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 1onl_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIPKDRFYTK THEWALPEGD TVLVGITDYA QDALGDVVYV ELPEVGRVVE DATA SEQUENCE KGEAVAVVES VKTASDIYAP VAGEIVEVNL ALEKTPELVN QDPYGEGWIF DATA SEQUENCE RLKPRDMGDL DELLDAGGYQ EVLESEA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.423 176.300 0.204 0.000 2.045 2 D CA 0.000 54.095 54.000 0.158 0.000 0.868 2 D CB 0.000 40.930 40.800 0.217 0.000 0.688 3 I N 4.410 125.020 120.570 0.066 0.000 2.595 3 I HA 0.298 4.467 4.170 -0.000 0.000 0.275 3 I C -1.934 174.117 176.117 -0.110 0.000 1.092 3 I CA -1.557 59.736 61.300 -0.012 0.000 1.145 3 I CB 1.427 39.393 38.000 -0.057 0.000 1.276 3 I HN 0.075 nan 8.210 nan 0.000 0.497 4 P HA 0.066 nan 4.420 nan 0.000 0.269 4 P C -0.499 176.733 177.300 -0.114 0.000 1.217 4 P CA -0.190 62.759 63.100 -0.253 0.000 0.783 4 P CB 1.017 32.422 31.700 -0.492 0.000 0.898 5 K N 1.053 121.386 120.400 -0.112 0.000 2.814 5 K HA 0.098 4.417 4.320 -0.000 0.000 0.213 5 K C -0.104 176.407 176.600 -0.149 0.000 1.113 5 K CA 0.024 56.263 56.287 -0.079 0.000 1.145 5 K CB 0.002 32.459 32.500 -0.071 0.000 0.948 5 K HN 0.423 nan 8.250 nan 0.000 0.464 6 D N 0.404 120.681 120.400 -0.205 0.000 2.395 6 D HA -0.015 4.625 4.640 -0.000 0.000 0.213 6 D C 0.480 176.606 176.300 -0.290 0.000 1.110 6 D CA -0.300 53.560 54.000 -0.233 0.000 0.835 6 D CB 0.363 41.029 40.800 -0.224 0.000 0.965 6 D HN 0.096 nan 8.370 nan 0.000 0.505 7 R N -1.366 118.922 120.500 -0.354 0.000 2.781 7 R HA 0.507 4.847 4.340 -0.000 0.000 0.268 7 R C -1.372 174.597 176.300 -0.553 0.000 1.047 7 R CA -0.769 55.084 56.100 -0.410 0.000 0.925 7 R CB 0.099 30.183 30.300 -0.360 0.000 1.246 7 R HN -0.082 nan 8.270 nan 0.000 0.456 8 F N -0.383 119.404 119.950 -0.272 0.000 2.411 8 F HA 0.595 5.122 4.527 -0.000 0.000 0.324 8 F C -0.276 175.239 175.800 -0.475 0.000 1.086 8 F CA -0.368 57.514 58.000 -0.196 0.000 1.028 8 F CB 1.071 40.037 39.000 -0.057 0.000 1.284 8 F HN 0.285 nan 8.300 nan 0.000 0.501 9 Y N -1.184 119.270 120.300 0.256 0.000 2.609 9 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 9 Y C -0.049 175.912 175.900 0.102 0.000 1.058 9 Y CA -1.136 57.017 58.100 0.089 0.000 1.055 9 Y CB 2.154 40.565 38.460 -0.083 0.000 1.292 9 Y HN 0.559 nan 8.280 nan 0.000 0.476 10 T N -2.570 112.111 114.554 0.212 0.000 2.924 10 T HA 0.318 4.667 4.350 -0.000 0.000 0.291 10 T C 0.246 175.041 174.700 0.159 0.000 1.045 10 T CA -1.161 61.030 62.100 0.152 0.000 1.015 10 T CB 1.763 70.687 68.868 0.093 0.000 1.103 10 T HN 0.752 nan 8.240 nan 0.000 0.496 11 K N -0.220 120.227 120.400 0.079 0.000 2.555 11 K HA -0.008 4.311 4.320 -0.000 0.000 0.193 11 K C 0.941 177.435 176.600 -0.177 0.000 1.032 11 K CA 0.720 56.996 56.287 -0.017 0.000 1.004 11 K CB -0.619 31.870 32.500 -0.019 0.000 0.804 11 K HN 0.711 nan 8.250 nan 0.000 0.496 12 T N -1.586 112.926 114.554 -0.070 0.000 3.186 12 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 12 T C -0.212 174.570 174.700 0.138 0.000 1.029 12 T CA -0.631 61.472 62.100 0.006 0.000 0.916 12 T CB -0.565 68.366 68.868 0.105 0.000 1.041 12 T HN 0.371 nan 8.240 nan 0.000 0.562 13 H N 0.473 119.754 119.070 0.352 0.000 2.770 13 H HA -0.109 4.447 4.556 -0.000 0.000 0.309 13 H C -0.279 175.181 175.328 0.219 0.000 1.206 13 H CA 1.041 57.323 56.048 0.390 0.000 1.147 13 H CB -1.985 28.062 29.762 0.475 0.000 1.422 13 H HN 0.693 nan 8.280 nan 0.000 0.420 14 E N 0.116 120.425 120.200 0.181 0.000 2.320 14 E HA 0.521 4.871 4.350 -0.000 0.000 0.264 14 E C 0.265 176.899 176.600 0.055 0.000 0.923 14 E CA -0.968 55.456 56.400 0.040 0.000 0.796 14 E CB 2.155 31.852 29.700 -0.006 0.000 1.262 14 E HN 0.355 nan 8.360 nan 0.000 0.428 15 W N -0.221 121.055 121.300 -0.040 0.000 2.915 15 W HA 0.781 5.441 4.660 -0.000 0.000 0.337 15 W C -1.585 174.837 176.519 -0.161 0.000 1.102 15 W CA -1.265 55.952 57.345 -0.214 0.000 1.224 15 W CB 1.009 30.319 29.460 -0.249 0.000 1.416 15 W HN 0.533 nan 8.180 nan 0.000 0.503 16 A N 5.077 128.014 122.820 0.195 0.000 2.285 16 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 16 A C -1.492 176.265 177.584 0.288 0.000 1.266 16 A CA -0.781 51.361 52.037 0.174 0.000 0.832 16 A CB 0.955 20.007 19.000 0.086 0.000 1.163 16 A HN 0.771 nan 8.150 nan 0.000 0.499 17 L N 5.040 126.482 121.223 0.365 0.000 2.259 17 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 17 L C -2.479 174.450 176.870 0.098 0.000 1.051 17 L CA -2.223 52.723 54.840 0.178 0.000 0.824 