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 2gz7_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 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 G N 0.299 109.143 108.800 0.073 0.000 2.707 2 G HA2 0.242 4.206 3.960 0.006 0.000 0.686 2 G HA3 0.242 4.206 3.960 0.006 0.000 0.686 2 G C -1.260 173.756 174.900 0.193 0.000 1.315 2 G CA -0.119 45.041 45.100 0.100 0.000 0.832 2 G HN 1.570 nan 8.290 nan 0.000 0.573 3 F N 0.970 120.912 119.950 -0.014 0.000 2.749 3 F HA 0.679 5.210 4.527 0.006 0.000 0.339 3 F C -0.079 175.740 175.800 0.031 0.000 1.211 3 F CA -0.754 57.219 58.000 -0.044 0.000 1.099 3 F CB 1.398 40.327 39.000 -0.119 0.000 1.359 3 F HN 0.696 nan 8.300 nan 0.000 0.549 4 R N 3.464 123.812 120.500 -0.253 0.000 2.795 4 R HA 0.390 4.734 4.340 0.006 0.000 0.275 4 R C -1.024 175.270 176.300 -0.010 0.000 0.981 4 R CA -1.411 54.660 56.100 -0.048 0.000 0.917 4 R CB 2.537 32.812 30.300 -0.042 0.000 1.202 4 R HN 0.512 nan 8.270 nan 0.000 0.469 5 K N 2.174 122.652 120.400 0.131 0.000 2.307 5 K HA 0.136 4.460 4.320 0.006 0.000 0.285 5 K C -0.161 176.389 176.600 -0.084 0.000 1.073 5 K CA 0.566 56.857 56.287 0.006 0.000 0.996 5 K CB 0.378 32.794 32.500 -0.141 0.000 0.994 5 K HN 0.256 nan 8.250 nan 0.000 0.452 6 M N 2.885 122.410 119.600 -0.125 0.000 2.180 6 M HA 0.285 4.768 4.480 0.006 0.000 0.350 6 M C -0.091 176.061 176.300 -0.246 0.000 1.125 6 M CA -0.550 54.645 55.300 -0.175 0.000 1.031 6 M CB 1.718 34.191 32.600 -0.212 0.000 1.623 6 M HN 0.588 nan 8.290 nan 0.000 0.451 7 A N 3.268 125.968 122.820 -0.200 0.000 2.271 7 A HA 0.681 5.004 4.320 0.006 0.000 0.288 7 A C -0.675 176.768 177.584 -0.235 0.000 1.094 7 A CA -0.439 51.468 52.037 -0.217 0.000 0.828 7 A CB 0.362 19.294 19.000 -0.114 0.000 1.091 7 A HN 0.688 nan 8.150 nan 0.000 0.493 8 F N 0.539 120.435 119.950 -0.089 0.000 2.450 8 F HA 0.351 4.882 4.527 0.006 0.000 0.339 8 F C -1.635 174.233 175.800 0.114 0.000 1.146 8 F CA -1.304 56.709 58.000 0.022 0.000 1.267 8 F CB 0.107 39.137 39.000 0.051 0.000 1.178 8 F HN 0.300 nan 8.300 nan 0.000 0.585 9 P HA 0.035 nan 4.420 nan 0.000 0.268 9 P C 0.051 177.517 177.300 0.277 0.000 1.204 9 P CA 0.158 63.391 63.100 0.222 0.000 0.768 9 P CB 0.671 32.469 31.700 0.164 0.000 0.842 10 S N 0.957 116.787 115.700 0.218 0.000 2.535 10 S HA 0.073 4.547 4.470 0.006 0.000 0.214 10 S C 2.045 176.665 174.600 0.035 0.000 0.980 10 S CA 0.373 58.690 58.200 0.194 0.000 0.907 10 S CB -0.805 62.532 63.200 0.228 0.000 0.790 10 S HN 0.469 nan 8.310 nan 0.000 0.510 11 G N 2.668 111.494 108.800 0.044 0.000 2.505 11 G HA2 -0.273 3.691 3.960 0.006 0.000 0.220 11 G HA3 -0.273 3.691 3.960 0.006 0.000 0.220 11 G C 1.463 176.346 174.900 -0.028 0.000 1.145 11 G CA 1.052 46.161 45.100 0.014 0.000 0.761 11 G HN 0.574 nan 8.290 nan 0.000 0.571 12 K N -0.405 119.961 120.400 -0.057 0.000 2.209 12 K HA 0.026 4.350 4.320 0.006 0.000 0.204 12 K C 2.475 179.002 176.600 -0.123 0.000 1.048 12 K CA 0.897 57.132 56.287 -0.086 0.000 0.940 12 K CB -0.027 32.413 32.500 -0.099 0.000 0.729 12 K HN 0.292 nan 8.250 nan 0.000 0.451 13 V N 0.928 120.709 119.914 -0.222 0.000 2.599 13 V HA -0.119 4.004 4.120 0.006 0.000 0.245 13 V C 1.720 177.771 176.094 -0.072 0.000 1.046 13 V CA 1.236 63.414 62.300 -0.204 0.000 1.065 13 V CB -0.216 31.260 31.823 -0.579 0.000 0.703 13 V HN 0.259 nan 8.190 nan 0.000 0.464 14 E N 0.974 121.144 120.200 -0.049 0.000 2.114 14 E HA -0.221 4.132 4.350 0.006 0.000 0.199 14 E C 2.140 178.751 176.600 0.019 0.000 1.008 14 E CA 1.467 57.870 56.400 0.007 0.000 0.810 14 E CB -0.423 29.290 29.700 0.022 0.000 0.739 14 E HN 0.631 nan 8.360 nan 0.000 0.456 15 G N -0.523 108.276 108.800 -0.001 0.000 2.776 15 G HA2 -0.149 3.815 3.960 0.006 0.000 0.209 15 G HA3 -0.149 3.815 3.960 0.006 0.000 0.209 15 G C 1.099 175.995 174.900 -0.007 0.000 1.145 15 G CA 0.291 45.390 45.100 -0.002 0.000 0.791 15 G HN 0.278 nan 8.290 nan 0.000 0.530 16 C N 0.293 119.600 119.300 0.011 0.000 3.228 16 C HA 0.430 4.894 4.460 0.006 0.000 0.290 16 C C 0.593 175.645 174.990 0.102 0.000 1.301 16 C CA -0.746 58.286 59.018 0.024 0.000 1.703 16 C CB -0.529 27.199 27.740 -0.020 0.000 2.141 16 C HN 0.251 nan 8.230 nan 0.000 0.656 17 M N 2.379 122.032 119.600 0.090 0.000 2.185 17 M HA 0.436 4.920 4.480 0.006 0.000 0.357 17 M C -0.032 176.335 176.300 0.111 0.000 1.260 17 M CA 0.310 55.658 55.300 0.081 0.000 1.124 17 M CB 0.420 33.053 32.600 0.056 0.000 1.600 17 M HN 0.208 nan 8.290 nan 0.000 0.467 18 V N 1.375 121.336 119.914 0.078 0.000 3.158 18 V HA 0.666 4.790 4.120 0.006 0.000 0.311 18 V C -0.905 175.190 176.094 0.002 0.000 1.181 18 V CA -1.032 61.291 62.300 0.038 0.000 1.054 18 V CB 2.118 33.929 31.823 -0.019 0.000 1.085 18 V HN 0.851 nan 8.190 nan 0.000 0.446 19 Q N 0.433 120.223 119.800 -0.017 0.000 2.293 19 Q HA 0.742 5.086 4.340 0.006 0.000 0.261 19 Q C -1.727 174.255 176.000 -0.030 0.000 0.960 19 Q CA -0.622 55.173 55.803 -0.012 0.000 0.882 19 Q CB 2.071 30.811 28.738 0.004 0.000 1.275 19 Q HN 0.800 nan 8.270 nan 0.000 0.445 20 V N 3.112 123.016 119.914 -0.017 0.000 2.487 20 V HA 0.510 4.633 4.120 0.006 0.000 0.298 20 V C -0.563 175.547 176.094 0.028 0.000 1.028 20 V CA -0.622 61.675 62.300 -0.004 0.000 0.860 20 V CB 1.987 33.800 31.823 -0.017 0.000 0.991 20 V HN 0.837 nan 8.190 nan 0.000 0.427 21 T N 3.192 117.771 114.554 0.042 0.000 2.841 21 T HA 0.486 4.840 4.350 0.006 0.000 0.283 21 T C -0.924 173.794 174.700 0.029 0.000 1.000 21 T CA -0.384 61.735 62.100 0.031 0.000 0.977 21 T CB 1.497 70.370 68.868 0.009 0.000 0.979 21 T HN 0.771 nan 8.240 nan 0.000 0.446 22 C N 3.309 122.604 119.300 -0.008 0.000 2.432 22 C HA 0.737 5.201 4.460 0.006 0.000 0.334 22 C C 1.335 176.264 174.990 -0.102 0.000 1.155 22 C CA 0.940 59.888 59.018 -0.117 0.000 1.335 22 C CB -0.601 27.061 27.740 -0.130 0.000 1.964 22 C HN 1.263 nan 8.230 nan 0.000 0.444 23 G N 4.800 113.526 108.800 -0.124 0.000 2.601 23 G HA2 -0.336 3.627 3.960 0.006 0.000 0.306 23 G HA3 -0.336 3.627 3.960 0.006 0.000 0.306 23 G C 1.069 175.940 174.900 -0.049 0.000 1.172 23 G CA 1.238 46.285 45.100 -0.088 0.000 0.966 23 G HN 1.437 nan 8.290 nan 0.000 0.542 24 T N 0.529 115.063 114.554 -0.033 0.000 3.054 24 T HA 0.434 4.788 4.350 0.006 0.000 0.255 24 T C 0.767 175.470 174.700 0.006 0.000 1.035 24 T CA 1.581 63.674 62.100 -0.012 0.000 0.941 24 T CB -0.141 68.722 68.868 -0.008 0.000 1.026 24 T HN 0.667 nan 8.240 nan 0.000 0.533 25 T N 2.353 116.911 114.554 0.007 0.000 2.767 25 T HA 0.524 4.877 4.350 0.006 0.000 0.288 25 T C -0.506 174.214 174.700 0.034 0.000 0.963 25 T CA -0.204 61.915 62.100 0.032 0.000 1.019 25 T CB 1.433 70.327 68.868 0.043 0.000 0.923 25 T HN 0.085 nan 8.240 nan 0.000 0.468 26 T N 4.494 119.074 114.554 0.042 0.000 2.863 26 T HA 0.759 5.113 4.350 0.006 0.000 0.285 26 T C -0.522 174.203 174.700 0.042 0.000 1.009 26 T CA -0.656 61.467 62.100 0.039 0.000 0.989 26 T CB 0.812 69.703 68.868 0.039 0.000 1.004 26 T HN 0.552 nan 8.240 nan 0.000 0.455 27 L N 0.712 121.950 121.223 0.024 0.000 2.656 27 L HA 0.724 5.067 4.340 0.006 0.000 0.252 27 L C -0.895 175.964 176.870 -0.018 0.000 1.129 27 L CA -1.370 53.471 54.840 0.001 0.000 0.962 27 L CB 0.999 43.043 42.059 -0.025 0.000 1.565 27 L HN 0.270 nan 8.230 nan 0.000 0.389 28 N N -0.181 118.489 118.700 -0.048 0.000 2.509 28 N HA 0.662 5.405 4.740 0.006 0.000 0.287 28 N C -0.587 174.884 175.510 -0.064 0.000 1.121 28 N CA 0.068 53.089 53.050 -0.048 0.000 0.977 28 N CB 1.874 40.324 38.487 -0.062 0.000 1.167 28 N HN 0.948 nan 8.380 nan 0.000 0.476 29 G N 0.203 108.977 108.800 -0.044 0.000 2.569 29 G HA2 0.542 4.505 3.960 0.006 0.000 0.300 29 G HA3 0.542 4.505 3.960 0.006 0.000 0.300 29 G C -1.230 173.664 174.900 -0.010 0.000 1.269 29 G CA -0.532 44.541 45.100 -0.045 0.000 0.959 29 G HN 0.378 nan 8.290 nan 0.000 0.478 30 L N 1.195 122.420 121.223 0.003 0.000 2.280 30 L HA 0.408 4.752 4.340 0.006 0.000 0.287 30 L C -1.264 175.699 176.870 0.155 0.000 1.023 30 L CA -0.852 53.985 54.840 -0.005 0.000 0.819 30 L CB 1.344 43.282 42.059 -0.203 0.000 1.212 30 L HN 0.646 nan 8.230 nan 0.000 0.420 31 W N 7.975 129.231 121.300 -0.073 0.000 2.283 31 W HA 0.514 5.178 4.660 0.006 0.000 0.317 31 W C -1.685 174.795 176.519 -0.065 0.000 1.042 31 W CA -1.099 56.217 57.345 -0.049 0.000 1.348 31 W CB 0.538 29.970 29.460 -0.046 0.000 1.216 31 W HN 0.238 nan 8.180 nan 0.000 0.404 32 L N 8.251 129.517 121.223 0.071 0.000 2.349 32 L HA 0.302 4.646 4.340 0.006 0.000 0.278 32 L C 0.479 177.341 176.870 -0.013 0.000 0.996 32 L CA -0.757 53.996 54.840 -0.145 0.000 0.825 32 L CB 1.664 43.497 42.059 -0.377 0.000 1.243 32 L HN 0.414 nan 8.230 nan 0.000 0.412 33 D N 1.825 122.159 120.400 -0.109 0.000 3.845 33 D HA -0.277 4.366 4.640 0.006 0.000 0.144 33 D C 0.360 176.714 176.300 0.090 0.000 0.889 33 D CA 2.100 56.092 54.000 -0.014 0.000 1.096 33 D CB -0.304 40.547 40.800 0.084 0.000 0.515 33 D HN 0.935 nan 8.370 nan 0.000 0.525 34 D N 0.438 120.930 120.400 0.154 0.000 2.525 34 D HA 0.212 4.855 4.640 0.006 0.000 0.229 34 D C -0.390 176.010 176.300 0.167 0.000 1.202 34 D CA 0.002 54.139 54.000 0.228 0.000 0.828 34 D CB -0.020 40.860 40.800 0.134 0.000 1.008 34 D HN 0.115 nan 8.370 nan 0.000 0.493 35 T N -0.225 114.431 114.554 0.170 0.000 2.861 35 T HA 0.469 4.823 4.350 0.006 0.000 0.287 35 T C -0.475 174.209 174.700 -0.025 0.000 1.003 35 T CA -0.615 61.458 62.100 -0.045 0.000 0.977 35 T CB 2.434 71.177 68.868 -0.208 0.000 0.996 35 T HN -0.135 nan 8.240 nan 0.000 0.448 36 V N 3.753 123.542 119.914 -0.209 0.000 2.398 36 V HA 0.447 4.571 4.120 0.006 0.000 0.286 36 V C -1.130 174.754 176.094 -0.351 0.000 1.026 36 V CA -0.833 61.369 62.300 -0.163 0.000 0.868 36 V CB 0.750 32.455 31.823 -0.197 0.000 0.982 36 V HN 0.809 nan 8.190 nan 0.000 0.443 37 Y N 3.765 124.001 120.300 -0.105 0.000 2.360 37 Y HA 0.680 5.233 4.550 0.006 0.000 0.337 37 Y C 0.460 176.253 175.900 -0.178 0.000 1.039 37 Y CA -0.555 57.453 58.100 -0.153 0.000 1.109 37 Y CB 1.746 40.086 38.460 -0.200 0.000 1.201 37 Y HN 0.876 nan 8.280 nan 0.000 0.458 38 C N 1.531 120.794 119.300 -0.062 0.000 3.311 38 C HA 0.665 5.128 4.460 0.006 0.000 0.325 38 C C -3.098 171.800 174.990 -0.154 0.000 1.352 38 C CA -2.796 56.150 59.018 -0.121 0.000 1.308 38 C CB 1.698 29.370 27.740 -0.114 0.000 1.619 38 C HN 0.510 nan 8.230 nan 0.000 0.469 39 P HA 0.237 nan 4.420 nan 0.000 0.268 39 P C 0.718 177.971 177.300 -0.079 0.000 1.204 39 P CA 0.042 62.973 63.100 -0.282 0.000 0.768 39 P CB 0.450 31.817 31.700 -0.555 0.000 0.842 40 R N 3.400 123.874 120.500 -0.045 0.000 2.237 40 R HA -0.175 4.169 4.340 0.006 0.000 0.219 40 R C 1.695 