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 2vhn_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 K N 0.243 120.648 120.400 0.010 0.000 2.598 2 K HA 0.603 4.923 4.320 -0.000 0.000 0.271 2 K C -2.440 174.167 176.600 0.012 0.000 0.947 2 K CA -0.224 56.069 56.287 0.009 0.000 0.854 2 K CB 1.110 33.616 32.500 0.010 0.000 1.401 2 K HN 0.027 nan 8.250 nan 0.000 0.415 3 K N 1.870 122.274 120.400 0.007 0.000 2.535 3 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 3 K C -0.570 176.031 176.600 0.001 0.000 0.942 3 K CA -0.381 55.909 56.287 0.006 0.000 0.798 3 K CB 2.311 34.809 32.500 -0.005 0.000 1.267 3 K HN 0.399 nan 8.250 nan 0.000 0.434 4 V N 1.659 121.576 119.914 0.005 0.000 5.044 4 V HA 0.308 4.428 4.120 -0.000 0.000 0.132 4 V C -1.165 174.929 176.094 0.001 0.000 1.180 4 V CA 0.437 62.738 62.300 0.002 0.000 1.156 4 V CB 0.829 32.657 31.823 0.007 0.000 1.523 4 V HN 0.712 nan 8.190 nan 0.000 0.618 5 Q N 0.300 120.110 119.800 0.015 0.000 2.433 5 Q HA 0.759 5.099 4.340 -0.000 0.000 0.279 5 Q C -0.654 175.373 176.000 0.046 0.000 1.105 5 Q CA -0.270 55.543 55.803 0.018 0.000 0.815 5 Q CB 2.281 31.029 28.738 0.017 0.000 1.403 5 Q HN 1.446 nan 8.270 nan 0.000 0.435 6 A N 1.447 124.293 122.820 0.043 0.000 2.429 6 A HA -0.140 4.180 4.320 -0.000 0.000 0.684 6 A C -0.803 176.887 177.584 0.177 0.000 0.143 6 A CA 0.636 52.726 52.037 0.088 0.000 0.046 6 A CB -1.898 17.161 19.000 0.098 0.000 3.961 6 A HN 1.534 nan 8.150 nan 0.000 0.546 7 Y N -0.082 120.188 120.300 -0.049 0.000 2.656 7 Y HA 0.041 4.591 4.550 -0.000 0.000 0.032 7 Y C 0.067 175.929 175.900 -0.064 0.000 1.862 7 Y CA 1.330 59.395 58.100 -0.058 0.000 1.309 7 Y CB -1.036 37.406 38.460 -0.030 0.000 1.965 7 Y HN 2.476 nan 8.280 nan 0.000 0.275 8 V N 2.823 122.477 119.914 -0.433 0.000 3.302 8 V HA 0.939 5.059 4.120 -0.000 0.000 0.304 8 V C -0.284 175.531 176.094 -0.466 0.000 1.209 8 V CA -0.794 61.245 62.300 -0.436 0.000 1.032 8 V CB 2.337 33.999 31.823 -0.269 0.000 1.219 8 V HN 0.822 nan 8.190 nan 0.000 0.469 9 K N 0.135 120.352 120.400 -0.304 0.000 2.532 9 K HA 0.830 5.150 4.320 -0.000 0.000 0.265 9 K C -1.718 174.800 176.600 -0.137 0.000 0.948 9 K CA -0.467 55.692 56.287 -0.214 0.000 0.842 9 K CB 2.225 34.608 32.500 -0.195 0.000 1.392 9 K HN 0.926 nan 8.250 nan 0.000 0.436 10 L N -2.059 119.111 121.223 -0.088 0.000 3.064 10 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 10 L C -1.711 175.156 176.870 -0.004 0.000 1.045 10 L CA -0.964 53.848 54.840 -0.047 0.000 0.986 10 L CB 1.339 43.367 42.059 -0.051 0.000 1.571 10 L HN 0.486 nan 8.230 nan 0.000 0.377 11 Q N 0.742 120.554 119.800 0.020 0.000 3.090 11 Q HA 0.582 4.922 4.340 -0.000 0.000 0.241 11 Q C -1.499 174.546 176.000 0.074 0.000 0.958 11 