17 L CB 1.738 43.886 42.059 0.148 0.000 1.206 17 L HN 0.377 nan 8.230 nan 0.000 0.429 18 P HA 0.119 nan 4.420 nan 0.000 0.271 18 P C -1.329 175.978 177.300 0.011 0.000 1.216 18 P CA 0.107 63.249 63.100 0.071 0.000 0.776 18 P CB 0.505 32.283 31.700 0.130 0.000 0.881 19 E N 2.436 122.634 120.200 -0.003 0.000 2.759 19 E HA 0.388 4.738 4.350 -0.000 0.000 0.318 19 E C 0.374 176.962 176.600 -0.020 0.000 1.093 19 E CA -0.381 56.002 56.400 -0.028 0.000 0.762 19 E CB 0.719 30.382 29.700 -0.062 0.000 1.543 19 E HN 0.682 nan 8.360 nan 0.000 0.381 20 G N 3.636 112.431 108.800 -0.009 0.000 2.523 20 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.271 20 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.271 20 G C 0.206 175.107 174.900 0.002 0.000 1.146 20 G CA 0.364 45.461 45.100 -0.005 0.000 0.961 20 G HN 0.614 nan 8.290 nan 0.000 0.549 21 D N 1.595 121.995 120.400 0.000 0.000 2.460 21 D HA 0.415 5.055 4.640 -0.000 0.000 0.229 21 D C 1.005 177.309 176.300 0.006 0.000 1.170 21 D CA 1.165 55.167 54.000 0.004 0.000 0.827 21 D CB -0.429 40.373 40.800 0.003 0.000 0.973 21 D HN 1.120 nan 8.370 nan 0.000 0.496 22 T N -3.186 111.370 114.554 0.003 0.000 2.778 22 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 22 T C -0.553 174.149 174.700 0.003 0.000 1.144 22 T CA -0.613 61.491 62.100 0.006 0.000 1.010 22 T CB 1.818 70.685 68.868 -0.001 0.000 1.325 22 T HN 0.305 nan 8.240 nan 0.000 0.515 23 V N -1.235 118.679 119.914 0.000 0.000 2.932 23 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 23 V C -1.134 174.928 176.094 -0.053 0.000 1.147 23 V CA -1.232 61.066 62.300 -0.003 0.000 0.951 23 V CB 1.404 33.236 31.823 0.015 0.000 1.031 23 V HN 1.070 nan 8.190 nan 0.000 0.426 24 L N 3.314 124.517 121.223 -0.035 0.000 2.357 24 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 24 L C -0.546 176.178 176.870 -0.243 0.000 1.080 24 L CA -0.823 53.961 54.840 -0.092 0.000 0.803 24 L CB 1.864 43.910 42.059 -0.021 0.000 1.174 24 L HN 0.601 nan 8.230 nan 0.000 0.443 25 V N 1.186 120.688 119.914 -0.687 0.000 2.656 25 V HA 0.895 5.015 4.120 -0.000 0.000 0.307 25 V C 0.226 175.492 176.094 -1.381 0.000 1.051 25 V CA -0.369 61.216 62.300 -1.191 0.000 0.893 25 V CB 1.677 32.690 31.823 -1.351 0.000 0.999 25 V HN 0.974 nan 8.190 nan 0.000 0.426 26 G N 2.990 110.573 108.800 -2.029 0.000 2.682 26 G HA2 0.745 4.705 3.960 -0.000 0.000 0.303 26 G HA3 0.745 4.705 3.960 -0.000 0.000 0.303 26 G C -1.365 172.914 174.900 -1.034 0.000 1.341 26 G CA -0.605 43.729 45.100 -1.276 0.000 0.784 26 G HN 0.956 nan 8.290 nan 0.000 0.497 27 I N -1.041 119.369 120.570 -0.267 0.000 2.648 27 I HA 0.732 4.902 4.170 -0.000 0.000 0.304 27 I C 0.712 177.000 176.117 0.284 0.000 1.009 27 I CA -0.756 60.552 61.300 0.013 0.000 1.114 27 I CB 2.074 40.099 38.000 0.042 0.000 1.293 27 I HN 0.666 nan 8.210 nan 0.000 0.449 28 T N -0.248 114.529 114.554 0.373 0.000 2.748 28 T HA 0.012 4.362 4.350 -0.000 0.000 0.304 28 T C 0.754 175.525 174.700 0.118 0.000 1.041 28 T CA 0.467 62.776 62.100 0.349 0.000 1.033 28 T CB 0.972 70.146 68.868 0.510 0.000 0.995 28 T HN 0.862 nan 8.240 nan 0.000 0.536 29 D N -0.468 119.966 120.400 0.056 0.000 2.123 29 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 29 D C 1.637 178.031 176.300 0.157 0.000 0.992 29 D CA 1.616 55.652 54.000 0.061 0.000 0.833 29 D CB -0.475 40.441 40.800 0.194 0.000 0.954 29 D HN 0.734 nan 8.370 nan 0.000 0.455 30 Y N 0.620 121.006 120.300 0.142 0.000 2.145 30 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 30 Y C 2.161 178.076 175.900 0.024 0.000 1.145 30 Y CA 2.017 60.168 58.100 0.085 0.000 1.148 30 Y CB -0.729 37.805 38.460 0.123 0.000 0.981 30 Y HN 0.031 nan 8.280 nan 0.000 0.507 31 A N 0.850 123.731 122.820 0.100 0.000 1.865 31 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 31 A C 2.101 179.622 177.584 -0.105 0.000 1.191 31 A CA 2.454 54.468 52.037 -0.038 0.000 0.623 31 A CB -1.097 18.009 19.000 0.176 0.000 0.826 31 A HN 0.706 nan 8.150 nan 0.000 0.444 32 Q N 0.048 119.823 119.800 -0.041 0.000 2.119 32 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 32 Q C 1.399 177.349 176.000 -0.082 0.000 0.972 32 Q CA 2.124 57.895 55.803 -0.053 0.000 0.847 32 Q CB -0.854 27.863 28.738 -0.034 0.000 0.903 32 Q HN 0.631 nan 8.270 nan 0.000 0.433 33 D N 0.341 120.682 120.400 -0.097 0.000 2.117 33 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 33 D C 1.748 177.951 176.300 -0.162 0.000 0.987 33 D CA 1.763 55.702 54.000 -0.101 