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 1ks9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITVLGcGA LGQLWLTALC KQGHEVQGWL RVPQPYcSVN LVETDGSIFN DATA SEQUENCE ESLTANDPDF LATSDLLLVT LKAWQVSDAV KSLASTLPVT TPILLIHNGM DATA SEQUENCE GTIEELQNIQ QPLLMGTTTH AARRDGNVII HVANGITHIG PARQQDGDYS DATA SEQUENCE YLADILQTVL PDVAWHNNIR AELWRKLAVN CVINPLTAIW NCPNGELRHH DATA SEQUENCE PQEIMQICEE VAAVIEREGH HTSAEDLRDY VMQVIDATAE NISSMLQDIR DATA SEQUENCE ALRHTEIDYI NGFLLRRARA HGIAVPENTR LFEMVKRKES E 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 K N 1.213 121.646 120.400 0.055 0.000 2.307 2 K HA 0.784 5.104 4.320 0.000 0.000 0.263 2 K C -2.123 174.530 176.600 0.089 0.000 0.973 2 K CA -0.451 55.852 56.287 0.026 0.000 0.846 2 K CB 1.191 33.567 32.500 -0.207 0.000 1.100 2 K HN 0.595 nan 8.250 nan 0.000 0.438 3 I N 2.497 123.212 120.570 0.241 0.000 2.498 3 I HA 0.211 4.381 4.170 0.000 0.000 0.290 3 I C -0.424 175.863 176.117 0.284 0.000 1.032 3 I CA -0.406 60.995 61.300 0.169 0.000 1.073 3 I CB 2.386 40.421 38.000 0.058 0.000 1.251 3 I HN 0.453 nan 8.210 nan 0.000 0.426 4 T N 5.154 119.828 114.554 0.201 0.000 2.749 4 T HA 0.502 4.853 4.350 0.000 0.000 0.287 4 T C -0.309 174.428 174.700 0.061 0.000 0.970 4 T CA -0.421 61.780 62.100 0.168 0.000 0.980 4 T CB 1.051 70.023 68.868 0.175 0.000 0.924 4 T HN 0.208 nan 8.240 nan 0.000 0.456 5 V N 5.181 125.132 119.914 0.061 0.000 2.370 5 V HA 0.322 4.443 4.120 0.000 0.000 0.279 5 V C -0.148 175.978 176.094 0.054 0.000 1.029 5 V CA -0.838 61.475 62.300 0.022 0.000 0.870 5 V CB 1.225 33.071 31.823 0.038 0.000 0.984 5 V HN 0.610 nan 8.190 nan 0.000 0.451 6 L N 5.763 126.990 121.223 0.007 0.000 2.268 6 L HA 0.820 5.160 4.340 0.000 0.000 0.289 6 L C 0.422 177.303 176.870 0.018 0.000 1.064 6 L CA 0.546 55.406 54.840 0.032 0.000 0.824 6 L CB 0.148 42.166 42.059 -0.069 0.000 1.202 6 L HN 0.929 nan 8.230 nan 0.000 0.433 7 G N 3.367 112.203 108.800 0.060 0.000 3.438 7 G HA2 -0.142 3.818 3.960 0.000 0.000 0.684 7 G HA3 -0.142 3.818 3.960 0.000 0.000 0.684 7 G C -0.323 174.594 174.900 0.030 0.000 1.192 7 G CA -0.441 44.672 45.100 0.021 0.000 1.013 7 G HN 0.712 nan 8.290 nan 0.000 0.530 8 c N 3.600 122.216 118.600 0.025 0.000 2.395 8 c HA 0.671 5.242 4.570 0.000 0.000 0.315 8 c C 1.717 175.821 174.090 0.024 0.000 1.399 8 c CA 0.464 56.809 56.329 0.028 0.000 1.788 8 c CB -1.506 41.018 42.510 0.023 0.000 2.564 8 c HN 1.133 nan 8.230 nan 0.000 0.552 9 G N 0.089 108.901 108.800 0.020 0.000 2.630 9 G HA2 0.477 4.437 3.960 0.000 0.000 0.223 9 G HA3 0.477 4.437 3.960 0.000 0.000 0.223 9 G C 1.243 176.157 174.900 0.023 0.000 1.434 9 G CA 0.570 45.681 45.100 0.019 0.000 1.057 9 G HN 0.417 nan 8.290 nan 0.000 0.570 10 A N -0.901 121.933 122.820 0.023 0.000 1.858 10 A HA -0.002 4.319 4.320 0.000 0.000 0.216 10 A C 2.357 179.945 177.584 0.006 0.000 1.190 10 A CA 2.023 54.070 52.037 0.017 0.000 0.617 10 A CB -0.753 18.262 19.000 0.025 0.000 0.827 10 A HN 0.707 nan 8.150 nan 0.000 0.443 11 L N 0.081 121.322 121.223 0.029 0.000 2.093 11 L HA 0.033 4.373 4.340 0.000 0.000 0.208 11 L C 2.320 179.265 176.870 0.124 0.000 1.085 11 L CA 2.251 57.128 54.840 0.062 0.000 0.755 11 L CB -0.970 41.148 42.059 0.097 0.000 0.904 11 L HN 0.292 nan 8.230 nan 0.000 0.435 12 G N -1.405 107.448 108.800 0.087 0.000 2.402 12 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 12 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 12 G C 1.452 176.401 174.900 0.082 0.000 1.162 12 G CA 0.642 45.800 45.100 0.098 0.000 0.777 12 G HN 0.530 nan 8.290 nan 0.000 0.539 13 Q N -0.655 119.166 119.800 0.035 0.000 2.119 13 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 13 Q C 2.475 178.436 176.000 -0.065 0.000 0.972 13 Q CA 0.847 56.657 55.803 0.012 0.000 0.847 13 Q CB -0.206 28.544 28.738 0.020 0.000 0.903 13 Q HN 0.433 nan 8.270 nan 0.000 0.433 14 L N -0.462 120.684 121.223 -0.129 0.000 2.046 14 L HA -0.138 4.202 4.340 0.000 0.000 0.208 14 L C 1.620 178.261 176.870 -0.382 0.000 1.077 14 L CA 1.798 56.430 54.840 -0.346 0.000 0.747 14 L CB -0.463 41.303 42.059 -0.488 0.000 0.896 14 L HN 0.228 nan 8.230 nan 0.000 0.432 15 W N -0.572 120.608 121.300 -0.200 0.000 2.388 15 W HA -0.103 4.557 4.660 0.000 0.000 0.294 15 W C 2.407 178.847 176.519 -0.132 0.000 1.212 15 W CA 1.051 58.295 57.345 -0.168 0.000 1.271 15 W CB -0.308 29.074 29.460 -0.131 0.000 1.126 15 W HN 0.087 nan 8.180 nan 0.000 0.535 16 L N -0.482 120.810 121.223 0.114 0.000 1.989 16 L HA -0.270 4.070 4.340 0.000 0.000 0.211 16 L C 2.436 179.277 176.870 -0.047 0.000 1.071 16 L CA 1.775 56.653 54.840 0.063 0.000 0.749 16 L CB -1.368 40.731 42.059 0.068 0.000 0.890 16 L HN -0.065 nan 8.230 nan 0.000 0.431 17 T N -0.211 114.218 114.554 -0.208 0.000 2.665 17 T HA -0.251 4.099 4.350 0.000 0.000 0.268 17 T C 1.927 176.331 174.700 -0.492 0.000 1.035 17 T CA 1.556 63.284 62.100 -0.620 0.000 1.151 17 T CB -0.328 68.107 68.868 -0.722 0.000 0.862 17 T HN 0.479 nan 8.240 nan 0.000 0.438 18 A N 0.839 123.466 122.820 -0.321 0.000 1.930 18 A HA 0.077 4.397 4.320 0.000 0.000 0.217 18 A C 2.306 179.865 177.584 -0.042 0.000 1.175 18 A CA 1.069 52.970 52.037 -0.226 0.000 0.627 18 A CB -0.749 18.063 19.000 -0.313 0.000 0.815 18 A HN 0.474 nan 8.150 nan 0.000 0.443 19 L N -1.085 120.172 121.223 0.056 0.000 2.093 19 L HA -0.216 4.124 4.340 0.000 0.000 0.208 19 L C 2.632 179.620 176.870 0.197 0.000 1.085 19 L CA 1.039 55.995 54.840 0.193 0.000 0.755 19 L CB -0.601 41.565 42.059 0.179 0.000 0.904 19 L HN 0.464 nan 8.230 nan 0.000 0.435 20 C N -0.025 119.333 119.300 0.097 0.000 2.435 20 C HA -0.126 4.334 4.460 0.000 0.000 0.279 20 C C 2.680 177.735 174.990 0.109 0.000 1.321 20 C CA 0.781 59.875 59.018 0.127 0.000 1.752 20 C CB -0.647 27.201 27.740 0.180 0.000 1.959 20 C HN 0.406 nan 8.230 nan 0.000 0.500 21 K N -0.108 120.308 120.400 0.026 0.000 2.365 21 K HA -0.026 4.294 4.320 0.000 0.000 0.197 21 K C 1.830 178.454 176.600 0.039 0.000 1.042 21 K CA 0.560 56.874 56.287 0.045 0.000 0.987 21 K CB -0.050 32.432 32.500 -0.030 0.000 0.779 21 K HN 0.484 nan 8.250 nan 0.000 0.484 22 Q N -0.374 119.449 119.800 0.038 0.000 2.403 22 Q HA 0.037 4.378 4.340 0.000 0.000 0.203 22 Q C 0.961 176.881 176.000 -0.134 0.000 0.932 22 Q CA 0.667 56.465 55.803 -0.009 0.000 0.945 22 Q CB 0.942 29.728 28.738 0.080 0.000 1.045 22 Q HN 0.525 nan 8.270 nan 0.000 0.511 23 G N 1.169 109.943 108.800 -0.043 0.000 2.143 23 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 23 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 23 G C 0.063 174.909 174.900 -0.091 0.000 0.981 23 G CA 0.009 45.070 45.100 -0.065 0.000 0.665 23 G HN 0.391 nan 8.290 nan 0.000 0.528 24 H N 0.692 119.815 119.070 0.089 0.000 2.607 24 H HA 0.330 4.886 4.556 0.000 0.000 0.367 24 H C 0.471 175.879 175.328 0.134 0.000 1.181 24 H CA 0.102 56.211 56.048 0.102 0.000 1.402 24 H CB 0.735 30.561 29.762 0.106 0.000 1.474 24 H HN 0.450 nan 8.280 nan 0.000 0.596 25 E N 1.525 121.902 120.200 0.296 0.000 2.259 25 E HA 0.299 4.649 4.350 0.000 0.000 0.281 25 E C -0.386 176.485 176.600 0.451 0.000 1.037 25 E CA -0.505 56.089 56.400 0.323 0.000 0.854 25 E CB 1.143 30.997 29.700 0.257 0.000 1.051 25 E HN 0.338 nan 8.360 nan 0.000 0.409 26 V N 0.721 120.866 119.914 0.386 0.000 3.049 26 V HA 0.606 4.726 4.120 0.000 0.000 0.309 26 V C -1.024 174.984 176.094 -0.142 0.000 1.148 26 V CA -0.936 61.506 62.300 0.237 0.000 0.990 26 V CB 1.845 33.765 31.823 0.163 0.000 1.039 26 V HN 0.782 nan 8.190 nan 0.000 0.430 27 Q N 2.362 121.977 119.800 -0.308 0.000 2.456 27 Q HA 0.860 5.200 4.340 0.000 0.000 0.283 27 Q C -0.405 175.521 176.000 -0.124 0.000 1.084 27 Q CA -0.479 55.062 55.803 -0.436 0.000 0.801 27 Q CB 2.317 30.538 28.738 -0.861 0.000 1.434 27 Q HN 1.286 nan 8.270 nan 0.000 0.419 28 G N 0.335 109.085 108.800 -0.083 0.000 2.521 28 G HA2 0.541 4.502 3.960 0.000 0.000 0.323 28 G HA3 0.541 4.502 3.960 0.000 0.000 0.323 28 G C -1.899 173.043 174.900 0.069 0.000 1.211 28 G CA -0.656 44.455 45.100 0.018 0.000 0.979 28 G HN 0.532 nan 8.290 nan 0.000 0.490 29 W N 0.889 122.146 121.300 -0.071 0.000 2.968 29 W HA 0.575 5.235 4.660 0.000 0.000 0.337 29 W C -1.828 174.658 176.519 -0.055 0.000 1.060 29 W CA -0.642 56.663 57.345 -0.066 0.000 1.240 29 W CB 1.522 30.946 29.460 -0.059 0.000 1.370 29 W HN 0.299 nan 8.180 nan 0.000 0.459 30 L N 4.882 125.993 121.223 -0.187 0.000 2.331 30 L HA 0.488 4.828 4.340 0.000 0.000 0.275 30 L C 1.715 178.581 176.870 -0.006 0.000 1.022 30 L CA -0.301 54.500 54.840 -0.066 0.000 0.812 30 L CB 1.409 43.400 42.059 -0.114 0.000 1.257 30 L HN 0.606 nan 8.230 nan 0.000 0.435 31 R N 2.108 122.635 120.500 0.045 0.000 2.115 31 R HA 0.048 4.388 4.340 0.000 0.000 0.230 31 R C 0.554 176.869 176.300 0.024 0.000 1.111 31 R CA 1.213 57.350 56.100 0.063 0.000 0.976 31 R CB -0.861 29.464 30.300 0.042 0.000 0.870 31 R HN 0.385 nan 8.270 nan 0.000 0.445 32 V N 2.860 122.766 119.914 -0.012 0.000 2.277 32 V HA 0.271 4.392 4.120 0.000 0.000 0.269 32 V C -2.507 173.537 176.094 -0.083 0.000 1.036 32 V CA -2.262 60.021 62.300 -0.029 0.000 0.821 32 V CB 1.228 33.042 31.823 -0.014 0.000 1.052 32 V HN 0.256 nan 8.190 nan 0.000 0.462 33 P HA 0.109 nan 4.420 nan 0.000 0.261 33 P C -0.438 176.765 177.300 -0.163 0.000 1.173 33 P CA 0.517 63.495 63.100 -0.203 0.000 0.760 33 P CB 0.327 31.912 31.700 -0.193 0.000 0.783 34 Q N 4.197 123.876 119.800 -0.202 0.000 2.418 34 Q HA 0.269 4.610 4.340 0.000 0.000 0.282 34 Q C -1.919 173.945 176.000 -0.227 0.000 1.044 34 Q CA -1.721 53.995 55.803 -0.146 0.000 0.813 34 Q CB 2.311 31.004 28.738 -0.074 0.000 1.428 34 Q HN 0.251 nan 8.270 nan 0.000 0.402 35 P HA -0.083 nan 4.420 nan 0.000 0.229 35 P C -0.723 176.152 177.300 -0.708 0.000 1.160 35 P CA 1.246 64.068 63.100 -0.464 0.000 0.777 35 P CB 0.406 31.839 31.700 -0.444 0.000 0.814 36 Y N -1.659 118.575 120.300 -0.110 0.000 2.588 36 Y HA 0.399 4.949 4.550 0.000 0.000 0.343 36 Y C -0.201 175.649 175.900 -0.084 0.000 1.065 36 Y CA -1.147 56.897 58.100 -0.093 0.000 1.038 36 Y CB 1.192 39.613 38.460 -0.064 0.000 1.297 36 Y HN -0.204 nan 8.280 nan 0.000 0.467 37 c N 1.835 120.495 118.600 0.101 0.000 2.264 37 c HA 0.680 