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 3mgg_1_A DATA FIRST_RESID 21 DATA SEQUENCE ETLEKLLHHD TVYPPGAKVL EAGCGIGAQT VILAKNNPDA EITSIDISPE DATA SEQUENCE SLEKARENTE KNGIKNVKFL QANIFSLPFE DSSFDHIFVC FVLEHLQSPE DATA SEQUENCE EALKSLKKVL KPGGTITVIE GDHGSCYFHP EGKKAIEAWN CLIRVQAYXK DATA SEQUENCE GNSLVGRQIY PLLQESGFEK IRVEPRXVYI DSSKPELVDG FILKTIIPXV DATA SEQUENCE EGVKEQSLKX QIIKEEEWEK GIEELHKTAE HGGTFCYTFF KGWGTK 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.622 176.600 0.037 0.000 1.382 21 E CA 0.000 56.421 56.400 0.036 0.000 0.976 21 E CB 0.000 nan 29.700 nan 0.000 0.812 22 T N 1.015 115.583 114.554 0.024 0.000 2.833 22 T HA -0.035 4.314 4.350 -0.002 0.000 0.269 22 T C 1.853 176.563 174.700 0.018 0.000 1.054 22 T CA 1.382 63.490 62.100 0.013 0.000 1.135 22 T CB -0.143 68.722 68.868 -0.006 0.000 0.869 22 T HN 0.364 nan 8.240 nan 0.000 0.466 23 L N 1.152 122.391 121.223 0.026 0.000 2.072 23 L HA 0.008 4.346 4.340 -0.002 0.000 0.205 23 L C 2.588 179.497 176.870 0.064 0.000 1.079 23 L CA 1.749 56.600 54.840 0.019 0.000 0.752 23 L CB -1.017 41.081 42.059 0.064 0.000 0.906 23 L HN 0.416 nan 8.230 nan 0.000 0.436 24 E N 0.115 120.385 120.200 0.117 0.000 2.077 24 E HA -0.292 4.056 4.350 -0.002 0.000 0.193 24 E C 2.221 178.941 176.600 0.200 0.000 0.989 24 E CA 1.565 58.089 56.400 0.206 0.000 0.800 24 E CB 0.036 29.809 29.700 0.122 0.000 0.746 24 E HN 0.327 nan 8.360 nan 0.000 0.452 25 K N 0.130 120.603 120.400 0.122 0.000 2.103 25 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 25 K C 2.332 179.039 176.600 0.179 0.000 1.052 25 K CA 0.819 57.187 56.287 0.135 0.000 0.945 25 K CB -0.116 32.420 32.500 0.061 0.000 0.722 25 K HN 0.170 nan 8.250 nan 0.000 0.443 26 L N 1.340 122.619 121.223 0.094 0.000 2.012 26 L HA -0.146 4.192 4.340 -0.002 0.000 0.210 26 L C 1.782 178.677 176.870 0.042 0.000 1.073 26 L CA 1.710 56.603 54.840 0.088 0.000 0.748 26 L CB -0.167 41.897 42.059 0.010 0.000 0.891 26 L HN 0.206 nan 8.230 nan 0.000 0.431 27 L N -1.984 119.155 121.223 -0.141 0.000 2.354 27 L HA 0.023 4.361 4.340 -0.002 0.000 0.212 27 L C 1.764 178.286 176.870 -0.580 0.000 1.091 27 L CA 0.247 54.828 54.840 -0.433 0.000 0.828 27 L CB -0.426 41.201 42.059 -0.721 0.000 0.973 27 L HN 0.377 nan 8.230 nan 0.000 0.461 28 H N -2.148 116.915 119.070 -0.013 0.000 2.986 28 H HA 0.059 4.614 4.556 -0.002 0.000 0.267 28 H C 1.942 177.229 175.328 -0.068 0.000 1.072 28 H CA 0.499 56.522 56.048 -0.041 0.000 1.202 28 H CB 0.237 29.981 29.762 -0.029 0.000 1.535 28 H HN 0.495 nan 8.280 nan 0.000 0.522 29 H N 1.895 121.003 119.070 0.064 0.000 2.353 29 H HA -0.145 4.410 4.556 -0.003 0.000 0.298 29 H C 1.322 176.657 175.328 0.011 0.000 1.103 29 H CA 1.983 58.050 56.048 0.032 0.000 1.293 29 H CB -0.188 29.586 29.762 0.019 0.000 1.372 29 H HN 0.287 nan 8.280 nan 0.000 0.501 30 D N 0.744 120.763 120.400 -0.635 0.000 2.339 30 D HA -0.046 4.593 4.640 -0.002 0.000 0.217 30 D C 0.241 176.429 176.300 -0.186 0.000 1.050 30 D CA 0.589 54.384 54.000 -0.342 0.000 0.856 30 D CB -0.643 39.907 40.800 -0.416 0.000 0.922 30 D HN 0.556 nan 8.370 nan 0.000 0.518 31 T N -0.464 113.987 114.554 -0.170 0.000 3.162 31 T HA 0.477 4.826 4.350 -0.002 0.000 0.316 31 T C -0.138 174.319 174.700 -0.404 0.000 1.182 31 T CA -0.711 61.232 62.100 -0.262 0.000 1.015 31 T CB 0.493 69.283 68.868 -0.130 0.000 1.089 31 T HN -0.112 nan 8.240 nan 0.000 0.646 32 V N 4.073 123.714 119.914 -0.455 0.000 2.482 32 V HA 0.397 4.515 4.120 -0.002 0.000 0.295 32 V C -1.041 174.815 176.094 -0.396 0.000 1.026 32 V CA -1.127 60.971 62.300 -0.337 0.000 0.856 32 V CB 0.763 32.491 31.823 -0.158 0.000 1.001 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 Y N 4.458 124.688 120.300 -0.117 0.000 2.374 33 Y HA 0.575 5.123 4.550 -0.002 0.000 0.322 33 Y C -1.761 174.098 175.900 -0.068 0.000 1.275 33 Y CA -2.544 55.465 58.100 -0.153 0.000 1.307 33 Y CB 0.398 38.746 38.460 -0.186 0.000 1.282 33 Y HN 0.432 nan 8.280 nan 0.000 0.509 34 P HA 0.118 nan 4.420 nan 0.000 0.269 34 P C -2.601 174.753 177.300 0.091 0.000 1.215 34 P CA -0.959 62.201 63.100 0.100 0.000 0.780 34 P CB -0.039 31.732 31.700 0.118 0.000 0.898 35 P HA 0.112 nan 4.420 nan 0.000 0.268 35 P C 0.867 178.191 177.300 0.041 0.000 1.204 35 P CA 0.976 64.101 63.100 0.041 0.000 0.768 35 P CB 0.185 31.900 31.700 0.026 0.000 0.842 36 G N 1.686 110.505 108.800 0.031 0.000 2.179 36 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.260 36 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.260 36 G C 0.460 175.375 174.900 0.025 0.000 0.977 36 G CA -0.022 45.090 45.100 0.021 0.000 0.641 36 G HN 0.853 nan 8.290 nan 0.000 0.533 37 A N 0.151 123.002 122.820 0.051 0.000 2.477 37 A HA 0.552 4.870 4.320 -0.002 0.000 0.246 37 A C 0.617 178.210 177.584 0.015 0.000 1.078 37 A CA 0.533 52.608 52.037 0.063 0.000 0.770 37 A CB 0.260 19.348 19.000 0.147 0.000 1.011 37 A HN 0.433 nan 8.150 nan 0.000 0.494 38 K N 1.853 122.257 120.400 0.007 0.000 2.267 38 K HA 0.437 4.756 4.320 -0.002 0.000 0.282 38 K C -1.135 175.507 176.600 0.070 0.000 1.078 38 K CA -0.194 56.109 56.287 0.026 0.000 0.903 38 K CB 1.148 33.636 32.500 -0.020 0.000 1.111 38 K HN 0.401 nan 8.250 nan 0.000 0.475 39 V N 4.632 124.543 119.914 -0.005 0.000 2.495 39 V HA 0.286 4.405 4.120 -0.002 0.000 0.298 39 V C -0.729 175.238 176.094 -0.211 0.000 1.031 39 V CA -1.054 61.161 62.300 -0.142 0.000 0.871 39 V CB 1.537 33.188 31.823 -0.287 0.000 0.988 39 V HN 0.534 nan 8.190 nan 0.000 0.432 40 L N 4.359 125.313 121.223 -0.449 0.000 2.272 40 L HA 0.541 4.879 4.340 -0.002 0.000 0.289 40 L C 0.025 176.715 176.870 -0.300 0.000 1.032 40 L CA 0.139 54.561 54.840 -0.697 0.000 0.810 40 L CB 1.280 42.431 42.059 -1.513 0.000 1.205 40 L HN 0.814 nan 8.230 nan 0.000 0.422 41 E N 4.363 124.467 120.200 -0.160 0.000 2.046 41 E HA 0.389 4.738 4.350 -0.002 0.000 0.279 41 E C 0.719 177.313 176.600 -0.009 0.000 0.989 41 E CA 0.194 56.611 56.400 0.027 0.000 0.798 41 E CB 1.418 31.167 29.700 0.081 0.000 1.086 41 E HN 0.919 nan 8.360 nan 0.000 0.399 42 A N 3.908 126.712 122.820 -0.027 0.000 1.869 42 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 42 A C 1.319 178.911 177.584 0.013 0.000 1.203 42 A CA 1.673 53.687 52.037 -0.039 0.000 0.638 42 A CB -0.396 18.560 19.000 -0.073 0.000 0.831 42 A HN 0.625 nan 8.150 nan 0.000 0.450 43 G N -1.875 106.950 108.800 0.041 0.000 3.764 43 G HA2 0.351 4.310 3.960 -0.002 0.000 0.333 43 G HA3 0.351 4.310 3.960 -0.002 0.000 0.333 43 G C 0.525 175.497 174.900 0.120 0.000 1.551 43 G CA 0.368 45.514 45.100 0.077 0.000 0.995 43 G HN 0.925 nan 8.290 nan 0.000 0.485 44 C N 0.784 120.172 119.300 0.148 0.000 2.437 44 C HA 0.390 4.848 4.460 -0.002 0.000 0.283 44 C C 2.403 177.490 174.990 0.162 0.000 1.424 44 C CA 0.572 59.704 59.018 0.189 0.000 1.782 44 C CB -1.146 26.764 27.740 0.283 0.000 1.833 44 C HN 1.453 nan 8.230 nan 0.000 0.532 45 G N 1.543 110.417 108.800 0.123 0.000 2.660 45 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.321 45 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.321 45 G C 0.291 175.218 174.900 0.045 0.000 1.246 45 G CA 0.797 45.947 45.100 0.083 0.000 1.000 45 G HN 0.572 nan 8.290 nan 0.000 0.550 46 I N 3.318 123.915 120.570 0.045 0.000 3.735 46 I HA 0.393 4.562 4.170 -0.002 0.000 0.310 46 I C 2.145 178.269 176.117 0.011 0.000 1.270 46 I CA 1.753 63.055 61.300 0.004 0.000 1.207 46 I CB -0.014 37.995 38.000 0.016 0.000 1.013 46 I HN 1.892 nan 8.210 nan 0.000 0.452 47 G N 0.007 108.852 108.800 0.075 0.000 2.143 47 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.249 47 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.249 47 G C 1.365 176.331 174.900 0.109 0.000 0.981 47 G CA 0.573 45.750 45.100 0.129 0.000 0.665 47 G HN 0.528 nan 8.290 nan 0.000 0.528 48 A N -0.618 122.265 122.820 0.104 0.000 1.908 48 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 48 A C 2.216 179.844 177.584 0.073 0.000 1.181 48 A CA 2.452 54.547 52.037 0.097 0.000 0.627 48 A CB -0.243 18.838 19.000 0.135 0.000 0.818 48 A HN 0.560 nan 8.150 nan 0.000 0.445 49 Q N -1.161 118.696 119.800 0.095 0.000 2.354 49 Q HA 0.057 4.396 4.340 -0.002 0.000 0.203 49 Q C 2.030 178.001 176.000 -0.048 0.000 0.933 49 Q CA 1.319 57.124 55.803 0.003 0.000 0.901 49 Q CB -0.427 28.399 28.738 