0.000 0.829 33 D CB -0.312 40.446 40.800 -0.070 0.000 0.961 33 D HN 0.410 nan 8.370 nan 0.000 0.460 34 A N -0.435 122.208 122.820 -0.296 0.000 2.014 34 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 34 A C 1.997 179.472 177.584 -0.182 0.000 1.163 34 A CA 0.649 52.495 52.037 -0.317 0.000 0.652 34 A CB -0.507 18.133 19.000 -0.599 0.000 0.808 34 A HN 0.353 nan 8.150 nan 0.000 0.449 35 L N -1.378 119.759 121.223 -0.144 0.000 2.095 35 L HA 0.319 4.658 4.340 -0.000 0.000 0.204 35 L C 1.285 178.121 176.870 -0.057 0.000 1.080 35 L CA 1.841 56.633 54.840 -0.080 0.000 0.759 35 L CB -0.628 41.396 42.059 -0.058 0.000 0.914 35 L HN 0.759 nan 8.230 nan 0.000 0.439 36 G N -1.174 107.592 108.800 -0.057 0.000 2.549 36 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.404 36 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.404 36 G C -0.968 173.916 174.900 -0.027 0.000 1.292 36 G CA -0.374 44.703 45.100 -0.038 0.000 0.935 36 G HN 0.133 nan 8.290 nan 0.000 0.512 37 D N 0.375 120.764 120.400 -0.018 0.000 2.433 37 D HA 0.303 4.943 4.640 -0.000 0.000 0.274 37 D C 0.992 177.288 176.300 -0.007 0.000 1.344 37 D CA 0.310 54.303 54.000 -0.011 0.000 0.989 37 D CB 0.705 41.501 40.800 -0.006 0.000 1.116 37 D HN 0.539 nan 8.370 nan 0.000 0.533 38 V N 3.908 123.815 119.914 -0.012 0.000 2.409 38 V HA -0.044 4.076 4.120 -0.000 0.000 0.270 38 V C 1.650 177.746 176.094 0.004 0.000 1.019 38 V CA 0.023 62.317 62.300 -0.010 0.000 1.066 38 V CB 0.569 32.374 31.823 -0.030 0.000 1.021 38 V HN 0.482 nan 8.190 nan 0.000 0.476 39 V N 2.723 122.657 119.914 0.033 0.000 3.650 39 V HA 0.373 4.493 4.120 -0.000 0.000 0.271 39 V C 0.097 176.275 176.094 0.141 0.000 1.281 39 V CA 0.300 62.637 62.300 0.061 0.000 1.120 39 V CB -0.728 31.127 31.823 0.054 0.000 0.856 39 V HN 0.670 nan 8.190 nan 0.000 0.443 40 Y N -1.003 119.277 120.300 -0.032 0.000 2.565 40 Y HA 0.661 5.211 4.550 -0.000 0.000 0.330 40 Y C -1.647 174.228 175.900 -0.041 0.000 1.150 40 Y CA -1.164 56.914 58.100 -0.036 0.000 1.055 40 Y CB 1.938 40.379 38.460 -0.032 0.000 1.337 40 Y HN -0.174 nan 8.280 nan 0.000 0.457 41 V N 4.550 123.794 119.914 -1.118 0.000 2.577 41 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 41 V C -1.041 174.484 176.094 -0.948 0.000 1.042 41 V CA -0.929 60.907 62.300 -0.773 0.000 0.872 41 V CB 1.886 33.461 31.823 -0.414 0.000 0.998 41 V HN 0.754 nan 8.190 nan 0.000 0.423 42 E N 4.496 124.403 120.200 -0.488 0.000 2.042 42 E HA 0.423 4.773 4.350 -0.000 0.000 0.260 42 E C -0.597 175.898 176.600 -0.175 0.000 0.975 42 E CA -0.306 55.956 56.400 -0.231 0.000 0.799 42 E CB 0.916 30.606 29.700 -0.016 0.000 1.131 42 E HN 0.527 nan 8.360 nan 0.000 0.423 43 L N 4.703 125.820 121.223 -0.177 0.000 2.506 43 L HA 0.117 4.457 4.340 -0.000 0.000 0.281 43 L C -1.595 175.193 176.870 -0.136 0.000 1.228 43 L CA -1.385 53.374 54.840 -0.135 0.000 0.850 43 L CB -0.177 41.810 42.059 -0.120 0.000 1.110 43 L HN 0.305 nan 8.230 nan 0.000 0.496 44 P HA 0.012 nan 4.420 nan 0.000 0.274 44 P C -0.871 176.322 177.300 -0.179 0.000 1.231 44 P CA -0.476 62.464 63.100 -0.266 0.000 0.790 44 P CB 0.654 32.010 31.700 -0.574 0.000 0.951 45 E N 1.898 122.009 120.200 -0.149 0.000 2.220 45 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 45 E C -0.449 176.100 176.600 -0.085 0.000 1.099 45 E CA -0.526 55.818 56.400 -0.094 0.000 0.907 45 E CB 0.297 29.952 29.700 -0.074 0.000 1.022 45 E HN 0.126 nan 8.360 nan 0.000 0.428 46 V N 4.905 124.789 119.914 -0.051 0.000 2.617 46 V HA 0.148 4.267 4.120 -0.000 0.000 0.304 46 V C 1.533 177.615 176.094 -0.021 0.000 1.040 46 V CA 1.568 63.854 62.300 -0.024 0.000 1.149 46 V CB 0.668 32.493 31.823 0.003 0.000 0.914 46 V HN 1.092 nan 8.190 nan 0.000 0.487 47 G N 3.950 112.740 108.800 -0.015 0.000 2.241 47 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 47 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 47 G C 0.527 175.414 174.900 -0.021 0.000 0.998 47 G CA 0.315 45.408 45.100 -0.012 0.000 0.621 47 G HN 0.758 nan 8.290 nan 0.000 0.519 48 R N 0.570 121.046 120.500 -0.039 0.000 2.590 48 R HA 0.469 4.809 4.340 -0.000 0.000 0.274 48 R C -0.065 176.212 176.300 -0.039 0.000 1.061 48 R CA -0.121 55.952 56.100 -0.045 0.000 1.081 48 R CB 0.572 30.831 30.300 -0.069 0.000 0.984 48 R HN 0.075 nan 8.270 nan 0.000 0.448 49 V N 6.046 125.943 119.914 -0.028 0.000 2.439 49 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 49 V C 0.053 176.134 176.094 -0.021 0.000 1.039 49 V CA -0.307 61.982 