5.251 4.570 0.000 0.000 0.324 37 c C -0.350 173.782 174.090 0.070 0.000 1.267 37 c CA -0.382 55.980 56.329 0.054 0.000 1.618 37 c CB -1.082 41.445 42.510 0.029 0.000 2.278 37 c HN 0.761 nan 8.230 nan 0.000 0.499 38 S N 4.916 120.644 115.700 0.047 0.000 2.400 38 S HA 0.313 4.783 4.470 0.000 0.000 0.295 38 S C -0.023 174.603 174.600 0.044 0.000 1.113 38 S CA -0.356 57.860 58.200 0.028 0.000 1.064 38 S CB 0.510 63.712 63.200 0.003 0.000 0.990 38 S HN 0.694 nan 8.310 nan 0.000 0.502 39 V N 4.728 124.684 119.914 0.070 0.000 2.465 39 V HA 0.408 4.528 4.120 0.000 0.000 0.279 39 V C 0.387 176.547 176.094 0.110 0.000 1.045 39 V CA -0.605 61.766 62.300 0.117 0.000 0.938 39 V CB 1.135 33.092 31.823 0.223 0.000 0.986 39 V HN 0.828 nan 8.190 nan 0.000 0.467 40 N N 4.931 123.695 118.700 0.106 0.000 2.653 40 N HA 0.310 5.050 4.740 0.000 0.000 0.261 40 N C -1.703 173.869 175.510 0.104 0.000 1.216 40 N CA -0.304 52.799 53.050 0.089 0.000 0.784 40 N CB 1.603 40.114 38.487 0.041 0.000 1.327 40 N HN 0.694 nan 8.380 nan 0.000 0.539 41 L N 2.684 124.002 121.223 0.158 0.000 2.365 41 L HA 0.631 4.971 4.340 0.000 0.000 0.273 41 L C -0.920 176.022 176.870 0.120 0.000 1.000 41 L CA -0.670 54.239 54.840 0.115 0.000 0.819 41 L CB 1.902 44.010 42.059 0.081 0.000 1.284 41 L HN 0.051 nan 8.230 nan 0.000 0.418 42 V N 4.694 124.663 119.914 0.091 0.000 2.406 42 V HA 0.288 4.408 4.120 0.000 0.000 0.272 42 V C 0.257 176.410 176.094 0.098 0.000 1.043 42 V CA -0.726 61.624 62.300 0.085 0.000 0.915 42 V CB 0.913 32.773 31.823 0.062 0.000 0.988 42 V HN 0.724 nan 8.190 nan 0.000 0.466 43 E N 2.482 122.737 120.200 0.092 0.000 2.410 43 E HA 0.055 4.405 4.350 0.000 0.000 0.255 43 E C 1.409 178.027 176.600 0.031 0.000 1.194 43 E CA 0.523 56.976 56.400 0.088 0.000 0.955 43 E CB 0.717 30.459 29.700 0.071 0.000 0.988 43 E HN 0.853 nan 8.360 nan 0.000 0.461 44 T N -1.763 112.766 114.554 -0.042 0.000 2.929 44 T HA -0.170 4.181 4.350 0.000 0.000 0.271 44 T C 0.896 175.566 174.700 -0.049 0.000 1.085 44 T CA 1.354 63.390 62.100 -0.107 0.000 1.125 44 T CB -0.112 68.635 68.868 -0.203 0.000 0.874 44 T HN 0.451 nan 8.240 nan 0.000 0.494 45 D N 0.679 121.067 120.400 -0.021 0.000 2.339 45 D HA 0.238 4.878 4.640 0.000 0.000 0.217 45 D C 1.622 177.923 176.300 0.002 0.000 1.050 45 D CA 0.520 54.514 54.000 -0.010 0.000 0.856 45 D CB -0.565 40.234 40.800 -0.002 0.000 0.922 45 D HN 0.593 nan 8.370 nan 0.000 0.518 46 G N 0.358 109.164 108.800 0.010 0.000 2.194 46 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 46 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 46 G C 0.403 175.320 174.900 0.028 0.000 0.987 46 G CA 0.257 45.368 45.100 0.017 0.000 0.635 46 G HN 0.715 nan 8.290 nan 0.000 0.520 47 S N 0.218 115.939 115.700 0.035 0.000 2.585 47 S HA 0.698 5.168 4.470 0.000 0.000 0.273 47 S C 0.470 175.110 174.600 0.066 0.000 1.339 47 S CA -0.355 57.872 58.200 0.046 0.000 1.028 47 S CB 1.745 64.974 63.200 0.049 0.000 0.906 47 S HN 0.523 nan 8.310 nan 0.000 0.528 48 I N 1.256 121.866 120.570 0.066 0.000 2.676 48 I HA 0.532 4.702 4.170 0.000 0.000 0.309 48 I C -0.709 175.492 176.117 0.140 0.000 0.990 48 I CA -0.797 60.555 61.300 0.086 0.000 1.168 48 I CB 1.464 39.490 38.000 0.044 0.000 1.343 48 I HN 0.697 nan 8.210 nan 0.000 0.482 49 F N 4.255 124.209 119.950 0.006 0.000 2.539 49 F HA 0.475 5.002 4.527 0.000 0.000 0.318 49 F C -0.789 175.012 175.800 0.001 0.000 1.135 49 F CA -0.418 57.584 58.000 0.004 0.000 0.915 49 F CB 1.379 40.381 39.000 0.003 0.000 1.176 49 F HN 0.465 nan 8.300 nan 0.000 0.440 50 N N 4.355 122.732 118.700 -0.539 0.000 2.599 50 N HA 0.311 5.051 4.740 0.000 0.000 0.283 50 N C -2.024 173.222 175.510 -0.439 0.000 1.160 50 N CA -0.328 52.532 53.050 -0.316 0.000 0.869 50 N CB 0.962 39.363 38.487 -0.144 0.000 1.448 50 N HN 0.497 nan 8.380 nan 0.000 0.535 51 E N 0.903 120.904 120.200 -0.333 0.000 2.408 51 E HA 0.381 4.732 4.350 0.000 0.000 0.275 51 E C -1.108 175.455 176.600 -0.062 0.000 0.935 51 E CA -0.746 55.520 56.400 -0.223 0.000 0.775 51 E CB 2.039 31.596 29.700 -0.238 0.000 1.277 51 E HN 0.338 nan 8.360 nan 0.000 0.455 52 S N 1.384 117.049 115.700 -0.058 0.000 2.420 52 S HA 0.494 4.964 4.470 0.000 0.000 0.313 52 S C -0.046 174.595 174.600 0.068 0.000 1.079 52 S CA -0.506 57.677 58.200 -0.029 0.000 1.104 52 S CB 0.078 63.179 63.200 -0.165 0.000 0.969 52 S HN 0.185 nan 8.310 nan 0.000 0.471 53 L N 2.053 123.350 121.223 0.124 0.000 2.334 53 L HA 0.497 4.837 4.340 0.000 0.000 0.270 53 L C 0.774 177.726 176.870 0.136 0.000 1.018 53 L CA -0.955 53.959 54.840 0.124 0.000 0.811 53 L CB 1.044 43.149 42.059 0.076 0.000 1.271 53 L HN 0.365 nan 8.230 nan 0.000 0.443 54 T N 1.645 116.206 114.554 0.011 0.000 2.946 54 T HA 0.356 4.706 4.350 0.000 0.000 0.311 54 T C 0.014 174.561 174.700 -0.254 0.000 1.063 54 T CA -0.072 61.919 62.100 -0.182 0.000 1.139 54 T CB 0.636 69.335 68.868 -0.281 0.000 0.994 54 T HN 0.673 nan 8.240 nan 0.000 0.547 55 A N 3.213 125.837 122.820 -0.327 0.000 2.475 55 A HA 0.683 5.003 4.320 0.000 0.000 0.301 55 A C 0.359 177.663 177.584 -0.467 0.000 1.059 55 A CA -1.049 50.794 52.037 -0.324 0.000 0.710 55 A CB 0.739 19.587 19.000 -0.253 0.000 1.288 55 A HN 0.784 nan 8.150 nan 0.000 0.408 56 N N 0.382 118.672 118.700 -0.684 0.000 2.725 56 N HA -0.148 4.592 4.740 0.000 0.000 0.249 56 N C -0.800 174.299 175.510 -0.685 0.000 1.103 56 N CA 1.436 53.708 53.050 -1.296 0.000 0.707 56 N CB -0.665 37.148 38.487 -1.124 0.000 1.043 56 N HN 0.741 nan 8.380 nan 0.000 0.553 57 D N 0.005 120.252 120.400 -0.256 0.000 2.380 57 D HA 0.152 4.792 4.640 0.000 0.000 0.230 57 D C -1.212 175.249 176.300 0.269 0.000 1.154 57 D CA -2.199 51.799 54.000 -0.004 0.000 0.859 57 D CB 1.092 41.900 40.800 0.013 0.000 1.045 57 D HN 0.094 nan 8.370 nan 0.000 0.495 58 P HA -0.108 nan 4.420 nan 0.000 0.218 58 P C 0.612 178.037 177.300 0.208 0.000 1.149 58 P CA 0.798 64.081 63.100 0.305 0.000 0.817 58 P CB 0.661 32.488 31.700 0.212 0.000 0.785 59 D N -0.984 119.519 120.400 0.171 0.000 2.149 59 D HA -0.089 4.551 4.640 0.000 0.000 0.201 59 D C 1.842 178.233 176.300 0.153 0.000 0.972 59 D CA 0.718 54.794 54.000 0.126 0.000 0.835 59 D CB -0.749 40.105 40.800 0.091 0.000 0.966 59 D HN 0.186 nan 8.370 nan 0.000 0.476 60 F N 1.226 121.220 119.950 0.074 0.000 2.206 60 F HA -0.127 4.400 4.527 0.000 0.000 0.298 60 F C 2.136 177.984 175.800 0.080 0.000 1.090 60 F CA 0.475 58.519 58.000 0.073 0.000 1.323 60 F CB 0.061 39.109 39.000 0.081 0.000 1.028 60 F HN -0.140 nan 8.300 nan 0.000 0.492 61 L N 0.929 122.402 121.223 0.417 0.000 2.046 61 L HA -0.061 4.280 4.340 0.000 0.000 0.208 61 L C 2.311 179.225 176.870 0.075 0.000 1.077 61 L CA 2.074 57.051 54.840 0.229 0.000 0.747 61 L CB -1.182 40.952 42.059 0.125 0.000 0.896 61 L HN 0.107 nan 8.230 nan 0.000 0.432 62 A N -1.769 121.088 122.820 0.063 0.000 2.172 62 A HA -0.065 4.255 4.320 0.000 0.000 0.216 62 A C 1.753 179.325 177.584 -0.019 0.000 1.154 62 A CA 1.480 53.524 52.037 0.012 0.000 0.701 62 A CB -0.976 18.038 19.000 0.023 0.000 0.789 62 A HN 0.600 nan 8.150 nan 0.000 0.465 63 T N -3.387 111.137 114.554 -0.050 0.000 3.182 63 T HA 0.341 4.691 4.350 0.000 0.000 0.277 63 T C 0.294 174.907 174.700 -0.145 0.000 1.013 63 T CA -0.013 62.026 62.100 -0.102 0.000 0.900 63 T CB 0.032 68.817 68.868 -0.139 0.000 1.098 63 T HN 0.057 nan 8.240 nan 0.000 0.543 64 S N 2.129 117.771 115.700 -0.097 0.000 2.580 64 S HA 0.245 4.715 4.470 0.000 0.000 0.274 64 S C 0.474 175.055 174.600 -0.032 0.000 1.329 64 S CA -0.606 57.554 58.200 -0.066 0.000 1.036 64 S CB 0.800 64.025 63.200 0.042 0.000 0.919 64 S HN 0.336 nan 8.310 nan 0.000 0.515 65 D N 0.688 121.079 120.400 -0.015 0.000 2.349 65 D HA 0.221 4.861 4.640 0.000 0.000 0.214 65 D C -0.229 176.086 176.300 0.025 0.000 1.063 65 D CA 0.305 54.313 54.000 0.015 0.000 0.847 65 D CB 0.306 41.123 40.800 0.029 0.000 0.933 65 D HN 0.209 nan 8.370 nan 0.000 0.513 66 L N 0.645 121.867 121.223 -0.001 0.000 2.592 66 L HA 0.331 4.671 4.340 0.000 0.000 0.258 66 L C -2.277 174.563 176.870 -0.049 0.000 0.926 66 L CA -0.909 53.909 54.840 -0.036 0.000 0.885 66 L CB 2.172 44.193 42.059 -0.063 0.000 1.380 66 L HN -0.244 nan 8.230 nan 0.000 0.415 67 L N 5.312 126.484 121.223 -0.086 0.000 2.276 67 L HA 0.608 4.948 4.340 0.000 0.000 0.286 67 L C -1.521 175.262 176.870 -0.145 0.000 1.024 67 L CA -0.101 54.677 54.840 -0.103 0.000 0.826 67 L CB 1.198 43.181 42.059 -0.126 0.000 1.211 67 L HN 0.734 nan 8.230 nan 0.000 0.422 68 L N 6.286 127.415 121.223 -0.157 0.000 2.265 68 L HA 0.614 4.954 4.340 0.000 0.000 0.289 68 L C -1.090 175.659 176.870 -0.202 0.000 1.033 68 L CA -0.578 54.117 54.840 -0.242 0.000 0.814 68 L CB 1.408 43.264 42.059 -0.339 0.000 1.203 68 L HN 0.439 nan 8.230 nan 0.000 0.423 69 V N 3.350 123.146 119.914 -0.196 0.000 2.435 69 V HA 0.393 4.514 4.120 0.000 0.000 0.290 69 V C 0.684 176.702 176.094 -0.126 0.000 1.030 69 V CA -0.225 61.988 62.300 -0.144 0.000 0.881 69 V CB 1.515 33.259 31.823 -0.132 0.000 0.983 69 V HN 0.855 nan 8.190 nan 0.000 0.445 70 T N 1.740 116.238 114.554 -0.093 0.000 3.442 70 T HA 0.463 4.813 4.350 0.000 0.000 0.295 70 T C -0.067 174.594 174.700 -0.065 0.000 1.007 70 T CA -0.242 61.826 62.100 -0.054 0.000 0.962 70 T CB -0.319 68.547 68.868 -0.003 0.000 1.187 70 T HN 0.248 nan 8.240 nan 0.000 0.490 71 L N 1.128 122.280 121.223 -0.119 0.000 2.454 71 L HA 0.528 4.868 4.340 0.000 0.000 0.256 71 L C 0.675 177.391 176.870 -0.258 0.000 1.136 71 L CA -1.339 53.381 54.840 -0.200 0.000 0.804 71 L CB 0.592 42.495 42.059 -0.261 0.000 1.181 71 L HN 0.036 nan 8.230 nan 0.000 0.469 72 K N 0.567 120.741 120.400 -0.378 0.000 2.276 72 K HA 0.124 4.444 4.320 0.000 0.000 0.259 72 K C 0.826 177.039 176.600 -0.644 0.000 1.001 72 K CA 0.206 56.244 56.287 -0.415 0.000 0.927 72 K CB 0.691 32.909 32.500 -0.470 0.000 0.969 72 K HN 0.717 nan 8.250 nan 0.000 0.490 73 A N 2.810 125.281 122.820 -0.582 0.000 1.908 73 A HA -0.159 4.161 4.320 0.000 0.000 0.218 73 A C 1.774 178.748 177.584 -1.018 0.000 1.181 73 A CA 1.719 53.182 52.037 -0.957 0.000 0.627 73 A CB -0.791 17.693 19.000 -0.860 0.000 0.818 73 A HN 0.925 nan 8.150 nan 0.000 0.445 74 W N -0.483 120.462 