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 2z9k_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 SGVTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.220 58.200 0.034 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 G N 1.567 110.408 108.800 0.069 0.000 2.819 2 G HA2 -0.071 3.889 3.960 0.000 0.000 0.682 2 G HA3 -0.071 3.889 3.960 0.000 0.000 0.682 2 G C -0.991 174.013 174.900 0.174 0.000 1.481 2 G CA -0.350 44.812 45.100 0.104 0.000 0.904 2 G HN 0.625 nan 8.290 nan 0.000 0.563 3 F N 0.989 120.939 119.950 -0.000 0.000 2.536 3 F HA 0.800 5.327 4.527 0.000 0.000 0.322 3 F C 0.120 175.955 175.800 0.058 0.000 1.144 3 F CA -1.038 56.953 58.000 -0.015 0.000 0.924 3 F CB 2.008 40.956 39.000 -0.087 0.000 1.181 3 F HN 0.633 nan 8.300 nan 0.000 0.438 4 R N 3.634 124.002 120.500 -0.219 0.000 2.670 4 R HA 0.378 4.718 4.340 0.000 0.000 0.289 4 R C -1.260 175.007 176.300 -0.054 0.000 0.965 4 R CA -1.057 55.013 56.100 -0.050 0.000 0.899 4 R CB 1.596 31.867 30.300 -0.048 0.000 1.173 4 R HN 0.582 nan 8.270 nan 0.000 0.456 5 K N 4.796 125.286 120.400 0.151 0.000 2.338 5 K HA 0.224 4.544 4.320 0.000 0.000 0.290 5 K C -0.416 176.123 176.600 -0.101 0.000 1.069 5 K CA 0.028 56.352 56.287 0.061 0.000 0.941 5 K CB 0.208 32.605 32.500 -0.172 0.000 1.023 5 K HN 0.606 nan 8.250 nan 0.000 0.477 6 M N 2.158 121.664 119.600 -0.157 0.000 2.664 6 M HA 0.686 5.166 4.480 0.000 0.000 0.314 6 M C -0.780 175.358 176.300 -0.270 0.000 1.200 6 M CA -1.007 54.183 55.300 -0.183 0.000 0.916 6 M CB 2.019 34.519 32.600 -0.166 0.000 1.717 6 M HN 0.419 nan 8.290 nan 0.000 0.470 7 A N 1.149 123.836 122.820 -0.221 0.000 2.281 7 A HA 0.821 5.142 4.320 0.000 0.000 0.329 7 A C -0.986 176.446 177.584 -0.254 0.000 1.122 7 A CA -0.646 51.236 52.037 -0.258 0.000 0.850 7 A CB 0.504 19.419 19.000 -0.143 0.000 1.207 7 A HN 0.729 nan 8.150 nan 0.000 0.495 8 F N 0.385 120.211 119.950 -0.207 0.000 2.450 8 F HA 0.369 4.897 4.527 0.001 0.000 0.339 8 F C -1.709 174.059 175.800 -0.054 0.000 1.146 8 F CA -1.338 56.540 58.000 -0.204 0.000 1.267 8 F CB 0.147 38.969 39.000 -0.295 0.000 1.178 8 F HN 0.280 nan 8.300 nan 0.000 0.585 9 P HA 0.010 nan 4.420 nan 0.000 0.264 9 P C 0.068 177.467 177.300 0.166 0.000 1.193 9 P CA 0.272 63.450 63.100 0.130 0.000 0.763 9 P CB 0.587 32.359 31.700 0.121 0.000 0.810 10 S N 1.172 116.966 115.700 0.155 0.000 2.575 10 S HA 0.058 4.528 4.470 0.000 0.000 0.215 10 S C 2.057 176.651 174.600 -0.010 0.000 0.966 10 S CA 0.345 58.627 58.200 0.136 0.000 0.911 10 S CB -0.761 62.552 63.200 0.189 0.000 0.780 10 S HN 0.483 nan 8.310 nan 0.000 0.514 11 G N 2.859 111.664 108.800 0.008 0.000 2.513 11 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 11 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 11 G C 1.461 176.328 174.900 -0.056 0.000 1.160 11 G CA 1.023 46.116 45.100 -0.011 0.000 0.767 11 G HN 0.566 nan 8.290 nan 0.000 0.571 12 K N -0.314 120.029 120.400 -0.094 0.000 2.211 12 K HA -0.009 4.311 4.320 0.000 0.000 0.204 12 K C 2.485 178.989 176.600 -0.160 0.000 1.047 12 K CA 1.030 57.244 56.287 -0.122 0.000 0.935 12 K CB -0.087 32.326 32.500 -0.146 0.000 0.728 12 K HN 0.305 nan 8.250 nan 0.000 0.452 13 V N 1.061 120.813 119.914 -0.270 0.000 2.599 13 V HA -0.118 4.003 4.120 0.000 0.000 0.245 13 V C 1.733 177.769 176.094 -0.097 0.000 1.046 13 V CA 1.257 63.408 62.300 -0.249 0.000 1.065 13 V CB -0.217 31.220 31.823 -0.644 0.000 0.703 13 V HN 0.268 nan 8.190 nan 0.000 0.464 14 E N 1.052 121.210 120.200 -0.071 0.000 2.118 14 E HA -0.184 4.167 4.350 0.000 0.000 0.195 14 E C 2.196 178.800 176.600 0.007 0.000 0.992 14 E CA 1.346 57.742 56.400 -0.007 0.000 0.804 14 E CB -0.421 29.286 29.700 0.011 0.000 0.741 14 E HN 0.628 nan 8.360 nan 0.000 0.458 15 G N -0.093 108.698 108.800 -0.015 0.000 2.625 15 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 15 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 15 G C 1.173 176.063 174.900 -0.016 0.000 1.132 15 G CA 0.433 45.525 45.100 -0.013 0.000 0.782 15 G HN 0.285 nan 8.290 nan 0.000 0.538 16 C N 0.438 119.735 119.300 -0.005 0.000 3.183 16 C HA 0.446 4.907 4.460 0.000 0.000 0.285 16 C C 0.540 175.584 174.990 0.091 0.000 1.313 16 C CA -0.833 58.191 59.018 0.010 0.000 1.711 16 C CB -0.662 27.046 27.740 -0.053 0.000 2.135 16 C HN 0.238 nan 8.230 nan 0.000 0.651 17 M N 2.331 121.977 119.600 0.076 0.000 2.180 17 M HA 0.483 4.964 4.480 0.000 0.000 0.358 17 M C -0.048 176.307 176.300 0.093 0.000 1.233 17 M CA 0.242 55.580 55.300 0.064 0.000 1.114 17 M CB 0.524 33.147 32.600 0.038 0.000 1.594 17 M HN 0.212 nan 8.290 nan 0.000 0.467 18 V N 1.111 121.054 119.914 0.049 0.000 3.167 18 V HA 0.654 4.774 4.120 0.000 0.000 0.310 18 V C -1.006 175.069 176.094 -0.031 0.000 1.207 18 V CA -1.049 61.255 62.300 0.006 0.000 1.059 18 V CB 2.119 33.907 31.823 -0.060 0.000 1.079 18 V HN 0.860 nan 8.190 nan 0.000 0.446 19 Q N 0.497 120.268 119.800 -0.047 0.000 2.282 19 Q HA 0.739 5.079 4.340 0.000 0.000 0.260 19 Q C -1.785 174.176 176.000 -0.064 0.000 0.964 19 Q CA -0.638 55.140 55.803 -0.041 0.000 0.880 19 Q CB 2.097 30.825 28.738 -0.018 0.000 1.286 19 Q HN 0.789 nan 8.270 nan 0.000 0.445 20 V N 3.489 123.368 119.914 -0.058 0.000 2.444 20 V HA 0.452 4.572 4.120 0.000 0.000 0.294 20 V C -0.544 175.544 176.094 -0.012 0.000 1.022 20 V CA -0.514 61.755 62.300 -0.051 0.000 0.850 20 V CB 1.904 33.675 31.823 -0.087 0.000 0.992 20 V HN 0.852 nan 8.190 nan 0.000 0.426 21 T N 3.467 118.030 114.554 0.015 0.000 2.841 21 T HA 0.440 4.790 4.350 0.000 0.000 0.283 21 T C -0.880 173.839 174.700 0.032 0.000 1.000 21 T CA -0.373 61.738 62.100 0.018 0.000 0.977 21 T CB 1.455 70.323 68.868 0.001 0.000 0.979 21 T HN 0.749 nan 8.240 nan 0.000 0.446 22 C N 3.698 123.003 119.300 0.008 0.000 2.547 22 C HA 0.716 5.176 4.460 0.000 0.000 0.327 22 C C 1.227 176.175 174.990 -0.069 0.000 1.076 22 C CA 0.792 59.771 59.018 -0.065 0.000 1.390 22 C CB -1.189 26.535 27.740 -0.027 0.000 1.918 22 C HN 1.274 nan 8.230 nan 0.000 0.438 23 G N 4.781 113.528 108.800 -0.088 0.000 2.565 23 G HA2 -0.321 3.639 3.960 0.000 0.000 0.295 23 G HA3 -0.321 3.639 3.960 0.000 0.000 0.295 23 G C 1.045 175.928 174.900 -0.029 0.000 1.165 23 G CA 0.938 46.002 45.100 -0.061 0.000 0.977 23 G HN 1.244 nan 8.290 nan 0.000 0.546 24 T N 0.946 115.491 114.554 -0.014 0.000 3.086 24 T HA 0.399 4.749 4.350 0.000 0.000 0.250 24 T C 0.918 175.627 174.700 0.015 0.000 1.074 24 T CA 1.684 63.785 62.100 0.001 0.000 0.988 24 T CB -0.344 68.527 68.868 0.005 0.000 0.988 24 T HN 0.638 nan 8.240 nan 0.000 0.530 25 T N 2.423 116.987 114.554 0.017 0.000 2.743 25 T HA 0.475 4.825 4.350 0.000 0.000 0.293 25 T C -0.472 174.243 174.700 0.025 0.000 0.945 25 T CA -0.179 61.942 62.100 0.034 0.000 1.030 25 T CB 1.295 70.194 68.868 0.050 0.000 0.912 25 T HN 0.071 nan 8.240 nan 0.000 0.483 26 T N 4.938 119.510 114.554 0.030 0.000 2.848 26 T HA 0.694 5.045 4.350 0.000 0.000 0.285 26 T C -0.720 173.989 174.700 0.015 0.000 0.995 26 T CA -0.714 61.398 62.100 0.020 0.000 0.970 26 T CB 0.935 69.820 68.868 0.028 0.000 0.976 26 T HN 0.485 nan 8.240 nan 0.000 0.441 27 L N 0.838 122.049 121.223 -0.021 0.000 2.656 27 L HA 0.745 5.085 4.340 0.000 0.000 0.252 27 L C -0.882 175.946 176.870 -0.071 0.000 1.129 27 L CA -1.143 53.666 54.840 -0.051 0.000 0.962 27 L CB 0.643 42.633 42.059 -0.115 0.000 1.565 27 L HN 0.306 nan 8.230 nan 0.000 0.389 28 N N -0.447 118.190 118.700 -0.104 0.000 2.492 28 N HA 0.722 5.462 4.740 0.000 0.000 0.289 28 N C -0.622 174.814 175.510 -0.124 0.000 1.133 28 N CA 0.022 53.013 53.050 -0.097 0.000 0.961 28 N CB 1.905 40.334 38.487 -0.097 0.000 1.186 28 N HN 1.003 nan 8.380 nan 0.000 0.493 29 G N -0.008 108.735 108.800 -0.095 0.000 2.563 29 G HA2 0.515 4.475 3.960 0.000 0.000 0.302 29 G HA3 0.515 4.475 3.960 0.000 0.000 0.302 29 G C -1.537 173.332 174.900 -0.050 0.000 1.301 29 G CA -0.437 44.604 45.100 -0.098 0.000 0.965 29 G HN 0.372 nan 8.290 nan 0.000 0.480 30 L N 1.266 122.467 121.223 -0.037 0.000 2.280 30 L HA 0.692 5.033 4.340 0.000 0.000 0.287 30 L C -1.257 175.689 176.870 0.127 0.000 1.023 30 L CA -1.060 53.755 54.840 -0.042 0.000 0.819 30 L CB 1.021 42.932 42.059 -0.245 0.000 1.212 30 L HN 0.561 nan 8.230 nan 0.000 0.420 31 W N 8.033 129.273 121.300 -0.100 0.000 2.283 31 W HA 0.595 5.255 4.660 0.000 0.000 0.317 31 W C -1.865 174.605 176.519 -0.083 0.000 1.042 31 W CA -1.331 55.971 57.345 -0.073 0.000 1.348 31 W CB 0.609 30.028 29.460 -0.069 0.000 1.216 31 W HN 0.375 nan 8.180 nan 0.000 0.404 32 L N 8.179 129.436 121.223 0.056 0.000 2.376 32 L HA 0.277 4.618 4.340 0.000 0.000 0.275 32 L C 0.456 177.304 176.870 -0.038 0.000 0.987 32 L CA -0.807 53.937 54.840 -0.160 0.000 0.828 32 L CB 1.659 43.518 42.059 -0.333 0.000 1.249 32 L HN 0.439 nan 8.230 nan 0.000 0.409 33 D N 1.807 122.123 120.400 -0.140 0.000 3.452 33 D HA -0.268 4.373 4.640 0.000 0.000 0.164 33 D C 0.310 176.654 176.300 0.073 0.000 1.074 33 D CA 2.094 56.072 54.000 -0.037 0.000 1.069 33 D CB -0.173 40.666 40.800 0.064 0.000 0.527 33 D HN 0.940 nan 8.370 nan 0.000 0.558 34 D N 0.494 120.975 120.400 0.136 0.000 2.491 34 D HA 0.169 4.809 4.640 0.000 0.000 0.228 34 D C -0.350 176.033 176.300 0.139 0.000 1.183 34 D CA 0.069 54.194 54.000 0.208 0.000 0.827 34 D CB -0.146 40.728 40.800 0.123 0.000 0.989 34 D HN 0.101 nan 8.370 nan 0.000 0.494 35 T N -0.451 114.184 114.554 0.134 0.000 2.876 35 T HA 0.477 4.827 4.350 0.000 0.000 0.289 35 T C -0.582 174.064 174.700 -0.090 0.000 1.014 35 T CA -0.640 61.405 62.100 -0.092 0.000 0.986 35 T CB 2.474 71.175 68.868 -0.278 0.000 1.021 35 T HN -0.129 nan 8.240 nan 0.000 0.458 36 V N 3.677 123.429 119.914 -0.270 0.000 2.409 36 V HA 0.433 4.554 4.120 0.000 0.000 0.291 36 V C -1.239 174.641 176.094 -0.358 0.000 1.020 36 V CA -0.905 61.277 62.300 -0.198 0.000 0.848 36 V CB 0.692 32.381 31.823 -0.223 0.000 0.990 36 V HN 0.820 nan 8.190 nan 0.000 0.430 37 Y N 3.906 124.128 120.300 -0.129 0.000 2.342 37 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 37 Y C 0.526 176.291 175.900 -0.225 0.000 1.067 37 Y CA -0.537 57.456 58.100 -0.179 0.000 1.128 37 Y CB 1.690 40.029 38.460 -0.202 0.000 1.200 37 Y HN 0.866 nan 8.280 nan 0.000 0.464 38 C N 1.545 120.773 119.300 -0.119 0.000 3.311 38 C HA 0.642 5.102 4.460 0.000 0.000 0.325 38 C C -3.109 171.715 174.990 -0.278 0.000 1.352 38 C CA -2.770 56.117 59.018 -0.217 0.000 1.308 38 C CB 1.670 29.275 27.740 -0.225 0.000 1.619 38 C HN 0.508 nan 8.230 nan 0.000 0.469 39 P HA 0.229 nan 4.420 nan 0.000 0.268 39 P C 0.751 177.839 177.300 -0.354 0.000 1.204 39 P CA 0.086 62.871 63.100 -0.525 0.000 0.768 39 P CB 0.481 31.611 31.700 -0.950 