Q CA -0.301 55.533 55.803 0.052 0.000 0.715 11 Q CB 2.594 31.355 28.738 0.037 0.000 1.298 11 Q HN 0.545 nan 8.270 nan 0.000 0.468 12 V N 0.891 120.878 119.914 0.122 0.000 2.612 12 V HA 0.746 4.866 4.120 -0.000 0.000 0.301 12 V C 0.449 176.646 176.094 0.170 0.000 1.046 12 V CA -0.052 62.334 62.300 0.144 0.000 0.946 12 V CB 1.433 33.365 31.823 0.181 0.000 1.003 12 V HN 0.803 nan 8.190 nan 0.000 0.459 13 A N 4.975 127.853 122.820 0.098 0.000 2.192 13 A HA 0.463 4.783 4.320 -0.000 0.000 0.285 13 A C 1.703 179.290 177.584 0.006 0.000 1.515 13 A CA 1.108 53.173 52.037 0.047 0.000 0.885 13 A CB -0.836 18.171 19.000 0.012 0.000 1.274 13 A HN 1.642 nan 8.150 nan 0.000 0.553 14 A N -2.305 120.474 122.820 -0.067 0.000 1.901 14 A HA 0.409 4.729 4.320 -0.000 0.000 0.210 14 A C 1.741 179.194 177.584 -0.219 0.000 1.208 14 A CA 1.391 53.324 52.037 -0.174 0.000 0.644 14 A CB -0.716 18.205 19.000 -0.132 0.000 0.863 14 A HN 1.547 nan 8.150 nan 0.000 0.454 15 G N -0.810 107.912 108.800 -0.131 0.000 3.959 15 G HA2 0.476 4.436 3.960 -0.000 0.000 0.298 15 G HA3 0.476 4.436 3.960 -0.000 0.000 0.298 15 G C -0.290 174.560 174.900 -0.082 0.000 1.211 15 G CA -0.094 44.932 45.100 -0.123 0.000 1.001 15 G HN 0.274 nan 8.290 nan 0.000 0.561 16 M N 1.238 120.804 119.600 -0.057 0.000 2.395 16 M HA 0.768 5.248 4.480 -0.000 0.000 0.307 16 M C -0.946 175.357 176.300 0.006 0.000 1.091 16 M CA -0.443 54.848 55.300 -0.015 0.000 0.919 16 M CB 2.240 34.846 32.600 0.011 0.000 1.662 16 M HN 0.313 nan 8.290 nan 0.000 0.440 17 A N 4.217 127.032 122.820 -0.008 0.000 2.104 17 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 17 A C -0.438 177.156 177.584 0.016 0.000 0.988 17 A CA -0.170 51.867 52.037 0.000 0.000 0.992 17 A CB -0.175 18.706 19.000 -0.200 0.000 1.198 17 A HN 0.931 nan 8.150 nan 0.000 0.345 18 N N 0.648 119.385 118.700 0.063 0.000 2.460 18 N HA -0.070 4.670 4.740 -0.000 0.000 0.301 18 N C -2.061 173.470 175.510 0.036 0.000 1.649 18 N CA 1.262 54.343 53.050 0.052 0.000 3.272 18 N CB -1.135 37.367 38.487 0.027 0.000 1.529 18 N HN 0.500 nan 8.380 nan 0.000 1.134 19 P HA 0.182 nan 4.420 nan 0.000 0.314 19 P C 0.647 177.956 177.300 0.014 0.000 1.376 19 P CA 0.562 63.672 63.100 0.017 0.000 0.821 19 P CB 0.237 31.946 31.700 0.015 0.000 1.691 20 S N -1.327 114.378 115.700 0.009 0.000 3.066 20 S HA 0.159 4.629 4.470 -0.000 0.000 0.235 20 S C -1.278 173.321 174.600 -0.001 0.000 0.995 20 S CA 0.336 58.537 58.200 0.002 0.000 0.835 20 S CB -1.523 61.676 63.200 -0.001 0.000 0.814 20 S HN 0.319 nan 8.310 nan 0.000 0.594 21 P HA -0.010 nan 4.420 nan 0.000 0.211 21 P C -1.557 175.741 177.300 -0.003 0.000 1.179 21 P CA 1.655 64.753 63.100 -0.002 0.000 0.910 21 P CB -1.213 30.487 31.700 0.000 0.000 0.785 