178.064 176.300 0.114 0.000 1.080 40 R CA 0.989 57.064 56.100 -0.042 0.000 0.995 40 R CB -0.885 29.273 30.300 -0.237 0.000 0.875 40 R HN 0.542 nan 8.270 nan 0.000 0.462 41 H N 1.059 120.172 119.070 0.072 0.000 2.518 41 H HA -0.065 4.495 4.556 0.006 0.000 0.292 41 H C 1.701 177.123 175.328 0.157 0.000 1.068 41 H CA 1.294 57.482 56.048 0.233 0.000 1.275 41 H CB 0.354 30.210 29.762 0.156 0.000 1.375 41 H HN 0.183 nan 8.280 nan 0.000 0.563 42 V N 2.076 122.090 119.914 0.168 0.000 2.688 42 V HA -0.209 3.915 4.120 0.006 0.000 0.256 42 V C 2.234 178.377 176.094 0.081 0.000 1.084 42 V CA 1.744 64.115 62.300 0.119 0.000 1.103 42 V CB -0.613 31.275 31.823 0.109 0.000 0.688 42 V HN 0.548 nan 8.190 nan 0.000 0.480 43 I N -2.660 117.969 120.570 0.097 0.000 3.793 43 I HA 0.200 4.374 4.170 0.006 0.000 0.315 43 I C 0.798 176.875 176.117 -0.067 0.000 1.275 43 I CA -0.402 60.920 61.300 0.036 0.000 1.214 43 I CB -0.821 37.246 38.000 0.112 0.000 1.018 43 I HN 0.134 nan 8.210 nan 0.000 0.439 44 C N 2.628 121.836 119.300 -0.153 0.000 2.539 44 C HA 0.478 4.941 4.460 0.006 0.000 0.392 44 C C 1.371 176.269 174.990 -0.153 0.000 1.269 44 C CA -0.230 58.636 59.018 -0.252 0.000 2.250 44 C CB 0.775 28.195 27.740 -0.534 0.000 2.584 44 C HN 0.579 nan 8.230 nan 0.000 0.589 45 T N -0.156 114.325 114.554 -0.122 0.000 2.897 45 T HA 0.516 4.870 4.350 0.006 0.000 0.278 45 T C 0.981 175.655 174.700 -0.044 0.000 0.981 45 T CA -0.109 61.949 62.100 -0.070 0.000 0.973 45 T CB 1.083 69.913 68.868 -0.064 0.000 1.092 45 T HN 0.767 nan 8.240 nan 0.000 0.543 46 A N 0.405 123.215 122.820 -0.016 0.000 2.259 46 A HA -0.008 4.316 4.320 0.006 0.000 0.212 46 A C 1.706 179.290 177.584 0.001 0.000 1.178 46 A CA 1.022 53.063 52.037 0.007 0.000 0.734 46 A CB -0.667 18.339 19.000 0.010 0.000 0.774 46 A HN 0.864 nan 8.150 nan 0.000 0.481 47 E N -1.582 118.606 120.200 -0.019 0.000 2.676 47 E HA 0.075 4.429 4.350 0.006 0.000 0.222 47 E C -0.285 176.292 176.600 -0.040 0.000 0.968 47 E CA -0.021 56.366 56.400 -0.022 0.000 1.090 47 E CB -0.132 29.553 29.700 -0.024 0.000 1.066 47 E HN 0.387 nan 8.360 nan 0.000 0.496 48 D N 0.630 120.993 120.400 -0.061 0.000 2.366 48 D HA 0.190 4.834 4.640 0.006 0.000 0.205 48 D C 1.497 177.736 176.300 -0.101 0.000 1.022 48 D CA 0.308 54.245 54.000 -0.105 0.000 0.868 48 D CB 0.266 40.968 40.800 -0.163 0.000 0.953 48 D HN 0.182 nan 8.370 nan 0.000 0.514 49 M N 0.018 119.600 119.600 -0.031 0.000 2.557 49 M HA -0.057 4.427 4.480 0.006 0.000 0.259 49 M C 1.765 178.101 176.300 0.059 0.000 1.086 49 M CA 0.420 55.758 55.300 0.063 0.000 1.096 49 M CB 0.200 32.907 32.600 0.178 0.000 1.424 49 M HN -0.041 nan 8.290 nan 0.000 0.488 50 L N 0.228 121.462 121.223 0.017 0.000 2.007 50 L HA -0.056 4.288 4.340 0.006 0.000 0.205 50 L C 0.485 177.357 176.870 0.004 0.000 1.073 50 L CA 1.924 56.773 54.840 0.015 0.000 0.744 50 L CB -0.171 41.890 42.059 0.003 0.000 0.898 50 L HN 0.275 nan 8.230 nan 0.000 0.435 51 N N -0.676 118.008 118.700 -0.026 0.000 2.703 51 N HA 0.220 4.964 4.740 0.006 0.000 0.283 51 N C -2.600 172.853 175.510 -0.094 0.000 1.851 51 N CA -0.881 52.146 53.050 -0.038 0.000 0.826 51 N CB 0.898 39.369 38.487 -0.027 0.000 1.239 51 N HN 0.112 nan 8.380 nan 0.000 0.495 52 P HA 0.067 nan 4.420 nan 0.000 0.276 52 P C -1.023 176.072 177.300 -0.342 0.000 1.230 52 P CA -0.163 62.735 63.100 -0.336 0.000 0.776 52 P CB 0.852 32.193 31.700 -0.599 0.000 0.888 53 N N 2.564 121.107 118.700 -0.261 0.000 2.527 53 N HA 0.078 4.821 4.740 0.006 0.000 0.236 53 N C 0.392 175.817 175.510 -0.141 0.000 0.999 53 N CA -0.283 52.687 53.050 -0.134 0.000 0.935 53 N CB 0.272 38.722 38.487 -0.061 0.000 1.132 53 N HN 0.279 nan 8.380 nan 0.000 0.511 54 Y N 2.241 122.546 120.300 0.009 0.000 2.314 54 Y HA -0.111 4.443 4.550 0.006 0.000 0.293 54 Y C 1.709 177.622 175.900 0.022 0.000 1.129 54 Y CA 0.902 59.011 58.100 0.015 0.000 1.201 54 Y CB 0.414 38.893 38.460 0.031 0.000 0.999 54 Y HN 0.530 nan 8.280 nan 0.000 0.541 55 E N 0.128 120.425 120.200 0.161 0.000 2.051 55 E HA -0.216 4.138 4.350 0.006 0.000 0.192 55 E C 1.649 178.286 176.600 0.063 0.000 0.991 55 E CA 1.646 58.106 56.400 0.100 0.000 0.799 55 E CB -0.337 29.407 29.700 0.072 0.000 0.748 55 E HN 0.403 nan 8.360 nan 0.000 0.449 56 D N -0.359 120.059 120.400 0.029 0.000 2.117 56 D HA -0.073 4.570 4.640 0.006 0.000 0.198 56 D C 1.665 177.960 176.300 -0.008 0.000 0.982 56 D CA 0.741 54.742 54.000 0.002 0.000 0.828 56 D CB 0.054 40.841 40.800 -0.022 0.000 0.967 56 D HN 0.071 nan 8.370 nan 0.000 0.464 57 L N -0.207 121.003 121.223 -0.022 0.000 2.141 57 L HA -0.079 4.265 4.340 0.006 0.000 0.209 57 L C 2.164 179.041 176.870 0.011 0.000 1.094 57 L CA 0.312 55.130 54.840 -0.036 0.000 0.763 57 L CB -0.234 41.773 42.059 -0.087 0.000 0.908 57 L HN 0.192 nan 8.230 nan 0.000 0.437 58 L N -0.348 120.919 121.223 0.073 0.000 2.131 58 L HA -0.100 4.244 4.340 0.006 0.000 0.206 58 L C 2.213 179.149 176.870 0.111 0.000 1.087 58 L CA 1.356 56.269 54.840 0.120 0.000 0.767 58 L CB -0.309 41.858 42.059 0.179 0.000 0.917 58 L HN 0.072 nan 8.230 nan 0.000 0.441 59 I N -0.133 120.486 120.570 0.082 0.000 2.335 59 I HA -0.264 3.910 4.170 0.006 0.000 0.251 59 I C 2.318 178.462 176.117 0.045 0.000 1.129 59 I CA 1.403 62.747 61.300 0.073 0.000 1.402 59 I CB -0.303 37.724 38.000 0.045 0.000 1.069 59 I HN 0.235 nan 8.210 nan 0.000 0.424 60 R N 0.390 120.896 120.500 0.009 0.000 2.339 60 R HA 0.016 4.360 4.340 0.006 0.000 0.199 60 R C 0.146 176.403 176.300 -0.072 0.000 1.018 60 R CA 0.347 56.430 56.100 -0.029 0.000 1.036 60 R CB -0.150 30.123 30.300 -0.045 0.000 0.899 60 R HN 0.179 nan 8.270 nan 0.000 0.473 61 K N 0.974 121.330 120.400 -0.073 0.000 2.118 61 K HA 0.247 4.570 4.320 0.006 0.000 0.254 61 K C 0.236 176.752 176.600 -0.140 0.000 0.961 61 K CA -0.341 55.827 56.287 -0.199 0.000 0.876 61 K CB 1.901 34.214 32.500 -0.313 0.000 1.077 61 K HN -0.037 nan 8.250 nan 0.000 0.440 62 S N 0.230 115.761 115.700 -0.282 0.000 2.747 62 S HA 0.283 4.756 4.470 0.006 0.000 0.300 62 S C 0.824 175.319 174.600 -0.175 0.000 1.121 62 S CA -0.680 57.404 58.200 -0.193 0.000 0.995 62 S CB 0.917 63.840 63.200 -0.463 0.000 1.113 62 S HN 0.431 nan 8.310 nan 0.000 0.547 63 N N 1.712 120.465 118.700 0.088 0.000 2.149 63 N HA -0.145 4.598 4.740 0.006 0.000 0.188 63 N C 1.517 177.103 175.510 0.126 0.000 1.019 63 N CA 1.767 54.940 53.050 0.205 0.000 0.857 63 N CB -0.796 37.835 38.487 0.240 0.000 0.997 63 N HN 0.884 nan 8.380 nan 0.000 0.426 64 H N -1.540 117.558 119.070 0.047 0.000 2.547 64 H HA 0.323 4.883 4.556 0.006 0.000 0.266 64 H C 0.944 176.219 175.328 -0.087 0.000 0.988 64 H CA 0.259 56.306 56.048 -0.002 0.000 1.147 64 H CB -0.117 29.638 29.762 -0.011 0.000 1.365 64 H HN -0.030 nan 8.280 nan 0.000 0.589 65 S N 0.343 115.797 115.700 -0.410 0.000 2.447 65 S HA 0.019 4.493 4.470 0.006 0.000 0.233 65 S C 0.164 174.427 174.600 -0.563 0.000 1.006 65 S CA 0.440 58.309 58.200 -0.553 0.000 0.957 65 S CB -0.214 62.479 63.200 -0.844 0.000 0.773 65 S HN 0.256 nan 8.310 nan 0.000 0.507 66 F N 1.249 121.118 119.950 -0.136 0.000 2.415 66 F HA 0.530 5.060 4.527 0.006 0.000 0.348 66 F C -0.284 175.468 175.800 -0.079 0.000 1.119 66 F CA -1.132 56.800 58.000 -0.114 0.000 1.069 66 F CB 1.000 39.916 39.000 -0.140 0.000 1.124 66 F HN -0.059 nan 8.300 nan 0.000 0.472 67 L N 5.284 126.559 121.223 0.088 0.000 2.280 67 L HA 0.671 5.014 4.340 0.006 0.000 0.287 67 L C -1.081 175.792 176.870 0.005 0.000 1.023 67 L CA -0.577 54.280 54.840 0.028 0.000 0.819 67 L CB 1.172 43.233 42.059 0.003 0.000 1.212 67 L HN 0.365 nan 8.230 nan 0.000 0.420 68 V N 5.542 125.428 119.914 -0.046 0.000 2.409 68 V HA 0.501 4.625 4.120 0.006 0.000 0.291 68 V C -0.457 175.555 176.094 -0.136 0.000 1.020 68 V CA -0.548 61.684 62.300 -0.113 0.000 0.848 68 V CB 1.512 33.213 31.823 -0.203 0.000 0.990 68 V HN 0.769 nan 8.190 nan 0.000 0.430 69 Q N 3.464 123.198 119.800 -0.109 0.000 2.333 69 Q HA 0.747 5.091 4.340 0.006 0.000 0.268 69 Q C -0.453 175.494 176.000 -0.088 0.000 1.007 69 Q CA -0.568 55.181 55.803 -0.090 0.000 0.810 69 Q CB 2.494 31.209 28.738 -0.039 0.000 1.264 69 Q HN 0.823 nan 8.270 nan 0.000 0.452 70 A N 2.483 125.241 122.820 -0.102 0.000 2.412 70 A HA 0.706 5.030 4.320 0.006 0.000 0.334 70 A C 0.838 178.454 177.584 0.054 0.000 1.419 70 A CA 0.331 52.362 52.037 -0.011 0.000 0.930 70 A CB -0.178 18.804 19.000 -0.030 0.000 1.149 70 A HN 0.957 nan 8.150 nan 0.000 0.515 71 G N 2.492 111.328 108.800 0.060 0.000 2.574 71 G HA2 -0.402 3.562 3.960 0.006 0.000 0.301 71 G HA3 -0.402 3.562 3.960 0.006 0.000 0.301 71 G C 0.965 175.886 174.900 0.034 0.000 1.166 71 G CA 0.859 45.992 45.100 0.056 0.000 0.971 71 G HN 0.871 nan 8.290 nan 0.000 0.542 72 N N -0.460 118.260 118.700 0.033 0.000 2.236 72 N HA 0.329 5.073 4.740 0.006 0.000 0.196 72 N C 0.362 175.879 175.510 0.012 0.000 1.114 72 N CA 0.228 53.290 53.050 0.021 0.000 0.859 72 N CB 0.319 38.820 38.487 0.023 0.000 0.982 72 N HN 0.361 nan 8.380 nan 0.000 0.493 73 V N 1.655 121.577 119.914 0.013 0.000 2.498 73 V HA 0.134 4.258 4.120 0.006 0.000 0.279 73 V C 0.173 176.241 176.094 -0.042 0.000 1.048 73 V CA -0.328 61.971 62.300 -0.001 0.000 0.967 73 V CB 1.438 33.276 31.823 0.025 0.000 0.988 73 V HN 0.205 nan 8.190 nan 0.000 0.473 74 Q N 4.172 123.945 119.800 -0.045 0.000 2.296 74 Q HA 0.486 4.829 4.340 0.006 0.000 0.257 74 Q C -1.146 174.792 176.000 -0.102 0.000 0.942 74 Q CA -0.477 55.284 55.803 -0.071 0.000 0.939 74 Q CB 1.134 29.847 28.738 -0.043 0.000 1.198 74 Q HN 0.650 nan 8.270 nan 0.000 0.429 75 L N 3.347 124.464 121.223 -0.176 0.000 2.357 75 L HA 0.505 4.849 4.340 0.006 0.000 0.273 75 L C 0.205 176.994 176.870 -0.135 0.000 1.080 75 L CA -0.549 54.161 54.840 -0.217 0.000 0.803 75 L CB 1.141 42.930 42.059 -0.450 0.000 1.174 75 L HN 0.495 nan 8.230 nan 0.000 0.443 76 R N 1.503 121.949 120.500 -0.090 0.000 2.265 76 R HA 0.468 4.811 4.340 0.006 0.000 0.319 76 R C -1.155 175.123 176.300 -0.037 0.000 1.006 76 R CA -0.578 55.498 56.100 -0.040 0.000 0.880 76 R CB 1.379 31.672 30.300 -0.012 0.000 1.077 76 R HN 0.422 nan 8.270 nan 0.000 0.454 77 V N 7.542 127.452 119.914 -0.006 0.000 2.488 77 V HA 0.112 4.236 4.120 0.006 0.000 0.277 77 V C 1.116 177.238 176.094 0.047 0.000 1.046 77 V CA -0.029 62.273 62.300 0.004 0.000 0.986 77 V CB 1.038 32.882 31.823 0.034 0.000 0.989 77 V HN 0.825 nan 8.190 nan 0.000 0.475 78 I N 1.699 122.286 120.570 0.029 0.000 4.050 78 I HA 0.749 4.922 4.170 0.006 0.000 0.327 78 I C 0.489 176.627 176.117 0.036 0.000 1.473 78 I CA -0.104 61.221 61.300 0.041 0.000 1.124 78 I CB 0.672 38.685 38.000 0.022 0.000 1.129 78 I HN 0.637 