0.147 0.000 1.007 49 Q HN 0.653 nan 8.270 nan 0.000 0.495 50 T N -0.145 114.436 114.554 0.045 0.000 2.684 50 T HA -0.142 4.206 4.350 -0.002 0.000 0.267 50 T C 1.850 176.538 174.700 -0.020 0.000 1.036 50 T CA 1.502 63.622 62.100 0.034 0.000 1.148 50 T CB -0.371 68.609 68.868 0.187 0.000 0.863 50 T HN 0.053 nan 8.240 nan 0.000 0.436 51 V N 1.443 121.363 119.914 0.009 0.000 2.287 51 V HA -0.177 3.941 4.120 -0.002 0.000 0.248 51 V C 2.394 178.446 176.094 -0.071 0.000 1.053 51 V CA 1.605 63.899 62.300 -0.011 0.000 1.027 51 V CB -0.661 31.167 31.823 0.008 0.000 0.646 51 V HN 0.495 nan 8.190 nan 0.000 0.447 52 I N -0.781 119.710 120.570 -0.132 0.000 2.202 52 I HA -0.231 3.937 4.170 -0.002 0.000 0.242 52 I C 2.398 178.384 176.117 -0.217 0.000 1.091 52 I CA 1.320 62.501 61.300 -0.199 0.000 1.368 52 I CB -0.406 37.363 38.000 -0.385 0.000 1.058 52 I HN 0.297 nan 8.210 nan 0.000 0.410 53 L N 1.234 122.291 121.223 -0.277 0.000 2.046 53 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 53 L C 2.554 179.319 176.870 -0.175 0.000 1.077 53 L CA 2.165 56.823 54.840 -0.303 0.000 0.747 53 L CB -0.682 41.123 42.059 -0.422 0.000 0.896 53 L HN 0.197 nan 8.230 nan 0.000 0.432 54 A N -0.869 121.873 122.820 -0.129 0.000 1.898 54 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 54 A C 2.305 179.852 177.584 -0.061 0.000 1.181 54 A CA 1.751 53.737 52.037 -0.084 0.000 0.620 54 A CB -0.453 18.507 19.000 -0.066 0.000 0.819 54 A HN 0.492 nan 8.150 nan 0.000 0.442 55 K N -0.350 120.014 120.400 -0.061 0.000 2.148 55 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 55 K C 1.335 177.910 176.600 -0.042 0.000 1.050 55 K CA 1.185 57.447 56.287 -0.042 0.000 0.942 55 K CB -0.145 32.333 32.500 -0.036 0.000 0.724 55 K HN 0.334 nan 8.250 nan 0.000 0.446 56 N N 1.057 119.720 118.700 -0.062 0.000 2.409 56 N HA -0.053 4.686 4.740 -0.002 0.000 0.179 56 N C -0.286 175.195 175.510 -0.049 0.000 1.032 56 N CA 0.841 53.858 53.050 -0.056 0.000 0.898 56 N CB 0.133 38.573 38.487 -0.079 0.000 0.971 56 N HN 0.158 nan 8.380 nan 0.000 0.441 57 N N -0.395 118.279 118.700 -0.044 0.000 2.765 57 N HA 0.236 4.974 4.740 -0.002 0.000 0.277 57 N C -2.239 173.263 175.510 -0.014 0.000 1.750 57 N CA -1.021 52.021 53.050 -0.013 0.000 0.827 57 N CB 1.875 40.379 38.487 0.028 0.000 1.200 57 N HN -0.017 nan 8.380 nan 0.000 0.494 58 P HA -0.092 nan 4.420 nan 0.000 0.219 58 P C 0.096 177.391 177.300 -0.009 0.000 1.146 58 P CA 1.198 64.290 63.100 -0.014 0.000 0.808 58 P CB 0.321 32.015 31.700 -0.011 0.000 0.779 59 D N -1.583 118.817 120.400 -0.001 0.000 2.340 59 D HA 0.211 4.850 4.640 -0.002 0.000 0.217 59 D C 0.690 176.994 176.300 0.007 0.000 1.081 59 D CA 0.001 54.003 54.000 0.003 0.000 0.842 59 D CB -0.218 40.587 40.800 0.008 0.000 0.934 59 D HN 0.073 nan 8.370 nan 0.000 0.511 60 A N 0.375 123.199 122.820 0.007 0.000 2.286 60 A HA 0.372 4.691 4.320 -0.002 0.000 0.286 60 A C 0.199 177.772 177.584 -0.019 0.000 1.097 60 A CA -0.382 51.658 52.037 0.006 0.000 0.821 60 A CB 0.734 19.745 19.000 0.018 0.000 1.076 60 A HN -0.028 nan 8.150 nan 0.000 0.490 61 E N 1.098 121.284 120.200 -0.022 0.000 2.028 61 E HA 0.346 4.695 4.350 -0.002 0.000 0.266 61 E C -1.098 175.477 176.600 -0.042 0.000 0.962 61 E CA 0.028 56.409 56.400 -0.031 0.000 0.784 61 E CB 0.662 30.348 29.700 -0.023 0.000 1.114 61 E HN 0.520 nan 8.360 nan 0.000 0.414 62 I N 2.491 123.016 120.570 -0.076 0.000 2.331 62 I HA 0.169 4.338 4.170 -0.002 0.000 0.292 62 I C 0.175 176.211 176.117 -0.135 0.000 0.998 62 I CA -0.265 60.967 61.300 -0.113 0.000 1.267 62 I CB 1.499 39.410 38.000 -0.148 0.000 1.386 62 I HN 0.216 nan 8.210 nan 0.000 0.476 63 T N 4.629 119.112 114.554 -0.118 0.000 2.772 63 T HA 0.312 4.660 4.350 -0.002 0.000 0.288 63 T C -0.164 174.444 174.700 -0.152 0.000 0.994 63 T CA -0.469 61.568 62.100 -0.106 0.000 0.951 63 T CB 0.951 69.803 68.868 -0.028 0.000 0.933 63 T HN 0.483 nan 8.240 nan 0.000 0.447 64 S N 3.869 119.477 115.700 -0.153 0.000 2.456 64 S HA 0.625 5.093 4.470 -0.002 0.000 0.316 64 S C 0.143 174.819 174.600 0.127 0.000 1.089 64 S CA -0.837 57.332 58.200 -0.051 0.000 1.101 64 S CB 0.277 63.396 63.200 -0.135 0.000 0.995 64 S HN 0.724 nan 8.310 nan 0.000 0.468 65 I N 0.173 120.820 120.570 0.129 0.000 2.750 65 I HA 0.900 5.068 4.170 -0.002 0.000 0.308 65 I C -0.813 175.391 176.117 0.144 0.000 1.016 65 I CA -0.751 60.651 61.300 0.169 0.000 1.098 65 I CB 2.189 40.296 38.000 0.179 0.000 1.279 65 I HN 0.444 nan 8.210 nan 0.000 0.454 66 D N 1.988 122.465 120.400 0.127 0.000 2.663 66 D HA 0.293 4.931 4.640 -0.002 0.000 0.233 66 D C -0.063 176.278 176.300 0.068 0.000 1.240 66 D CA -0.613 53.441 54.000 0.090 0.000 0.774 66 D CB 2.417 43.269 40.800 0.087 0.000 1.443 66 D HN 0.635 nan 8.370 nan 0.000 0.441 67 I N 1.355 121.955 120.570 0.051 0.000 2.676 67 I HA 0.099 4.268 4.170 -0.002 0.000 0.259 67 I C 0.349 176.485 176.117 0.032 0.000 1.194 67 I CA 0.985 62.310 61.300 0.042 0.000 1.473 67 I CB 0.070 38.096 38.000 0.043 0.000 1.096 67 I HN 0.243 nan 8.210 nan 0.000 0.443 68 S N 0.129 115.845 115.700 0.026 0.000 2.429 68 S HA 0.388 4.856 4.470 -0.002 0.000 0.302 68 S C -1.634 172.970 174.600 0.007 0.000 1.115 68 S CA -1.442 56.765 58.200 0.012 0.000 1.095 68 S CB 1.076 64.277 63.200 0.001 0.000 0.987 68 S HN -0.060 nan 8.310 nan 0.000 0.474 69 P HA -0.061 nan 4.420 nan 0.000 0.217 69 P C 0.991 178.277 177.300 -0.023 0.000 1.150 69 P CA 1.022 64.121 63.100 -0.002 0.000 0.832 69 P CB 0.198 31.900 31.700 0.003 0.000 0.787 70 E N -0.764 119.423 120.200 -0.022 0.000 2.072 70 E HA -0.107 4.241 4.350 -0.002 0.000 0.191 70 E C 2.051 178.621 176.600 -0.050 0.000 0.985 70 E CA 1.165 57.546 56.400 -0.032 0.000 0.801 70 E CB -0.421 29.265 29.700 -0.023 0.000 0.750 70 E HN 0.184 nan 8.360 nan 0.000 0.452 71 S N 0.963 116.637 115.700 -0.043 0.000 2.382 71 S HA -0.087 4.381 4.470 -0.002 0.000 0.228 71 S C 2.007 176.538 174.600 -0.116 0.000 1.027 71 S CA 0.693 58.860 58.200 -0.055 0.000 0.991 71 S CB -0.124 63.062 63.200 -0.023 0.000 0.823 71 S HN 0.191 nan 8.310 nan 0.000 0.469 72 L N 1.001 122.155 121.223 -0.115 0.000 2.131 72 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 72 L C 2.649 179.330 176.870 -0.314 0.000 1.092 72 L CA 1.148 55.855 54.840 -0.222 0.000 0.759 72 L CB -0.426 41.590 42.059 -0.072 0.000 0.903 72 L HN 0.254 nan 8.230 nan 0.000 0.435 73 E N 0.844 120.940 120.200 -0.174 0.000 2.107 73 E HA -0.176 4.172 4.350 -0.002 0.000 0.191 73 E C 2.049 178.548 176.600 -0.168 0.000 0.982 73 E CA 1.387 57.700 56.400 -0.145 0.000 0.809 73 E CB 0.077 29.731 29.700 -0.077 0.000 0.756 73 E HN 0.277 nan 8.360 nan 0.000 0.459 74 K N -0.253 120.056 120.400 -0.152 0.000 2.155 74 K HA 0.034 4.352 4.320 -0.002 0.000 0.203 74 K C 2.075 178.567 176.600 -0.180 0.000 1.052 74 K CA 0.883 57.095 56.287 -0.125 0.000 0.948 74 K CB -0.056 32.396 32.500 -0.081 0.000 0.728 74 K HN 0.147 nan 8.250 nan 0.000 0.448 75 A N 1.620 124.247 122.820 -0.323 0.000 1.930 75 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 75 A C 2.109 179.356 177.584 -0.562 0.000 1.175 75 A CA 1.313 53.073 52.037 -0.461 0.000 0.627 75 A CB -0.317 18.231 19.000 -0.753 0.000 0.815 75 A HN 0.098 nan 8.150 nan 0.000 0.443 76 R N 0.604 120.698 120.500 -0.676 0.000 2.073 76 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 76 R C 1.838 178.101 176.300 -0.063 0.000 1.134 76 R CA 2.191 58.123 56.100 -0.279 0.000 0.952 76 R CB -0.664 29.536 30.300 -0.166 0.000 0.850 76 R HN 0.680 nan 8.270 nan 0.000 0.433 77 E N -0.304 119.843 120.200 -0.088 0.000 2.110 77 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 77 E C 1.626 178.220 176.600 -0.010 0.000 0.988 77 E CA 1.151 57.531 56.400 -0.033 0.000 0.804 77 E CB -0.240 29.436 29.700 -0.040 0.000 0.745 77 E HN 0.319 nan 8.360 nan 0.000 0.458 78 N N 0.547 119.235 118.700 -0.020 0.000 2.106 78 N HA -0.131 4.607 4.740 -0.002 0.000 0.188 78 N C 1.961 177.503 175.510 0.052 0.000 1.029 78 N CA 2.090 55.148 53.050 0.013 0.000 0.848 78 N CB -0.284 38.209 38.487 0.010 0.000 1.007 78 N HN 0.234 nan 8.380 nan 0.000 0.423 79 T N -1.735 112.882 114.554 0.104 0.000 2.821 79 T HA 0.007 4.356 4.350 -0.002 0.000 0.267 79 T C 1.515 176.269 174.700 0.091 0.000 1.046 79 T CA 0.783 62.966 62.100 0.138 0.000 1.139 79 T CB -0.216 68.816 68.868 