62.300 -0.018 0.000 0.913 49 V CB 1.366 33.183 31.823 -0.010 0.000 0.983 49 V HN 0.663 nan 8.190 nan 0.000 0.460 50 V N 2.230 122.134 119.914 -0.016 0.000 3.141 50 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 50 V C -0.712 175.386 176.094 0.006 0.000 1.157 50 V CA -0.831 61.462 62.300 -0.011 0.000 1.041 50 V CB 2.440 34.246 31.823 -0.028 0.000 1.071 50 V HN 0.688 nan 8.190 nan 0.000 0.441 51 E N 0.616 120.825 120.200 0.015 0.000 2.232 51 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 51 E C -0.869 175.752 176.600 0.034 0.000 0.973 51 E CA -1.004 55.407 56.400 0.020 0.000 0.849 51 E CB 2.030 31.739 29.700 0.016 0.000 1.198 51 E HN 0.795 nan 8.360 nan 0.000 0.407 52 K N 0.046 120.462 120.400 0.027 0.000 2.472 52 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 52 K C 0.811 177.434 176.600 0.038 0.000 1.028 52 K CA 1.227 57.532 56.287 0.031 0.000 1.045 52 K CB -0.184 32.321 32.500 0.009 0.000 0.902 52 K HN 0.706 nan 8.250 nan 0.000 0.478 53 G N 2.696 111.537 108.800 0.068 0.000 2.205 53 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 53 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 53 G C 0.037 175.039 174.900 0.171 0.000 0.980 53 G CA 0.362 45.498 45.100 0.060 0.000 0.632 53 G HN 0.716 nan 8.290 nan 0.000 0.533 54 E N 1.008 121.301 120.200 0.154 0.000 2.392 54 E HA 0.509 4.859 4.350 -0.000 0.000 0.264 54 E C 0.865 177.593 176.600 0.213 0.000 1.024 54 E CA 0.078 56.573 56.400 0.158 0.000 0.903 54 E CB 0.521 30.262 29.700 0.068 0.000 0.963 54 E HN 0.708 nan 8.360 nan 0.000 0.432 55 A N 3.520 126.452 122.820 0.185 0.000 2.404 55 A HA 0.205 4.524 4.320 -0.000 0.000 0.273 55 A C 0.654 178.176 177.584 -0.102 0.000 1.144 55 A CA -0.202 51.805 52.037 -0.051 0.000 0.806 55 A CB 0.202 19.164 19.000 -0.062 0.000 1.080 55 A HN 0.580 nan 8.150 nan 0.000 0.509 56 V N -0.818 118.990 119.914 -0.176 0.000 3.451 56 V HA 0.691 4.811 4.120 -0.000 0.000 0.288 56 V C 0.400 176.347 176.094 -0.245 0.000 1.502 56 V CA 0.664 62.837 62.300 -0.212 0.000 1.026 56 V CB -0.868 30.776 31.823 -0.298 0.000 0.840 56 V HN 1.715 nan 8.190 nan 0.000 0.437 57 A N -0.431 122.261 122.820 -0.214 0.000 2.601 57 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 57 A C -1.455 176.039 177.584 -0.151 0.000 1.075 57 A CA -0.380 51.556 52.037 -0.169 0.000 0.671 57 A CB 2.054 20.973 19.000 -0.136 0.000 1.277 57 A HN 0.576 nan 8.150 nan 0.000 0.417 58 V N 0.572 120.416 119.914 -0.117 0.000 2.638 58 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 58 V C -0.782 175.256 176.094 -0.093 0.000 1.052 58 V CA -0.569 61.676 62.300 -0.093 0.000 0.885 58 V CB 1.852 33.650 31.823 -0.042 0.000 0.999 58 V HN 0.771 nan 8.190 nan 0.000 0.424 59 V N 4.319 124.190 119.914 -0.072 0.000 2.334 59 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 59 V C -0.059 176.022 176.094 -0.023 0.000 1.016 59 V CA -0.566 61.692 62.300 -0.070 0.000 0.832 59 V CB 1.394 33.181 31.823 -0.061 0.000 0.999 59 V HN 0.891 nan 8.190 nan 0.000 0.439 60 E N 3.060 123.265 120.200 0.008 0.000 2.175 60 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 60 E C -0.127 176.495 176.600 0.038 0.000 0.969 60 E CA -0.251 56.181 56.400 0.052 0.000 0.796 60 E CB 2.051 31.833 29.700 0.136 0.000 1.104 60 E HN 0.752 nan 8.360 nan 0.000 0.395 61 S N 0.425 116.137 115.700 0.021 0.000 2.745 61 S HA 0.226 4.696 4.470 -0.000 0.000 0.292 61 S C 1.171 175.780 174.600 0.016 0.000 1.127 61 S CA -0.662 57.544 58.200 0.010 0.000 1.007 61 S CB 0.901 64.097 63.200 -0.006 0.000 1.165 61 S HN 0.342 nan 8.310 nan 0.000 0.544 62 V N -0.652 119.266 119.914 0.007 0.000 3.380 62 V HA 0.070 4.190 4.120 -0.000 0.000 0.268 62 V C 1.506 177.601 176.094 0.002 0.000 1.168 62 V CA 1.358 63.662 62.300 0.005 0.000 1.156 62 V CB -2.003 29.821 31.823 0.001 0.000 0.785 62 V HN 0.962 nan 8.190 nan 0.000 0.487 63 K N 1.812 122.212 120.400 0.000 0.000 2.378 63 K HA 0.260 4.580 4.320 -0.000 0.000 0.222 63 K C 0.954 177.556 176.600 0.003 0.000 1.178 63 K CA 0.678 56.965 56.287 -0.001 0.000 0.827 63 K CB -0.164 32.333 32.500 -0.006 0.000 1.412 63 K HN 0.468 nan 8.250 nan 0.000 0.443 64 T N -0.932 113.624 114.554 0.003 0.000 2.942 64 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 64 T C -0.713 173.995 174.700 0.014 0.000 1.044 64 T CA -0.944 61.161 62.100 0.009 0.000 1.023 64 T CB 1.873 70.747 68.868 0.009 0.000 1.123 64 T HN 0.343 nan 8.240 nan 0.000 0.512 65 A N 1.504 124.335 122.820 0.019 0.000 2.316 65 A HA 0.638 4.958 