nan 8.210 nan 0.000 0.428 79 G N 1.712 110.539 108.800 0.047 0.000 2.442 79 G HA2 0.465 4.429 3.960 0.006 0.000 0.296 79 G HA3 0.465 4.429 3.960 0.006 0.000 0.296 79 G C -1.727 173.187 174.900 0.024 0.000 1.564 79 G CA -0.520 44.581 45.100 0.001 0.000 0.828 79 G HN 0.518 nan 8.290 nan 0.000 0.571 80 H N -1.549 117.469 119.070 -0.086 0.000 3.085 80 H HA 0.833 5.393 4.556 0.006 0.000 0.356 80 H C -0.891 174.376 175.328 -0.101 0.000 1.178 80 H CA -0.410 55.545 56.048 -0.154 0.000 1.214 80 H CB 1.548 31.181 29.762 -0.215 0.000 1.881 80 H HN 1.249 nan 8.280 nan 0.000 0.538 81 S N 2.686 118.357 115.700 -0.050 0.000 2.607 81 S HA 0.523 4.996 4.470 0.006 0.000 0.273 81 S C -0.709 173.877 174.600 -0.023 0.000 1.148 81 S CA -1.097 57.077 58.200 -0.044 0.000 0.833 81 S CB 2.677 65.836 63.200 -0.067 0.000 1.130 81 S HN 0.743 nan 8.310 nan 0.000 0.470 82 M N 2.041 121.642 119.600 0.001 0.000 2.238 82 M HA 0.456 4.940 4.480 0.006 0.000 0.350 82 M C -0.903 175.390 176.300 -0.011 0.000 1.138 82 M CA -0.196 55.102 55.300 -0.004 0.000 1.040 82 M CB 1.417 34.033 32.600 0.025 0.000 1.639 82 M HN 0.877 nan 8.290 nan 0.000 0.451 83 Q N 5.376 125.165 119.800 -0.019 0.000 2.347 83 Q HA 0.293 4.636 4.340 0.006 0.000 0.265 83 Q C -0.488 175.492 176.000 -0.033 0.000 1.024 83 Q CA -0.490 55.306 55.803 -0.011 0.000 0.731 83 Q CB 0.772 29.520 28.738 0.015 0.000 1.245 83 Q HN 1.076 nan 8.270 nan 0.000 0.472 84 N N 1.496 120.176 118.700 -0.033 0.000 1.241 84 N HA -0.294 4.449 4.740 0.006 0.000 0.135 84 N C 0.174 175.640 175.510 -0.073 0.000 0.723 84 N CA 1.977 54.999 53.050 -0.047 0.000 0.950 84 N CB -1.180 37.270 38.487 -0.061 0.000 1.215 84 N HN 0.711 nan 8.380 nan 0.000 0.520 85 C N 1.849 121.094 119.300 -0.091 0.000 2.693 85 C HA 0.434 4.897 4.460 0.006 0.000 0.286 85 C C 0.940 175.901 174.990 -0.049 0.000 1.277 85 C CA -0.467 58.489 59.018 -0.103 0.000 1.705 85 C CB -1.489 26.210 27.740 -0.069 0.000 1.879 85 C HN 0.167 nan 8.230 nan 0.000 0.607 86 L N 0.625 121.812 121.223 -0.060 0.000 2.334 86 L HA 0.568 4.911 4.340 0.006 0.000 0.270 86 L C -0.271 176.561 176.870 -0.062 0.000 1.018 86 L CA -0.522 54.291 54.840 -0.046 0.000 0.811 86 L CB 1.044 43.087 42.059 -0.027 0.000 1.271 86 L HN 0.017 nan 8.230 nan 0.000 0.443 87 L N 2.004 123.176 121.223 -0.085 0.000 2.322 87 L HA 0.512 4.856 4.340 0.006 0.000 0.279 87 L C -0.173 176.589 176.870 -0.179 0.000 1.036 87 L CA -0.670 54.092 54.840 -0.129 0.000 0.807 87 L CB 1.276 43.220 42.059 -0.192 0.000 1.226 87 L HN 0.524 nan 8.230 nan 0.000 0.433 88 R N 4.297 124.673 120.500 -0.207 0.000 2.288 88 R HA 0.516 4.860 4.340 0.006 0.000 0.326 88 R C -1.244 174.879 176.300 -0.296 0.000 0.959 88 R CA -0.622 55.285 56.100 -0.321 0.000 0.834 88 R CB 1.304 31.451 30.300 -0.257 0.000 1.157 88 R HN 0.513 nan 8.270 nan 0.000 0.470 89 L N 3.115 124.130 121.223 -0.347 0.000 2.272 89 L HA 0.419 4.763 4.340 0.006 0.000 0.289 89 L C 0.434 177.176 176.870 -0.213 0.000 1.032 89 L CA -0.608 54.056 54.840 -0.293 0.000 0.810 89 L CB 1.197 43.038 42.059 -0.363 0.000 1.205 89 L HN 0.332 nan 8.230 nan 0.000 0.422 90 K N 3.368 123.688 120.400 -0.134 0.000 2.298 90 K HA 0.514 4.837 4.320 0.006 0.000 0.280 90 K C -0.600 175.961 176.600 -0.065 0.000 1.032 90 K CA -0.440 55.798 56.287 -0.082 0.000 0.958 90 K CB 1.293 33.764 32.500 -0.048 0.000 0.978 90 K HN 0.508 nan 8.250 nan 0.000 0.472 91 V N 0.319 120.210 119.914 -0.039 0.000 3.074 91 V HA 0.312 4.436 4.120 0.006 0.000 0.314 91 V C 0.246 176.349 176.094 0.014 0.000 1.117 91 V CA -0.697 61.573 62.300 -0.050 0.000 1.014 91 V CB 1.727 33.454 31.823 -0.160 0.000 1.057 91 V HN 0.895 nan 8.190 nan 0.000 0.438 92 D N -0.416 119.989 120.400 0.008 0.000 2.349 92 D HA 0.088 4.732 4.640 0.006 0.000 0.224 92 D C 0.499 176.844 176.300 0.075 0.000 1.029 92 D CA 0.254 54.276 54.000 0.036 0.000 0.879 92 D CB -0.015 40.798 40.800 0.021 0.000 0.906 92 D HN 0.620 nan 8.370 nan 0.000 0.528 93 T N -0.156 114.474 114.554 0.126 0.000 2.848 93 T HA 0.363 4.717 4.350 0.006 0.000 0.285 93 T C -0.731 174.207 174.700 0.398 0.000 0.995 93 T CA -0.715 61.525 62.100 0.233 0.000 0.970 93 T CB 1.941 70.976 68.868 0.279 0.000 0.976 93 T HN -0.057 nan 8.240 nan 0.000 0.441 94 S N 2.612 118.460 115.700 0.247 0.000 2.545 94 S HA 0.214 4.688 4.470 0.006 0.000 0.275 94 S C 0.329 174.896 174.600 -0.055 0.000 1.299 94 S CA -0.685 57.604 58.200 0.148 0.000 1.048 94 S CB 0.105 63.335 63.200 0.051 0.000 0.938 94 S HN 0.630 nan 8.310 nan 0.000 0.496 95 N N 5.239 123.597 118.700 -0.570 0.000 2.427 95 N HA 0.152 4.895 4.740 0.006 0.000 0.269 95 N C -1.411 173.769 175.510 -0.550 0.000 1.235 95 N CA -1.846 50.459 53.050 -1.242 0.000 0.934 95 N CB 1.099 38.477 38.487 -1.848 0.000 1.121 95 N HN 0.391 nan 8.380 nan 0.000 0.480 96 P HA -0.096 nan 4.420 nan 0.000 0.222 96 P C 0.040 177.238 177.300 -0.171 0.000 1.147 96 P CA 1.223 64.215 63.100 -0.181 0.000 0.790 96 P CB 0.333 31.973 31.700 -0.099 0.000 0.780 97 K N -0.599 119.658 120.400 -0.237 0.000 2.410 97 K HA 0.137 4.460 4.320 0.006 0.000 0.200 97 K C 0.153 176.659 176.600 -0.157 0.000 1.023 97 K CA -0.032 56.160 56.287 -0.160 0.000 1.149 97 K CB -0.092 32.329 32.500 -0.132 0.000 0.859 97 K HN 0.029 nan 8.250 nan 0.000 0.514 98 T N 4.594 119.030 114.554 -0.197 0.000 2.831 98 T HA 0.036 4.389 4.350 0.006 0.000 0.291 98 T C -1.837 172.851 174.700 -0.019 0.000 0.981 98 T CA -0.736 61.288 62.100 -0.126 0.000 1.174 98 T CB 0.377 69.180 68.868 -0.107 0.000 0.929 98 T HN 0.186 nan 8.240 nan 0.000 0.532 99 P HA 0.294 nan 4.420 nan 0.000 0.279 99 P C -0.284 177.101 177.300 0.143 0.000 1.276 99 P CA -0.919 62.214 63.100 0.056 0.000 0.801 99 P CB 0.883 32.599 31.700 0.026 0.000 1.127 100 K N 0.688 121.136 120.400 0.080 0.000 2.448 100 K HA 0.118 4.442 4.320 0.006 0.000 0.278 100 K C -0.691 175.982 176.600 0.121 0.000 1.009 100 K CA 0.131 56.455 56.287 0.061 0.000 0.995 100 K CB -0.157 32.347 32.500 0.007 0.000 0.917 100 K HN 0.571 nan 8.250 nan 0.000 0.481 101 Y N 0.438 120.713 120.300 -0.043 0.000 2.670 101 Y HA 0.534 5.088 4.550 0.006 0.000 0.334 101 Y C -1.684 174.171 175.900 -0.074 0.000 1.185 101 Y CA -1.263 56.817 58.100 -0.034 0.000 1.053 101 Y CB 1.172 39.715 38.460 0.138 0.000 1.298 101 Y HN 0.554 nan 8.280 nan 0.000 0.459 102 K N 0.920 121.369 120.400 0.083 0.000 2.555 102 K HA 0.553 4.876 4.320 0.006 0.000 0.279 102 K C -2.074 174.711 176.600 0.309 0.000 0.986 102 K CA -0.864 55.397 56.287 -0.043 0.000 0.880 102 K CB 2.466 34.916 32.500 -0.082 0.000 1.474 102 K HN 0.692 nan 8.250 nan 0.000 0.433 103 F N 1.474 121.520 119.950 0.160 0.000 2.415 103 F HA 0.445 4.975 4.527 0.006 0.000 0.348 103 F C 0.231 176.064 175.800 0.055 0.000 1.119 103 F CA -1.198 56.875 58.000 0.121 0.000 1.069 103 F CB 2.191 41.222 39.000 0.052 0.000 1.124 103 F HN 0.301 nan 8.300 nan 0.000 0.472 104 V N 1.442 121.503 119.914 0.245 0.000 2.876 104 V HA 0.604 4.728 4.120 0.006 0.000 0.312 104 V C -0.908 175.259 176.094 0.121 0.000 1.085 104 V CA -1.189 61.191 62.300 0.134 0.000 0.945 104 V CB 1.983 33.853 31.823 0.079 0.000 1.017 104 V HN 0.860 nan 8.190 nan 0.000 0.428 105 R N 2.776 123.344 120.500 0.112 0.000 2.215 105 R HA 0.620 4.963 4.340 0.006 0.000 0.336 105 R C -0.850 175.574 176.300 0.206 0.000 0.996 105 R CA -0.674 55.529 56.100 0.172 0.000 0.847 105 R CB 1.168 31.521 30.300 0.088 0.000 1.127 105 R HN 0.855 nan 8.270 nan 0.000 0.465 106 I N 2.703 123.421 120.570 0.247 0.000 2.720 106 I HA 0.028 4.201 4.170 0.006 0.000 0.287 106 I C 0.066 176.274 176.117 0.151 0.000 1.090 106 I CA 0.241 61.606 61.300 0.108 0.000 1.384 106 I CB 1.245 39.228 38.000 -0.029 0.000 1.420 106 I HN 0.557 nan 8.210 nan 0.000 0.575 107 Q N 6.261 126.123 119.800 0.103 0.000 2.227 107 Q HA 0.416 4.760 4.340 0.006 0.000 0.245 107 Q C -2.260 173.788 176.000 0.079 0.000 0.926 107 Q CA -1.914 53.960 55.803 0.118 0.000 0.895 107 Q CB 0.548 29.347 28.738 0.102 0.000 1.230 107 Q HN 0.336 nan 8.270 nan 0.000 0.450 108 P HA -0.003 nan 4.420 nan 0.000 0.266 108 P C 0.662 177.966 177.300 0.007 0.000 1.193 108 P CA 1.102 64.212 63.100 0.018 0.000 0.770 108 P CB 0.372 32.055 31.700 -0.028 0.000 0.836 109 G N 0.745 109.530 108.800 -0.024 0.000 2.299 109 G HA2 -0.235 3.729 3.960 0.006 0.000 0.237 109 G HA3 -0.235 3.729 3.960 0.006 0.000 0.237 109 G C 0.115 175.007 174.900 -0.014 0.000 1.027 109 G CA -0.265 44.815 45.100 -0.032 0.000 0.619 109 G HN 0.592 nan 8.290 nan 0.000 0.513 110 Q N 1.335 121.144 119.800 0.016 0.000 2.354 110 Q HA 0.526 4.869 4.340 0.006 0.000 0.244 110 Q C 0.546 176.575 176.000 0.049 0.000 0.969 110 Q CA 0.575 56.402 55.803 0.040 0.000 0.885 110 Q CB 1.034 29.803 28.738 0.052 0.000 1.241 110 Q HN 0.553 nan 8.270 nan 0.000 0.461 111 T N -1.247 113.336 114.554 0.049 0.000 2.950 111 T HA 0.796 5.150 4.350 0.006 0.000 0.288 111 T C -0.540 174.231 174.700 0.118 0.000 1.035 111 T CA -0.748 61.331 62.100 -0.036 0.000 1.028 111 T CB 0.787 69.592 68.868 -0.104 0.000 1.109 111 T HN 0.535 nan 8.240 nan 0.000 0.514 112 F N -2.055 117.821 119.950 -0.122 0.000 2.741 112 F HA 0.747 5.278 4.527 0.007 0.000 0.313 112 F C -0.917 174.737 175.800 -0.244 0.000 1.153 112 F CA -1.340 56.573 58.000 -0.146 0.000 0.931 112 F CB 0.957 39.868 39.000 -0.149 0.000 1.335 112 F HN 0.546 nan 8.300 nan 0.000 0.460 113 S N 1.087 116.653 115.700 -0.223 0.000 2.525 113 S HA 0.663 5.136 4.470 0.006 0.000 0.278 113 S C -0.696 173.676 174.600 -0.380 0.000 1.234 113 S CA -0.692 57.217 58.200 -0.485 0.000 1.058 113 S CB 1.580 64.319 63.200 -0.768 0.000 0.983 113 S HN 0.526 nan 8.310 nan 0.000 0.495 114 V N 4.001 123.681 119.914 -0.389 0.000 2.398 114 V HA 0.349 4.472 4.120 0.006 0.000 0.286 114 V C -0.435 175.537 176.094 -0.203 0.000 1.026 114 V CA -0.710 61.440 62.300 -0.249 0.000 0.868 114 V CB 1.379 32.821 31.823 -0.634 0.000 0.982 114 V HN 0.702 nan 8.190 nan 0.000 0.443 115 L N 5.977 127.301 121.223 0.169 0.000 2.288 115 L HA 0.689 5.033 4.340 0.006 0.000 0.283 115 L C 0.664 177.590 176.870 0.094 0.000 1.072 115 L CA -0.045 54.883 54.840 0.147 0.000 0.862 115 L CB 0.502 42.709 42.059 0.246 0.000 1.245 115 L HN 0.731 nan 8.230 nan 0.000 0.432 116 A N 4.471 127.309 122.820 0.029 0.000 2.488 116 A HA 0.476 4.800 4.320 0.006 0.000 0.249 116 A C -0.222 177.388 177.584 0.043 0.000 1.083 116 A CA -0.083 52.008 52.037 0.091 0.000 0.768 116 A CB -0.236 18.852 19.000 0.147 0.000 1.017 116 A HN 0.794 nan 8.150 nan 0.000 0.496 117 C N 1.312 120.520 119.300 -0.153 0.000 2.797 117 C HA 0.722 5.185 4.460 0.006 0.000 0.306 117 C C -1.218 173.461 174.990 -0.519 0.000 1.207 117 C CA -0.602 58.325 59.018 -0.153 0.000 