0.273 0.000 0.871 79 T HN 0.049 nan 8.240 nan 0.000 0.454 80 E N 1.630 121.878 120.200 0.080 0.000 2.072 80 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 80 E C 2.108 178.730 176.600 0.036 0.000 0.985 80 E CA 0.957 57.390 56.400 0.055 0.000 0.801 80 E CB -0.365 29.363 29.700 0.045 0.000 0.750 80 E HN 0.642 nan 8.360 nan 0.000 0.452 81 K N 0.721 121.139 120.400 0.030 0.000 2.211 81 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 81 K C 1.096 177.709 176.600 0.021 0.000 1.047 81 K CA 0.902 57.201 56.287 0.021 0.000 0.935 81 K CB 0.104 32.613 32.500 0.016 0.000 0.728 81 K HN -0.005 nan 8.250 nan 0.000 0.452 82 N N -0.207 118.509 118.700 0.027 0.000 2.235 82 N HA 0.029 4.768 4.740 -0.002 0.000 0.209 82 N C 0.219 175.741 175.510 0.020 0.000 1.122 82 N CA 0.728 53.791 53.050 0.021 0.000 0.845 82 N CB 1.167 39.667 38.487 0.022 0.000 1.004 82 N HN 0.381 nan 8.380 nan 0.000 0.499 83 G N 1.721 110.535 108.800 0.023 0.000 2.203 83 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.263 83 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.263 83 G C 0.171 175.082 174.900 0.019 0.000 1.012 83 G CA 0.046 45.158 45.100 0.020 0.000 0.749 83 G HN 0.355 nan 8.290 nan 0.000 0.512 84 I N -0.241 120.344 120.570 0.026 0.000 2.529 84 I HA 0.217 4.386 4.170 -0.002 0.000 0.284 84 I C 1.251 177.379 176.117 0.018 0.000 1.082 84 I CA -0.059 61.252 61.300 0.018 0.000 1.406 84 I CB 1.028 39.042 38.000 0.023 0.000 1.405 84 I HN -0.094 nan 8.210 nan 0.000 0.548 85 K N 4.230 124.631 120.400 0.002 0.000 2.440 85 K HA 0.114 4.433 4.320 -0.002 0.000 0.207 85 K C 0.488 177.078 176.600 -0.018 0.000 1.112 85 K CA 0.196 56.483 56.287 -0.000 0.000 1.036 85 K CB 0.241 32.742 32.500 0.002 0.000 0.935 85 K HN 0.658 nan 8.250 nan 0.000 0.564 86 N N 0.543 119.221 118.700 -0.036 0.000 2.321 86 N HA 0.037 4.776 4.740 -0.002 0.000 0.242 86 N C -0.445 175.006 175.510 -0.098 0.000 1.141 86 N CA -0.151 52.867 53.050 -0.053 0.000 0.864 86 N CB 0.460 38.921 38.487 -0.043 0.000 1.100 86 N HN -0.272 nan 8.380 nan 0.000 0.510 87 V N 0.619 120.449 119.914 -0.140 0.000 2.487 87 V HA 0.348 4.467 4.120 -0.002 0.000 0.298 87 V C -0.302 175.596 176.094 -0.326 0.000 1.028 87 V CA -0.822 61.303 62.300 -0.291 0.000 0.860 87 V CB 2.006 33.561 31.823 -0.447 0.000 0.991 87 V HN 0.076 nan 8.190 nan 0.000 0.427 88 K N 4.464 124.680 120.400 -0.308 0.000 2.307 88 K HA 0.567 4.886 4.320 -0.002 0.000 0.263 88 K C -1.392 175.067 176.600 -0.235 0.000 0.973 88 K CA -0.368 55.816 56.287 -0.171 0.000 0.846 88 K CB 1.555 34.032 32.500 -0.038 0.000 1.100 88 K HN 0.434 nan 8.250 nan 0.000 0.438 89 F N 3.698 123.681 119.950 0.055 0.000 2.391 89 F HA 0.293 4.818 4.527 -0.003 0.000 0.359 89 F C -0.248 175.597 175.800 0.076 0.000 1.122 89 F CA -0.702 57.334 58.000 0.060 0.000 1.120 89 F CB 0.560 39.586 39.000 0.043 0.000 1.142 89 F HN 0.150 nan 8.300 nan 0.000 0.483 90 L N 3.321 124.703 121.223 0.265 0.000 2.365 90 L HA 0.396 4.735 4.340 -0.002 0.000 0.273 90 L C -0.241 176.734 176.870 0.174 0.000 1.000 90 L CA -0.819 54.146 54.840 0.209 0.000 0.819 90 L CB 1.616 43.824 42.059 0.250 0.000 1.284 90 L HN 0.425 nan 8.230 nan 0.000 0.418 91 Q N 2.668 122.536 119.800 0.114 0.000 2.288 91 Q HA 0.717 5.056 4.340 -0.002 0.000 0.258 91 Q C -1.202 174.830 176.000 0.053 0.000 0.957 91 Q CA -0.085 55.765 55.803 0.079 0.000 0.919 91 Q CB 1.348 30.116 28.738 0.050 0.000 1.185 91 Q HN 0.768 nan 8.270 nan 0.000 0.408 92 A N 4.589 127.442 122.820 0.056 0.000 2.612 92 A HA 0.483 4.802 4.320 -0.002 0.000 0.293 92 A C -1.383 176.219 177.584 0.031 0.000 1.075 92 A CA -0.796 51.254 52.037 0.021 0.000 0.680 92 A CB 1.513 20.532 19.000 0.032 0.000 1.279 92 A HN 0.713 nan 8.150 nan 0.000 0.411 93 N N 1.285 119.995 118.700 0.016 0.000 2.446 93 N HA 0.350 5.089 4.740 -0.002 0.000 0.265 93 N C 0.838 176.345 175.510 -0.005 0.000 0.975 93 N CA -0.560 52.510 53.050 0.033 0.000 0.928 93 N CB 0.973 39.502 38.487 0.069 0.000 1.160 93 N HN 0.592 nan 8.380 nan 0.000 0.495 94 I N 2.244 122.753 120.570 -0.102 0.000 2.236 94 I HA -0.299 3.869 4.170 -0.002 0.000 0.249 94 I C 0.925 176.867 176.117 -0.293 0.000 1.102 94 I CA 1.409 62.557 61.300 -0.253 0.000 1.365 94 I CB -0.190 37.524 38.000 -0.476 0.000 1.051 94 I HN 0.451 nan 8.210 nan 0.000 0.420 95 F N 0.577 120.550 119.950 0.039 0.000 2.780 95 F HA -0.007 4.519 4.527 -0.003 0.000 0.299 95 F C 1.304 177.118 175.800 0.024 0.000 1.146 95 F CA 0.238 58.256 58.000 0.031 0.000 1.428 95 F CB -0.228 38.785 39.000 0.023 0.000 1.115 95 F HN 0.045 nan 8.300 nan 0.000 0.583 96 S N -0.436 115.346 115.700 0.136 0.000 2.606 96 S HA 0.376 4.845 4.470 -0.002 0.000 0.156 96 S C -0.544 174.068 174.600 0.020 0.000 1.308 96 S CA -0.704 57.544 58.200 0.080 0.000 1.228 96 S CB -0.907 62.338 63.200 0.075 0.000 1.568 96 S HN 0.034 nan 8.310 nan 0.000 0.397 97 L N 2.578 123.814 121.223 0.022 0.000 2.461 97 L HA 0.298 4.636 4.340 -0.002 0.000 0.272 97 L C -0.623 176.175 176.870 -0.119 0.000 1.197 97 L CA -1.267 53.559 54.840 -0.025 0.000 0.836 97 L CB 0.363 42.504 42.059 0.137 0.000 1.105 97 L HN 0.311 nan 8.230 nan 0.000 0.477 98 P HA 0.019 nan 4.420 nan 0.000 0.239 98 P C 0.088 177.211 177.300 -0.295 0.000 1.188 98 P CA 0.289 63.175 63.100 -0.357 0.000 0.794 98 P CB 0.279 31.701 31.700 -0.462 0.000 0.937 99 F N 1.756 121.759 119.950 0.089 0.000 2.450 99 F HA 0.148 4.673 4.527 -0.002 0.000 0.339 99 F C 1.353 177.174 175.800 0.035 0.000 1.146 99 F CA -0.601 57.445 58.000 0.077 0.000 1.267 99 F CB -0.243 38.882 39.000 0.207 0.000 1.178 99 F HN -0.201 nan 8.300 nan 0.000 0.585 100 E N 1.014 121.323 120.200 0.180 0.000 2.398 100 E HA 0.023 4.372 4.350 -0.002 0.000 0.263 100 E C -0.792 175.859 176.600 0.084 0.000 1.046 100 E CA -0.503 55.944 56.400 0.078 0.000 0.908 100 E CB 0.339 30.049 29.700 0.016 0.000 0.963 100 E HN 0.390 nan 8.360 nan 0.000 0.431 101 D N 0.968 121.405 120.400 0.062 0.000 2.423 101 D HA -0.015 4.623 4.640 -0.002 0.000 0.238 101 D C -0.058 176.259 176.300 0.028 0.000 1.142 101 D CA 0.294 54.330 54.000 0.061 0.000 0.884 101 D CB 0.634 41.459 40.800 0.041 0.000 1.199 101 D HN 0.347 nan 8.370 nan 0.000 0.438 102 S N -0.213 115.510 115.700 0.037 0.000 3.628 102 S HA -0.176 4.292 4.470 -0.002 0.000 0.373 102 S C 0.989 175.562 174.600 -0.046 0.000 0.968 102 S CA 0.847 59.051 58.200 0.008 0.000 1.215 102 S CB -1.406 61.791 63.200 -0.005 0.000 0.912 102 S HN 0.588 nan 8.310 nan 0.000 0.495 103 S N -1.767 113.875 115.700 -0.096 0.000 2.520 103 S HA 0.434 4.902 4.470 -0.002 0.000 0.219 103 S C 0.130 174.462 174.600 -0.447 0.000 1.028 103 S CA -0.378 57.648 58.200 -0.289 0.000 0.921 103 S CB 0.232 63.188 63.200 -0.407 0.000 0.844 103 S HN 0.347 nan 8.310 nan 0.000 0.495 104 F N 2.661 122.541 119.950 -0.116 0.000 2.425 104 F HA 0.501 5.027 4.527 -0.002 0.000 0.331 104 F C 1.081 176.772 175.800 -0.182 0.000 1.085 104 F CA -1.128 56.776 58.000 -0.160 0.000 1.028 104 F CB 1.098 39.992 39.000 -0.178 0.000 1.177 104 F HN -0.084 nan 8.300 nan 0.000 0.487 105 D N -0.208 120.166 120.400 -0.042 0.000 2.194 105 D HA -0.042 4.597 4.640 -0.002 0.000 0.204 105 D C 0.314 176.196 176.300 -0.696 0.000 0.964 105 D CA 1.449 55.257 54.000 -0.320 0.000 0.846 105 D CB 0.190 40.837 40.800 -0.255 0.000 0.962 105 D HN 0.399 nan 8.370 nan 0.000 0.490 106 H N -1.012 118.017 119.070 -0.069 0.000 3.037 106 H HA 0.349 4.903 4.556 -0.002 0.000 0.355 106 H C -0.462 174.776 175.328 -0.149 0.000 1.263 106 H CA -0.622 55.347 56.048 -0.131 0.000 1.129 106 H CB 2.133 31.628 29.762 -0.444 0.000 1.861 106 H HN -0.191 nan 8.280 nan 0.000 0.546 107 I N 1.864 122.469 120.570 0.057 0.000 2.569 107 I HA 0.256 4.424 4.170 -0.002 0.000 0.296 107 I C -0.723 175.457 176.117 0.105 0.000 1.028 107 I CA -0.611 60.676 61.300 -0.022 0.000 1.082 107 I CB 1.914 39.891 38.000 -0.039 0.000 1.264 107 I HN 0.374 nan 8.210 nan 0.000 0.429 108 F N 6.072 125.970 119.950 -0.085 0.000 2.499 108 F HA 0.611 5.136 4.527 -0.002 0.000 0.333 108 F C -0.958 174.792 175.800 -0.084 0.000 1.138 108 F CA -0.598 57.380 58.000 -0.037 0.000 0.945 108 F CB 1.423 40.435 39.000 0.020 0.000 1.181 108 F HN 0.082 nan 8.300 nan 0.000 0.435 109 V N 5.924 125.457 119.914 -0.635 0.000 2.409 109 V HA 0.430 4.548 4.120 -0.002 0.000 0.291 109 V C -0.919 174.733 