4.320 -0.000 0.000 0.324 65 A C 0.314 177.907 177.584 0.015 0.000 1.375 65 A CA -0.712 51.337 52.037 0.020 0.000 0.882 65 A CB 0.236 19.251 19.000 0.024 0.000 1.152 65 A HN 0.851 nan 8.150 nan 0.000 0.512 66 S N 2.475 118.179 115.700 0.007 0.000 2.465 66 S HA 0.355 4.825 4.470 -0.000 0.000 0.279 66 S C -0.383 174.192 174.600 -0.042 0.000 1.201 66 S CA -0.536 57.670 58.200 0.010 0.000 1.053 66 S CB 0.062 63.277 63.200 0.025 0.000 0.953 66 S HN 0.656 nan 8.310 nan 0.000 0.488 67 D N 3.301 123.651 120.400 -0.084 0.000 2.304 67 D HA 0.363 5.002 4.640 -0.000 0.000 0.247 67 D C -0.195 175.827 176.300 -0.463 0.000 1.089 67 D CA -0.101 53.737 54.000 -0.269 0.000 0.910 67 D CB 0.574 41.179 40.800 -0.325 0.000 1.199 67 D HN 0.340 nan 8.370 nan 0.000 0.426 68 I N 2.423 122.714 120.570 -0.465 0.000 2.404 68 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 68 I C -0.568 175.280 176.117 -0.449 0.000 0.992 68 I CA -0.838 60.263 61.300 -0.331 0.000 1.149 68 I CB 0.335 38.298 38.000 -0.061 0.000 1.315 68 I HN 0.313 nan 8.210 nan 0.000 0.446 69 Y N 3.015 123.359 120.300 0.073 0.000 2.496 69 Y HA 0.682 5.232 4.550 -0.000 0.000 0.331 69 Y C 0.723 176.690 175.900 0.111 0.000 1.140 69 Y CA -1.306 56.833 58.100 0.064 0.000 1.166 69 Y CB 1.038 39.524 38.460 0.044 0.000 1.249 69 Y HN 0.630 nan 8.280 nan 0.000 0.479 70 A N 3.165 126.131 122.820 0.243 0.000 2.444 70 A HA 0.297 4.616 4.320 -0.000 0.000 0.273 70 A C -1.886 175.793 177.584 0.159 0.000 1.136 70 A CA -1.246 50.925 52.037 0.222 0.000 0.799 70 A CB -0.062 19.020 19.000 0.137 0.000 1.081 70 A HN 0.647 nan 8.150 nan 0.000 0.509 71 P HA -0.112 nan 4.420 nan 0.000 0.216 71 P C 0.409 177.728 177.300 0.031 0.000 1.150 71 P CA 2.005 65.140 63.100 0.058 0.000 0.843 71 P CB -0.141 31.570 31.700 0.017 0.000 0.787 72 V N -6.893 113.041 119.914 0.033 0.000 3.167 72 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 72 V C -0.724 175.387 176.094 0.028 0.000 1.207 72 V CA -1.755 60.551 62.300 0.010 0.000 1.059 72 V CB 1.131 32.940 31.823 -0.023 0.000 1.079 72 V HN -0.054 nan 8.190 nan 0.000 0.446 73 A N -0.199 122.629 122.820 0.014 0.000 2.425 73 A HA 0.909 5.229 4.320 -0.000 0.000 0.249 73 A C 0.660 178.257 177.584 0.020 0.000 1.084 73 A CA 0.651 52.698 52.037 0.017 0.000 0.781 73 A CB -0.045 18.959 19.000 0.007 0.000 1.019 73 A HN 2.573 nan 8.150 nan 0.000 0.490 74 G N 0.150 108.964 108.800 0.023 0.000 2.335 74 G HA2 0.447 4.407 3.960 -0.000 0.000 0.291 74 G HA3 0.447 4.407 3.960 -0.000 0.000 0.291 74 G C -1.375 173.537 174.900 0.020 0.000 1.261 74 G CA -0.112 45.003 45.100 0.026 0.000 0.871 74 G HN 0.910 nan 8.290 nan 0.000 0.491 75 E N -0.077 120.139 120.200 0.027 0.000 2.248 75 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 75 E C -0.495 176.122 176.600 0.028 0.000 0.877 75 E CA -0.891 55.517 56.400 0.014 0.000 0.759 75 E CB 1.355 31.061 29.700 0.012 0.000 1.182 75 E HN 0.305 nan 8.360 nan 0.000 0.418 76 I N 6.029 126.591 120.570 -0.013 0.000 2.494 76 I HA -0.022 4.148 4.170 -0.000 0.000 0.289 76 I C 1.210 177.346 176.117 0.032 0.000 1.106 76 I CA 0.285 61.577 61.300 -0.014 0.000 1.369 76 I CB 0.385 38.299 38.000 -0.144 0.000 1.410 76 I HN 0.504 nan 8.210 nan 0.000 0.523 77 V N 2.557 122.523 119.914 0.087 0.000 3.605 77 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 77 V C 0.407 176.559 176.094 0.097 0.000 1.386 77 V CA 0.168 62.512 62.300 0.073 0.000 1.053 77 V CB 0.093 31.953 31.823 0.062 0.000 0.857 77 V HN 0.829 nan 8.190 nan 0.000 0.436 78 E N -0.981 119.311 120.200 0.153 0.000 2.388 78 E HA 0.596 4.946 4.350 -0.000 0.000 0.281 78 E C -2.349 174.428 176.600 0.296 0.000 1.046 78 E CA -0.442 56.078 56.400 0.199 0.000 0.825 78 E CB 3.019 32.843 29.700 0.208 0.000 1.243 78 E HN 0.009 nan 8.360 nan 0.000 0.438 79 V N 2.528 122.592 119.914 0.250 0.000 2.962 79 V HA 0.424 4.544 4.120 -0.000 0.000 0.313 79 V C -1.108 175.005 176.094 0.031 0.000 1.099 79 V CA -0.814 61.591 62.300 0.176 0.000 0.971 79 V CB 2.159 34.011 31.823 0.048 0.000 1.028 79 V HN 0.727 nan 8.190 nan 0.000 0.430 80 N N 4.603 123.063 118.700 -0.400 0.000 2.482 80 N HA 0.162 4.902 4.740 -0.000 0.000 0.242 80 N C 0.594 175.878 175.510 -0.376 0.000 1.100 80 N CA -0.285 52.304 53.050 -0.769 0.000 0.946 80 N CB 0.870 38.252 38.487 -1.841 0.000 1.227 80 N HN 0.507 nan 8.380 nan 0.000 0.508 81 L N 3.071 124.190 121.223 -0.174 0.000 2.187 81 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 81 L C 2.280 179.076 176.870 -0.122 