22 P HA -0.038 nan 4.420 nan 0.000 0.200 22 P C 0.940 178.240 177.300 0.000 0.000 1.186 22 P CA 0.711 63.815 63.100 0.005 0.000 0.896 22 P CB -0.823 30.890 31.700 0.022 0.000 0.729 23 V N -1.479 118.448 119.914 0.022 0.000 4.057 23 V HA 0.414 4.534 4.120 -0.000 0.000 0.264 23 V C 1.730 177.829 176.094 0.007 0.000 0.923 23 V CA 0.435 62.748 62.300 0.023 0.000 0.799 23 V CB -0.762 31.129 31.823 0.114 0.000 1.166 23 V HN 0.734 nan 8.190 nan 0.000 0.375 24 G N 0.234 109.044 108.800 0.016 0.000 2.720 24 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.293 24 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.293 24 G C -1.930 172.949 174.900 -0.035 0.000 1.256 24 G CA 0.225 45.327 45.100 0.003 0.000 0.974 24 G HN 0.644 nan 8.290 nan 0.000 0.551 25 P HA 0.466 nan 4.420 nan 0.000 0.258 25 P C 0.773 178.041 177.300 -0.053 0.000 1.403 25 P CA 1.627 64.704 63.100 -0.039 0.000 0.826 25 P CB 0.158 31.843 31.700 -0.025 0.000 1.414 26 A N -0.061 122.719 122.820 -0.068 0.000 1.988 26 A HA 0.110 4.430 4.320 -0.000 0.000 0.198 26 A C 1.753 179.261 177.584 -0.126 0.000 1.507 26 A CA 0.164 52.152 52.037 -0.082 0.000 0.901 26 A CB -0.976 17.983 19.000 -0.068 0.000 1.007 26 A HN 0.241 nan 8.150 nan 0.000 0.502 27 L N -1.313 119.808 121.223 -0.169 0.000 2.141 27 L HA 0.205 4.545 4.340 -0.000 0.000 0.209 27 L C 1.568 178.277 176.870 -0.268 0.000 1.094 27 L CA 1.458 56.137 54.840 -0.268 0.000 0.763 27 L CB -0.585 41.221 42.059 -0.422 0.000 0.908 27 L HN 0.219 nan 8.230 nan 0.000 0.437 28 G N -0.115 108.559 108.800 -0.209 0.000 3.471 28 G HA2 0.162 4.122 3.960 -0.000 0.000 0.254 28 G HA3 0.162 4.122 3.960 -0.000 0.000 0.254 28 G C 0.817 175.643 174.900 -0.122 0.000 1.199 28 G CA -0.274 44.717 45.100 -0.181 0.000 1.683 28 G HN 0.508 nan 8.290 nan 0.000 0.625 29 Q N -0.646 119.080 119.800 -0.122 0.000 2.259 29 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 29 Q C 2.222 178.181 176.000 -0.068 0.000 0.938 29 Q CA 0.495 56.248 55.803 -0.083 0.000 0.872 29 Q CB 0.195 28.885 28.738 -0.080 0.000 0.971 29 Q HN 0.377 nan 8.270 nan 0.000 0.494 30 Q N -0.891 118.859 119.800 -0.084 0.000 2.137 30 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 30 Q C 1.199 177.181 176.000 -0.031 0.000 0.960 30 Q CA 1.431 57.204 55.803 -0.052 0.000 0.847 30 Q CB 0.428 29.132 28.738 -0.057 0.000 0.915 30 Q HN 0.434 nan 8.270 nan 0.000 0.448 31 G N -0.253 108.518 108.800 -0.048 0.000 3.136 31 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.221 31 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.221 31 G C -0.299 174.597 174.900 -0.006 0.000 0.961 31 G CA -0.167 44.927 45.100 -0.009 0.000 0.983 31 G HN 0.083 nan 8.290 nan 0.000 0.648 32 V N 1.004 120.844 119.914 -0.123 0.000 2.686 