176.094 -0.736 0.000 1.020 109 V CA -0.759 61.240 62.300 -0.500 0.000 0.848 109 V CB 1.415 33.052 31.823 -0.311 0.000 0.990 109 V HN 0.920 nan 8.190 nan 0.000 0.430 110 C N 6.501 125.466 119.300 -0.558 0.000 2.432 110 C HA 0.693 5.151 4.460 -0.002 0.000 0.334 110 C C -0.154 174.629 174.990 -0.344 0.000 1.155 110 C CA -0.569 58.056 59.018 -0.656 0.000 1.335 110 C CB -0.233 27.092 27.740 -0.692 0.000 1.964 110 C HN 0.910 nan 8.230 nan 0.000 0.444 111 F N 3.772 123.718 119.950 -0.008 0.000 3.074 111 F HA -0.148 4.377 4.527 -0.002 0.000 0.287 111 F C 0.773 176.597 175.800 0.041 0.000 0.932 111 F CA 1.112 59.136 58.000 0.041 0.000 0.995 111 F CB -1.860 37.212 39.000 0.120 0.000 0.966 111 F HN 0.443 nan 8.300 nan 0.000 0.721 112 V N -0.923 119.065 119.914 0.123 0.000 3.013 112 V HA -0.006 4.112 4.120 -0.002 0.000 0.238 112 V C 2.114 178.248 176.094 0.066 0.000 1.161 112 V CA 0.883 63.255 62.300 0.119 0.000 1.170 112 V CB -0.027 31.817 31.823 0.035 0.000 0.917 112 V HN 0.410 nan 8.190 nan 0.000 0.478 113 L N 1.280 122.509 121.223 0.010 0.000 2.191 113 L HA -0.183 4.155 4.340 -0.002 0.000 0.212 113 L C 2.561 179.418 176.870 -0.022 0.000 1.103 113 L CA 2.037 56.879 54.840 0.003 0.000 0.769 113 L CB -0.764 41.286 42.059 -0.014 0.000 0.908 113 L HN 0.606 nan 8.230 nan 0.000 0.438 114 E N -0.824 119.316 120.200 -0.100 0.000 2.333 114 E HA -0.220 4.129 4.350 -0.002 0.000 0.198 114 E C 1.404 177.856 176.600 -0.246 0.000 1.007 114 E CA 1.138 57.413 56.400 -0.209 0.000 0.845 114 E CB -0.202 29.305 29.700 -0.322 0.000 0.766 114 E HN 0.587 nan 8.360 nan 0.000 0.507 115 H N 0.023 119.122 119.070 0.048 0.000 2.586 115 H HA 0.308 4.863 4.556 -0.002 0.000 0.273 115 H C 0.233 175.592 175.328 0.052 0.000 0.997 115 H CA -0.003 56.071 56.048 0.043 0.000 1.177 115 H CB 0.455 30.248 29.762 0.052 0.000 1.471 115 H HN 0.125 nan 8.280 nan 0.000 0.538 116 L N 2.092 123.402 121.223 0.145 0.000 2.307 116 L HA 0.177 4.515 4.340 -0.002 0.000 0.282 116 L C 1.624 178.552 176.870 0.097 0.000 1.051 116 L CA -0.335 54.594 54.840 0.147 0.000 0.804 116 L CB 1.785 43.947 42.059 0.172 0.000 1.197 116 L HN 0.146 nan 8.230 nan 0.000 0.431 117 Q N 0.330 120.180 119.800 0.084 0.000 2.424 117 Q HA 0.016 4.354 4.340 -0.002 0.000 0.204 117 Q C 0.632 176.658 176.000 0.044 0.000 0.933 117 Q CA 0.364 56.191 55.803 0.040 0.000 0.929 117 Q CB 0.480 29.222 28.738 0.007 0.000 1.037 117 Q HN 0.492 nan 8.270 nan 0.000 0.511 118 S N 1.817 117.571 115.700 0.089 0.000 2.235 118 S HA 0.260 4.728 4.470 -0.002 0.000 0.152 118 S C -1.964 172.743 174.600 0.178 0.000 1.649 118 S CA -1.417 56.843 58.200 0.100 0.000 1.277 118 S CB 0.950 64.178 63.200 0.047 0.000 1.299 118 S HN 0.149 nan 8.310 nan 0.000 0.388 119 P HA -0.142 nan 4.420 nan 0.000 0.217 119 P C 1.319 178.676 177.300 0.094 0.000 1.150 119 P CA 1.083 64.242 63.100 0.098 0.000 0.832 119 P CB 0.301 32.031 31.700 0.049 0.000 0.787 120 E N 0.952 121.202 120.200 0.084 0.000 2.058 120 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 120 E C 2.027 178.693 176.600 0.109 0.000 0.997 120 E CA 1.587 58.034 56.400 0.079 0.000 0.801 120 E CB -0.804 28.931 29.700 0.058 0.000 0.746 120 E HN 0.089 nan 8.360 nan 0.000 0.450 121 E N 0.032 120.322 120.200 0.151 0.000 2.150 121 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 121 E C 1.969 178.718 176.600 0.249 0.000 0.985 121 E CA 1.061 57.584 56.400 0.205 0.000 0.814 121 E CB -0.495 29.345 29.700 0.233 0.000 0.752 121 E HN 0.407 nan 8.360 nan 0.000 0.466 122 A N 1.106 124.064 122.820 0.230 0.000 1.902 122 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 122 A C 2.364 179.940 177.584 -0.012 0.000 1.181 122 A CA 1.024 53.031 52.037 -0.050 0.000 0.623 122 A CB -0.653 18.268 19.000 -0.131 0.000 0.818 122 A HN 0.190 nan 8.150 nan 0.000 0.443 123 L N -0.885 120.376 121.223 0.064 0.000 2.093 123 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 123 L C 2.557 179.531 176.870 0.174 0.000 1.085 123 L CA 1.609 56.529 54.840 0.134 0.000 0.755 123 L CB -0.417 41.747 42.059 0.175 0.000 0.904 123 L HN 0.347 nan 8.230 nan 0.000 0.435 124 K N -0.626 119.841 120.400 0.111 0.000 2.097 124 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 124 K C 2.433 179.064 176.600 0.053 0.000 1.050 124 K CA 1.484 57.803 56.287 0.053 0.000 0.938 124 K CB -0.198 32.330 32.500 0.047 0.000 0.718 124 K HN 0.114 nan 8.250 nan 0.000 0.442 125 S N 1.177 116.919 115.700 0.070 0.000 2.356 125 S HA -0.089 4.380 4.470 -0.002 0.000 0.223 125 S C 1.931 176.566 174.600 0.057 0.000 1.032 125 S CA 0.978 59.215 58.200 0.061 0.000 1.005 125 S CB -0.199 63.022 63.200 0.035 0.000 0.867 125 S HN 0.194 nan 8.310 nan 0.000 0.449 126 L N 1.123 122.377 121.223 0.052 0.000 2.083 126 L HA -0.057 4.282 4.340 -0.002 0.000 0.209 126 L C 2.697 179.645 176.870 0.129 0.000 1.083 126 L CA 1.446 56.330 54.840 0.073 0.000 0.752 126 L CB -0.438 41.650 42.059 0.049 0.000 0.899 126 L HN 0.339 nan 8.230 nan 0.000 0.433 127 K N 0.600 121.087 120.400 0.145 0.000 2.152 127 K HA -0.212 4.107 4.320 -0.002 0.000 0.206 127 K C 2.058 178.683 176.600 0.042 0.000 1.048 127 K CA 1.307 57.646 56.287 0.086 0.000 0.933 127 K CB 0.099 32.487 32.500 -0.188 0.000 0.721 127 K HN 0.232 nan 8.250 nan 0.000 0.447 128 K N 0.131 120.560 120.400 0.048 0.000 2.063 128 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 128 K C 1.783 178.438 176.600 0.092 0.000 1.048 128 K CA 1.667 57.986 56.287 0.053 0.000 0.928 128 K CB -0.015 32.521 32.500 0.061 0.000 0.713 128 K HN 0.182 nan 8.250 nan 0.000 0.442 129 V N -0.583 119.421 119.914 0.150 0.000 3.623 129 V HA 0.130 4.249 4.120 -0.002 0.000 0.271 129 V C 0.432 176.667 176.094 0.235 0.000 1.248 129 V CA -0.253 62.183 62.300 0.226 0.000 1.156 129 V CB -0.553 31.507 31.823 0.394 0.000 0.870 129 V HN 0.034 nan 8.190 nan 0.000 0.453 130 L N 1.825 123.145 121.223 0.162 0.000 2.326 130 L HA 0.459 4.797 4.340 -0.002 0.000 0.278 130 L C 0.385 177.296 176.870 0.069 0.000 1.092 130 L CA -0.385 54.537 54.840 0.137 0.000 0.810 130 L CB 0.869 43.022 42.059 0.156 0.000 1.153 130 L HN 0.158 nan 8.230 nan 0.000 0.439 131 K N 5.355 125.772 120.400 0.028 0.000 2.326 131 K HA 0.255 4.573 4.320 -0.002 0.000 0.275 131 K C -2.273 174.326 176.600 -0.002 0.000 1.018 131 K CA -1.419 54.863 56.287 -0.009 0.000 0.962 131 K CB 0.232 32.703 32.500 -0.049 0.000 0.953 131 K HN 0.476 nan 8.250 nan 0.000 0.475 132 P HA -0.078 nan 4.420 nan 0.000 0.264 132 P C 0.477 177.782 177.300 0.009 0.000 1.193 132 P CA 0.989 64.092 63.100 0.004 0.000 0.763 132 P CB 0.554 32.252 31.700 -0.003 0.000 0.810 133 G N 2.030 110.849 108.800 0.031 0.000 2.195 133 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.246 133 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.246 133 G C 0.643 175.569 174.900 0.044 0.000 0.984 133 G CA -0.177 44.948 45.100 0.041 0.000 0.633 133 G HN 0.871 nan 8.290 nan 0.000 0.525 134 G N -0.396 108.415 108.800 0.018 0.000 2.616 134 G HA2 0.694 4.652 3.960 -0.002 0.000 0.268 134 G HA3 0.694 4.652 3.960 -0.002 0.000 0.268 134 G C 0.313 175.287 174.900 0.124 0.000 1.213 134 G CA 0.963 46.035 45.100 -0.047 0.000 0.926 134 G HN 1.436 nan 8.290 nan 0.000 0.523 135 T N -2.521 112.165 114.554 0.220 0.000 2.924 135 T HA 0.672 5.020 4.350 -0.002 0.000 0.291 135 T C -0.550 174.305 174.700 0.259 0.000 1.045 135 T CA -0.761 61.533 62.100 0.323 0.000 1.015 135 T CB 1.863 70.998 68.868 0.446 0.000 1.103 135 T HN 0.556 nan 8.240 nan 0.000 0.496 136 I N 0.905 121.525 120.570 0.084 0.000 2.509 136 I HA 0.594 4.763 4.170 -0.002 0.000 0.293 136 I C -0.970 175.106 176.117 -0.070 0.000 1.020 136 I CA -0.450 60.807 61.300 -0.071 0.000 1.088 136 I CB 2.132 39.876 38.000 -0.427 0.000 1.267 136 I HN 0.812 nan 8.210 nan 0.000 0.430 137 T N 6.235 120.750 114.554 -0.065 0.000 2.824 137 T HA 0.571 4.920 4.350 -0.002 0.000 0.282 137 T C -0.937 173.506 174.700 -0.427 0.000 0.993 137 T CA -0.408 61.556 62.100 -0.227 0.000 0.967 137 T CB 1.712 70.588 68.868 0.014 0.000 0.960 137 T HN 0.272 nan 8.240 nan 0.000 0.441 138 V N 4.674 124.281 119.914 -0.512 0.000 2.588 138 V HA 0.597 4.715 4.120 -0.002 0.000 0.304 138 V C -0.625 175.196 176.094 -0.456 0.000 1.042 138 V CA -0.799 61.224 62.300 -0.461 0.000 0.877 138 V CB 1.806 33.437 31.823 -0.320 0.000 0.996 138 V HN 