121.300 -0.590 0.000 2.825 74 W HA -0.024 4.637 4.660 0.000 0.000 0.243 74 W C 1.114 177.503 176.519 -0.217 0.000 1.293 74 W CA 0.856 58.016 57.345 -0.308 0.000 1.403 74 W CB -0.679 28.798 29.460 0.028 0.000 1.134 74 W HN 0.473 nan 8.180 nan 0.000 0.666 75 Q N 0.762 120.147 119.800 -0.690 0.000 2.373 75 Q HA -0.040 4.300 4.340 0.000 0.000 0.210 75 Q C 2.530 178.311 176.000 -0.364 0.000 0.913 75 Q CA 0.654 56.114 55.803 -0.573 0.000 0.911 75 Q CB -0.039 28.216 28.738 -0.806 0.000 1.040 75 Q HN 0.057 nan 8.270 nan 0.000 0.521 76 V N 1.452 121.113 119.914 -0.422 0.000 2.219 76 V HA -0.346 3.775 4.120 0.000 0.000 0.248 76 V C 2.482 178.450 176.094 -0.209 0.000 1.053 76 V CA 2.382 64.491 62.300 -0.319 0.000 1.009 76 V CB -1.008 30.576 31.823 -0.400 0.000 0.636 76 V HN 0.514 nan 8.190 nan 0.000 0.445 77 S N -0.276 115.318 115.700 -0.177 0.000 2.382 77 S HA -0.251 4.219 4.470 0.000 0.000 0.228 77 S C 1.689 176.243 174.600 -0.076 0.000 1.027 77 S CA 1.696 59.836 58.200 -0.099 0.000 0.991 77 S CB -0.622 62.549 63.200 -0.049 0.000 0.823 77 S HN 0.623 nan 8.310 nan 0.000 0.469 78 D N 2.359 122.720 120.400 -0.064 0.000 2.117 78 D HA 0.045 4.685 4.640 0.000 0.000 0.197 78 D C 2.338 178.599 176.300 -0.066 0.000 0.987 78 D CA 1.492 55.465 54.000 -0.044 0.000 0.829 78 D CB -0.687 40.104 40.800 -0.015 0.000 0.961 78 D HN 0.580 nan 8.370 nan 0.000 0.460 79 A N 0.739 123.502 122.820 -0.095 0.000 1.898 79 A HA -0.105 4.215 4.320 0.000 0.000 0.216 79 A C 2.560 180.056 177.584 -0.146 0.000 1.181 79 A CA 1.027 53.000 52.037 -0.107 0.000 0.620 79 A CB -0.712 18.218 19.000 -0.116 0.000 0.819 79 A HN 0.127 nan 8.150 nan 0.000 0.442 80 V N 0.239 120.066 119.914 -0.146 0.000 2.295 80 V HA -0.284 3.836 4.120 0.000 0.000 0.246 80 V C 2.444 178.458 176.094 -0.133 0.000 1.049 80 V CA 2.398 64.606 62.300 -0.153 0.000 1.024 80 V CB -0.677 31.066 31.823 -0.133 0.000 0.648 80 V HN 0.549 nan 8.190 nan 0.000 0.447 81 K N 0.752 121.093 120.400 -0.099 0.000 2.097 81 K HA -0.164 4.156 4.320 0.000 0.000 0.206 81 K C 2.401 178.951 176.600 -0.083 0.000 1.049 81 K CA 1.670 57.911 56.287 -0.077 0.000 0.933 81 K CB -0.365 32.104 32.500 -0.051 0.000 0.717 81 K HN 0.650 nan 8.250 nan 0.000 0.442 82 S N 1.133 116.780 115.700 -0.089 0.000 2.382 82 S HA -0.116 4.354 4.470 0.000 0.000 0.228 82 S C 1.849 176.369 174.600 -0.133 0.000 1.027 82 S CA 0.990 59.141 58.200 -0.082 0.000 0.991 82 S CB -0.347 62.818 63.200 -0.057 0.000 0.823 82 S HN 0.229 nan 8.310 nan 0.000 0.469 83 L N 0.573 121.668 121.223 -0.214 0.000 2.554 83 L HA 0.343 4.683 4.340 0.000 0.000 0.225 83 L C 2.859 179.605 176.870 -0.206 0.000 1.104 83 L CA 0.588 55.249 54.840 -0.298 0.000 0.866 83 L CB -0.592 41.176 42.059 -0.485 0.000 1.047 83 L HN 0.441 nan 8.230 nan 0.000 0.468 84 A N 0.567 123.297 122.820 -0.150 0.000 2.015 84 A HA -0.165 4.156 4.320 0.000 0.000 0.219 84 A C 2.462 179.994 177.584 -0.086 0.000 1.163 84 A CA 1.687 53.655 52.037 -0.115 0.000 0.646 84 A CB -0.354 18.588 19.000 -0.096 0.000 0.806 84 A HN 0.477 nan 8.150 nan 0.000 0.448 85 S N -1.597 114.059 115.700 -0.074 0.000 2.489 85 S HA -0.049 4.421 4.470 0.000 0.000 0.228 85 S C 1.545 176.117 174.600 -0.047 0.000 0.995 85 S CA 1.549 59.719 58.200 -0.050 0.000 0.934 85 S CB -0.456 62.722 63.200 -0.036 0.000 0.771 85 S HN 0.422 nan 8.310 nan 0.000 0.522 86 T N 1.552 116.067 114.554 -0.065 0.000 3.021 86 T HA 0.333 4.683 4.350 0.000 0.000 0.245 86 T C 0.435 175.101 174.700 -0.057 0.000 1.028 86 T CA -0.154 61.915 62.100 -0.051 0.000 1.139 86 T CB -0.280 68.556 68.868 -0.053 0.000 0.884 86 T HN 0.336 nan 8.240 nan 0.000 0.457 87 L N 3.354 124.523 121.223 -0.090 0.000 2.483 87 L HA 0.274 4.614 4.340 0.000 0.000 0.276 87 L C -2.506 174.331 176.870 -0.054 0.000 1.213 87 L CA -1.820 52.973 54.840 -0.078 0.000 0.843 87 L CB 0.102 42.094 42.059 -0.112 0.000 1.107 87 L HN -0.079 nan 8.230 nan 0.000 0.487 88 P HA -0.057 nan 4.420 nan 0.000 0.265 88 P C 0.415 177.696 177.300 -0.031 0.000 1.193 88 P CA 0.025 63.107 63.100 -0.029 0.000 0.765 88 P CB 0.644 32.332 31.700 -0.021 0.000 0.823 89 V N 2.856 122.756 119.914 -0.025 0.000 3.488 89 V HA -0.117 4.003 4.120 0.000 0.000 0.273 89 V C 1.220 177.305 176.094 -0.014 0.000 1.209 89 V CA 2.453 64.738 62.300 -0.025 0.000 1.179 89 V CB -1.482 30.331 31.823 -0.017 0.000 0.842 89 V HN 0.754 nan 8.190 nan 0.000 0.515 90 T N -4.904 109.648 114.554 -0.003 0.000 2.975 90 T HA 0.144 4.494 4.350 0.000 0.000 0.257 90 T C 0.830 175.549 174.700 0.031 0.000 1.003 90 T CA 0.129 62.245 62.100 0.026 0.000 0.932 90 T CB 0.050 68.937 68.868 0.031 0.000 1.087 90 T HN 0.360 nan 8.240 nan 0.000 0.512 91 T N 5.285 119.836 114.554 -0.004 0.000 2.794 91 T HA 0.407 4.757 4.350 0.000 0.000 0.296 91 T C -2.680 171.983 174.700 -0.063 0.000 0.949 91 T CA -1.088 61.008 62.100 -0.007 0.000 1.101 91 T CB 1.116 69.971 68.868 -0.022 0.000 0.905 91 T HN 0.141 nan 8.240 nan 0.000 0.516 92 P HA 0.302 nan 4.420 nan 0.000 0.271 92 P C -0.625 176.589 177.300 -0.144 0.000 1.216 92 P CA -0.227 62.767 63.100 -0.177 0.000 0.776 92 P CB 0.485 32.089 31.700 -0.160 0.000 0.881 93 I N 3.426 123.896 120.570 -0.166 0.000 2.362 93 I HA 0.272 4.442 4.170 0.000 0.000 0.289 93 I C -0.006 176.017 176.117 -0.157 0.000 0.994 93 I CA -0.948 60.262 61.300 -0.151 0.000 1.158 93 I CB 1.410 39.326 38.000 -0.140 0.000 1.315 93 I HN 0.155 nan 8.210 nan 0.000 0.451 94 L N 8.412 129.532 121.223 -0.172 0.000 2.296 94 L HA 0.548 4.889 4.340 0.000 0.000 0.286 94 L C -1.072 175.684 176.870 -0.191 0.000 1.023 94 L CA -0.157 54.572 54.840 -0.185 0.000 0.812 94 L CB 1.164 43.088 42.059 -0.226 0.000 1.223 94 L HN 0.428 nan 8.230 nan 0.000 0.421 95 L N 6.742 127.862 121.223 -0.171 0.000 2.272 95 L HA 0.506 4.846 4.340 0.000 0.000 0.289 95 L C -0.585 176.158 176.870 -0.211 0.000 1.032 95 L CA -0.363 54.392 54.840 -0.143 0.000 0.810 95 L CB 1.276 43.286 42.059 -0.082 0.000 1.205 95 L HN 0.569 nan 8.230 nan 0.000 0.422 96 I N 4.507 124.973 120.570 -0.172 0.000 2.382 96 I HA 0.425 4.595 4.170 0.000 0.000 0.285 96 I C -0.302 175.757 176.117 -0.097 0.000 1.007 96 I CA -0.370 60.820 61.300 -0.183 0.000 1.142 96 I CB 0.782 38.705 38.000 -0.128 0.000 1.289 96 I HN 0.703 nan 8.210 nan 0.000 0.453 97 H N 3.632 122.638 119.070 -0.107 0.000 2.967 97 H HA 0.432 4.988 4.556 0.001 0.000 0.318 97 H C -1.679 173.591 175.328 -0.096 0.000 1.375 97 H CA -1.042 54.941 56.048 -0.107 0.000 1.132 97 H CB 0.992 30.655 29.762 -0.164 0.000 1.848 97 H HN 0.305 nan 8.280 nan 0.000 0.524 98 N N -0.381 118.398 118.700 0.132 0.000 2.476 98 N HA 0.453 5.193 4.740 0.000 0.000 0.275 98 N C 0.603 176.198 175.510 0.142 0.000 1.190 98 N CA 1.335 54.425 53.050 0.067 0.000 0.977 98 N CB 1.331 39.853 38.487 0.060 0.000 1.200 98 N HN 0.994 nan 8.380 nan 0.000 0.515 99 G N -0.028 108.788 108.800 0.026 0.000 2.781 99 G HA2 -0.165 3.796 3.960 0.000 0.000 0.683 99 G HA3 -0.165 3.796 3.960 0.000 0.000 0.683 99 G C -0.945 173.895 174.900 -0.099 0.000 1.390 99 G CA -0.514 44.587 45.100 0.002 0.000 0.850 99 G HN 0.473 nan 8.290 nan 0.000 0.557 100 M N 0.164 119.574 119.600 -0.316 0.000 2.593 100 M HA 0.659 5.139 4.480 0.000 0.000 0.290 100 M C 0.860 176.735 176.300 -0.709 0.000 1.244 100 M CA 0.280 55.136 55.300 -0.740 0.000 0.857 100 M CB 2.398 34.081 32.600 -1.528 0.000 1.738 100 M HN 2.448 nan 8.290 nan 0.000 0.461 101 G N -0.261 108.243 108.800 -0.494 0.000 2.205 101 G HA2 -0.203 3.757 3.960 0.000 0.000 0.180 101 G HA3 -0.203 3.757 3.960 0.000 0.000 0.180 101 G C 0.493 175.519 174.900 0.210 0.000 1.004 101 G CA 0.380 45.516 45.100 0.061 0.000 0.670 101 G HN 0.822 nan 8.290 nan 0.000 0.496 102 T N -1.219 113.387 114.554 0.086 0.000 3.009 102 T HA 0.243 4.593 4.350 0.000 0.000 0.258 102 T C 2.256 176.974 174.700 0.030 0.000 1.063 102 T CA 1.168 63.280 62.100 0.019 0.000 1.139 102 T CB 0.022 68.814 68.868 -0.128 0.000 0.890 102 T HN 0.076 nan 8.240 nan 0.000 0.471 103 I N 2.214 122.799 120.570 0.024 0.000 2.286 103 I HA -0.045 4.125 4.170 0.000 0.000 0.248 103 I C 2.386 178.529 176.117 0.043 0.000 1.115 103 I CA 1.227 62.537 61.300 0.017 0.000 1.392 103 I CB -1.285 36.717 38.000 0.003 0.000 1.065 103 I HN 0.267 nan 8.210 nan 0.000 0.418 104 E N 0.841 121.091 120.200 0.083 0.000 2.153 104 E HA -0.195 4.156 4.350 0.000 0.000 0.194 104 E C 1.998 178.637 176.600 0.066 0.000 0.988 104 E CA 0.914 57.367 56.400 0.088 0.000 0.811 104 E CB -0.218 29.565 29.700 0.137 0.000 0.746 104 E HN 0.530 nan 8.360 nan 0.000 0.466 105 E N -0.373 119.868 120.200 0.069 0.000 2.358 105 E HA 0.003 4.353 4.350 0.000 0.000 0.195 105 E C 0.698 177.310 176.600 0.019 0.000 1.010 105 E CA 0.391 56.822 56.400 0.052 0.000 0.856 105 E CB 0.215 29.956 29.700 0.069 0.000 0.795 105 E HN 0.227 nan 8.360 nan 0.000 0.504 106 L N 1.247 122.476 121.223 0.009 0.000 3.066 106 L HA 0.107 4.448 4.340 0.000 0.000 0.265 106 L C 1.682 178.546 176.870 -0.009 0.000 1.232 106 L CA -0.142 54.691 54.840 -0.012 0.000 1.031 106 L CB 0.285 42.325 42.059 -0.030 0.000 1.379 106 L HN 0.082 nan 8.230 nan 0.000 0.563 107 Q N -1.229 118.574 119.800 0.004 0.000 2.364 107 Q HA -0.094 4.247 4.340 0.000 0.000 0.207 107 Q C 0.775 176.774 176.000 -0.002 0.000 0.970 107 Q CA 1.108 56.914 55.803 0.005 0.000 0.888 107 Q CB -0.083 28.664 28.738 0.015 0.000 0.951 107 Q HN 0.333 nan 8.270 nan 0.000 0.469 108 N N 0.310 119.006 118.700 -0.006 0.000 2.280 108 N HA 0.155 4.895 4.740 0.000 0.000 0.192 108 N C -0.248 175.251 175.510 -0.018 0.000 1.109 108 N CA -0.025 53.020 53.050 -0.009 0.000 0.855 108 N CB 0.438 38.920 38.487 -0.007 0.000 0.974 108 N HN 0.214 nan 8.380 nan 0.000 0.482 109 I N 1.785 122.339 120.570 -0.026 0.000 2.752 109 I HA -0.102 4.068 4.170 0.000 0.000 0.289 109 I C 1.614 177.708 176.117 -0.037 0.000 1.197 109 I CA 0.656 61.932 61.300 -0.039 0.000 1.432 109 I CB 0.633 38.602 38.000 -0.052 0.000 1.359 109 I HN 0.129 nan 8.210 nan 0.000 0.571 110 Q N 3.932 123.709 119.800 -0.038 0.000 2.187 110 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 110 Q C 0.284 176.257 176.000 -0.044 0.000 0.957 110 Q CA 0.534 56.318 55.803 -0.032 0.000 0.857 110 Q CB 0.146 28.869 28.738 -0.026 0.000 0.929 110 Q HN 0.614 