0.000 0.842 40 R N 4.251 124.628 120.500 -0.204 0.000 2.193 40 R HA -0.161 4.179 4.340 0.000 0.000 0.229 40 R C 1.547 177.834 176.300 -0.022 0.000 1.110 40 R CA 1.305 57.306 56.100 -0.165 0.000 0.988 40 R CB -0.979 29.148 30.300 -0.289 0.000 0.871 40 R HN 0.614 nan 8.270 nan 0.000 0.458 41 H N 0.391 119.486 119.070 0.041 0.000 2.566 41 H HA 0.037 4.593 4.556 0.000 0.000 0.277 41 H C 1.369 176.793 175.328 0.161 0.000 1.046 41 H CA 0.646 56.859 56.048 0.276 0.000 1.172 41 H CB 0.063 29.993 29.762 0.280 0.000 1.319 41 H HN 0.172 nan 8.280 nan 0.000 0.621 42 V N 2.050 121.928 119.914 -0.059 0.000 3.141 42 V HA -0.104 4.016 4.120 0.000 0.000 0.265 42 V C 1.993 178.153 176.094 0.111 0.000 1.126 42 V CA 0.915 63.205 62.300 -0.016 0.000 1.141 42 V CB -0.606 31.185 31.823 -0.053 0.000 0.743 42 V HN 0.623 nan 8.190 nan 0.000 0.492 43 I N -2.702 117.976 120.570 0.179 0.000 3.806 43 I HA 0.264 4.434 4.170 0.000 0.000 0.321 43 I C 0.654 176.842 176.117 0.118 0.000 1.315 43 I CA -0.340 61.050 61.300 0.150 0.000 1.148 43 I CB -0.846 37.276 38.000 0.204 0.000 1.028 43 I HN 0.140 nan 8.210 nan 0.000 0.415 44 C N 0.256 119.645 119.300 0.147 0.000 2.547 44 C HA 0.780 5.240 4.460 0.000 0.000 0.411 44 C C 0.749 175.782 174.990 0.072 0.000 1.424 44 C CA 0.029 59.109 59.018 0.103 0.000 1.848 44 C CB 1.816 29.647 27.740 0.151 0.000 2.062 44 C HN 0.521 nan 8.230 nan 0.000 0.504 45 T N -0.797 113.784 114.554 0.045 0.000 2.778 45 T HA 0.504 4.855 4.350 0.000 0.000 0.293 45 T C 0.868 175.584 174.700 0.028 0.000 1.144 45 T CA 0.200 62.319 62.100 0.032 0.000 1.010 45 T CB 1.119 69.993 68.868 0.010 0.000 1.325 45 T HN 0.777 nan 8.240 nan 0.000 0.515 46 A N 0.659 123.492 122.820 0.022 0.000 1.873 46 A HA -0.148 4.172 4.320 0.000 0.000 0.218 46 A C 1.976 179.562 177.584 0.003 0.000 1.193 46 A CA 1.767 53.813 52.037 0.016 0.000 0.629 46 A CB -0.633 18.375 19.000 0.014 0.000 0.826 46 A HN 0.770 nan 8.150 nan 0.000 0.447 47 E N -0.114 120.085 120.200 -0.003 0.000 2.208 47 E HA -0.135 4.215 4.350 0.000 0.000 0.193 47 E C 1.218 177.803 176.600 -0.025 0.000 0.988 47 E CA 1.012 57.404 56.400 -0.013 0.000 0.828 47 E CB -0.387 29.305 29.700 -0.013 0.000 0.763 47 E HN 0.547 nan 8.360 nan 0.000 0.478 48 D N -0.046 120.339 120.400 -0.025 0.000 2.310 48 D HA -0.095 4.546 4.640 0.000 0.000 0.212 48 D C 1.586 177.843 176.300 -0.071 0.000 0.965 48 D CA 0.571 54.540 54.000 -0.051 0.000 0.879 48 D CB 0.063 40.841 40.800 -0.036 0.000 0.921 48 D HN 0.121 nan 8.370 nan 0.000 0.510 49 M N -0.447 119.132 119.600 -0.036 0.000 2.388 49 M HA 0.031 4.511 4.480 0.000 0.000 0.265 49 M C 1.298 177.575 176.300 -0.038 0.000 1.088 49 M CA 0.489 55.770 55.300 -0.032 0.000 1.134 49 M CB -0.450 32.136 32.600 -0.024 0.000 1.384 49 M HN 0.004 nan 8.290 nan 0.000 0.447 50 L N 1.462 122.664 121.223 -0.036 0.000 2.622 50 L HA -0.078 4.263 4.340 0.000 0.000 0.233 50 L C -0.212 176.635 176.870 -0.037 0.000 1.156 50 L CA 0.741 55.563 54.840 -0.029 0.000 0.866 50 L CB -1.316 40.730 42.059 -0.022 0.000 0.980 50 L HN 0.509 nan 8.230 nan 0.000 0.448 51 N N -3.618 115.047 118.700 -0.059 0.000 3.596 51 N HA 0.030 4.770 4.740 0.000 0.000 0.135 51 N C -2.880 172.561 175.510 -0.114 0.000 0.982 51 N CA -0.689 52.322 53.050 -0.065 0.000 2.806 51 N CB -1.256 37.203 38.487 -0.048 0.000 1.378 51 N HN -0.097 nan 8.380 nan 0.000 0.776 52 P HA 0.170 nan 4.420 nan 0.000 0.269 52 P C -0.656 176.461 177.300 -0.305 0.000 1.209 52 P CA 0.038 62.910 63.100 -0.380 0.000 0.776 52 P CB 0.800 31.996 31.700 -0.839 0.000 0.876 53 N N 1.508 120.041 118.700 -0.278 0.000 2.813 53 N HA 0.074 4.814 4.740 0.000 0.000 0.282 53 N C 0.723 176.190 175.510 -0.070 0.000 1.748 53 N CA -0.417 52.568 53.050 -0.109 0.000 0.860 53 N CB -0.063 38.391 38.487 -0.055 0.000 1.204 53 N HN 0.247 nan 8.380 nan 0.000 0.490 54 Y N 0.538 120.865 120.300 0.045 0.000 2.173 54 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 54 Y C 2.340 178.271 175.900 0.052 0.000 1.192 54 Y CA 1.767 59.902 58.100 0.058 0.000 1.176 54 Y CB 0.117 38.619 38.460 0.070 0.000 0.969 54 Y HN 0.484 nan 8.280 nan 0.000 0.519 55 E N 0.440 120.753 120.200 0.189 0.000 2.033 55 E HA -0.317 4.033 4.350 0.000 0.000 0.199 55 E C 1.833 178.484 176.600 0.085 0.000 1.011 55 E CA 1.819 58.288 56.400 0.116 0.000 0.815 55 E CB -0.223 29.526 29.700 0.082 0.000 0.755 55 E HN 0.512 nan 8.360 nan 0.000 0.451 56 D N -0.223 120.211 120.400 0.056 0.000 2.097 56 D HA -0.135 4.505 4.640 0.000 0.000 0.197 56 D C 2.221 178.543 176.300 0.038 0.000 0.984 56 D CA 1.040 55.060 54.000 0.034 0.000 0.826 56 D CB -0.158 40.648 40.800 0.010 0.000 0.973 56 D HN 0.223 nan 8.370 nan 0.000 0.460 57 L N -0.177 121.068 121.223 0.037 0.000 2.079 57 L HA -0.139 4.202 4.340 0.000 0.000 0.210 57 L C 2.410 179.325 176.870 0.075 0.000 1.081 57 L CA 0.509 55.371 54.840 0.037 0.000 0.752 57 L CB -0.437 41.636 42.059 0.022 0.000 0.896 57 L HN 0.222 nan 8.230 nan 0.000 0.433 58 L N -0.022 121.279 121.223 0.131 0.000 2.141 58 L HA -0.165 4.175 4.340 0.000 0.000 0.209 58 L C 2.260 179.222 176.870 0.153 0.000 1.094 58 L CA 1.571 56.518 54.840 0.177 0.000 0.763 58 L CB -0.319 41.866 42.059 0.209 0.000 0.908 58 L HN 0.112 nan 8.230 nan 0.000 0.437 59 I N -0.702 119.929 120.570 0.101 0.000 2.286 59 I HA -0.292 3.878 4.170 0.000 0.000 0.248 59 I C 2.084 178.232 176.117 0.052 0.000 1.115 59 I CA 1.096 62.443 61.300 0.078 0.000 1.392 59 I CB -0.311 37.718 38.000 0.049 0.000 1.065 59 I HN 0.232 nan 8.210 nan 0.000 0.418 60 R N 0.697 121.211 120.500 0.023 0.000 2.323 60 R HA 0.037 4.377 4.340 0.000 0.000 0.198 60 R C 0.085 176.344 176.300 -0.068 0.000 0.988 60 R CA 0.424 56.514 56.100 -0.017 0.000 1.041 60 R CB -0.038 30.247 30.300 -0.025 0.000 0.926 60 R HN 0.174 nan 8.270 nan 0.000 0.476 61 K N 0.940 121.303 120.400 -0.062 0.000 2.156 61 K HA 0.325 4.645 4.320 0.000 0.000 0.250 61 K C 0.065 176.556 176.600 -0.182 0.000 0.955 61 K CA -0.344 55.813 56.287 -0.217 0.000 0.855 61 K CB 2.060 34.396 32.500 -0.272 0.000 1.101 61 K HN -0.012 nan 8.250 nan 0.000 0.434 62 S N -0.033 115.419 115.700 -0.412 0.000 2.740 62 S HA 0.348 4.818 4.470 0.000 0.000 0.300 62 S C 0.688 175.017 174.600 -0.451 0.000 1.147 62 S CA -0.799 57.219 58.200 -0.302 0.000 0.871 62 S CB 0.990 64.019 63.200 -0.286 0.000 1.173 62 S HN 0.438 nan 8.310 nan 0.000 0.510 63 N N 1.972 120.583 118.700 -0.149 0.000 2.061 63 N HA -0.178 4.562 4.740 0.000 0.000 0.193 63 N C 1.631 177.122 175.510 -0.032 0.000 1.030 63 N CA 2.091 55.141 53.050 0.001 0.000 0.856 63 N CB -0.999 37.564 38.487 0.127 0.000 1.023 63 N HN 0.889 nan 8.380 nan 0.000 0.424 64 H N -0.792 118.249 119.070 -0.048 0.000 2.567 64 H HA 0.233 4.789 4.556 0.000 0.000 0.276 64 H C 1.087 176.326 175.328 -0.148 0.000 1.016 64 H CA 0.580 56.586 56.048 -0.069 0.000 1.186 64 H CB -0.263 29.465 29.762 -0.057 0.000 1.351 64 H HN 0.022 nan 8.280 nan 0.000 0.605 65 S N 0.229 115.605 115.700 -0.540 0.000 2.453 65 S HA 0.044 4.514 4.470 0.000 0.000 0.231 65 S C 0.041 174.270 174.600 -0.619 0.000 1.005 65 S CA 0.229 58.051 58.200 -0.629 0.000 0.949 65 S CB -0.161 62.488 63.200 -0.918 0.000 0.774 65 S HN 0.206 nan 8.310 nan 0.000 0.510 66 F N 1.912 121.754 119.950 -0.181 0.000 2.404 66 F HA 0.447 4.974 4.527 -0.000 0.000 0.354 66 F C -0.323 175.410 175.800 -0.111 0.000 1.122 66 F CA -1.149 56.763 58.000 -0.148 0.000 1.080 66 F CB 0.797 39.691 39.000 -0.178 0.000 1.131 66 F HN -0.126 nan 8.300 nan 0.000 0.471 67 L N 5.215 126.480 121.223 0.071 0.000 2.276 67 L HA 0.474 4.815 4.340 0.000 0.000 0.286 67 L C -0.376 176.483 176.870 -0.019 0.000 1.024 67 L CA -0.714 54.131 54.840 0.009 0.000 0.826 67 L CB 0.954 43.007 42.059 -0.010 0.000 1.211 67 L HN 0.272 nan 8.230 nan 0.000 0.422 68 V N 3.869 123.742 119.914 -0.068 0.000 2.398 68 V HA 0.454 4.574 4.120 0.000 0.000 0.286 68 V C 0.090 176.091 176.094 -0.155 0.000 1.026 68 V CA -0.630 61.588 62.300 -0.136 0.000 0.868 68 V CB 1.851 33.539 31.823 -0.224 0.000 0.982 68 V HN 0.807 nan 8.190 nan 0.000 0.443 69 Q N 3.482 123.202 119.800 -0.133 0.000 2.330 69 Q HA 0.746 5.087 4.340 0.000 0.000 0.269 69 Q C -0.796 175.136 176.000 -0.114 0.000 1.022 69 Q CA -0.634 55.102 55.803 -0.111 0.000 0.796 69 Q CB 1.873 30.578 28.738 -0.056 0.000 1.271 69 Q HN 0.881 nan 8.270 nan 0.000 0.450 70 A N 3.655 126.400 122.820 -0.125 0.000 2.293 70 A HA 0.740 5.060 4.320 0.000 0.000 0.312 70 A C 0.588 178.184 177.584 0.020 0.000 1.309 70 A CA 0.313 52.320 52.037 -0.049 0.000 0.839 70 A CB 0.404 19.336 19.000 -0.114 0.000 1.155 70 A HN 1.162 nan 8.150 nan 0.000 0.501 71 G N 2.538 111.362 108.800 0.040 0.000 2.561 71 G HA2 -0.315 3.645 3.960 0.000 0.000 0.289 71 G HA3 -0.315 3.645 3.960 0.000 0.000 0.289 71 G C 0.456 175.369 174.900 0.022 0.000 1.169 71 G CA 0.423 45.549 45.100 0.043 0.000 0.980 71 G HN 0.805 nan 8.290 nan 0.000 0.550 72 N N 0.692 119.405 118.700 0.023 0.000 2.251 72 N HA 0.299 5.039 4.740 0.000 0.000 0.217 72 N C -0.039 175.473 175.510 0.003 0.000 1.124 72 N CA 0.584 53.641 53.050 0.012 0.000 0.843 72 N CB 1.214 39.711 38.487 0.017 0.000 1.024 72 N HN 0.408 nan 8.380 nan 0.000 0.501 73 V N 1.251 121.163 119.914 -0.004 0.000 2.581 73 V HA 0.243 4.364 4.120 0.000 0.000 0.303 73 V C 0.056 176.115 176.094 -0.057 0.000 1.041 73 V CA -0.893 61.396 62.300 -0.019 0.000 0.907 73 V CB 2.503 34.325 31.823 -0.001 0.000 0.994 73 V HN -0.010 nan 8.190 nan 0.000 0.442 74 Q N 3.087 122.853 119.800 -0.057 0.000 2.274 74 Q HA 0.446 4.786 4.340 0.000 0.000 0.256 74 Q C -1.085 174.848 176.000 -0.112 0.000 0.927 74 Q CA -0.650 55.105 55.803 -0.079 0.000 0.939 74 Q CB 1.793 30.501 28.738 -0.050 0.000 1.201 74 Q HN 0.438 nan 8.270 nan 0.000 0.426 75 L N 3.006 124.122 121.223 -0.178 0.000 2.255 75 L HA 0.288 4.628 4.340 0.000 0.000 0.289 75 L C 0.536 177.314 176.870 -0.153 0.000 1.046 75 L CA 0.020 54.721 54.840 -0.232 0.000 0.816 75 L CB 0.843 42.628 42.059 -0.457 0.000 1.197 75 L HN 0.391 nan 8.230 nan 0.000 0.427 76 R N 3.222 123.665 120.500 -0.095 0.000 2.421 76 R HA 0.283 4.623 4.340 0.000 0.000 0.305 76 R C -0.987 175.283 176.300 -0.050 0.000 1.039 76 R CA -0.357 55.713 56.100 -0.051 0.000 1.003 76 R CB 0.412 30.698 30.300 -0.024 0.000 0.959 76 R HN 0.407 nan 8.270 nan 0.000 0.427 77 V N 8.087 127.985 119.914 -0.027 0.000 2.488 77 V HA 0.095 4.215 4.120 0.000 0.000 0.277 77 V C 1.225 177.334 176.094 0.025 0.000 1.046 77 V CA -0.131 62.159 62.300 -0.017 0.000 0.986 77 V CB 1.007 32.837 31.823 0.013 0.000 0.989 77 V HN 0.847 nan 8.190 nan 0.000 0.475 78 I N 1.411 121.993 120.570 0.020 0.000 4.081 78 I HA 0.732 4.903 4.170 0.000 0.000 0.333 78 I C 0.594 176.746 176.117 0.059 0.000 