1.507 117 C CB 0.990 28.703 27.740 -0.045 0.000 2.028 117 C HN 0.801 nan 8.230 nan 0.000 0.475 118 Y N 0.901 121.256 120.300 0.093 0.000 2.386 118 Y HA 0.345 4.899 4.550 0.006 0.000 0.334 118 Y C 0.584 176.519 175.900 0.058 0.000 1.002 118 Y CA -0.609 57.537 58.100 0.078 0.000 1.068 118 Y CB 0.950 39.456 38.460 0.078 0.000 1.203 118 Y HN 0.908 nan 8.280 nan 0.000 0.443 119 N N 1.518 120.312 118.700 0.157 0.000 2.725 119 N HA -0.229 4.514 4.740 0.006 0.000 0.249 119 N C 0.981 176.534 175.510 0.072 0.000 1.103 119 N CA 0.932 54.042 53.050 0.101 0.000 0.707 119 N CB -0.867 37.685 38.487 0.109 0.000 1.043 119 N HN 1.237 nan 8.380 nan 0.000 0.553 120 G N -1.997 106.835 108.800 0.054 0.000 2.179 120 G HA2 -0.335 3.629 3.960 0.006 0.000 0.260 120 G HA3 -0.335 3.629 3.960 0.006 0.000 0.260 120 G C -0.034 174.904 174.900 0.064 0.000 0.977 120 G CA 0.419 45.546 45.100 0.045 0.000 0.641 120 G HN 0.490 nan 8.290 nan 0.000 0.533 121 S N 2.129 117.881 115.700 0.088 0.000 2.438 121 S HA 0.574 5.047 4.470 0.006 0.000 0.316 121 S C -2.234 172.436 174.600 0.116 0.000 1.084 121 S CA -0.981 57.279 58.200 0.099 0.000 1.107 121 S CB 2.173 65.437 63.200 0.107 0.000 0.981 121 S HN 0.185 nan 8.310 nan 0.000 0.466 122 P HA 0.100 nan 4.420 nan 0.000 0.266 122 P C 0.380 177.761 177.300 0.135 0.000 1.195 122 P CA 0.182 63.345 63.100 0.104 0.000 0.768 122 P CB 0.788 32.540 31.700 0.085 0.000 0.838 123 S N 1.522 117.322 115.700 0.167 0.000 2.741 123 S HA 0.451 4.925 4.470 0.006 0.000 0.245 123 S C 0.478 175.171 174.600 0.157 0.000 1.083 123 S CA 0.655 58.973 58.200 0.198 0.000 0.873 123 S CB -0.004 63.415 63.200 0.364 0.000 0.814 123 S HN 0.599 nan 8.310 nan 0.000 0.476 124 G N 0.080 108.971 108.800 0.151 0.000 2.523 124 G HA2 0.532 4.495 3.960 0.006 0.000 0.291 124 G HA3 0.532 4.495 3.960 0.006 0.000 0.291 124 G C -2.159 172.802 174.900 0.103 0.000 1.450 124 G CA 0.007 45.188 45.100 0.134 0.000 0.790 124 G HN 0.710 nan 8.290 nan 0.000 0.496 125 V N 0.670 120.640 119.914 0.093 0.000 2.841 125 V HA 0.928 5.051 4.120 0.006 0.000 0.310 125 V C -1.561 174.550 176.094 0.029 0.000 1.090 125 V CA -0.783 61.515 62.300 -0.003 0.000 0.930 125 V CB 1.582 33.440 31.823 0.059 0.000 1.014 125 V HN 1.508 nan 8.190 nan 0.000 0.425 126 Y N 2.578 122.820 120.300 -0.096 0.000 2.656 126 Y HA 0.797 5.351 4.550 0.007 0.000 0.334 126 Y C -0.943 174.818 175.900 -0.233 0.000 1.179 126 Y CA -1.274 56.728 58.100 -0.163 0.000 1.050 126 Y CB 1.437 39.783 38.460 -0.189 0.000 1.308 126 Y HN 0.583 nan 8.280 nan 0.000 0.456 127 Q N 0.874 120.634 119.800 -0.067 0.000 2.230 127 Q HA 0.695 5.039 4.340 0.006 0.000 0.253 127 Q C -1.589 174.255 176.000 -0.260 0.000 0.919 127 Q CA -0.121 55.537 55.803 -0.241 0.000 0.908 127 Q CB 1.553 30.135 28.738 -0.260 0.000 1.245 127 Q HN 0.886 nan 8.270 nan 0.000 0.437 128 C N 2.327 121.328 119.300 -0.497 0.000 2.712 128 C HA 0.953 5.416 4.460 0.006 0.000 0.308 128 C C -0.707 173.881 174.990 -0.670 0.000 1.201 128 C CA -0.572 58.093 59.018 -0.588 0.000 1.554 128 C CB 1.522 28.752 27.740 -0.850 0.000 2.117 128 C HN 0.920 nan 8.230 nan 0.000 0.480 129 A N 2.870 125.418 122.820 -0.453 0.000 2.324 129 A HA 0.745 5.069 4.320 0.006 0.000 0.330 129 A C -0.386 177.064 177.584 -0.224 0.000 1.165 129 A CA -0.456 51.388 52.037 -0.322 0.000 0.813 129 A CB 0.705 19.566 19.000 -0.232 0.000 1.197 129 A HN 0.905 nan 8.150 nan 0.000 0.484 130 M N 3.539 123.093 119.600 -0.076 0.000 2.292 130 M HA 0.193 4.676 4.480 0.006 0.000 0.342 130 M C 0.344 176.615 176.300 -0.049 0.000 1.538 130 M CA -0.109 55.189 55.300 -0.003 0.000 1.163 130 M CB -0.295 32.321 32.600 0.026 0.000 1.823 130 M HN 0.604 nan 8.290 nan 0.000 0.462 131 R N 5.790 126.262 120.500 -0.047 0.000 2.694 131 R HA 0.159 4.503 4.340 0.006 0.000 0.268 131 R C -1.725 174.506 176.300 -0.116 0.000 1.061 131 R CA -1.739 54.318 56.100 -0.071 0.000 1.133 131 R CB -0.783 29.492 30.300 -0.042 0.000 1.020 131 R HN 0.459 nan 8.270 nan 0.000 0.475 132 P HA -0.163 nan 4.420 nan 0.000 0.217 132 P C 0.567 177.659 177.300 -0.346 0.000 1.148 132 P CA 1.437 64.419 63.100 -0.195 0.000 0.834 132 P CB 0.103 31.740 31.700 -0.106 0.000 0.783 133 N N -1.584 117.011 118.700 -0.175 0.000 2.362 133 N HA -0.121 4.623 4.740 0.006 0.000 0.204 133 N C 0.021 175.609 175.510 0.129 0.000 1.166 133 N CA -0.007 53.015 53.050 -0.047 0.000 0.831 133 N CB -1.396 37.139 38.487 0.080 0.000 1.008 133 N HN 0.273 nan 8.380 nan 0.000 0.472 134 H N -1.845 117.347 119.070 0.205 0.000 2.992 134 H HA -0.155 4.405 4.556 0.006 0.000 0.266 134 H C -0.273 175.282 175.328 0.378 0.000 1.200 134 H CA 1.321 57.542 56.048 0.289 0.000 1.135 134 H CB -2.595 27.379 29.762 0.352 0.000 1.282 134 H HN 0.650 nan 8.280 nan 0.000 0.351 135 T N -1.115 113.633 114.554 0.323 0.000 2.948 135 T HA 0.747 5.101 4.350 0.006 0.000 0.285 135 T C 0.765 175.547 174.700 0.137 0.000 1.019 135 T CA -0.665 61.576 62.100 0.235 0.000 1.013 135 T CB 2.932 71.880 68.868 0.134 0.000 1.117 135 T HN 0.389 nan 8.240 nan 0.000 0.533 136 I N -2.002 118.653 120.570 0.142 0.000 2.689 136 I HA 0.594 4.768 4.170 0.006 0.000 0.299 136 I C -0.691 175.493 176.117 0.112 0.000 1.059 136 I CA -1.404 59.932 61.300 0.060 0.000 1.055 136 I CB 2.220 40.208 38.000 -0.021 0.000 1.243 136 I HN 0.514 nan 8.210 nan 0.000 0.425 137 K N 4.710 125.120 120.400 0.016 0.000 2.142 137 K HA 0.390 4.714 4.320 0.006 0.000 0.250 137 K C 0.323 176.937 176.600 0.023 0.000 1.148 137 K CA -0.247 56.055 56.287 0.025 0.000 1.040 137 K CB 0.812 33.272 32.500 -0.066 0.000 1.569 137 K HN 0.884 nan 8.250 nan 0.000 0.361 138 G N 0.188 109.138 108.800 0.251 0.000 2.583 138 G HA2 0.215 4.179 3.960 0.006 0.000 0.280 138 G HA3 0.215 4.179 3.960 0.006 0.000 0.280 138 G C -0.879 173.815 174.900 -0.344 0.000 1.376 138 G CA -0.471 44.548 45.100 -0.133 0.000 1.043 138 G HN 0.312 nan 8.290 nan 0.000 0.538 139 S N -0.698 114.518 115.700 -0.806 0.000 2.774 139 S HA 0.702 5.176 4.470 0.006 0.000 0.297 139 S C -1.530 172.720 174.600 -0.583 0.000 1.143 139 S CA -0.676 57.189 58.200 -0.559 0.000 1.090 139 S CB -0.205 62.620 63.200 -0.624 0.000 1.019 139 S HN 0.339 nan 8.310 nan 0.000 0.482 140 F N 3.801 123.704 119.950 -0.079 0.000 2.596 140 F HA 0.562 5.093 4.527 0.006 0.000 0.311 140 F C -0.318 175.585 175.800 0.171 0.000 1.116 140 F CA -0.902 57.089 58.000 -0.016 0.000 0.957 140 F CB 1.646 40.430 39.000 -0.361 0.000 1.250 140 F HN 0.289 nan 8.300 nan 0.000 0.444 141 L N 1.023 122.563 121.223 0.529 0.000 2.260 141 L HA 0.492 4.836 4.340 0.006 0.000 0.265 141 L C -0.398 176.718 176.870 0.411 0.000 1.015 141 L CA -1.284 53.776 54.840 0.367 0.000 0.826 141 L CB 1.601 43.766 42.059 0.176 0.000 1.373 141 L HN 0.548 nan 8.230 nan 0.000 0.450 142 N N 0.282 119.140 118.700 0.263 0.000 2.292 142 N HA 0.192 4.935 4.740 0.006 0.000 0.258 142 N C 0.730 176.430 175.510 0.316 0.000 1.261 142 N CA 1.165 54.350 53.050 0.224 0.000 0.845 142 N CB 0.258 38.830 38.487 0.141 0.000 1.064 142 N HN 0.900 nan 8.380 nan 0.000 0.471 143 G N 0.240 109.184 108.800 0.240 0.000 2.175 143 G HA2 -0.331 3.633 3.960 0.006 0.000 0.244 143 G HA3 -0.331 3.633 3.960 0.006 0.000 0.244 143 G C 0.836 175.800 174.900 0.107 0.000 0.982 143 G CA 0.386 45.621 45.100 0.224 0.000 0.641 143 G HN 0.674 nan 8.290 nan 0.000 0.527 144 S N -1.355 114.373 115.700 0.047 0.000 2.562 144 S HA 0.266 4.740 4.470 0.006 0.000 0.221 144 S C 1.185 175.709 174.600 -0.128 0.000 0.975 144 S CA 0.577 58.635 58.200 -0.238 0.000 0.918 144 S CB -0.044 63.132 63.200 -0.040 0.000 0.772 144 S HN 0.758 nan 8.310 nan 0.000 0.531 145 C N 2.369 121.627 119.300 -0.070 0.000 2.632 145 C HA 0.657 5.121 4.460 0.006 0.000 0.415 145 C C 1.767 176.635 174.990 -0.204 0.000 1.332 145 C CA 0.488 59.404 59.018 -0.171 0.000 1.874 145 C CB -0.375 27.194 27.740 -0.284 0.000 2.596 145 C HN 0.876 nan 8.230 nan 0.000 0.590 146 G N 2.965 111.618 108.800 -0.246 0.000 2.201 146 G HA2 -0.186 3.777 3.960 0.006 0.000 0.212 146 G HA3 -0.186 3.777 3.960 0.006 0.000 0.212 146 G C 0.224 175.056 174.900 -0.114 0.000 0.994 146 G CA 0.109 45.082 45.100 -0.211 0.000 0.644 146 G HN 0.717 nan 8.290 nan 0.000 0.508 147 S N 0.316 115.977 115.700 -0.065 0.000 2.558 147 S HA 0.461 4.935 4.470 0.006 0.000 0.288 147 S C 0.714 175.393 174.600 0.130 0.000 1.318 147 S CA 0.360 58.589 58.200 0.048 0.000 1.056 147 S CB 1.613 64.891 63.200 0.129 0.000 0.853 147 S HN 1.609 nan 8.310 nan 0.000 0.505 148 V N 0.488 120.522 119.914 0.200 0.000 2.881 148 V HA 1.012 5.135 4.120 0.006 0.000 0.316 148 V C 0.366 176.756 176.094 0.494 0.000 1.070 148 V CA -0.889 61.584 62.300 0.288 0.000 0.976 148 V CB 1.513 33.471 31.823 0.225 0.000 1.038 148 V HN 0.825 nan 8.190 nan 0.000 0.446 149 G N 1.960 111.075 108.800 0.525 0.000 2.388 149 G HA2 0.830 4.794 3.960 0.006 0.000 0.330 149 G HA3 0.830 4.794 3.960 0.006 0.000 0.330 149 G C -1.193 173.958 174.900 0.418 0.000 1.142 149 G CA -0.625 44.763 45.100 0.481 0.000 0.908 149 G HN 1.509 nan 8.290 nan 0.000 0.473 150 F N -0.675 119.373 119.950 0.163 0.000 2.713 150 F HA 0.619 5.150 4.527 0.007 0.000 0.311 150 F C -1.082 174.711 175.800 -0.011 0.000 1.141 150 F CA -1.560 56.423 58.000 -0.028 0.000 0.939 150 F CB 1.420 40.292 39.000 -0.214 0.000 1.325 150 F HN 0.329 nan 8.300 nan 0.000 0.453 151 N N 1.114 119.748 118.700 -0.109 0.000 2.265 151 N HA 0.669 5.413 4.740 0.006 0.000 0.300 151 N C -1.615 173.523 175.510 -0.621 0.000 1.148 151 N CA -0.546 52.237 53.050 -0.445 0.000 0.772 151 N CB 2.963 41.278 38.487 -0.285 0.000 1.434 151 N HN 0.619 nan 8.380 nan 0.000 0.481 152 I N 0.799 120.541 120.570 -1.379 0.000 2.465 152 I HA 0.271 4.445 4.170 0.006 0.000 0.291 152 I C -1.017 174.726 176.117 -0.624 0.000 1.014 152 I CA -0.773 60.076 61.300 -0.753 0.000 1.093 152 I CB 1.691 39.429 38.000 -0.437 0.000 1.267 152 I HN 0.408 nan 8.210 nan 0.000 0.431 153 D N 6.265 126.416 120.400 -0.415 0.000 2.446 153 D HA 0.500 5.143 4.640 0.006 0.000 0.251 153 D C -0.341 175.643 176.300 -0.527 0.000 1.137 153 D CA -0.422 53.252 54.000 -0.543 0.000 0.890 153 D CB 0.697 41.205 40.800 -0.486 0.000 1.071 153 D HN 0.554 nan 8.370 nan 0.000 0.528 154 Y N 1.068 121.382 120.300 0.023 0.000 2.819 154 Y HA -0.463 4.091 4.550 0.006 0.000 0.471 154 Y C 1.709 177.613 175.900 0.007 0.000 1.144 154 Y CA 1.501 59.617 58.100 0.026 0.000 2.720 154 Y CB -1.070 37.401 38.460 0.019 0.000 1.169 154 Y HN 0.523 nan 8.280 nan 0.000 0.619 155 D N 0.258 120.773 120.400 0.193 0.000 2.369 155 D HA 0.121 4.764 4.640 0.006 0.000 0.211 155 D C 0.048 176.363 176.300 0.024 0.000 1.077 155 D CA 0.655 54.703 54.000 0.080 0.000 0.842 155 D CB -0.035 