32 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 32 V C 0.805 176.795 176.094 -0.174 0.000 1.055 32 V CA -0.565 61.550 62.300 -0.309 0.000 1.050 32 V CB 1.230 32.655 31.823 -0.664 0.000 0.984 32 V HN 0.358 nan 8.190 nan 0.000 0.482 33 N N 3.049 121.759 118.700 0.015 0.000 2.514 33 N HA 0.258 4.998 4.740 -0.000 0.000 0.277 33 N C -0.007 175.513 175.510 0.017 0.000 1.126 33 N CA -0.631 52.502 53.050 0.140 0.000 0.978 33 N CB 1.171 39.889 38.487 0.385 0.000 1.106 33 N HN 0.518 nan 8.380 nan 0.000 0.461 34 I N 2.455 123.051 120.570 0.044 0.000 3.884 34 I HA 0.105 4.275 4.170 -0.000 0.000 0.330 34 I C 0.636 176.843 176.117 0.149 0.000 1.451 34 I CA 0.413 61.768 61.300 0.090 0.000 1.165 34 I CB -0.698 37.325 38.000 0.038 0.000 1.097 34 I HN 0.548 nan 8.210 nan 0.000 0.404 35 M N 0.424 120.133 119.600 0.181 0.000 2.540 35 M HA 0.235 4.715 4.480 -0.000 0.000 0.404 35 M C 0.563 176.981 176.300 0.197 0.000 1.133 35 M CA 0.459 55.849 55.300 0.150 0.000 0.900 35 M CB 0.335 32.995 32.600 0.099 0.000 1.540 35 M HN 0.062 nan 8.290 nan 0.000 0.539 36 E N -0.653 119.760 120.200 0.354 0.000 2.812 36 E HA 0.154 4.504 4.350 -0.000 0.000 0.211 36 E C -0.205 176.749 176.600 0.590 0.000 0.986 36 E CA 0.129 56.761 56.400 0.388 0.000 1.119 36 E CB 0.463 30.371 29.700 0.347 0.000 1.046 36 E HN 0.444 nan 8.360 nan 0.000 0.474 37 F N -1.545 118.552 119.950 0.245 0.000 3.106 37 F HA 0.125 4.652 4.527 -0.000 0.000 0.390 37 F C 1.106 176.873 175.800 -0.054 0.000 1.093 37 F CA 0.011 58.037 58.000 0.043 0.000 0.996 37 F CB -0.355 38.747 39.000 0.171 0.000 1.408 37 F HN 0.089 nan 8.300 nan 0.000 0.528 38 C N 1.469 120.729 119.300 -0.066 0.000 2.505 38 C HA 0.238 4.698 4.460 -0.000 0.000 0.279 38 C C 1.648 176.545 174.990 -0.155 0.000 1.316 38 C CA 0.664 59.603 59.018 -0.131 0.000 1.720 38 C CB -0.728 27.017 27.740 0.008 0.000 2.050 38 C HN 0.205 nan 8.230 nan 0.000 0.493 39 K N 0.552 120.894 120.400 -0.097 0.000 2.832 39 K HA 0.427 4.747 4.320 -0.000 0.000 0.211 39 K C 0.447 176.985 176.600 -0.103 0.000 1.112 39 K CA 0.542 56.774 56.287 -0.091 0.000 1.108 39 K CB 0.502 32.978 32.500 -0.040 0.000 0.899 39 K HN 0.548 nan 8.250 nan 0.000 0.464 40 A N -0.736 121.966 122.820 -0.197 0.000 2.474 40 A HA 0.166 4.486 4.320 -0.000 0.000 0.221 40 A C 0.644 178.030 177.584 -0.329 0.000 1.298 40 A CA -0.114 51.784 52.037 -0.231 0.000 1.008 40 A CB 0.161 19.009 19.000 -0.254 0.000 1.217 40 A HN 0.189 nan 8.150 nan 0.000 0.553 41 F N 0.670 120.258 119.950 -0.603 0.000 2.654 41 F HA 0.400 4.927 4.527 -0.000 0.000 0.303 41 F C 0.272 175.879 175.800 -0.322 0.000 1.099 41 F CA -0.253 57.431 58.000 -0.528 0.000 1.270 41 F CB 0.497 39.005 39.000 -0.821 0.000 1.024 41 F HN 0.110 nan 8.300 nan 0.000 