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 2v6n_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 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 G N 0.502 109.340 108.800 0.064 0.000 2.619 2 G HA2 0.290 4.244 3.960 -0.010 0.000 0.686 2 G HA3 0.290 4.244 3.960 -0.010 0.000 0.686 2 G C -1.485 173.520 174.900 0.174 0.000 1.256 2 G CA -0.211 44.941 45.100 0.085 0.000 0.826 2 G HN 1.480 nan 8.290 nan 0.000 0.619 3 F N 1.451 121.376 119.950 -0.041 0.000 2.722 3 F HA 0.735 5.256 4.527 -0.010 0.000 0.336 3 F C -0.462 175.317 175.800 -0.035 0.000 1.216 3 F CA -0.859 57.089 58.000 -0.087 0.000 1.065 3 F CB 1.499 40.405 39.000 -0.157 0.000 1.325 3 F HN 0.623 nan 8.300 nan 0.000 0.524 4 R N 3.540 123.777 120.500 -0.438 0.000 2.771 4 R HA 0.384 4.718 4.340 -0.010 0.000 0.274 4 R C -1.044 175.198 176.300 -0.098 0.000 0.987 4 R CA -1.212 54.795 56.100 -0.154 0.000 0.908 4 R CB 2.173 32.412 30.300 -0.101 0.000 1.213 4 R HN 0.622 nan 8.270 nan 0.000 0.468 5 K N 2.033 122.503 120.400 0.117 0.000 2.382 5 K HA 0.197 4.510 4.320 -0.010 0.000 0.286 5 K C 0.020 176.577 176.600 -0.071 0.000 1.062 5 K CA 0.568 56.886 56.287 0.051 0.000 1.000 5 K CB 0.433 32.876 32.500 -0.095 0.000 0.954 5 K HN 0.249 nan 8.250 nan 0.000 0.470 6 M N 2.953 122.476 119.600 -0.128 0.000 2.114 6 M HA 0.269 4.742 4.480 -0.010 0.000 0.332 6 M C -0.334 175.804 176.300 -0.269 0.000 1.014 6 M CA -0.560 54.628 55.300 -0.186 0.000 0.956 6 M CB 1.789 34.251 32.600 -0.230 0.000 1.551 6 M HN 0.652 nan 8.290 nan 0.000 0.427 7 A N 3.661 126.352 122.820 -0.216 0.000 2.287 7 A HA 0.658 4.972 4.320 -0.010 0.000 0.273 7 A C -0.645 176.780 177.584 -0.265 0.000 1.091 7 A CA -0.324 51.567 52.037 -0.243 0.000 0.817 7 A CB 0.340 19.270 19.000 -0.116 0.000 1.069 7 A HN 0.735 nan 8.150 nan 0.000 0.492 8 F N 0.618 120.522 119.950 -0.076 0.000 2.459 8 F HA 0.333 4.854 4.527 -0.010 0.000 0.346 8 F C -1.588 174.295 175.800 0.138 0.000 1.128 8 F CA -1.331 56.691 58.000 0.036 0.000 1.268 8 F CB 0.341 39.383 39.000 0.071 0.000 1.161 8 F HN 0.323 nan 8.300 nan 0.000 0.583 9 P HA -0.014 nan 4.420 nan 0.000 0.265 9 P C 0.055 177.528 177.300 0.289 0.000 1.193 9 P CA 0.222 63.463 63.100 0.235 0.000 0.765 9 P CB 0.665 32.464 31.700 0.167 0.000 0.823 10 S N 1.045 116.881 115.700 0.226 0.000 2.556 10 S HA 0.073 4.536 4.470 -0.010 0.000 0.216 10 S C 2.024 176.636 174.600 0.020 0.000 0.970 10 S CA 0.369 58.682 58.200 0.189 0.000 0.912 10 S CB -0.762 62.580 63.200 0.236 0.000 0.790 10 S HN 0.473 nan 8.310 nan 0.000 0.504 11 G N 2.634 111.458 108.800 0.041 0.000 2.469 11 G HA2 -0.236 3.717 3.960 -0.010 0.000 0.219 11 G HA3 -0.236 3.717 3.960 -0.010 0.000 0.219 11 G C 1.469 176.354 174.900 -0.025 0.000 1.150 11 G CA 0.883 45.992 45.100 0.014 0.000 0.763 11 G HN 0.575 nan 8.290 nan 0.000 0.561 12 K N -0.296 120.073 120.400 -0.053 0.000 2.211 12 K HA 0.045 4.359 4.320 -0.010 0.000 0.203 12 K C 2.436 178.975 176.600 -0.101 0.000 1.050 12 K CA 0.757 57.001 56.287 -0.072 0.000 0.945 12 K CB 0.021 32.473 32.500 -0.080 0.000 0.732 12 K HN 0.286 nan 8.250 nan 0.000 0.451 13 V N 1.115 120.905 119.914 -0.207 0.000 2.599 13 V HA -0.125 3.989 4.120 -0.010 0.000 0.245 13 V C 1.693 177.748 176.094 -0.065 0.000 1.046 13 V CA 1.314 63.500 62.300 -0.190 0.000 1.065 13 V CB -0.246 31.245 31.823 -0.553 0.000 0.703 13 V HN 0.264 nan 8.190 nan 0.000 0.464 14 E N 1.076 121.249 120.200 -0.045 0.000 2.160 14 E HA -0.184 4.160 4.350 -0.010 0.000 0.195 14 E C 2.195 178.812 176.600 0.028 0.000 0.991 14 E CA 1.347 57.755 56.400 0.012 0.000 0.810 14 E CB -0.415 29.302 29.700 0.028 0.000 0.742 14 E HN 0.632 nan 8.360 nan 0.000 0.466 15 G N -0.128 108.678 108.800 0.010 0.000 2.679 15 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.212 15 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.212 15 G C 1.232 176.141 174.900 0.016 0.000 1.137 15 G CA 0.363 45.470 45.100 0.012 0.000 0.787 15 G HN 0.288 nan 8.290 nan 0.000 0.534 16 C N 0.509 119.824 119.300 0.024 0.000 2.926 16 C HA 0.426 4.880 4.460 -0.010 0.000 0.272 16 C C 0.638 175.700 174.990 0.121 0.000 1.249 16 C CA -0.745 58.300 59.018 0.045 0.000 1.691 16 C CB -0.660 27.068 27.740 -0.020 0.000 1.983 16 C HN 0.239 nan 8.230 nan 0.000 0.615 17 M N 2.253 121.913 119.600 0.100 0.000 2.180 17 M HA 0.434 4.908 4.480 -0.010 0.000 0.358 17 M C -0.051 176.315 176.300 0.110 0.000 1.233 17 M CA 0.207 55.557 55.300 0.084 0.000 1.114 17 M CB 0.482 33.118 32.600 0.060 0.000 1.594 17 M HN 0.205 nan 8.290 nan 0.000 0.467 18 V N 1.394 121.351 119.914 0.073 0.000 3.158 18 V HA 0.664 4.778 4.120 -0.010 0.000 0.311 18 V C -0.864 175.228 176.094 -0.004 0.000 1.181 18 V CA -1.045 61.271 62.300 0.026 0.000 1.054 18 V CB 2.078 33.873 31.823 -0.046 0.000 1.085 18 V HN 0.850 nan 8.190 nan 0.000 0.446 19 Q N 0.472 120.259 119.800 -0.021 0.000 2.256 19 Q HA 0.747 5.081 4.340 -0.010 0.000 0.257 19 Q C -1.663 174.319 176.000 -0.031 0.000 0.936 19 Q CA -0.618 55.177 55.803 -0.014 0.000 0.903 19 Q CB 2.030 30.768 28.738 0.000 0.000 1.263 19 Q HN 0.801 nan 8.270 nan 0.000 0.440 20 V N 2.979 122.883 119.914 -0.015 0.000 2.588 20 V HA 0.534 4.648 4.120 -0.010 0.000 0.304 20 V C -0.636 175.468 176.094 0.018 0.000 1.042 20 V CA -0.635 61.666 62.300 0.002 0.000 0.877 20 V CB 2.087 33.915 31.823 0.009 0.000 0.996 20 V HN 0.859 nan 8.190 nan 0.000 0.425 21 T N 2.991 117.557 114.554 0.020 0.000 2.886 21 T HA 0.508 4.852 4.350 -0.010 0.000 0.292 21 T C -1.074 173.596 174.700 -0.049 0.000 1.012 21 T CA -0.409 61.684 62.100 -0.011 0.000 0.982 21 T CB 1.594 70.450 68.868 -0.019 0.000 1.018 21 T HN 0.802 nan 8.240 nan 0.000 0.451 22 C N 3.159 122.393 119.300 -0.110 0.000 2.505 22 C HA 0.752 5.205 4.460 -0.010 0.000 0.342 22 C C 1.265 176.140 174.990 -0.191 0.000 1.121 22 C CA 0.943 59.812 59.018 -0.248 0.000 1.306 22 C CB -0.568 26.938 27.740 -0.390 0.000 1.897 22 C HN 1.306 nan 8.230 nan 0.000 0.446 23 G N 5.244 113.936 108.800 -0.179 0.000 2.591 23 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.298 23 G HA3 -0.316 3.638 3.960 -0.010 0.000 0.298 23 G C 0.926 175.773 174.900 -0.089 0.000 1.195 23 G CA 1.400 46.423 45.100 -0.127 0.000 0.989 23 G HN 1.796 nan 8.290 nan 0.000 0.551 24 T N -2.146 112.363 114.554 -0.076 0.000 3.069 24 T HA 0.464 4.808 4.350 -0.010 0.000 0.252 24 T C 0.813 175.487 174.700 -0.042 0.000 1.053 24 T CA 1.329 63.399 62.100 -0.050 0.000 0.964 24 T CB 0.195 69.040 68.868 -0.038 0.000 1.005 24 T HN 0.762 nan 8.240 nan 0.000 0.532 25 T N 2.935 117.451 114.554 -0.063 0.000 2.744 25 T HA 0.527 4.871 4.350 -0.010 0.000 0.291 25 T C -0.400 174.284 174.700 -0.027 0.000 0.957 25 T CA -0.299 61.770 62.100 -0.052 0.000 1.002 25 T CB 1.389 70.188 68.868 -0.114 0.000 0.919 25 T HN 0.184 nan 8.240 nan 0.000 0.468 26 T N 4.459 119.017 114.554 0.007 0.000 2.887 26 T HA 0.764 5.107 4.350 -0.010 0.000 0.288 26 T C -0.757 173.964 174.700 0.036 0.000 1.021 26 T CA -0.718 61.392 62.100 0.018 0.000 1.000 26 T CB 1.093 69.975 68.868 0.023 0.000 1.034 26 T HN 0.518 nan 8.240 nan 0.000 0.467 27 L N 0.101 121.337 121.223 0.021 0.000 2.816 27 L HA 0.695 5.029 4.340 -0.010 0.000 0.262 27 L C -1.166 175.694 176.870 -0.017 0.000 1.106 27 L CA -1.138 53.705 54.840 0.005 0.000 0.973 27 L CB 0.579 42.640 42.059 0.004 0.000 1.570 27 L HN 0.354 nan 8.230 nan 0.000 0.379 28 N N -0.375 118.295 118.700 -0.050 0.000 2.487 28 N HA 0.746 5.480 4.740 -0.010 0.000 0.292 28 N C -0.555 174.920 175.510 -0.058 0.000 1.108 28 N CA 0.088 53.110 53.050 -0.048 0.000 0.956 28 N CB 1.999 40.448 38.487 -0.064 0.000 1.176 28 N HN 1.020 nan 8.380 nan 0.000 0.484 29 G N -0.113 108.664 108.800 -0.039 0.000 2.658 29 G HA2 0.570 4.524 3.960 -0.010 0.000 0.292 29 G HA3 0.570 4.524 3.960 -0.010 0.000 0.292 29 G C -1.623 173.273 174.900 -0.008 0.000 1.320 29 G CA -0.424 44.653 45.100 -0.038 0.000 0.933 29 G HN 0.380 nan 8.290 nan 0.000 0.476 30 L N 0.496 121.725 121.223 0.010 0.000 2.319 30 L HA 0.702 5.036 4.340 -0.010 0.000 0.281 30 L C -1.518 175.446 176.870 0.158 0.000 1.005 30 L CA -0.896 53.945 54.840 0.002 0.000 0.828 30 L CB 1.342 43.278 42.059 -0.205 0.000 1.227 30 L HN 0.566 nan 8.230 nan 0.000 0.415 31 W N 7.956 129.211 121.300 -0.075 0.000 2.283 31 W HA 0.625 5.279 4.660 -0.010 0.000 0.317 31 W C -1.901 174.578 176.519 -0.067 0.000 1.042 31 W CA -1.366 55.951 57.345 -0.047 0.000 1.348 31 W CB 0.715 30.150 29.460 -0.042 0.000 1.216 31 W HN 0.366 nan 8.180 nan 0.000 0.404 32 L N 8.141 129.416 121.223 0.086 0.000 2.381 32 L HA 0.312 4.646 4.340 -0.010 0.000 0.274 32 L C 0.403 177.266 176.870 -0.010 0.000 0.988 32 L CA -0.803 53.954 54.840 -0.138 0.000 0.824 32 L CB 1.705 43.540 42.059 -0.374 0.000 1.263 32 L HN 0.395 nan 8.230 nan 0.000 0.410 33 D N 1.708 122.049 120.400 -0.099 0.000 3.452 33 D HA -0.282 4.352 4.640 -0.010 0.000 0.164 33 D C 0.472 176.807 176.300 0.059 0.000 1.074 33 D CA 1.984 55.972 54.000 -0.019 0.000 1.069 33 D CB -0.268 40.585 40.800 0.088 0.000 0.527 33 D HN 0.946 nan 8.370 nan 0.000 0.558 34 D N 0.532 121.012 120.400 0.134 0.000 2.395 34 D HA 0.115 4.749 4.640 -0.010 0.000 0.226 34 D C -0.293 176.098 176.300 0.152 0.000 1.146 34 D CA 0.140 54.260 54.000 0.200 0.000 0.830 34 D CB -0.277 40.593 40.800 0.116 0.000 0.958 34 D HN 0.147 nan 8.370 nan 0.000 0.501 35 T N -0.307 114.341 114.554 0.156 0.000 2.856 35 T HA 0.474 4.818 4.350 -0.010 0.000 0.283 35 T C -0.404 174.300 174.700 0.007 0.000 1.008 35 T CA -0.654 61.425 62.100 -0.035 0.000 0.997 35 T CB 2.485 71.215 68.868 -0.230 0.000 0.992 35 T HN -0.141 nan 8.240 nan 0.000 0.454 36 V N 3.657 123.462 119.914 -0.181 0.000 2.384 36 V HA 0.392 4.506 4.120 -0.010 0.000 0.287 36 V C -1.124 174.787 176.094 -0.305 0.000 1.020 36 V CA -0.903 61.314 62.300 -0.138 0.000 0.850 36 V CB 0.548 32.265 31.823 -0.177 0.000 0.987 36 V HN 0.785 nan 8.190 nan 0.000 0.436 37 Y N 4.010 124.257 120.300 -0.089 0.000 2.308 37 Y HA 0.647 5.191 4.550 -0.010 0.000 0.329 37 Y C 0.592 176.400 175.900 -0.153 0.000 1.111 37 Y CA -0.578 57.443 58.100 -0.131 0.000 1.179 37 Y CB 1.414 39.768 38.460 -0.178 0.000 1.201 37 Y HN 0.858 nan 8.280 nan 0.000 0.483 38 C N 1.611 120.892 119.300 -0.032 0.000 3.311 38 C HA 0.670 5.123 4.460 -0.010 0.000 0.325 38 C C -3.053 171.866 174.990 -0.118 0.000 1.352 38 C CA -2.828 56.138 59.018 -0.087 0.000 1.308 38 C CB 1.733 29.429 27.740 -0.074 0.000 1.619 38 C HN 0.508 nan 8.230 nan 0.000 0.469 39 P HA 0.197 nan 4.420 nan 0.000 0.266 39 P C 0.774 178.040 177.300 -0.058 0.000 1.195 39 P CA 0.114 63.051 63.100 -0.272 0.000 0.768 39 P CB 0.451 31.811 31.700 -0.567 0.000 0.838 40 R N 2.603 123.094 120.500 -0.016 0.000 2.241 40 R HA -0.216 4.118 4.340 -0.010 0.000 0.224 40 