40.808 40.800 0.070 0.000 0.947 155 D HN 0.306 nan 8.370 nan 0.000 0.509 156 C N 1.686 120.991 119.300 0.008 0.000 2.307 156 C HA 0.500 4.963 4.460 0.006 0.000 0.340 156 C C 0.111 175.024 174.990 -0.128 0.000 1.275 156 C CA -0.442 58.553 59.018 -0.039 0.000 1.811 156 C CB 0.089 27.820 27.740 -0.016 0.000 2.372 156 C HN 0.091 nan 8.230 nan 0.000 0.531 157 V N 7.189 127.014 119.914 -0.148 0.000 2.385 157 V HA 0.258 4.382 4.120 0.006 0.000 0.269 157 V C 0.519 176.428 176.094 -0.308 0.000 1.043 157 V CA 0.232 62.336 62.300 -0.328 0.000 0.906 157 V CB 1.282 32.750 31.823 -0.592 0.000 0.995 157 V HN 0.965 nan 8.190 nan 0.000 0.467 158 S N 6.046 121.597 115.700 -0.248 0.000 2.415 158 S HA 0.509 4.983 4.470 0.006 0.000 0.313 158 S C -0.300 174.274 174.600 -0.044 0.000 1.067 158 S CA -0.338 57.807 58.200 -0.090 0.000 1.099 158 S CB -0.222 62.928 63.200 -0.083 0.000 0.991 158 S HN 0.451 nan 8.310 nan 0.000 0.491 159 F N 1.827 121.900 119.950 0.204 0.000 2.456 159 F HA 0.199 4.729 4.527 0.006 0.000 0.358 159 F C 1.575 177.414 175.800 0.064 0.000 1.095 159 F CA -0.679 57.415 58.000 0.157 0.000 1.216 159 F CB 0.455 39.542 39.000 0.146 0.000 1.125 159 F HN 0.700 nan 8.300 nan 0.000 0.549 160 C N 1.327 120.715 119.300 0.146 0.000 3.882 160 C HA 0.412 4.876 4.460 0.006 0.000 0.340 160 C C -0.538 174.474 174.990 0.037 0.000 1.563 160 C CA -0.744 58.291 59.018 0.028 0.000 1.870 160 C CB -1.131 26.544 27.740 -0.109 0.000 2.795 160 C HN 0.718 nan 8.230 nan 0.000 0.692 161 Y N 1.303 121.510 120.300 -0.155 0.000 2.479 161 Y HA 0.700 5.253 4.550 0.007 0.000 0.338 161 Y C -1.067 174.826 175.900 -0.013 0.000 1.055 161 Y CA -1.028 57.011 58.100 -0.100 0.000 1.023 161 Y CB 1.574 39.825 38.460 -0.348 0.000 1.287 161 Y HN 0.287 nan 8.280 nan 0.000 0.447 162 M N 5.882 125.128 119.600 -0.590 0.000 2.326 162 M HA 0.346 4.830 4.480 0.006 0.000 0.306 162 M C -1.907 173.956 176.300 -0.727 0.000 1.054 162 M CA -0.780 54.235 55.300 -0.476 0.000 0.922 162 M CB 1.113 33.516 32.600 -0.329 0.000 1.632 162 M HN 0.946 nan 8.290 nan 0.000 0.436 163 H N 3.015 121.756 119.070 -0.548 0.000 2.610 163 H HA 0.329 4.889 4.556 0.006 0.000 0.336 163 H C -0.328 174.784 175.328 -0.361 0.000 1.087 163 H CA 0.846 56.634 56.048 -0.432 0.000 1.405 163 H CB 0.649 30.132 29.762 -0.465 0.000 1.460 163 H HN 0.739 nan 8.280 nan 0.000 0.538 164 H N 3.352 121.894 119.070 -0.878 0.000 2.824 164 H HA 0.209 4.768 4.556 0.006 0.000 0.238 164 H C -0.251 174.748 175.328 -0.550 0.000 0.931 164 H CA 0.256 55.962 56.048 -0.571 0.000 1.090 164 H CB 0.925 30.536 29.762 -0.252 0.000 1.433 164 H HN 0.476 nan 8.280 nan 0.000 0.437 165 M N 0.281 119.651 119.600 -0.383 0.000 2.578 165 M HA 0.259 4.743 4.480 0.006 0.000 0.276 165 M C -1.164 175.198 176.300 0.105 0.000 1.245 165 M CA -0.601 54.629 55.300 -0.117 0.000 0.871 165 M CB 3.455 36.054 32.600 -0.002 0.000 1.722 165 M HN -0.098 nan 8.290 nan 0.000 0.473 166 E N 1.619 121.904 120.200 0.142 0.000 2.166 166 E HA 0.656 5.010 4.350 0.006 0.000 0.275 166 E C -1.629 174.967 176.600 -0.007 0.000 0.941 166 E CA -0.532 55.953 56.400 0.142 0.000 0.784 166 E CB 1.285 31.106 29.700 0.202 0.000 1.115 166 E HN 0.604 nan 8.360 nan 0.000 0.399 167 L N 5.349 126.517 121.223 -0.092 0.000 2.454 167 L HA 0.284 4.628 4.340 0.006 0.000 0.256 167 L C -1.555 175.279 176.870 -0.059 0.000 1.136 167 L CA -1.885 52.896 54.840 -0.098 0.000 0.804 167 L CB 0.556 42.516 42.059 -0.166 0.000 1.181 167 L HN 0.579 nan 8.230 nan 0.000 0.469 168 P HA -0.133 nan 4.420 nan 0.000 0.219 168 P C 1.035 178.323 177.300 -0.020 0.000 1.146 168 P CA 1.103 64.196 63.100 -0.012 0.000 0.808 168 P CB -0.006 31.697 31.700 0.005 0.000 0.779 169 T N -5.558 108.976 114.554 -0.034 0.000 3.129 169 T HA 0.346 4.700 4.350 0.006 0.000 0.251 169 T C 1.509 176.172 174.700 -0.062 0.000 1.117 169 T CA 0.383 62.462 62.100 -0.035 0.000 1.034 169 T CB -0.673 68.179 68.868 -0.026 0.000 0.968 169 T HN 0.232 nan 8.240 nan 0.000 0.526 170 G N 1.003 109.747 108.800 -0.092 0.000 2.176 170 G HA2 -0.248 3.715 3.960 0.006 0.000 0.253 170 G HA3 -0.248 3.715 3.960 0.006 0.000 0.253 170 G C 0.206 174.910 174.900 -0.326 0.000 0.979 170 G CA 0.121 45.141 45.100 -0.134 0.000 0.641 170 G HN 1.299 nan 8.290 nan 0.000 0.530 171 V N -2.453 117.275 119.914 -0.310 0.000 3.295 171 V HA 0.905 5.028 4.120 0.006 0.000 0.308 171 V C 0.300 176.082 176.094 -0.519 0.000 1.068 171 V CA -0.936 61.139 62.300 -0.375 0.000 1.062 171 V CB 1.235 32.983 31.823 -0.125 0.000 1.162 171 V HN 0.360 nan 8.190 nan 0.000 0.456 172 H N 0.178 119.338 119.070 0.150 0.000 2.679 172 H HA 0.899 5.459 4.556 0.006 0.000 0.367 172 H C -0.128 175.353 175.328 0.255 0.000 1.162 172 H CA 0.144 56.362 56.048 0.284 0.000 1.181 172 H CB 1.927 31.980 29.762 0.486 0.000 1.693 172 H HN 1.175 nan 8.280 nan 0.000 0.538 173 A N 1.223 124.291 122.820 0.413 0.000 2.498 173 A HA 0.852 5.175 4.320 0.006 0.000 0.298 173 A C -0.382 177.458 177.584 0.427 0.000 1.075 173 A CA -0.003 52.251 52.037 0.361 0.000 0.714 173 A CB 1.699 20.656 19.000 -0.072 0.000 1.299 173 A HN 0.899 nan 8.150 nan 0.000 0.407 174 G N -0.694 108.328 108.800 0.369 0.000 2.570 174 G HA2 0.757 4.721 3.960 0.006 0.000 0.310 174 G HA3 0.757 4.721 3.960 0.006 0.000 0.310 174 G C -0.482 174.075 174.900 -0.573 0.000 1.266 174 G CA 0.399 45.313 45.100 -0.311 0.000 0.825 174 G HN 1.642 nan 8.290 nan 0.000 0.483 175 T N -1.697 112.387 114.554 -0.783 0.000 2.926 175 T HA 0.648 5.002 4.350 0.006 0.000 0.289 175 T C -0.268 174.169 174.700 -0.438 0.000 1.054 175 T CA 0.024 61.683 62.100 -0.735 0.000 1.015 175 T CB 1.910 70.235 68.868 -0.904 0.000 1.167 175 T HN 0.807 nan 8.240 nan 0.000 0.526 176 D N 0.341 120.403 120.400 -0.563 0.000 2.398 176 D HA 0.104 4.748 4.640 0.006 0.000 0.264 176 D C 0.913 176.989 176.300 -0.373 0.000 1.263 176 D CA -0.918 52.877 54.000 -0.342 0.000 1.037 176 D CB 0.132 40.717 40.800 -0.358 0.000 1.101 176 D HN 0.303 nan 8.370 nan 0.000 0.551 177 L N -0.504 120.453 121.223 -0.444 0.000 2.629 177 L HA 0.125 4.469 4.340 0.006 0.000 0.230 177 L C 1.096 177.594 176.870 -0.620 0.000 1.151 177 L CA 0.690 55.058 54.840 -0.788 0.000 0.924 177 L CB -0.998 40.098 42.059 -1.606 0.000 1.137 177 L HN 0.506 nan 8.230 nan 0.000 0.457 178 E N -0.545 119.463 120.200 -0.320 0.000 2.481 178 E HA 0.160 4.514 4.350 0.006 0.000 0.198 178 E C 1.283 177.791 176.600 -0.153 0.000 1.027 178 E CA 0.420 56.730 56.400 -0.151 0.000 0.900 178 E CB 0.474 30.129 29.700 -0.075 0.000 0.993 178 E HN 0.457 nan 8.360 nan 0.000 0.482 179 G N 2.382 111.044 108.800 -0.230 0.000 2.159 179 G HA2 -0.310 3.654 3.960 0.006 0.000 0.256 179 G HA3 -0.310 3.654 3.960 0.006 0.000 0.256 179 G C 0.027 174.774 174.900 -0.256 0.000 0.977 179 G CA 0.094 45.059 45.100 -0.225 0.000 0.652 179 G HN 0.148 nan 8.290 nan 0.000 0.531 180 K N 0.099 120.337 120.400 -0.271 0.000 2.276 180 K HA 0.501 4.824 4.320 0.006 0.000 0.285 180 K C 0.103 176.492 176.600 -0.351 0.000 1.062 180 K CA -0.759 55.389 56.287 -0.231 0.000 0.918 180 K CB 0.775 33.158 32.500 -0.196 0.000 1.055 180 K HN 0.085 nan 8.250 nan 0.000 0.477 181 F N 2.116 121.896 119.950 -0.283 0.000 2.602 181 F HA -0.043 4.487 4.527 0.006 0.000 0.367 181 F C 0.499 176.170 175.800 -0.216 0.000 1.126 181 F CA 0.410 58.280 58.000 -0.216 0.000 1.321 181 F CB 0.236 39.182 39.000 -0.091 0.000 1.094 181 F HN 0.391 nan 8.300 nan 0.000 0.594 182 Y N 2.061 122.482 120.300 0.202 0.000 2.359 182 Y HA 0.440 4.994 4.550 0.006 0.000 0.334 182 Y C 0.854 176.925 175.900 0.286 0.000 1.058 182 Y CA 0.355 58.590 58.100 0.225 0.000 1.244 182 Y CB 0.492 39.143 38.460 0.319 0.000 1.187 182 Y HN 0.878 nan 8.280 nan 0.000 0.510 183 G N 4.104 112.900 108.800 -0.007 0.000 2.796 183 G HA2 -0.181 3.783 3.960 0.006 0.000 0.571 183 G HA3 -0.181 3.783 3.960 0.006 0.000 0.571 183 G C -2.470 172.174 174.900 -0.425 0.000 1.370 183 G CA -0.844 44.063 45.100 -0.322 0.000 0.856 183 G HN 0.521 nan 8.290 nan 0.000 0.538 184 P HA 0.302 nan 4.420 nan 0.000 0.253 184 P C -0.058 176.883 177.300 -0.597 0.000 1.508 184 P CA 0.019 62.785 63.100 -0.557 0.000 0.883 184 P CB -0.365 31.053 31.700 -0.470 0.000 1.519 185 F N 0.859 120.691 119.950 -0.196 0.000 2.370 185 F HA 0.369 4.899 4.527 0.006 0.000 0.319 185 F C 1.177 176.468 175.800 -0.847 0.000 1.129 185 F CA -1.028 56.726 58.000 -0.410 0.000 1.109 185 F CB 0.667 39.478 39.000 -0.314 0.000 1.262 185 F HN -0.224 nan 8.300 nan 0.000 0.534 186 V N -1.634 117.964 119.914 -0.528 0.000 2.876 186 V HA 0.506 4.630 4.120 0.006 0.000 0.312 186 V C -1.072 174.796 176.094 -0.377 0.000 1.085 186 V CA -1.160 60.818 62.300 -0.535 0.000 0.945 186 V CB 1.912 33.617 31.823 -0.197 0.000 1.017 186 V HN 0.711 nan 8.190 nan 0.000 0.428 187 D N 3.021 123.330 120.400 -0.151 0.000 2.713 187 D HA 0.318 4.962 4.640 0.006 0.000 0.229 187 D C 0.275 176.740 176.300 0.275 0.000 1.136 187 D CA -0.176 53.913 54.000 0.148 0.000 1.010 187 D CB -0.108 40.892 40.800 0.333 0.000 1.084 187 D HN 0.901 nan 8.370 nan 0.000 0.495 188 R N -0.498 120.093 120.500 0.152 0.000 2.692 188 R HA 0.342 4.686 4.340 0.006 0.000 0.269 188 R C -1.199 175.156 176.300 0.090 0.000 1.030 188 R CA -0.902 55.299 56.100 0.168 0.000 0.882 188 R CB 0.758 31.141 30.300 0.138 0.000 1.250 188 R HN 0.007 nan 8.270 nan 0.000 0.465 189 Q N 1.797 121.651 119.800 0.090 0.000 2.324 189 Q HA 0.188 4.531 4.340 0.006 0.000 0.257 189 Q C -0.478 175.546 176.000 0.039 0.000 1.080 189 Q CA 0.466 56.303 55.803 0.057 0.000 0.907 189 Q CB 0.759 29.533 28.738 0.059 0.000 1.274 189 Q HN 0.725 nan 8.270 nan 0.000 0.434 190 T N -1.267 113.306 114.554 0.032 0.000 2.645 190 T HA 0.674 5.027 4.350 0.006 0.000 0.273 190 T C 0.181 174.898 174.700 0.029 0.000 0.960 190 T CA -0.286 61.830 62.100 0.027 0.000 1.051 190 T CB 0.958 69.839 68.868 0.022 0.000 1.366 190 T HN 0.299 nan 8.240 nan 0.000 0.536 191 A N 0.501 123.338 122.820 0.028 0.000 2.370 191 A HA 0.281 4.605 4.320 0.006 0.000 0.238 191 A C 0.993 178.605 177.584 0.048 0.000 1.289 191 A CA -0.480 51.576 52.037 0.032 0.000 0.885 191 A CB -1.166 17.849 19.000 0.025 0.000 0.961 191 A HN 0.776 nan 8.150 nan 0.000 0.499 192 Q N -0.331 119.508 119.800 0.064 0.000 2.349 192 Q HA 0.491 4.835 4.340 0.006 0.000 0.287 192 Q C -0.110 175.972 176.000 0.137 0.000 1.044 192 Q CA 0.490 56.364 55.803 0.118 0.000 0.918 192 Q CB 0.458 29.302 28.738 0.177 0.000 1.242 192 Q HN 0.378 nan 8.270 nan 0.000 0.405 193 A N 1.608 124.539 122.820 0.185 0.000 2.515 193 A HA 0.745 5.068 4.320 0.006 0.000 0.296 193 A C -0.932 176.824 177.584 0.287 0.000 1.094 193 A CA -0.527 51.609 52.037 0.165 0.000 0.718 193 A CB 