0.548 42 N N 0.333 118.848 118.700 -0.308 0.000 2.282 42 N HA 0.328 5.068 4.740 -0.000 0.000 0.240 42 N C 0.809 176.198 175.510 -0.202 0.000 1.182 42 N CA 0.629 53.513 53.050 -0.277 0.000 0.874 42 N CB 0.869 39.242 38.487 -0.190 0.000 1.126 42 N HN 0.219 nan 8.380 nan 0.000 0.516 43 A N -0.871 121.835 122.820 -0.190 0.000 2.551 43 A HA 0.264 4.584 4.320 -0.000 0.000 0.252 43 A C 1.655 179.177 177.584 -0.103 0.000 1.199 43 A CA -0.031 51.938 52.037 -0.114 0.000 0.972 43 A CB 0.588 19.551 19.000 -0.062 0.000 1.153 43 A HN -0.032 nan 8.150 nan 0.000 0.559 44 K N -0.141 120.152 120.400 -0.179 0.000 2.287 44 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 44 K C 0.602 177.088 176.600 -0.189 0.000 1.061 44 K CA 1.450 57.657 56.287 -0.134 0.000 0.976 44 K CB 0.411 32.868 32.500 -0.072 0.000 0.898 44 K HN 0.452 nan 8.250 nan 0.000 0.492 45 T N -0.765 113.590 114.554 -0.332 0.000 3.327 45 T HA 0.262 4.612 4.350 -0.000 0.000 0.244 45 T C -0.253 174.328 174.700 -0.198 0.000 1.074 45 T CA -0.501 61.441 62.100 -0.262 0.000 1.156 45 T CB 0.343 69.000 68.868 -0.351 0.000 1.087 45 T HN -0.156 nan 8.240 nan 0.000 0.575 46 D N 0.265 120.578 120.400 -0.146 0.000 2.504 46 D HA 0.166 4.806 4.640 -0.000 0.000 0.276 46 D C 2.011 178.269 176.300 -0.071 0.000 1.073 46 D CA 0.248 54.185 54.000 -0.105 0.000 0.905 46 D CB 0.343 41.083 40.800 -0.101 0.000 1.350 46 D HN 0.364 nan 8.370 nan 0.000 0.496 47 S N 0.761 116.423 115.700 -0.062 0.000 2.338 47 S HA 0.039 4.509 4.470 -0.000 0.000 0.218 47 S C 1.172 175.750 174.600 -0.037 0.000 1.032 47 S CA 0.416 58.592 58.200 -0.040 0.000 0.999 47 S CB -0.030 63.153 63.200 -0.029 0.000 0.905 47 S HN 0.187 nan 8.310 nan 0.000 0.439 48 I N 2.863 123.407 120.570 -0.042 0.000 2.813 48 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 48 I C 0.652 176.740 176.117 -0.049 0.000 1.196 48 I CA -0.345 60.932 61.300 -0.038 0.000 1.421 48 I CB 0.218 38.195 38.000 -0.038 0.000 1.365 48 I HN 0.219 nan 8.210 nan 0.000 0.591 49 E N 5.350 125.529 120.200 -0.036 0.000 2.598 49 E HA -0.107 4.243 4.350 -0.000 0.000 0.273 49 E C -0.590 175.979 176.600 -0.053 0.000 1.029 49 E CA 0.611 56.989 56.400 -0.037 0.000 0.985 49 E CB 0.061 29.747 29.700 -0.024 0.000 0.988 49 E HN 0.455 nan 8.360 nan 0.000 0.460 50 K N 0.409 120.779 120.400 -0.050 0.000 2.404 50 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 50 K C 0.166 176.738 176.600 -0.048 0.000 1.026 50 K CA -0.213 56.037 56.287 -0.061 0.000 0.951 50 K CB 1.208 33.672 32.500 -0.060 0.000 1.203 50 K HN 0.743 nan 8.250 nan 0.000 0.446 51 G N 2.634 111.405 108.800 -0.048 0.000 2.618 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.180 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.180 51 G C -0.808 