R C 1.565 177.968 176.300 0.170 0.000 1.101 40 R CA 1.212 57.324 56.100 0.020 0.000 0.995 40 R CB -1.177 29.035 30.300 -0.146 0.000 0.870 40 R HN 0.460 nan 8.270 nan 0.000 0.463 41 H N 1.164 120.279 119.070 0.076 0.000 2.472 41 H HA -0.134 4.416 4.556 -0.010 0.000 0.296 41 H C 1.762 177.157 175.328 0.112 0.000 1.120 41 H CA 1.685 57.827 56.048 0.155 0.000 1.250 41 H CB -0.086 29.697 29.762 0.034 0.000 1.366 41 H HN 0.120 nan 8.280 nan 0.000 0.524 42 V N 1.135 121.076 119.914 0.044 0.000 2.720 42 V HA -0.152 3.962 4.120 -0.010 0.000 0.256 42 V C 2.057 178.114 176.094 -0.062 0.000 1.082 42 V CA 1.682 63.968 62.300 -0.023 0.000 1.101 42 V CB -0.677 31.184 31.823 0.062 0.000 0.693 42 V HN 0.672 nan 8.190 nan 0.000 0.479 43 I N -2.646 117.927 120.570 0.006 0.000 3.812 43 I HA 0.228 4.392 4.170 -0.010 0.000 0.320 43 I C 0.479 176.539 176.117 -0.095 0.000 1.276 43 I CA -0.325 60.949 61.300 -0.044 0.000 1.164 43 I CB -0.695 37.331 38.000 0.043 0.000 1.009 43 I HN 0.152 nan 8.210 nan 0.000 0.431 44 C N 1.762 120.972 119.300 -0.150 0.000 2.391 44 C HA 0.656 5.110 4.460 -0.010 0.000 0.339 44 C C 1.031 175.897 174.990 -0.205 0.000 1.205 44 C CA -0.216 58.689 59.018 -0.188 0.000 1.937 44 C CB 1.451 29.083 27.740 -0.180 0.000 2.341 44 C HN 0.575 nan 8.230 nan 0.000 0.516 45 T N -0.394 114.076 114.554 -0.139 0.000 2.948 45 T HA 0.550 4.894 4.350 -0.010 0.000 0.285 45 T C 1.111 175.776 174.700 -0.059 0.000 1.019 45 T CA -0.017 62.024 62.100 -0.098 0.000 1.013 45 T CB 1.251 70.074 68.868 -0.076 0.000 1.117 45 T HN 0.787 nan 8.240 nan 0.000 0.533 46 A N 0.400 123.206 122.820 -0.023 0.000 1.997 46 A HA -0.169 4.145 4.320 -0.010 0.000 0.221 46 A C 1.965 179.549 177.584 -0.000 0.000 1.172 46 A CA 2.025 54.068 52.037 0.010 0.000 0.645 46 A CB -1.007 18.004 19.000 0.018 0.000 0.813 46 A HN 0.925 nan 8.150 nan 0.000 0.454 47 E N 0.263 120.450 120.200 -0.020 0.000 2.170 47 E HA -0.063 4.281 4.350 -0.010 0.000 0.191 47 E C 1.243 177.820 176.600 -0.038 0.000 0.981 47 E CA 0.883 57.268 56.400 -0.024 0.000 0.830 47 E CB -0.216 29.467 29.700 -0.028 0.000 0.775 47 E HN 0.536 nan 8.360 nan 0.000 0.470 48 D N 0.359 120.724 120.400 -0.059 0.000 2.263 48 D HA -0.120 4.514 4.640 -0.010 0.000 0.208 48 D C 1.473 177.728 176.300 -0.076 0.000 0.971 48 D CA 0.801 54.746 54.000 -0.091 0.000 0.867 48 D CB -0.024 40.695 40.800 -0.135 0.000 0.929 48 D HN 0.154 nan 8.370 nan 0.000 0.492 49 M N -0.044 119.542 119.600 -0.023 0.000 2.394 49 M HA 0.014 4.488 4.480 -0.010 0.000 0.264 49 M C 2.135 178.451 176.300 0.026 0.000 1.073 49 M CA 0.515 55.831 55.300 0.027 0.000 1.111 49 M CB -0.517 32.136 32.600 0.088 0.000 1.401 49 M HN 0.059 nan 8.290 nan 0.000 0.448 50 L N -0.615 120.612 121.223 0.006 0.000 2.109 50 L HA -0.098 4.235 4.340 -0.010 0.000 0.207 50 L C 0.705 177.575 176.870 0.001 0.000 1.086 50 L CA 0.827 55.673 54.840 0.009 0.000 0.760 50 L CB -0.216 41.846 42.059 0.004 0.000 0.910 50 L HN 0.288 nan 8.230 nan 0.000 0.437 51 N N -0.415 118.271 118.700 -0.023 0.000 2.697 51 N HA 0.199 4.933 4.740 -0.010 0.000 0.253 51 N C -2.696 172.765 175.510 -0.082 0.000 1.604 51 N CA -1.168 51.862 53.050 -0.033 0.000 0.772 51 N CB 0.806 39.278 38.487 -0.026 0.000 1.267 51 N HN -0.122 nan 8.380 nan 0.000 0.510 52 P HA 0.297 nan 4.420 nan 0.000 0.290 52 P C -0.964 176.159 177.300 -0.296 0.000 1.276 52 P CA -0.373 62.539 63.100 -0.314 0.000 0.808 52 P CB 1.012 32.351 31.700 -0.601 0.000 0.966 53 N N 2.529 121.086 118.700 -0.238 0.000 2.546 53 N HA 0.100 4.834 4.740 -0.010 0.000 0.238 53 N C 0.375 175.815 175.510 -0.118 0.000 0.984 53 N CA -0.306 52.679 53.050 -0.108 0.000 0.935 53 N CB 0.414 38.877 38.487 -0.041 0.000 1.122 53 N HN 0.250 nan 8.380 nan 0.000 0.510 54 Y N 2.278 122.596 120.300 0.030 0.000 2.224 54 Y HA -0.163 4.381 4.550 -0.010 0.000 0.289 54 Y C 1.796 177.718 175.900 0.037 0.000 1.146 54 Y CA 1.164 59.286 58.100 0.038 0.000 1.182 54 Y CB 0.294 38.786 38.460 0.054 0.000 0.983 54 Y HN 0.537 nan 8.280 nan 0.000 0.524 55 E N 0.115 120.421 120.200 0.177 0.000 2.058 55 E HA -0.234 4.110 4.350 -0.010 0.000 0.194 55 E C 1.708 178.350 176.600 0.070 0.000 0.997 55 E CA 1.766 58.232 56.400 0.109 0.000 0.801 55 E CB -0.322 29.427 29.700 0.081 0.000 0.746 55 E HN 0.480 nan 8.360 nan 0.000 0.450 56 D N -0.552 119.871 120.400 0.038 0.000 2.149 56 D HA -0.059 4.575 4.640 -0.010 0.000 0.201 56 D C 1.732 178.029 176.300 -0.004 0.000 0.972 56 D CA 0.641 54.647 54.000 0.009 0.000 0.835 56 D CB 0.063 40.856 40.800 -0.011 0.000 0.966 56 D HN 0.057 nan 8.370 nan 0.000 0.476 57 L N -0.054 121.157 121.223 -0.020 0.000 2.046 57 L HA -0.119 4.215 4.340 -0.010 0.000 0.208 57 L C 2.285 179.160 176.870 0.008 0.000 1.077 57 L CA 0.475 55.294 54.840 -0.034 0.000 0.747 57 L CB -0.370 41.640 42.059 -0.081 0.000 0.896 57 L HN 0.227 nan 8.230 nan 0.000 0.432 58 L N -0.193 121.072 121.223 0.071 0.000 2.056 58 L HA -0.155 4.179 4.340 -0.010 0.000 0.207 58 L C 2.247 179.175 176.870 0.098 0.000 1.078 58 L CA 1.486 56.394 54.840 0.112 0.000 0.749 58 L CB -0.372 41.795 42.059 0.179 0.000 0.901 58 L HN 0.087 nan 8.230 nan 0.000 0.433 59 I N -0.384 120.235 120.570 0.081 0.000 2.567 59 I HA -0.243 3.921 4.170 -0.010 0.000 0.257 59 I C 2.228 178.369 176.117 0.040 0.000 1.184 59 I CA 1.246 62.590 61.300 0.074 0.000 1.451 59 I CB -0.279 37.750 38.000 0.049 0.000 1.089 59 I HN 0.240 nan 8.210 nan 0.000 0.441 60 R N 0.220 120.723 120.500 0.005 0.000 2.313 60 R HA 0.064 4.398 4.340 -0.010 0.000 0.199 60 R C 0.146 176.402 176.300 -0.073 0.000 0.958 60 R CA 0.213 56.294 56.100 -0.032 0.000 1.047 60 R CB -0.067 30.205 30.300 -0.046 0.000 0.955 60 R HN 0.109 nan 8.270 nan 0.000 0.481 61 K N 1.212 121.565 120.400 -0.078 0.000 2.098 61 K HA 0.244 4.558 4.320 -0.010 0.000 0.258 61 K C 0.252 176.765 176.600 -0.146 0.000 0.973 61 K CA -0.290 55.888 56.287 -0.181 0.000 0.898 61 K CB 1.861 34.210 32.500 -0.251 0.000 1.057 61 K HN -0.015 nan 8.250 nan 0.000 0.447 62 S N 0.292 115.839 115.700 -0.256 0.000 2.739 62 S HA 0.320 4.784 4.470 -0.010 0.000 0.306 62 S C 0.778 175.283 174.600 -0.159 0.000 1.115 62 S CA -0.721 57.353 58.200 -0.209 0.000 0.985 62 S CB 1.061 63.968 63.200 -0.488 0.000 1.133 62 S HN 0.427 nan 8.310 nan 0.000 0.541 63 N N 1.665 120.385 118.700 0.033 0.000 2.149 63 N HA -0.156 4.578 4.740 -0.010 0.000 0.188 63 N C 1.578 177.184 175.510 0.160 0.000 1.019 63 N CA 1.856 55.008 53.050 0.169 0.000 0.857 63 N CB -0.810 37.793 38.487 0.193 0.000 0.997 63 N HN 0.901 nan 8.380 nan 0.000 0.426 64 H N -1.197 117.923 119.070 0.084 0.000 2.547 64 H HA 0.299 4.849 4.556 -0.010 0.000 0.266 64 H C 1.055 176.362 175.328 -0.034 0.000 0.988 64 H CA 0.317 56.385 56.048 0.032 0.000 1.147 64 H CB -0.100 29.668 29.762 0.010 0.000 1.365 64 H HN -0.039 nan 8.280 nan 0.000 0.589 65 S N 0.403 115.926 115.700 -0.294 0.000 2.442 65 S HA -0.038 4.426 4.470 -0.010 0.000 0.236 65 S C 0.116 174.450 174.600 -0.443 0.000 1.007 65 S CA 0.690 58.641 58.200 -0.415 0.000 0.965 65 S CB -0.273 62.518 63.200 -0.682 0.000 0.773 65 S HN 0.265 nan 8.310 nan 0.000 0.504 66 F N 1.046 120.923 119.950 -0.122 0.000 2.427 66 F HA 0.534 5.054 4.527 -0.010 0.000 0.346 66 F C -0.285 175.469 175.800 -0.076 0.000 1.120 66 F CA -1.177 56.758 58.000 -0.107 0.000 1.033 66 F CB 1.093 40.015 39.000 -0.129 0.000 1.126 66 F HN -0.071 nan 8.300 nan 0.000 0.462 67 L N 5.433 126.702 121.223 0.078 0.000 2.280 67 L HA 0.732 5.066 4.340 -0.010 0.000 0.287 67 L C -1.200 175.672 176.870 0.003 0.000 1.023 67 L CA -0.549 54.306 54.840 0.024 0.000 0.819 67 L CB 1.139 43.195 42.059 -0.005 0.000 1.212 67 L HN 0.352 nan 8.230 nan 0.000 0.420 68 V N 5.335 125.222 119.914 -0.045 0.000 2.448 68 V HA 0.534 4.648 4.120 -0.010 0.000 0.295 68 V C -0.425 175.583 176.094 -0.143 0.000 1.025 68 V CA -0.523 61.710 62.300 -0.112 0.000 0.859 68 V CB 1.472 33.180 31.823 -0.192 0.000 0.988 68 V HN 0.777 nan 8.190 nan 0.000 0.431 69 Q N 2.969 122.695 119.800 -0.123 0.000 2.310 69 Q HA 0.734 5.068 4.340 -0.010 0.000 0.270 69 Q C -0.562 175.378 176.000 -0.100 0.000 1.025 69 Q CA -0.545 55.197 55.803 -0.102 0.000 0.772 69 Q CB 2.548 31.257 28.738 -0.048 0.000 1.253 69 Q HN 0.884 nan 8.270 nan 0.000 0.450 70 A N 2.448 125.201 122.820 -0.112 0.000 2.394 70 A HA 0.714 5.028 4.320 -0.010 0.000 0.333 70 A C 0.801 178.403 177.584 0.030 0.000 1.397 70 A CA 0.346 52.367 52.037 -0.025 0.000 0.884 70 A CB -0.055 18.928 19.000 -0.028 0.000 1.147 70 A HN 0.940 nan 8.150 nan 0.000 0.505 71 G N 2.664 111.488 108.800 0.041 0.000 2.634 71 G HA2 -0.382 3.572 3.960 -0.010 0.000 0.318 71 G HA3 -0.382 3.572 3.960 -0.010 0.000 0.318 71 G C 0.873 175.786 174.900 0.023 0.000 1.207 71 G CA 0.744 45.868 45.100 0.041 0.000 0.987 71 G HN 0.729 nan 8.290 nan 0.000 0.547 72 N N 0.772 119.487 118.700 0.025 0.000 2.299 72 N HA 0.182 4.916 4.740 -0.010 0.000 0.187 72 N C 0.826 176.340 175.510 0.006 0.000 1.099 72 N CA 0.803 53.863 53.050 0.015 0.000 0.867 72 N CB 1.134 39.633 38.487 0.020 0.000 0.974 72 N HN 0.812 nan 8.380 nan 0.000 0.477 73 V N -0.255 119.662 119.914 0.005 0.000 2.407 73 V HA 0.291 4.405 4.120 -0.010 0.000 0.278 73 V C -0.024 176.039 176.094 -0.052 0.000 1.037 73 V CA -0.808 61.487 62.300 -0.009 0.000 0.900 73 V CB 1.559 33.392 31.823 0.016 0.000 0.983 73 V HN -0.008 nan 8.190 nan 0.000 0.459 74 Q N 4.142 123.911 119.800 -0.050 0.000 2.304 74 Q HA 0.476 4.810 4.340 -0.010 0.000 0.260 74 Q C -0.947 174.990 176.000 -0.104 0.000 0.965 74 Q CA -0.246 55.514 55.803 -0.073 0.000 0.898 74 Q CB 1.544 30.255 28.738 -0.044 0.000 1.196 74 Q HN 0.799 nan 8.270 nan 0.000 0.402 75 L N 3.481 124.601 121.223 -0.172 0.000 2.282 75 L HA 0.465 4.799 4.340 -0.010 0.000 0.288 75 L C 0.269 177.060 176.870 -0.133 0.000 1.033 75 L CA -0.488 54.225 54.840 -0.211 0.000 0.807 75 L CB 1.219 43.014 42.059 -0.440 0.000 1.209 75 L HN 0.404 nan 8.230 nan 0.000 0.423 76 R N 2.568 123.020 120.500 -0.080 0.000 2.298 76 R HA 0.382 4.716 4.340 -0.010 0.000 0.310 76 R C -0.925 175.352 176.300 -0.038 0.000 1.068 76 R CA -0.543 55.535 56.100 -0.036 0.000 0.957 76 R CB 1.127 31.421 30.300 -0.012 0.000 1.003 76 R HN 0.412 nan 8.270 nan 0.000 0.454 77 V N 7.596 127.501 119.914 -0.015 0.000 2.488 77 V HA 0.088 4.202 4.120 -0.010 0.000 0.277 77 V C 1.157 177.265 176.094 0.023 0.000 1.046 77 V CA 0.095 62.383 62.300 -0.019 0.000 0.986 77 V CB 1.132 32.948 31.823 -0.012 0.000 0.989 77 V HN 0.814 nan 8.190 nan 0.000 0.475 78 I N 1.619 122.192 120.570 0.004 0.000 4.147 78 I HA 0.751 4.915 4.170 -0.010 0.000 0.329 78 I C 0.536 176.661 176.117 0.014 0.000 1.424 78 I CA -0.084 61.230 61.300 0.022 0.000 1.127 78 I CB 0.795 38.801 38.000 0.011 0.000 1.128 78 I HN 0.628 nan 8.210 nan 