0.000 1.100 81 L CA 1.288 56.062 54.840 -0.109 0.000 0.765 81 L CB -1.442 40.595 42.059 -0.038 0.000 0.904 81 L HN 0.655 nan 8.230 nan 0.000 0.437 82 A N -0.508 122.223 122.820 -0.147 0.000 1.986 82 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 82 A C 2.285 179.789 177.584 -0.134 0.000 1.171 82 A CA 1.598 53.565 52.037 -0.118 0.000 0.640 82 A CB -0.726 18.205 19.000 -0.116 0.000 0.811 82 A HN 0.438 nan 8.150 nan 0.000 0.451 83 L N -1.020 120.083 121.223 -0.200 0.000 2.291 83 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 83 L C 2.329 179.106 176.870 -0.155 0.000 1.120 83 L CA 1.031 55.758 54.840 -0.189 0.000 0.799 83 L CB -0.596 41.313 42.059 -0.250 0.000 0.925 83 L HN 0.485 nan 8.230 nan 0.000 0.446 84 E N 0.161 120.283 120.200 -0.129 0.000 2.153 84 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 84 E C 1.795 178.377 176.600 -0.030 0.000 0.988 84 E CA 0.882 57.233 56.400 -0.080 0.000 0.811 84 E CB 0.253 29.922 29.700 -0.052 0.000 0.746 84 E HN 0.321 nan 8.360 nan 0.000 0.466 85 K N -0.685 119.694 120.400 -0.036 0.000 2.387 85 K HA 0.111 4.431 4.320 -0.000 0.000 0.197 85 K C 0.530 177.120 176.600 -0.016 0.000 1.127 85 K CA 0.596 56.875 56.287 -0.013 0.000 0.950 85 K CB 0.995 33.489 32.500 -0.010 0.000 1.017 85 K HN -0.108 nan 8.250 nan 0.000 0.519 86 T N 3.928 118.460 114.554 -0.037 0.000 3.427 86 T HA 0.162 4.512 4.350 -0.000 0.000 0.306 86 T C -2.080 172.588 174.700 -0.053 0.000 1.733 86 T CA -1.226 60.854 62.100 -0.033 0.000 1.599 86 T CB 1.468 70.319 68.868 -0.028 0.000 0.964 86 T HN -0.052 nan 8.240 nan 0.000 0.701 87 P HA -0.171 nan 4.420 nan 0.000 0.220 87 P C 1.319 178.586 177.300 -0.055 0.000 1.148 87 P CA 1.007 64.061 63.100 -0.076 0.000 0.803 87 P CB 0.295 31.953 31.700 -0.069 0.000 0.782 88 E N 0.615 120.796 120.200 -0.031 0.000 2.396 88 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 88 E C 1.872 178.459 176.600 -0.022 0.000 1.023 88 E CA 0.459 56.846 56.400 -0.022 0.000 0.857 88 E CB -1.099 28.595 29.700 -0.011 0.000 0.775 88 E HN 0.230 nan 8.360 nan 0.000 0.525 89 L N 0.707 121.912 121.223 -0.030 0.000 2.353 89 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 89 L C 2.254 179.115 176.870 -0.014 0.000 1.133 89 L CA 0.396 55.224 54.840 -0.020 0.000 0.798 89 L CB -0.174 41.864 42.059 -0.035 0.000 0.922 89 L HN 0.153 nan 8.230 nan 0.000 0.445 90 V N -0.084 119.812 119.914 -0.030 0.000 2.427 90 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 90 V C 1.886 177.970 176.094 -0.017 0.000 1.051 90 V CA 2.090 64.377 62.300 -0.023 0.000 1.048 90 V CB -0.596 31.201 31.823 -0.043 0.000 0.666 90 V HN 0.537 nan 8.190 nan 0.000 0.456 91 N N -0.362 118.327 118.700 -0.019 0.000 2.173 91 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 91 N C 1.899 177.403 175.510 -0.009 0.000 1.025 91 N CA 0.903 53.943 53.050 -0.018 0.000 0.852 91 N CB -0.099 38.378 38.487 -0.016 0.000 0.998 91 N HN 0.513 nan 8.380 nan 0.000 0.427 92 Q N -0.366 119.433 119.800 -0.001 0.000 2.297 92 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 92 Q C -0.185 175.827 176.000 0.020 0.000 0.962 92 Q CA 0.844 56.653 55.803 0.010 0.000 0.879 92 Q CB 0.282 29.027 28.738 0.011 0.000 0.947 92 Q HN 0.218 nan 8.270 nan 0.000 0.462 93 D N -1.286 119.126 120.400 0.020 0.000 3.285 93 D HA 0.074 4.714 4.640 -0.000 0.000 0.273 93 D C -2.104 174.221 176.300 0.042 0.000 1.295 93 D CA -1.281 52.743 54.000 0.041 0.000 0.762 93 D CB 0.703 41.541 40.800 0.063 0.000 1.379 93 D HN -0.162 nan 8.370 nan 0.000 0.612 94 P HA -0.200 nan 4.420 nan 0.000 0.218 94 P C 0.805 178.152 177.300 0.078 0.000 1.146 94 P CA 1.144 64.221 63.100 -0.040 0.000 0.813 94 P CB 0.119 31.682 31.700 -0.229 0.000 0.778 95 Y N -0.742 119.599 120.300 0.069 0.000 2.503 95 Y HA 0.259 4.809 4.550 -0.000 0.000 0.278 95 Y C 2.516 178.314 175.900 -0.169 0.000 1.111 95 Y CA 0.633 58.542 58.100 -0.319 0.000 1.270 95 Y CB -0.810 37.385 38.460 -0.443 0.000 1.063 95 Y HN -0.030 nan 8.280 nan 0.000 0.548 96 G N -0.148 108.750 108.800 0.164 0.000 2.992 96 G HA2 0.015 3.975 3.960 -0.000 0.000 0.201 96 G HA3 0.015 3.975 3.960 -0.000 0.000 0.201 96 G C 0.889 175.984 174.900 0.326 0.000 2.057 96 G CA -0.178 45.028 45.100 0.177 0.000 0.800 96 G HN 0.189 nan 8.290 nan 0.000 0.700 97 E N 0.624 120.965 120.200 0.235 0.000 2.510 97 E HA -0.019 4.330 4.350 -0.000 0.000 0.202 97 E C 2.051 178.727 176.600 0.126 0.000 1.072 97 E CA 0.392 56.926 56.400 0.223 0.000 0.883 97 E CB -0.054 29.715 29.700 