1.413 78 I CA -0.039 61.286 61.300 0.042 0.000 1.110 78 I CB 0.675 38.690 38.000 0.024 0.000 1.082 78 I HN 0.633 nan 8.210 nan 0.000 0.402 79 G N 1.545 110.387 108.800 0.071 0.000 2.579 79 G HA2 0.537 4.497 3.960 0.000 0.000 0.292 79 G HA3 0.537 4.497 3.960 0.000 0.000 0.292 79 G C -1.785 173.181 174.900 0.110 0.000 1.484 79 G CA -0.441 44.708 45.100 0.081 0.000 0.813 79 G HN 0.492 nan 8.290 nan 0.000 0.515 80 H N -1.663 117.366 119.070 -0.069 0.000 3.094 80 H HA 0.830 5.387 4.556 0.000 0.000 0.346 80 H C -0.840 174.437 175.328 -0.086 0.000 1.238 80 H CA -0.399 55.569 56.048 -0.133 0.000 1.209 80 H CB 1.443 31.111 29.762 -0.156 0.000 1.911 80 H HN 1.365 nan 8.280 nan 0.000 0.540 81 S N 2.502 118.122 115.700 -0.134 0.000 2.615 81 S HA 0.538 5.008 4.470 0.000 0.000 0.269 81 S C -0.895 173.661 174.600 -0.073 0.000 1.161 81 S CA -1.100 57.021 58.200 -0.133 0.000 0.817 81 S CB 2.516 65.644 63.200 -0.120 0.000 1.131 81 S HN 0.828 nan 8.310 nan 0.000 0.467 82 M N 1.689 121.262 119.600 -0.045 0.000 2.311 82 M HA 0.513 4.994 4.480 0.000 0.000 0.325 82 M C -1.354 174.928 176.300 -0.030 0.000 1.061 82 M CA -0.255 55.025 55.300 -0.034 0.000 0.957 82 M CB 1.834 34.432 32.600 -0.003 0.000 1.646 82 M HN 0.886 nan 8.290 nan 0.000 0.434 83 Q N 5.074 124.855 119.800 -0.032 0.000 2.394 83 Q HA 0.310 4.650 4.340 0.000 0.000 0.261 83 Q C -0.569 175.409 176.000 -0.036 0.000 1.023 83 Q CA -0.397 55.396 55.803 -0.017 0.000 0.720 83 Q CB 0.723 29.471 28.738 0.015 0.000 1.241 83 Q HN 1.085 nan 8.270 nan 0.000 0.483 84 N N 1.340 120.019 118.700 -0.035 0.000 1.293 84 N HA -0.274 4.466 4.740 0.000 0.000 0.140 84 N C -0.005 175.460 175.510 -0.075 0.000 0.753 84 N CA 1.796 54.819 53.050 -0.046 0.000 0.979 84 N CB -1.227 37.225 38.487 -0.059 0.000 1.228 84 N HN 0.699 nan 8.380 nan 0.000 0.509 85 C N 1.086 120.329 119.300 -0.094 0.000 2.480 85 C HA 0.463 4.924 4.460 0.000 0.000 0.317 85 C C 0.414 175.365 174.990 -0.065 0.000 1.300 85 C CA -0.286 58.666 59.018 -0.109 0.000 1.706 85 C CB -1.669 26.011 27.740 -0.100 0.000 1.840 85 C HN 0.213 nan 8.230 nan 0.000 0.596 86 L N 0.299 121.472 121.223 -0.083 0.000 2.323 86 L HA 0.641 4.981 4.340 0.000 0.000 0.265 86 L C -0.427 176.386 176.870 -0.095 0.000 1.012 86 L CA -0.504 54.291 54.840 -0.075 0.000 0.820 86 L CB 1.071 43.103 42.059 -0.045 0.000 1.334 86 L HN -0.083 nan 8.230 nan 0.000 0.427 87 L N 2.197 123.343 121.223 -0.128 0.000 2.329 87 L HA 0.534 4.874 4.340 0.000 0.000 0.279 87 L C -0.579 176.165 176.870 -0.209 0.000 1.014 87 L CA -0.408 54.330 54.840 -0.171 0.000 0.814 87 L CB 1.550 43.464 42.059 -0.242 0.000 1.257 87 L HN 0.609 nan 8.230 nan 0.000 0.424 88 R N 5.482 125.848 120.500 -0.223 0.000 2.337 88 R HA 0.575 4.915 4.340 0.000 0.000 0.319 88 R C -1.080 175.038 176.300 -0.303 0.000 0.954 88 R CA -0.592 55.319 56.100 -0.315 0.000 0.840 88 R CB 1.463 31.619 30.300 -0.240 0.000 1.164 88 R HN 0.483 nan 8.270 nan 0.000 0.472 89 L N 3.059 124.066 121.223 -0.359 0.000 2.282 89 L HA 0.446 4.786 4.340 0.000 0.000 0.288 89 L C 0.133 176.869 176.870 -0.223 0.000 1.033 89 L CA -0.672 53.990 54.840 -0.298 0.000 0.807 89 L CB 1.483 43.318 42.059 -0.373 0.000 1.209 89 L HN 0.367 nan 8.230 nan 0.000 0.423 90 K N 3.574 123.892 120.400 -0.137 0.000 2.227 90 K HA 0.552 4.873 4.320 0.000 0.000 0.280 90 K C -0.674 175.885 176.600 -0.068 0.000 1.041 90 K CA -0.550 55.686 56.287 -0.086 0.000 0.905 90 K CB 1.313 33.785 32.500 -0.048 0.000 1.068 90 K HN 0.491 nan 8.250 nan 0.000 0.470 91 V N 0.662 120.545 119.914 -0.053 0.000 3.019 91 V HA 0.315 4.435 4.120 0.000 0.000 0.317 91 V C 0.480 176.577 176.094 0.005 0.000 1.094 91 V CA -0.662 61.601 62.300 -0.062 0.000 1.000 91 V CB 1.662 33.383 31.823 -0.170 0.000 1.060 91 V HN 0.914 nan 8.190 nan 0.000 0.443 92 D N -0.210 120.191 120.400 0.000 0.000 2.363 92 D HA 0.043 4.683 4.640 0.000 0.000 0.226 92 D C 0.493 176.836 176.300 0.071 0.000 1.020 92 D CA 0.361 54.380 54.000 0.030 0.000 0.892 92 D CB -0.103 40.707 40.800 0.016 0.000 0.900 92 D HN 0.625 nan 8.370 nan 0.000 0.531 93 T N -0.161 114.468 114.554 0.124 0.000 2.841 93 T HA 0.340 4.690 4.350 0.000 0.000 0.285 93 T C -0.841 174.098 174.700 0.397 0.000 0.991 93 T CA -0.763 61.474 62.100 0.228 0.000 0.966 93 T CB 1.824 70.850 68.868 0.263 0.000 0.962 93 T HN -0.013 nan 8.240 nan 0.000 0.438 94 S N 3.064 118.906 115.700 0.237 0.000 2.499 94 S HA 0.185 4.656 4.470 0.000 0.000 0.275 94 S C 0.385 174.947 174.600 -0.064 0.000 1.257 94 S CA -0.696 57.584 58.200 0.134 0.000 1.050 94 S CB 0.015 63.239 63.200 0.040 0.000 0.937 94 S HN 0.627 nan 8.310 nan 0.000 0.490 95 N N 5.548 123.894 118.700 -0.590 0.000 2.417 95 N HA 0.107 4.847 4.740 0.000 0.000 0.272 95 N C -1.850 173.308 175.510 -0.585 0.000 1.304 95 N CA -1.517 50.735 53.050 -1.329 0.000 0.906 95 N CB 0.978 38.259 38.487 -2.010 0.000 1.135 95 N HN 0.386 nan 8.380 nan 0.000 0.483 96 P HA -0.081 nan 4.420 nan 0.000 0.225 96 P C 0.086 177.277 177.300 -0.182 0.000 1.148 96 P CA 1.346 64.333 63.100 -0.188 0.000 0.779 96 P CB 0.255 31.897 31.700 -0.097 0.000 0.780 97 K N -1.422 118.822 120.400 -0.259 0.000 2.410 97 K HA 0.134 4.454 4.320 0.000 0.000 0.200 97 K C 0.068 176.562 176.600 -0.176 0.000 1.023 97 K CA 0.052 56.231 56.287 -0.179 0.000 1.149 97 K CB -0.112 32.298 32.500 -0.150 0.000 0.859 97 K HN 0.053 nan 8.250 nan 0.000 0.514 98 T N 4.635 119.057 114.554 -0.221 0.000 2.831 98 T HA 0.037 4.387 4.350 0.000 0.000 0.291 98 T C -1.775 172.909 174.700 -0.027 0.000 0.981 98 T CA -0.689 61.323 62.100 -0.146 0.000 1.174 98 T CB 0.385 69.174 68.868 -0.132 0.000 0.929 98 T HN 0.192 nan 8.240 nan 0.000 0.532 99 P HA 0.340 nan 4.420 nan 0.000 0.284 99 P C -0.507 176.890 177.300 0.162 0.000 1.287 99 P CA -0.972 62.165 63.100 0.062 0.000 0.824 99 P CB 1.051 32.766 31.700 0.024 0.000 1.180 100 K N 0.582 121.041 120.400 0.098 0.000 2.350 100 K HA 0.185 4.505 4.320 0.000 0.000 0.279 100 K C -0.738 175.944 176.600 0.136 0.000 1.027 100 K CA -0.017 56.312 56.287 0.069 0.000 0.969 100 K CB -0.101 32.410 32.500 0.019 0.000 0.954 100 K HN 0.565 nan 8.250 nan 0.000 0.474 101 Y N 0.419 120.705 120.300 -0.022 0.000 2.705 101 Y HA 0.526 5.076 4.550 0.000 0.000 0.332 101 Y C -1.837 174.043 175.900 -0.034 0.000 1.221 101 Y CA -1.295 56.800 58.100 -0.008 0.000 1.059 101 Y CB 1.076 39.623 38.460 0.145 0.000 1.298 101 Y HN 0.598 nan 8.280 nan 0.000 0.459 102 K N 0.736 121.195 120.400 0.099 0.000 2.575 102 K HA 0.559 4.880 4.320 0.000 0.000 0.279 102 K C -2.277 174.559 176.600 0.393 0.000 0.969 102 K CA -0.800 55.480 56.287 -0.012 0.000 0.868 102 K CB 2.178 34.668 32.500 -0.016 0.000 1.457 102 K HN 0.708 nan 8.250 nan 0.000 0.426 103 F N 1.494 121.543 119.950 0.165 0.000 2.436 103 F HA 0.558 5.085 4.527 0.000 0.000 0.340 103 F C -0.340 175.513 175.800 0.088 0.000 1.113 103 F CA -1.253 56.835 58.000 0.145 0.000 1.022 103 F CB 2.214 41.255 39.000 0.069 0.000 1.128 103 F HN 0.087 nan 8.300 nan 0.000 0.466 104 V N 3.460 123.540 119.914 0.277 0.000 2.925 104 V HA 0.441 4.561 4.120 0.000 0.000 0.311 104 V C -0.624 175.569 176.094 0.165 0.000 1.104 104 V CA -1.057 61.352 62.300 0.181 0.000 0.954 104 V CB 2.407 34.323 31.823 0.155 0.000 1.022 104 V HN 0.680 nan 8.190 nan 0.000 0.427 105 R N 2.452 123.046 120.500 0.158 0.000 2.215 105 R HA 0.543 4.883 4.340 0.000 0.000 0.336 105 R C -0.727 175.736 176.300 0.273 0.000 0.996 105 R CA -0.594 55.637 56.100 0.218 0.000 0.847 105 R CB 0.950 31.321 30.300 0.118 0.000 1.127 105 R HN 0.661 nan 8.270 nan 0.000 0.465 106 I N 2.544 123.315 120.570 0.336 0.000 2.882 106 I HA -0.012 4.159 4.170 0.000 0.000 0.286 106 I C 0.016 176.281 176.117 0.248 0.000 1.139 106 I CA 0.495 61.927 61.300 0.219 0.000 1.379 106 I CB 1.013 39.076 38.000 0.105 0.000 1.410 106 I HN 0.563 nan 8.210 nan 0.000 0.594 107 Q N 5.590 125.503 119.800 0.188 0.000 2.248 107 Q HA 0.466 4.807 4.340 0.000 0.000 0.263 107 Q C -2.305 173.789 176.000 0.155 0.000 1.007 107 Q CA -2.094 53.823 55.803 0.191 0.000 0.877 107 Q CB 0.744 29.582 28.738 0.167 0.000 1.315 107 Q HN 0.330 nan 8.270 nan 0.000 0.454 108 P HA 0.024 nan 4.420 nan 0.000 0.264 108 P C 0.589 177.923 177.300 0.057 0.000 1.183 108 P CA 1.308 64.461 63.100 0.089 0.000 0.763 108 P CB 0.356 32.097 31.700 0.068 0.000 0.807 109 G N 1.655 110.460 108.800 0.008 0.000 2.258 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.233 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.233 109 G C 0.154 175.056 174.900 0.003 0.000 1.006 109 G CA -0.337 44.755 45.100 -0.014 0.000 0.620 109 G HN 0.568 nan 8.290 nan 0.000 0.511 110 Q N 1.494 121.326 119.800 0.053 0.000 2.354 110 Q HA 0.512 4.852 4.340 0.000 0.000 0.244 110 Q C 0.794 176.823 176.000 0.048 0.000 0.969 110 Q CA 0.617 56.473 55.803 0.087 0.000 0.885 110 Q CB 0.900 29.727 28.738 0.148 0.000 1.241 110 Q HN 0.564 nan 8.270 nan 0.000 0.461 111 T N -1.214 113.361 114.554 0.035 0.000 2.936 111 T HA 0.784 5.134 4.350 0.000 0.000 0.282 111 T C -0.536 174.201 174.700 0.061 0.000 1.003 111 T CA -0.724 61.306 62.100 -0.118 0.000 1.005 111 T CB 0.740 69.504 68.868 -0.174 0.000 1.097 111 T HN 0.519 nan 8.240 nan 0.000 0.532 112 F N -2.507 117.370 119.950 -0.121 0.000 2.744 112 F HA 0.697 5.225 4.527 0.001 0.000 0.311 112 F C -0.985 174.642 175.800 -0.290 0.000 1.144 112 F CA -1.309 56.600 58.000 -0.152 0.000 0.938 112 F CB 0.794 39.711 39.000 -0.138 0.000 1.292 112 F HN 0.575 nan 8.300 nan 0.000 0.444 113 S N 1.054 116.619 115.700 -0.224 0.000 2.554 113 S HA 0.726 5.196 4.470 0.000 0.000 0.278 113 S C -0.740 173.620 174.600 -0.399 0.000 1.242 113 S CA -0.671 57.244 58.200 -0.475 0.000 1.051 113 S CB 1.635 64.423 63.200 -0.686 0.000 0.986 113 S HN 0.548 nan 8.310 nan 0.000 0.502 114 V N 3.792 123.456 119.914 -0.416 0.000 2.448 114 V HA 0.387 4.507 4.120 0.000 0.000 0.295 114 V C -0.639 175.320 176.094 -0.225 0.000 1.025 114 V CA -0.724 61.408 62.300 -0.280 0.000 0.859 114 V CB 1.504 32.947 31.823 -0.633 0.000 0.988 114 V HN 0.683 nan 8.190 nan 0.000 0.431 115 L N 5.756 127.065 121.223 0.144 0.000 2.287 115 L HA 0.731 5.071 4.340 0.000 0.000 0.280 115 L C 0.612 177.562 176.870 0.133 0.000 1.055 115 L CA -0.134 54.801 54.840 0.158 0.000 0.863 115 L CB 0.596 42.803 42.059 0.247 0.000 1.245 115 L HN 0.740 nan 8.230 nan 0.000 0.432 116 A N 4.543 127.432 122.820 0.116 0.000 2.488 116 A HA 0.492 4.813 4.320 0.000 0.000 0.249 116 A C -0.203 177.422 177.584 0.069 0.000 1.083 116 A CA -0.107 52.030 52.037 0.165 0.000 0.768 116 A CB -0.254 18.894 19.000 0.246 0.000 1.017 116 A HN 0.806 nan 8.150 nan 0.000 0.496 117 C N 1.139 120.354 119.300 -0.140 0.000 2.898 117 C HA 0.764 5.224 4.460 0.000 