887 118.700 -0.025 0.000 2.449 274 N HA 0.117 4.903 4.740 0.077 0.000 0.191 274 N C 0.276 175.814 175.510 0.047 0.000 1.161 274 N CA 0.803 53.869 53.050 0.025 0.000 0.863 274 N CB 0.391 38.905 38.487 0.044 0.000 0.980 274 N HN 0.304 nan 8.380 nan 0.000 0.458 275 G N 0.893 109.710 108.800 0.028 0.000 2.953 275 G HA2 -0.301 3.705 3.960 0.077 0.000 0.421 275 G HA3 -0.301 3.705 3.960 0.077 0.000 0.421 275 G C -0.084 174.885 174.900 0.115 0.000 1.531 275 G CA -0.432 44.704 45.100 0.061 0.000 0.971 275 G HN 0.261 nan 8.290 nan 0.000 0.558 276 M N 1.835 121.517 119.600 0.137 0.000 3.568 276 M HA 0.105 4.631 4.480 0.077 0.000 0.213 276 M C 0.741 177.138 176.300 0.163 0.000 1.256 276 M CA -0.245 55.194 55.300 0.232 0.000 1.418 276 M CB -0.362 32.380 32.600 0.236 0.000 1.102 276 M HN 0.418 nan 8.290 nan 0.000 0.599 277 N N 1.705 120.473 118.700 0.113 0.000 2.394 277 N HA 0.042 4.828 4.740 0.077 0.000 0.288 277 N C 1.040 176.538 175.510 -0.019 0.000 1.272 277 N CA 0.761 53.836 53.050 0.042 0.000 1.004 277 N CB 0.514 39.022 38.487 0.036 0.000 1.393 277 N HN 0.852 nan 8.380 nan 0.000 0.488 278 G N 1.233 110.033 108.800 0.000 0.000 2.213 278 G HA2 -0.234 3.772 3.960 0.077 0.000 0.236 278 G HA3 -0.234 3.772 3.960 0.077 0.000 0.236 278 G C 0.419 175.278 174.900 -0.069 0.000 0.991 278 G CA -0.278 44.802 45.100 -0.034 0.000 0.629 278 G HN 0.448 nan 8.290 nan 0.000 0.517 279 R N 1.179 121.620 120.500 -0.097 0.000 2.674 279 R HA 0.733 5.119 4.340 0.077 0.000 0.266 279 R C 0.478 176.808 176.300 0.050 0.000 1.016 279 R CA 0.563 56.549 56.100 -0.190 0.000 1.062 279 R CB 0.967 30.835 30.300 -0.720 0.000 1.142 279 R HN 0.464 nan 8.270 nan 0.000 0.517 280 T N -1.277 113.331 114.554 0.089 0.000 2.942 280 T HA 0.684 5.080 4.350 0.077 0.000 0.289 280 T C 0.366 175.266 174.700 0.333 0.000 1.044 280 T CA -0.745 61.476 62.100 0.202 0.000 1.023 280 T CB 1.456 70.402 68.868 0.130 0.000 1.123 280 T HN 0.399 nan 8.240 nan 0.000 0.512 281 I N 1.795 122.515 120.570 0.251 0.000 2.447 281 I HA 0.315 4.531 4.170 0.077 0.000 0.287 281 I C 0.053 176.122 176.117 -0.080 0.000 1.023 281 I CA -1.163 60.151 61.300 0.023 0.000 1.083 281 I CB 1.632 39.400 38.000 -0.387 0.000 1.245 281 I HN 0.723 nan 8.210 nan 0.000 0.434 282 L N 6.724 127.865 121.223 -0.137 0.000 3.851 282 L HA -0.338 4.048 4.340 0.077 0.000 0.438 282 L C 1.295 178.247 176.870 0.137 0.000 1.171 282 L CA 0.961 55.766 54.840 -0.058 0.000 0.895 282 L CB -1.557 40.361 42.059 -0.234 0.000 1.800 282 L HN 1.177 nan 8.230 nan 0.000 0.960 283 G N -2.349 106.535 108.800 0.140 0.000 2.284 283 G HA2 -0.314 3.692 3.960 0.077 0.000 0.247 283 G HA3 -0.314 3.692 3.960 0.077 0.000 0.247 283 G C 0.354 175.366 174.900 0.186 0.000 1.012 283 G CA 0.284 45.477 45.100 0.155 0.000 0.618 283 G HN 0.446 nan 8.290 nan 0.000 0.521 284 S N 1.420 117.284 115.700 0.275 0.000 2.537 284 S HA 0.583 5.099 4.470 0.077 0.000 0.275 284 S C 0.584 175.331 174.600 0.244 0.000 1.272 284 S CA 0.499 58.862 58.200 0.272 0.000 1.050 284 S CB 1.149 64.581 63.200 0.387 0.000 0.961 284 