0.114 0.000 0.818 97 E HN 0.374 nan 8.360 nan 0.000 0.548 98 G N 1.252 110.159 108.800 0.178 0.000 3.042 98 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.212 98 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.212 98 G C 0.373 175.356 174.900 0.139 0.000 1.166 98 G CA -0.654 44.501 45.100 0.093 0.000 0.767 98 G HN 0.237 nan 8.290 nan 0.000 0.546 99 W N 0.460 121.888 121.300 0.213 0.000 2.231 99 W HA 0.226 4.886 4.660 -0.000 0.000 0.341 99 W C 0.091 176.603 176.519 -0.012 0.000 1.298 99 W CA -0.822 56.620 57.345 0.162 0.000 1.266 99 W CB 0.403 30.012 29.460 0.248 0.000 1.172 99 W HN -0.008 nan 8.180 nan 0.000 0.568 100 I N 2.708 123.250 120.570 -0.048 0.000 2.556 100 I HA 0.062 4.232 4.170 -0.000 0.000 0.251 100 I C 0.304 176.492 176.117 0.118 0.000 1.105 100 I CA 0.883 62.121 61.300 -0.104 0.000 1.436 100 I CB -0.206 37.791 38.000 -0.006 0.000 1.139 100 I HN 0.414 nan 8.210 nan 0.000 0.438 101 F N -0.960 119.143 119.950 0.254 0.000 2.741 101 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 101 F C -0.718 175.278 175.800 0.326 0.000 1.153 101 F CA -1.462 56.749 58.000 0.350 0.000 0.931 101 F CB 1.065 40.124 39.000 0.098 0.000 1.335 101 F HN -0.338 nan 8.300 nan 0.000 0.460 102 R N 2.310 123.103 120.500 0.487 0.000 2.295 102 R HA 0.722 5.062 4.340 -0.000 0.000 0.324 102 R C -2.021 174.469 176.300 0.316 0.000 0.968 102 R CA -0.806 55.417 56.100 0.205 0.000 0.837 102 R CB 1.529 31.881 30.300 0.088 0.000 1.133 102 R HN 0.875 nan 8.270 nan 0.000 0.450 103 L N 3.642 125.001 121.223 0.227 0.000 2.329 103 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 103 L C -0.945 175.990 176.870 0.108 0.000 1.014 103 L CA -0.236 54.746 54.840 0.237 0.000 0.814 103 L CB 1.530 43.778 42.059 0.315 0.000 1.257 103 L HN 0.588 nan 8.230 nan 0.000 0.424 104 K N 6.338 126.788 120.400 0.083 0.000 2.354 104 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 104 K C -2.475 174.146 176.600 0.036 0.000 1.062 104 K CA -1.811 54.504 56.287 0.046 0.000 0.971 104 K CB 0.887 33.409 32.500 0.036 0.000 1.305 104 K HN 0.408 nan 8.250 nan 0.000 0.449 105 P HA -0.069 nan 4.420 nan 0.000 0.265 105 P C -0.027 177.277 177.300 0.006 0.000 1.187 105 P CA 0.078 63.186 63.100 0.012 0.000 0.766 105 P CB 0.658 32.356 31.700 -0.004 0.000 0.820 106 R N 1.608 122.110 120.500 0.003 0.000 2.115 106 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 106 R C 0.138 176.435 176.300 -0.004 0.000 1.111 106 R CA 1.275 57.376 56.100 0.001 0.000 0.976 106 R CB -0.177 30.123 30.300 -0.000 0.000 0.870 106 R HN 0.307 nan 8.270 nan 0.000 0.445 107 D N -0.636 119.758 120.400 -0.011 0.000 2.736 107 D HA 0.153 4.793 4.640 -0.000 0.000 0.243 107 D C 0.718 177.002 176.300 -0.027 0.000 1.304 107 D CA -0.547 53.444 54.000 -0.016 0.000 0.934 107 D CB 1.430 42.219 40.800 -0.018 0.000 1.382 107 D HN -0.138 nan 8.370 nan 0.000 0.571 108 M N 2.026 121.612 119.600 -0.023 0.000 2.267 108 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 108 M C 1.861 178.125 176.300 -0.059 0.000 1.063 108 M CA 1.113 56.393 55.300 -0.033 0.000 1.090 108 M CB -0.917 31.675 32.600 -0.014 0.000 1.392 108 M HN 0.576 nan 8.290 nan 0.000 0.422 109 G N -0.202 108.569 108.800 -0.048 0.000 2.559 109 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 109 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 109 G C 1.048 175.894 174.900 -0.089 0.000 1.126 109 G CA 0.508 45.573 45.100 -0.058 0.000 0.778 109 G HN 0.361 nan 8.290 nan 0.000 0.543 110 D N 0.333 120.679 120.400 -0.090 0.000 2.178 110 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 110 D C 2.368 178.561 176.300 -0.178 0.000 0.974 110 D CA 0.244 54.183 54.000 -0.101 0.000 0.841 110 D CB -0.093 40.664 40.800 -0.071 0.000 0.953 110 D HN 0.141 nan 8.370 nan 0.000 0.478 111 L N 1.200 122.267 121.223 -0.260 0.000 2.079 111 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 111 L C 1.437 177.863 176.870 -0.741 0.000 1.081 111 L CA 1.515 56.037 54.840 -0.530 0.000 0.752 111 L CB -0.777 40.926 42.059 -0.593 0.000 0.896 111 L HN -0.030 nan 8.230 nan 0.000 0.433 112 D N -0.281 119.853 120.400 -0.444 0.000 2.354 112 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 112 D C 1.334 177.543 176.300 -0.151 0.000 0.970 112 D CA 0.673 54.522 54.000 -0.253 0.000 0.905 112 D CB -0.085 40.665 40.800 -0.083 0.000 0.903 112 D HN 0.382 nan 8.370 nan 0.000 0.508 113 E N -0.011 120.087 120.200 -0.169 0.000 2.419 113 E HA 0.172 4.522 4.350 -0.000 0.000 0.190 113 E C 