0.000 0.417 79 G N 1.656 110.458 108.800 0.004 0.000 2.556 79 G HA2 0.487 4.441 3.960 -0.010 0.000 0.294 79 G HA3 0.487 4.441 3.960 -0.010 0.000 0.294 79 G C -1.738 173.128 174.900 -0.057 0.000 1.516 79 G CA -0.502 44.570 45.100 -0.046 0.000 0.824 79 G HN 0.451 nan 8.290 nan 0.000 0.535 80 H N -1.436 117.543 119.070 -0.151 0.000 2.996 80 H HA 0.866 5.416 4.556 -0.010 0.000 0.368 80 H C -0.780 174.462 175.328 -0.144 0.000 1.185 80 H CA -0.533 55.376 56.048 -0.232 0.000 1.160 80 H CB 1.742 31.288 29.762 -0.361 0.000 1.820 80 H HN 1.223 nan 8.280 nan 0.000 0.547 81 S N 2.261 117.898 115.700 -0.106 0.000 2.570 81 S HA 0.470 4.934 4.470 -0.010 0.000 0.270 81 S C -0.799 173.782 174.600 -0.032 0.000 1.149 81 S CA -1.078 57.074 58.200 -0.080 0.000 0.837 81 S CB 2.460 65.602 63.200 -0.098 0.000 1.124 81 S HN 0.778 nan 8.310 nan 0.000 0.465 82 M N 2.254 121.855 119.600 0.001 0.000 2.238 82 M HA 0.488 4.962 4.480 -0.010 0.000 0.350 82 M C -0.885 175.412 176.300 -0.005 0.000 1.138 82 M CA -0.156 55.147 55.300 0.006 0.000 1.040 82 M CB 1.413 34.037 32.600 0.040 0.000 1.639 82 M HN 0.876 nan 8.290 nan 0.000 0.451 83 Q N 5.331 125.124 119.800 -0.012 0.000 2.337 83 Q HA 0.308 4.642 4.340 -0.010 0.000 0.264 83 Q C -0.547 175.435 176.000 -0.030 0.000 1.007 83 Q CA -0.527 55.272 55.803 -0.007 0.000 0.727 83 Q CB 0.835 29.584 28.738 0.018 0.000 1.256 83 Q HN 1.103 nan 8.270 nan 0.000 0.467 84 N N 1.507 120.187 118.700 -0.033 0.000 1.241 84 N HA -0.293 4.441 4.740 -0.010 0.000 0.135 84 N C 0.197 175.660 175.510 -0.078 0.000 0.723 84 N CA 1.980 55.000 53.050 -0.050 0.000 0.950 84 N CB -1.223 37.225 38.487 -0.064 0.000 1.215 84 N HN 0.723 nan 8.380 nan 0.000 0.520 85 C N 1.750 120.987 119.300 -0.105 0.000 2.625 85 C HA 0.380 4.834 4.460 -0.010 0.000 0.285 85 C C 0.752 175.711 174.990 -0.053 0.000 1.279 85 C CA -0.497 58.450 59.018 -0.119 0.000 1.698 85 C CB -2.040 25.631 27.740 -0.117 0.000 1.821 85 C HN 0.389 nan 8.230 nan 0.000 0.600 86 L N -1.846 119.342 121.223 -0.059 0.000 2.303 86 L HA 0.815 5.149 4.340 -0.010 0.000 0.266 86 L C -0.815 176.033 176.870 -0.038 0.000 1.011 86 L CA -0.765 54.053 54.840 -0.036 0.000 0.818 86 L CB 0.391 42.433 42.059 -0.027 0.000 1.326 86 L HN -0.141 nan 8.230 nan 0.000 0.435 87 L N 1.151 122.344 121.223 -0.050 0.000 2.325 87 L HA 0.647 4.981 4.340 -0.010 0.000 0.278 87 L C -0.133 176.645 176.870 -0.153 0.000 1.023 87 L CA -0.694 54.094 54.840 -0.087 0.000 0.811 87 L CB 1.619 43.612 42.059 -0.110 0.000 1.249 87 L HN 0.649 nan 8.230 nan 0.000 0.431 88 R N 3.915 124.294 120.500 -0.200 0.000 2.246 88 R HA 0.551 4.884 4.340 -0.010 0.000 0.332 88 R C -1.183 174.924 176.300 -0.322 0.000 0.974 88 R CA -0.556 55.329 56.100 -0.358 0.000 0.837 88 R CB 1.206 31.324 30.300 -0.303 0.000 1.145 88 R HN 0.489 nan 8.270 nan 0.000 0.467 89 L N 3.144 124.148 121.223 -0.364 0.000 2.272 89 L HA 0.423 4.757 4.340 -0.010 0.000 0.289 89 L C 0.270 176.997 176.870 -0.239 0.000 1.032 89 L CA -0.592 54.054 54.840 -0.322 0.000 0.810 89 L CB 1.325 43.150 42.059 -0.390 0.000 1.205 89 L HN 0.354 nan 8.230 nan 0.000 0.422 90 K N 3.261 123.561 120.400 -0.167 0.000 2.205 90 K HA 0.581 4.895 4.320 -0.010 0.000 0.279 90 K C -0.715 175.837 176.600 -0.080 0.000 1.027 90 K CA -0.509 55.716 56.287 -0.103 0.000 0.932 90 K CB 1.435 33.890 32.500 -0.075 0.000 1.032 90 K HN 0.488 nan 8.250 nan 0.000 0.466 91 V N 0.377 120.265 119.914 -0.044 0.000 3.074 91 V HA 0.294 4.408 4.120 -0.010 0.000 0.314 91 V C 0.536 176.639 176.094 0.015 0.000 1.117 91 V CA -0.698 61.574 62.300 -0.047 0.000 1.014 91 V CB 1.721 33.463 31.823 -0.134 0.000 1.057 91 V HN 0.913 nan 8.190 nan 0.000 0.438 92 D N 0.139 120.544 120.400 0.009 0.000 2.312 92 D HA -0.003 4.631 4.640 -0.010 0.000 0.211 92 D C 0.621 176.966 176.300 0.075 0.000 0.964 92 D CA 0.770 54.790 54.000 0.033 0.000 0.877 92 D CB -0.080 40.730 40.800 0.018 0.000 0.924 92 D HN 0.630 nan 8.370 nan 0.000 0.515 93 T N -0.115 114.517 114.554 0.130 0.000 2.824 93 T HA 0.373 4.717 4.350 -0.010 0.000 0.282 93 T C -0.763 174.163 174.700 0.376 0.000 0.993 93 T CA -0.749 61.489 62.100 0.230 0.000 0.967 93 T CB 1.946 70.987 68.868 0.288 0.000 0.960 93 T HN 0.021 nan 8.240 nan 0.000 0.441 94 S N 2.925 118.762 115.700 0.228 0.000 2.513 94 S HA 0.216 4.680 4.470 -0.010 0.000 0.276 94 S C 0.247 174.800 174.600 -0.079 0.000 1.254 94 S CA -0.748 57.526 58.200 0.123 0.000 1.053 94 S CB 0.093 63.317 63.200 0.040 0.000 0.958 94 S HN 0.619 nan 8.310 nan 0.000 0.491 95 N N 5.573 123.923 118.700 -0.583 0.000 2.429 95 N HA 0.135 4.868 4.740 -0.010 0.000 0.271 95 N C -1.440 173.736 175.510 -0.556 0.000 1.272 95 N CA -1.757 50.530 53.050 -1.272 0.000 0.921 95 N CB 1.094 38.438 38.487 -1.905 0.000 1.128 95 N HN 0.445 nan 8.380 nan 0.000 0.481 96 P HA -0.049 nan 4.420 nan 0.000 0.233 96 P C 0.082 177.277 177.300 -0.175 0.000 1.167 96 P CA 1.068 64.056 63.100 -0.185 0.000 0.770 96 P CB 0.325 31.966 31.700 -0.098 0.000 0.837 97 K N -0.611 119.642 120.400 -0.245 0.000 2.387 97 K HA 0.119 4.433 4.320 -0.010 0.000 0.198 97 K C 0.212 176.723 176.600 -0.148 0.000 1.022 97 K CA 0.022 56.212 56.287 -0.161 0.000 1.128 97 K CB -0.177 32.245 32.500 -0.130 0.000 0.853 97 K HN 0.051 nan 8.250 nan 0.000 0.523 98 T N 4.624 119.061 114.554 -0.194 0.000 2.822 98 T HA 0.014 4.358 4.350 -0.010 0.000 0.288 98 T C -1.886 172.816 174.700 0.003 0.000 0.991 98 T CA -0.699 61.336 62.100 -0.108 0.000 1.176 98 T CB 0.285 69.101 68.868 -0.087 0.000 0.951 98 T HN 0.166 nan 8.240 nan 0.000 0.526 99 P HA 0.310 nan 4.420 nan 0.000 0.281 99 P C -0.271 177.134 177.300 0.176 0.000 1.281 99 P CA -0.956 62.194 63.100 0.085 0.000 0.811 99 P CB 0.916 32.651 31.700 0.058 0.000 1.154 100 K N 0.523 120.979 120.400 0.093 0.000 2.448 100 K HA 0.130 4.444 4.320 -0.010 0.000 0.278 100 K C -0.697 175.983 176.600 0.133 0.000 1.009 100 K CA 0.207 56.527 56.287 0.056 0.000 0.995 100 K CB -0.167 32.329 32.500 -0.006 0.000 0.917 100 K HN 0.567 nan 8.250 nan 0.000 0.481 101 Y N -0.036 120.250 120.300 -0.023 0.000 2.670 101 Y HA 0.567 5.110 4.550 -0.010 0.000 0.334 101 Y C -1.646 174.231 175.900 -0.038 0.000 1.185 101 Y CA -1.264 56.837 58.100 0.002 0.000 1.053 101 Y CB 1.327 39.897 38.460 0.183 0.000 1.298 101 Y HN 0.423 nan 8.280 nan 0.000 0.459 102 K N 1.037 121.548 120.400 0.184 0.000 2.532 102 K HA 0.538 4.852 4.320 -0.010 0.000 0.265 102 K C -2.156 174.680 176.600 0.394 0.000 0.948 102 K CA -0.839 55.488 56.287 0.066 0.000 0.842 102 K CB 2.293 34.813 32.500 0.034 0.000 1.392 102 K HN 0.464 nan 8.250 nan 0.000 0.436 103 F N 1.834 121.886 119.950 0.171 0.000 2.420 103 F HA 0.424 4.945 4.527 -0.010 0.000 0.342 103 F C 0.163 176.007 175.800 0.073 0.000 1.113 103 F CA -1.194 56.886 58.000 0.133 0.000 1.059 103 F CB 1.557 40.595 39.000 0.063 0.000 1.128 103 F HN 0.156 nan 8.300 nan 0.000 0.475 104 V N 1.289 121.358 119.914 0.258 0.000 2.876 104 V HA 0.666 4.780 4.120 -0.010 0.000 0.312 104 V C -0.676 175.498 176.094 0.135 0.000 1.085 104 V CA -1.295 61.095 62.300 0.150 0.000 0.945 104 V CB 2.071 33.954 31.823 0.101 0.000 1.017 104 V HN 0.750 nan 8.190 nan 0.000 0.428 105 R N 3.151 123.727 120.500 0.127 0.000 2.207 105 R HA 0.646 4.980 4.340 -0.010 0.000 0.334 105 R C -0.274 176.163 176.300 0.229 0.000 1.013 105 R CA -0.638 55.576 56.100 0.190 0.000 0.858 105 R CB 0.921 31.289 30.300 0.112 0.000 1.094 105 R HN 0.898 nan 8.270 nan 0.000 0.457 106 I N 0.498 121.230 120.570 0.271 0.000 2.886 106 I HA 0.258 4.422 4.170 -0.010 0.000 0.299 106 I C -0.218 176.001 176.117 0.169 0.000 1.044 106 I CA -0.341 61.038 61.300 0.131 0.000 1.310 106 I CB 0.706 38.720 38.000 0.024 0.000 1.441 106 I HN 0.431 nan 8.210 nan 0.000 0.578 107 Q N 2.440 122.307 119.800 0.111 0.000 2.205 107 Q HA 0.532 4.866 4.340 -0.010 0.000 0.249 107 Q C -2.412 173.633 176.000 0.076 0.000 0.948 107 Q CA -2.024 53.852 55.803 0.122 0.000 0.895 107 Q CB 0.788 29.588 28.738 0.104 0.000 1.249 107 Q HN 0.463 nan 8.270 nan 0.000 0.458 108 P HA 0.077 nan 4.420 nan 0.000 0.268 108 P C 0.573 177.868 177.300 -0.009 0.000 1.205 108 P CA 0.900 64.001 63.100 0.002 0.000 0.771 108 P CB 0.433 32.100 31.700 -0.055 0.000 0.858 109 G N 0.389 109.165 108.800 -0.041 0.000 2.241 109 G HA2 -0.196 3.757 3.960 -0.010 0.000 0.244 109 G HA3 -0.196 3.757 3.960 -0.010 0.000 0.244 109 G C 0.228 175.106 174.900 -0.036 0.000 0.998 109 G CA -0.298 44.772 45.100 -0.050 0.000 0.621 109 G HN 0.529 nan 8.290 nan 0.000 0.519 110 Q N 1.034 120.831 119.800 -0.006 0.000 2.256 110 Q HA 0.589 4.923 4.340 -0.010 0.000 0.232 110 Q C 0.657 176.665 176.000 0.014 0.000 0.965 110 Q CA 0.715 56.530 55.803 0.020 0.000 0.908 110 Q CB 1.283 30.048 28.738 0.045 0.000 1.209 110 Q HN 0.656 nan 8.270 nan 0.000 0.489 111 T N -1.755 112.816 114.554 0.028 0.000 2.942 111 T HA 0.844 5.188 4.350 -0.010 0.000 0.289 111 T C -0.413 174.334 174.700 0.078 0.000 1.044 111 T CA -0.709 61.346 62.100 -0.074 0.000 1.023 111 T CB 0.991 69.788 68.868 -0.119 0.000 1.123 111 T HN 0.495 nan 8.240 nan 0.000 0.512 112 F N -2.123 117.746 119.950 -0.135 0.000 2.741 112 F HA 0.753 5.274 4.527 -0.010 0.000 0.311 112 F C -0.960 174.686 175.800 -0.258 0.000 1.149 112 F CA -1.304 56.603 58.000 -0.154 0.000 0.930 112 F CB 0.904 39.821 39.000 -0.139 0.000 1.312 112 F HN 0.563 nan 8.300 nan 0.000 0.450 113 S N 1.035 116.605 115.700 -0.218 0.000 2.554 113 S HA 0.703 5.167 4.470 -0.010 0.000 0.278 113 S C -0.737 173.675 174.600 -0.315 0.000 1.242 113 S CA -0.689 57.240 58.200 -0.452 0.000 1.051 113 S CB 1.633 64.385 63.200 -0.746 0.000 0.986 113 S HN 0.541 nan 8.310 nan 0.000 0.502 114 V N 3.774 123.511 119.914 -0.296 0.000 2.417 114 V HA 0.381 4.495 4.120 -0.010 0.000 0.291 114 V C -0.609 175.404 176.094 -0.135 0.000 1.024 114 V CA -0.721 61.487 62.300 -0.153 0.000 0.861 114 V CB 1.459 32.957 31.823 -0.543 0.000 0.985 114 V HN 0.689 nan 8.190 nan 0.000 0.436 115 L N 5.735 127.081 121.223 0.205 0.000 2.272 115 L HA 0.732 5.066 4.340 -0.010 0.000 0.284 115 L C 0.566 177.525 176.870 0.148 0.000 1.045 115 L CA -0.120 54.829 54.840 0.182 0.000 0.842 115 L CB 0.637 42.857 42.059 0.268 0.000 1.224 115 L HN 0.734 nan 8.230 nan 0.000 0.430 116 A N 4.630 127.518 122.820 0.112 0.000 2.450 116 A HA 0.545 4.859 4.320 -0.010 0.000 0.255 116 A C -0.280 177.388 177.584 0.140 0.000 1.096 116 A CA -0.193 51.972 52.037 0.213 0.000 0.778 116 A CB -0.129 19.044 19.000 0.288 0.000 1.031 116 A HN 0.799 nan 8.150 nan 0.000 0.494 117 C N 1.073 120.335 119.300 -0.063 0.000 2.898 117 C HA 0.765 5.219 4.460 -0.010 0.000 0.304 117 C C -1.189 173.557 174.990 -0.407 0.000 1.237 117 C CA -0.618 58.361 59.018 -0.066 0.000 1.529 117 C CB 0.992 28.722 27.740 -0.017 0.000 2.021 