S HN 1.131 nan 8.310 nan 0.000 0.496 285 T N 1.817 116.472 114.554 0.168 0.000 2.743 285 T HA 0.635 5.031 4.350 0.077 0.000 0.293 285 T C -0.165 174.614 174.700 0.133 0.000 0.945 285 T CA -0.557 61.633 62.100 0.151 0.000 1.030 285 T CB -0.576 68.352 68.868 0.101 0.000 0.912 285 T HN 1.168 nan 8.240 nan 0.000 0.483 286 I N -0.094 120.564 120.570 0.146 0.000 7.102 286 I HA -0.047 4.169 4.170 0.077 0.000 0.310 286 I C -1.612 174.535 176.117 0.049 0.000 1.837 286 I CA -0.586 60.766 61.300 0.086 0.000 2.035 286 I CB -0.983 37.032 38.000 0.024 0.000 3.595 286 I HN 0.766 nan 8.210 nan 0.000 0.173 287 L N 3.933 125.159 121.223 0.005 0.000 2.360 287 L HA 0.577 4.963 4.340 0.077 0.000 0.276 287 L C 0.497 177.097 176.870 -0.450 0.000 1.121 287 L CA 0.001 54.780 54.840 -0.102 0.000 0.845 287 L CB 0.862 42.996 42.059 0.125 0.000 1.143 287 L HN 0.744 nan 8.230 nan 0.000 0.452 288 E N 2.672 122.166 120.200 -1.177 0.000 2.175 288 E HA 0.159 4.555 4.350 0.077 0.000 0.278 288 E C -0.448 175.784 176.600 -0.614 0.000 0.969 288 E CA -0.531 55.282 56.400 -0.978 0.000 0.796 288 E CB 1.153 30.030 29.700 -1.372 0.000 1.104 288 E HN 0.569 nan 8.360 nan 0.000 0.395 289 D N 2.921 123.121 120.400 -0.333 0.000 2.563 289 D HA 0.022 4.708 4.640 0.077 0.000 0.237 289 D C -0.220 175.978 176.300 -0.170 0.000 1.282 289 D CA -0.061 53.819 54.000 -0.201 0.000 0.816 289 D CB 0.143 40.815 40.800 -0.213 0.000 1.066 289 D HN 0.540 nan 8.370 nan 0.000 0.501 290 E N 0.061 120.117 120.200 -0.239 0.000 2.437 290 E HA 0.172 4.568 4.350 0.077 0.000 0.195 290 E C -0.661 175.654 176.600 -0.476 0.000 1.029 290 E CA -0.294 55.908 56.400 -0.330 0.000 0.948 290 E CB 0.243 29.714 29.700 -0.383 0.000 1.082 290 E HN 0.217 nan 8.360 nan 0.000 0.456 291 F N 1.467 121.396 119.950 -0.034 0.000 2.426 291 F HA 0.149 4.722 4.527 0.076 0.000 0.348 291 F C 1.118 176.981 175.800 0.106 0.000 1.124 291 F CA -0.990 57.060 58.000 0.085 0.000 1.008 291 F CB 1.360 40.510 39.000 0.251 0.000 1.139 291 F HN -0.190 nan 8.300 nan 0.000 0.452 292 T N 0.468 115.197 114.554 0.291 0.000 2.828 292 T HA 0.212 4.608 4.350 0.077 0.000 0.290 292 T C -1.976 172.843 174.700 0.198 0.000 1.019 292 T CA -1.704 60.553 62.100 0.260 0.000 1.031 292 T CB 1.320 70.421 68.868 0.388 0.000 1.001 292 T HN 0.268 nan 8.240 nan 0.000 0.531 293 P HA -0.058 nan 4.420 nan 0.000 0.217 293 P C 0.950 178.092 177.300 -0.263 0.000 1.148 293 P CA 1.178 64.152 63.100 -0.209 0.000 0.828 293 P CB -0.180 31.241 31.700 -0.465 0.000 0.783 294 F N -0.265 119.747 119.950 0.104 0.000 2.163 294 F HA -0.102 4.473 4.527 0.080 0.000 0.297 294 F C 2.000 177.872 175.800 0.119 0.000 1.094 294 F CA 1.062 59.119 58.000 0.096 0.000 1.290 294 F CB -1.416 37.635 39.000 0.085 0.000 1.017 294 F HN -0.104 nan 8.300 nan 0.000 0.483 295 D N 0.430 121.037 120.400 0.345 0.000 2.144 295 D HA -0.131 4.555 4.640 0.077 0.000 0.199 295 D C 2.471 178.934 176.300 0.271 0.000 0.984 295 D CA 1.136 55.298 54.000 0.270 0.000 0.834 295 D CB -0.765 40.217 40.800 0.304 0.000 0.955 295 D HN 0.163 nan 8.370 