1.538 20.595 19.000 0.095 0.000 1.307 193 A HN 0.984 nan 8.150 nan 0.000 0.408 194 A N 0.528 123.478 122.820 0.217 0.000 2.511 194 A HA 0.512 4.836 4.320 0.006 0.000 0.242 194 A C 0.964 178.667 177.584 0.199 0.000 1.069 194 A CA 0.559 52.763 52.037 0.277 0.000 0.763 194 A CB -0.438 18.649 19.000 0.145 0.000 1.001 194 A HN 1.959 nan 8.150 nan 0.000 0.498 195 G N 1.038 109.959 108.800 0.202 0.000 2.653 195 G HA2 0.445 4.409 3.960 0.006 0.000 0.265 195 G HA3 0.445 4.409 3.960 0.006 0.000 0.265 195 G C 0.527 175.479 174.900 0.087 0.000 1.237 195 G CA 0.281 45.449 45.100 0.114 0.000 0.946 195 G HN 1.268 nan 8.290 nan 0.000 0.522 196 T N -1.505 113.083 114.554 0.057 0.000 2.926 196 T HA 0.336 4.690 4.350 0.006 0.000 0.307 196 T C -0.294 174.426 174.700 0.032 0.000 1.059 196 T CA -0.359 61.765 62.100 0.039 0.000 1.122 196 T CB 1.552 70.437 68.868 0.028 0.000 0.972 196 T HN 0.413 nan 8.240 nan 0.000 0.545 197 D N 0.215 120.626 120.400 0.017 0.000 2.384 197 D HA 0.650 5.293 4.640 0.006 0.000 0.250 197 D C -0.083 176.206 176.300 -0.017 0.000 1.029 197 D CA -0.273 53.724 54.000 -0.004 0.000 0.990 197 D CB 1.907 42.699 40.800 -0.013 0.000 1.175 197 D HN 0.923 nan 8.370 nan 0.000 0.532 198 T N -2.460 112.070 114.554 -0.041 0.000 2.883 198 T HA 0.546 4.900 4.350 0.006 0.000 0.296 198 T C -0.427 174.195 174.700 -0.131 0.000 1.117 198 T CA -0.794 61.273 62.100 -0.054 0.000 1.006 198 T CB 1.103 69.958 68.868 -0.021 0.000 1.191 198 T HN 0.169 nan 8.240 nan 0.000 0.508 199 T N 2.060 116.473 114.554 -0.236 0.000 2.907 199 T HA 0.386 4.740 4.350 0.006 0.000 0.298 199 T C 0.434 174.898 174.700 -0.393 0.000 1.017 199 T CA -0.343 61.492 62.100 -0.443 0.000 1.118 199 T CB -0.071 68.230 68.868 -0.944 0.000 0.948 199 T HN 0.531 nan 8.240 nan 0.000 0.531 200 I N 3.845 124.237 120.570 -0.296 0.000 2.293 200 I HA 0.062 4.235 4.170 0.006 0.000 0.299 200 I C 1.771 177.799 176.117 -0.148 0.000 1.153 200 I CA -0.237 60.955 61.300 -0.181 0.000 1.302 200 I CB 0.024 37.943 38.000 -0.136 0.000 1.460 200 I HN 0.730 nan 8.210 nan 0.000 0.552 201 T N 4.597 119.111 114.554 -0.066 0.000 2.653 201 T HA -0.242 4.111 4.350 0.006 0.000 0.268 201 T C 1.835 176.581 174.700 0.077 0.000 1.035 201 T CA 1.601 63.785 62.100 0.140 0.000 1.154 201 T CB -0.133 68.927 68.868 0.321 0.000 0.862 201 T HN 0.521 nan 8.240 nan 0.000 0.441 202 L N 1.729 122.911 121.223 -0.068 0.000 2.083 202 L HA -0.060 4.284 4.340 0.006 0.000 0.209 202 L C 1.820 178.701 176.870 0.020 0.000 1.083 202 L CA 1.736 56.517 54.840 -0.098 0.000 0.752 202 L CB -0.803 41.057 42.059 -0.331 0.000 0.899 202 L HN 0.103 nan 8.230 nan 0.000 0.433 203 N N -0.867 117.843 118.700 0.017 0.000 2.216 203 N HA -0.086 4.657 4.740 0.006 0.000 0.183 203 N C 1.879 177.479 175.510 0.149 0.000 1.017 203 N CA 1.525 54.627 53.050 0.087 0.000 0.861 203 N CB -0.487 38.018 38.487 0.030 0.000 0.986 203 N HN 0.251 nan 8.380 nan 0.000 0.428 204 V N 1.558 121.535 119.914 0.105 0.000 2.332 204 V HA -0.184 3.940 4.120 0.006 0.000 0.248 204 V C 2.302 178.539 176.094 0.239 0.000 1.055 204 V CA 1.278 63.686 62.300 0.180 0.000 1.038 204 V CB -0.614 31.333 31.823 0.206 0.000 0.651 204 V HN 0.235 nan 8.190 nan 0.000 0.450 205 L N 0.041 121.367 121.223 0.173 0.000 2.046 205 L HA -0.157 4.186 4.340 0.006 0.000 0.208 205 L C 2.764 179.769 176.870 0.225 0.000 1.077 205 L CA 1.490 56.410 54.840 0.132 0.000 0.747 205 L CB -0.843 41.287 42.059 0.119 0.000 0.896 205 L HN 0.359 nan 8.230 nan 0.000 0.432 206 A N -0.391 122.582 122.820 0.255 0.000 1.883 206 A HA -0.299 4.025 4.320 0.006 0.000 0.217 206 A C 2.026 179.751 177.584 0.234 0.000 1.186 206 A CA 1.961 54.162 52.037 0.272 0.000 0.624 206 A CB -1.175 17.967 19.000 0.236 0.000 0.822 206 A HN 0.652 nan 8.150 nan 0.000 0.444 207 W N 0.547 121.846 121.300 -0.002 0.000 2.388 207 W HA -0.068 4.595 4.660 0.004 0.000 0.294 207 W C 1.689 178.057 176.519 -0.252 0.000 1.212 207 W CA 1.571 58.818 57.345 -0.163 0.000 1.271 207 W CB -0.233 29.194 29.460 -0.055 0.000 1.126 207 W HN 0.251 nan 8.180 nan 0.000 0.535 208 L N -0.666 120.450 121.223 -0.178 0.000 2.083 208 L HA -0.250 4.094 4.340 0.006 0.000 0.209 208 L C 2.241 178.911 176.870 -0.333 0.000 1.083 208 L CA 1.380 55.927 54.840 -0.488 0.000 0.752 208 L CB -1.108 40.682 42.059 -0.449 0.000 0.899 208 L HN 0.012 nan 8.230 nan 0.000 0.433 209 Y N -0.226 119.987 120.300 -0.144 0.000 2.242 209 Y HA -0.223 4.332 4.550 0.008 0.000 0.291 209 Y C 2.667 178.451 175.900 -0.192 0.000 1.137 209 Y CA 0.967 58.999 58.100 -0.114 0.000 1.181 209 Y CB -0.347 38.075 38.460 -0.064 0.000 0.989 209 Y HN 0.144 nan 8.280 nan 0.000 0.527 210 A N 0.151 122.868 122.820 -0.171 0.000 1.902 210 A HA -0.195 4.129 4.320 0.006 0.000 0.217 210 A C 2.406 179.720 177.584 -0.448 0.000 1.181 210 A CA 1.793 53.589 52.037 -0.402 0.000 0.623 210 A CB -1.208 17.274 19.000 -0.864 0.000 0.818 210 A HN 0.423 nan 8.150 nan 0.000 0.443 211 A N -0.637 121.867 122.820 -0.527 0.000 1.902 211 A HA -0.006 4.317 4.320 0.006 0.000 0.217 211 A C 2.236 179.730 177.584 -0.150 0.000 1.181 211 A CA 1.822 53.625 52.037 -0.391 0.000 0.623 211 A CB -0.904 17.818 19.000 -0.463 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 V N 0.154 120.013 119.914 -0.090 0.000 2.358 212 V HA -0.248 3.876 4.120 0.006 0.000 0.246 212 V C 2.399 178.463 176.094 -0.050 0.000 1.047 212 V CA 1.933 64.182 62.300 -0.085 0.000 1.035 212 V CB -0.660 31.116 31.823 -0.077 0.000 0.658 212 V HN 0.574 nan 8.190 nan 0.000 0.452 213 I N 0.384 120.935 120.570 -0.032 0.000 2.264 213 I HA -0.267 3.906 4.170 0.006 0.000 0.248 213 I C 2.017 178.152 176.117 0.030 0.000 1.111 213 I CA 1.715 63.015 61.300 0.000 0.000 1.382 213 I CB -0.444 37.548 38.000 -0.013 0.000 1.060 213 I HN 0.409 nan 8.210 nan 0.000 0.418 214 N N 0.125 118.818 118.700 -0.011 0.000 2.398 214 N HA 0.026 4.770 4.740 0.006 0.000 0.188 214 N C 1.161 176.765 175.510 0.157 0.000 1.122 214 N CA 0.706 53.787 53.050 0.051 0.000 0.866 214 N CB 0.614 39.084 38.487 -0.028 0.000 0.970 214 N HN 0.511 nan 8.380 nan 0.000 0.462 215 G N 0.907 109.750 108.800 0.072 0.000 2.205 215 G HA2 -0.178 3.785 3.960 0.006 0.000 0.180 215 G HA3 -0.178 3.785 3.960 0.006 0.000 0.180 215 G C -0.515 174.296 174.900 -0.148 0.000 1.004 215 G CA -0.492 44.582 45.100 -0.043 0.000 0.670 215 G HN 0.273 nan 8.290 nan 0.000 0.496 216 D N 0.108 120.452 120.400 -0.094 0.000 2.233 216 D HA 0.649 5.293 4.640 0.006 0.000 0.240 216 D C 1.139 177.255 176.300 -0.307 0.000 1.074 216 D CA -0.521 53.423 54.000 -0.093 0.000 0.838 216 D CB 0.775 41.611 40.800 0.060 0.000 1.124 216 D HN 0.268 nan 8.370 nan 0.000 0.475 217 R N 2.947 123.202 120.500 -0.408 0.000 2.572 217 R HA 0.122 4.465 4.340 0.006 0.000 0.370 217 R C 1.476 177.286 176.300 -0.817 0.000 1.005 217 R CA -0.376 55.299 56.100 -0.708 0.000 1.146 217 R CB 0.431 30.483 30.300 -0.414 0.000 1.390 217 R HN 0.604 nan 8.270 nan 0.000 0.553 218 W N 1.053 121.973 121.300 -0.633 0.000 2.392 218 W HA -0.167 4.496 4.660 0.005 0.000 0.279 218 W C 0.494 176.834 176.519 -0.297 0.000 1.225 218 W CA 0.708 57.849 57.345 -0.340 0.000 1.233 218 W CB -0.581 28.799 29.460 -0.133 0.000 1.122 218 W HN 0.026 nan 8.180 nan 0.000 0.561 219 F N 0.472 119.918 119.950 -0.841 0.000 2.797 219 F HA 0.401 4.931 4.527 0.004 0.000 0.302 219 F C 1.103 176.659 175.800 -0.406 0.000 1.130 219 F CA -1.004 56.452 58.000 -0.907 0.000 1.387 219 F CB -1.436 36.707 39.000 -1.428 0.000 1.107 219 F HN -0.343 nan 8.300 nan 0.000 0.577 220 L N 2.065 122.969 121.223 -0.531 0.000 2.474 220 L HA 0.172 4.516 4.340 0.006 0.000 0.259 220 L C -0.032 176.760 176.870 -0.130 0.000 1.232 220 L CA -0.374 54.306 54.840 -0.266 0.000 0.821 220 L CB 0.246 42.105 42.059 -0.334 0.000 1.108 220 L HN 0.389 nan 8.230 nan 0.000 0.495 221 N N -0.805 117.843 118.700 -0.088 0.000 2.972 221 N HA 0.262 5.005 4.740 0.006 0.000 0.262 221 N C -0.389 175.006 175.510 -0.192 0.000 1.478 221 N CA -1.101 51.897 53.050 -0.086 0.000 0.841 221 N CB 0.762 39.294 38.487 0.075 0.000 1.512 221 N HN 0.476 nan 8.380 nan 0.000 0.548 222 R N -0.798 119.439 120.500 -0.437 0.000 2.334 222 R HA 0.349 4.693 4.340 0.006 0.000 0.220 222 R C -0.612 175.364 176.300 -0.540 0.000 0.917 222 R CA -0.153 55.644 56.100 -0.506 0.000 1.073 222 R CB -0.542 29.411 30.300 -0.578 0.000 1.056 222 R HN 0.323 nan 8.270 nan 0.000 0.506 223 F N -0.083 119.860 119.950 -0.012 0.000 2.411 223 F HA 0.461 4.991 4.527 0.005 0.000 0.324 223 F C 0.901 176.700 175.800 -0.003 0.000 1.086 223 F CA -0.830 57.169 58.000 -0.003 0.000 1.028 223 F CB 1.645 40.648 39.000 0.006 0.000 1.284 223 F HN -0.212 nan 8.300 nan 0.000 0.501 224 T N -1.033 113.658 114.554 0.229 0.000 2.831 224 T HA 0.617 4.971 4.350 0.006 0.000 0.287 224 T C -1.082 173.691 174.700 0.122 0.000 1.070 224 T CA -0.322 61.854 62.100 0.128 0.000 1.010 224 T CB 1.860 70.776 68.868 0.081 0.000 1.264 224 T HN 0.741 nan 8.240 nan 0.000 0.532 225 T N 0.334 114.941 114.554 0.089 0.000 2.821 225 T HA 0.635 4.988 4.350 0.006 0.000 0.306 225 T C -0.770 173.978 174.700 0.080 0.000 1.313 225 T CA -0.296 61.860 62.100 0.093 0.000 1.012 225 T CB 1.286 70.235 68.868 0.134 0.000 1.298 225 T HN 0.972 nan 8.240 nan 0.000 0.502 226 T N 1.465 116.071 114.554 0.087 0.000 2.918 226 T HA 0.488 4.841 4.350 0.006 0.000 0.283 226 T C 1.787 176.555 174.700 0.114 0.000 1.001 226 T CA -0.915 61.232 62.100 0.079 0.000 1.041 226 T CB 0.727 69.634 68.868 0.065 0.000 1.028 226 T HN 0.531 nan 8.240 nan 0.000 0.511 227 L N 0.957 122.238 121.223 0.097 0.000 2.021 227 L HA -0.194 4.150 4.340 0.006 0.000 0.215 227 L C 2.960 179.936 176.870 0.176 0.000 1.074 227 L CA 1.767 56.687 54.840 0.134 0.000 0.760 227 L CB -0.554 41.561 42.059 0.093 0.000 0.889 227 L HN 0.824 nan 8.230 nan 0.000 0.433 228 N N -0.299 118.471 118.700 0.116 0.000 2.120 228 N HA -0.203 4.540 4.740 0.006 0.000 0.188 228 N C 1.347 176.912 175.510 0.092 0.000 1.024 228 N CA 1.606 54.713 53.050 0.094 0.000 0.852 228 N CB 0.022 38.546 38.487 0.061 0.000 1.003 228 N HN 0.334 nan 8.380 nan 0.000 0.424 229 D N 0.022 120.480 120.400 0.096 0.000 2.144 229 D HA -0.122 4.521 4.640 0.006 0.000 0.200 229 D C 1.619 177.974 176.300 0.091 0.000 0.978 229 D CA 0.430 54.474 54.000 0.073 0.000 0.833 229 D CB -0.425 40.413 40.800 0.063 0.000 0.961 229 D HN 0.273 nan 8.370 nan 0.000 0.470 230 F N 1.987 121.951 119.950 0.023 0.000 2.102 230 F HA -0.165 4.366 4.527 0.006 0.000 0.298 230 F C 1.831 177.653 175.800 0.037 0.000 1.105 230 F CA 1.166 59.181 58.000 0.024 0.000 1.239 230 F CB -0.186 38.834 39.000 0.034 0.000 0.991 230 F HN -0.157 nan 8.300 nan 0.000 0.474 231 N N 0.837 