nan 8.270 nan 0.000 0.453 111 Q N 1.039 120.801 119.800 -0.064 0.000 2.524 111 Q HA 0.082 4.422 4.340 0.000 0.000 0.246 111 Q C -2.303 173.616 176.000 -0.134 0.000 1.063 111 Q CA -1.138 54.609 55.803 -0.092 0.000 0.945 111 Q CB -0.234 28.441 28.738 -0.105 0.000 1.292 111 Q HN -0.011 nan 8.270 nan 0.000 0.518 112 P HA 0.035 nan 4.420 nan 0.000 0.267 112 P C -1.323 175.807 177.300 -0.283 0.000 1.205 112 P CA -0.058 62.809 63.100 -0.388 0.000 0.765 112 P CB 0.454 31.566 31.700 -0.980 0.000 0.828 113 L N 5.037 126.142 121.223 -0.196 0.000 2.362 113 L HA 0.520 4.860 4.340 0.000 0.000 0.275 113 L C -1.452 175.355 176.870 -0.104 0.000 0.998 113 L CA -0.352 54.406 54.840 -0.136 0.000 0.820 113 L CB 1.115 43.116 42.059 -0.097 0.000 1.270 113 L HN 0.207 nan 8.230 nan 0.000 0.415 114 L N 5.442 126.601 121.223 -0.106 0.000 2.370 114 L HA 0.659 4.999 4.340 0.000 0.000 0.266 114 L C -0.345 176.445 176.870 -0.133 0.000 1.002 114 L CA -0.743 54.044 54.840 -0.087 0.000 0.818 114 L CB 2.035 44.073 42.059 -0.035 0.000 1.325 114 L HN 0.770 nan 8.230 nan 0.000 0.418 115 M N 1.133 120.635 119.600 -0.163 0.000 2.598 115 M HA 0.958 5.439 4.480 0.000 0.000 0.317 115 M C -0.669 175.493 176.300 -0.230 0.000 1.179 115 M CA -0.213 54.962 55.300 -0.208 0.000 0.936 115 M CB 2.596 35.084 32.600 -0.188 0.000 1.713 115 M HN 0.586 nan 8.290 nan 0.000 0.460 116 G N 0.400 109.036 108.800 -0.273 0.000 2.576 116 G HA2 0.588 4.548 3.960 0.000 0.000 0.290 116 G HA3 0.588 4.548 3.960 0.000 0.000 0.290 116 G C -1.963 172.802 174.900 -0.225 0.000 1.442 116 G CA -0.374 44.601 45.100 -0.209 0.000 0.792 116 G HN 0.889 nan 8.290 nan 0.000 0.491 117 T N -1.340 113.148 114.554 -0.110 0.000 2.853 117 T HA 0.736 5.087 4.350 0.000 0.000 0.311 117 T C -1.112 173.611 174.700 0.037 0.000 1.307 117 T CA -0.035 62.023 62.100 -0.069 0.000 1.019 117 T CB 2.108 70.916 68.868 -0.101 0.000 1.264 117 T HN 0.925 nan 8.240 nan 0.000 0.497 118 T N 0.164 114.760 114.554 0.070 0.000 2.906 118 T HA 0.618 4.968 4.350 0.000 0.000 0.295 118 T C 0.871 175.636 174.700 0.109 0.000 1.075 118 T CA 0.106 62.279 62.100 0.121 0.000 1.005 118 T CB 1.451 70.440 68.868 0.202 0.000 1.136 118 T HN 0.825 nan 8.240 nan 0.000 0.498 119 T N -0.319 114.291 114.554 0.093 0.000 3.085 119 T HA 0.313 4.663 4.350 0.000 0.000 0.264 119 T C 0.481 175.204 174.700 0.039 0.000 1.019 119 T CA -0.073 62.062 62.100 0.058 0.000 0.910 119 T CB -0.532 68.355 68.868 0.030 0.000 1.059 119 T HN 0.635 nan 8.240 nan 0.000 0.542 120 H N 1.820 120.914 119.070 0.041 0.000 2.852 120 H HA 0.555 5.111 4.556 0.000 0.000 0.362 120 H C 0.277 175.647 175.328 0.071 0.000 1.122 120 H CA 0.955 57.042 56.048 0.065 0.000 1.419 120 H CB 0.578 30.359 29.762 0.032 0.000 1.401 120 H HN 0.510 nan 8.280 nan 0.000 0.609 121 A N 1.649 124.607 122.820 0.229 0.000 2.335 121 A HA 0.712 5.033 4.320 0.000 0.000 0.304 121 A C -1.015 176.685 177.584 0.194 0.000 1.118 121 A CA -0.167 51.962 52.037 0.154 0.000 0.757 121 A CB 0.728 19.781 19.000 0.088 0.000 1.188 121 A HN 0.771 nan 8.150 nan 0.000 0.460 122 A N 2.787 125.683 122.820 0.126 0.000 2.375 122 A HA 0.763 5.083 4.320 0.000 0.000 0.295 122 A C -0.322 177.301 177.584 0.065 0.000 1.066 122 A CA -0.548 51.546 52.037 0.094 0.000 0.722 122 A CB 0.982 19.994 19.000 0.020 0.000 1.206 122 A HN 0.878 nan 8.150 nan 0.000 0.435 123 R N 1.504 122.042 120.500 0.062 0.000 2.589 123 R HA 0.576 4.916 4.340 0.000 0.000 0.293 123 R C -0.342 175.984 176.300 0.043 0.000 0.963 123 R CA -0.675 55.455 56.100 0.050 0.000 0.905 123 R CB 1.234 31.562 30.300 0.047 0.000 1.144 123 R HN 0.815 nan 8.270 nan 0.000 0.459 124 R N 2.733 123.256 120.500 0.039 0.000 2.295 124 R HA 0.141 4.482 4.340 0.000 0.000 0.324 124 R C -1.262 175.057 176.300 0.033 0.000 0.968 124 R CA -0.458 55.663 56.100 0.035 0.000 0.837 124 R CB 1.058 31.378 30.300 0.034 0.000 1.133 124 R HN 0.477 nan 8.270 nan 0.000 0.450 125 D N 4.014 124.432 120.400 0.030 0.000 2.479 125 D HA 0.267 4.907 4.640 0.000 0.000 0.247 125 D C 0.681 176.995 176.300 0.024 0.000 1.119 125 D CA 0.902 54.918 54.000 0.026 0.000 0.922 125 D CB 1.141 41.956 40.800 0.025 0.000 1.014 125 D HN 0.879 nan 8.370 nan 0.000 0.510 126 G N 4.607 113.420 108.800 0.023 0.000 2.557 126 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 126 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 126 G C 0.821 175.733 174.900 0.021 0.000 1.162 126 G CA -0.003 45.109 45.100 0.020 0.000 0.964 126 G HN 0.524 nan 8.290 nan 0.000 0.541 127 N N 0.662 119.373 118.700 0.019 0.000 2.230 127 N HA 0.286 5.026 4.740 0.000 0.000 0.202 127 N C 0.079 175.603 175.510 0.024 0.000 1.119 127 N CA 0.585 53.647 53.050 0.019 0.000 0.851 127 N CB 1.216 39.711 38.487 0.014 0.000 0.990 127 N HN 0.392 nan 8.380 nan 0.000 0.497 128 V N 2.276 122.205 119.914 0.025 0.000 2.427 128 V HA 0.352 4.472 4.120 0.000 0.000 0.286 128 V C -0.030 176.085 176.094 0.036 0.000 1.034 128 V CA -0.651 61.667 62.300 0.031 0.000 0.893 128 V CB 2.104 33.944 31.823 0.029 0.000 0.982 128 V HN -0.015 nan 8.190 nan 0.000 0.452 129 I N 5.693 126.288 120.570 0.042 0.000 2.377 129 I HA 0.494 4.664 4.170 0.000 0.000 0.293 129 I C -0.334 175.814 176.117 0.052 0.000 0.987 129 I CA -0.795 60.530 61.300 0.041 0.000 1.185 129 I CB 1.634 39.653 38.000 0.032 0.000 1.341 129 I HN 0.408 nan 8.210 nan 0.000 0.455 130 I N 5.163 125.768 120.570 0.058 0.000 2.362 130 I HA 0.235 4.405 4.170 0.000 0.000 0.289 130 I C 0.505 176.694 176.117 0.120 0.000 0.994 130 I CA -0.336 61.009 61.300 0.075 0.000 1.158 130 I CB 0.816 38.850 38.000 0.056 0.000 1.315 130 I HN 0.439 nan 8.210 nan 0.000 0.451 131 H N 6.160 125.230 119.070 0.001 0.000 3.067 131 H HA 0.202 4.759 4.556 0.000 0.000 0.265 131 H C 0.536 175.870 175.328 0.010 0.000 1.234 131 H CA -0.394 55.653 56.048 -0.003 0.000 1.452 131 H CB 0.967 30.715 29.762 -0.023 0.000 1.527 131 H HN 0.557 nan 8.280 nan 0.000 0.486 132 V N 4.356 124.334 119.914 0.106 0.000 2.323 132 V HA 0.011 4.131 4.120 0.000 0.000 0.244 132 V C 1.057 177.102 176.094 -0.081 0.000 1.041 132 V CA 1.554 63.859 62.300 0.009 0.000 1.025 132 V CB -0.211 31.636 31.823 0.040 0.000 0.656 132 V HN 0.821 nan 8.190 nan 0.000 0.451 133 A N -0.751 122.018 122.820 -0.084 0.000 2.594 133 A HA 0.582 4.902 4.320 0.000 0.000 0.295 133 A C -0.738 176.741 177.584 -0.174 0.000 1.071 133 A CA -0.721 51.218 52.037 -0.162 0.000 0.685 133 A CB 1.076 20.027 19.000 -0.081 0.000 1.285 133 A HN 0.180 nan 8.150 nan 0.000 0.405 134 N N -0.165 118.374 118.700 -0.268 0.000 2.381 134 N HA 0.679 5.420 4.740 0.000 0.000 0.254 134 N C 0.373 175.543 175.510 -0.568 0.000 1.264 134 N CA 1.029 53.875 53.050 -0.341 0.000 0.942 134 N CB 1.577 39.946 38.487 -0.198 0.000 1.190 134 N HN 1.160 nan 8.380 nan 0.000 0.495 135 G N -0.636 107.536 108.800 -1.048 0.000 2.435 135 G HA2 0.386 4.346 3.960 0.000 0.000 0.296 135 G HA3 0.386 4.346 3.960 0.000 0.000 0.296 135 G C -1.657 173.000 174.900 -0.406 0.000 1.240 135 G CA -0.548 44.217 45.100 -0.558 0.000 0.872 135 G HN 0.491 nan 8.290 nan 0.000 0.480 136 I N 0.230 120.693 120.570 -0.179 0.000 2.569 136 I HA 0.682 4.852 4.170 0.000 0.000 0.296 136 I C -0.774 175.272 176.117 -0.119 0.000 1.028 136 I CA -0.600 60.620 61.300 -0.133 0.000 1.082 136 I CB 2.384 40.247 38.000 -0.228 0.000 1.264 136 I HN 0.441 nan 8.210 nan 0.000 0.429 137 T N 5.014 119.533 114.554 -0.058 0.000 2.772 137 T HA 0.427 4.778 4.350 0.000 0.000 0.288 137 T C -0.963 173.680 174.700 -0.096 0.000 0.994 137 T CA -0.267 61.843 62.100 0.016 0.000 0.951 137 T CB 0.312 69.325 68.868 0.242 0.000 0.933 137 T HN 0.466 nan 8.240 nan 0.000 0.447 138 H N 2.681 121.786 119.070 0.059 0.000 2.517 138 H HA 0.656 5.213 4.556 0.000 0.000 0.317 138 H C 0.397 175.692 175.328 -0.056 0.000 1.080 138 H CA -0.721 55.341 56.048 0.023 0.000 1.301 138 H CB 0.755 30.424 29.762 -0.156 0.000 1.425 138 H HN 0.608 nan 8.280 nan 0.000 0.471 139 I N -0.093 120.527 120.570 0.083 0.000 3.145 139 I HA 0.983 5.153 4.170 0.000 0.000 0.313 139 I C -0.052 175.874 176.117 -0.319 0.000 1.122 139 I CA -0.971 60.285 61.300 -0.075 0.000 0.987 139 I CB 2.591 40.595 38.000 0.006 0.000 1.236 139 I HN 0.697 nan 8.210 nan 0.000 0.453 140 G N 1.425 109.920 108.800 -0.508 0.000 2.430 140 G HA2 0.498 4.459 3.960 0.000 0.000 0.300 140 G HA3 0.498 4.459 3.960 0.000 0.000 0.300 140 G C -3.394 171.179 174.900 -0.546 0.000 1.330 140 G CA -0.860 43.623 45.100 -1.030 0.000 0.813 140 G HN 0.523 nan 8.290 nan 0.000 0.487 141 P HA 0.389 nan 4.420 nan 0.000 0.281 141 P C 0.688 177.949 177.300 -0.065 0.000 1.252 141 P CA 0.425 63.489 63.100 -0.059 0.000 0.778 141 P CB 1.832 33.605 31.700 0.122 0.000 0.895 142 A N 5.203 127.997 122.820 -0.043 0.000 1.897 142 A HA -0.056 4.264 4.320 0.000 0.000 0.215 142 A C 1.172 178.755 177.584 -0.001 0.000 1.181 142 A CA 1.180 53.193 52.037 -0.040 0.000 0.620 142 A CB -0.302 18.669 19.000 -0.048 0.000 0.821 142 A HN 0.561 nan 8.150 nan 0.000 0.443 143 R N -2.305 118.205 120.500 0.017 0.000 2.950 143 R HA 0.448 4.788 4.340 0.000 0.000 0.253 143 R C 0.741 177.075 176.300 0.057 0.000 1.168 143 R CA -0.615 55.506 56.100 0.035 0.000 1.014 143 R CB 0.466 30.782 30.300 0.027 0.000 1.228 143 R HN 0.252 nan 8.270 nan 0.000 0.487 144 Q N 0.980 120.816 119.800 0.059 0.000 2.170 144 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 144 Q C 1.581 177.635 176.000 0.090 0.000 0.976 144 Q CA 1.371 57.218 55.803 0.073 0.000 0.858 144 Q CB 0.094 28.868 28.738 0.059 0.000 0.907 144 Q HN 0.485 nan 8.270 nan 0.000 0.433 145 Q N 0.436 120.284 119.800 0.079 0.000 2.515 145 Q HA -0.115 4.226 4.340 0.000 0.000 0.212 145 Q C -0.104 175.974 176.000 0.131 0.000 0.970 145 Q CA 0.912 56.770 55.803 0.092 0.000 0.941 145 Q CB 0.249 29.025 28.738 0.064 0.000 0.998 145 Q HN 0.337 nan 8.270 nan 0.000 0.518 146 D N 0.710 121.194 120.400 0.139 0.000 2.402 146 D HA 0.114 4.754 4.640 0.000 0.000 0.216 146 D C 1.313 177.837 176.300 0.373 0.000 1.128 146 D CA 0.411 54.529 54.000 0.196 0.000 0.833 146 D CB 0.420 41.273 40.800 0.088 0.000 0.971 146 D HN 0.467 nan 8.370 nan 0.000 0.503 147 G N 0.685 109.678 108.800 0.321 0.000 2.625 147 G HA2 -0.158 3.803 3.960 0.000 0.000 