nan 0.000 0.465 296 V N 0.658 120.742 119.914 0.284 0.000 2.453 296 V HA -0.159 4.007 4.120 0.077 0.000 0.247 296 V C 2.624 178.827 176.094 0.183 0.000 1.048 296 V CA 0.794 63.271 62.300 0.295 0.000 1.049 296 V CB -0.186 31.754 31.823 0.195 0.000 0.672 296 V HN 0.057 nan 8.190 nan 0.000 0.457 297 V N 0.126 120.105 119.914 0.109 0.000 2.358 297 V HA -0.256 3.910 4.120 0.077 0.000 0.246 297 V C 2.595 178.748 176.094 0.098 0.000 1.047 297 V CA 2.350 64.697 62.300 0.078 0.000 1.035 297 V CB -0.745 31.099 31.823 0.035 0.000 0.658 297 V HN 0.525 nan 8.190 nan 0.000 0.452 298 R N -0.002 120.569 120.500 0.118 0.000 2.115 298 R HA -0.300 4.086 4.340 0.077 0.000 0.239 298 R C 2.405 178.743 176.300 0.063 0.000 1.133 298 R CA 2.695 58.851 56.100 0.093 0.000 0.935 298 R CB -0.385 29.969 30.300 0.091 0.000 0.853 298 R HN 0.626 nan 8.270 nan 0.000 0.433 299 Q N -0.325 119.512 119.800 0.061 0.000 2.187 299 Q HA -0.024 4.362 4.340 0.077 0.000 0.199 299 Q C 0.241 176.291 176.000 0.082 0.000 0.957 299 Q CA 0.818 56.633 55.803 0.020 0.000 0.857 299 Q CB 0.244 28.920 28.738 -0.102 0.000 0.929 299 Q HN 0.413 nan 8.270 nan 0.000 0.453 300 C N 0.290 119.676 119.300 0.144 0.000 2.470 300 C HA 0.369 4.875 4.460 0.077 0.000 0.350 300 C C 0.927 175.962 174.990 0.075 0.000 1.341 300 C CA -0.815 58.281 59.018 0.131 0.000 2.440 300 C CB 0.977 28.797 27.740 0.133 0.000 2.295 300 C HN 0.475 nan 8.230 nan 0.000 0.645 301 S N 0.013 115.750 115.700 0.062 0.000 2.600 301 S HA 0.342 4.858 4.470 0.077 0.000 0.265 301 S C 1.159 175.782 174.600 0.038 0.000 1.325 301 S CA 0.319 58.544 58.200 0.041 0.000 1.002 301 S CB 0.648 63.865 63.200 0.030 0.000 0.921 301 S HN 0.953 nan 8.310 nan 0.000 0.554 302 G N 0.717 109.535 108.800 0.030 0.000 2.939 302 G HA2 0.274 4.280 3.960 0.077 0.000 0.210 302 G HA3 0.274 4.280 3.960 0.077 0.000 0.210 302 G C -0.254 174.659 174.900 0.022 0.000 1.160 302 G CA 0.071 45.187 45.100 0.026 0.000 0.770 302 G HN 0.603 nan 8.290 nan 0.000 0.543 303 V N 1.103 121.032 119.914 0.025 0.000 2.459 303 V HA 0.397 4.563 4.120 0.077 0.000 0.295 303 V C 0.029 176.153 176.094 0.050 0.000 1.029 303 V CA -0.761 61.557 62.300 0.030 0.000 0.874 303 V CB 1.474 33.310 31.823 0.022 0.000 0.985 303 V HN -0.007 nan 8.190 nan 0.000 0.438 304 T N 5.201 119.791 114.554 0.060 0.000 2.832 304 T HA 0.274 4.670 4.350 0.077 0.000 0.296 304 T C -0.170 174.631 174.700 0.168 0.000 0.968 304 T CA 0.044 62.196 62.100 0.087 0.000 1.107 304 T CB 0.160 69.060 68.868 0.054 0.000 0.916 304 T HN 0.441 nan 8.240 nan 0.000 0.517 305 F N 4.421 124.363 119.950 -0.013 0.000 2.556 305 F HA 0.265 4.838 4.527 0.076 0.000 0.344 305 F C 0.570 176.357 175.800 -0.022 0.000 1.255 305 F CA -1.007 56.984 58.000 -0.015 0.000 1.091 305 F CB -0.649 38.343 39.000 -0.013 0.000 1.325 305 F HN 0.535 nan 8.300 nan 0.000 0.627 306 Q N 0.000 119.855 119.800 0.092 0.000 2.315 306 Q HA 0.000 4.386 4.340 0.077 0.000 0.214 306 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 306 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481