0.000 0.304 117 C C -1.167 173.496 174.990 -0.545 0.000 1.237 117 C CA -0.624 58.298 59.018 -0.159 0.000 1.529 117 C CB 0.928 28.636 27.740 -0.053 0.000 2.021 117 C HN 0.796 nan 8.230 nan 0.000 0.474 118 Y N 1.457 121.811 120.300 0.090 0.000 2.396 118 Y HA 0.373 4.923 4.550 0.001 0.000 0.332 118 Y C 0.572 176.503 175.900 0.052 0.000 1.034 118 Y CA -0.606 57.539 58.100 0.075 0.000 1.057 118 Y CB 1.006 39.513 38.460 0.078 0.000 1.220 118 Y HN 0.812 nan 8.280 nan 0.000 0.440 119 N N 2.040 120.827 118.700 0.145 0.000 2.725 119 N HA -0.215 4.525 4.740 0.000 0.000 0.249 119 N C 1.053 176.598 175.510 0.058 0.000 1.103 119 N CA 1.488 54.592 53.050 0.090 0.000 0.707 119 N CB -1.058 37.490 38.487 0.102 0.000 1.043 119 N HN 1.291 nan 8.380 nan 0.000 0.553 120 G N -1.125 107.697 108.800 0.037 0.000 2.184 120 G HA2 -0.321 3.640 3.960 0.000 0.000 0.264 120 G HA3 -0.321 3.640 3.960 0.000 0.000 0.264 120 G C -0.025 174.906 174.900 0.050 0.000 0.975 120 G CA 0.745 45.861 45.100 0.027 0.000 0.642 120 G HN 0.896 nan 8.290 nan 0.000 0.536 121 S N 1.341 117.087 115.700 0.078 0.000 2.438 121 S HA 0.656 5.127 4.470 0.000 0.000 0.316 121 S C -2.429 172.239 174.600 0.114 0.000 1.084 121 S CA -1.345 56.911 58.200 0.093 0.000 1.107 121 S CB 1.546 64.808 63.200 0.102 0.000 0.981 121 S HN 0.086 nan 8.310 nan 0.000 0.466 122 P HA 0.123 nan 4.420 nan 0.000 0.267 122 P C 0.128 177.512 177.300 0.139 0.000 1.205 122 P CA -0.033 63.131 63.100 0.107 0.000 0.765 122 P CB 0.936 32.686 31.700 0.084 0.000 0.828 123 S N 1.947 117.759 115.700 0.187 0.000 2.539 123 S HA 0.467 4.937 4.470 0.000 0.000 0.226 123 S C 0.765 175.460 174.600 0.159 0.000 1.054 123 S CA 0.325 58.643 58.200 0.198 0.000 0.910 123 S CB 0.039 63.428 63.200 0.315 0.000 0.818 123 S HN 0.570 nan 8.310 nan 0.000 0.490 124 G N 0.065 108.964 108.800 0.165 0.000 2.523 124 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 124 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 124 G C -2.214 172.773 174.900 0.144 0.000 1.450 124 G CA -0.180 45.009 45.100 0.147 0.000 0.790 124 G HN 0.678 nan 8.290 nan 0.000 0.496 125 V N 0.768 120.758 119.914 0.128 0.000 2.760 125 V HA 0.910 5.030 4.120 0.000 0.000 0.309 125 V C -1.519 174.622 176.094 0.078 0.000 1.077 125 V CA -0.815 61.517 62.300 0.053 0.000 0.910 125 V CB 1.503 33.369 31.823 0.072 0.000 1.008 125 V HN 1.393 nan 8.190 nan 0.000 0.424 126 Y N 2.790 123.037 120.300 -0.089 0.000 2.597 126 Y HA 0.818 5.368 4.550 0.000 0.000 0.340 126 Y C -0.800 174.969 175.900 -0.217 0.000 1.097 126 Y CA -1.270 56.736 58.100 -0.157 0.000 1.037 126 Y CB 1.540 39.889 38.460 -0.184 0.000 1.305 126 Y HN 0.591 nan 8.280 nan 0.000 0.463 127 Q N 1.712 121.449 119.800 -0.104 0.000 2.222 127 Q HA 0.754 5.095 4.340 0.000 0.000 0.252 127 Q C -0.796 175.052 176.000 -0.254 0.000 0.926 127 Q CA -0.222 55.420 55.803 -0.269 0.000 0.899 127 Q CB 1.463 30.013 28.738 -0.314 0.000 1.250 127 Q HN 1.049 nan 8.270 nan 0.000 0.441 128 C N 0.311 119.341 119.300 -0.450 0.000 3.320 128 C HA 1.030 5.490 4.460 0.000 0.000 0.335 128 C C -1.076 173.518 174.990 -0.661 0.000 1.430 128 C CA -0.616 58.120 59.018 -0.470 0.000 1.271 128 C CB 0.877 28.388 27.740 -0.381 0.000 1.609 128 C HN 0.978 nan 8.230 nan 0.000 0.457 129 A N 1.108 123.627 122.820 -0.502 0.000 2.374 129 A HA 0.812 5.132 4.320 0.000 0.000 0.317 129 A C -0.526 176.866 177.584 -0.320 0.000 1.094 129 A CA -0.437 51.353 52.037 -0.413 0.000 0.765 129 A CB 1.281 20.127 19.000 -0.257 0.000 1.268 129 A HN 1.554 nan 8.150 nan 0.000 0.438 130 M N 2.938 122.430 119.600 -0.179 0.000 2.194 130 M HA 0.282 4.762 4.480 0.000 0.000 0.347 130 M C 0.253 176.516 176.300 -0.062 0.000 1.439 130 M CA -0.287 54.985 55.300 -0.047 0.000 1.131 130 M CB -0.214 32.403 32.600 0.029 0.000 1.733 130 M HN 0.599 nan 8.290 nan 0.000 0.467 131 R N 5.642 126.109 120.500 -0.055 0.000 2.738 131 R HA 0.191 4.531 4.340 0.000 0.000 0.268 131 R C -1.784 174.447 176.300 -0.114 0.000 1.062 131 R CA -1.901 54.155 56.100 -0.074 0.000 1.158 131 R CB -0.842 29.429 30.300 -0.047 0.000 1.046 131 R HN 0.462 nan 8.270 nan 0.000 0.493 132 P HA -0.121 nan 4.420 nan 0.000 0.219 132 P C 0.503 177.588 177.300 -0.358 0.000 1.146 132 P CA 1.230 64.220 63.100 -0.184 0.000 0.808 132 P CB 0.136 31.777 31.700 -0.098 0.000 0.779 133 N N -1.565 117.011 118.700 -0.207 0.000 2.370 133 N HA -0.106 4.635 4.740 0.000 0.000 0.198 133 N C 0.001 175.528 175.510 0.030 0.000 1.156 133 N CA -0.056 52.925 53.050 -0.115 0.000 0.839 133 N CB -1.278 37.242 38.487 0.055 0.000 0.989 133 N HN 0.220 nan 8.380 nan 0.000 0.468 134 H N -1.814 117.383 119.070 0.211 0.000 3.109 134 H HA -0.146 4.410 4.556 0.001 0.000 0.245 134 H C -0.285 175.293 175.328 0.417 0.000 1.187 134 H CA 1.287 57.520 56.048 0.309 0.000 1.136 134 H CB -2.569 27.390 29.762 0.327 0.000 1.243 134 H HN 0.663 nan 8.280 nan 0.000 0.328 135 T N -1.322 113.425 114.554 0.323 0.000 2.926 135 T HA 0.759 5.110 4.350 0.000 0.000 0.289 135 T C 0.613 175.400 174.700 0.145 0.000 1.054 135 T CA -0.639 61.609 62.100 0.246 0.000 1.015 135 T CB 3.069 72.011 68.868 0.124 0.000 1.167 135 T HN 0.388 nan 8.240 nan 0.000 0.526 136 I N -1.799 118.865 120.570 0.156 0.000 2.608 136 I HA 0.599 4.770 4.170 0.000 0.000 0.295 136 I C -0.673 175.527 176.117 0.138 0.000 1.049 136 I CA -1.323 60.022 61.300 0.076 0.000 1.063 136 I CB 2.231 40.236 38.000 0.008 0.000 1.248 136 I HN 0.530 nan 8.210 nan 0.000 0.424 137 K N 5.039 125.462 120.400 0.039 0.000 2.187 137 K HA 0.384 4.705 4.320 0.000 0.000 0.242 137 K C 0.360 176.990 176.600 0.050 0.000 1.179 137 K CA -0.258 56.056 56.287 0.045 0.000 1.097 137 K CB 0.779 33.250 32.500 -0.049 0.000 1.634 137 K HN 0.889 nan 8.250 nan 0.000 0.335 138 G N 0.069 109.023 108.800 0.256 0.000 2.531 138 G HA2 0.190 4.150 3.960 0.000 0.000 0.281 138 G HA3 0.190 4.150 3.960 0.000 0.000 0.281 138 G C -0.844 173.864 174.900 -0.321 0.000 1.382 138 G CA -0.475 44.559 45.100 -0.110 0.000 1.045 138 G HN 0.285 nan 8.290 nan 0.000 0.533 139 S N -0.559 114.640 115.700 -0.836 0.000 2.652 139 S HA 0.663 5.133 4.470 0.000 0.000 0.252 139 S C -1.464 172.750 174.600 -0.643 0.000 1.219 139 S CA -0.706 57.149 58.200 -0.575 0.000 1.151 139 S CB -0.353 62.461 63.200 -0.644 0.000 1.080 139 S HN 0.322 nan 8.310 nan 0.000 0.481 140 F N 3.684 123.553 119.950 -0.134 0.000 2.565 140 F HA 0.621 5.148 4.527 0.001 0.000 0.313 140 F C -0.116 175.790 175.800 0.177 0.000 1.091 140 F CA -0.934 57.048 58.000 -0.030 0.000 0.915 140 F CB 1.737 40.531 39.000 -0.343 0.000 1.208 140 F HN 0.259 nan 8.300 nan 0.000 0.453 141 L N 1.043 122.588 121.223 0.537 0.000 2.271 141 L HA 0.457 4.797 4.340 0.000 0.000 0.265 141 L C -0.235 176.903 176.870 0.446 0.000 1.013 141 L CA -1.150 53.921 54.840 0.384 0.000 0.820 141 L CB 1.589 43.765 42.059 0.194 0.000 1.352 141 L HN 0.553 nan 8.230 nan 0.000 0.443 142 N N 0.282 119.158 118.700 0.294 0.000 2.412 142 N HA 0.168 4.908 4.740 0.000 0.000 0.258 142 N C 0.672 176.386 175.510 0.341 0.000 1.236 142 N CA 1.042 54.247 53.050 0.259 0.000 0.882 142 N CB 0.444 39.030 38.487 0.165 0.000 1.066 142 N HN 0.901 nan 8.380 nan 0.000 0.465 143 G N 0.356 109.323 108.800 0.278 0.000 2.179 143 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 143 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 143 G C 0.824 175.797 174.900 0.122 0.000 0.990 143 G CA 0.334 45.591 45.100 0.263 0.000 0.646 143 G HN 0.655 nan 8.290 nan 0.000 0.517 144 S N -0.927 114.819 115.700 0.075 0.000 2.527 144 S HA 0.237 4.708 4.470 0.000 0.000 0.222 144 S C 1.331 175.871 174.600 -0.099 0.000 0.985 144 S CA 0.608 58.675 58.200 -0.221 0.000 0.921 144 S CB -0.233 62.974 63.200 0.012 0.000 0.772 144 S HN 0.875 nan 8.310 nan 0.000 0.529 145 C N 2.489 121.774 119.300 -0.027 0.000 2.563 145 C HA 0.500 4.961 4.460 0.000 0.000 0.411 145 C C 1.936 176.805 174.990 -0.202 0.000 1.386 145 C CA 0.786 59.725 59.018 -0.131 0.000 1.703 145 C CB -0.752 26.941 27.740 -0.079 0.000 2.596 145 C HN 0.944 nan 8.230 nan 0.000 0.605 146 G N 2.826 111.460 108.800 -0.277 0.000 2.232 146 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 146 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 146 G C 0.278 175.086 174.900 -0.154 0.000 0.996 146 G CA 0.173 45.120 45.100 -0.256 0.000 0.626 146 G HN 0.769 nan 8.290 nan 0.000 0.509 147 S N 0.300 115.943 115.700 -0.094 0.000 2.563 147 S HA 0.475 4.945 4.470 0.000 0.000 0.284 147 S C 0.661 175.318 174.600 0.094 0.000 1.331 147 S CA 0.336 58.549 58.200 0.022 0.000 1.047 147 S CB 1.623 64.893 63.200 0.117 0.000 0.859 147 S HN 1.631 nan 8.310 nan 0.000 0.514 148 V N 0.311 120.327 119.914 0.170 0.000 2.919 148 V HA 1.026 5.146 4.120 0.000 0.000 0.316 148 V C 0.296 176.652 176.094 0.436 0.000 1.077 148 V CA -0.839 61.610 62.300 0.248 0.000 0.977 148 V CB 1.557 33.482 31.823 0.169 0.000 1.039 148 V HN 0.835 nan 8.190 nan 0.000 0.441 149 G N 1.774 110.825 108.800 0.420 0.000 2.420 149 G HA2 0.859 4.819 3.960 0.000 0.000 0.331 149 G HA3 0.859 4.819 3.960 0.000 0.000 0.331 149 G C -1.239 173.816 174.900 0.259 0.000 1.168 149 G CA -0.596 44.675 45.100 0.285 0.000 0.936 149 G HN 1.588 nan 8.290 nan 0.000 0.479 150 F N -0.888 119.100 119.950 0.063 0.000 2.817 150 F HA 0.649 5.176 4.527 0.000 0.000 0.317 150 F C -1.165 174.575 175.800 -0.101 0.000 1.168 150 F CA -1.529 56.417 58.000 -0.090 0.000 0.911 150 F CB 1.347 40.190 39.000 -0.261 0.000 1.337 150 F HN 0.387 nan 8.300 nan 0.000 0.464 151 N N 0.537 119.123 118.700 -0.190 0.000 2.357 151 N HA 0.698 5.438 4.740 0.000 0.000 0.284 151 N C -1.791 173.274 175.510 -0.741 0.000 1.236 151 N CA -0.526 52.168 53.050 -0.594 0.000 0.774 151 N CB 3.040 41.426 38.487 -0.167 0.000 1.534 151 N HN 0.629 nan 8.380 nan 0.000 0.478 152 I N 0.441 120.164 120.570 -1.412 0.000 2.545 152 I HA 0.273 4.443 4.170 0.000 0.000 0.292 152 I C -1.062 174.872 176.117 -0.305 0.000 1.040 152 I CA -0.589 60.238 61.300 -0.788 0.000 1.068 152 I CB 2.205 39.613 38.000 -0.987 0.000 1.251 152 I HN 0.268 nan 8.210 nan 0.000 0.424 153 D N 4.565 124.952 120.400 -0.021 0.000 2.440 153 D HA 0.458 5.099 4.640 0.000 0.000 0.252 153 D C -0.379 176.051 176.300 0.218 0.000 1.180 153 D CA 0.205 54.243 54.000 0.062 0.000 0.894 153 D CB 0.717 41.616 40.800 0.165 0.000 1.111 153 D HN 0.474 nan 8.370 nan 0.000 0.544 154 Y N 1.455 121.963 120.300 0.346 0.000 2.782 154 Y HA -0.460 4.090 4.550 0.000 0.000 0.474 154 Y C 1.545 177.595 175.900 0.250 0.000 1.124 154 Y CA 1.710 59.945 58.100 0.225 0.000 2.806 154 Y CB -1.052 37.478 38.460 0.116 0.000 1.130 154 Y HN 0.504 nan 8.280 nan 0.000 0.610 155 D N -0.692 119.922 120.400 0.356 0.000 2.527 155 D HA 