117 C HN 0.799 nan 8.230 nan 0.000 0.474 118 Y N 1.417 121.776 120.300 0.097 0.000 2.396 118 Y HA 0.384 4.927 4.550 -0.010 0.000 0.332 118 Y C 0.651 176.588 175.900 0.061 0.000 1.034 118 Y CA -0.570 57.579 58.100 0.083 0.000 1.057 118 Y CB 1.003 39.514 38.460 0.085 0.000 1.220 118 Y HN 0.814 nan 8.280 nan 0.000 0.440 119 N N 2.157 120.948 118.700 0.151 0.000 2.747 119 N HA -0.215 4.519 4.740 -0.010 0.000 0.249 119 N C 1.011 176.564 175.510 0.072 0.000 1.107 119 N CA 1.483 54.594 53.050 0.102 0.000 0.707 119 N CB -0.973 37.581 38.487 0.113 0.000 1.054 119 N HN 1.282 nan 8.380 nan 0.000 0.555 120 G N -1.619 107.214 108.800 0.055 0.000 2.179 120 G HA2 -0.309 3.644 3.960 -0.010 0.000 0.260 120 G HA3 -0.309 3.644 3.960 -0.010 0.000 0.260 120 G C -0.043 174.898 174.900 0.068 0.000 0.977 120 G CA 0.545 45.672 45.100 0.047 0.000 0.641 120 G HN 0.483 nan 8.290 nan 0.000 0.533 121 S N 2.149 117.906 115.700 0.096 0.000 2.448 121 S HA 0.571 5.035 4.470 -0.010 0.000 0.320 121 S C -2.225 172.455 174.600 0.135 0.000 1.071 121 S CA -0.920 57.346 58.200 0.110 0.000 1.113 121 S CB 2.091 65.361 63.200 0.116 0.000 0.972 121 S HN 0.176 nan 8.310 nan 0.000 0.465 122 P HA 0.054 nan 4.420 nan 0.000 0.264 122 P C 0.367 177.763 177.300 0.159 0.000 1.183 122 P CA 0.183 63.359 63.100 0.127 0.000 0.763 122 P CB 0.685 32.445 31.700 0.100 0.000 0.807 123 S N 1.719 117.541 115.700 0.204 0.000 2.593 123 S HA 0.452 4.916 4.470 -0.010 0.000 0.235 123 S C 0.616 175.319 174.600 0.173 0.000 1.059 123 S CA 0.384 58.706 58.200 0.205 0.000 0.953 123 S CB 0.100 63.469 63.200 0.282 0.000 0.897 123 S HN 0.572 nan 8.310 nan 0.000 0.507 124 G N 0.109 109.018 108.800 0.181 0.000 2.576 124 G HA2 0.564 4.518 3.960 -0.010 0.000 0.290 124 G HA3 0.564 4.518 3.960 -0.010 0.000 0.290 124 G C -2.187 172.795 174.900 0.135 0.000 1.442 124 G CA -0.157 45.042 45.100 0.166 0.000 0.792 124 G HN 0.831 nan 8.290 nan 0.000 0.491 125 V N 0.747 120.735 119.914 0.125 0.000 2.777 125 V HA 0.885 4.999 4.120 -0.010 0.000 0.306 125 V C -1.701 174.420 176.094 0.046 0.000 1.112 125 V CA -0.798 61.511 62.300 0.015 0.000 0.917 125 V CB 1.422 33.295 31.823 0.084 0.000 1.018 125 V HN 1.379 nan 8.190 nan 0.000 0.426 126 Y N 2.575 122.835 120.300 -0.067 0.000 2.609 126 Y HA 0.788 5.331 4.550 -0.010 0.000 0.336 126 Y C -0.779 174.997 175.900 -0.208 0.000 1.129 126 Y CA -1.276 56.739 58.100 -0.141 0.000 1.040 126 Y CB 1.444 39.799 38.460 -0.174 0.000 1.310 126 Y HN 0.564 nan 8.280 nan 0.000 0.460 127 Q N 0.890 120.638 119.800 -0.086 0.000 2.261 127 Q HA 0.623 4.957 4.340 -0.010 0.000 0.252 127 Q C -1.489 174.347 176.000 -0.273 0.000 0.915 127 Q CA -0.055 55.598 55.803 -0.250 0.000 0.915 127 Q CB 1.216 29.796 28.738 -0.264 0.000 1.204 127 Q HN 0.846 nan 8.270 nan 0.000 0.421 128 C N 2.582 121.570 119.300 -0.520 0.000 2.561 128 C HA 0.916 5.370 4.460 -0.010 0.000 0.319 128 C C -0.449 174.129 174.990 -0.686 0.000 1.198 128 C CA -0.792 57.863 59.018 -0.605 0.000 1.665 128 C CB 1.265 28.529 27.740 -0.794 0.000 2.258 128 C HN 0.909 nan 8.230 nan 0.000 0.493 129 A N 3.107 125.643 122.820 -0.472 0.000 2.290 129 A HA 0.661 4.975 4.320 -0.010 0.000 0.310 129 A C -0.219 177.199 177.584 -0.278 0.000 1.202 129 A CA -0.376 51.447 52.037 -0.357 0.000 0.837 129 A CB 0.387 19.222 19.000 -0.275 0.000 1.139 129 A HN 0.899 nan 8.150 nan 0.000 0.509 130 M N 4.000 123.501 119.600 -0.166 0.000 2.513 130 M HA 0.120 4.594 4.480 -0.010 0.000 0.341 130 M C 0.458 176.710 176.300 -0.081 0.000 1.689 130 M CA -0.026 55.239 55.300 -0.059 0.000 1.202 130 M CB -0.362 32.235 32.600 -0.005 0.000 1.996 130 M HN 0.611 nan 8.290 nan 0.000 0.458 131 R N 5.898 126.356 120.500 -0.071 0.000 2.734 131 R HA 0.123 4.457 4.340 -0.010 0.000 0.266 131 R C -1.683 174.536 176.300 -0.136 0.000 1.044 131 R CA -1.639 54.409 56.100 -0.086 0.000 1.128 131 R CB -0.804 29.466 30.300 -0.050 0.000 1.010 131 R HN 0.450 nan 8.270 nan 0.000 0.461 132 P HA -0.168 nan 4.420 nan 0.000 0.217 132 P C 0.576 177.678 177.300 -0.330 0.000 1.148 132 P CA 1.476 64.458 63.100 -0.196 0.000 0.834 132 P CB 0.113 31.752 31.700 -0.102 0.000 0.783 133 N N -1.953 116.650 118.700 -0.161 0.000 2.314 133 N HA -0.101 4.633 4.740 -0.010 0.000 0.200 133 N C -0.007 175.598 175.510 0.157 0.000 1.135 133 N CA -0.097 52.938 53.050 -0.025 0.000 0.835 133 N CB -1.227 37.315 38.487 0.091 0.000 0.989 133 N HN 0.250 nan 8.380 nan 0.000 0.478 134 H N -1.758 117.435 119.070 0.204 0.000 3.022 134 H HA -0.140 4.410 4.556 -0.010 0.000 0.258 134 H C -0.357 175.217 175.328 0.411 0.000 1.212 134 H CA 1.238 57.468 56.048 0.303 0.000 1.126 134 H CB -2.508 27.456 29.762 0.338 0.000 1.267 134 H HN 0.640 nan 8.280 nan 0.000 0.345 135 T N -1.076 113.677 114.554 0.332 0.000 2.938 135 T HA 0.773 5.117 4.350 -0.010 0.000 0.285 135 T C 0.754 175.540 174.700 0.144 0.000 1.028 135 T CA -0.655 61.600 62.100 0.258 0.000 1.005 135 T CB 2.997 71.958 68.868 0.155 0.000 1.157 135 T HN 0.378 nan 8.240 nan 0.000 0.550 136 I N -2.092 118.567 120.570 0.148 0.000 2.689 136 I HA 0.593 4.756 4.170 -0.010 0.000 0.299 136 I C -0.694 175.484 176.117 0.102 0.000 1.059 136 I CA -1.435 59.895 61.300 0.051 0.000 1.055 136 I CB 2.303 40.279 38.000 -0.041 0.000 1.243 136 I HN 0.515 nan 8.210 nan 0.000 0.425 137 K N 4.311 124.714 120.400 0.004 0.000 2.222 137 K HA 0.378 4.692 4.320 -0.010 0.000 0.243 137 K C 0.319 176.921 176.600 0.004 0.000 1.160 137 K CA -0.265 56.026 56.287 0.006 0.000 1.090 137 K CB 0.750 33.202 32.500 -0.080 0.000 1.694 137 K HN 0.878 nan 8.250 nan 0.000 0.361 138 G N 0.171 109.105 108.800 0.224 0.000 2.532 138 G HA2 0.196 4.150 3.960 -0.010 0.000 0.291 138 G HA3 0.196 4.150 3.960 -0.010 0.000 0.291 138 G C -0.842 173.828 174.900 -0.382 0.000 1.349 138 G CA -0.469 44.529 45.100 -0.170 0.000 1.038 138 G HN 0.290 nan 8.290 nan 0.000 0.518 139 S N -0.674 114.502 115.700 -0.872 0.000 2.789 139 S HA 0.676 5.140 4.470 -0.010 0.000 0.286 139 S C -1.478 172.755 174.600 -0.612 0.000 1.153 139 S CA -0.693 57.166 58.200 -0.568 0.000 1.084 139 S CB -0.195 62.658 63.200 -0.578 0.000 1.036 139 S HN 0.343 nan 8.310 nan 0.000 0.484 140 F N 4.091 123.996 119.950 -0.076 0.000 2.581 140 F HA 0.552 5.072 4.527 -0.010 0.000 0.311 140 F C -0.122 175.798 175.800 0.199 0.000 1.113 140 F CA -0.949 57.059 58.000 0.014 0.000 0.935 140 F CB 1.643 40.458 39.000 -0.309 0.000 1.232 140 F HN 0.262 nan 8.300 nan 0.000 0.445 141 L N 1.356 122.917 121.223 0.563 0.000 2.347 141 L HA 0.496 4.830 4.340 -0.010 0.000 0.268 141 L C -0.258 176.875 176.870 0.438 0.000 1.019 141 L CA -1.412 53.664 54.840 0.393 0.000 0.806 141 L CB 0.880 43.054 42.059 0.192 0.000 1.339 141 L HN 0.506 nan 8.230 nan 0.000 0.463 142 N N 1.035 119.908 118.700 0.288 0.000 2.357 142 N HA 0.145 4.879 4.740 -0.010 0.000 0.257 142 N C 0.802 176.516 175.510 0.340 0.000 1.250 142 N CA 1.223 54.421 53.050 0.246 0.000 0.862 142 N CB 0.698 39.282 38.487 0.162 0.000 1.066 142 N HN 0.883 nan 8.380 nan 0.000 0.468 143 G N 0.115 109.070 108.800 0.258 0.000 2.195 143 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.224 143 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.224 143 G C 0.728 175.643 174.900 0.024 0.000 0.990 143 G CA 0.422 45.671 45.100 0.248 0.000 0.639 143 G HN 0.654 nan 8.290 nan 0.000 0.514 144 S N -0.842 114.815 115.700 -0.072 0.000 2.593 144 S HA 0.304 4.767 4.470 -0.010 0.000 0.217 144 S C 1.192 175.670 174.600 -0.204 0.000 0.966 144 S CA 0.437 58.418 58.200 -0.365 0.000 0.914 144 S CB -0.199 62.863 63.200 -0.229 0.000 0.776 144 S HN 0.807 nan 8.310 nan 0.000 0.523 145 C N 2.672 121.883 119.300 -0.149 0.000 2.538 145 C HA 0.472 4.926 4.460 -0.010 0.000 0.408 145 C C 1.921 176.773 174.990 -0.230 0.000 1.421 145 C CA 0.892 59.761 59.018 -0.249 0.000 1.642 145 C CB -0.967 26.646 27.740 -0.212 0.000 2.553 145 C HN 0.951 nan 8.230 nan 0.000 0.604 146 G N 3.305 111.930 108.800 -0.292 0.000 2.176 146 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.253 146 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.253 146 G C 0.250 175.072 174.900 -0.129 0.000 0.979 146 G CA 0.244 45.211 45.100 -0.221 0.000 0.641 146 G HN 0.800 nan 8.290 nan 0.000 0.530 147 S N 0.099 115.738 115.700 -0.102 0.000 2.552 147 S HA 0.426 4.890 4.470 -0.010 0.000 0.289 147 S C 0.711 175.379 174.600 0.114 0.000 1.304 147 S CA 0.331 58.543 58.200 0.019 0.000 1.063 147 S CB 1.562 64.805 63.200 0.073 0.000 0.848 147 S HN 1.620 nan 8.310 nan 0.000 0.499 148 V N 0.781 120.814 119.914 0.198 0.000 2.769 148 V HA 0.997 5.111 4.120 -0.010 0.000 0.312 148 V C 0.387 176.784 176.094 0.505 0.000 1.058 148 V CA -0.827 61.644 62.300 0.284 0.000 0.952 148 V CB 1.479 33.432 31.823 0.216 0.000 1.019 148 V HN 0.815 nan 8.190 nan 0.000 0.445 149 G N 2.777 111.894 108.800 0.528 0.000 2.400 149 G HA2 0.837 4.791 3.960 -0.010 0.000 0.333 149 G HA3 0.837 4.791 3.960 -0.010 0.000 0.333 149 G C -1.194 173.950 174.900 0.406 0.000 1.143 149 G CA -0.652 44.736 45.100 0.479 0.000 0.914 149 G HN 1.537 nan 8.290 nan 0.000 0.480 150 F N -0.686 119.368 119.950 0.173 0.000 2.693 150 F HA 0.618 5.139 4.527 -0.010 0.000 0.309 150 F C -1.073 174.768 175.800 0.068 0.000 1.129 150 F CA -1.530 56.469 58.000 -0.003 0.000 0.948 150 F CB 1.380 40.260 39.000 -0.200 0.000 1.315 150 F HN 0.346 nan 8.300 nan 0.000 0.447 151 N N 1.181 119.845 118.700 -0.060 0.000 2.312 151 N HA 0.673 5.407 4.740 -0.010 0.000 0.296 151 N C -1.624 173.582 175.510 -0.508 0.000 1.193 151 N CA -0.601 52.284 53.050 -0.276 0.000 0.773 151 N CB 2.949 41.358 38.487 -0.130 0.000 1.435 151 N HN 0.615 nan 8.380 nan 0.000 0.484 152 I N 0.653 120.442 120.570 -1.302 0.000 2.466 152 I HA 0.238 4.402 4.170 -0.010 0.000 0.289 152 I C -0.984 174.738 176.117 -0.659 0.000 1.026 152 I CA -0.586 60.251 61.300 -0.773 0.000 1.078 152 I CB 1.989 39.678 38.000 -0.518 0.000 1.249 152 I HN 0.314 nan 8.210 nan 0.000 0.429 153 D N 4.962 125.183 120.400 -0.298 0.000 2.549 153 D HA 0.471 5.105 4.640 -0.010 0.000 0.251 153 D C -0.273 176.023 176.300 -0.006 0.000 1.153 153 D CA 0.261 54.160 54.000 -0.168 0.000 0.861 153 D CB 0.922 41.688 40.800 -0.057 0.000 1.207 153 D HN 0.423 nan 8.370 nan 0.000 0.543 154 Y N 1.523 121.821 120.300 -0.004 0.000 2.865 154 Y HA -0.496 4.048 4.550 -0.010 0.000 0.468 154 Y C 1.771 177.663 175.900 -0.014 0.000 1.176 154 Y CA 1.604 59.708 58.100 0.007 0.000 2.599 154 Y CB -1.085 37.380 38.460 0.009 0.000 1.207 154 Y HN 0.512 nan 8.280 nan 0.000 0.627 155 D N -0.529 119.982 120.400 0.185 0.000 2.219 155 D HA -0.003 4.630 4.640 -0.010 0.000 0.205 155 D C 0.540 176.856 176.300 0.026 0.000 0.970 155 D CA 1.316 55.361 54.000 0.076 0.000 0.851 155 D CB -0.503 40.329 40.800 0.054 