0.214 147 G HA3 -0.158 3.803 3.960 0.000 0.000 0.214 147 G C 0.914 176.001 174.900 0.313 0.000 1.132 147 G CA 0.251 45.578 45.100 0.378 0.000 0.782 147 G HN 0.063 nan 8.290 nan 0.000 0.538 148 D N -0.645 119.898 120.400 0.239 0.000 2.395 148 D HA 0.132 4.772 4.640 0.000 0.000 0.226 148 D C -0.075 176.059 176.300 -0.276 0.000 1.146 148 D CA -0.199 53.775 54.000 -0.044 0.000 0.830 148 D CB 0.127 40.842 40.800 -0.143 0.000 0.958 148 D HN 0.404 nan 8.370 nan 0.000 0.501 149 Y N 0.217 120.467 120.300 -0.083 0.000 2.720 149 Y HA 0.047 4.597 4.550 0.001 0.000 0.277 149 Y C 2.005 177.489 175.900 -0.694 0.000 1.144 149 Y CA -0.338 57.655 58.100 -0.178 0.000 1.221 149 Y CB 0.191 38.643 38.460 -0.012 0.000 1.163 149 Y HN -0.075 nan 8.280 nan 0.000 0.537 150 S N -1.155 113.888 115.700 -1.095 0.000 2.474 150 S HA -0.272 4.198 4.470 0.000 0.000 0.235 150 S C 1.890 176.110 174.600 -0.633 0.000 0.997 150 S CA 1.168 58.417 58.200 -1.584 0.000 0.949 150 S CB -0.982 61.115 63.200 -1.837 0.000 0.766 150 S HN 0.688 nan 8.310 nan 0.000 0.517 151 Y N 1.727 121.799 120.300 -0.380 0.000 2.256 151 Y HA 0.018 4.568 4.550 0.000 0.000 0.288 151 Y C 1.854 177.699 175.900 -0.092 0.000 1.155 151 Y CA 0.796 58.778 58.100 -0.197 0.000 1.203 151 Y CB -0.835 37.529 38.460 -0.161 0.000 0.980 151 Y HN 0.188 nan 8.280 nan 0.000 0.530 152 L N 0.752 121.433 121.223 -0.903 0.000 2.127 152 L HA -0.208 4.132 4.340 0.000 0.000 0.211 152 L C 2.892 179.683 176.870 -0.133 0.000 1.089 152 L CA 1.132 55.683 54.840 -0.481 0.000 0.757 152 L CB -0.825 40.979 42.059 -0.425 0.000 0.899 152 L HN 0.502 nan 8.230 nan 0.000 0.434 153 A N -0.406 122.390 122.820 -0.039 0.000 1.968 153 A HA -0.173 4.147 4.320 0.000 0.000 0.217 153 A C 1.907 179.535 177.584 0.073 0.000 1.169 153 A CA 1.517 53.611 52.037 0.096 0.000 0.638 153 A CB -0.308 18.836 19.000 0.241 0.000 0.812 153 A HN 0.351 nan 8.150 nan 0.000 0.446 154 D N 0.221 120.642 120.400 0.034 0.000 2.117 154 D HA -0.093 4.548 4.640 0.000 0.000 0.198 154 D C 1.896 178.243 176.300 0.078 0.000 0.982 154 D CA 1.097 55.131 54.000 0.057 0.000 0.828 154 D CB -0.284 40.545 40.800 0.049 0.000 0.967 154 D HN 0.515 nan 8.370 nan 0.000 0.464 155 I N 0.901 121.519 120.570 0.080 0.000 2.142 155 I HA -0.236 3.934 4.170 0.000 0.000 0.240 155 I C 2.457 178.639 176.117 0.108 0.000 1.078 155 I CA 0.774 62.135 61.300 0.103 0.000 1.343 155 I CB -0.238 37.820 38.000 0.098 0.000 1.046 155 I HN -0.059 nan 8.210 nan 0.000 0.405 156 L N 0.203 121.482 121.223 0.094 0.000 2.127 156 L HA -0.250 4.091 4.340 0.000 0.000 0.211 156 L C 2.638 179.624 176.870 0.194 0.000 1.089 156 L CA 1.107 56.053 54.840 0.176 0.000 0.757 156 L CB -0.689 41.464 42.059 0.156 0.000 0.899 156 L HN 0.315 nan 8.230 nan 0.000 0.434 157 Q N 0.765 120.650 119.800 0.142 0.000 2.096 157 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 157 Q C 2.184 178.243 176.000 0.099 0.000 0.982 157 Q CA 2.742 58.615 55.803 0.116 0.000 0.850 157 Q CB -0.518 28.277 28.738 0.094 0.000 0.901 157 Q HN 0.569 nan 8.270 nan 0.000 0.422 158 T N -3.105 111.512 114.554 0.105 0.000 2.977 158 T HA -0.049 4.301 4.350 0.000 0.000 0.271 158 T C 1.606 176.367 174.700 0.101 0.000 1.105 158 T CA 1.215 63.374 62.100 0.098 0.000 1.116 158 T CB -0.230 68.704 68.868 0.109 0.000 0.878 158 T HN 0.101 nan 8.240 nan 0.000 0.509 159 V N -0.117 119.869 119.914 0.120 0.000 2.581 159 V HA 0.444 4.564 4.120 0.000 0.000 0.240 159 V C 0.742 176.815 176.094 -0.035 0.000 1.054 159 V CA 0.416 62.776 62.300 0.100 0.000 1.076 159 V CB 0.218 32.164 31.823 0.206 0.000 0.748 159 V HN 0.493 nan 8.190 nan 0.000 0.474 160 L N 1.938 123.107 121.223 -0.090 0.000 2.470 160 L HA 0.548 4.888 4.340 0.000 0.000 0.256 160 L C -2.841 173.984 176.870 -0.074 0.000 1.357 160 L CA -1.744 52.928 54.840 -0.281 0.000 0.902 160 L CB 1.127 42.617 42.059 -0.948 0.000 1.121 160 L HN 0.020 nan 8.230 nan 0.000 0.507 161 P HA 0.100 nan 4.420 nan 0.000 0.266 161 P C -0.995 176.394 177.300 0.148 0.000 1.193 161 P CA 0.265 63.411 63.100 0.077 0.000 0.770 161 P CB 0.539 32.271 31.700 0.053 0.000 0.836 162 D N 0.485 120.951 120.400 0.111 0.000 2.217 162 D HA 0.423 5.063 4.640 0.000 0.000 0.248 162 D C -0.526 175.826 176.300 0.087 0.000 1.008 162 D CA -0.172 53.871 54.000 0.071 0.000 0.914 162 D CB 1.562 42.380 40.800 0.029 0.000 1.182 162 D HN -0.034 nan 8.370 nan 0.000 0.451 163 V N 0.497 120.470 119.914 0.097 0.000 2.656 163 V HA 0.723 4.843 4.120 0.000 0.000 0.307 163 V C -0.408 175.760 176.094 0.123 0.000 1.051 163 V CA -0.775 61.596 62.300 0.118 0.000 0.893 163 V CB 1.758 33.684 31.823 0.172 0.000 0.999 163 V HN 0.718 nan 8.190 nan 0.000 0.426 164 A N 4.212 127.122 122.820 0.149 0.000 2.371 164 A HA 0.705 5.025 4.320 0.000 0.000 0.311 164 A C -1.114 176.674 177.584 0.340 0.000 1.068 164 A CA -0.567 51.607 52.037 0.227 0.000 0.744 164 A CB 1.446 20.605 19.000 0.265 0.000 1.239 164 A HN 0.951 nan 8.150 nan 0.000 0.435 165 W N 3.292 124.654 121.300 0.105 0.000 2.316 165 W HA 0.535 5.195 4.660 0.000 0.000 0.311 165 W C -1.485 175.080 176.519 0.077 0.000 1.217 165 W CA 0.253 57.666 57.345 0.113 0.000 1.199 165 W CB 0.770 30.258 29.460 0.047 0.000 1.202 165 W HN 0.790 nan 8.180 nan 0.000 0.528 166 H N 3.920 122.640 119.070 -0.585 0.000 2.547 166 H HA 0.176 4.732 4.556 0.001 0.000 0.342 166 H C 0.764 175.717 175.328 -0.625 0.000 1.048 166 H CA -0.392 55.414 56.048 -0.403 0.000 1.204 166 H CB 1.718 31.324 29.762 -0.259 0.000 1.493 166 H HN 0.449 nan 8.280 nan 0.000 0.511 167 N N 1.390 119.998 118.700 -0.153 0.000 2.309 167 N HA -0.144 4.597 4.740 0.000 0.000 0.182 167 N C 0.179 175.665 175.510 -0.042 0.000 1.018 167 N CA 0.747 53.776 53.050 -0.035 0.000 0.876 167 N CB 0.292 38.866 38.487 0.144 0.000 0.972 167 N HN 0.514 nan 8.380 nan 0.000 0.434 168 N N 0.443 119.143 118.700 -0.001 0.000 2.918 168 N HA 0.118 4.858 4.740 0.000 0.000 0.270 168 N C 0.149 175.663 175.510 0.007 0.000 1.536 168 N CA -0.140 52.932 53.050 0.036 0.000 0.877 168 N CB 0.331 38.877 38.487 0.098 0.000 1.190 168 N HN 0.001 nan 8.380 nan 0.000 0.492 169 I N 2.309 122.819 120.570 -0.100 0.000 2.493 169 I HA -0.109 4.061 4.170 0.000 0.000 0.254 169 I C 2.095 178.104 176.117 -0.180 0.000 1.160 169 I CA 1.222 62.392 61.300 -0.216 0.000 1.445 169 I CB -0.028 37.802 38.000 -0.283 0.000 1.086 169 I HN 0.395 nan 8.210 nan 0.000 0.433 170 R N 0.326 120.794 120.500 -0.052 0.000 2.127 170 R HA -0.148 4.192 4.340 0.000 0.000 0.238 170 R C 2.323 178.604 176.300 -0.031 0.000 1.134 170 R CA 1.261 57.370 56.100 0.015 0.000 0.975 170 R CB -0.614 29.831 30.300 0.242 0.000 0.865 170 R HN 0.488 nan 8.270 nan 0.000 0.447 171 A N 1.149 123.911 122.820 -0.098 0.000 1.883 171 A HA -0.208 4.112 4.320 0.000 0.000 0.217 171 A C 2.025 179.486 177.584 -0.206 0.000 1.186 171 A CA 1.356 53.209 52.037 -0.305 0.000 0.624 171 A CB -0.326 18.639 19.000 -0.059 0.000 0.822 171 A HN 0.187 nan 8.150 nan 0.000 0.444 172 E N -0.154 119.898 120.200 -0.247 0.000 2.106 172 E HA -0.111 4.239 4.350 0.000 0.000 0.192 172 E C 2.106 178.574 176.600 -0.219 0.000 0.984 172 E CA 0.907 57.124 56.400 -0.304 0.000 0.806 172 E CB -0.273 29.057 29.700 -0.617 0.000 0.750 172 E HN 0.679 nan 8.360 nan 0.000 0.458 173 L N -1.057 120.026 121.223 -0.233 0.000 2.012 173 L HA -0.183 4.158 4.340 0.000 0.000 0.210 173 L C 2.406 179.155 176.870 -0.201 0.000 1.073 173 L CA 1.406 56.098 54.840 -0.246 0.000 0.748 173 L CB -0.642 41.216 42.059 -0.335 0.000 0.891 173 L HN 0.223 nan 8.230 nan 0.000 0.431 174 W N 0.275 121.477 121.300 -0.163 0.000 2.392 174 W HA -0.133 4.527 4.660 0.000 0.000 0.279 174 W C 2.913 179.390 176.519 -0.070 0.000 1.225 174 W CA 0.884 58.170 57.345 -0.098 0.000 1.233 174 W CB -0.090 29.269 29.460 -0.168 0.000 1.122 174 W HN 0.067 nan 8.180 nan 0.000 0.561 175 R N 1.110 121.684 120.500 0.122 0.000 2.073 175 R HA -0.168 4.172 4.340 0.000 0.000 0.234 175 R C 1.981 178.356 176.300 0.125 0.000 1.134 175 R CA 1.630 57.785 56.100 0.091 0.000 0.952 175 R CB -0.271 30.029 30.300 -0.002 0.000 0.850 175 R HN 0.093 nan 8.270 nan 0.000 0.433 176 K N 0.457 120.894 120.400 0.062 0.000 2.057 176 K HA -0.132 4.189 4.320 0.000 0.000 0.206 176 K C 2.191 178.827 176.600 0.060 0.000 1.050 176 K CA 1.152 57.478 56.287 0.066 0.000 0.935 176 K CB -0.232 32.280 32.500 0.020 0.000 0.715 176 K HN 0.237 nan 8.250 nan 0.000 0.439 177 L N 0.936 122.172 121.223 0.021 0.000 2.131 177 L HA -0.148 4.192 4.340 0.000 0.000 0.210 177 L C 2.339 179.290 176.870 0.136 0.000 1.092 177 L CA 1.069 55.921 54.840 0.021 0.000 0.759 177 L CB -0.268 41.707 42.059 -0.139 0.000 0.903 177 L HN 0.118 nan 8.230 nan 0.000 0.435 178 A N -0.635 122.318 122.820 0.222 0.000 1.883 178 A HA -0.187 4.133 4.320 0.000 0.000 0.217 178 A C 2.182 179.857 177.584 0.152 0.000 1.186 178 A CA 2.112 54.288 52.037 0.232 0.000 0.624 178 A CB -1.024 18.118 19.000 0.236 0.000 0.822 178 A HN 0.304 nan 8.150 nan 0.000 0.444 179 V N 0.895 120.890 119.914 0.136 0.000 2.343 179 V HA -0.236 3.885 4.120 0.000 0.000 0.247 179 V C 2.204 178.328 176.094 0.051 0.000 1.051 179 V CA 2.073 64.419 62.300 0.076 0.000 1.036 179 V CB -0.979 30.869 31.823 0.041 0.000 0.654 179 V HN 0.538 nan 8.190 nan 0.000 0.451 180 N N -0.508 118.228 118.700 0.059 0.000 2.309 180 N HA -0.131 4.610 4.740 0.000 0.000 0.182 180 N C 1.676 177.216 175.510 0.050 0.000 1.018 180 N CA 1.471 54.549 53.050 0.046 0.000 0.876 180 N CB -0.584 37.932 38.487 0.049 0.000 0.972 180 N HN 0.450 nan 8.380 nan 0.000 0.434 181 C N -0.280 119.064 119.300 0.073 0.000 2.432 181 C HA 0.055 4.516 4.460 0.000 0.000 0.282 181 C C 2.608 177.620 174.990 0.037 0.000 1.388 181 C CA 0.187 59.248 59.018 0.073 0.000 1.777 181 C CB -0.764 27.042 27.740 0.110 0.000 1.882 181 C HN 0.186 nan 8.230 nan 0.000 0.520 182 V N 0.338 120.268 119.914 0.027 0.000 2.403 182 V HA -0.012 4.108 4.120 0.000 0.000 0.239 182 V C 2.113 178.186 176.094 -0.036 0.000 1.041 182 V CA 1.380 63.678 62.300 -0.004 0.000 1.051 182 V CB -0.438 31.394 31.823 0.014 0.000 0.704 182 V HN 0.390 nan 8.190 nan 0.000 0.472 183 I N 0.797 121.357 120.570 -0.016 0.000 2.179 183 I HA -0.227 3.943 4.170 0.000 0.000 0.242 183 I C 2.429 178.525 