174.080 174.900 -0.019 0.000 1.092 51 G CA -0.769 44.313 45.100 -0.031 0.000 0.856 51 G HN 0.446 nan 8.290 nan 0.000 0.496 52 L N 0.126 121.338 121.223 -0.018 0.000 2.309 52 L HA 0.733 5.073 4.340 -0.000 0.000 0.261 52 L C -1.736 175.141 176.870 0.011 0.000 1.021 52 L CA -2.564 52.273 54.840 -0.004 0.000 0.823 52 L CB 2.559 44.614 42.059 -0.007 0.000 1.366 52 L HN -0.026 nan 8.230 nan 0.000 0.423 53 P HA 0.044 nan 4.420 nan 0.000 0.252 53 P C -0.696 176.637 177.300 0.056 0.000 1.694 53 P CA 0.220 63.342 63.100 0.036 0.000 1.163 53 P CB -0.397 31.321 31.700 0.030 0.000 1.934 54 I N 6.079 126.695 120.570 0.077 0.000 2.282 54 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 54 I C -1.841 174.398 176.117 0.204 0.000 1.090 54 I CA -2.526 58.850 61.300 0.127 0.000 1.231 54 I CB 1.357 39.413 38.000 0.095 0.000 1.434 54 I HN 0.044 nan 8.210 nan 0.000 0.487 55 P HA 0.230 nan 4.420 nan 0.000 0.274 55 P C -0.461 176.937 177.300 0.162 0.000 1.231 55 P CA 0.018 63.197 63.100 0.132 0.000 0.790 55 P CB 2.592 34.344 31.700 0.087 0.000 0.951 56 V N 2.180 122.138 119.914 0.073 0.000 3.103 56 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 56 V C -1.282 174.799 176.094 -0.022 0.000 1.322 56 V CA -0.943 61.354 62.300 -0.005 0.000 1.063 56 V CB 2.584 34.193 31.823 -0.357 0.000 1.090 56 V HN 0.271 nan 8.190 nan 0.000 0.462 57 V N 2.424 122.332 119.914 -0.009 0.000 2.733 57 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 57 V C -0.975 175.118 176.094 -0.002 0.000 1.084 57 V CA -0.224 62.086 62.300 0.017 0.000 0.905 57 V CB 1.825 33.738 31.823 0.150 0.000 1.010 57 V HN 0.647 nan 8.190 nan 0.000 0.424 58 I N 3.242 123.757 120.570 -0.092 0.000 2.698 58 I HA 0.247 4.417 4.170 -0.000 0.000 0.276 58 I C 0.063 176.138 176.117 -0.071 0.000 1.166 58 I CA 0.024 61.227 61.300 -0.160 0.000 1.101 58 I CB 1.652 39.384 38.000 -0.447 0.000 1.305 58 I HN 0.589 nan 8.210 nan 0.000 0.526 59 T N 5.087 119.678 114.554 0.061 0.000 2.811 59 T HA 0.441 4.791 4.350 -0.000 0.000 0.309 59 T C -0.305 174.355 174.700 -0.066 0.000 1.005 59 T CA -0.258 61.902 62.100 0.100 0.000 0.955 59 T CB 0.303 69.284 68.868 0.187 0.000 0.970 59 T HN 0.130 nan 8.240 nan 0.000 0.496 60 V N 7.723 127.599 119.914 -0.064 0.000 2.465 60 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 60 V C -0.024 176.032 176.094 -0.063 0.000 1.045 60 V CA -0.665 61.566 62.300 -0.114 0.000 0.938 60 V CB 0.322 32.129 31.823 -0.026 0.000 0.986 60 V HN 0.783 nan 8.190 nan 0.000 0.467 61 Y N 3.059 123.399 120.300 0.066 0.000 2.546 61 Y HA 0.276 4.826 4.550 -0.000 0.000 0.455 61 Y C 1.628 177.547 175.900 0.032 0.000 1.363 61 Y CA 0.044 58.164 58.100 0.033 0.000 2.050 61 Y CB -0.267 38.201 38.460 0.014 0.000 1.778 61 Y HN 0.552 