0.000 0.943 155 D HN 0.346 nan 8.370 nan 0.000 0.488 156 C N 1.196 120.505 119.300 0.016 0.000 2.303 156 C HA 0.507 4.961 4.460 -0.010 0.000 0.326 156 C C -0.104 174.836 174.990 -0.085 0.000 1.285 156 C CA -0.808 58.199 59.018 -0.017 0.000 1.675 156 C CB 0.152 27.889 27.740 -0.004 0.000 2.289 156 C HN 0.082 nan 8.230 nan 0.000 0.512 157 V N 7.073 126.922 119.914 -0.108 0.000 2.372 157 V HA 0.208 4.322 4.120 -0.010 0.000 0.261 157 V C 0.642 176.568 176.094 -0.280 0.000 1.055 157 V CA 0.356 62.482 62.300 -0.291 0.000 0.930 157 V CB 0.978 32.478 31.823 -0.538 0.000 1.031 157 V HN 0.965 nan 8.190 nan 0.000 0.479 158 S N 6.173 121.747 115.700 -0.209 0.000 2.411 158 S HA 0.473 4.937 4.470 -0.010 0.000 0.304 158 S C -0.218 174.344 174.600 -0.064 0.000 1.098 158 S CA -0.297 57.860 58.200 -0.072 0.000 1.068 158 S CB -0.271 62.903 63.200 -0.043 0.000 1.032 158 S HN 0.463 nan 8.310 nan 0.000 0.511 159 F N 1.876 121.962 119.950 0.226 0.000 2.456 159 F HA 0.203 4.724 4.527 -0.010 0.000 0.358 159 F C 1.564 177.393 175.800 0.048 0.000 1.095 159 F CA -0.597 57.494 58.000 0.151 0.000 1.216 159 F CB 0.569 39.626 39.000 0.094 0.000 1.125 159 F HN 0.710 nan 8.300 nan 0.000 0.549 160 C N 1.678 121.066 119.300 0.147 0.000 3.931 160 C HA 0.397 4.851 4.460 -0.010 0.000 0.378 160 C C -0.584 174.436 174.990 0.050 0.000 1.554 160 C CA -0.674 58.362 59.018 0.029 0.000 1.926 160 C CB -1.035 26.653 27.740 -0.087 0.000 2.837 160 C HN 0.730 nan 8.230 nan 0.000 0.701 161 Y N 1.406 121.612 120.300 -0.156 0.000 2.441 161 Y HA 0.672 5.215 4.550 -0.010 0.000 0.334 161 Y C -1.052 174.834 175.900 -0.023 0.000 1.061 161 Y CA -1.043 56.994 58.100 -0.104 0.000 1.032 161 Y CB 1.526 39.737 38.460 -0.415 0.000 1.266 161 Y HN 0.305 nan 8.280 nan 0.000 0.441 162 M N 6.183 125.471 119.600 -0.520 0.000 2.253 162 M HA 0.348 4.822 4.480 -0.010 0.000 0.314 162 M C -1.663 174.197 176.300 -0.735 0.000 1.019 162 M CA -0.814 54.214 55.300 -0.454 0.000 0.932 162 M CB 0.902 33.310 32.600 -0.320 0.000 1.606 162 M HN 0.944 nan 8.290 nan 0.000 0.430 163 H N 3.280 121.991 119.070 -0.598 0.000 2.683 163 H HA 0.277 4.827 4.556 -0.010 0.000 0.339 163 H C -0.312 174.799 175.328 -0.363 0.000 1.081 163 H CA 0.877 56.624 56.048 -0.501 0.000 1.432 163 H CB 0.652 30.121 29.762 -0.489 0.000 1.462 163 H HN 0.742 nan 8.280 nan 0.000 0.557 164 H N 3.844 122.336 119.070 -0.964 0.000 2.249 164 H HA 0.160 4.710 4.556 -0.010 0.000 0.261 164 H C 0.465 175.327 175.328 -0.778 0.000 0.976 164 H CA 0.513 56.147 56.048 -0.690 0.000 1.322 164 H CB 0.591 30.183 29.762 -0.283 0.000 1.418 164 H HN 0.591 nan 8.280 nan 0.000 0.561 165 M N 0.178 119.576 119.600 -0.337 0.000 2.704 165 M HA 0.473 4.946 4.480 -0.010 0.000 0.284 165 M C -1.384 175.022 176.300 0.176 0.000 1.275 165 M CA -0.759 54.486 55.300 -0.091 0.000 0.811 165 M CB 3.501 36.093 32.600 -0.013 0.000 1.741 165 M HN -0.044 nan 8.290 nan 0.000 0.458 166 E N 1.218 121.520 120.200 0.170 0.000 2.171 166 E HA 0.638 4.981 4.350 -0.010 0.000 0.271 166 E C -1.583 175.013 176.600 -0.007 0.000 0.916 166 E CA -0.664 55.822 56.400 0.143 0.000 0.774 166 E CB 1.966 31.786 29.700 0.200 0.000 1.128 166 E HN 0.670 nan 8.360 nan 0.000 0.403 167 L N 5.050 126.216 121.223 -0.096 0.000 2.454 167 L HA 0.296 4.630 4.340 -0.010 0.000 0.256 167 L C -1.575 175.254 176.870 -0.068 0.000 1.136 167 L CA -1.819 52.954 54.840 -0.112 0.000 0.804 167 L CB 0.428 42.373 42.059 -0.190 0.000 1.181 167 L HN 0.546 nan 8.230 nan 0.000 0.469 168 P HA -0.144 nan 4.420 nan 0.000 0.218 168 P C 1.157 178.442 177.300 -0.025 0.000 1.148 168 P CA 1.209 64.297 63.100 -0.019 0.000 0.822 168 P CB -0.003 31.695 31.700 -0.004 0.000 0.784 169 T N -5.491 109.042 114.554 -0.036 0.000 3.148 169 T HA 0.305 4.649 4.350 -0.010 0.000 0.253 169 T C 1.474 176.136 174.700 -0.064 0.000 1.134 169 T CA 0.459 62.537 62.100 -0.038 0.000 1.051 169 T CB -0.819 68.032 68.868 -0.028 0.000 0.959 169 T HN 0.245 nan 8.240 nan 0.000 0.525 170 G N 0.773 109.515 108.800 -0.096 0.000 2.157 170 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.248 170 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.248 170 G C 0.156 174.864 174.900 -0.319 0.000 0.979 170 G CA 0.095 45.111 45.100 -0.140 0.000 0.650 170 G HN 1.324 nan 8.290 nan 0.000 0.529 171 V N -2.725 117.008 119.914 -0.303 0.000 3.234 171 V HA 0.937 5.051 4.120 -0.010 0.000 0.317 171 V C 0.256 176.075 176.094 -0.459 0.000 1.081 171 V CA -1.142 60.947 62.300 -0.351 0.000 1.037 171 V CB 1.343 33.099 31.823 -0.112 0.000 1.148 171 V HN 0.338 nan 8.190 nan 0.000 0.453 172 H N -0.074 119.099 119.070 0.172 0.000 2.690 172 H HA 0.893 5.443 4.556 -0.010 0.000 0.368 172 H C -0.158 175.363 175.328 0.321 0.000 1.150 172 H CA 0.188 56.432 56.048 0.327 0.000 1.174 172 H CB 1.926 32.001 29.762 0.521 0.000 1.684 172 H HN 1.174 nan 8.280 nan 0.000 0.538 173 A N 1.353 124.458 122.820 0.476 0.000 2.475 173 A HA 0.859 5.172 4.320 -0.010 0.000 0.301 173 A C -0.296 177.587 177.584 0.498 0.000 1.059 173 A CA 0.022 52.324 52.037 0.442 0.000 0.710 173 A CB 1.641 20.664 19.000 0.037 0.000 1.288 173 A HN 0.900 nan 8.150 nan 0.000 0.408 174 G N -0.631 108.444 108.800 0.459 0.000 2.570 174 G HA2 0.748 4.702 3.960 -0.010 0.000 0.310 174 G HA3 0.748 4.702 3.960 -0.010 0.000 0.310 174 G C -0.508 174.104 174.900 -0.479 0.000 1.266 174 G CA 0.429 45.380 45.100 -0.249 0.000 0.825 174 G HN 1.699 nan 8.290 nan 0.000 0.483 175 T N -1.619 112.513 114.554 -0.704 0.000 2.907 175 T HA 0.644 4.988 4.350 -0.010 0.000 0.290 175 T C -0.422 174.013 174.700 -0.441 0.000 1.066 175 T CA 0.058 61.733 62.100 -0.708 0.000 1.012 175 T CB 1.999 70.345 68.868 -0.872 0.000 1.184 175 T HN 0.850 nan 8.240 nan 0.000 0.522 176 D N 0.489 120.540 120.400 -0.581 0.000 2.414 176 D HA 0.109 4.743 4.640 -0.010 0.000 0.259 176 D C 1.009 177.087 176.300 -0.370 0.000 1.269 176 D CA -0.943 52.849 54.000 -0.346 0.000 1.028 176 D CB 0.158 40.748 40.800 -0.350 0.000 1.093 176 D HN 0.305 nan 8.370 nan 0.000 0.545 177 L N -0.474 120.486 121.223 -0.440 0.000 2.612 177 L HA 0.096 4.429 4.340 -0.010 0.000 0.230 177 L C 1.224 177.767 176.870 -0.545 0.000 1.140 177 L CA 0.800 55.179 54.840 -0.767 0.000 0.896 177 L CB -1.061 39.987 42.059 -1.685 0.000 1.065 177 L HN 0.514 nan 8.230 nan 0.000 0.447 178 E N -0.475 119.560 120.200 -0.275 0.000 2.474 178 E HA 0.145 4.489 4.350 -0.010 0.000 0.195 178 E C 1.218 177.735 176.600 -0.138 0.000 1.039 178 E CA 0.428 56.759 56.400 -0.116 0.000 0.881 178 E CB 0.420 30.086 29.700 -0.057 0.000 0.970 178 E HN 0.454 nan 8.360 nan 0.000 0.486 179 G N 2.449 111.115 108.800 -0.223 0.000 2.136 179 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.242 179 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.242 179 G C -0.064 174.669 174.900 -0.278 0.000 0.989 179 G CA 0.101 45.059 45.100 -0.237 0.000 0.682 179 G HN 0.134 nan 8.290 nan 0.000 0.522 180 K N -0.119 120.103 120.400 -0.295 0.000 2.211 180 K HA 0.532 4.846 4.320 -0.010 0.000 0.275 180 K C 0.093 176.472 176.600 -0.369 0.000 1.024 180 K CA -0.838 55.302 56.287 -0.246 0.000 0.887 180 K CB 0.981 33.364 32.500 -0.194 0.000 1.084 180 K HN 0.078 nan 8.250 nan 0.000 0.463 181 F N 2.010 121.790 119.950 -0.283 0.000 2.602 181 F HA -0.036 4.485 4.527 -0.010 0.000 0.367 181 F C 0.461 176.126 175.800 -0.226 0.000 1.126 181 F CA 0.406 58.274 58.000 -0.221 0.000 1.321 181 F CB 0.277 39.216 39.000 -0.101 0.000 1.094 181 F HN 0.398 nan 8.300 nan 0.000 0.594 182 Y N 2.212 122.651 120.300 0.231 0.000 2.359 182 Y HA 0.437 4.980 4.550 -0.010 0.000 0.334 182 Y C 0.844 176.899 175.900 0.258 0.000 1.058 182 Y CA 0.411 58.653 58.100 0.238 0.000 1.244 182 Y CB 0.493 39.167 38.460 0.356 0.000 1.187 182 Y HN 0.873 nan 8.280 nan 0.000 0.510 183 G N 4.176 112.922 108.800 -0.090 0.000 2.757 183 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.638 183 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.638 183 G C -2.294 172.293 174.900 -0.523 0.000 1.344 183 G CA -0.747 44.056 45.100 -0.494 0.000 0.855 183 G HN 0.503 nan 8.290 nan 0.000 0.537 184 P HA 0.220 nan 4.420 nan 0.000 0.253 184 P C 0.338 177.330 177.300 -0.514 0.000 1.281 184 P CA 0.250 63.017 63.100 -0.556 0.000 0.792 184 P CB -0.229 31.190 31.700 -0.469 0.000 1.193 185 F N 0.879 120.701 119.950 -0.214 0.000 2.380 185 F HA 0.315 4.836 4.527 -0.011 0.000 0.325 185 F C 1.232 176.553 175.800 -0.798 0.000 1.136 185 F CA -1.007 56.741 58.000 -0.419 0.000 1.171 185 F CB 0.750 39.518 39.000 -0.387 0.000 1.230 185 F HN -0.262 nan 8.300 nan 0.000 0.554 186 V N -1.649 117.956 119.914 -0.515 0.000 2.962 186 V HA 0.433 4.547 4.120 -0.010 0.000 0.313 186 V C -1.020 174.835 176.094 -0.399 0.000 1.099 186 V CA -1.166 60.835 62.300 -0.498 0.000 0.971 186 V CB 1.890 33.609 31.823 -0.172 0.000 1.028 186 V HN 0.716 nan 8.190 nan 0.000 0.430 187 D N 2.007 122.315 120.400 -0.153 0.000 2.713 187 D HA 0.313 4.947 4.640 -0.010 0.000 0.229 187 D C 0.132 176.558 176.300 0.210 0.000 1.136 187 D CA -0.044 54.030 54.000 0.124 0.000 1.010 187 D CB -0.261 40.724 40.800 0.310 0.000 1.084 187 D HN 0.657 nan 8.370 nan 0.000 0.495 188 R N 0.083 120.644 120.500 0.102 0.000 2.771 188 R HA 0.293 4.627 4.340 -0.010 0.000 0.274 188 R C -0.857 175.479 176.300 0.061 0.000 0.987 188 R CA -1.075 55.088 56.100 0.104 0.000 0.908 188 R CB 1.431 31.773 30.300 0.069 0.000 1.213 188 R HN -0.012 nan 8.270 nan 0.000 0.468 189 Q N 2.135 121.971 119.800 0.060 0.000 2.381 189 Q HA 0.133 4.467 4.340 -0.010 0.000 0.243 189 Q C -0.720 175.297 176.000 0.028 0.000 1.154 189 Q CA 0.280 56.108 55.803 0.041 0.000 0.899 189 Q CB 0.316 29.080 28.738 0.043 0.000 1.396 189 Q HN 0.717 nan 8.270 nan 0.000 0.485 190 T N -1.261 113.306 114.554 0.023 0.000 2.742 190 T HA 0.747 5.091 4.350 -0.010 0.000 0.282 190 T C 0.476 175.189 174.700 0.022 0.000 1.025 190 T CA -0.368 61.745 62.100 0.020 0.000 1.020 190 T CB 0.996 69.876 68.868 0.019 0.000 1.317 190 T HN 0.280 nan 8.240 nan 0.000 0.538 191 A N 0.228 123.062 122.820 0.023 0.000 2.235 191 A HA 0.192 4.505 4.320 -0.010 0.000 0.208 191 A C 1.204 178.811 177.584 0.038 0.000 1.172 191 A CA -0.029 52.023 52.037 0.026 0.000 0.786 191 A CB -1.219 17.794 19.000 0.022 0.000 0.804 191 A HN 0.856 nan 8.150 nan 0.000 0.479 192 Q N -0.362 119.469 119.800 0.051 0.000 2.326 192 Q HA 0.327 4.661 4.340 -0.010 0.000 0.314 192 Q C -0.188 175.876 176.000 0.106 0.000 1.091 192 Q CA 0.651 56.513 55.803 0.098 0.000 0.974 192 Q CB 0.223 29.047 28.738 0.143 0.000 1.220 192 Q HN 0.459 nan 8.270 nan 0.000 0.398 193 A N 1.847 124.762 122.820 0.159 0.000 2.539 193 A HA 0.731 5.045 4.320 -0.010 0.000 0.296 193 A C -0.820 176.922 177.584 0.264 0.000 1.073 193 A CA -0.454 51.666 52.037 