176.117 -0.034 0.000 1.088 183 I CA 1.527 62.814 61.300 -0.022 0.000 1.357 183 I CB -0.535 37.460 38.000 -0.010 0.000 1.051 183 I HN 0.360 nan 8.210 nan 0.000 0.409 184 N N 0.815 119.504 118.700 -0.019 0.000 2.039 184 N HA -0.104 4.636 4.740 0.000 0.000 0.193 184 N C -0.758 174.721 175.510 -0.053 0.000 1.044 184 N CA 1.624 54.665 53.050 -0.015 0.000 0.847 184 N CB -1.643 36.854 38.487 0.017 0.000 1.030 184 N HN 0.270 nan 8.380 nan 0.000 0.422 185 P HA -0.037 nan 4.420 nan 0.000 0.216 185 P C 1.846 178.997 177.300 -0.249 0.000 1.153 185 P CA 0.896 63.925 63.100 -0.119 0.000 0.844 185 P CB 0.010 31.659 31.700 -0.085 0.000 0.787 186 L N 0.004 121.032 121.223 -0.326 0.000 1.994 186 L HA -0.159 4.181 4.340 0.000 0.000 0.208 186 L C 2.828 179.397 176.870 -0.502 0.000 1.071 186 L CA 2.687 57.131 54.840 -0.660 0.000 0.745 186 L CB -2.019 39.631 42.059 -0.681 0.000 0.892 186 L HN 0.113 nan 8.230 nan 0.000 0.431 187 T N -2.195 112.246 114.554 -0.187 0.000 2.759 187 T HA -0.207 4.143 4.350 0.000 0.000 0.269 187 T C 1.883 176.563 174.700 -0.034 0.000 1.042 187 T CA 1.132 63.214 62.100 -0.029 0.000 1.140 187 T CB -0.466 68.413 68.868 0.017 0.000 0.864 187 T HN 0.352 nan 8.240 nan 0.000 0.455 188 A N 1.382 124.149 122.820 -0.089 0.000 1.873 188 A HA 0.190 4.510 4.320 0.000 0.000 0.215 188 A C 2.377 179.915 177.584 -0.077 0.000 1.186 188 A CA 1.304 53.301 52.037 -0.066 0.000 0.616 188 A CB -0.698 18.256 19.000 -0.077 0.000 0.823 188 A HN 0.579 nan 8.150 nan 0.000 0.442 189 I N -2.357 118.110 120.570 -0.172 0.000 2.617 189 I HA -0.142 4.028 4.170 0.000 0.000 0.256 189 I C 1.472 177.582 176.117 -0.012 0.000 1.167 189 I CA 0.484 61.686 61.300 -0.162 0.000 1.469 189 I CB -0.040 37.765 38.000 -0.325 0.000 1.098 189 I HN 0.470 nan 8.210 nan 0.000 0.436 190 W N 0.617 121.902 121.300 -0.025 0.000 3.239 190 W HA 0.238 4.898 4.660 0.000 0.000 0.348 190 W C 0.829 177.347 176.519 -0.001 0.000 1.183 190 W CA -0.717 56.617 57.345 -0.018 0.000 1.819 190 W CB -1.527 27.917 29.460 -0.027 0.000 1.091 190 W HN 0.238 nan 8.180 nan 0.000 0.629 191 N N 1.516 120.327 118.700 0.184 0.000 2.718 191 N HA -0.244 4.496 4.740 0.000 0.000 0.268 191 N C -0.418 175.169 175.510 0.128 0.000 0.965 191 N CA 1.131 54.250 53.050 0.115 0.000 0.817 191 N CB -0.935 37.597 38.487 0.076 0.000 0.914 191 N HN 0.104 nan 8.380 nan 0.000 0.558 192 C N -1.546 117.852 119.300 0.163 0.000 2.667 192 C HA 0.841 5.302 4.460 0.000 0.000 0.323 192 C C -2.306 172.760 174.990 0.127 0.000 1.214 192 C CA -2.304 56.809 59.018 0.158 0.000 1.721 192 C CB 1.478 29.362 27.740 0.238 0.000 2.275 192 C HN 0.305 nan 8.230 nan 0.000 0.491 193 P HA 0.194 nan 4.420 nan 0.000 0.271 193 P C 0.520 177.877 177.300 0.095 0.000 1.233 193 P CA 0.136 63.286 63.100 0.084 0.000 0.789 193 P CB 0.629 32.373 31.700 0.073 0.000 0.951 194 N N 0.921 119.663 118.700 0.071 0.000 2.137 194 N HA -0.136 4.604 4.740 0.000 0.000 0.190 194 N C 2.020 177.578 175.510 0.080 0.000 1.017 194 N CA 1.852 54.944 53.050 0.069 0.000 0.859 194 N CB -1.217 37.291 38.487 0.035 0.000 1.002 194 N HN 0.577 nan 8.380 nan 0.000 0.428 195 G N 0.789 109.628 108.800 0.064 0.000 2.485 195 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 195 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 195 G C 1.497 176.436 174.900 0.066 0.000 1.115 195 G CA 1.113 46.238 45.100 0.043 0.000 0.751 195 G HN 0.382 nan 8.290 nan 0.000 0.567 196 E N 0.322 120.621 120.200 0.165 0.000 2.118 196 E HA -0.115 4.235 4.350 0.000 0.000 0.195 196 E C 2.268 179.070 176.600 0.336 0.000 0.992 196 E CA 0.678 57.249 56.400 0.285 0.000 0.804 196 E CB -0.418 29.454 29.700 0.285 0.000 0.741 196 E HN 0.300 nan 8.360 nan 0.000 0.458 197 L N 1.306 122.719 121.223 0.317 0.000 2.187 197 L HA -0.161 4.179 4.340 0.000 0.000 0.213 197 L C 2.443 179.452 176.870 0.232 0.000 1.100 197 L CA 2.080 57.150 54.840 0.383 0.000 0.765 197 L CB -1.026 41.187 42.059 0.257 0.000 0.904 197 L HN 0.305 nan 8.230 nan 0.000 0.437 198 R N -0.786 119.731 120.500 0.028 0.000 2.117 198 R HA -0.200 4.140 4.340 0.000 0.000 0.243 198 R C 1.507 177.703 176.300 -0.173 0.000 1.143 198 R CA 1.724 57.753 56.100 -0.119 0.000 0.968 198 R CB -0.993 29.158 30.300 -0.249 0.000 0.863 198 R HN 0.434 nan 8.270 nan 0.000 0.444 199 H N 0.075 119.135 119.070 -0.017 0.000 2.562 199 H HA 0.038 4.594 4.556 0.000 0.000 0.272 199 H C -0.113 174.958 175.328 -0.429 0.000 1.019 199 H CA 0.670 56.587 56.048 -0.219 0.000 1.160 199 H CB -0.080 29.481 29.762 -0.335 0.000 1.334 199 H HN 0.538 nan 8.280 nan 0.000 0.611 200 H N -0.304 118.838 119.070 0.120 0.000 2.511 200 H HA 0.124 4.680 4.556 0.000 0.000 0.228 200 H C -1.596 173.807 175.328 0.125 0.000 1.424 200 H CA -1.284 54.846 56.048 0.136 0.000 1.321 200 H CB 1.084 31.003 29.762 0.261 0.000 1.720 200 H HN 0.148 nan 8.280 nan 0.000 0.512 201 P HA -0.177 nan 4.420 nan 0.000 0.215 201 P C 1.363 178.729 177.300 0.110 0.000 1.157 201 P CA 1.172 64.337 63.100 0.107 0.000 0.859 201 P CB 0.687 32.423 31.700 0.060 0.000 0.786 202 Q N -0.013 119.851 119.800 0.105 0.000 2.061 202 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 202 Q C 2.421 178.484 176.000 0.106 0.000 0.984 202 Q CA 1.436 57.294 55.803 0.091 0.000 0.846 202 Q CB -0.378 28.408 28.738 0.080 0.000 0.902 202 Q HN 0.406 nan 8.270 nan 0.000 0.421 203 E N 0.578 120.867 120.200 0.148 0.000 2.077 203 E HA -0.187 4.164 4.350 0.000 0.000 0.193 203 E C 1.992 178.661 176.600 0.115 0.000 0.989 203 E CA 0.732 57.220 56.400 0.148 0.000 0.800 203 E CB -0.035 29.801 29.700 0.226 0.000 0.746 203 E HN 0.339 nan 8.360 nan 0.000 0.452 204 I N 0.565 121.214 120.570 0.131 0.000 2.286 204 I HA -0.293 3.878 4.170 0.000 0.000 0.248 204 I C 2.656 178.816 176.117 0.071 0.000 1.115 204 I CA 0.662 62.018 61.300 0.094 0.000 1.392 204 I CB -0.206 37.856 38.000 0.103 0.000 1.065 204 I HN 0.282 nan 8.210 nan 0.000 0.418 205 M N 0.204 119.847 119.600 0.071 0.000 2.080 205 M HA -0.265 4.215 4.480 0.000 0.000 0.260 205 M C 2.299 178.628 176.300 0.048 0.000 1.068 205 M CA 1.972 57.305 55.300 0.055 0.000 1.109 205 M CB -0.830 31.801 32.600 0.051 0.000 1.342 205 M HN 0.281 nan 8.290 nan 0.000 0.405 206 Q N -0.311 119.519 119.800 0.051 0.000 2.061 206 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 206 Q C 1.996 178.018 176.000 0.037 0.000 0.984 206 Q CA 1.689 57.517 55.803 0.042 0.000 0.846 206 Q CB -0.170 28.596 28.738 0.046 0.000 0.902 206 Q HN 0.529 nan 8.270 nan 0.000 0.421 207 I N -0.283 120.311 120.570 0.040 0.000 2.226 207 I HA -0.324 3.846 4.170 0.000 0.000 0.245 207 I C 2.293 178.434 176.117 0.040 0.000 1.100 207 I CA 0.694 62.015 61.300 0.035 0.000 1.374 207 I CB -0.359 37.658 38.000 0.028 0.000 1.057 207 I HN 0.321 nan 8.210 nan 0.000 0.413 208 C N 0.417 119.744 119.300 0.045 0.000 2.419 208 C HA -0.143 4.318 4.460 0.000 0.000 0.281 208 C C 2.694 177.703 174.990 0.032 0.000 1.336 208 C CA 0.729 59.775 59.018 0.047 0.000 1.770 208 C CB -1.093 26.678 27.740 0.052 0.000 1.929 208 C HN 0.493 nan 8.230 nan 0.000 0.509 209 E N 0.702 120.918 120.200 0.026 0.000 2.106 209 E HA -0.158 4.192 4.350 0.000 0.000 0.192 209 E C 2.092 178.694 176.600 0.004 0.000 0.984 209 E CA 0.989 57.396 56.400 0.013 0.000 0.806 209 E CB 0.015 29.723 29.700 0.014 0.000 0.750 209 E HN 0.637 nan 8.360 nan 0.000 0.458 210 E N -0.441 119.766 120.200 0.012 0.000 2.072 210 E HA -0.147 4.203 4.350 0.000 0.000 0.191 210 E C 2.125 178.728 176.600 0.006 0.000 0.985 210 E CA 1.145 57.549 56.400 0.007 0.000 0.801 210 E CB 0.150 29.860 29.700 0.016 0.000 0.750 210 E HN 0.107 nan 8.360 nan 0.000 0.452 211 V N 1.493 121.424 119.914 0.028 0.000 2.343 211 V HA -0.280 3.841 4.120 0.000 0.000 0.247 211 V C 2.338 178.420 176.094 -0.020 0.000 1.051 211 V CA 1.875 64.203 62.300 0.046 0.000 1.036 211 V CB -0.732 31.147 31.823 0.094 0.000 0.654 211 V HN 0.315 nan 8.190 nan 0.000 0.451 212 A N -0.048 122.758 122.820 -0.022 0.000 1.933 212 A HA -0.086 4.234 4.320 0.000 0.000 0.218 212 A C 2.413 179.939 177.584 -0.097 0.000 1.175 212 A CA 2.003 54.006 52.037 -0.056 0.000 0.628 212 A CB -0.695 18.289 19.000 -0.027 0.000 0.814 212 A HN 0.569 nan 8.150 nan 0.000 0.444 213 A N -0.571 122.201 122.820 -0.079 0.000 1.898 213 A HA 0.027 4.348 4.320 0.000 0.000 0.216 213 A C 2.197 179.690 177.584 -0.153 0.000 1.181 213 A CA 1.741 53.719 52.037 -0.098 0.000 0.620 213 A CB -0.812 18.150 19.000 -0.063 0.000 0.819 213 A HN 0.389 nan 8.150 nan 0.000 0.442 214 V N 0.187 120.010 119.914 -0.152 0.000 2.427 214 V HA -0.223 3.897 4.120 0.000 0.000 0.248 214 V C 2.376 178.230 176.094 -0.399 0.000 1.051 214 V CA 1.830 64.002 62.300 -0.213 0.000 1.048 214 V CB -0.678 31.081 31.823 -0.107 0.000 0.666 214 V HN 0.559 nan 8.190 nan 0.000 0.456 215 I N 0.063 120.343 120.570 -0.483 0.000 2.315 215 I HA -0.204 3.966 4.170 0.000 0.000 0.248 215 I C 2.605 178.483 176.117 -0.399 0.000 1.117 215 I CA 1.472 62.374 61.300 -0.663 0.000 1.404 215 I CB -0.294 37.384 38.000 -0.537 0.000 1.071 215 I HN 0.321 nan 8.210 nan 0.000 0.419 216 E N 1.284 121.315 120.200 -0.282 0.000 2.077 216 E HA -0.260 4.090 4.350 0.000 0.000 0.193 216 E C 2.159 178.601 176.600 -0.263 0.000 0.989 216 E CA 1.340 57.611 56.400 -0.215 0.000 0.800 216 E CB -0.090 29.515 29.700 -0.158 0.000 0.746 216 E HN 0.066 nan 8.360 nan 0.000 0.452 217 R N 0.555 120.848 120.500 -0.346 0.000 2.189 217 R HA -0.003 4.338 4.340 0.000 0.000 0.223 217 R C 1.472 177.462 176.300 -0.516 0.000 1.092 217 R CA 0.991 56.808 56.100 -0.472 0.000 0.989 217 R CB -0.098 29.786 30.300 -0.693 0.000 0.876 217 R HN 0.156 nan 8.270 nan 0.000 0.457 218 E N -1.133 118.816 120.200 -0.418 0.000 2.427 218 E HA 0.080 4.430 4.350 0.000 0.000 0.196 218 E C 0.687 177.113 176.600 -0.289 0.000 1.028 218 E CA 0.898 57.159 56.400 -0.231 0.000 0.864 218 E CB 0.379 29.950 29.700 -0.215 0.000 0.813 218 E HN 0.509 nan 8.360 nan 0.000 0.514 219 G N 1.244 109.828 108.800 -0.360 0.000 2.168 219 G HA2 -0.178 3.782 3.960 0.000 0.000 0.197 219 G HA3 -0.178 3.782 3.960 0.000 0.000 0.197 219 G C -0.209 174.359 174.900 -0.554 0.000 0.997 219 G CA -0.178 44.671 45.100 -0.418 0.000 0.658 219 G HN 0.367 nan 8.290 nan 0.000 0.513 220 H N -0.544 