0.661 177.225 176.600 -0.060 0.000 1.040 113 E CA -0.095 56.257 56.400 -0.080 0.000 0.900 113 E CB 0.422 30.083 29.700 -0.065 0.000 1.054 113 E HN 0.340 nan 8.360 nan 0.000 0.462 114 L N 0.069 121.234 121.223 -0.096 0.000 2.298 114 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 114 L C 0.320 177.309 176.870 0.199 0.000 1.010 114 L CA -1.183 53.670 54.840 0.021 0.000 0.812 114 L CB 1.072 43.108 42.059 -0.040 0.000 1.331 114 L HN -0.123 nan 8.230 nan 0.000 0.450 115 L N 0.554 121.939 121.223 0.270 0.000 2.395 115 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 115 L C -0.512 176.624 176.870 0.444 0.000 1.133 115 L CA -0.511 54.521 54.840 0.320 0.000 0.812 115 L CB 0.854 43.100 42.059 0.313 0.000 1.125 115 L HN 0.634 nan 8.230 nan 0.000 0.452 116 D N 0.998 121.596 120.400 0.331 0.000 2.487 116 D HA 0.433 5.073 4.640 -0.000 0.000 0.262 116 D C 0.841 177.303 176.300 0.271 0.000 1.130 116 D CA -0.225 53.931 54.000 0.260 0.000 1.038 116 D CB 0.965 41.821 40.800 0.093 0.000 1.142 116 D HN 0.462 nan 8.370 nan 0.000 0.575 117 A N 0.144 123.085 122.820 0.202 0.000 1.896 117 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 117 A C 2.135 179.719 177.584 0.000 0.000 1.206 117 A CA 2.815 54.874 52.037 0.036 0.000 0.647 117 A CB -1.919 17.094 19.000 0.021 0.000 0.828 117 A HN 0.705 nan 8.150 nan 0.000 0.455 118 G N -1.094 107.719 108.800 0.022 0.000 2.446 118 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 118 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 118 G C 1.587 176.495 174.900 0.015 0.000 1.168 118 G CA 1.403 46.507 45.100 0.006 0.000 0.771 118 G HN 0.855 nan 8.290 nan 0.000 0.551 119 G N -0.305 108.533 108.800 0.064 0.000 2.440 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 119 G C 1.696 176.640 174.900 0.074 0.000 1.154 119 G CA 1.153 46.300 45.100 0.078 0.000 0.767 119 G HN 0.423 nan 8.290 nan 0.000 0.552 120 Y N 0.845 121.112 120.300 -0.057 0.000 2.293 120 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 120 Y C 2.859 178.675 175.900 -0.141 0.000 1.137 120 Y CA 1.861 59.886 58.100 -0.124 0.000 1.202 120 Y CB -0.251 37.986 38.460 -0.371 0.000 0.990 120 Y HN 0.298 nan 8.280 nan 0.000 0.537 121 Q N -0.101 119.579 119.800 -0.199 0.000 2.084 121 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 121 Q C 1.992 177.857 176.000 -0.225 0.000 0.978 121 Q CA 1.870 57.529 55.803 -0.240 0.000 0.844 121 Q CB -0.013 28.651 28.738 -0.123 0.000 0.898 121 Q HN 0.500 nan 8.270 nan 0.000 0.426 122 E N -0.446 119.669 120.200 -0.142 0.000 2.021 122 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 122 E C 1.944 178.458 176.600 -0.143 0.000 1.015 122 E CA 1.898 58.234 56.400 -0.106 0.000 0.824 122 E CB -0.322 29.346 29.700 -0.053 0.000 0.762 122 E HN 0.161 nan 8.360 nan 0.000 0.454 123 V N 0.846 120.662 119.914 -0.164 0.000 2.233 123 V HA -0.351 3.769 4.120 -0.000 0.000 0.252 123 V C 2.393 178.348 176.094 -0.232 0.000 1.063 123 V CA 2.223 64.417 62.300 -0.176 0.000 1.032 123 V CB -0.699 31.010 31.823 -0.190 0.000 0.645 123 V HN 0.331 nan 8.190 nan 0.000 0.446 124 L N -0.559 120.422 121.223 -0.402 0.000 2.079 124 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 124 L C 2.436 179.158 176.870 -0.247 0.000 1.081 124 L CA 1.743 56.331 54.840 -0.420 0.000 0.752 124 L CB -0.659 41.040 42.059 -0.600 0.000 0.896 124 L HN 0.434 nan 8.230 nan 0.000 0.433 125 E N -0.466 119.620 120.200 -0.191 0.000 2.482 125 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 125 E C 1.314 177.865 176.600 -0.081 0.000 1.047 125 E CA 0.862 57.192 56.400 -0.118 0.000 0.869 125 E CB 0.194 29.835 29.700 -0.099 0.000 0.836 125 E HN 0.450 nan 8.360 nan 0.000 0.520 126 S N -0.249 115.402 115.700 -0.083 0.000 2.754 126 S HA 0.184 4.654 4.470 -0.000 0.000 0.247 126 S C -0.042 174.536 174.600 -0.037 0.000 1.031 126 S CA -0.601 57.568 58.200 -0.050 0.000 1.014 126 S CB 0.401 63.574 63.200 -0.044 0.000 0.918 126 S HN 0.064 nan 8.310 nan 0.000 0.519 127 E N 1.598 121.771 120.200 -0.044 0.000 2.176 127 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 127 E C 0.291 176.897 176.600 0.010 0.000 0.893 127 E CA -0.659 55.736 56.400 -0.009 0.000 0.761 127 E CB 1.778 31.474 29.700 -0.006 0.000 1.133 127 E HN 0.437 nan 8.360 nan 0.000 0.409 128 A N 0.000 122.837 122.820 0.029 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.058 52.037 0.034 0.000 0.836 128 A CB 0.000 19.022 19.000 0.037 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486