119.585 118.700 0.081 0.000 2.289 231 N HA -0.131 4.613 4.740 0.006 0.000 0.184 231 N C 2.003 177.467 175.510 -0.077 0.000 1.016 231 N CA 1.197 54.247 53.050 0.000 0.000 0.872 231 N CB -0.454 38.107 38.487 0.123 0.000 0.973 231 N HN 0.383 nan 8.380 nan 0.000 0.433 232 L N -0.051 121.137 121.223 -0.059 0.000 2.046 232 L HA -0.116 4.227 4.340 0.006 0.000 0.208 232 L C 2.090 178.901 176.870 -0.098 0.000 1.077 232 L CA 0.788 55.594 54.840 -0.057 0.000 0.747 232 L CB -0.357 41.682 42.059 -0.032 0.000 0.896 232 L HN -0.017 nan 8.230 nan 0.000 0.432 233 V N -0.132 119.682 119.914 -0.167 0.000 2.379 233 V HA -0.228 3.896 4.120 0.006 0.000 0.245 233 V C 2.744 178.744 176.094 -0.156 0.000 1.044 233 V CA 1.576 63.790 62.300 -0.143 0.000 1.036 233 V CB -0.777 30.920 31.823 -0.209 0.000 0.664 233 V HN 0.458 nan 8.190 nan 0.000 0.453 234 A N -0.433 122.154 122.820 -0.387 0.000 1.917 234 A HA -0.269 4.054 4.320 0.006 0.000 0.219 234 A C 2.139 179.714 177.584 -0.015 0.000 1.182 234 A CA 2.261 54.140 52.037 -0.264 0.000 0.633 234 A CB -0.507 18.334 19.000 -0.264 0.000 0.819 234 A HN 0.416 nan 8.150 nan 0.000 0.448 235 M N -0.653 118.927 119.600 -0.033 0.000 2.319 235 M HA -0.004 4.480 4.480 0.006 0.000 0.265 235 M C 1.873 178.155 176.300 -0.031 0.000 1.068 235 M CA 1.622 56.924 55.300 0.002 0.000 1.118 235 M CB -0.897 31.701 32.600 -0.004 0.000 1.395 235 M HN 0.546 nan 8.290 nan 0.000 0.435 236 K N -0.053 120.296 120.400 -0.085 0.000 2.097 236 K HA -0.157 4.167 4.320 0.006 0.000 0.206 236 K C 0.997 177.396 176.600 -0.334 0.000 1.049 236 K CA 1.742 57.892 56.287 -0.229 0.000 0.933 236 K CB -0.404 31.910 32.500 -0.311 0.000 0.717 236 K HN 0.338 nan 8.250 nan 0.000 0.442 237 Y N 0.375 120.645 120.300 -0.049 0.000 2.524 237 Y HA 0.232 4.783 4.550 0.002 0.000 0.266 237 Y C 0.046 176.037 175.900 0.153 0.000 1.180 237 Y CA -0.073 58.031 58.100 0.006 0.000 1.244 237 Y CB 0.053 38.444 38.460 -0.114 0.000 1.125 237 Y HN 0.210 nan 8.280 nan 0.000 0.524 238 N N -0.113 118.708 118.700 0.200 0.000 2.758 238 N HA -0.264 4.480 4.740 0.006 0.000 0.248 238 N C -1.510 174.153 175.510 0.255 0.000 1.076 238 N CA 0.379 53.533 53.050 0.174 0.000 0.696 238 N CB -1.738 36.817 38.487 0.113 0.000 0.979 238 N HN 0.265 nan 8.380 nan 0.000 0.550 239 Y N 0.576 120.906 120.300 0.051 0.000 2.387 239 Y HA 0.417 4.971 4.550 0.006 0.000 0.330 239 Y C 1.083 177.022 175.900 0.063 0.000 1.133 239 Y CA -1.002 57.132 58.100 0.057 0.000 1.152 239 Y CB 0.953 39.451 38.460 0.062 0.000 1.215 239 Y HN 0.118 nan 8.280 nan 0.000 0.466 240 E N 4.320 124.611 120.200 0.152 0.000 2.568 240 E HA -0.008 4.346 4.350 0.006 0.000 0.262 240 E C -2.411 174.336 176.600 0.244 0.000 0.961 240 E CA -0.979 55.518 56.400 0.161 0.000 0.945 240 E CB 0.279 30.059 29.700 0.133 0.000 0.924 240 E HN 0.228 nan 8.360 nan 0.000 0.467 241 P HA -0.034 nan 4.420 nan 0.000 0.268 241 P C -0.981 176.513 177.300 0.323 0.000 1.205 241 P CA -0.184 63.057 63.100 0.234 0.000 0.771 241 P CB 0.471 32.264 31.700 0.154 0.000 0.858 242 L N 4.065 125.525 121.223 0.395 0.000 2.349 242 L HA 0.433 4.777 4.340 0.006 0.000 0.275 242 L C 0.410 177.400 176.870 0.200 0.000 1.115 242 L CA 0.571 55.638 54.840 0.379 0.000 0.820 242 L CB 0.444 42.679 42.059 0.293 0.000 1.135 242 L HN 0.481 nan 8.230 nan 0.000 0.445 243 T N 0.606 115.195 114.554 0.059 0.000 2.940 243 T HA 0.303 4.656 4.350 0.006 0.000 0.288 243 T C 0.545 175.209 174.700 -0.060 0.000 1.045 243 T CA -0.510 61.532 62.100 -0.098 0.000 1.018 243 T CB 1.377 70.057 68.868 -0.314 0.000 1.151 243 T HN 0.530 nan 8.240 nan 0.000 0.529 244 Q N 0.309 120.084 119.800 -0.042 0.000 2.170 244 Q HA -0.110 4.233 4.340 0.006 0.000 0.203 244 Q C 1.427 177.419 176.000 -0.013 0.000 0.976 244 Q CA 2.005 57.802 55.803 -0.010 0.000 0.858 244 Q CB -0.777 27.959 28.738 -0.004 0.000 0.907 244 Q HN 0.769 nan 8.270 nan 0.000 0.433 245 D N -1.006 119.355 120.400 -0.064 0.000 2.123 245 D HA -0.162 4.482 4.640 0.006 0.000 0.196 245 D C 1.619 177.956 176.300 0.062 0.000 0.992 245 D CA 1.511 55.493 54.000 -0.031 0.000 0.833 245 D CB -0.317 40.437 40.800 -0.077 0.000 0.954 245 D HN 0.593 nan 8.370 nan 0.000 0.455 246 H N -0.447 118.649 119.070 0.045 0.000 2.357 246 H HA -0.032 4.528 4.556 0.006 0.000 0.301 246 H C 2.217 177.566 175.328 0.035 0.000 1.082 246 H CA 0.604 56.681 56.048 0.048 0.000 1.342 246 H CB 0.212 30.009 29.762 0.058 0.000 1.389 246 H HN -0.045 nan 8.280 nan 0.000 0.511 247 V N 1.259 121.258 119.914 0.142 0.000 2.332 247 V HA -0.257 3.867 4.120 0.006 0.000 0.248 247 V C 1.715 177.842 176.094 0.056 0.000 1.055 247 V CA 1.972 64.317 62.300 0.076 0.000 1.038 247 V CB -0.315 31.535 31.823 0.044 0.000 0.651 247 V HN 0.471 nan 8.190 nan 0.000 0.450 248 D N -0.035 120.396 120.400 0.052 0.000 2.117 248 D HA -0.116 4.527 4.640 0.006 0.000 0.197 248 D C 2.045 178.369 176.300 0.040 0.000 0.987 248 D CA 1.268 55.290 54.000 0.038 0.000 0.829 248 D CB -0.244 40.577 40.800 0.035 0.000 0.961 248 D HN 0.396 nan 8.370 nan 0.000 0.460 249 I N 0.428 121.039 120.570 0.068 0.000 2.361 249 I HA -0.206 3.968 4.170 0.006 0.000 0.251 249 I C 1.953 178.088 176.117 0.030 0.000 1.133 249 I CA 0.652 61.993 61.300 0.068 0.000 1.413 249 I CB -0.023 38.044 38.000 0.112 0.000 1.073 249 I HN -0.026 nan 8.210 nan 0.000 0.424 250 L N 0.320 121.552 121.223 0.015 0.000 2.610 250 L HA 0.026 4.369 4.340 0.006 0.000 0.232 250 L C 2.403 179.182 176.870 -0.152 0.000 1.149 250 L CA 0.253 55.051 54.840 -0.070 0.000 0.872 250 L CB -0.800 41.253 42.059 -0.010 0.000 0.992 250 L HN 0.267 nan 8.230 nan 0.000 0.447 251 G N 1.661 110.415 108.800 -0.075 0.000 2.586 251 G HA2 -0.242 3.721 3.960 0.006 0.000 0.218 251 G HA3 -0.242 3.721 3.960 0.006 0.000 0.218 251 G C -0.630 174.203 174.900 -0.112 0.000 1.216 251 G CA 0.806 45.861 45.100 -0.075 0.000 0.786 251 G HN 0.298 nan 8.290 nan 0.000 0.583 252 P HA -0.094 nan 4.420 nan 0.000 0.215 252 P C 2.134 179.338 177.300 -0.159 0.000 1.157 252 P CA 0.881 63.926 63.100 -0.091 0.000 0.874 252 P CB -0.197 31.470 31.700 -0.054 0.000 0.790 253 L N -1.218 119.848 121.223 -0.262 0.000 2.083 253 L HA -0.173 4.170 4.340 0.006 0.000 0.209 253 L C 2.608 179.127 176.870 -0.585 0.000 1.083 253 L CA 1.599 56.181 54.840 -0.428 0.000 0.752 253 L CB -0.979 40.718 42.059 -0.604 0.000 0.899 253 L HN 0.075 nan 8.230 nan 0.000 0.433 254 S N -0.455 114.894 115.700 -0.586 0.000 2.368 254 S HA -0.164 4.309 4.470 0.006 0.000 0.225 254 S C 2.108 176.652 174.600 -0.094 0.000 1.030 254 S CA 1.235 59.255 58.200 -0.300 0.000 0.999 254 S CB -0.030 63.080 63.200 -0.151 0.000 0.844 254 S HN 0.453 nan 8.310 nan 0.000 0.459 255 A N 0.785 123.546 122.820 -0.098 0.000 1.873 255 A HA -0.111 4.213 4.320 0.006 0.000 0.215 255 A C 2.142 179.704 177.584 -0.036 0.000 1.186 255 A CA 1.693 53.701 52.037 -0.048 0.000 0.616 255 A CB -0.946 18.027 19.000 -0.044 0.000 0.823 255 A HN 0.698 nan 8.150 nan 0.000 0.442 256 Q N -0.373 119.396 119.800 -0.052 0.000 2.170 256 Q HA -0.162 4.181 4.340 0.006 0.000 0.203 256 Q C 1.785 177.784 176.000 -0.001 0.000 0.976 256 Q CA 2.067 57.853 55.803 -0.028 0.000 0.858 256 Q CB -0.139 28.578 28.738 -0.036 0.000 0.907 256 Q HN 0.769 nan 8.270 nan 0.000 0.433 257 T N -5.212 109.355 114.554 0.021 0.000 3.040 257 T HA 0.307 4.661 4.350 0.006 0.000 0.250 257 T C 1.197 175.925 174.700 0.047 0.000 1.058 257 T CA 0.431 62.568 62.100 0.061 0.000 0.988 257 T CB 0.680 69.649 68.868 0.168 0.000 0.993 257 T HN 0.431 nan 8.240 nan 0.000 0.519 258 G N 1.722 110.543 108.800 0.036 0.000 2.168 258 G HA2 -0.229 3.735 3.960 0.006 0.000 0.257 258 G HA3 -0.229 3.735 3.960 0.006 0.000 0.257 258 G C -0.033 174.891 174.900 0.041 0.000 0.997 258 G CA 0.335 45.449 45.100 0.024 0.000 0.708 258 G HN 0.679 nan 8.290 nan 0.000 0.520 259 I N 1.195 121.828 120.570 0.107 0.000 2.339 259 I HA 0.589 4.763 4.170 0.006 0.000 0.290 259 I C 0.930 177.145 176.117 0.163 0.000 0.994 259 I CA -0.622 60.743 61.300 0.108 0.000 1.191 259 I CB 1.690 39.737 38.000 0.078 0.000 1.343 259 I HN 0.253 nan 8.210 nan 0.000 0.458 260 A N 5.574 128.445 122.820 0.086 0.000 2.511 260 A HA 0.188 4.511 4.320 0.006 0.000 0.242 260 A C 1.299 178.951 177.584 0.114 0.000 1.069 260 A CA -0.255 51.830 52.037 0.079 0.000 0.763 260 A CB 0.436 19.459 19.000 0.039 0.000 1.001 260 A HN 0.669 nan 8.150 nan 0.000 0.498 261 V N 3.099 123.086 119.914 0.121 0.000 2.332 261 V HA -0.265 3.859 4.120 0.006 0.000 0.248 261 V C 2.358 178.470 176.094 0.029 0.000 1.055 261 V CA 2.310 64.693 62.300 0.137 0.000 1.038 261 V CB -0.884 30.994 31.823 0.091 0.000 0.651 261 V HN 0.829 nan 8.190 nan 0.000 0.450 262 L N -0.259 120.969 121.223 0.008 0.000 2.275 262 L HA -0.136 4.208 4.340 0.006 0.000 0.215 262 L C 2.193 179.059 176.870 -0.008 0.000 1.119 262 L CA 1.052 55.879 54.840 -0.022 0.000 0.790 262 L CB -0.589 41.473 42.059 0.005 0.000 0.919 262 L HN 0.368 nan 8.230 nan 0.000 0.443 263 D N -0.400 120.005 120.400 0.007 0.000 2.123 263 D HA -0.182 4.462 4.640 0.006 0.000 0.200 263 D C 2.047 178.330 176.300 -0.028 0.000 0.976 263 D CA 1.004 55.007 54.000 0.004 0.000 0.831 263 D CB -0.008 40.791 40.800 -0.001 0.000 0.974 263 D HN 0.143 nan 8.370 nan 0.000 0.469 264 M N 0.308 119.869 119.600 -0.065 0.000 2.159 264 M HA -0.115 4.368 4.480 0.006 0.000 0.263 264 M C 1.897 178.126 176.300 -0.118 0.000 1.063 264 M CA 1.159 56.370 55.300 -0.148 0.000 1.110 264 M CB -0.378 32.025 32.600 -0.327 0.000 1.374 264 M HN 0.012 nan 8.290 nan 0.000 0.411 265 C N -0.252 118.965 119.300 -0.140 0.000 2.425 265 C HA -0.052 4.411 4.460 0.006 0.000 0.277 265 C C 2.866 177.864 174.990 0.014 0.000 1.280 265 C CA 0.887 59.765 59.018 -0.233 0.000 1.744 265 C CB -1.784 25.662 27.740 -0.490 0.000 1.989 265 C HN 0.711 nan 8.230 nan 0.000 0.491 266 A N 0.517 123.365 122.820 0.045 0.000 1.933 266 A HA 0.046 4.370 4.320 0.006 0.000 0.218 266 A C 2.357 179.998 177.584 0.096 0.000 1.175 266 A CA 2.053 54.157 52.037 0.111 0.000 0.628 266 A CB -0.810 18.275 19.000 0.141 0.000 0.814 266 A HN 0.571 nan 8.150 nan 0.000 0.444 267 A N -0.344 122.506 122.820 0.049 0.000 1.877 267 A HA -0.065 4.258 4.320 0.006 0.000 0.216 267 A C 2.212 179.801 177.584 0.007 0.000 1.186 267 A CA 1.461 53.519 52.037 0.036 0.000 0.620 267 A CB -0.645 18.374 19.000 0.032 0.000 0.822 267 A HN 0.508 nan 8.150 nan 0.000 0.443 268 L N -0.354 120.872 121.223 0.004 0.000 2.012 268 L HA -0.245 4.098 4.340 0.006 0.000 0.210 268 L C 2.698 179.563 176.870 -0.009 0.000 1.073 268 L CA 2.351 57.196 54.840 0.009 0.000 0.748 268 L CB -0.368 41.759 42.059 0.113 0.000 0.891 268 L HN 0.572 nan 8.230 nan 0.000 0.431 269 K N 0.087 