118.434 119.070 -0.155 0.000 2.529 220 H HA 0.669 5.225 4.556 0.000 0.000 0.348 220 H C 0.484 175.738 175.328 -0.123 0.000 1.152 220 H CA 0.353 56.325 56.048 -0.125 0.000 1.202 220 H CB 0.846 30.521 29.762 -0.144 0.000 1.562 220 H HN 0.546 nan 8.280 nan 0.000 0.515 221 H N 1.018 120.112 119.070 0.039 0.000 2.846 221 H HA 0.560 5.116 4.556 0.000 0.000 0.278 221 H C -0.154 175.169 175.328 -0.008 0.000 1.117 221 H CA -0.047 55.997 56.048 -0.006 0.000 1.406 221 H CB 0.696 30.454 29.762 -0.007 0.000 1.445 221 H HN 0.605 nan 8.280 nan 0.000 0.469 222 T N 1.328 115.865 114.554 -0.028 0.000 2.843 222 T HA 0.560 4.910 4.350 0.000 0.000 0.302 222 T C -0.713 173.971 174.700 -0.027 0.000 1.232 222 T CA 0.074 62.159 62.100 -0.025 0.000 1.009 222 T CB 1.509 70.362 68.868 -0.026 0.000 1.254 222 T HN 1.051 nan 8.240 nan 0.000 0.504 223 S N 0.786 116.478 115.700 -0.013 0.000 2.542 223 S HA 0.720 5.190 4.470 0.000 0.000 0.293 223 S C 1.364 175.967 174.600 0.005 0.000 1.089 223 S CA 0.058 58.254 58.200 -0.008 0.000 0.961 223 S CB 1.319 64.517 63.200 -0.003 0.000 1.062 223 S HN 1.026 nan 8.310 nan 0.000 0.483 224 A N 2.688 125.511 122.820 0.004 0.000 1.902 224 A HA -0.026 4.294 4.320 0.000 0.000 0.217 224 A C 1.881 179.483 177.584 0.030 0.000 1.181 224 A CA 1.737 53.783 52.037 0.017 0.000 0.623 224 A CB -0.970 18.037 19.000 0.012 0.000 0.818 224 A HN 0.952 nan 8.150 nan 0.000 0.443 225 E N -0.266 119.949 120.200 0.025 0.000 2.072 225 E HA -0.182 4.168 4.350 0.000 0.000 0.191 225 E C 1.515 178.141 176.600 0.043 0.000 0.985 225 E CA 1.165 57.584 56.400 0.032 0.000 0.801 225 E CB -0.220 29.494 29.700 0.023 0.000 0.750 225 E HN 0.535 nan 8.360 nan 0.000 0.452 226 D N 0.825 121.247 120.400 0.037 0.000 2.117 226 D HA -0.157 4.483 4.640 0.000 0.000 0.197 226 D C 1.975 178.326 176.300 0.086 0.000 0.987 226 D CA 0.633 54.660 54.000 0.046 0.000 0.829 226 D CB -0.291 40.520 40.800 0.019 0.000 0.961 226 D HN 0.070 nan 8.370 nan 0.000 0.460 227 L N 0.938 122.210 121.223 0.081 0.000 2.083 227 L HA -0.103 4.237 4.340 0.000 0.000 0.209 227 L C 2.116 179.064 176.870 0.130 0.000 1.083 227 L CA 1.631 56.545 54.840 0.125 0.000 0.752 227 L CB -0.398 41.718 42.059 0.094 0.000 0.899 227 L HN -0.137 nan 8.230 nan 0.000 0.433 228 R N -0.116 120.437 120.500 0.088 0.000 2.066 228 R HA -0.158 4.183 4.340 0.000 0.000 0.232 228 R C 1.827 178.173 176.300 0.077 0.000 1.131 228 R CA 1.914 58.058 56.100 0.073 0.000 0.955 228 R CB -0.702 29.632 30.300 0.057 0.000 0.851 228 R HN 0.441 nan 8.270 nan 0.000 0.432 229 D N -0.351 120.102 120.400 0.088 0.000 2.117 229 D HA -0.194 4.446 4.640 0.000 0.000 0.197 229 D C 1.684 178.061 176.300 0.127 0.000 0.987 229 D CA 1.101 55.154 54.000 0.090 0.000 0.829 229 D CB -0.479 40.370 40.800 0.083 0.000 0.961 229 D HN 0.253 nan 8.370 nan 0.000 0.460 230 Y N 1.587 121.900 120.300 0.022 0.000 2.200 230 Y HA -0.177 4.374 4.550 0.001 0.000 0.290 230 Y C 2.212 178.128 175.900 0.026 0.000 1.137 230 Y CA 0.799 58.913 58.100 0.023 0.000 1.163 230 Y CB -0.485 37.989 38.460 0.023 0.000 0.988 230 Y HN -0.211 nan 8.280 nan 0.000 0.518 231 V N 0.090 119.952 119.914 -0.087 0.000 2.332 231 V HA -0.362 3.759 4.120 0.000 0.000 0.248 231 V C 2.428 178.457 176.094 -0.109 0.000 1.055 231 V CA 2.047 64.260 62.300 -0.145 0.000 1.038 231 V CB -0.668 31.141 31.823 -0.024 0.000 0.651 231 V HN 0.386 nan 8.190 nan 0.000 0.450 232 M N -0.632 118.945 119.600 -0.039 0.000 2.213 232 M HA -0.177 4.304 4.480 0.000 0.000 0.263 232 M C 2.202 178.476 176.300 -0.043 0.000 1.062 232 M CA 1.574 56.859 55.300 -0.023 0.000 1.105 232 M CB -1.218 31.385 32.600 0.006 0.000 1.385 232 M HN 0.454 nan 8.290 nan 0.000 0.417 233 Q N -0.748 119.021 119.800 -0.052 0.000 2.119 233 Q HA -0.091 4.250 4.340 0.000 0.000 0.201 233 Q C 2.225 178.167 176.000 -0.097 0.000 0.972 233 Q CA 1.212 56.989 55.803 -0.043 0.000 0.847 233 Q CB -0.171 28.580 28.738 0.021 0.000 0.903 233 Q HN 0.312 nan 8.270 nan 0.000 0.433 234 V N 1.029 120.815 119.914 -0.213 0.000 2.307 234 V HA -0.248 3.873 4.120 0.000 0.000 0.245 234 V C 2.097 178.130 176.094 -0.102 0.000 1.045 234 V CA 1.552 63.731 62.300 -0.203 0.000 1.024 234 V CB -0.415 31.209 31.823 -0.331 0.000 0.651 234 V HN 0.351 nan 8.190 nan 0.000 0.449 235 I N 0.183 120.704 120.570 -0.082 0.000 2.335 235 I HA -0.252 3.918 4.170 0.000 0.000 0.251 235 I C 2.171 178.272 176.117 -0.027 0.000 1.129 235 I CA 1.469 62.747 61.300 -0.037 0.000 1.402 235 I CB -0.412 37.579 38.000 -0.015 0.000 1.069 235 I HN 0.335 nan 8.210 nan 0.000 0.424 236 D N 0.824 121.204 120.400 -0.033 0.000 2.123 236 D HA -0.060 4.580 4.640 0.000 0.000 0.200 236 D C 2.264 178.554 176.300 -0.017 0.000 0.976 236 D CA 1.497 55.482 54.000 -0.025 0.000 0.831 236 D CB -0.074 40.713 40.800 -0.022 0.000 0.974 236 D HN 0.322 nan 8.370 nan 0.000 0.469 237 A N 0.166 122.973 122.820 -0.021 0.000 2.067 237 A HA -0.041 4.279 4.320 0.000 0.000 0.217 237 A C 1.764 179.343 177.584 -0.009 0.000 1.156 237 A CA 1.667 53.697 52.037 -0.012 0.000 0.683 237 A CB -0.276 18.717 19.000 -0.012 0.000 0.808 237 A HN 0.296 nan 8.150 nan 0.000 0.455 238 T N -4.180 110.367 114.554 -0.013 0.000 3.266 238 T HA 0.588 4.938 4.350 0.000 0.000 0.278 238 T C 1.260 175.963 174.700 0.005 0.000 1.010 238 T CA 0.578 62.676 62.100 -0.003 0.000 0.909 238 T CB 0.369 69.233 68.868 -0.006 0.000 1.122 238 T HN 0.403 nan 8.240 nan 0.000 0.536 239 A N 2.124 124.947 122.820 0.005 0.000 1.927 239 A HA -0.172 4.149 4.320 0.000 0.000 0.220 239 A C 2.148 179.747 177.584 0.025 0.000 1.185 239 A CA 1.897 53.942 52.037 0.012 0.000 0.639 239 A CB -0.557 18.447 19.000 0.006 0.000 0.820 239 A HN 0.549 nan 8.150 nan 0.000 0.451 240 E N 0.237 120.451 120.200 0.022 0.000 2.385 240 E HA 0.058 4.408 4.350 0.000 0.000 0.194 240 E C 0.299 176.916 176.600 0.028 0.000 1.013 240 E CA -0.111 56.305 56.400 0.027 0.000 0.866 240 E CB -0.110 29.603 29.700 0.022 0.000 0.832 240 E HN 0.736 nan 8.360 nan 0.000 0.500 241 N N 0.624 119.339 118.700 0.025 0.000 2.415 241 N HA 0.041 4.782 4.740 0.000 0.000 0.248 241 N C -0.507 175.023 175.510 0.033 0.000 1.271 241 N CA -0.199 52.867 53.050 0.026 0.000 0.913 241 N CB 0.689 39.188 38.487 0.021 0.000 1.129 241 N HN -0.041 nan 8.380 nan 0.000 0.444 242 I N 1.364 121.953 120.570 0.032 0.000 2.336 242 I HA 0.074 4.244 4.170 0.000 0.000 0.292 242 I C 1.020 177.156 176.117 0.032 0.000 0.991 242 I CA -0.386 60.935 61.300 0.035 0.000 1.227 242 I CB 0.682 38.703 38.000 0.034 0.000 1.366 242 I HN 0.566 nan 8.210 nan 0.000 0.466 243 S N 4.242 119.961 115.700 0.032 0.000 2.587 243 S HA 0.051 4.521 4.470 0.000 0.000 0.260 243 S C 1.412 176.031 174.600 0.033 0.000 1.353 243 S CA 0.102 58.319 58.200 0.028 0.000 0.995 243 S CB 0.627 63.840 63.200 0.022 0.000 0.912 243 S HN 0.710 nan 8.310 nan 0.000 0.568 244 S N 1.312 117.035 115.700 0.037 0.000 2.382 244 S HA -0.196 4.274 4.470 0.000 0.000 0.228 244 S C 1.867 176.496 174.600 0.049 0.000 1.027 244 S CA 1.254 59.483 58.200 0.047 0.000 0.991 244 S CB -0.763 62.470 63.200 0.056 0.000 0.823 244 S HN 0.741 nan 8.310 nan 0.000 0.469 245 M N 0.381 120.007 119.600 0.042 0.000 2.132 245 M HA 0.058 4.538 4.480 0.000 0.000 0.263 245 M C 2.111 178.424 176.300 0.021 0.000 1.065 245 M CA 1.238 56.559 55.300 0.035 0.000 1.122 245 M CB -0.227 32.389 32.600 0.026 0.000 1.365 245 M HN 0.425 nan 8.290 nan 0.000 0.411 246 L N 0.630 121.863 121.223 0.017 0.000 2.093 246 L HA -0.200 4.141 4.340 0.000 0.000 0.208 246 L C 2.226 179.108 176.870 0.020 0.000 1.085 246 L CA 1.922 56.771 54.840 0.015 0.000 0.755 246 L CB -0.993 41.079 42.059 0.022 0.000 0.904 246 L HN 0.425 nan 8.230 nan 0.000 0.435 247 Q N -0.811 119.006 119.800 0.028 0.000 2.096 247 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 247 Q C 1.735 177.753 176.000 0.030 0.000 0.982 247 Q CA 2.019 57.840 55.803 0.031 0.000 0.850 247 Q CB 0.018 28.779 28.738 0.038 0.000 0.901 247 Q HN 0.579 nan 8.270 nan 0.000 0.422 248 D N 0.078 120.499 120.400 0.036 0.000 2.097 248 D HA -0.149 4.491 4.640 0.000 0.000 0.197 248 D C 1.920 178.224 176.300 0.007 0.000 0.984 248 D CA 0.791 54.812 54.000 0.036 0.000 0.826 248 D CB -0.127 40.708 40.800 0.057 0.000 0.973 248 D HN 0.244 nan 8.370 nan 0.000 0.460 249 I N 1.283 121.853 120.570 -0.001 0.000 2.091 249 I HA -0.267 3.903 4.170 0.000 0.000 0.239 249 I C 2.420 178.529 176.117 -0.013 0.000 1.061 249 I CA 1.287 62.577 61.300 -0.017 0.000 1.317 249 I CB -0.814 37.177 38.000 -0.016 0.000 1.031 249 I HN 0.036 nan 8.210 nan 0.000 0.401 250 R N 0.520 121.020 120.500 -0.000 0.000 2.139 250 R HA -0.137 4.203 4.340 0.000 0.000 0.243 250 R C 1.894 178.194 176.300 -0.001 0.000 1.145 250 R CA 1.501 57.602 56.100 0.003 0.000 0.976 250 R CB -0.320 29.987 30.300 0.012 0.000 0.866 250 R HN 0.406 nan 8.270 nan 0.000 0.449 251 A N 0.440 123.260 122.820 -0.001 0.000 2.308 251 A HA 0.191 4.511 4.320 0.000 0.000 0.217 251 A C 0.771 178.342 177.584 -0.021 0.000 1.216 251 A CA -0.245 51.790 52.037 -0.003 0.000 0.864 251 A CB 0.060 19.067 19.000 0.011 0.000 0.902 251 A HN 0.319 nan 8.150 nan 0.000 0.499 252 L N -0.644 120.557 121.223 -0.037 0.000 3.678 252 L HA -0.254 4.086 4.340 0.000 0.000 0.425 252 L C 0.161 176.966 176.870 -0.108 0.000 1.240 252 L CA 0.329 55.125 54.840 -0.073 0.000 0.876 252 L CB -1.780 40.235 42.059 -0.072 0.000 1.766 252 L HN 0.507 nan 8.230 nan 0.000 0.917 253 R N -1.178 119.280 120.500 -0.070 0.000 2.573 253 R HA 0.570 4.911 4.340 0.000 0.000 0.272 253 R C 0.244 176.479 176.300 -0.109 0.000 1.009 253 R CA -1.113 54.950 56.100 -0.062 0.000 1.059 253 R CB 0.572 30.907 30.300 0.058 0.000 1.112 253 R HN 0.103 nan 8.270 nan 0.000 0.517 254 H N 0.089 119.094 119.070 -0.109 0.000 2.929 254 H HA -0.015 4.541 4.556 0.000 0.000 0.358 254 H C 0.713 175.932 175.328 -0.180 0.000 1.111 254 H CA 0.860 56.715 56.048 -0.323 0.000 1.409 254 H CB 0.608 29.831 29.762 -0.898 0.000 1.373 254 H HN 0.611 nan 8.280 nan 0.000 0.610 255 T N -0.851 113.673 114.554 -0.050 0.000 2.897 255 T HA 0.199 4.550 4.350 0.000 0.000 0.278 255 T C 0.716 175.490 174.700 0.124 0.000 0.981 255 T CA -0.994 61.134 62.100 0.046 0.000 0.973 255 T CB 1.254 70.135 68.868 0.021 0.000 