0.203 4.844 4.640 0.000 0.000 0.224 155 D C -0.318 176.054 176.300 0.120 0.000 1.217 155 D CA 0.601 54.720 54.000 0.199 0.000 0.819 155 D CB -0.116 40.769 40.800 0.142 0.000 1.061 155 D HN 0.375 nan 8.370 nan 0.000 0.515 156 C N 1.576 120.957 119.300 0.136 0.000 2.295 156 C HA 0.633 5.093 4.460 0.000 0.000 0.331 156 C C -0.019 174.956 174.990 -0.025 0.000 1.280 156 C CA -0.316 58.739 59.018 0.062 0.000 1.746 156 C CB 0.306 28.097 27.740 0.085 0.000 2.328 156 C HN 0.103 nan 8.230 nan 0.000 0.521 157 V N 6.886 126.747 119.914 -0.089 0.000 2.406 157 V HA 0.305 4.426 4.120 0.000 0.000 0.272 157 V C 0.458 176.393 176.094 -0.265 0.000 1.043 157 V CA 0.213 62.340 62.300 -0.288 0.000 0.915 157 V CB 1.444 32.949 31.823 -0.530 0.000 0.988 157 V HN 0.967 nan 8.190 nan 0.000 0.466 158 S N 5.901 121.469 115.700 -0.221 0.000 2.434 158 S HA 0.536 5.006 4.470 0.000 0.000 0.318 158 S C -0.405 174.163 174.600 -0.054 0.000 1.062 158 S CA -0.340 57.831 58.200 -0.049 0.000 1.116 158 S CB -0.087 63.126 63.200 0.020 0.000 0.977 158 S HN 0.449 nan 8.310 nan 0.000 0.480 159 F N 1.961 122.040 119.950 0.216 0.000 2.467 159 F HA 0.213 4.741 4.527 0.001 0.000 0.362 159 F C 1.552 177.382 175.800 0.049 0.000 1.090 159 F CA -0.810 57.270 58.000 0.133 0.000 1.202 159 F CB 0.452 39.502 39.000 0.083 0.000 1.113 159 F HN 0.708 nan 8.300 nan 0.000 0.541 160 C N 1.668 121.050 119.300 0.137 0.000 3.724 160 C HA 0.441 4.901 4.460 0.000 0.000 0.327 160 C C -0.496 174.525 174.990 0.053 0.000 1.490 160 C CA -0.730 58.318 59.018 0.050 0.000 1.825 160 C CB -1.226 26.489 27.740 -0.042 0.000 2.613 160 C HN 0.719 nan 8.230 nan 0.000 0.692 161 Y N 0.989 121.180 120.300 -0.182 0.000 2.519 161 Y HA 0.683 5.234 4.550 0.001 0.000 0.336 161 Y C -1.171 174.697 175.900 -0.053 0.000 1.089 161 Y CA -1.055 56.962 58.100 -0.139 0.000 1.025 161 Y CB 1.633 39.813 38.460 -0.467 0.000 1.318 161 Y HN 0.265 nan 8.280 nan 0.000 0.452 162 M N 5.628 124.811 119.600 -0.696 0.000 2.267 162 M HA 0.338 4.818 4.480 0.000 0.000 0.289 162 M C -1.975 173.872 176.300 -0.755 0.000 1.043 162 M CA -0.725 54.268 55.300 -0.512 0.000 0.928 162 M CB 1.057 33.450 32.600 -0.345 0.000 1.613 162 M HN 0.930 nan 8.290 nan 0.000 0.450 163 H N 3.220 121.944 119.070 -0.576 0.000 2.803 163 H HA 0.268 4.824 4.556 0.001 0.000 0.330 163 H C -0.246 174.908 175.328 -0.291 0.000 1.057 163 H CA 1.176 56.977 56.048 -0.412 0.000 1.458 163 H CB 0.569 30.014 29.762 -0.527 0.000 1.470 163 H HN 0.723 nan 8.280 nan 0.000 0.560 164 H N 3.921 122.572 119.070 -0.699 0.000 2.824 164 H HA 0.160 4.716 4.556 0.000 0.000 0.238 164 H C 0.148 175.273 175.328 -0.339 0.000 0.931 164 H CA 0.631 56.476 56.048 -0.340 0.000 1.090 164 H CB 0.839 30.539 29.762 -0.103 0.000 1.433 164 H HN 0.622 nan 8.280 nan 0.000 0.437 165 M N -0.371 119.063 119.600 -0.277 0.000 2.773 165 M HA 0.422 4.902 4.480 0.000 0.000 0.270 165 M C -1.785 174.609 176.300 0.157 0.000 1.238 165 M CA -0.822 54.440 55.300 -0.064 0.000 0.832 165 M CB 3.502 36.129 32.600 0.043 0.000 1.672 165 M HN -0.144 nan 8.290 nan 0.000 0.480 166 E N 1.418 121.723 120.200 0.174 0.000 2.187 166 E HA 0.677 5.027 4.350 0.000 0.000 0.268 166 E C -1.748 174.858 176.600 0.008 0.000 0.896 166 E CA -0.719 55.787 56.400 0.177 0.000 0.766 166 E CB 1.965 31.818 29.700 0.256 0.000 1.142 166 E HN 0.713 nan 8.360 nan 0.000 0.408 167 L N 5.378 126.547 121.223 -0.089 0.000 2.439 167 L HA 0.324 4.664 4.340 0.000 0.000 0.259 167 L C -1.247 175.581 176.870 -0.070 0.000 1.129 167 L CA -1.767 53.008 54.840 -0.109 0.000 0.803 167 L CB 0.590 42.535 42.059 -0.191 0.000 1.161 167 L HN 0.587 nan 8.230 nan 0.000 0.462 168 P HA -0.178 nan 4.420 nan 0.000 0.217 168 P C 1.062 178.344 177.300 -0.029 0.000 1.148 168 P CA 1.530 64.616 63.100 -0.023 0.000 0.828 168 P CB -0.218 31.477 31.700 -0.009 0.000 0.783 169 T N -5.105 109.422 114.554 -0.044 0.000 3.148 169 T HA 0.334 4.684 4.350 0.000 0.000 0.253 169 T C 1.514 176.174 174.700 -0.066 0.000 1.134 169 T CA 0.534 62.608 62.100 -0.043 0.000 1.051 169 T CB -0.769 68.077 68.868 -0.037 0.000 0.959 169 T HN 0.284 nan 8.240 nan 0.000 0.525 170 G N 0.885 109.628 108.800 -0.095 0.000 2.157 170 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 170 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 170 G C 0.155 174.865 174.900 -0.318 0.000 0.982 170 G CA 0.044 45.066 45.100 -0.130 0.000 0.650 170 G HN 1.257 nan 8.290 nan 0.000 0.527 171 V N -2.521 117.202 119.914 -0.318 0.000 3.262 171 V HA 0.934 5.054 4.120 0.000 0.000 0.313 171 V C 0.310 176.063 176.094 -0.569 0.000 1.070 171 V CA -1.102 60.971 62.300 -0.379 0.000 1.049 171 V CB 1.231 32.974 31.823 -0.133 0.000 1.157 171 V HN 0.354 nan 8.190 nan 0.000 0.454 172 H N -0.056 119.119 119.070 0.176 0.000 2.679 172 H HA 0.898 5.454 4.556 0.000 0.000 0.367 172 H C -0.109 175.392 175.328 0.288 0.000 1.162 172 H CA 0.130 56.366 56.048 0.312 0.000 1.181 172 H CB 1.847 31.939 29.762 0.550 0.000 1.693 172 H HN 1.147 nan 8.280 nan 0.000 0.538 173 A N 1.121 124.205 122.820 0.440 0.000 2.401 173 A HA 0.858 5.178 4.320 0.000 0.000 0.310 173 A C -0.183 177.740 177.584 0.565 0.000 1.075 173 A CA -0.012 52.291 52.037 0.444 0.000 0.746 173 A CB 1.493 20.567 19.000 0.123 0.000 1.277 173 A HN 0.897 nan 8.150 nan 0.000 0.425 174 G N -0.670 108.455 108.800 0.541 0.000 2.634 174 G HA2 0.746 4.706 3.960 0.000 0.000 0.309 174 G HA3 0.746 4.706 3.960 0.000 0.000 0.309 174 G C -0.480 174.137 174.900 -0.471 0.000 1.299 174 G CA 0.328 45.348 45.100 -0.134 0.000 0.798 174 G HN 1.552 nan 8.290 nan 0.000 0.490 175 T N -1.902 112.201 114.554 -0.753 0.000 2.910 175 T HA 0.669 5.020 4.350 0.000 0.000 0.287 175 T C -0.408 174.057 174.700 -0.393 0.000 1.050 175 T CA -0.083 61.597 62.100 -0.700 0.000 1.011 175 T CB 1.893 70.207 68.868 -0.922 0.000 1.195 175 T HN 0.743 nan 8.240 nan 0.000 0.540 176 D N 0.360 120.462 120.400 -0.496 0.000 2.447 176 D HA 0.178 4.818 4.640 0.000 0.000 0.265 176 D C 1.011 177.097 176.300 -0.357 0.000 1.250 176 D CA -0.994 52.830 54.000 -0.295 0.000 1.046 176 D CB 0.146 40.758 40.800 -0.314 0.000 1.095 176 D HN 0.290 nan 8.370 nan 0.000 0.555 177 L N -0.434 120.522 121.223 -0.446 0.000 2.645 177 L HA 0.094 4.434 4.340 0.000 0.000 0.235 177 L C 1.044 177.560 176.870 -0.589 0.000 1.150 177 L CA 0.907 55.274 54.840 -0.788 0.000 0.911 177 L CB -1.115 39.907 42.059 -1.728 0.000 1.077 177 L HN 0.532 nan 8.230 nan 0.000 0.438 178 E N -0.692 119.324 120.200 -0.307 0.000 2.498 178 E HA 0.159 4.509 4.350 0.000 0.000 0.203 178 E C 1.263 177.775 176.600 -0.146 0.000 1.013 178 E CA 0.409 56.727 56.400 -0.138 0.000 0.927 178 E CB 0.589 30.250 29.700 -0.065 0.000 1.012 178 E HN 0.466 nan 8.360 nan 0.000 0.482 179 G N 2.326 110.989 108.800 -0.227 0.000 2.159 179 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 179 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 179 G C 0.096 174.832 174.900 -0.273 0.000 0.977 179 G CA 0.089 45.049 45.100 -0.233 0.000 0.652 179 G HN 0.116 nan 8.290 nan 0.000 0.531 180 K N 0.156 120.390 120.400 -0.276 0.000 2.248 180 K HA 0.511 4.831 4.320 0.000 0.000 0.281 180 K C 0.120 176.515 176.600 -0.341 0.000 1.054 180 K CA -0.724 55.425 56.287 -0.230 0.000 0.903 180 K CB 0.747 33.134 32.500 -0.187 0.000 1.077 180 K HN 0.093 nan 8.250 nan 0.000 0.474 181 F N 1.898 121.688 119.950 -0.266 0.000 2.545 181 F HA -0.028 4.499 4.527 0.000 0.000 0.348 181 F C 0.508 176.197 175.800 -0.185 0.000 1.163 181 F CA 0.444 58.327 58.000 -0.196 0.000 1.331 181 F CB 0.304 39.261 39.000 -0.072 0.000 1.138 181 F HN 0.378 nan 8.300 nan 0.000 0.602 182 Y N 1.505 121.984 120.300 0.298 0.000 2.313 182 Y HA 0.497 5.047 4.550 0.001 0.000 0.332 182 Y C 0.742 176.817 175.900 0.291 0.000 1.071 182 Y CA 0.016 58.274 58.100 0.262 0.000 1.169 182 Y CB 0.920 39.595 38.460 0.359 0.000 1.192 182 Y HN 0.837 nan 8.280 nan 0.000 0.487 183 G N 4.004 112.855 108.800 0.085 0.000 2.725 183 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 183 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 183 G C -2.292 172.375 174.900 -0.389 0.000 1.357 183 G CA -0.548 44.395 45.100 -0.262 0.000 0.866 183 G HN 0.544 nan 8.290 nan 0.000 0.548 184 P HA 0.326 nan 4.420 nan 0.000 0.261 184 P C 0.130 177.118 177.300 -0.520 0.000 1.352 184 P CA -0.201 62.593 63.100 -0.510 0.000 0.891 184 P CB -0.055 31.395 31.700 -0.416 0.000 1.383 185 F N 1.488 121.348 119.950 -0.149 0.000 2.444 185 F HA 0.242 4.769 4.527 0.000 0.000 0.331 185 F C 1.326 176.632 175.800 -0.823 0.000 1.167 185 F CA -0.738 57.046 58.000 -0.360 0.000 1.262 185 F CB 0.117 38.966 39.000 -0.251 0.000 1.196 185 F HN -0.219 nan 8.300 nan 0.000 0.583 186 V N -1.545 118.031 119.914 -0.563 0.000 2.962 186 V HA 0.501 4.622 4.120 0.000 0.000 0.313 186 V C -0.959 174.854 176.094 -0.469 0.000 1.099 186 V CA -1.242 60.684 62.300 -0.624 0.000 0.971 186 V CB 1.938 33.630 31.823 -0.219 0.000 1.028 186 V HN 0.690 nan 8.190 nan 0.000 0.430 187 D N 2.249 122.542 120.400 -0.178 0.000 2.619 187 D HA 0.371 5.012 4.640 0.000 0.000 0.224 187 D C 0.041 176.439 176.300 0.164 0.000 1.133 187 D CA 0.027 54.112 54.000 0.142 0.000 1.017 187 D CB 0.157 41.206 40.800 0.415 0.000 1.077 187 D HN 0.809 nan 8.370 nan 0.000 0.503 188 R N 0.227 120.754 120.500 0.045 0.000 2.712 188 R HA 0.123 4.463 4.340 0.000 0.000 0.272 188 R C -1.293 175.004 176.300 -0.004 0.000 1.032 188 R CA -0.679 55.444 56.100 0.038 0.000 0.874 188 R CB 1.048 31.374 30.300 0.043 0.000 1.256 188 R HN 0.011 nan 8.270 nan 0.000 0.468 189 Q N 2.069 121.863 119.800 -0.009 0.000 2.323 189 Q HA 0.218 4.558 4.340 0.000 0.000 0.257 189 Q C -0.258 175.737 176.000 -0.007 0.000 1.022 189 Q CA 0.283 56.080 55.803 -0.011 0.000 0.919 189 Q CB 1.436 30.167 28.738 -0.013 0.000 1.220 189 Q HN 0.800 nan 8.270 nan 0.000 0.427 190 T N -2.333 112.219 114.554 -0.003 0.000 2.647 190 T HA 0.661 5.012 4.350 0.000 0.000 0.295 190 T C 0.112 174.819 174.700 0.011 0.000 1.126 190 T CA -0.315 61.787 62.100 0.003 0.000 1.040 190 T CB 0.989 69.858 68.868 0.002 0.000 1.472 190 T HN 0.271 nan 8.240 nan 0.000 0.500 191 A N 0.460 123.289 122.820 0.016 0.000 2.370 191 A HA 0.297 4.618 4.320 0.000 0.000 0.238 191 A C 0.993 178.602 177.584 0.041 0.000 1.289 191 A CA -0.411 51.639 52.037 0.022 0.000 0.885 191 A CB -1.065 17.945 19.000 0.017 0.000 0.961 191 A HN 0.782 nan 8.150 nan 0.000 0.499 192 Q N -0.212 119.622 119.800 0.056 0.000 2.349 192 Q HA 0.478 4.818 4.340 0.000 0.000 0.287 192 Q C -0.202 175.873 176.000 0.126 0.000 1.044 192 Q CA 0.539 56.412 55.803 0.117 0.000 0.918 192 Q CB 0.462 29.304 28.738 0.174 0.000 1.242 192 Q HN 0.441 nan 8.270 nan 0.000 0.405 193 A N 1.610 