0.800 nan 8.190 nan 0.000 0.425 139 I N 4.182 124.480 120.570 -0.453 0.000 2.478 139 I HA 0.608 4.777 4.170 -0.002 0.000 0.287 139 I C -0.743 175.286 176.117 -0.146 0.000 1.042 139 I CA -0.382 60.716 61.300 -0.337 0.000 1.067 139 I CB 2.036 39.725 38.000 -0.518 0.000 1.233 139 I HN 0.538 nan 8.210 nan 0.000 0.431 140 E N 3.915 124.218 120.200 0.172 0.000 2.356 140 E HA 0.487 4.836 4.350 -0.002 0.000 0.275 140 E C -0.426 176.537 176.600 0.604 0.000 0.904 140 E CA -0.646 55.991 56.400 0.394 0.000 0.757 140 E CB 2.659 32.474 29.700 0.193 0.000 1.232 140 E HN 0.701 nan 8.360 nan 0.000 0.442 141 G N 0.210 109.387 108.800 0.628 0.000 2.557 141 G HA2 0.365 4.324 3.960 -0.002 0.000 0.292 141 G HA3 0.365 4.324 3.960 -0.002 0.000 0.292 141 G C -0.709 174.356 174.900 0.275 0.000 1.237 141 G CA -0.061 45.309 45.100 0.451 0.000 0.978 141 G HN 0.379 nan 8.290 nan 0.000 0.498 142 D N -1.620 118.875 120.400 0.157 0.000 2.323 142 D HA 0.142 4.781 4.640 -0.002 0.000 0.242 142 D C 0.323 176.685 176.300 0.103 0.000 1.347 142 D CA -0.554 53.519 54.000 0.122 0.000 0.988 142 D CB 0.571 41.501 40.800 0.217 0.000 1.314 142 D HN 0.257 nan 8.370 nan 0.000 0.564 143 H N 1.905 121.082 119.070 0.178 0.000 2.518 143 H HA 0.009 4.564 4.556 -0.003 0.000 0.292 143 H C 1.976 177.540 175.328 0.394 0.000 1.068 143 H CA 1.433 57.735 56.048 0.424 0.000 1.275 143 H CB 0.111 30.029 29.762 0.260 0.000 1.375 143 H HN 0.522 nan 8.280 nan 0.000 0.563 144 G N -0.516 108.465 108.800 0.302 0.000 2.744 144 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.211 144 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.211 144 G C 1.587 176.570 174.900 0.138 0.000 1.143 144 G CA 0.787 46.018 45.100 0.218 0.000 0.788 144 G HN 0.520 nan 8.290 nan 0.000 0.534 145 S N -1.433 114.296 115.700 0.050 0.000 2.575 145 S HA 0.086 4.555 4.470 -0.002 0.000 0.215 145 S C 0.958 175.524 174.600 -0.057 0.000 0.966 145 S CA -0.328 57.872 58.200 -0.000 0.000 0.911 145 S CB -0.407 62.720 63.200 -0.121 0.000 0.780 145 S HN 0.182 nan 8.310 nan 0.000 0.514 146 C N 3.698 122.931 119.300 -0.111 0.000 2.482 146 C HA 0.711 5.170 4.460 -0.002 0.000 0.378 146 C C -0.489 174.285 174.990 -0.361 0.000 1.284 146 C CA -0.818 58.002 59.018 -0.331 0.000 1.826 146 C CB -1.823 25.611 27.740 -0.510 0.000 2.473 146 C HN 0.616 nan 8.230 nan 0.000 0.562 147 Y N 4.567 124.524 120.300 -0.572 0.000 2.625 147 Y HA 0.877 5.426 4.550 -0.001 0.000 0.338 147 Y C -0.832 174.627 175.900 -0.735 0.000 1.123 147 Y CA -1.931 55.715 58.100 -0.757 0.000 1.046 147 Y CB 0.625 38.799 38.460 -0.476 0.000 1.299 147 Y HN 0.633 nan 8.280 nan 0.000 0.464 148 F N -1.357 118.428 119.950 -0.275 0.000 2.831 148 F HA 0.717 5.243 4.527 -0.002 0.000 0.318 148 F C -1.634 174.180 175.800 0.024 0.000 1.174 148 F CA -1.282 56.560 58.000 -0.264 0.000 0.918 148 F CB 1.705 40.435 39.000 -0.449 0.000 1.364 148 F HN 0.797 nan 8.300 nan 0.000 0.475 149 H N 1.204 120.418 119.070 0.240 0.000 2.759 149 H HA 0.563 5.117 4.556 -0.003 0.000 0.354 149 H C -3.148 172.278 175.328 0.163 0.000 1.074 149 H CA -2.126 54.020 56.048 0.163 0.000 1.226 149 H CB 2.913 32.732 29.762 0.096 0.000 1.648 149 H HN 0.449 nan 8.280 nan 0.000 0.529 150 P HA 0.052 nan 4.420 nan 0.000 0.272 150 P C -0.777 176.556 177.300 0.056 0.000 1.230 150 P CA -0.325 62.514 63.100 -0.434 0.000 0.788 150 P CB 1.055 32.553 31.700 -0.336 0.000 0.949 151 E N 0.558 120.794 120.200 0.060 0.000 1.979 151 E HA 0.323 4.671 4.350 -0.002 0.000 0.285 151 E C 0.861 177.521 176.600 0.098 0.000 1.188 151 E CA -0.207 56.231 56.400 0.064 0.000 1.214 151 E CB -0.830 28.860 29.700 -0.016 0.000 1.210 151 E HN 0.454 nan 8.360 nan 0.000 0.477 152 G N 1.543 110.463 108.800 0.200 0.000 2.313 152 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.250 152 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.250 152 G C 0.586 175.564 174.900 0.130 0.000 1.281 152 G CA -0.427 44.752 45.100 0.133 0.000 0.917 152 G HN 0.358 nan 8.290 nan 0.000 0.501 153 K N 1.372 121.816 120.400 0.073 0.000 2.147 153 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 153 K C 2.239 178.881 176.600 0.071 0.000 1.049 153 K CA 0.980 57.305 56.287 0.063 0.000 0.936 153 K CB 0.082 32.606 32.500 0.041 0.000 0.722 153 K HN 0.318 nan 8.250 nan 0.000 0.446 154 K N 0.096 120.530 120.400 0.057 0.000 2.167 154 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 154 K C 2.112 178.725 176.600 0.022 0.000 1.052 154 K CA 0.961 57.267 56.287 0.032 0.000 0.956 154 K CB -0.102 32.402 32.500 0.007 0.000 0.735 154 K HN 0.087 nan 8.250 nan 0.000 0.451 155 A N 1.709 124.564 122.820 0.058 0.000 1.902 155 A HA -0.100 4.218 4.320 -0.002 0.000 0.217 155 A C 2.254 179.982 177.584 0.241 0.000 1.181 155 A CA 1.128 53.202 52.037 0.061 0.000 0.623 155 A CB -0.569 18.454 19.000 0.039 0.000 0.818 155 A HN 0.169 nan 8.150 nan 0.000 0.443 156 I N -0.591 120.163 120.570 0.307 0.000 2.252 156 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 156 I C 2.491 178.750 176.117 0.237 0.000 1.102 156 I CA 1.500 62.982 61.300 0.304 0.000 1.385 156 I CB -0.401 37.685 38.000 0.144 0.000 1.064 156 I HN 0.420 nan 8.210 nan 0.000 0.414 157 E N 0.928 121.215 120.200 0.146 0.000 2.051 157 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 157 E C 2.372 179.037 176.600 0.107 0.000 0.991 157 E CA 1.311 57.781 56.400 0.115 0.000 0.799 157 E CB -0.177 29.574 29.700 0.085 0.000 0.748 157 E HN 0.507 nan 8.360 nan 0.000 0.449 158 A N 1.545 124.378 122.820 0.021 0.000 1.902 158 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 158 A C 1.931 179.530 177.584 0.025 0.000 1.181 158 A CA 1.063 53.012 52.037 -0.147 0.000 0.623 158 A CB -1.007 17.650 19.000 -0.572 0.000 0.818 158 A HN 0.590 nan 8.150 nan 0.000 0.443 159 W N 1.128 122.414 121.300 -0.024 0.000 2.363 159 W HA -0.164 4.494 4.660 -0.003 0.000 0.296 159 W C 1.164 177.737 176.519 0.091 0.000 1.212 159 W CA 1.731 59.104 57.345 0.046 0.000 1.260 159 W CB -0.279 29.264 29.460 0.139 0.000 1.131 159 W HN 0.372 nan 8.180 nan 0.000 0.530 160 N N 0.260 119.039 118.700 0.131 0.000 2.453 160 N HA -0.115 4.623 4.740 -0.002 0.000 0.183 160 N C 1.639 177.156 175.510 0.012 0.000 1.041 160 N CA 1.336 54.416 53.050 0.050 0.000 0.900 160 N CB -0.954 37.608 38.487 0.124 0.000 0.961 160 N HN 0.097 nan 8.380 nan 0.000 0.443 161 C N 0.340 119.672 119.300 0.054 0.000 2.457 161 C HA 0.089 4.547 4.460 -0.002 0.000 0.278 161 C C 2.712 177.726 174.990 0.040 0.000 1.309 161 C CA -0.099 58.981 59.018 0.104 0.000 1.735 161 C CB -1.026 26.883 27.740 0.282 0.000 1.992 161 C HN 0.450 nan 8.230 nan 0.000 0.493 162 L N 0.444 121.628 121.223 -0.065 0.000 2.017 162 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 162 L C 2.385 179.210 176.870 -0.076 0.000 1.073 162 L CA 1.840 56.605 54.840 -0.125 0.000 0.745 162 L CB -0.376 41.425 42.059 -0.431 0.000 0.894 162 L HN 0.361 nan 8.230 nan 0.000 0.432 163 I N -0.719 119.773 120.570 -0.130 0.000 2.179 163 I HA -0.348 3.820 4.170 -0.002 0.000 0.242 163 I C 2.750 178.878 176.117 0.018 0.000 1.088 163 I CA 1.274 62.559 61.300 -0.025 0.000 1.357 163 I CB -0.359 37.634 38.000 -0.013 0.000 1.051 163 I HN 0.268 nan 8.210 nan 0.000 0.409 164 R N 0.698 121.214 120.500 0.026 0.000 2.081 164 R HA -0.129 4.209 4.340 -0.002 0.000 0.235 164 R C 2.273 178.625 176.300 0.087 0.000 1.131 164 R CA 1.349 57.482 56.100 0.055 0.000 0.960 164 R CB -0.104 30.224 30.300 0.047 0.000 0.856 164 R HN 0.141 nan 8.270 nan 0.000 0.436 165 V N 0.836 120.796 119.914 0.077 0.000 2.307 165 V HA -0.248 3.870 4.120 -0.002 0.000 0.245 165 V C 2.421 178.599 176.094 0.139 0.000 1.045 165 V CA 2.076 64.446 62.300 0.117 0.000 1.024 165 V CB -0.553 31.318 31.823 0.081 0.000 0.651 165 V HN 0.464 nan 8.190 nan 0.000 0.449 166 Q N -0.284 119.567 119.800 0.085 0.000 2.124 166 Q HA -0.199 4.139 4.340 -0.002 0.000 0.202 166 Q C 2.224 178.262 176.000 0.063 0.000 0.977 166 Q CA 1.880 57.725 55.803 0.070 0.000 0.850 166 Q CB -0.278 28.477 28.738 0.027 0.000 0.901 166 Q HN 0.655 nan 8.270 nan 0.000 0.429 167 A N -0.077 122.784 122.820 0.068 0.000 1.898 167 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 167 A C 1.030 178.664 177.584 0.082 0.000 1.181 167 A CA 0.822 52.896 52.037 0.062 0.000 0.620 167 A CB -0.775 18.264 19.000 0.065 0.000 0.819 167 