0.139 0.000 0.700 193 A CB 1.615 20.665 19.000 0.084 0.000 1.296 193 A HN 1.057 nan 8.150 nan 0.000 0.405 194 A N 0.705 123.655 122.820 0.217 0.000 2.531 194 A HA 0.512 4.826 4.320 -0.010 0.000 0.236 194 A C 0.960 178.675 177.584 0.217 0.000 1.062 194 A CA 0.584 52.810 52.037 0.314 0.000 0.760 194 A CB -0.292 18.812 19.000 0.172 0.000 0.995 194 A HN 2.011 nan 8.150 nan 0.000 0.501 195 G N 0.835 109.766 108.800 0.218 0.000 2.634 195 G HA2 0.434 4.387 3.960 -0.010 0.000 0.255 195 G HA3 0.434 4.387 3.960 -0.010 0.000 0.255 195 G C 0.267 175.220 174.900 0.089 0.000 1.205 195 G CA -0.076 45.097 45.100 0.121 0.000 0.884 195 G HN 0.818 nan 8.290 nan 0.000 0.549 196 T N 0.978 115.567 114.554 0.058 0.000 2.905 196 T HA 0.098 4.442 4.350 -0.010 0.000 0.299 196 T C 0.220 174.938 174.700 0.031 0.000 1.024 196 T CA 0.580 62.703 62.100 0.038 0.000 1.151 196 T CB 0.676 69.561 68.868 0.029 0.000 0.987 196 T HN 0.530 nan 8.240 nan 0.000 0.535 197 D N 0.858 121.268 120.400 0.017 0.000 2.437 197 D HA 0.635 5.269 4.640 -0.010 0.000 0.259 197 D C -0.113 176.177 176.300 -0.017 0.000 1.118 197 D CA -0.199 53.799 54.000 -0.005 0.000 1.017 197 D CB 1.200 41.990 40.800 -0.017 0.000 1.120 197 D HN 0.505 nan 8.370 nan 0.000 0.541 198 T N -0.453 114.075 114.554 -0.043 0.000 2.843 198 T HA 0.429 4.773 4.350 -0.010 0.000 0.302 198 T C -0.795 173.825 174.700 -0.134 0.000 1.232 198 T CA -0.720 61.345 62.100 -0.057 0.000 1.009 198 T CB 1.527 70.380 68.868 -0.026 0.000 1.254 198 T HN 0.205 nan 8.240 nan 0.000 0.504 199 T N 1.781 116.187 114.554 -0.246 0.000 2.856 199 T HA 0.455 4.798 4.350 -0.010 0.000 0.292 199 T C 0.425 174.904 174.700 -0.367 0.000 0.980 199 T CA -0.415 61.418 62.100 -0.445 0.000 1.091 199 T CB 0.134 68.401 68.868 -1.001 0.000 0.936 199 T HN 0.388 nan 8.240 nan 0.000 0.503 200 I N 3.772 124.181 120.570 -0.268 0.000 2.293 200 I HA 0.061 4.225 4.170 -0.010 0.000 0.299 200 I C 1.719 177.787 176.117 -0.081 0.000 1.153 200 I CA -0.202 61.017 61.300 -0.135 0.000 1.302 200 I CB 0.047 37.980 38.000 -0.112 0.000 1.460 200 I HN 0.742 nan 8.210 nan 0.000 0.552 201 T N 4.592 119.161 114.554 0.025 0.000 2.699 201 T HA -0.231 4.113 4.350 -0.010 0.000 0.268 201 T C 1.828 176.625 174.700 0.162 0.000 1.036 201 T CA 1.512 63.745 62.100 0.221 0.000 1.147 201 T CB -0.105 69.009 68.868 0.410 0.000 0.862 201 T HN 0.531 nan 8.240 nan 0.000 0.446 202 L N 1.755 123.022 121.223 0.072 0.000 2.083 202 L HA -0.034 4.300 4.340 -0.010 0.000 0.209 202 L C 1.847 178.752 176.870 0.060 0.000 1.083 202 L CA 1.705 56.553 54.840 0.014 0.000 0.752 202 L CB -0.771 41.151 42.059 -0.229 0.000 0.899 202 L HN 0.071 nan 8.230 nan 0.000 0.433 203 N N -0.527 118.200 118.700 0.046 0.000 2.142 203 N HA -0.126 4.607 4.740 -0.010 0.000 0.186 203 N C 1.896 177.505 175.510 0.165 0.000 1.023 203 N CA 1.660 54.770 53.050 0.100 0.000 0.852 203 N CB -0.642 37.870 38.487 0.042 0.000 0.998 203 N HN 0.275 nan 8.380 nan 0.000 0.424 204 V N 1.589 121.579 119.914 0.126 0.000 2.287 204 V HA -0.192 3.922 4.120 -0.010 0.000 0.248 204 V C 2.349 178.595 176.094 0.254 0.000 1.053 204 V CA 1.277 63.695 62.300 0.196 0.000 1.027 204 V CB -0.621 31.334 31.823 0.220 0.000 0.646 204 V HN 0.249 nan 8.190 nan 0.000 0.447 205 L N 0.033 121.367 121.223 0.184 0.000 2.046 205 L HA -0.184 4.150 4.340 -0.010 0.000 0.208 205 L C 2.746 179.743 176.870 0.212 0.000 1.077 205 L CA 1.610 56.528 54.840 0.131 0.000 0.747 205 L CB -0.802 41.332 42.059 0.125 0.000 0.896 205 L HN 0.374 nan 8.230 nan 0.000 0.432 206 A N -0.710 122.264 122.820 0.257 0.000 1.940 206 A HA -0.285 4.029 4.320 -0.010 0.000 0.219 206 A C 2.011 179.726 177.584 0.217 0.000 1.176 206 A CA 1.766 53.966 52.037 0.272 0.000 0.631 206 A CB -1.001 18.133 19.000 0.224 0.000 0.814 206 A HN 0.675 nan 8.150 nan 0.000 0.446 207 W N 0.437 121.725 121.300 -0.020 0.000 2.476 207 W HA 0.002 4.655 4.660 -0.011 0.000 0.281 207 W C 1.599 177.956 176.519 -0.269 0.000 1.230 207 W CA 1.289 58.528 57.345 -0.177 0.000 1.287 207 W CB -0.178 29.249 29.460 -0.056 0.000 1.108 207 W HN 0.222 nan 8.180 nan 0.000 0.567 208 L N -0.329 120.763 121.223 -0.219 0.000 2.042 208 L HA -0.272 4.061 4.340 -0.010 0.000 0.210 208 L C 2.308 178.950 176.870 -0.380 0.000 1.076 208 L CA 1.579 56.091 54.840 -0.545 0.000 0.749 208 L CB -1.208 40.558 42.059 -0.489 0.000 0.893 208 L HN 0.034 nan 8.230 nan 0.000 0.432 209 Y N -0.206 120.001 120.300 -0.155 0.000 2.181 209 Y HA -0.275 4.269 4.550 -0.010 0.000 0.288 209 Y C 2.704 178.480 175.900 -0.207 0.000 1.146 209 Y CA 1.048 59.074 58.100 -0.124 0.000 1.164 209 Y CB -0.513 37.903 38.460 -0.073 0.000 0.982 209 Y HN 0.156 nan 8.280 nan 0.000 0.515 210 A N 0.446 123.154 122.820 -0.187 0.000 1.903 210 A HA -0.316 3.998 4.320 -0.010 0.000 0.219 210 A C 2.434 179.758 177.584 -0.433 0.000 1.191 210 A CA 2.346 54.124 52.037 -0.431 0.000 0.638 210 A CB -1.415 17.020 19.000 -0.941 0.000 0.823 210 A HN 0.468 nan 8.150 nan 0.000 0.451 211 A N -0.779 121.733 122.820 -0.512 0.000 1.883 211 A HA -0.027 4.287 4.320 -0.010 0.000 0.217 211 A C 2.259 179.757 177.584 -0.144 0.000 1.186 211 A CA 1.998 53.816 52.037 -0.365 0.000 0.624 211 A CB -1.027 17.711 19.000 -0.438 0.000 0.822 211 A HN 0.502 nan 8.150 nan 0.000 0.444 212 V N 0.240 120.098 119.914 -0.093 0.000 2.295 212 V HA -0.271 3.843 4.120 -0.010 0.000 0.246 212 V C 2.407 178.467 176.094 -0.056 0.000 1.049 212 V CA 2.002 64.248 62.300 -0.090 0.000 1.024 212 V CB -0.779 30.998 31.823 -0.077 0.000 0.648 212 V HN 0.573 nan 8.190 nan 0.000 0.447 213 I N 0.772 121.321 120.570 -0.036 0.000 2.264 213 I HA -0.227 3.937 4.170 -0.010 0.000 0.248 213 I C 1.877 178.013 176.117 0.032 0.000 1.111 213 I CA 1.499 62.798 61.300 -0.002 0.000 1.382 213 I CB -0.445 37.545 38.000 -0.017 0.000 1.060 213 I HN 0.351 nan 8.210 nan 0.000 0.418 214 N N 0.516 119.210 118.700 -0.009 0.000 2.461 214 N HA 0.067 4.801 4.740 -0.010 0.000 0.188 214 N C 1.076 176.674 175.510 0.147 0.000 1.134 214 N CA 0.977 54.061 53.050 0.057 0.000 0.878 214 N CB 0.753 39.231 38.487 -0.014 0.000 0.972 214 N HN 0.449 nan 8.380 nan 0.000 0.456 215 G N -0.419 108.409 108.800 0.046 0.000 2.175 215 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.182 215 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.182 215 G C -0.620 174.180 174.900 -0.166 0.000 1.003 215 G CA -0.274 44.762 45.100 -0.107 0.000 0.666 215 G HN 0.341 nan 8.290 nan 0.000 0.506 216 D N -0.097 120.235 120.400 -0.113 0.000 2.344 216 D HA 0.638 5.272 4.640 -0.010 0.000 0.239 216 D C 1.112 177.212 176.300 -0.333 0.000 1.064 216 D CA -0.652 53.281 54.000 -0.112 0.000 0.829 216 D CB 0.765 41.590 40.800 0.042 0.000 1.129 216 D HN 0.245 nan 8.370 nan 0.000 0.506 217 R N 3.036 123.277 120.500 -0.432 0.000 2.596 217 R HA 0.140 4.474 4.340 -0.010 0.000 0.369 217 R C 1.523 177.324 176.300 -0.832 0.000 1.042 217 R CA -0.405 55.248 56.100 -0.745 0.000 1.120 217 R CB 0.413 30.450 30.300 -0.439 0.000 1.353 217 R HN 0.595 nan 8.270 nan 0.000 0.564 218 W N 1.158 122.092 121.300 -0.609 0.000 2.350 218 W HA -0.206 4.447 4.660 -0.011 0.000 0.289 218 W C 0.656 177.006 176.519 -0.282 0.000 1.215 218 W CA 0.828 57.981 57.345 -0.320 0.000 1.236 218 W CB -0.696 28.696 29.460 -0.114 0.000 1.130 218 W HN 0.052 nan 8.180 nan 0.000 0.541 219 F N 0.565 119.994 119.950 -0.868 0.000 2.780 219 F HA 0.370 4.890 4.527 -0.011 0.000 0.299 219 F C 1.134 176.703 175.800 -0.385 0.000 1.146 219 F CA -0.802 56.670 58.000 -0.879 0.000 1.428 219 F CB -1.472 36.694 39.000 -1.389 0.000 1.115 219 F HN -0.337 nan 8.300 nan 0.000 0.583 220 L N 2.250 123.134 121.223 -0.566 0.000 2.476 220 L HA 0.141 4.475 4.340 -0.010 0.000 0.264 220 L C -0.090 176.704 176.870 -0.127 0.000 1.224 220 L CA -0.259 54.417 54.840 -0.273 0.000 0.821 220 L CB 0.279 42.131 42.059 -0.346 0.000 1.101 220 L HN 0.393 nan 8.230 nan 0.000 0.488 221 N N -0.509 118.151 118.700 -0.066 0.000 2.902 221 N HA 0.297 5.031 4.740 -0.010 0.000 0.268 221 N C -0.333 175.094 175.510 -0.139 0.000 1.450 221 N CA -1.152 51.870 53.050 -0.047 0.000 0.819 221 N CB 0.752 39.313 38.487 0.123 0.000 1.540 221 N HN 0.459 nan 8.380 nan 0.000 0.545 222 R N -0.900 119.389 120.500 -0.353 0.000 2.320 222 R HA 0.350 4.684 4.340 -0.010 0.000 0.211 222 R C -0.660 175.352 176.300 -0.480 0.000 0.931 222 R CA -0.073 55.755 56.100 -0.454 0.000 1.071 222 R CB -0.590 29.374 30.300 -0.561 0.000 1.025 222 R HN 0.323 nan 8.270 nan 0.000 0.495 223 F N -0.279 119.665 119.950 -0.010 0.000 2.450 223 F HA 0.457 4.981 4.527 -0.004 0.000 0.328 223 F C 0.809 176.610 175.800 0.002 0.000 1.068 223 F CA -0.897 57.104 58.000 0.001 0.000 1.007 223 F CB 1.960 40.966 39.000 0.009 0.000 1.251 223 F HN -0.209 nan 8.300 nan 0.000 0.492 224 T N -0.530 114.164 114.554 0.234 0.000 2.888 224 T HA 0.607 4.951 4.350 -0.010 0.000 0.288 224 T C -1.039 173.738 174.700 0.128 0.000 1.063 224 T CA -0.329 61.852 62.100 0.135 0.000 1.010 224 T CB 1.856 70.774 68.868 0.083 0.000 1.214 224 T HN 0.719 nan 8.240 nan 0.000 0.533 225 T N 0.403 115.015 114.554 0.097 0.000 2.843 225 T HA 0.644 4.987 4.350 -0.010 0.000 0.302 225 T C -0.580 174.171 174.700 0.086 0.000 1.232 225 T CA -0.379 61.782 62.100 0.100 0.000 1.009 225 T CB 1.333 70.288 68.868 0.146 0.000 1.254 225 T HN 0.933 nan 8.240 nan 0.000 0.504 226 T N 1.677 116.285 114.554 0.089 0.000 2.918 226 T HA 0.425 4.769 4.350 -0.010 0.000 0.283 226 T C 1.424 176.192 174.700 0.113 0.000 1.001 226 T CA -0.766 61.381 62.100 0.079 0.000 1.041 226 T CB 0.936 69.843 68.868 0.065 0.000 1.028 226 T HN 0.394 nan 8.240 nan 0.000 0.511 227 L N 1.778 123.057 121.223 0.094 0.000 2.012 227 L HA -0.059 4.275 4.340 -0.010 0.000 0.210 227 L C 2.427 179.397 176.870 0.167 0.000 1.073 227 L CA 2.142 57.055 54.840 0.122 0.000 0.748 227 L CB -1.514 40.592 42.059 0.077 0.000 0.891 227 L HN 0.948 nan 8.230 nan 0.000 0.431 228 N N -0.741 118.025 118.700 0.110 0.000 2.069 228 N HA -0.220 4.514 4.740 -0.010 0.000 0.191 228 N C 1.520 177.082 175.510 0.088 0.000 1.031 228 N CA 1.975 55.078 53.050 0.088 0.000 0.852 228 N CB -0.170 38.351 38.487 0.056 0.000 1.018 228 N HN 0.389 nan 8.380 nan 0.000 0.423 229 D N -0.839 119.618 120.400 0.094 0.000 2.183 229 D HA -0.103 4.531 4.640 -0.010 0.000 0.203 229 D C 1.534 177.881 176.300 0.078 0.000 0.969 229 D CA 0.434 54.473 54.000 0.066 0.000 0.842 229 D CB -0.446 40.388 40.800 0.057 0.000 0.957 229 D HN 0.331 nan 8.370 nan 0.000 0.484 230 F N 2.215 122.176 119.950 0.019 0.000 2.095 230 F HA -0.195 4.328 4.527 -0.006 0.000 0.298 230 F C 1.834 177.653 175.800 0.032 0.000 1.104 230 F CA 1.272 59.285 58.000 0.021 0.000 1.232 230 F CB -0.185 38.833 39.000 0.030 0.000 0.987 230 F HN -0.157 nan 8.300 nan 0.000 