124.542 122.820 0.186 0.000 2.587 193 A HA 0.729 5.049 4.320 0.000 0.000 0.293 193 A C -1.118 176.622 177.584 0.258 0.000 1.087 193 A CA -0.484 51.640 52.037 0.144 0.000 0.692 193 A CB 1.464 20.514 19.000 0.083 0.000 1.291 193 A HN 1.016 nan 8.150 nan 0.000 0.407 194 A N 0.473 123.393 122.820 0.167 0.000 2.477 194 A HA 0.560 4.880 4.320 0.000 0.000 0.246 194 A C 0.916 178.609 177.584 0.182 0.000 1.078 194 A CA 0.529 52.706 52.037 0.234 0.000 0.770 194 A CB -0.244 18.816 19.000 0.100 0.000 1.011 194 A HN 2.005 nan 8.150 nan 0.000 0.494 195 G N 0.561 109.481 108.800 0.201 0.000 2.535 195 G HA2 0.471 4.431 3.960 0.000 0.000 0.282 195 G HA3 0.471 4.431 3.960 0.000 0.000 0.282 195 G C 0.483 175.433 174.900 0.083 0.000 1.350 195 G CA 0.259 45.431 45.100 0.121 0.000 1.039 195 G HN 1.228 nan 8.290 nan 0.000 0.509 196 T N -1.658 112.930 114.554 0.057 0.000 2.926 196 T HA 0.342 4.693 4.350 0.000 0.000 0.307 196 T C -0.468 174.249 174.700 0.028 0.000 1.059 196 T CA -0.250 61.872 62.100 0.036 0.000 1.122 196 T CB 1.495 70.380 68.868 0.027 0.000 0.972 196 T HN 0.404 nan 8.240 nan 0.000 0.545 197 D N 0.205 120.611 120.400 0.011 0.000 2.350 197 D HA 0.624 5.265 4.640 0.000 0.000 0.238 197 D C -0.210 176.076 176.300 -0.022 0.000 0.989 197 D CA -0.360 53.634 54.000 -0.010 0.000 0.921 197 D CB 2.041 42.829 40.800 -0.020 0.000 1.297 197 D HN 0.875 nan 8.370 nan 0.000 0.490 198 T N -1.794 112.735 114.554 -0.043 0.000 2.907 198 T HA 0.589 4.939 4.350 0.000 0.000 0.290 198 T C -0.178 174.443 174.700 -0.131 0.000 1.066 198 T CA -0.812 61.254 62.100 -0.056 0.000 1.012 198 T CB 1.168 70.022 68.868 -0.023 0.000 1.184 198 T HN 0.187 nan 8.240 nan 0.000 0.522 199 T N 1.695 116.109 114.554 -0.234 0.000 2.869 199 T HA 0.380 4.730 4.350 0.000 0.000 0.295 199 T C 0.459 174.930 174.700 -0.382 0.000 0.987 199 T CA -0.414 61.427 62.100 -0.430 0.000 1.109 199 T CB -0.055 68.261 68.868 -0.921 0.000 0.932 199 T HN 0.501 nan 8.240 nan 0.000 0.518 200 I N 4.046 124.444 120.570 -0.287 0.000 2.278 200 I HA 0.041 4.211 4.170 0.000 0.000 0.300 200 I C 1.771 177.799 176.117 -0.148 0.000 1.174 200 I CA -0.240 60.952 61.300 -0.181 0.000 1.347 200 I CB -0.227 37.693 38.000 -0.134 0.000 1.473 200 I HN 0.745 nan 8.210 nan 0.000 0.595 201 T N 4.300 118.807 114.554 -0.077 0.000 2.653 201 T HA -0.254 4.097 4.350 0.000 0.000 0.268 201 T C 1.868 176.608 174.700 0.066 0.000 1.035 201 T CA 1.482 63.662 62.100 0.133 0.000 1.154 201 T CB -0.150 68.911 68.868 0.321 0.000 0.862 201 T HN 0.523 nan 8.240 nan 0.000 0.441 202 L N 2.003 123.175 121.223 -0.086 0.000 2.013 202 L HA -0.145 4.195 4.340 0.000 0.000 0.212 202 L C 1.894 178.783 176.870 0.032 0.000 1.073 202 L CA 1.846 56.630 54.840 -0.093 0.000 0.753 202 L CB -0.872 41.024 42.059 -0.272 0.000 0.890 202 L HN 0.119 nan 8.230 nan 0.000 0.432 203 N N -0.789 117.927 118.700 0.026 0.000 2.142 203 N HA -0.113 4.628 4.740 0.000 0.000 0.186 203 N C 1.908 177.517 175.510 0.165 0.000 1.023 203 N CA 1.571 54.680 53.050 0.099 0.000 0.852 203 N CB -0.596 37.918 38.487 0.044 0.000 0.998 203 N HN 0.278 nan 8.380 nan 0.000 0.424 204 V N 1.616 121.601 119.914 0.118 0.000 2.332 204 V HA -0.182 3.938 4.120 0.000 0.000 0.248 204 V C 2.331 178.570 176.094 0.242 0.000 1.055 204 V CA 1.253 63.663 62.300 0.184 0.000 1.038 204 V CB -0.535 31.414 31.823 0.211 0.000 0.651 204 V HN 0.237 nan 8.190 nan 0.000 0.450 205 L N -0.080 121.255 121.223 0.187 0.000 2.046 205 L HA -0.157 4.183 4.340 0.000 0.000 0.208 205 L C 2.724 179.760 176.870 0.276 0.000 1.077 205 L CA 1.561 56.499 54.840 0.163 0.000 0.747 205 L CB -0.789 41.356 42.059 0.143 0.000 0.896 205 L HN 0.360 nan 8.230 nan 0.000 0.432 206 A N -0.725 122.264 122.820 0.280 0.000 1.940 206 A HA -0.284 4.036 4.320 0.000 0.000 0.219 206 A C 2.011 179.749 177.584 0.256 0.000 1.176 206 A CA 1.679 53.891 52.037 0.290 0.000 0.631 206 A CB -1.050 18.090 19.000 0.234 0.000 0.814 206 A HN 0.645 nan 8.150 nan 0.000 0.446 207 W N 0.527 121.844 121.300 0.028 0.000 2.388 207 W HA -0.072 4.589 4.660 0.001 0.000 0.294 207 W C 1.672 178.065 176.519 -0.210 0.000 1.212 207 W CA 1.581 58.846 57.345 -0.133 0.000 1.271 207 W CB -0.227 29.197 29.460 -0.061 0.000 1.126 207 W HN 0.243 nan 8.180 nan 0.000 0.535 208 L N -0.662 120.485 121.223 -0.127 0.000 2.141 208 L HA -0.237 4.104 4.340 0.000 0.000 0.209 208 L C 2.176 178.879 176.870 -0.279 0.000 1.094 208 L CA 1.131 55.734 54.840 -0.394 0.000 0.763 208 L CB -0.974 40.868 42.059 -0.362 0.000 0.908 208 L HN -0.007 nan 8.230 nan 0.000 0.437 209 Y N -0.144 120.068 120.300 -0.145 0.000 2.242 209 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 209 Y C 2.638 178.405 175.900 -0.221 0.000 1.137 209 Y CA 1.110 59.136 58.100 -0.122 0.000 1.181 209 Y CB -0.557 37.864 38.460 -0.065 0.000 0.989 209 Y HN 0.108 nan 8.280 nan 0.000 0.527 210 A N 0.102 122.805 122.820 -0.195 0.000 1.883 210 A HA -0.195 4.125 4.320 0.000 0.000 0.217 210 A C 2.462 179.711 177.584 -0.557 0.000 1.186 210 A CA 1.990 53.755 52.037 -0.452 0.000 0.624 210 A CB -1.322 17.149 19.000 -0.882 0.000 0.822 210 A HN 0.411 nan 8.150 nan 0.000 0.444 211 A N -0.563 121.853 122.820 -0.672 0.000 1.883 211 A HA -0.067 4.253 4.320 0.000 0.000 0.217 211 A C 2.260 179.676 177.584 -0.280 0.000 1.186 211 A CA 2.006 53.718 52.037 -0.540 0.000 0.624 211 A CB -1.117 17.542 19.000 -0.569 0.000 0.822 211 A HN 0.445 nan 8.150 nan 0.000 0.444 212 V N 0.186 119.978 119.914 -0.204 0.000 2.287 212 V HA -0.295 3.826 4.120 0.000 0.000 0.248 212 V C 2.427 178.437 176.094 -0.140 0.000 1.053 212 V CA 2.141 64.328 62.300 -0.189 0.000 1.027 212 V CB -0.711 31.009 31.823 -0.171 0.000 0.646 212 V HN 0.584 nan 8.190 nan 0.000 0.447 213 I N 0.383 120.886 120.570 -0.112 0.000 2.335 213 I HA -0.237 3.933 4.170 0.000 0.000 0.251 213 I C 1.844 177.909 176.117 -0.086 0.000 1.129 213 I CA 1.444 62.698 61.300 -0.076 0.000 1.402 213 I CB -0.381 37.586 38.000 -0.055 0.000 1.069 213 I HN 0.381 nan 8.210 nan 0.000 0.424 214 N N 0.719 119.340 118.700 -0.131 0.000 2.370 214 N HA 0.046 4.786 4.740 0.000 0.000 0.198 214 N C 1.243 176.702 175.510 -0.086 0.000 1.156 214 N CA 0.898 53.887 53.050 -0.102 0.000 0.839 214 N CB 0.834 39.239 38.487 -0.137 0.000 0.989 214 N HN 0.504 nan 8.380 nan 0.000 0.468 215 G N 1.059 109.801 108.800 -0.097 0.000 2.179 215 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 215 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 215 G C -0.170 174.679 174.900 -0.085 0.000 0.977 215 G CA -0.074 44.977 45.100 -0.083 0.000 0.641 215 G HN 0.326 nan 8.290 nan 0.000 0.533 216 D N 0.642 120.978 120.400 -0.106 0.000 2.428 216 D HA 0.505 5.145 4.640 0.000 0.000 0.221 216 D C 1.472 177.620 176.300 -0.254 0.000 1.123 216 D CA -0.484 53.481 54.000 -0.059 0.000 0.869 216 D CB 0.134 40.925 40.800 -0.015 0.000 1.032 216 D HN 0.638 nan 8.370 nan 0.000 0.506 217 R N 3.379 123.653 120.500 -0.377 0.000 2.569 217 R HA 0.128 4.469 4.340 0.000 0.000 0.422 217 R C 1.428 177.228 176.300 -0.834 0.000 0.980 217 R CA -0.563 55.039 56.100 -0.829 0.000 1.164 217 R CB -0.532 29.472 30.300 -0.494 0.000 1.520 217 R HN 0.338 nan 8.270 nan 0.000 0.567 218 W N 1.432 122.461 121.300 -0.450 0.000 2.387 218 W HA -0.141 4.520 4.660 0.001 0.000 0.272 218 W C 0.507 176.903 176.519 -0.205 0.000 1.224 218 W CA 0.430 57.631 57.345 -0.240 0.000 1.210 218 W CB -0.721 28.696 29.460 -0.072 0.000 1.125 218 W HN 0.137 nan 8.180 nan 0.000 0.572 219 F N 0.574 120.033 119.950 -0.820 0.000 2.780 219 F HA 0.377 4.904 4.527 0.001 0.000 0.299 219 F C 0.969 176.571 175.800 -0.329 0.000 1.146 219 F CA -0.797 56.766 58.000 -0.729 0.000 1.428 219 F CB -1.394 36.889 39.000 -1.195 0.000 1.115 219 F HN -0.342 nan 8.300 nan 0.000 0.583 220 L N 2.515 123.399 121.223 -0.566 0.000 2.452 220 L HA 0.192 4.532 4.340 0.000 0.000 0.267 220 L C -0.186 176.615 176.870 -0.115 0.000 1.188 220 L CA -0.373 54.289 54.840 -0.295 0.000 0.821 220 L CB 0.448 42.276 42.059 -0.386 0.000 1.102 220 L HN 0.372 nan 8.230 nan 0.000 0.470 221 N N 0.229 118.904 118.700 -0.042 0.000 2.831 221 N HA 0.381 5.121 4.740 0.000 0.000 0.276 221 N C -0.387 175.076 175.510 -0.079 0.000 1.416 221 N CA -1.203 51.854 53.050 0.012 0.000 0.799 221 N CB 0.762 39.365 38.487 0.194 0.000 1.554 221 N HN 0.421 nan 8.380 nan 0.000 0.541 222 R N -1.047 119.303 120.500 -0.250 0.000 2.426 222 R HA 0.438 4.778 4.340 0.000 0.000 0.263 222 R C -0.905 175.029 176.300 -0.611 0.000 0.961 222 R CA -0.075 55.763 56.100 -0.436 0.000 1.086 222 R CB -0.788 29.208 30.300 -0.507 0.000 1.186 222 R HN 0.335 nan 8.270 nan 0.000 0.537 223 F N -1.283 118.661 119.950 -0.009 0.000 2.585 223 F HA 0.693 5.220 4.527 0.000 0.000 0.350 223 F C 0.758 176.558 175.800 -0.000 0.000 1.074 223 F CA -1.003 56.996 58.000 -0.000 0.000 1.032 223 F CB 1.761 40.766 39.000 0.008 0.000 1.330 223 F HN -0.121 nan 8.300 nan 0.000 0.495 224 T N -1.300 113.392 114.554 0.230 0.000 2.696 224 T HA 0.617 4.967 4.350 0.000 0.000 0.291 224 T C -1.315 173.459 174.700 0.124 0.000 1.095 224 T CA -0.343 61.833 62.100 0.127 0.000 1.026 224 T CB 1.821 70.735 68.868 0.077 0.000 1.390 224 T HN 0.797 nan 8.240 nan 0.000 0.513 225 T N 0.379 114.990 114.554 0.095 0.000 2.821 225 T HA 0.634 4.985 4.350 0.000 0.000 0.306 225 T C -0.579 174.177 174.700 0.093 0.000 1.313 225 T CA -0.140 62.021 62.100 0.102 0.000 1.012 225 T CB 1.248 70.199 68.868 0.138 0.000 1.298 225 T HN 0.993 nan 8.240 nan 0.000 0.502 226 T N 1.555 116.167 114.554 0.097 0.000 2.849 226 T HA 0.434 4.784 4.350 0.000 0.000 0.284 226 T C 1.656 176.433 174.700 0.128 0.000 1.004 226 T CA -0.862 61.291 62.100 0.089 0.000 1.021 226 T CB 0.643 69.555 68.868 0.074 0.000 1.013 226 T HN 0.549 nan 8.240 nan 0.000 0.527 227 L N 0.835 122.127 121.223 0.115 0.000 2.046 227 L HA -0.101 4.239 4.340 0.000 0.000 0.208 227 L C 2.701 179.687 176.870 0.194 0.000 1.077 227 L CA 1.869 56.803 54.840 0.157 0.000 0.747 227 L CB -0.584 41.542 42.059 0.112 0.000 0.896 227 L HN 0.845 nan 8.230 nan 0.000 0.432 228 N N -0.119 118.658 118.700 0.128 0.000 2.084 228 N HA -0.224 4.516 4.740 0.000 0.000 0.190 228 N C 1.431 176.997 175.510 0.093 0.000 1.030 228 N CA 1.692 54.803 53.050 0.101 0.000 0.849 228 N CB 0.037 38.565 38.487 0.068 0.000 1.012 228 N HN 0.200 nan 8.380 nan 0.000 0.423 229 D N -0.763 119.695 120.400 0.097 0.000 2.178 229 D HA -0.130 4.511 4.640 0.000 0.000 0.201 229 D C 1.472 177.820 176.300 0.079 0.000 0.980 229 D CA 0.540 54.584 54.000 0.073 0.000 0.842 229 D CB -0.350 40.493 40.800 0.072 0.000 0.948 229 D HN 0.330 nan 8.370 nan 0.000 0.472 230 F N 1.811 121.779 119.950 0.029 0.000 2.084 230 F HA -0.146 4.381 4.527 0.000 0.000 