A HN 0.576 nan 8.150 nan 0.000 0.442 171 G N 0.671 109.483 108.800 0.020 0.000 2.887 171 G HA2 0.521 4.479 3.960 -0.002 0.000 0.277 171 G HA3 0.521 4.479 3.960 -0.002 0.000 0.277 171 G C -0.913 173.988 174.900 0.002 0.000 1.346 171 G CA -0.324 44.797 45.100 0.036 0.000 1.058 171 G HN 0.049 nan 8.290 nan 0.000 0.535 172 N N -1.307 117.373 118.700 -0.032 0.000 2.664 172 N HA 0.138 4.876 4.740 -0.002 0.000 0.268 172 N C 0.761 176.213 175.510 -0.096 0.000 1.222 172 N CA 0.109 53.134 53.050 -0.043 0.000 0.805 172 N CB 1.456 39.928 38.487 -0.024 0.000 1.399 172 N HN 0.346 nan 8.380 nan 0.000 0.547 173 S N 2.284 117.903 115.700 -0.135 0.000 2.547 173 S HA -0.001 4.467 4.470 -0.002 0.000 0.235 173 S C 1.057 175.557 174.600 -0.166 0.000 0.980 173 S CA 0.386 58.412 58.200 -0.291 0.000 0.941 173 S CB -0.319 62.607 63.200 -0.457 0.000 0.763 173 S HN 0.579 nan 8.310 nan 0.000 0.532 174 L N 0.858 122.048 121.223 -0.056 0.000 2.741 174 L HA 0.373 4.711 4.340 -0.002 0.000 0.237 174 L C 1.872 178.728 176.870 -0.023 0.000 1.178 174 L CA -0.128 54.710 54.840 -0.003 0.000 0.973 174 L CB 0.124 42.194 42.059 0.017 0.000 1.255 174 L HN 0.199 nan 8.230 nan 0.000 0.498 175 V N 0.921 120.815 119.914 -0.032 0.000 2.626 175 V HA -0.143 3.976 4.120 -0.002 0.000 0.252 175 V C 2.330 178.394 176.094 -0.049 0.000 1.067 175 V CA 2.094 64.372 62.300 -0.036 0.000 1.081 175 V CB -0.171 31.635 31.823 -0.029 0.000 0.686 175 V HN 0.574 nan 8.190 nan 0.000 0.468 176 G N 1.398 110.204 108.800 0.010 0.000 2.513 176 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.219 176 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.219 176 G C 1.518 176.141 174.900 -0.462 0.000 1.160 176 G CA 1.147 46.274 45.100 0.044 0.000 0.767 176 G HN 0.675 nan 8.290 nan 0.000 0.571 177 R N 0.218 120.339 120.500 -0.632 0.000 2.241 177 R HA -0.028 4.311 4.340 -0.002 0.000 0.224 177 R C 1.868 177.883 176.300 -0.474 0.000 1.101 177 R CA 1.510 57.064 56.100 -0.911 0.000 0.995 177 R CB -0.338 29.693 30.300 -0.448 0.000 0.870 177 R HN 0.432 nan 8.270 nan 0.000 0.463 178 Q N 0.504 120.146 119.800 -0.265 0.000 2.319 178 Q HA 0.189 4.528 4.340 -0.002 0.000 0.202 178 Q C 1.741 177.694 176.000 -0.078 0.000 0.896 178 Q CA -0.058 55.670 55.803 -0.124 0.000 0.942 178 Q CB 0.269 28.964 28.738 -0.072 0.000 1.083 178 Q HN 0.403 nan 8.270 nan 0.000 0.510 179 I N 0.160 120.668 120.570 -0.103 0.000 2.194 179 I HA -0.353 3.816 4.170 -0.002 0.000 0.246 179 I C 2.152 178.258 176.117 -0.019 0.000 1.093 179 I CA 1.570 62.838 61.300 -0.053 0.000 1.355 179 I CB -0.298 37.678 38.000 -0.040 0.000 1.046 179 I HN 0.272 nan 8.210 nan 0.000 0.413 180 Y N 2.650 122.919 120.300 -0.052 0.000 2.070 180 Y HA -0.181 4.368 4.550 -0.002 0.000 0.280 180 Y C -0.393 175.512 175.900 0.009 0.000 1.148 180 Y CA 1.988 60.085 58.100 -0.005 0.000 1.125 180 Y CB -1.592 36.870 38.460 0.003 0.000 0.975 180 Y HN 0.092 nan 8.280 nan 0.000 0.492 181 P HA -0.175 nan 4.420 nan 0.000 0.220 181 P C 1.690 178.966 177.300 -0.039 0.000 1.148 181 P CA 1.647 64.764 63.100 0.029 0.000 0.803 181 P CB -0.134 31.621 31.700 0.091 0.000 0.782 182 L N -1.035 120.167 121.223 -0.036 0.000 2.056 182 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 182 L C 2.827 179.693 176.870 -0.007 0.000 1.078 182 L CA 1.172 56.003 54.840 -0.016 0.000 0.749 182 L CB -0.832 41.217 42.059 -0.017 0.000 0.901 182 L HN -0.096 nan 8.230 nan 0.000 0.433 183 L N -0.819 120.366 121.223 -0.063 0.000 2.141 183 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 183 L C 2.744 179.630 176.870 0.027 0.000 1.094 183 L CA 0.855 55.697 54.840 0.003 0.000 0.763 183 L CB -0.439 41.536 42.059 -0.139 0.000 0.908 183 L HN 0.371 nan 8.230 nan 0.000 0.437 184 Q N 0.599 120.300 119.800 -0.165 0.000 2.083 184 Q HA -0.207 4.131 4.340 -0.002 0.000 0.198 184 Q C 1.891 177.871 176.000 -0.032 0.000 0.969 184 Q CA 1.617 57.335 55.803 -0.142 0.000 0.838 184 Q CB 0.091 28.685 28.738 -0.241 0.000 0.900 184 Q HN 0.570 nan 8.270 nan 0.000 0.436 185 E N 0.259 120.449 120.200 -0.015 0.000 2.150 185 E HA -0.102 4.246 4.350 -0.002 0.000 0.193 185 E C 1.734 178.341 176.600 0.011 0.000 0.985 185 E CA 1.223 57.627 56.400 0.005 0.000 0.814 185 E CB 0.030 29.738 29.700 0.013 0.000 0.752 185 E HN 0.365 nan 8.360 nan 0.000 0.466 186 S N -0.564 115.162 115.700 0.042 0.000 2.603 186 S HA 0.166 4.635 4.470 -0.002 0.000 0.220 186 S C 1.492 176.029 174.600 -0.105 0.000 0.967 186 S CA 0.253 58.471 58.200 0.031 0.000 0.920 186 S CB 0.376 63.671 63.200 0.158 0.000 0.773 186 S HN 0.372 nan 8.310 nan 0.000 0.529 187 G N 0.201 108.951 108.800 -0.082 0.000 2.132 187 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.234 187 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.234 187 G C -0.162 174.599 174.900 -0.232 0.000 0.989 187 G CA -0.216 44.788 45.100 -0.160 0.000 0.676 187 G HN 0.465 nan 8.290 nan 0.000 0.522 188 F N 1.239 121.172 119.950 -0.028 0.000 2.382 188 F HA 0.578 5.104 4.527 -0.002 0.000 0.331 188 F C 1.126 176.920 175.800 -0.011 0.000 1.121 188 F CA -0.124 57.868 58.000 -0.013 0.000 1.183 188 F CB 0.728 39.718 39.000 -0.015 0.000 1.207 188 F HN 0.174 nan 8.300 nan 0.000 0.555 189 E N 0.284 120.613 120.200 0.216 0.000 2.316 189 E HA 0.341 4.690 4.350 -0.002 0.000 0.258 189 E C -0.745 175.948 176.600 0.156 0.000 0.952 189 E CA -1.108 55.375 56.400 0.138 0.000 0.818 189 E CB 1.163 30.919 29.700 0.094 0.000 1.260 189 E HN 0.390 nan 8.360 nan 0.000 0.416 190 K N 0.634 121.109 120.400 0.126 0.000 3.071 190 K HA -0.210 4.108 4.320 -0.002 0.000 0.262 190 K C -0.371 176.322 176.600 0.154 0.000 0.977 190 K CA 0.344 56.706 56.287 0.124 0.000 0.721 190 K CB -1.802 30.761 32.500 0.105 0.000 1.293 190 K HN 0.441 nan 8.250 nan 0.000 0.475 191 I N 0.742 121.414 120.570 0.171 0.000 2.529 191 I HA 0.151 4.319 4.170 -0.002 0.000 0.284 191 I C 0.666 176.967 176.117 0.306 0.000 1.082 191 I CA -0.006 61.410 61.300 0.192 0.000 1.406 191 I CB 0.849 38.867 38.000 0.031 0.000 1.405 191 I HN 0.200 nan 8.210 nan 0.000 0.548 192 R N 4.945 125.652 120.500 0.345 0.000 2.604 192 R HA 0.736 5.074 4.340 -0.002 0.000 0.281 192 R C -2.156 174.432 176.300 0.480 0.000 1.020 192 R CA -0.528 55.807 56.100 0.391 0.000 0.899 192 R CB 2.091 32.575 30.300 0.306 0.000 1.205 192 R HN 0.449 nan 8.270 nan 0.000 0.450 193 V N 3.735 123.890 119.914 0.401 0.000 2.760 193 V HA 0.445 4.564 4.120 -0.002 0.000 0.309 193 V C -1.040 175.245 176.094 0.319 0.000 1.077 193 V CA -0.651 61.846 62.300 0.329 0.000 0.910 193 V CB 1.967 33.971 31.823 0.301 0.000 1.008 193 V HN 0.932 nan 8.190 nan 0.000 0.424 194 E N 4.626 125.005 120.200 0.299 0.000 2.356 194 E HA 0.702 5.051 4.350 -0.002 0.000 0.275 194 E C -3.180 173.502 176.600 0.138 0.000 0.904 194 E CA -2.318 54.228 56.400 0.243 0.000 0.757 194 E CB 2.923 32.787 29.700 0.273 0.000 1.232 194 E HN 0.372 nan 8.360 nan 0.000 0.442 195 P HA 0.323 nan 4.420 nan 0.000 0.277 195 P C -0.880 176.347 177.300 -0.122 0.000 1.240 195 P CA -0.705 62.225 63.100 -0.283 0.000 0.798 195 P CB 0.723 32.236 31.700 -0.312 0.000 0.979 199 Y N 6.325 126.588 120.300 -0.061 0.000 2.331 199 Y HA 0.862 5.410 4.550 -0.002 0.000 0.338 199 Y C -0.637 175.260 175.900 -0.004 0.000 0.992 199 Y CA -1.147 56.934 58.100 -0.031 0.000 1.121 199 Y CB 1.403 39.847 38.460 -0.027 0.000 1.184 199 Y HN 0.563 nan 8.280 nan 0.000 0.469 200 I N 6.457 126.563 120.570 -0.773 0.000 2.545 200 I HA 0.409 4.577 4.170 -0.002 0.000 0.292 200 I C -1.391 174.356 176.117 -0.618 0.000 1.040 200 I CA -0.825 60.118 61.300 -0.595 0.000 1.068 200 I CB 2.146 40.039 38.000 -0.179 0.000 1.251 200 I HN 0.686 nan 8.210 nan 0.000 0.424 201 D N 1.645 121.787 120.400 -0.429 0.000 2.652 201 D HA 0.220 4.859 4.640 -0.002 0.000 0.285 201 D C 0.563 176.809 176.300 -0.090 0.000 1.173 201 D CA -0.604 53.280 54.000 -0.193 0.000 0.981 201 D CB 1.025 41.767 40.800 -0.096 0.000 1.440 201 D HN 0.395 nan 8.370 nan 0.000 0.485 202 S N -0.925 114.757 115.700 -0.030 0.000 2.500 202 S HA -0.168 4.301 4.470 -0.002 0.000 0.239 202 S C 1.517 176.127 174.600 0.015 0.000 0.989 202 S CA 0.968 59.172 58.200 0.008 0.000 0.951 202 S CB -0.907 62.325 63.200 0.054 0.000 0.759 202 S HN 0.606 nan 8.310 nan 0.000 0.523 203 S N 0.653 116.356 115.700 0.005 0.000 2.603 203 S HA 0.221 4.690 4.470 -0.002 0.000 0.220 203 S C 0.463 175.062 174.600 -0.002 0.000 0.967 203 S CA -0.479 57.730 58.200 0.015 0.000 0.920 203 S CB -0.337 62.881 63.200 0.030 0.000 0.773 203 S HN 0.573 nan 8.310 nan 0.000 0.529 204 K N 1.945 122.329 120.400 -0.027 0.000 3.022 204 K HA 0.282 4.601 4.320 -0.002 0.000 0.178 204 K C -2.277 174.305 176.600 -0.031 0.000 1.089 204 K CA -1.912 54.355 56.287 -0.035 0.000 0.916 204 K CB 1.373 33.831 32.500 -0.070 0.000 1.159 204 K HN 0.137 nan 8.250 nan 0.000 0.592 205 P HA -0.230 nan 4.420 nan 0.000 0.217 205 P C 0.589 177.882 177.300 -0.012 0.000 1.148 205 P CA 1.391 64.486 63.100 -0.010 0.000 0.828 205 P CB 0.455 32.155 31.700 0.000 0.000 0.783 206 E N -0.039 120.156 120.200 -0.009 0.000 2.106 206 E HA -0.062 4.286 4.350 -0.002 0.000 0.192 206 E C 2.348 178.948 176.600 -0.000 0.000 0.984 206 E CA 0.787 57.185 56.400 -0.003 0.000 0.806 206 E CB -0.815 28.885 29.700 0.000 0.000 0.750 206 E HN 0.378 nan 8.360 nan 0.000 0.458 207 L N 0.219 121.434 121.223 -0.012 0.000 2.131 207 L HA -0.081 4.258 4.340 -0.002 0.000 0.206 207 L C 2.459 179.329 176.870 -0.000 0.000 1.087 207 L CA 0.346 55.184 54.840 -0.002 0.000 0.767 207 L CB -0.288 41.739 42.059 -0.053 0.000 0.917 207 L HN -0.033 nan 8.230 nan 0.000 0.441 208 V N 0.306 120.198 119.914 -0.037 0.000 2.287 208 V HA -0.354 3.764 4.120 -0.002 0.000 0.248 208 V C 2.148 178.200 176.094 -0.070 0.000 1.053 208 V CA 2.379 64.642 62.300 -0.063 0.000 1.027 208 V CB -0.461 31.333 31.823 -0.049 0.000 0.646 208 V HN 0.508 nan 8.190 nan 0.000 0.447 209 D N 0.114 120.489 120.400 -0.040 0.000 2.106 209 D HA -0.043 4.596 4.640 -0.002 0.000 0.203 209 D C 2.196 178.472 176.300 -0.040 0.000 0.977 209 D CA 1.448 55.423 54.000 -0.040 0.000 0.844 209 D CB -0.500 40.288 40.800 -0.019 0.000 1.002 209 D HN 0.295 nan 8.370 nan 0.000 0.461 210 G N -1.273 107.524 108.800 -0.004 0.000 2.422 210 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 210 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 210 G C 1.364 176.290 174.900 0.044 0.000 1.140 210 G CA 0.573 45.685 45.100 0.020 0.000 0.775 210 G HN 0.332 nan 8.290 nan 0.000 0.545 211 F N 0.460 120.330 119.950 -0.133 0.000 2.315 211 F HA 0.355 4.881 4.527 -0.003 0.000 0.284 211 F C 2.432 178.044 175.800 -0.313 0.000 1.049 211 F CA 0.153 58.044 58.000 -0.182 0.000 1.323 211 F CB -0.013 38.888 39.000 -0.164 0.000 1.113 211 F HN 0.007 nan 8.300 nan 0.000 0.544 212 I N -0.297 120.076 120.570 -0.329 0.000 2.162 212 I HA -0.253 3.915 4.170 -0.002 0.000 0.238 212 I C 2.070 177.910 176.117 -0.462 0.000 1.076 212 I CA 0.925 61.866 61.300 -0.598 0.000 1.353 212 I CB -0.559 37.117 38.000 -0.539 0.000 1.063 212 I HN 0.122 nan 8.210 nan 0.000 0.408 213 L N 0.588 121.631 121.223 -0.300 0.000 2.109 213 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 213 L C 2.122 178.885 176.870 -0.179 0.000 1.086 213 L CA 1.843 56.546 54.840 -0.228 0.000 0.760 213 L CB -0.660 41.327 42.059 -0.121 0.000 0.910 213 L HN 0.153 nan 8.230 nan 0.000 0.437 214 K N -2.383 117.920 120.400 -0.163 0.000 2.353 214 K HA 0.165 4.484 4.320 -0.002 0.000 0.195 214 K C 1.209 177.716 176.600 -0.156 0.000 1.031 214 K CA 0.419 56.633 56.287 -0.120 0.000 1.079 214 K CB 0.587 33.047 32.500 -0.066 0.000 0.857 214 K HN 0.223 nan 8.250 nan 0.000 0.535 215 T N 0.502 114.890 114.554 -0.277 0.000 3.272 215 T HA 0.135 4.483 4.350 -0.002 0.000 0.247 215 T C 1.647 176.105 174.700 -0.403 0.000 0.990 215 T CA -0.127 61.768 62.100 -0.342 0.000 1.213 215 T CB 0.186 68.763 68.868 -0.485 0.000 1.124 215 T HN -0.111 nan 8.240 nan 0.000 0.401 216 I N 2.028 122.230 120.570 -0.613 0.000 2.113 216 I HA -0.090 4.079 4.170 -0.002 0.000 0.238 216 I C 2.441 178.425 176.117 -0.221 0.000 1.070 216 I CA 1.664 62.692 61.300 -0.453 0.000 1.332 216 I CB -1.056 36.536 38.000 -0.680 0.000 1.044 216 I HN 0.245 nan 8.210 nan 0.000 0.402 217 I N 0.366 120.767 120.570 -0.283 0.000 2.226 217 I HA -0.148 4.020 4.170 -0.002 0.000 0.245 217 I C -1.118 174.950 176.117 -0.083 0.000 1.100 217 I CA 0.724 61.905 61.300 -0.198 0.000 1.374 217 I CB -1.704 36.108 38.000 -0.314 0.000 1.057 217 I HN 0.153 nan 8.210 nan 0.000 0.413 221 E N 1.439 121.809 120.200 0.283 0.000 2.267 221 E HA -0.126 4.223 4.350 -0.002 0.000 0.197 221 E C 2.017 178.740 176.600 0.206 0.000 0.998 221 E CA 1.305 57.929 56.400 0.373 0.000 0.830 221 E CB -0.180 29.656 29.700 0.227 0.000 0.751 221 E HN 0.696 nan 8.360 nan 0.000 0.491 222 G N 1.139 110.018 108.800 0.133 0.000 2.509 222 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.218 222 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.218 222 G C 1.507 176.430 174.900 0.039 0.000 1.124 222 G CA 0.956 46.094 45.100 0.064 0.000 0.776 222 G HN 0.296 nan 8.290 nan 0.000 0.547 223 V N -2.395 117.563 119.914 0.074 0.000 3.319 223 V HA 0.410 4.529 4.120 -0.002 0.000 0.317 223 V C 1.805 177.779 176.094 -0.200 0.000 1.411 223 V CA 0.377 62.679 62.300 0.004 0.000 1.112 223 V CB 0.316 32.185 31.823 0.076 0.000 1.031 223 V HN 0.234 nan 8.190 nan 0.000 0.448 224 K N 1.495 121.659 120.400 -0.392 0.000 2.002 224 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 224 K C 2.076 178.299 176.600 -0.628 0.000 1.048 224 K CA 2.169 57.818 56.287 -1.063 0.000 0.930 224 K CB -0.108 31.793 32.500 -0.999 0.000 0.714 224 K HN 0.673 nan 8.250 nan 0.000 0.438 225 E N 0.510 120.502 120.200 -0.346 0.000 2.049 225 E HA -0.313 4.036 4.350 -0.002 0.000 0.198 225 E C 2.172 178.661 176.600 -0.186 0.000 1.007 225 E CA 1.802 58.066 56.400 -0.227 0.000 0.809 225 E CB -0.043 29.575 29.700 -0.137 0.000 0.749 225 E HN 0.417 nan 8.360 nan 0.000 0.450 226 Q N -0.165 119.546 119.800 -0.148 0.000 2.119 226 Q HA -0.112 4.226 4.340 -0.002 0.000 0.201 226 Q C 2.157 178.083 176.000 -0.123 0.000 0.972 226 Q CA 1.665 57.408 55.803 -0.100 0.000 0.847 226 Q CB 0.069 28.783 28.738 -0.040 0.000 0.903 226 Q HN 0.145 nan 8.270 nan 0.000 0.433 227 S N 0.607 116.206 115.700 -0.169 0.000 2.356 227 S HA -0.120 4.348 4.470 -0.002 0.000 0.223 227 S C 1.825 176.343 174.600 -0.136 0.000 1.032 227 S CA 1.137 59.257 58.200 -0.133 0.000 1.005 227 S CB -0.236 62.882 63.200 -0.137 0.000 0.867 227 S HN 0.373 nan 8.310 nan 0.000 0.449 228 L N 0.786 121.886 121.223 -0.205 0.000 2.093 228 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 228 L C 1.341 178.147 176.870 -0.107 0.000 1.085 228 L CA 0.953 55.703 54.840 -0.149 0.000 0.755 228 L CB -0.385 41.561 42.059 -0.188 0.000 0.904 228 L HN 0.181 nan 8.230 nan 0.000 0.435 232 I N -2.757 117.802 120.570 -0.018 0.000 3.793 232 I HA 0.422 4.591 4.170 -0.002 0.000 0.315 232 I C 0.555 176.704 176.117 0.054 0.000 1.275 232 I CA 0.437 61.743 61.300 0.010 0.000 1.214 232 I CB 0.609 38.614 38.000 0.008 0.000 1.018 232 I HN 0.128 nan 8.210 nan 0.000 0.439 233 I N 0.472 121.079 120.570 0.063 0.000 2.882 233 I HA 0.345 4.513 4.170 -0.002 0.000 0.298 233 I C -1.349 174.822 176.117 0.091 0.000 1.462 233 I CA -0.725 60.643 61.300 0.113 0.000 1.000 233 I CB 2.319 40.456 38.000 0.228 0.000 1.340 233 I HN -0.041 nan 8.210 nan 0.000 0.462 234 K N 3.228 123.691 120.400 0.105 0.000 2.095 234 K HA 0.262 4.580 4.320 -0.002 0.000 0.252 234 K C 0.346 177.019 176.600 0.123 0.000 0.977 234 K CA -0.493 55.842 56.287 0.080 0.000 0.900 234 K CB 1.628 34.166 32.500 0.063 0.000 1.060 234 K HN 0.532 nan 8.250 nan 0.000 0.449 235 E N 1.854 122.101 120.200 0.079 0.000 2.097 235 E HA -0.260 4.089 4.350 -0.002 0.000 0.196 235 E C 1.138 177.831 176.600 0.154 0.000 1.000 235 E CA 1.855 58.314 56.400 0.099 0.000 0.804 235 E CB 0.154 29.879 29.700 0.041 0.000 0.740 235 E HN 0.497 nan 8.360 nan 0.000 0.454 236 E N 0.510 120.774 120.200 0.107 0.000 2.023 236 E HA -0.210 4.138 4.350 -0.002 0.000 0.196 236 E C 2.034 178.701 176.600 0.112 0.000 1.003 236 E CA 1.424 57.880 56.400 0.093 0.000 0.809 236 E CB -0.391 29.347 29.700 0.063 0.000 0.755 236 E HN 0.413 nan 8.360 nan 0.000 0.449 237 E N 0.395 120.666 120.200 0.118 0.000 2.070 237 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 237 E C 1.852 178.531 176.600 0.130 0.000 1.004 237 E CA 0.693 57.159 56.400 0.110 0.000 0.805 237 E CB -0.596 29.174 29.700 0.115 0.000 0.744 237 E HN 0.467 nan 8.360 nan 0.000 0.451 238 W N 2.082 123.399 121.300 0.029 0.000 2.333 238 W HA -0.222 4.437 