0.475 231 N N 0.751 119.508 118.700 0.095 0.000 2.309 231 N HA -0.124 4.610 4.740 -0.010 0.000 0.182 231 N C 1.954 177.420 175.510 -0.072 0.000 1.018 231 N CA 1.206 54.269 53.050 0.022 0.000 0.876 231 N CB -0.439 38.127 38.487 0.131 0.000 0.972 231 N HN 0.382 nan 8.380 nan 0.000 0.434 232 L N -0.109 121.076 121.223 -0.064 0.000 2.093 232 L HA -0.097 4.236 4.340 -0.010 0.000 0.208 232 L C 2.068 178.873 176.870 -0.110 0.000 1.085 232 L CA 0.691 55.492 54.840 -0.066 0.000 0.755 232 L CB -0.309 41.726 42.059 -0.040 0.000 0.904 232 L HN -0.025 nan 8.230 nan 0.000 0.435 233 V N -0.144 119.660 119.914 -0.183 0.000 2.379 233 V HA -0.204 3.909 4.120 -0.010 0.000 0.245 233 V C 2.769 178.761 176.094 -0.170 0.000 1.044 233 V CA 1.550 63.755 62.300 -0.159 0.000 1.036 233 V CB -0.863 30.825 31.823 -0.226 0.000 0.664 233 V HN 0.444 nan 8.190 nan 0.000 0.453 234 A N -0.403 122.173 122.820 -0.407 0.000 1.917 234 A HA -0.335 3.979 4.320 -0.010 0.000 0.219 234 A C 2.289 179.868 177.584 -0.007 0.000 1.182 234 A CA 2.667 54.562 52.037 -0.236 0.000 0.633 234 A CB -0.576 18.305 19.000 -0.197 0.000 0.819 234 A HN 0.499 nan 8.150 nan 0.000 0.448 235 M N -0.905 118.673 119.600 -0.036 0.000 2.117 235 M HA -0.167 4.307 4.480 -0.010 0.000 0.262 235 M C 2.227 178.503 176.300 -0.040 0.000 1.065 235 M CA 2.185 57.479 55.300 -0.009 0.000 1.114 235 M CB -0.162 32.426 32.600 -0.021 0.000 1.361 235 M HN 0.493 nan 8.290 nan 0.000 0.408 236 K N -0.653 119.682 120.400 -0.108 0.000 2.147 236 K HA -0.195 4.119 4.320 -0.010 0.000 0.205 236 K C 0.634 177.013 176.600 -0.368 0.000 1.049 236 K CA 1.501 57.630 56.287 -0.263 0.000 0.936 236 K CB -0.020 32.245 32.500 -0.391 0.000 0.722 236 K HN 0.430 nan 8.250 nan 0.000 0.446 237 Y N 0.180 120.459 120.300 -0.036 0.000 2.555 237 Y HA 0.145 4.691 4.550 -0.007 0.000 0.259 237 Y C 0.074 176.075 175.900 0.168 0.000 1.179 237 Y CA -0.381 57.732 58.100 0.021 0.000 1.230 237 Y CB 0.395 38.795 38.460 -0.101 0.000 1.146 237 Y HN 0.160 nan 8.280 nan 0.000 0.526 238 N N 0.549 119.375 118.700 0.210 0.000 2.727 238 N HA -0.283 4.451 4.740 -0.010 0.000 0.251 238 N C -1.425 174.244 175.510 0.265 0.000 1.040 238 N CA 0.580 53.739 53.050 0.181 0.000 0.712 238 N CB -1.667 36.886 38.487 0.111 0.000 0.912 238 N HN 0.499 nan 8.380 nan 0.000 0.545 239 Y N 0.051 120.387 120.300 0.060 0.000 2.487 239 Y HA 0.357 4.902 4.550 -0.009 0.000 0.337 239 Y C 1.077 177.025 175.900 0.080 0.000 1.076 239 Y CA -1.069 57.075 58.100 0.073 0.000 1.115 239 Y CB 1.080 39.590 38.460 0.084 0.000 1.235 239 Y HN 0.078 nan 8.280 nan 0.000 0.468 240 E N 3.678 123.991 120.200 0.188 0.000 2.415 240 E HA 0.051 4.395 4.350 -0.010 0.000 0.262 240 E C -2.402 174.346 176.600 0.247 0.000 1.038 240 E CA -1.680 54.826 56.400 0.178 0.000 0.921 240 E CB 0.102 29.893 29.700 0.151 0.000 0.950 240 E HN 0.255 nan 8.360 nan 0.000 0.438 241 P HA -0.053 nan 4.420 nan 0.000 0.266 241 P C -0.782 176.673 177.300 0.257 0.000 1.195 241 P CA -0.107 63.118 63.100 0.208 0.000 0.768 241 P CB 0.401 32.175 31.700 0.123 0.000 0.838 242 L N 3.723 125.139 121.223 0.321 0.000 2.350 242 L HA 0.472 4.806 4.340 -0.010 0.000 0.275 242 L C 0.322 177.250 176.870 0.097 0.000 1.099 242 L CA 0.560 55.540 54.840 0.234 0.000 0.808 242 L CB 0.583 42.732 42.059 0.150 0.000 1.149 242 L HN 0.490 nan 8.230 nan 0.000 0.442 243 T N 0.498 115.037 114.554 -0.024 0.000 2.930 243 T HA 0.312 4.656 4.350 -0.010 0.000 0.290 243 T C 0.467 175.134 174.700 -0.054 0.000 1.052 243 T CA -0.534 61.502 62.100 -0.106 0.000 1.017 243 T CB 1.415 70.101 68.868 -0.303 0.000 1.137 243 T HN 0.516 nan 8.240 nan 0.000 0.511 244 Q N 0.322 120.102 119.800 -0.032 0.000 2.170 244 Q HA -0.108 4.225 4.340 -0.010 0.000 0.203 244 Q C 1.379 177.386 176.000 0.012 0.000 0.976 244 Q CA 1.972 57.775 55.803 0.000 0.000 0.858 244 Q CB -0.672 28.069 28.738 0.004 0.000 0.907 244 Q HN 0.755 nan 8.270 nan 0.000 0.433 245 D N -0.838 119.551 120.400 -0.019 0.000 2.104 245 D HA -0.174 4.460 4.640 -0.010 0.000 0.194 245 D C 1.641 178.033 176.300 0.154 0.000 0.994 245 D CA 1.577 55.600 54.000 0.038 0.000 0.830 245 D CB -0.353 40.456 40.800 0.015 0.000 0.959 245 D HN 0.590 nan 8.370 nan 0.000 0.452 246 H N -0.322 118.773 119.070 0.042 0.000 2.353 246 H HA -0.044 4.505 4.556 -0.010 0.000 0.300 246 H C 2.261 177.609 175.328 0.033 0.000 1.090 246 H CA 0.613 56.688 56.048 0.045 0.000 1.327 246 H CB 0.154 29.949 29.762 0.055 0.000 1.383 246 H HN -0.045 nan 8.280 nan 0.000 0.508 247 V N 1.429 121.429 119.914 0.142 0.000 2.332 247 V HA -0.270 3.844 4.120 -0.010 0.000 0.248 247 V C 1.756 177.883 176.094 0.055 0.000 1.055 247 V CA 2.015 64.359 62.300 0.074 0.000 1.038 247 V CB -0.337 31.510 31.823 0.040 0.000 0.651 247 V HN 0.477 nan 8.190 nan 0.000 0.450 248 D N -0.151 120.285 120.400 0.059 0.000 2.144 248 D HA -0.118 4.516 4.640 -0.010 0.000 0.199 248 D C 2.055 178.380 176.300 0.041 0.000 0.984 248 D CA 1.241 55.266 54.000 0.042 0.000 0.834 248 D CB -0.231 40.596 40.800 0.044 0.000 0.955 248 D HN 0.398 nan 8.370 nan 0.000 0.465 249 I N 0.510 121.121 120.570 0.068 0.000 2.361 249 I HA -0.217 3.947 4.170 -0.010 0.000 0.251 249 I C 1.929 178.056 176.117 0.017 0.000 1.133 249 I CA 0.679 62.014 61.300 0.058 0.000 1.413 249 I CB -0.063 37.985 38.000 0.080 0.000 1.073 249 I HN -0.025 nan 8.210 nan 0.000 0.424 250 L N 0.394 121.618 121.223 0.001 0.000 2.610 250 L HA 0.020 4.354 4.340 -0.010 0.000 0.232 250 L C 2.396 179.164 176.870 -0.169 0.000 1.149 250 L CA 0.235 55.024 54.840 -0.086 0.000 0.872 250 L CB -0.781 41.259 42.059 -0.032 0.000 0.992 250 L HN 0.256 nan 8.230 nan 0.000 0.447 251 G N 1.549 110.297 108.800 -0.087 0.000 2.514 251 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.217 251 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.217 251 G C -0.610 174.219 174.900 -0.118 0.000 1.198 251 G CA 0.716 45.766 45.100 -0.084 0.000 0.780 251 G HN 0.309 nan 8.290 nan 0.000 0.565 252 P HA -0.072 nan 4.420 nan 0.000 0.215 252 P C 2.106 179.308 177.300 -0.163 0.000 1.157 252 P CA 0.833 63.875 63.100 -0.096 0.000 0.874 252 P CB -0.186 31.480 31.700 -0.057 0.000 0.790 253 L N -1.118 119.946 121.223 -0.265 0.000 2.083 253 L HA -0.151 4.183 4.340 -0.010 0.000 0.209 253 L C 2.634 179.144 176.870 -0.601 0.000 1.083 253 L CA 1.658 56.246 54.840 -0.420 0.000 0.752 253 L CB -1.065 40.661 42.059 -0.554 0.000 0.899 253 L HN 0.068 nan 8.230 nan 0.000 0.433 254 S N -0.261 115.051 115.700 -0.647 0.000 2.368 254 S HA -0.162 4.302 4.470 -0.010 0.000 0.225 254 S C 2.108 176.633 174.600 -0.125 0.000 1.030 254 S CA 1.229 59.212 58.200 -0.363 0.000 0.999 254 S CB -0.034 63.045 63.200 -0.201 0.000 0.844 254 S HN 0.430 nan 8.310 nan 0.000 0.459 255 A N 0.752 123.500 122.820 -0.120 0.000 1.897 255 A HA -0.066 4.247 4.320 -0.010 0.000 0.215 255 A C 2.158 179.714 177.584 -0.046 0.000 1.181 255 A CA 1.568 53.569 52.037 -0.061 0.000 0.620 255 A CB -0.954 18.015 19.000 -0.052 0.000 0.821 255 A HN 0.691 nan 8.150 nan 0.000 0.443 256 Q N -0.371 119.392 119.800 -0.061 0.000 2.181 256 Q HA -0.176 4.158 4.340 -0.010 0.000 0.205 256 Q C 1.876 177.871 176.000 -0.009 0.000 0.980 256 Q CA 2.125 57.907 55.803 -0.034 0.000 0.862 256 Q CB -0.132 28.582 28.738 -0.040 0.000 0.905 256 Q HN 0.803 nan 8.270 nan 0.000 0.429 257 T N -5.417 109.142 114.554 0.008 0.000 3.014 257 T HA 0.285 4.629 4.350 -0.010 0.000 0.250 257 T C 1.277 175.999 174.700 0.036 0.000 1.060 257 T CA 0.506 62.636 62.100 0.050 0.000 1.040 257 T CB 0.631 69.595 68.868 0.159 0.000 0.971 257 T HN 0.423 nan 8.240 nan 0.000 0.497 258 G N 1.677 110.494 108.800 0.027 0.000 2.155 258 G HA2 -0.223 3.730 3.960 -0.010 0.000 0.257 258 G HA3 -0.223 3.730 3.960 -0.010 0.000 0.257 258 G C -0.038 174.882 174.900 0.034 0.000 0.983 258 G CA 0.219 45.329 45.100 0.016 0.000 0.676 258 G HN 0.661 nan 8.290 nan 0.000 0.528 259 I N 1.628 122.254 120.570 0.093 0.000 2.312 259 I HA 0.585 4.749 4.170 -0.010 0.000 0.290 259 I C 1.013 177.231 176.117 0.167 0.000 1.008 259 I CA -0.340 61.028 61.300 0.113 0.000 1.226 259 I CB 1.498 39.565 38.000 0.111 0.000 1.371 259 I HN 0.296 nan 8.210 nan 0.000 0.468 260 A N 5.612 128.486 122.820 0.090 0.000 2.531 260 A HA 0.149 4.463 4.320 -0.010 0.000 0.236 260 A C 1.420 179.078 177.584 0.124 0.000 1.062 260 A CA -0.236 51.849 52.037 0.081 0.000 0.760 260 A CB 0.347 19.371 19.000 0.041 0.000 0.995 260 A HN 0.665 nan 8.150 nan 0.000 0.501 261 V N 3.026 123.017 119.914 0.128 0.000 2.282 261 V HA -0.286 3.828 4.120 -0.010 0.000 0.249 261 V C 2.371 178.488 176.094 0.038 0.000 1.057 261 V CA 2.423 64.810 62.300 0.145 0.000 1.032 261 V CB -0.895 30.979 31.823 0.084 0.000 0.645 261 V HN 0.822 nan 8.190 nan 0.000 0.447 262 L N -0.426 120.804 121.223 0.013 0.000 2.217 262 L HA -0.123 4.211 4.340 -0.010 0.000 0.211 262 L C 2.282 179.152 176.870 0.001 0.000 1.107 262 L CA 1.094 55.923 54.840 -0.017 0.000 0.783 262 L CB -0.637 41.427 42.059 0.007 0.000 0.919 262 L HN 0.354 nan 8.230 nan 0.000 0.442 263 D N -0.236 120.175 120.400 0.018 0.000 2.117 263 D HA -0.218 4.416 4.640 -0.010 0.000 0.197 263 D C 2.045 178.337 176.300 -0.013 0.000 0.987 263 D CA 1.206 55.216 54.000 0.016 0.000 0.829 263 D CB -0.030 40.776 40.800 0.011 0.000 0.961 263 D HN 0.148 nan 8.370 nan 0.000 0.460 264 M N 0.273 119.846 119.600 -0.045 0.000 2.159 264 M HA -0.105 4.369 4.480 -0.010 0.000 0.263 264 M C 2.011 178.248 176.300 -0.106 0.000 1.063 264 M CA 1.124 56.345 55.300 -0.132 0.000 1.110 264 M CB -0.462 31.956 32.600 -0.303 0.000 1.374 264 M HN 0.026 nan 8.290 nan 0.000 0.411 265 C N -0.082 119.139 119.300 -0.132 0.000 2.401 265 C HA -0.167 4.287 4.460 -0.010 0.000 0.276 265 C C 2.871 177.886 174.990 0.040 0.000 1.233 265 C CA 1.071 59.955 59.018 -0.222 0.000 1.753 265 C CB -1.839 25.623 27.740 -0.463 0.000 2.029 265 C HN 0.716 nan 8.230 nan 0.000 0.478 266 A N 0.379 123.237 122.820 0.064 0.000 1.902 266 A HA 0.062 4.376 4.320 -0.010 0.000 0.217 266 A C 2.386 180.031 177.584 0.103 0.000 1.181 266 A CA 2.101 54.211 52.037 0.121 0.000 0.623 266 A CB -0.946 18.139 19.000 0.142 0.000 0.818 266 A HN 0.591 nan 8.150 nan 0.000 0.443 267 A N -0.498 122.359 122.820 0.062 0.000 1.908 267 A HA -0.084 4.230 4.320 -0.010 0.000 0.218 267 A C 2.130 179.728 177.584 0.024 0.000 1.181 267 A CA 1.847 53.915 52.037 0.051 0.000 0.627 267 A CB -0.608 18.423 19.000 0.052 0.000 0.818 267 A HN 0.717 nan 8.150 nan 0.000 0.445 268 L N 0.045 121.282 121.223 0.023 0.000 2.056 268 L HA -0.102 4.232 4.340 -0.010 0.000 0.207 268 L C 2.258 179.126 176.870 -0.003 0.000 1.078 268 L CA 2.589 57.440 54.840 0.018 0.000 0.749 268 L CB -0.644 41.480 42.059 0.109 0.000 0.901 268 L HN 0.483 nan 8.230 nan 0.000 0.433 269 K N -0.381 120.072 120.400 0.088 0.000 2.063 269 K HA -0.278 4.036 4.320 -0.010 0.000 0.208 269 K C 2.130 178.679 176.600 -0.085 0.000 1.048 269 K CA 1.964 58.240 56.287 -0.019 0.000 0.928 269 K CB -0.213 32.330 32.500 0.072 0.000 0.713 269 K HN 0.549 nan 8.250 nan 0.000 0.442 270 E N 0.554 120.741 120.200 -0.021 0.000 2.051 270 E HA -0.191 4.153 4.350 -0.010 0.000 0.192 270 E C 2.168 178.748 176.600 -0.034 0.000 0.991 270 E CA 1.153 57.548 56.400 -0.009 0.000 0.799 270 E CB -0.058 29.677 29.700 0.059 0.000 0.748 270 E HN 0.329 nan 8.360 nan 0.000 0.449 271 L N 0.561 121.755 121.223 -0.048 0.000 2.042 271 L HA -0.222 4.112 4.340 -0.010 0.000 0.210 271 L C 2.583 179.362 176.870 -0.152 0.000 1.076 271 L CA 0.898 55.706 54.840 -0.054 0.000 0.749 271 L CB -0.360 41.658 42.059 -0.069 0.000 0.893 271 L HN 0.262 nan 8.230 nan 0.000 0.432 272 L N -0.870 120.163 121.223 -0.317 0.000 2.046 272 L HA -0.256 4.078 4.340 -0.010 0.000 0.208 272 L C 2.706 179.181 176.870 -0.658 0.000 1.077 272 L CA 1.457 55.897 54.840 -0.667 0.000 0.747 272 L CB -0.443 40.994 42.059 -1.036 0.000 0.896 272 L HN 0.359 nan 8.230 nan 0.000 0.432 273 Q N -0.542 119.048 119.800 -0.349 0.000 2.083 273 Q HA -0.103 4.231 4.340 -0.010 0.000 0.198 273 Q C 1.484 177.472 176.000 -0.020 0.000 0.969 273 Q CA 1.198 56.944 55.803 -0.094 0.000 0.838 273 Q CB 0.054 28.776 28.738 -0.026 0.000 0.900 273 Q HN 0.474 nan 8.270 nan 0.000 0.436 274 N N -0.867 117.821 118.700 -0.021 0.000 2.250 274 N HA 0.149 4.882 4.740 -0.010 0.000 0.190 274 N C 0.390 175.929 175.510 0.048 0.000 1.116 274 N CA 0.920 53.989 53.050 0.030 0.000 0.881 274 N CB 1.309 39.829 38.487 0.055 0.000 1.006 274 N HN 0.252 nan 8.380 nan 0.000 0.491 275 G N 1.196 110.014 108.800 0.031 0.000 2.741 275 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.222 275 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.222 275 G C 0.320 175.307 174.900 0.146 0.000 1.364 275 G CA 0.033 45.172 45.100 0.065 0.000 0.866 275 G HN 0.152 nan 8.290 nan 0.000 0.555 276 M N 0.093 119.800 119.600 0.178 0.000 2.371 276 M HA 0.244 4.718 4.480 -0.010 0.000 0.246 276 M C 0.991 177.374 176.300 0.139 0.000 1.103 276 M CA 0.538 56.032 55.300 0.322 0.000 1.010 276 M CB -0.037 32.772 32.600 0.348 0.000 1.457 276 M HN 0.664 nan 8.290 nan 0.000 0.486 277 N N 1.241 119.983 118.700 0.069 0.000 2.740 277 N HA -0.176 4.558 4.740 -0.010 0.000 0.248 277 N C 0.604 176.071 175.510 -0.071 0.000 1.062 277 N CA 0.500 53.546 53.050 -0.006 0.000 0.704 277 N CB -1.198 37.282 38.487 -0.012 0.000 0.968 277 N HN 0.691 nan 8.380 nan 0.000 0.547 278 G N -1.416 107.361 108.800 -0.039 0.000 2.168 278 G HA2 -0.386 3.568 3.960 -0.010 0.000 0.263 278 G HA3 -0.386 3.568 3.960 -0.010 0.000 0.263 278 G C 0.317 175.158 174.900 -0.098 0.000 0.977 278 G CA 0.845 45.914 45.100 -0.053 0.000 0.659 278 G HN 0.550 nan 8.290 nan 0.000 0.533 279 R N -0.185 120.218 120.500 -0.163 0.000 2.700 279 R HA 0.735 5.069 4.340 -0.010 0.000 0.253 279 R C 0.541 176.834 176.300 -0.012 0.000 1.091 279 R CA 0.104 56.044 56.100 -0.268 0.000 1.104 279 R CB 0.843 30.619 30.300 -0.874 0.000 1.202 279 R HN 0.357 nan 8.270 nan 0.000 0.532 280 T N -1.955 112.631 114.554 0.053 0.000 2.924 280 T HA 0.665 5.009 4.350 -0.010 0.000 0.291 280 T C -0.185 174.765 174.700 0.416 0.000 1.045 280 T CA -0.805 61.430 62.100 0.225 0.000 1.015 280 T CB 1.142 70.098 68.868 0.146 0.000 1.103 280 T HN 0.338 nan 8.240 nan 0.000 0.496 281 I N 2.131 122.904 120.570 0.339 0.000 2.478 281 I HA 0.331 4.495 4.170 -0.010 0.000 0.287 281 I C 0.099 176.242 176.117 0.044 0.000 1.042 281 I CA -1.116 60.260 61.300 0.127 0.000 1.067 281 I CB 1.689 39.523 38.000 -0.277 0.000 1.233 281 I HN 0.765 nan 8.210 nan 0.000 0.431 282 L N 6.780 127.980 121.223 -0.037 0.000 3.742 282 L HA -0.321 4.013 4.340 -0.010 0.000 0.431 282 L C 1.242 178.218 176.870 0.177 0.000 1.220 282 L CA 0.882 55.728 54.840 0.010 0.000 0.863 282 L CB -1.544 40.420 42.059 -0.158 0.000 1.751 282 L HN 1.170 nan 8.230 nan 0.000 0.922 283 G N -1.439 107.461 108.800 0.166 0.000 2.205 283 G HA2 -0.338 3.616 3.960 -0.010 0.000 0.261 283 G HA3 -0.338 3.616 3.960 -0.010 0.000 0.261 283 G C 0.268 175.283 174.900 0.192 0.000 0.980 283 G CA 0.500 45.698 45.100 0.162 0.000 0.632 283 G HN 0.673 nan 8.290 nan 0.000 0.533 284 S N 0.133 116.001 115.700 0.280 0.000 2.508 284 S HA 0.585 5.049 4.470 -0.010 0.000 0.284 284 S C 1.652 176.401 174.600 0.250 0.000 1.192 284 S CA 0.885 59.250 58.200 0.275 0.000 1.070 284 S CB 1.298 64.723 63.200 0.374 0.000 1.004 284 S HN 1.004 nan 8.310 nan 0.000 0.493 285 T N 2.237 116.889 114.554 0.164 0.000 3.113 285 T HA 0.200 4.544 4.350 -0.010 0.000 0.256 285 T C 0.739 175.524 174.700 0.141 0.000 1.131 285 T CA 0.337 62.523 62.100 0.142 0.000 1.074 285 T CB -0.866 68.054 68.868 0.087 0.000 0.944 285 T HN 0.663 nan 8.240 nan 0.000 0.516 286 I N -2.151 118.493 120.570 0.122 0.000 3.067 286 I HA 0.634 4.798 4.170 -0.010 0.000 0.312 286 I C -0.841 175.285 176.117 0.015 0.000 1.073 286 I CA -2.071 59.268 61.300 0.066 0.000 1.016 286 I CB 1.688 39.690 38.000 0.003 0.000 1.227 286 I HN -0.194 nan 8.210 nan 0.000 0.456 287 L N 2.668 123.867 121.223 -0.039 0.000 2.313 287 L HA 0.365 4.699 4.340 -0.010 0.000 0.282 287 L C 0.130 176.689 176.870 -0.518 0.000 1.092 287 L CA -0.151 54.578 54.840 -0.184 0.000 0.831 287 L CB 0.319 42.418 42.059 0.066 0.000 1.159 287 L HN 0.550 nan 8.230 nan 0.000 0.442 288 E N 3.170 122.598 120.200 -1.287 0.000 2.197 288 E HA 0.087 4.431 4.350 -0.010 0.000 0.281 288 E C -0.279 175.948 176.600 -0.622 0.000 0.995 288 E CA -0.136 55.664 56.400 -1.001 0.000 0.808 288 E CB 1.741 30.602 29.700 -1.399 0.000 1.093 288 E HN 0.564 nan 8.360 nan 0.000 0.394 289 D N 1.922 122.110 120.400 -0.355 0.000 2.535 289 D HA 0.000 4.634 4.640 -0.010 0.000 0.229 289 D C 0.129 176.311 176.300 -0.196 0.000 1.238 289 D CA 0.003 53.875 54.000 -0.214 0.000 0.824 289 D CB 0.261 40.921 40.800 -0.233 0.000 1.045 289 D HN 0.281 nan 8.370 nan 0.000 0.500 290 E N 0.043 120.066 120.200 -0.295 0.000 2.451 290 E HA 0.146 4.489 4.350 -0.010 0.000 0.194 290 E C -0.613 175.639 176.600 -0.580 0.000 1.027 290 E CA -0.141 55.996 56.400 -0.437 0.000 0.914 290 E CB 0.319 29.709 29.700 -0.516 0.000 1.054 290 E HN 0.254 nan 8.360 nan 0.000 0.461 291 F N 1.016 120.960 119.950 -0.010 0.000 2.477 291 F HA 0.157 4.678 4.527 -0.011 0.000 0.335 291 F C 0.978 176.846 175.800 0.113 0.000 1.130 291 F CA -1.094 56.968 58.000 0.102 0.000 0.948 291 F CB 1.369 40.556 39.000 0.313 0.000 1.154 291 F HN -0.239 nan 8.300 nan 0.000 0.439 292 T N 0.089 114.800 114.554 0.261 0.000 2.828 292 T HA 0.222 4.566 4.350 -0.010 0.000 0.290 292 T C -1.973 172.875 174.700 0.246 0.000 1.019 292 T CA -1.635 60.589 62.100 0.207 0.000 1.031 292 T CB 1.246 70.224 68.868 0.184 0.000 1.001 292 T HN 0.260 nan 8.240 nan 0.000 0.531 293 P HA -0.080 nan 4.420 nan 0.000 0.216 293 P C 1.207 178.617 177.300 0.183 0.000 1.153 293 P CA 0.870 64.067 63.100 0.161 0.000 0.858 293 P CB -0.152 31.616 31.700 0.112 0.000 0.789 294 F N 0.804 120.807 119.950 0.089 0.000 2.134 294 F HA -0.190 4.331 4.527 -0.011 0.000 0.299 294 F C 1.647 177.514 175.800 0.112 0.000 1.097 294 F CA 1.637 59.691 58.000 0.091 0.000 1.264 294 F CB -0.550 38.502 39.000 0.088 0.000 1.001 294 F HN -0.169 nan 8.300 nan 0.000 0.479 295 D N 0.022 120.587 120.400 0.275 0.000 2.144 295 D HA -0.157 4.477 4.640 -0.010 0.000 0.199 295 D C 2.531 178.922 176.300 0.152 0.000 0.984 295 D CA 1.513 55.636 54.000 0.205 0.000 0.834 295 D CB -0.572 40.434 40.800 0.343 0.000 0.955 295 D HN 0.250 nan 8.370 nan 0.000 0.465 296 V N 0.597 120.639 119.914 0.213 0.000 2.270 296 V HA -0.191 3.923 4.120 -0.010 0.000 0.245 296 V C 2.680 178.806 176.094 0.053 0.000 1.043 296 V CA 0.990 63.413 62.300 0.204 0.000 1.014 296 V CB -0.490 31.411 31.823 0.130 0.000 0.645 296 V HN 0.050 nan 8.190 nan 0.000 0.447 297 V N 0.321 120.206 119.914 -0.048 0.000 2.392 297 V HA -0.305 3.809 4.120 -0.010 0.000 0.249 297 V C 2.587 178.565 176.094 -0.195 0.000 1.059 297 V CA 2.487 64.712 62.300 -0.124 0.000 1.051 297 V CB -0.870 30.863 31.823 -0.150 0.000 0.658 297 V HN 0.538 nan 8.190 nan 0.000 0.455 298 R N -0.198 120.102 120.500 -0.333 0.000 2.083 298 R HA -0.248 4.086 4.340 -0.010 0.000 0.237 298 R C 2.359 178.570 176.300 -0.148 0.000 1.137 298 R CA 2.356 58.261 56.100 -0.324 0.000 0.951 298 R CB -0.183 29.879 30.300 -0.396 0.000 0.851 298 R HN 0.616 nan 8.270 nan 0.000 0.434 299 Q N -0.764 118.990 119.800 -0.076 0.000 2.349 299 Q HA 0.075 4.409 4.340 -0.010 0.000 0.209 299 Q C -0.117 175.903 176.000 0.033 0.000 0.920 299 Q CA 0.173 55.951 55.803 -0.042 0.000 0.901 299 Q CB 0.529 29.199 28.738 -0.114 0.000 1.021 299 Q HN 0.353 nan 8.270 nan 0.000 0.519 300 C N 0.734 120.079 119.300 0.074 0.000 2.520 300 C HA 0.349 4.803 4.460 -0.010 0.000 0.376 300 C C 0.815 175.811 174.990 0.010 0.000 1.268 300 C CA -0.691 58.363 59.018 0.061 0.000 2.414 300 C CB 0.988 28.753 27.740 0.041 0.000 2.521 300 C HN 0.399 nan 8.230 nan 0.000 0.618 301 S N 0.645 116.350 115.700 0.008 0.000 2.568 301 S HA 0.235 4.699 4.470 -0.010 0.000 0.282 301 S C 1.277 175.873 174.600 -0.007 0.000 1.338 301 S CA 0.359 58.557 58.200 -0.004 0.000 1.045 301 S CB 0.547 63.744 63.200 -0.004 0.000 0.873 301 S HN 0.983 nan 8.310 nan 0.000 0.516 302 G N 2.505 111.299 108.800 -0.010 0.000 2.848 302 G HA2 0.198 4.152 3.960 -0.010 0.000 0.208 302 G HA3 0.198 4.152 3.960 -0.010 0.000 0.208 302 G C -0.115 174.783 174.900 -0.003 0.000 1.152 302 G CA 0.099 45.193 45.100 -0.010 0.000 0.789 302 G HN 0.578 nan 8.290 nan 0.000 0.531 303 V N 1.119 121.035 119.914 0.003 0.000 2.409 303 V HA 0.316 4.430 4.120 -0.010 0.000 0.291 303 V C 0.101 176.216 176.094 0.035 0.000 1.020 303 V CA -0.726 61.582 62.300 0.014 0.000 0.848 303 V CB 1.509 33.338 31.823 0.009 0.000 0.990 303 V HN 0.043 nan 8.190 nan 0.000 0.430 304 T N 5.388 119.969 114.554 0.045 0.000 2.919 304 T HA 0.229 4.573 4.350 -0.010 0.000 0.302 304 T C -0.222 174.567 174.700 0.150 0.000 1.031 304 T CA 0.147 62.289 62.100 0.071 0.000 1.127 304 T CB 0.209 69.098 68.868 0.036 0.000 0.952 304 T HN 0.432 nan 8.240 nan 0.000 0.540 305 F N 4.438 124.368 119.950 -0.033 0.000 2.462 305 F HA 0.284 4.806 4.527 -0.010 0.000 0.354 305 F C 0.643 176.421 175.800 -0.037 0.000 1.192 305 F CA -1.401 56.580 58.000 -0.031 0.000 1.173 305 F CB -0.840 38.141 39.000 -0.031 0.000 1.402 305 F HN 0.559 nan 8.300 nan 0.000 0.595 306 Q N 0.000 119.826 119.800 0.043 0.000 2.315 306 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 306 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 306 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481