0.296 230 F C 1.872 177.693 175.800 0.036 0.000 1.111 230 F CA 1.174 59.190 58.000 0.026 0.000 1.224 230 F CB -0.277 38.744 39.000 0.034 0.000 0.991 230 F HN -0.151 nan 8.300 nan 0.000 0.471 231 N N 0.976 119.670 118.700 -0.010 0.000 2.223 231 N HA -0.167 4.573 4.740 0.000 0.000 0.185 231 N C 2.066 177.506 175.510 -0.117 0.000 1.016 231 N CA 1.525 54.532 53.050 -0.073 0.000 0.863 231 N CB -0.584 37.965 38.487 0.104 0.000 0.983 231 N HN 0.380 nan 8.380 nan 0.000 0.429 232 L N 0.199 121.379 121.223 -0.071 0.000 2.083 232 L HA -0.133 4.208 4.340 0.000 0.000 0.209 232 L C 2.166 178.981 176.870 -0.092 0.000 1.083 232 L CA 0.831 55.637 54.840 -0.056 0.000 0.752 232 L CB -0.338 41.706 42.059 -0.026 0.000 0.899 232 L HN -0.013 nan 8.230 nan 0.000 0.433 233 V N -0.345 119.478 119.914 -0.152 0.000 2.302 233 V HA -0.166 3.954 4.120 0.000 0.000 0.243 233 V C 2.719 178.731 176.094 -0.136 0.000 1.036 233 V CA 1.552 63.779 62.300 -0.121 0.000 1.020 233 V CB -0.796 30.936 31.823 -0.152 0.000 0.657 233 V HN 0.428 nan 8.190 nan 0.000 0.453 234 A N -0.086 122.452 122.820 -0.470 0.000 1.892 234 A HA -0.302 4.018 4.320 0.000 0.000 0.218 234 A C 2.203 179.745 177.584 -0.069 0.000 1.188 234 A CA 2.559 54.322 52.037 -0.458 0.000 0.631 234 A CB -0.633 17.887 19.000 -0.800 0.000 0.822 234 A HN 0.523 nan 8.150 nan 0.000 0.447 235 M N -0.884 118.681 119.600 -0.059 0.000 2.460 235 M HA -0.088 4.392 4.480 0.000 0.000 0.263 235 M C 2.054 178.351 176.300 -0.006 0.000 1.071 235 M CA 1.179 56.489 55.300 0.017 0.000 1.096 235 M CB -0.107 32.496 32.600 0.005 0.000 1.408 235 M HN 0.277 nan 8.290 nan 0.000 0.463 236 K N 0.232 120.597 120.400 -0.059 0.000 2.228 236 K HA -0.086 4.234 4.320 0.000 0.000 0.202 236 K C 0.548 176.958 176.600 -0.315 0.000 1.051 236 K CA 1.292 57.460 56.287 -0.198 0.000 0.960 236 K CB 0.092 32.420 32.500 -0.288 0.000 0.743 236 K HN 0.363 nan 8.250 nan 0.000 0.458 237 Y N 0.826 121.102 120.300 -0.039 0.000 2.532 237 Y HA 0.130 4.680 4.550 0.000 0.000 0.283 237 Y C 0.339 176.340 175.900 0.170 0.000 1.181 237 Y CA -0.142 57.973 58.100 0.025 0.000 1.256 237 Y CB -0.151 38.262 38.460 -0.078 0.000 1.112 237 Y HN 0.166 nan 8.280 nan 0.000 0.521 238 N N -0.360 118.461 118.700 0.201 0.000 2.754 238 N HA -0.265 4.475 4.740 0.000 0.000 0.248 238 N C -1.384 174.263 175.510 0.229 0.000 1.093 238 N CA 0.323 53.472 53.050 0.166 0.000 0.699 238 N CB -1.675 36.873 38.487 0.101 0.000 1.016 238 N HN 0.273 nan 8.380 nan 0.000 0.552 239 Y N 0.520 120.847 120.300 0.046 0.000 2.352 239 Y HA 0.408 4.959 4.550 0.001 0.000 0.326 239 Y C 1.014 176.944 175.900 0.050 0.000 1.166 239 Y CA -0.723 57.406 58.100 0.047 0.000 1.182 239 Y CB 0.842 39.333 38.460 0.051 0.000 1.216 239 Y HN 0.035 nan 8.280 nan 0.000 0.474 240 E N 3.928 124.207 120.200 0.131 0.000 2.413 240 E HA 0.096 4.446 4.350 0.000 0.000 0.263 240 E C -2.389 174.334 176.600 0.206 0.000 1.015 240 E CA -1.579 54.896 56.400 0.125 0.000 0.916 240 E CB 0.407 30.149 29.700 0.069 0.000 0.947 240 E HN 0.321 nan 8.360 nan 0.000 0.440 241 P HA -0.010 nan 4.420 nan 0.000 0.268 241 P C -0.414 177.074 177.300 0.314 0.000 1.204 241 P CA -0.186 63.045 63.100 0.218 0.000 0.768 241 P CB 0.383 32.178 31.700 0.158 0.000 0.842 242 L N 4.365 125.816 121.223 0.380 0.000 2.305 242 L HA 0.434 4.774 4.340 0.000 0.000 0.281 242 L C 0.369 177.425 176.870 0.309 0.000 1.085 242 L CA 0.386 55.485 54.840 0.432 0.000 0.813 242 L CB 0.522 42.808 42.059 0.379 0.000 1.157 242 L HN 0.438 nan 8.230 nan 0.000 0.436 243 T N 0.620 115.328 114.554 0.257 0.000 2.952 243 T HA 0.303 4.654 4.350 0.000 0.000 0.286 243 T C 0.698 175.398 174.700 0.000 0.000 1.024 243 T CA -0.682 61.418 62.100 -0.001 0.000 1.029 243 T CB 1.243 69.959 68.868 -0.254 0.000 1.094 243 T HN 0.582 nan 8.240 nan 0.000 0.515 244 Q N 0.307 120.101 119.800 -0.010 0.000 2.170 244 Q HA -0.132 4.209 4.340 0.000 0.000 0.203 244 Q C 1.595 177.588 176.000 -0.012 0.000 0.976 244 Q CA 1.815 57.621 55.803 0.005 0.000 0.858 244 Q CB -0.467 28.273 28.738 0.004 0.000 0.907 244 Q HN 0.872 nan 8.270 nan 0.000 0.433 245 D N -0.463 119.891 120.400 -0.077 0.000 2.144 245 D HA -0.157 4.483 4.640 0.000 0.000 0.200 245 D C 1.666 177.967 176.300 0.003 0.000 0.978 245 D CA 0.972 54.930 54.000 -0.070 0.000 0.833 245 D CB 0.168 40.890 40.800 -0.131 0.000 0.961 245 D HN 0.259 nan 8.370 nan 0.000 0.470 246 H N -0.446 118.651 119.070 0.045 0.000 2.353 246 H HA -0.048 4.509 4.556 0.000 0.000 0.300 246 H C 2.386 177.733 175.328 0.032 0.000 1.090 246 H CA 0.981 57.058 56.048 0.048 0.000 1.327 246 H CB -0.677 29.123 29.762 0.065 0.000 1.383 246 H HN 0.098 nan 8.280 nan 0.000 0.508 247 V N 1.474 121.475 119.914 0.145 0.000 2.287 247 V HA -0.244 3.876 4.120 0.000 0.000 0.248 247 V C 2.007 178.130 176.094 0.048 0.000 1.053 247 V CA 2.163 64.508 62.300 0.076 0.000 1.027 247 V CB -0.354 31.498 31.823 0.047 0.000 0.646 247 V HN 0.347 nan 8.190 nan 0.000 0.447 248 D N -0.238 120.186 120.400 0.041 0.000 2.178 248 D HA -0.077 4.564 4.640 0.000 0.000 0.202 248 D C 2.000 178.311 176.300 0.019 0.000 0.974 248 D CA 1.110 55.122 54.000 0.021 0.000 0.841 248 D CB -0.199 40.610 40.800 0.015 0.000 0.953 248 D HN 0.417 nan 8.370 nan 0.000 0.478 249 I N 0.290 120.888 120.570 0.047 0.000 2.493 249 I HA -0.181 3.990 4.170 0.000 0.000 0.254 249 I C 1.875 178.000 176.117 0.014 0.000 1.160 249 I CA 0.596 61.924 61.300 0.045 0.000 1.445 249 I CB 0.021 38.080 38.000 0.099 0.000 1.086 249 I HN -0.042 nan 8.210 nan 0.000 0.433 250 L N 0.195 121.419 121.223 0.001 0.000 2.591 250 L HA 0.097 4.437 4.340 0.000 0.000 0.228 250 L C 2.450 179.226 176.870 -0.157 0.000 1.133 250 L CA 0.218 55.008 54.840 -0.084 0.000 0.880 250 L CB -0.587 41.448 42.059 -0.040 0.000 1.033 250 L HN 0.235 nan 8.230 nan 0.000 0.450 251 G N 1.613 110.364 108.800 -0.080 0.000 2.513 251 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 251 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 251 G C -0.671 174.165 174.900 -0.107 0.000 1.160 251 G CA 0.819 45.873 45.100 -0.078 0.000 0.767 251 G HN 0.314 nan 8.290 nan 0.000 0.571 252 P HA -0.047 nan 4.420 nan 0.000 0.215 252 P C 1.949 179.164 177.300 -0.140 0.000 1.153 252 P CA 0.534 63.584 63.100 -0.083 0.000 0.853 252 P CB -0.024 31.650 31.700 -0.044 0.000 0.788 253 L N -0.804 120.265 121.223 -0.256 0.000 2.056 253 L HA -0.088 4.252 4.340 0.000 0.000 0.207 253 L C 2.539 179.094 176.870 -0.524 0.000 1.078 253 L CA 1.821 56.402 54.840 -0.430 0.000 0.749 253 L CB -2.026 39.601 42.059 -0.721 0.000 0.901 253 L HN -0.006 nan 8.230 nan 0.000 0.433 254 S N -0.846 114.529 115.700 -0.542 0.000 2.368 254 S HA -0.172 4.299 4.470 0.000 0.000 0.225 254 S C 2.146 176.715 174.600 -0.052 0.000 1.030 254 S CA 1.256 59.334 58.200 -0.205 0.000 0.999 254 S CB -0.101 63.044 63.200 -0.092 0.000 0.844 254 S HN 0.442 nan 8.310 nan 0.000 0.459 255 A N 0.708 123.483 122.820 -0.076 0.000 1.898 255 A HA -0.104 4.216 4.320 0.000 0.000 0.216 255 A C 2.166 179.736 177.584 -0.024 0.000 1.181 255 A CA 1.683 53.699 52.037 -0.035 0.000 0.620 255 A CB -0.945 18.034 19.000 -0.036 0.000 0.819 255 A HN 0.706 nan 8.150 nan 0.000 0.442 256 Q N -0.415 119.362 119.800 -0.039 0.000 2.084 256 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 256 Q C 2.030 178.033 176.000 0.005 0.000 0.978 256 Q CA 2.336 58.128 55.803 -0.018 0.000 0.844 256 Q CB -0.189 28.534 28.738 -0.026 0.000 0.898 256 Q HN 0.784 nan 8.270 nan 0.000 0.426 257 T N -4.639 109.937 114.554 0.036 0.000 3.057 257 T HA 0.234 4.584 4.350 0.000 0.000 0.254 257 T C 1.249 175.977 174.700 0.047 0.000 1.094 257 T CA 0.558 62.698 62.100 0.067 0.000 1.088 257 T CB 0.396 69.372 68.868 0.179 0.000 0.934 257 T HN 0.492 nan 8.240 nan 0.000 0.497 258 G N 1.565 110.391 108.800 0.044 0.000 2.160 258 G HA2 -0.212 3.748 3.960 0.000 0.000 0.251 258 G HA3 -0.212 3.748 3.960 0.000 0.000 0.251 258 G C -0.039 174.884 174.900 0.038 0.000 1.008 258 G CA 0.248 45.364 45.100 0.026 0.000 0.724 258 G HN 0.674 nan 8.290 nan 0.000 0.514 259 I N 1.235 121.864 120.570 0.098 0.000 2.354 259 I HA 0.568 4.738 4.170 0.000 0.000 0.286 259 I C 0.921 177.128 176.117 0.150 0.000 1.007 259 I CA -0.648 60.707 61.300 0.090 0.000 1.167 259 I CB 1.562 39.594 38.000 0.053 0.000 1.320 259 I HN 0.279 nan 8.210 nan 0.000 0.458 260 A N 5.519 128.385 122.820 0.077 0.000 2.531 260 A HA 0.167 4.488 4.320 0.000 0.000 0.236 260 A C 1.381 179.029 177.584 0.107 0.000 1.062 260 A CA -0.211 51.872 52.037 0.077 0.000 0.760 260 A CB 0.450 19.471 19.000 0.036 0.000 0.995 260 A HN 0.652 nan 8.150 nan 0.000 0.501 261 V N 2.997 122.985 119.914 0.123 0.000 2.324 261 V HA -0.294 3.826 4.120 0.000 0.000 0.250 261 V C 2.381 178.477 176.094 0.003 0.000 1.060 261 V CA 2.444 64.816 62.300 0.121 0.000 1.042 261 V CB -0.938 30.931 31.823 0.077 0.000 0.650 261 V HN 0.818 nan 8.190 nan 0.000 0.450 262 L N -0.299 120.919 121.223 -0.008 0.000 2.201 262 L HA -0.149 4.191 4.340 0.000 0.000 0.212 262 L C 2.217 179.075 176.870 -0.019 0.000 1.105 262 L CA 1.178 55.996 54.840 -0.035 0.000 0.775 262 L CB -0.651 41.410 42.059 0.003 0.000 0.913 262 L HN 0.364 nan 8.230 nan 0.000 0.440 263 D N -0.424 119.975 120.400 -0.003 0.000 2.149 263 D HA -0.181 4.459 4.640 0.000 0.000 0.201 263 D C 2.040 178.321 176.300 -0.032 0.000 0.972 263 D CA 1.014 55.014 54.000 -0.001 0.000 0.835 263 D CB -0.016 40.779 40.800 -0.008 0.000 0.966 263 D HN 0.144 nan 8.370 nan 0.000 0.476 264 M N 0.181 119.738 119.600 -0.072 0.000 2.175 264 M HA -0.075 4.405 4.480 0.000 0.000 0.264 264 M C 1.834 178.062 176.300 -0.121 0.000 1.063 264 M CA 1.087 56.301 55.300 -0.144 0.000 1.119 264 M CB -0.428 32.003 32.600 -0.282 0.000 1.377 264 M HN 0.009 nan 8.290 nan 0.000 0.415 265 C N -0.147 119.053 119.300 -0.167 0.000 2.425 265 C HA -0.050 4.410 4.460 0.000 0.000 0.277 265 C C 2.857 177.863 174.990 0.028 0.000 1.280 265 C CA 0.904 59.758 59.018 -0.273 0.000 1.744 265 C CB -1.776 25.611 27.740 -0.587 0.000 1.989 265 C HN 0.702 nan 8.230 nan 0.000 0.491 266 A N 0.508 123.354 122.820 0.044 0.000 1.902 266 A HA 0.068 4.388 4.320 0.000 0.000 0.217 266 A C 2.365 179.997 177.584 0.080 0.000 1.181 266 A CA 2.026 54.122 52.037 0.099 0.000 0.623 266 A CB -0.846 18.225 19.000 0.118 0.000 0.818 266 A HN 0.560 nan 8.150 nan 0.000 0.443 267 A N -0.349 122.501 122.820 0.050 0.000 1.877 267 A HA -0.059 4.262 4.320 0.000 0.000 0.216 267 A C 2.128 179.716 177.584 0.007 0.000 1.186 267 A CA 1.791 53.859 52.037 0.051 0.000 0.620 267 A CB -0.706 18.344 19.000 0.083 0.000 0.822 267 A HN 0.752 nan 8.150 nan 0.000 0.443 268 L N 0.197 121.415 121.223 -0.009 0.000 2.083 268 L HA -0.153 4.188 4.340 0.000 