1.092 255 T HN 0.706 nan 8.240 nan 0.000 0.543 256 E N -0.163 120.172 120.200 0.226 0.000 2.419 256 E HA 0.161 4.512 4.350 0.000 0.000 0.190 256 E C 1.175 177.941 176.600 0.277 0.000 1.040 256 E CA -0.220 56.382 56.400 0.336 0.000 0.900 256 E CB -0.042 29.824 29.700 0.276 0.000 1.054 256 E HN 0.558 nan 8.360 nan 0.000 0.462 257 I N 1.710 122.390 120.570 0.184 0.000 2.423 257 I HA -0.265 3.905 4.170 0.000 0.000 0.254 257 I C 1.421 177.700 176.117 0.271 0.000 1.151 257 I CA 1.531 62.946 61.300 0.192 0.000 1.421 257 I CB 0.046 38.101 38.000 0.092 0.000 1.079 257 I HN 0.048 nan 8.210 nan 0.000 0.431 258 D N -0.696 119.839 120.400 0.225 0.000 2.310 258 D HA -0.165 4.475 4.640 0.000 0.000 0.212 258 D C 0.981 177.050 176.300 -0.385 0.000 0.965 258 D CA 1.241 55.251 54.000 0.018 0.000 0.879 258 D CB 0.018 40.760 40.800 -0.097 0.000 0.921 258 D HN 0.481 nan 8.370 nan 0.000 0.510 259 Y N -0.601 119.778 120.300 0.133 0.000 2.531 259 Y HA 0.300 4.850 4.550 0.000 0.000 0.249 259 Y C 1.570 177.495 175.900 0.042 0.000 1.168 259 Y CA -0.230 57.908 58.100 0.063 0.000 1.226 259 Y CB 0.613 39.071 38.460 -0.003 0.000 1.177 259 Y HN -0.107 nan 8.280 nan 0.000 0.527 260 I N -1.147 119.520 120.570 0.161 0.000 4.518 260 I HA 0.030 4.200 4.170 0.000 0.000 0.247 260 I C 0.926 177.123 176.117 0.133 0.000 0.994 260 I CA 0.024 61.401 61.300 0.127 0.000 2.009 260 I CB -0.039 38.035 38.000 0.123 0.000 1.547 260 I HN -0.135 nan 8.210 nan 0.000 0.463 261 N N 1.428 120.210 118.700 0.137 0.000 2.409 261 N HA -0.028 4.712 4.740 0.000 0.000 0.179 261 N C 1.663 177.139 175.510 -0.058 0.000 1.032 261 N CA 1.003 54.110 53.050 0.096 0.000 0.898 261 N CB -0.236 38.333 38.487 0.137 0.000 0.971 261 N HN 0.443 nan 8.380 nan 0.000 0.441 262 G N 0.150 108.887 108.800 -0.105 0.000 2.422 262 G HA2 -0.261 3.700 3.960 0.000 0.000 0.218 262 G HA3 -0.261 3.700 3.960 0.000 0.000 0.218 262 G C 1.261 176.018 174.900 -0.239 0.000 1.146 262 G CA 0.243 45.063 45.100 -0.467 0.000 0.769 262 G HN 0.296 nan 8.290 nan 0.000 0.547 263 F N 0.809 120.633 119.950 -0.210 0.000 2.146 263 F HA 0.072 4.600 4.527 0.000 0.000 0.298 263 F C 2.270 178.041 175.800 -0.047 0.000 1.096 263 F CA 1.004 58.920 58.000 -0.141 0.000 1.275 263 F CB -0.276 38.651 39.000 -0.121 0.000 1.008 263 F HN 0.099 nan 8.300 nan 0.000 0.480 264 L N 0.180 121.428 121.223 0.042 0.000 2.046 264 L HA -0.203 4.137 4.340 0.000 0.000 0.208 264 L C 2.157 178.977 176.870 -0.084 0.000 1.077 264 L CA 1.655 56.529 54.840 0.056 0.000 0.747 264 L CB -0.709 41.443 42.059 0.154 0.000 0.896 264 L HN 0.199 nan 8.230 nan 0.000 0.432 265 L N -1.070 120.059 121.223 -0.157 0.000 2.017 265 L HA -0.218 4.122 4.340 0.000 0.000 0.208 265 L C 2.775 179.523 176.870 -0.203 0.000 1.073 265 L CA 1.460 56.183 54.840 -0.196 0.000 0.745 265 L CB -0.711 41.145 42.059 -0.337 0.000 0.894 265 L HN 0.282 nan 8.230 nan 0.000 0.432 266 R N -0.371 119.974 120.500 -0.257 0.000 2.091 266 R HA -0.126 4.214 4.340 0.000 0.000 0.238 266 R C 2.431 178.578 176.300 -0.255 0.000 1.136 266 R CA 1.030 56.984 56.100 -0.244 0.000 0.959 266 R CB -0.204 29.950 30.300 -0.243 0.000 0.856 266 R HN 0.304 nan 8.270 nan 0.000 0.437 267 R N 0.203 120.502 120.500 -0.334 0.000 2.115 267 R HA 0.045 4.386 4.340 0.000 0.000 0.226 267 R C 2.109 178.380 176.300 -0.048 0.000 1.100 267 R CA 1.186 57.149 56.100 -0.228 0.000 0.980 267 R CB -0.684 29.504 30.300 -0.186 0.000 0.875 267 R HN 0.222 nan 8.270 nan 0.000 0.445 268 A N 1.236 124.026 122.820 -0.050 0.000 1.902 268 A HA -0.186 4.134 4.320 0.000 0.000 0.217 268 A C 2.275 179.846 177.584 -0.021 0.000 1.181 268 A CA 1.592 53.628 52.037 -0.003 0.000 0.623 268 A CB -0.345 18.638 19.000 -0.028 0.000 0.818 268 A HN 0.116 nan 8.150 nan 0.000 0.443 269 R N 0.225 120.681 120.500 -0.074 0.000 2.081 269 R HA -0.036 4.305 4.340 0.000 0.000 0.235 269 R C 2.110 178.353 176.300 -0.095 0.000 1.131 269 R CA 1.949 58.001 56.100 -0.080 0.000 0.960 269 R CB -0.874 29.365 30.300 -0.101 0.000 0.856 269 R HN 0.398 nan 8.270 nan 0.000 0.436 270 A N -0.626 122.101 122.820 -0.155 0.000 2.015 270 A HA -0.109 4.211 4.320 0.000 0.000 0.219 270 A C 1.496 178.912 177.584 -0.280 0.000 1.163 270 A CA 1.417 53.313 52.037 -0.236 0.000 0.646 270 A CB -0.531 18.274 19.000 -0.324 0.000 0.806 270 A HN 0.460 nan 8.150 nan 0.000 0.448 271 H N -1.269 117.766 119.070 -0.060 0.000 2.592 271 H HA 0.243 4.800 4.556 0.000 0.000 0.265 271 H C 1.307 176.606 175.328 -0.048 0.000 0.955 271 H CA 0.480 56.496 56.048 -0.054 0.000 1.175 271 H CB 0.117 29.841 29.762 -0.064 0.000 1.433 271 H HN 0.574 nan 8.280 nan 0.000 0.537 272 G N 2.028 110.855 108.800 0.045 0.000 2.385 272 G HA2 -0.211 3.750 3.960 0.000 0.000 0.294 272 G HA3 -0.211 3.750 3.960 0.000 0.000 0.294 272 G C -0.417 174.494 174.900 0.018 0.000 1.070 272 G CA -0.082 45.027 45.100 0.015 0.000 1.172 272 G HN 0.147 nan 8.290 nan 0.000 0.516 273 I N 0.528 121.106 120.570 0.014 0.000 2.433 273 I HA 0.641 4.811 4.170 0.000 0.000 0.292 273 I C 0.847 176.959 176.117 -0.008 0.000 1.001 273 I CA -1.277 60.022 61.300 -0.001 0.000 1.119 273 I CB 1.528 39.523 38.000 -0.008 0.000 1.289 273 I HN 0.562 nan 8.210 nan 0.000 0.438 274 A N 6.251 129.066 122.820 -0.009 0.000 2.491 274 A HA 0.431 4.751 4.320 0.000 0.000 0.261 274 A C 0.279 177.860 177.584 -0.005 0.000 1.101 274 A CA -0.137 51.896 52.037 -0.007 0.000 0.772 274 A CB -0.093 18.904 19.000 -0.004 0.000 1.043 274 A HN 0.727 nan 8.150 nan 0.000 0.501 275 V N 1.814 121.725 119.914 -0.005 0.000 2.502 275 V HA 0.311 4.431 4.120 0.000 0.000 0.261 275 V C -2.010 174.087 176.094 0.006 0.000 0.996 275 V CA -0.799 61.501 62.300 -0.001 0.000 1.095 275 V CB 0.772 32.590 31.823 -0.008 0.000 1.325 275 V HN 0.668 nan 8.190 nan 0.000 0.574 276 P HA -0.049 nan 4.420 nan 0.000 0.216 276 P C 1.187 178.501 177.300 0.024 0.000 1.153 276 P CA 1.373 64.483 63.100 0.017 0.000 0.844 276 P CB 0.633 32.342 31.700 0.016 0.000 0.787 277 E N 0.207 120.421 120.200 0.023 0.000 2.047 277 E HA -0.120 4.230 4.350 0.000 0.000 0.191 277 E C 1.995 178.610 176.600 0.025 0.000 0.987 277 E CA 0.750 57.164 56.400 0.023 0.000 0.799 277 E CB -1.108 28.606 29.700 0.023 0.000 0.752 277 E HN 0.331 nan 8.360 nan 0.000 0.449 278 N N 0.681 119.399 118.700 0.029 0.000 2.166 278 N HA -0.115 4.625 4.740 0.000 0.000 0.186 278 N C 2.007 177.561 175.510 0.073 0.000 1.019 278 N CA 2.082 55.158 53.050 0.043 0.000 0.856 278 N CB -0.221 38.286 38.487 0.032 0.000 0.993 278 N HN 0.357 nan 8.380 nan 0.000 0.426 279 T N -0.509 114.079 114.554 0.056 0.000 2.708 279 T HA -0.141 4.209 4.350 0.000 0.000 0.266 279 T C 2.031 176.805 174.700 0.125 0.000 1.037 279 T CA 0.905 63.062 62.100 0.094 0.000 1.146 279 T CB -0.252 68.644 68.868 0.047 0.000 0.865 279 T HN 0.163 nan 8.240 nan 0.000 0.435 280 R N 0.961 121.501 120.500 0.068 0.000 2.094 280 R HA -0.028 4.312 4.340 0.000 0.000 0.239 280 R C 2.595 178.913 176.300 0.031 0.000 1.137 280 R CA 1.637 57.763 56.100 0.044 0.000 0.943 280 R CB -0.648 29.667 30.300 0.026 0.000 0.850 280 R HN 0.484 nan 8.270 nan 0.000 0.433 281 L N -0.265 120.973 121.223 0.026 0.000 2.046 281 L HA -0.176 4.165 4.340 0.000 0.000 0.208 281 L C 2.444 179.325 176.870 0.018 0.000 1.077 281 L CA 1.318 56.150 54.840 -0.013 0.000 0.747 281 L CB -0.642 41.398 42.059 -0.032 0.000 0.896 281 L HN 0.230 nan 8.230 nan 0.000 0.432 282 F N 1.304 121.227 119.950 -0.044 0.000 2.095 282 F HA -0.238 4.289 4.527 0.000 0.000 0.298 282 F C 2.412 178.189 175.800 -0.038 0.000 1.104 282 F CA 1.845 59.823 58.000 -0.038 0.000 1.232 282 F CB -0.195 38.787 39.000 -0.029 0.000 0.987 282 F HN 0.055 nan 8.300 nan 0.000 0.475 283 E N 0.006 120.166 120.200 -0.067 0.000 2.110 283 E HA -0.234 4.116 4.350 0.000 0.000 0.193 283 E C 2.307 178.798 176.600 -0.181 0.000 0.988 283 E CA 1.669 57.973 56.400 -0.160 0.000 0.804 283 E CB -0.266 29.438 29.700 0.006 0.000 0.745 283 E HN 0.498 nan 8.360 nan 0.000 0.458 284 M N 0.427 119.956 119.600 -0.119 0.000 2.065 284 M HA -0.184 4.296 4.480 0.000 0.000 0.259 284 M C 2.490 178.704 176.300 -0.144 0.000 1.069 284 M CA 1.293 56.529 55.300 -0.108 0.000 1.110 284 M CB -0.426 32.126 32.600 -0.081 0.000 1.328 284 M HN 0.034 nan 8.290 nan 0.000 0.405 285 V N 0.573 120.378 119.914 -0.181 0.000 2.332 285 V HA -0.265 3.855 4.120 0.000 0.000 0.248 285 V C 2.462 178.421 176.094 -0.225 0.000 1.055 285 V CA 1.601 63.791 62.300 -0.183 0.000 1.038 285 V CB -0.740 30.979 31.823 -0.173 0.000 0.651 285 V HN 0.380 nan 8.190 nan 0.000 0.450 286 K N 0.292 120.482 120.400 -0.349 0.000 2.063 286 K HA -0.159 4.161 4.320 0.000 0.000 0.208 286 K C 2.229 178.712 176.600 -0.195 0.000 1.048 286 K CA 1.483 57.571 56.287 -0.331 0.000 0.928 286 K CB -0.477 31.725 32.500 -0.497 0.000 0.713 286 K HN 0.466 nan 8.250 nan 0.000 0.442 287 R N 0.901 121.304 120.500 -0.163 0.000 2.075 287 R HA -0.036 4.304 4.340 0.000 0.000 0.232 287 R C 2.344 178.591 176.300 -0.088 0.000 1.126 287 R CA 1.209 57.247 56.100 -0.104 0.000 0.963 287 R CB -0.135 30.117 30.300 -0.080 0.000 0.858 287 R HN 0.180 nan 8.270 nan 0.000 0.435 288 K N 0.755 121.100 120.400 -0.093 0.000 2.097 288 K HA -0.166 4.154 4.320 0.000 0.000 0.206 288 K C 1.941 178.492 176.600 -0.081 0.000 1.049 288 K CA 1.380 57.622 56.287 -0.076 0.000 0.933 288 K CB -0.031 32.426 32.500 -0.071 0.000 0.717 288 K HN 0.316 nan 8.250 nan 0.000 0.442 289 E N 0.527 120.668 120.200 -0.099 0.000 2.077 289 E HA -0.162 4.189 4.350 0.000 0.000 0.193 289 E C 2.152 178.698 176.600 -0.091 0.000 0.989 289 E CA 1.140 57.479 56.400 -0.101 0.000 0.800 289 E CB -0.049 29.590 29.700 -0.101 0.000 0.746 289 E HN 0.154 nan 8.360 nan 0.000 0.452 290 S N -0.496 115.157 115.700 -0.079 0.000 2.383 290 S HA -0.130 4.341 4.470 0.000 0.000 0.227 290 S C 0.185 174.751 174.600 -0.057 0.000 1.026 290 S CA 1.351 59.514 58.200 -0.061 0.000 0.981 290 S CB 0.084 63.252 63.200 -0.054 0.000 0.818 290 S HN 0.247 nan 8.310 nan 0.000 0.472 291 E N 0.000 120.166 120.200 -0.057 0.000 2.725 291 E HA 0.000 4.350 4.350 0.000 0.000 0.291 291 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 291 E CB 0.000 29.674 29.700 -0.042 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440