120.542 120.400 0.092 0.000 2.074 269 K HA -0.313 4.010 4.320 0.006 0.000 0.209 269 K C 1.947 178.495 176.600 -0.087 0.000 1.048 269 K CA 2.250 58.527 56.287 -0.018 0.000 0.926 269 K CB -0.186 32.362 32.500 0.079 0.000 0.713 269 K HN 0.406 nan 8.250 nan 0.000 0.444 270 E N 0.507 120.694 120.200 -0.022 0.000 2.072 270 E HA -0.165 4.188 4.350 0.006 0.000 0.191 270 E C 2.195 178.771 176.600 -0.040 0.000 0.985 270 E CA 0.908 57.300 56.400 -0.012 0.000 0.801 270 E CB -0.033 29.702 29.700 0.057 0.000 0.750 270 E HN 0.357 nan 8.360 nan 0.000 0.452 271 L N 0.586 121.773 121.223 -0.060 0.000 2.046 271 L HA -0.216 4.128 4.340 0.006 0.000 0.208 271 L C 2.577 179.354 176.870 -0.155 0.000 1.077 271 L CA 0.899 55.699 54.840 -0.067 0.000 0.747 271 L CB -0.364 41.640 42.059 -0.092 0.000 0.896 271 L HN 0.283 nan 8.230 nan 0.000 0.432 272 L N -0.888 120.147 121.223 -0.314 0.000 2.056 272 L HA -0.232 4.111 4.340 0.006 0.000 0.207 272 L C 2.620 179.091 176.870 -0.665 0.000 1.078 272 L CA 1.406 55.845 54.840 -0.667 0.000 0.749 272 L CB -0.359 41.098 42.059 -1.004 0.000 0.901 272 L HN 0.347 nan 8.230 nan 0.000 0.433 273 Q N -0.696 118.895 119.800 -0.348 0.000 2.212 273 Q HA -0.073 4.270 4.340 0.006 0.000 0.199 273 Q C 1.511 177.502 176.000 -0.015 0.000 0.950 273 Q CA 0.992 56.740 55.803 -0.091 0.000 0.863 273 Q CB 0.154 28.879 28.738 -0.021 0.000 0.944 273 Q HN 0.425 nan 8.270 nan 0.000 0.465 274 N N -0.772 117.916 118.700 -0.020 0.000 2.282 274 N HA 0.144 4.888 4.740 0.006 0.000 0.185 274 N C 0.257 175.796 175.510 0.049 0.000 1.099 274 N CA 0.917 53.986 53.050 0.032 0.000 0.878 274 N CB 1.171 39.691 38.487 0.057 0.000 0.993 274 N HN 0.247 nan 8.380 nan 0.000 0.481 275 G N 0.864 109.682 108.800 0.031 0.000 2.760 275 G HA2 -0.265 3.698 3.960 0.006 0.000 0.246 275 G HA3 -0.265 3.698 3.960 0.006 0.000 0.246 275 G C 0.258 175.242 174.900 0.141 0.000 1.359 275 G CA -0.025 45.115 45.100 0.066 0.000 0.861 275 G HN 0.144 nan 8.290 nan 0.000 0.541 276 M N 0.514 120.218 119.600 0.174 0.000 2.371 276 M HA 0.213 4.697 4.480 0.006 0.000 0.246 276 M C 1.104 177.504 176.300 0.167 0.000 1.103 276 M CA 0.014 55.500 55.300 0.310 0.000 1.010 276 M CB -0.027 32.763 32.600 0.316 0.000 1.457 276 M HN 0.599 nan 8.290 nan 0.000 0.486 277 N N 1.961 120.715 118.700 0.089 0.000 2.714 277 N HA -0.180 4.564 4.740 0.006 0.000 0.252 277 N C 0.795 176.273 175.510 -0.054 0.000 1.014 277 N CA 1.145 54.204 53.050 0.015 0.000 0.735 277 N CB -1.250 37.247 38.487 0.016 0.000 0.924 277 N HN 0.774 nan 8.380 nan 0.000 0.540 278 G N -1.085 107.699 108.800 -0.028 0.000 2.184 278 G HA2 -0.364 3.600 3.960 0.006 0.000 0.264 278 G HA3 -0.364 3.600 3.960 0.006 0.000 0.264 278 G C 0.305 175.148 174.900 -0.096 0.000 0.975 278 G CA 0.855 45.925 45.100 -0.050 0.000 0.642 278 G HN 0.602 nan 8.290 nan 0.000 0.536 279 R N 0.210 120.617 120.500 -0.155 0.000 2.607 279 R HA 0.670 5.014 4.340 0.006 0.000 0.261 279 R C 0.497 176.800 176.300 0.005 0.000 1.051 279 R CA 0.124 56.067 56.100 -0.263 0.000 1.110 279 R CB 0.934 30.693 30.300 -0.902 0.000 1.158 279 R HN 0.372 nan 8.270 nan 0.000 0.543 280 T N -1.860 112.728 114.554 0.056 0.000 2.942 280 T HA 0.667 5.021 4.350 0.006 0.000 0.289 280 T C 0.072 175.001 174.700 0.383 0.000 1.044 280 T CA -0.812 61.416 62.100 0.214 0.000 1.023 280 T CB 1.108 70.062 68.868 0.142 0.000 1.123 280 T HN 0.372 nan 8.240 nan 0.000 0.512 281 I N 2.037 122.796 120.570 0.316 0.000 2.447 281 I HA 0.310 4.483 4.170 0.006 0.000 0.287 281 I C 0.080 176.202 176.117 0.009 0.000 1.023 281 I CA -1.173 60.190 61.300 0.106 0.000 1.083 281 I CB 1.717 39.552 38.000 -0.275 0.000 1.245 281 I HN 0.754 nan 8.210 nan 0.000 0.434 282 L N 6.828 128.004 121.223 -0.079 0.000 3.829 282 L HA -0.325 4.019 4.340 0.006 0.000 0.440 282 L C 1.241 178.213 176.870 0.170 0.000 1.192 282 L CA 0.932 55.762 54.840 -0.016 0.000 0.848 282 L CB -1.606 40.332 42.059 -0.201 0.000 1.744 282 L HN 1.177 nan 8.230 nan 0.000 0.920 283 G N -1.595 107.303 108.800 0.162 0.000 2.199 283 G HA2 -0.321 3.643 3.960 0.006 0.000 0.254 283 G HA3 -0.321 3.643 3.960 0.006 0.000 0.254 283 G C 0.254 175.272 174.900 0.196 0.000 0.982 283 G CA 0.399 45.597 45.100 0.164 0.000 0.632 283 G HN 0.642 nan 8.290 nan 0.000 0.529 284 S N 0.097 115.967 115.700 0.284 0.000 2.489 284 S HA 0.599 5.072 4.470 0.006 0.000 0.291 284 S C 1.571 176.326 174.600 0.259 0.000 1.151 284 S CA 0.865 59.238 58.200 0.288 0.000 1.082 284 S CB 1.328 64.778 63.200 0.417 0.000 1.019 284 S HN 0.988 nan 8.310 nan 0.000 0.492 285 T N 2.058 116.716 114.554 0.173 0.000 3.100 285 T HA 0.234 4.588 4.350 0.006 0.000 0.253 285 T C 0.686 175.474 174.700 0.146 0.000 1.118 285 T CA 0.150 62.340 62.100 0.150 0.000 1.058 285 T CB -0.832 68.092 68.868 0.093 0.000 0.953 285 T HN 0.646 nan 8.240 nan 0.000 0.515 286 I N -1.879 118.768 120.570 0.128 0.000 2.957 286 I HA 0.624 4.797 4.170 0.006 0.000 0.310 286 I C -0.771 175.357 176.117 0.018 0.000 1.063 286 I CA -2.057 59.285 61.300 0.069 0.000 1.033 286 I CB 1.647 39.649 38.000 0.002 0.000 1.230 286 I HN -0.194 nan 8.210 nan 0.000 0.447 287 L N 3.199 124.402 121.223 -0.034 0.000 2.315 287 L HA 0.318 4.661 4.340 0.006 0.000 0.283 287 L C 0.143 176.699 176.870 -0.524 0.000 1.089 287 L CA -0.182 54.548 54.840 -0.185 0.000 0.833 287 L CB 0.004 42.103 42.059 0.066 0.000 1.170 287 L HN 0.557 nan 8.230 nan 0.000 0.442 288 E N 3.185 122.612 120.200 -1.289 0.000 2.283 288 E HA 0.074 4.427 4.350 0.006 0.000 0.278 288 E C -0.241 176.008 176.600 -0.586 0.000 1.027 288 E CA -0.139 55.677 56.400 -0.973 0.000 0.843 288 E CB 1.770 30.685 29.700 -1.308 0.000 1.062 288 E HN 0.563 nan 8.360 nan 0.000 0.401 289 D N 1.205 121.399 120.400 -0.344 0.000 2.563 289 D HA 0.001 4.645 4.640 0.006 0.000 0.237 289 D C 0.123 176.311 176.300 -0.187 0.000 1.282 289 D CA -0.051 53.820 54.000 -0.215 0.000 0.816 289 D CB 0.157 40.815 40.800 -0.236 0.000 1.066 289 D HN 0.319 nan 8.370 nan 0.000 0.501 290 E N 0.084 120.126 120.200 -0.263 0.000 2.496 290 E HA 0.177 4.530 4.350 0.006 0.000 0.200 290 E C -0.719 175.601 176.600 -0.466 0.000 1.016 290 E CA -0.290 55.899 56.400 -0.352 0.000 0.962 290 E CB 0.357 29.805 29.700 -0.419 0.000 1.071 290 E HN 0.198 nan 8.360 nan 0.000 0.457 291 F N 1.186 121.131 119.950 -0.009 0.000 2.449 291 F HA 0.165 4.695 4.527 0.005 0.000 0.342 291 F C 1.035 176.905 175.800 0.117 0.000 1.127 291 F CA -0.993 57.069 58.000 0.103 0.000 0.975 291 F CB 1.463 40.642 39.000 0.298 0.000 1.146 291 F HN -0.200 nan 8.300 nan 0.000 0.444 292 T N 0.325 115.046 114.554 0.279 0.000 2.849 292 T HA 0.261 4.614 4.350 0.006 0.000 0.284 292 T C -1.999 172.859 174.700 0.264 0.000 1.004 292 T CA -1.807 60.430 62.100 0.227 0.000 1.021 292 T CB 1.440 70.429 68.868 0.203 0.000 1.013 292 T HN 0.243 nan 8.240 nan 0.000 0.527 293 P HA -0.084 nan 4.420 nan 0.000 0.216 293 P C 1.214 178.624 177.300 0.184 0.000 1.153 293 P CA 0.888 64.089 63.100 0.169 0.000 0.858 293 P CB -0.155 31.621 31.700 0.128 0.000 0.789 294 F N 0.832 120.841 119.950 0.098 0.000 2.095 294 F HA -0.211 4.319 4.527 0.006 0.000 0.298 294 F C 1.669 177.540 175.800 0.118 0.000 1.104 294 F CA 1.725 59.783 58.000 0.096 0.000 1.232 294 F CB -0.594 38.461 39.000 0.092 0.000 0.987 294 F HN -0.160 nan 8.300 nan 0.000 0.475 295 D N -0.010 120.566 120.400 0.294 0.000 2.117 295 D HA -0.157 4.487 4.640 0.006 0.000 0.197 295 D C 2.540 178.938 176.300 0.163 0.000 0.987 295 D CA 1.549 55.686 54.000 0.228 0.000 0.829 295 D CB -0.642 40.381 40.800 0.373 0.000 0.961 295 D HN 0.245 nan 8.370 nan 0.000 0.460 296 V N 0.595 120.646 119.914 0.228 0.000 2.295 296 V HA -0.190 3.934 4.120 0.006 0.000 0.246 296 V C 2.633 178.771 176.094 0.074 0.000 1.049 296 V CA 1.012 63.446 62.300 0.223 0.000 1.024 296 V CB -0.408 31.512 31.823 0.163 0.000 0.648 296 V HN 0.062 nan 8.190 nan 0.000 0.447 297 V N 0.339 120.234 119.914 -0.031 0.000 2.407 297 V HA -0.260 3.864 4.120 0.006 0.000 0.248 297 V C 2.589 178.584 176.094 -0.165 0.000 1.055 297 V CA 2.362 64.601 62.300 -0.102 0.000 1.049 297 V CB -0.803 30.937 31.823 -0.137 0.000 0.662 297 V HN 0.591 nan 8.190 nan 0.000 0.455 298 R N 0.192 120.521 120.500 -0.285 0.000 2.073 298 R HA -0.238 4.106 4.340 0.006 0.000 0.234 298 R C 2.306 178.532 176.300 -0.123 0.000 1.134 298 R CA 2.344 58.286 56.100 -0.263 0.000 0.952 298 R CB -0.264 29.832 30.300 -0.339 0.000 0.850 298 R HN 0.608 nan 8.270 nan 0.000 0.433 299 Q N -0.557 119.199 119.800 -0.073 0.000 2.259 299 Q HA 0.080 4.423 4.340 0.006 0.000 0.201 299 Q C -0.136 175.878 176.000 0.025 0.000 0.938 299 Q CA 0.358 56.127 55.803 -0.057 0.000 0.872 299 Q CB 0.429 29.070 28.738 -0.161 0.000 0.971 299 Q HN 0.369 nan 8.270 nan 0.000 0.494 300 C N 1.104 120.457 119.300 0.089 0.000 2.595 300 C HA 0.323 4.786 4.460 0.006 0.000 0.384 300 C C 0.805 175.811 174.990 0.026 0.000 1.289 300 C CA -0.662 58.410 59.018 0.089 0.000 2.372 300 C CB 0.842 28.631 27.740 0.082 0.000 2.593 300 C HN 0.485 nan 8.230 nan 0.000 0.639 301 S N 0.948 116.659 115.700 0.019 0.000 2.563 301 S HA 0.210 4.683 4.470 0.006 0.000 0.284 301 S C 1.270 175.869 174.600 -0.001 0.000 1.331 301 S CA 0.338 58.539 58.200 0.002 0.000 1.047 301 S CB 0.588 63.785 63.200 -0.004 0.000 0.859 301 S HN 0.984 nan 8.310 nan 0.000 0.514 302 G N 2.022 110.819 108.800 -0.006 0.000 2.920 302 G HA2 0.219 4.182 3.960 0.006 0.000 0.208 302 G HA3 0.219 4.182 3.960 0.006 0.000 0.208 302 G C 0.267 175.165 174.900 -0.002 0.000 1.159 302 G CA 0.623 45.718 45.100 -0.007 0.000 0.784 302 G HN 1.142 nan 8.290 nan 0.000 0.535 303 V N -0.910 119.005 119.914 0.002 0.000 2.487 303 V HA 0.758 4.881 4.120 0.006 0.000 0.298 303 V C -0.149 175.962 176.094 0.029 0.000 1.028 303 V CA -0.361 61.946 62.300 0.011 0.000 0.860 303 V CB 1.250 33.078 31.823 0.007 0.000 0.991 303 V HN 0.096 nan 8.190 nan 0.000 0.427 304 T N 4.006 118.586 114.554 0.042 0.000 2.904 304 T HA 0.459 4.813 4.350 0.006 0.000 0.290 304 T C -0.246 174.543 174.700 0.149 0.000 1.018 304 T CA -0.347 61.797 62.100 0.073 0.000 1.075 304 T CB 0.968 69.864 68.868 0.046 0.000 0.986 304 T HN 0.805 nan 8.240 nan 0.000 0.523 305 F N 4.482 124.414 119.950 -0.031 0.000 2.619 305 F HA 0.325 4.856 4.527 0.006 0.000 0.350 305 F C 0.807 176.584 175.800 -0.037 0.000 1.259 305 F CA -1.471 56.510 58.000 -0.031 0.000 1.204 305 F CB -1.116 37.865 39.000 -0.031 0.000 1.556 305 F HN 0.706 nan 8.300 nan 0.000 0.650 306 Q N 0.000 119.847 119.800 0.079 0.000 2.315 306 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 306 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 306 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481