0.000 0.209 268 L C 2.266 179.117 176.870 -0.032 0.000 1.083 268 L CA 2.685 57.510 54.840 -0.025 0.000 0.752 268 L CB -0.668 41.428 42.059 0.062 0.000 0.899 268 L HN 0.508 nan 8.230 nan 0.000 0.433 269 K N -0.372 120.064 120.400 0.061 0.000 2.032 269 K HA -0.284 4.037 4.320 0.000 0.000 0.209 269 K C 2.159 178.704 176.600 -0.092 0.000 1.048 269 K CA 1.994 58.264 56.287 -0.027 0.000 0.927 269 K CB -0.260 32.279 32.500 0.065 0.000 0.712 269 K HN 0.562 nan 8.250 nan 0.000 0.441 270 E N 0.495 120.675 120.200 -0.033 0.000 2.110 270 E HA -0.174 4.177 4.350 0.000 0.000 0.193 270 E C 2.102 178.679 176.600 -0.040 0.000 0.988 270 E CA 0.900 57.287 56.400 -0.021 0.000 0.804 270 E CB -0.013 29.705 29.700 0.030 0.000 0.745 270 E HN 0.353 nan 8.360 nan 0.000 0.458 271 L N 0.405 121.588 121.223 -0.067 0.000 2.093 271 L HA -0.178 4.162 4.340 0.000 0.000 0.208 271 L C 2.471 179.246 176.870 -0.158 0.000 1.085 271 L CA 0.778 55.575 54.840 -0.072 0.000 0.755 271 L CB -0.254 41.734 42.059 -0.118 0.000 0.904 271 L HN 0.265 nan 8.230 nan 0.000 0.435 272 L N -1.008 120.019 121.223 -0.328 0.000 2.072 272 L HA -0.196 4.144 4.340 0.000 0.000 0.205 272 L C 2.554 179.070 176.870 -0.591 0.000 1.079 272 L CA 1.224 55.664 54.840 -0.667 0.000 0.752 272 L CB -0.406 40.959 42.059 -1.158 0.000 0.906 272 L HN 0.323 nan 8.230 nan 0.000 0.436 273 Q N -0.411 119.197 119.800 -0.319 0.000 2.245 273 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 273 Q C 1.044 177.045 176.000 0.002 0.000 0.955 273 Q CA 0.811 56.578 55.803 -0.060 0.000 0.870 273 Q CB 0.195 28.927 28.738 -0.009 0.000 0.945 273 Q HN 0.497 nan 8.270 nan 0.000 0.461 274 N N -0.827 117.866 118.700 -0.011 0.000 2.171 274 N HA 0.151 4.892 4.740 0.000 0.000 0.212 274 N C 0.412 175.950 175.510 0.047 0.000 1.184 274 N CA 0.864 53.932 53.050 0.030 0.000 0.888 274 N CB 1.565 40.079 38.487 0.046 0.000 1.038 274 N HN 0.204 nan 8.380 nan 0.000 0.517 275 G N 1.546 110.364 108.800 0.031 0.000 2.698 275 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 275 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 275 G C 0.458 175.439 174.900 0.135 0.000 1.352 275 G CA 0.137 45.273 45.100 0.061 0.000 0.879 275 G HN 0.153 nan 8.290 nan 0.000 0.567 276 M N 0.589 120.283 119.600 0.156 0.000 2.382 276 M HA 0.174 4.655 4.480 0.000 0.000 0.247 276 M C 1.034 177.374 176.300 0.067 0.000 1.104 276 M CA 0.397 55.848 55.300 0.251 0.000 1.030 276 M CB -0.035 32.729 32.600 0.274 0.000 1.424 276 M HN 0.619 nan 8.290 nan 0.000 0.486 277 N N 1.543 120.264 118.700 0.036 0.000 2.740 277 N HA -0.175 4.566 4.740 0.000 0.000 0.248 277 N C 0.796 176.264 175.510 -0.069 0.000 1.062 277 N CA 1.029 54.066 53.050 -0.022 0.000 0.704 277 N CB -1.701 36.762 38.487 -0.040 0.000 0.968 277 N HN 0.745 nan 8.380 nan 0.000 0.547 278 G N -1.318 107.459 108.800 -0.038 0.000 2.184 278 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 278 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 278 G C 0.409 175.257 174.900 -0.087 0.000 0.975 278 G CA 0.754 45.824 45.100 -0.049 0.000 0.642 278 G HN 0.505 nan 8.290 nan 0.000 0.536 279 R N 0.497 120.899 120.500 -0.162 0.000 2.580 279 R HA 0.608 4.948 4.340 0.000 0.000 0.267 279 R C 0.627 176.926 176.300 -0.002 0.000 1.125 279 R CA 0.678 56.619 56.100 -0.265 0.000 1.188 279 R CB 0.456 30.239 30.300 -0.860 0.000 1.155 279 R HN 0.529 nan 8.270 nan 0.000 0.586 280 T N -2.284 112.319 114.554 0.081 0.000 2.906 280 T HA 0.639 4.990 4.350 0.000 0.000 0.295 280 T C 0.009 174.966 174.700 0.428 0.000 1.061 280 T CA -0.794 61.448 62.100 0.237 0.000 1.000 280 T CB 1.350 70.308 68.868 0.149 0.000 1.103 280 T HN 0.374 nan 8.240 nan 0.000 0.486 281 I N 2.672 123.462 120.570 0.367 0.000 2.439 281 I HA 0.332 4.502 4.170 0.000 0.000 0.283 281 I C 0.117 176.283 176.117 0.081 0.000 1.023 281 I CA -0.996 60.426 61.300 0.203 0.000 1.100 281 I CB 1.395 39.373 38.000 -0.036 0.000 1.238 281 I HN 0.775 nan 8.210 nan 0.000 0.445 282 L N 6.661 127.877 121.223 -0.011 0.000 3.717 282 L HA -0.286 4.054 4.340 0.000 0.000 0.414 282 L C 1.230 178.198 176.870 0.164 0.000 1.228 282 L CA 0.761 55.598 54.840 -0.005 0.000 0.918 282 L CB -1.517 40.427 42.059 -0.192 0.000 1.865 282 L HN 1.130 nan 8.230 nan 0.000 0.922 283 G N -0.953 107.943 108.800 0.159 0.000 2.189 283 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 283 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 283 G C 0.283 175.295 174.900 0.187 0.000 0.975 283 G CA 0.741 45.935 45.100 0.156 0.000 0.644 283 G HN 0.723 nan 8.290 nan 0.000 0.537 284 S N -0.566 115.296 115.700 0.270 0.000 2.565 284 S HA 0.644 5.114 4.470 0.000 0.000 0.290 284 S C 1.570 176.308 174.600 0.231 0.000 1.150 284 S CA 0.834 59.187 58.200 0.256 0.000 1.058 284 S CB 1.417 64.819 63.200 0.337 0.000 1.032 284 S HN 0.965 nan 8.310 nan 0.000 0.510 285 T N 1.306 115.948 114.554 0.146 0.000 3.065 285 T HA 0.255 4.605 4.350 0.000 0.000 0.252 285 T C 0.523 175.288 174.700 0.109 0.000 1.099 285 T CA 0.127 62.303 62.100 0.125 0.000 1.063 285 T CB -0.772 68.142 68.868 0.077 0.000 0.948 285 T HN 0.614 nan 8.240 nan 0.000 0.506 286 I N -1.682 118.931 120.570 0.071 0.000 3.067 286 I HA 0.621 4.792 4.170 0.000 0.000 0.312 286 I C -0.909 175.146 176.117 -0.103 0.000 1.073 286 I CA -2.044 59.259 61.300 0.004 0.000 1.016 286 I CB 1.407 39.384 38.000 -0.039 0.000 1.227 286 I HN -0.152 nan 8.210 nan 0.000 0.456 287 L N 3.118 124.259 121.223 -0.137 0.000 2.283 287 L HA 0.379 4.720 4.340 0.000 0.000 0.287 287 L C 0.025 176.563 176.870 -0.552 0.000 1.073 287 L CA -0.451 54.205 54.840 -0.307 0.000 0.822 287 L CB 0.060 42.119 42.059 -0.000 0.000 1.186 287 L HN 0.558 nan 8.230 nan 0.000 0.436 288 E N 3.226 122.693 120.200 -1.221 0.000 2.344 288 E HA 0.023 4.373 4.350 0.000 0.000 0.270 288 E C -0.053 176.261 176.600 -0.476 0.000 1.021 288 E CA 0.015 55.889 56.400 -0.876 0.000 0.887 288 E CB 1.373 30.360 29.700 -1.188 0.000 0.997 288 E HN 0.536 nan 8.360 nan 0.000 0.429 289 D N 1.229 121.463 120.400 -0.278 0.000 2.571 289 D HA 0.013 4.653 4.640 0.000 0.000 0.239 289 D C 0.152 176.365 176.300 -0.145 0.000 1.267 289 D CA -0.105 53.794 54.000 -0.168 0.000 0.823 289 D CB 0.089 40.760 40.800 -0.214 0.000 1.056 289 D HN 0.318 nan 8.370 nan 0.000 0.494 290 E N -0.059 120.025 120.200 -0.193 0.000 2.585 290 E HA 0.194 4.544 4.350 0.000 0.000 0.206 290 E C -0.857 175.499 176.600 -0.407 0.000 1.007 290 E CA -0.306 55.908 56.400 -0.311 0.000 1.028 290 E CB 0.407 29.855 29.700 -0.420 0.000 1.087 290 E HN 0.160 nan 8.360 nan 0.000 0.455 291 F N 0.860 120.808 119.950 -0.003 0.000 2.460 291 F HA 0.172 4.699 4.527 0.001 0.000 0.341 291 F C 0.881 176.743 175.800 0.104 0.000 1.130 291 F CA -0.960 57.096 58.000 0.094 0.000 0.962 291 F CB 1.522 40.693 39.000 0.285 0.000 1.171 291 F HN -0.181 nan 8.300 nan 0.000 0.436 292 T N 0.196 114.896 114.554 0.243 0.000 2.816 292 T HA 0.291 4.641 4.350 0.000 0.000 0.282 292 T C -2.048 172.802 174.700 0.251 0.000 0.993 292 T CA -1.858 60.367 62.100 0.209 0.000 0.994 292 T CB 1.495 70.481 68.868 0.196 0.000 1.025 292 T HN 0.223 nan 8.240 nan 0.000 0.529 293 P HA -0.024 nan 4.420 nan 0.000 0.218 293 P C 1.107 178.567 177.300 0.267 0.000 1.148 293 P CA 0.516 63.729 63.100 0.189 0.000 0.822 293 P CB -0.092 31.682 31.700 0.123 0.000 0.784 294 F N 0.880 120.892 119.950 0.103 0.000 2.206 294 F HA -0.106 4.422 4.527 0.000 0.000 0.298 294 F C 1.548 177.425 175.800 0.127 0.000 1.090 294 F CA 1.214 59.277 58.000 0.105 0.000 1.323 294 F CB -0.793 38.274 39.000 0.112 0.000 1.028 294 F HN -0.139 nan 8.300 nan 0.000 0.492 295 D N -0.074 120.403 120.400 0.129 0.000 2.117 295 D HA -0.134 4.506 4.640 0.000 0.000 0.198 295 D C 2.583 178.956 176.300 0.122 0.000 0.982 295 D CA 1.353 55.368 54.000 0.025 0.000 0.828 295 D CB -0.519 40.376 40.800 0.159 0.000 0.967 295 D HN 0.203 nan 8.370 nan 0.000 0.464 296 V N 0.966 121.021 119.914 0.234 0.000 2.255 296 V HA -0.223 3.897 4.120 0.000 0.000 0.247 296 V C 2.732 178.921 176.094 0.158 0.000 1.051 296 V CA 1.163 63.612 62.300 0.248 0.000 1.018 296 V CB -0.564 31.372 31.823 0.188 0.000 0.641 296 V HN 0.048 nan 8.190 nan 0.000 0.445 297 V N -0.298 119.697 119.914 0.135 0.000 2.287 297 V HA -0.287 3.833 4.120 0.000 0.000 0.248 297 V C 2.587 178.717 176.094 0.059 0.000 1.053 297 V CA 2.326 64.692 62.300 0.110 0.000 1.027 297 V CB -0.809 31.117 31.823 0.171 0.000 0.646 297 V HN 0.452 nan 8.190 nan 0.000 0.447 298 R N -0.420 120.076 120.500 -0.007 0.000 2.096 298 R HA -0.269 4.071 4.340 0.000 0.000 0.240 298 R C 2.468 178.731 176.300 -0.062 0.000 1.139 298 R CA 2.447 58.487 56.100 -0.099 0.000 0.952 298 R CB -0.249 29.894 30.300 -0.262 0.000 0.854 298 R HN 0.631 nan 8.270 nan 0.000 0.436 299 Q N -0.750 119.028 119.800 -0.036 0.000 2.137 299 Q HA -0.108 4.233 4.340 0.000 0.000 0.198 299 Q C 2.029 178.047 176.000 0.030 0.000 0.960 299 Q CA 1.360 57.139 55.803 -0.041 0.000 0.847 299 Q CB 0.134 28.792 28.738 -0.134 0.000 0.915 299 Q HN 0.427 nan 8.270 nan 0.000 0.448 300 C N 0.782 120.136 119.300 0.090 0.000 2.450 300 C HA 0.054 4.514 4.460 0.000 0.000 0.279 300 C C 1.674 176.686 174.990 0.036 0.000 1.335 300 C CA 0.347 59.414 59.018 0.083 0.000 1.749 300 C CB -0.703 27.088 27.740 0.084 0.000 1.963 300 C HN 0.559 nan 8.230 nan 0.000 0.501 301 S N 0.244 115.957 115.700 0.022 0.000 2.672 301 S HA 0.531 5.001 4.470 0.000 0.000 0.276 301 S C 0.603 175.193 174.600 -0.018 0.000 1.207 301 S CA 0.203 58.406 58.200 0.005 0.000 1.002 301 S CB 1.320 64.526 63.200 0.010 0.000 0.998 301 S HN 0.419 nan 8.310 nan 0.000 0.542 302 G N 0.607 109.390 108.800 -0.028 0.000 3.562 302 G HA2 0.388 4.348 3.960 0.000 0.000 0.279 302 G HA3 0.388 4.348 3.960 0.000 0.000 0.279 302 G C -0.025 174.819 174.900 -0.093 0.000 1.314 302 G CA -0.549 44.523 45.100 -0.047 0.000 1.189 302 G HN 0.673 nan 8.290 nan 0.000 0.562 303 V N 2.123 121.958 119.914 -0.131 0.000 2.583 303 V HA 0.154 4.274 4.120 0.000 0.000 0.302 303 V C 1.107 176.943 176.094 -0.429 0.000 1.033 303 V CA 0.798 62.938 62.300 -0.266 0.000 1.194 303 V CB -0.378 31.270 31.823 -0.292 0.000 0.879 303 V HN 0.573 nan 8.190 nan 0.000 0.482 304 T N 2.879 117.142 114.554 -0.486 0.000 2.940 304 T HA 0.839 5.190 4.350 0.000 0.000 0.288 304 T C -0.742 173.510 174.700 -0.746 0.000 1.045 304 T CA -0.687 61.140 62.100 -0.455 0.000 1.018 304 T CB 1.826 70.609 68.868 -0.141 0.000 1.151 304 T HN 0.182 nan 8.240 nan 0.000 0.529 305 F N 0.000 119.989 119.950 0.066 0.000 2.286 305 F HA 0.000 4.527 4.527 0.001 0.000 0.279 305 F CA 0.000 58.045 58.000 0.075 0.000 1.383 305 F CB 0.000 39.052 39.000 0.087 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574