4.660 -0.002 0.000 0.316 238 W C 1.739 178.278 176.519 0.034 0.000 1.215 238 W CA 1.863 59.227 57.345 0.032 0.000 1.278 238 W CB -0.169 29.305 29.460 0.023 0.000 1.154 238 W HN 0.159 nan 8.180 nan 0.000 0.486 239 E N 0.086 120.430 120.200 0.239 0.000 2.118 239 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 239 E C 2.077 178.685 176.600 0.014 0.000 0.992 239 E CA 1.611 58.091 56.400 0.134 0.000 0.804 239 E CB -0.270 29.512 29.700 0.137 0.000 0.741 239 E HN 0.314 nan 8.360 nan 0.000 0.458 240 K N -0.041 120.365 120.400 0.011 0.000 2.155 240 K HA -0.056 4.262 4.320 -0.002 0.000 0.203 240 K C 2.207 178.773 176.600 -0.055 0.000 1.052 240 K CA 0.941 57.222 56.287 -0.011 0.000 0.948 240 K CB -0.109 32.397 32.500 0.010 0.000 0.728 240 K HN 0.134 nan 8.250 nan 0.000 0.448 241 G N 1.629 110.356 108.800 -0.121 0.000 2.408 241 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 241 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 241 G C 1.417 176.182 174.900 -0.224 0.000 1.150 241 G CA 0.378 45.367 45.100 -0.184 0.000 0.776 241 G HN 0.046 nan 8.290 nan 0.000 0.542 242 I N 1.162 121.567 120.570 -0.275 0.000 2.286 242 I HA -0.105 4.064 4.170 -0.002 0.000 0.248 242 I C 2.457 178.584 176.117 0.017 0.000 1.115 242 I CA 1.124 62.326 61.300 -0.163 0.000 1.392 242 I CB -0.993 36.952 38.000 -0.091 0.000 1.065 242 I HN 0.373 nan 8.210 nan 0.000 0.418 243 E N 1.178 121.378 120.200 -0.000 0.000 2.077 243 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 243 E C 1.928 178.539 176.600 0.018 0.000 0.989 243 E CA 1.230 57.644 56.400 0.024 0.000 0.800 243 E CB 0.117 29.810 29.700 -0.012 0.000 0.746 243 E HN 0.523 nan 8.360 nan 0.000 0.452 244 E N 0.256 120.439 120.200 -0.028 0.000 2.208 244 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 244 E C 2.256 178.791 176.600 -0.107 0.000 0.988 244 E CA 0.526 56.902 56.400 -0.040 0.000 0.828 244 E CB 0.037 29.725 29.700 -0.020 0.000 0.763 244 E HN 0.341 nan 8.360 nan 0.000 0.478 245 L N 0.057 121.177 121.223 -0.172 0.000 2.093 245 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 245 L C 2.159 178.872 176.870 -0.261 0.000 1.085 245 L CA 1.165 55.811 54.840 -0.324 0.000 0.755 245 L CB -0.333 41.522 42.059 -0.339 0.000 0.904 245 L HN 0.169 nan 8.230 nan 0.000 0.435 246 H N -0.249 118.727 119.070 -0.157 0.000 2.456 246 H HA -0.100 4.455 4.556 -0.003 0.000 0.296 246 H C 2.040 177.313 175.328 -0.092 0.000 1.079 246 H CA 0.950 56.926 56.048 -0.119 0.000 1.322 246 H CB 0.229 29.939 29.762 -0.087 0.000 1.388 246 H HN 0.046 nan 8.280 nan 0.000 0.538 247 K N -0.091 120.320 120.400 0.018 0.000 2.209 247 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 247 K C 2.069 178.660 176.600 -0.015 0.000 1.048 247 K CA 1.507 57.794 56.287 -0.000 0.000 0.940 247 K CB -0.469 32.019 32.500 -0.019 0.000 0.729 247 K HN 0.525 nan 8.250 nan 0.000 0.451 248 T N -1.613 112.917 114.554 -0.041 0.000 3.035 248 T HA 0.063 4.412 4.350 -0.002 0.000 0.268 248 T C 1.676 176.383 174.700 0.013 0.000 1.109 248 T CA 0.918 63.030 62.100 0.021 0.000 1.119 248 T CB 0.034 68.950 68.868 0.081 0.000 0.900 248 T HN 0.105 nan 8.240 nan 0.000 0.503 249 A N 0.315 123.111 122.820 -0.040 0.000 2.423 249 A HA 0.364 4.682 4.320 -0.002 0.000 0.246 249 A C 0.780 178.366 177.584 0.004 0.000 1.278 249 A CA -0.418 51.591 52.037 -0.046 0.000 0.903 249 A CB 0.124 19.062 19.000 -0.103 0.000 0.997 249 A HN 0.397 nan 8.150 nan 0.000 0.510 250 E N -0.529 119.687 120.200 0.025 0.000 2.285 250 E HA 0.240 4.589 4.350 -0.002 0.000 0.254 250 E C -0.738 175.910 176.600 0.080 0.000 1.011 250 E CA -0.821 55.614 56.400 0.058 0.000 0.873 250 E CB 0.265 30.000 29.700 0.059 0.000 1.229 250 E HN 0.436 nan 8.360 nan 0.000 0.422 251 H N -0.634 118.447 119.070 0.020 0.000 3.001 251 H HA 0.162 4.716 4.556 -0.002 0.000 0.334 251 H C 1.171 176.526 175.328 0.044 0.000 1.034 251 H CA 2.002 58.067 56.048 0.029 0.000 1.420 251 H CB 0.119 29.895 29.762 0.023 0.000 1.405 251 H HN 0.672 nan 8.280 nan 0.000 0.593 252 G N 2.470 110.997 108.800 -0.455 0.000 2.225 252 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.254 252 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.254 252 G C 0.623 175.536 174.900 0.021 0.000 0.988 252 G CA 0.265 45.227 45.100 -0.229 0.000 0.625 252 G HN 1.038 nan 8.290 nan 0.000 0.527 253 G N -0.232 108.580 108.800 0.020 0.000 2.425 253 G HA2 0.782 4.741 3.960 -0.002 0.000 0.302 253 G HA3 0.782 4.741 3.960 -0.002 0.000 0.302 253 G C 0.016 174.987 174.900 0.119 0.000 1.159 253 G CA 0.801 45.958 45.100 0.095 0.000 0.865 253 G HN 1.404 nan 8.290 nan 0.000 0.515 254 T N -2.012 112.659 114.554 0.195 0.000 2.896 254 T HA 0.729 5.077 4.350 -0.002 0.000 0.297 254 T C -1.393 173.443 174.700 0.227 0.000 1.108 254 T CA -0.800 61.391 62.100 0.152 0.000 1.004 254 T CB 2.070 71.051 68.868 0.189 0.000 1.159 254 T HN 0.477 nan 8.240 nan 0.000 0.499 255 F N 0.388 120.316 119.950 -0.037 0.000 2.591 255 F HA 0.675 5.201 4.527 -0.002 0.000 0.309 255 F C -1.399 174.340 175.800 -0.101 0.000 1.098 255 F CA -0.796 57.192 58.000 -0.019 0.000 0.937 255 F CB 1.766 40.755 39.000 -0.018 0.000 1.250 255 F HN 1.007 nan 8.300 nan 0.000 0.447 256 C N 4.433 123.504 119.300 -0.380 0.000 2.535 256 C HA 0.641 5.099 4.460 -0.002 0.000 0.319 256 C C -1.582 173.231 174.990 -0.296 0.000 1.171 256 C CA -1.131 57.667 59.018 -0.367 0.000 1.394 256 C CB 0.808 27.980 27.740 -0.948 0.000 1.990 256 C HN 0.766 nan 8.230 nan 0.000 0.466 257 Y N 0.986 121.211 120.300 -0.125 0.000 2.479 257 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 257 Y C -0.294 175.537 175.900 -0.115 0.000 1.055 257 Y CA -0.009 58.056 58.100 -0.058 0.000 1.023 257 Y CB 1.832 40.432 38.460 0.234 0.000 1.287 257 Y HN 0.681 nan 8.280 nan 0.000 0.447 258 T N 6.380 120.627 114.554 -0.512 0.000 2.829 258 T HA 0.540 4.889 4.350 -0.002 0.000 0.280 258 T C -1.189 173.276 174.700 -0.391 0.000 0.999 258 T CA -0.346 61.557 62.100 -0.328 0.000 0.983 258 T CB 0.583 69.246 68.868 -0.341 0.000 0.968 258 T HN 0.366 nan 8.240 nan 0.000 0.446 259 F N 1.452 121.354 119.950 -0.080 0.000 2.523 259 F HA 0.714 5.240 4.527 -0.002 0.000 0.329 259 F C -0.371 175.256 175.800 -0.289 0.000 1.061 259 F CA -1.165 56.869 58.000 0.058 0.000 0.967 259 F CB 1.296 40.405 39.000 0.182 0.000 1.218 259 F HN 0.447 nan 8.300 nan 0.000 0.480 260 F N 1.270 121.370 119.950 0.249 0.000 2.507 260 F HA 0.469 4.994 4.527 -0.003 0.000 0.325 260 F C -0.290 175.491 175.800 -0.032 0.000 1.116 260 F CA -0.927 57.126 58.000 0.087 0.000 0.930 260 F CB 2.015 41.047 39.000 0.053 0.000 1.146 260 F HN 0.201 nan 8.300 nan 0.000 0.447 261 K N 2.058 122.454 120.400 -0.007 0.000 2.413 261 K HA 0.747 5.066 4.320 -0.002 0.000 0.257 261 K C -0.591 175.686 176.600 -0.539 0.000 0.946 261 K CA -0.481 55.588 56.287 -0.364 0.000 0.823 261 K CB 1.539 33.739 32.500 -0.500 0.000 1.109 261 K HN 0.848 nan 8.250 nan 0.000 0.427 262 G N 3.262 111.699 108.800 -0.604 0.000 2.481 262 G HA2 0.570 4.528 3.960 -0.002 0.000 0.315 262 G HA3 0.570 4.528 3.960 -0.002 0.000 0.315 262 G C -1.607 172.963 174.900 -0.551 0.000 1.231 262 G CA -0.643 44.213 45.100 -0.407 0.000 0.968 262 G HN 0.487 nan 8.290 nan 0.000 0.482 263 W N 0.215 121.491 121.300 -0.041 0.000 2.936 263 W HA 0.660 5.318 4.660 -0.003 0.000 0.338 263 W C -0.006 176.459 176.519 -0.089 0.000 1.121 263 W CA -0.971 56.337 57.345 -0.062 0.000 1.209 263 W CB 2.803 32.259 29.460 -0.007 0.000 1.420 263 W HN 0.886 nan 8.180 nan 0.000 0.516 264 G N 0.641 109.477 108.800 0.060 0.000 2.696 264 G HA2 0.626 4.584 3.960 -0.002 0.000 0.295 264 G HA3 0.626 4.584 3.960 -0.002 0.000 0.295 264 G C -1.651 173.348 174.900 0.164 0.000 1.398 264 G CA -0.418 44.686 45.100 0.007 0.000 0.920 264 G HN 0.109 nan 8.290 nan 0.000 0.492 265 T N 0.943 115.691 114.554 0.324 0.000 2.841 265 T HA 0.455 4.804 4.350 -0.002 0.000 0.283 265 T C 0.238 175.156 174.700 0.363 0.000 1.000 265 T CA -0.603 61.686 62.100 0.315 0.000 0.977 265 T CB 2.069 71.053 68.868 0.194 0.000 0.979 265 T HN 0.602 nan 8.240 nan 0.000 0.446 266 K N 0.000 120.570 120.400 0.283 0.000 2.780 266 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 266 K CA 0.000 56.344 56.287 0.094 0.000 0.838 266 K CB 0.000 32.538 32.500 0.064 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543