nan 8.280 nan 0.000 0.675 62 A N -0.499 122.458 122.820 0.228 0.000 2.337 62 A HA 0.119 4.439 4.320 -0.000 0.000 0.227 62 A C 0.746 178.406 177.584 0.127 0.000 1.259 62 A CA 0.320 52.433 52.037 0.126 0.000 0.870 62 A CB -0.623 18.424 19.000 0.077 0.000 0.927 62 A HN 0.627 nan 8.150 nan 0.000 0.497 63 D N -0.309 120.213 120.400 0.204 0.000 2.369 63 D HA 0.164 4.804 4.640 -0.000 0.000 0.211 63 D C 0.919 177.310 176.300 0.151 0.000 1.077 63 D CA 0.110 54.216 54.000 0.178 0.000 0.842 63 D CB 0.196 41.145 40.800 0.248 0.000 0.947 63 D HN 0.437 nan 8.370 nan 0.000 0.509 64 R N -1.235 119.349 120.500 0.139 0.000 3.590 64 R HA -0.146 4.194 4.340 -0.000 0.000 0.463 64 R C 0.758 177.164 176.300 0.176 0.000 0.657 64 R CA 1.156 57.330 56.100 0.124 0.000 1.512 64 R CB -1.966 28.398 30.300 0.108 0.000 2.154 64 R HN 0.047 nan 8.270 nan 0.000 0.409 65 S N -0.175 115.580 115.700 0.092 0.000 2.669 65 S HA 0.744 5.214 4.470 -0.000 0.000 0.270 65 S C -0.301 174.129 174.600 -0.282 0.000 1.225 65 S CA -0.420 57.727 58.200 -0.089 0.000 0.991 65 S CB 0.558 63.690 63.200 -0.115 0.000 0.987 65 S HN 0.243 nan 8.310 nan 0.000 0.552 66 F N -0.893 118.848 119.950 -0.347 0.000 2.715 66 F HA 0.742 5.269 4.527 -0.000 0.000 0.318 66 F C -0.025 175.502 175.800 -0.455 0.000 1.141 66 F CA -0.945 56.795 58.000 -0.433 0.000 0.950 66 F CB 0.883 39.749 39.000 -0.223 0.000 1.374 66 F HN 0.579 nan 8.300 nan 0.000 0.477 67 T N -1.472 112.934 114.554 -0.247 0.000 2.841 67 T HA 0.860 5.210 4.350 -0.000 0.000 0.276 67 T C -1.282 173.155 174.700 -0.438 0.000 1.003 67 T CA -0.797 60.968 62.100 -0.559 0.000 0.995 67 T CB 1.874 70.580 68.868 -0.270 0.000 1.260 67 T HN 0.974 nan 8.240 nan 0.000 0.581 68 F N 0.013 120.058 119.950 0.158 0.000 3.395 68 F HA 0.463 4.990 4.527 -0.000 0.000 0.382 68 F C -0.676 175.211 175.800 0.145 0.000 1.264 68 F CA -1.535 56.552 58.000 0.146 0.000 1.277 68 F CB 0.404 39.553 39.000 0.248 0.000 1.780 68 F HN 0.502 nan 8.300 nan 0.000 0.691 69 V N -0.355 119.695 119.914 0.227 0.000 2.334 69 V HA 0.562 4.682 4.120 -0.000 0.000 0.267 69 V C 0.086 176.316 176.094 0.226 0.000 1.040 69 V CA -0.168 62.254 62.300 0.202 0.000 0.866 69 V CB 0.807 32.707 31.823 0.129 0.000 1.019 69 V HN 0.790 nan 8.190 nan 0.000 0.468 70 T N 5.526 120.265 114.554 0.308 0.000 2.749 70 T HA 0.510 4.860 4.350 -0.000 0.000 0.295 70 T C 0.133 174.956 174.700 0.205 0.000 0.936 70 T CA -0.186 62.119 62.100 0.341 0.000 1.060 70 T CB 0.465 69.653 68.868 0.533 0.000 0.904 70 T HN 0.959 nan 8.240 nan 0.000 0.500 71 K N 2.560 123.060 120.400 0.167 0.000 1.950 71 K HA 0.763 5.083 4.320 -0.000 0.000 0.259 71 K C 0.670 177.327 176.600 0.095 0.000 1.013 71 K CA -0.929 55.425 56.287 0.113 0.000 1.147 71 K CB 0.636 33.194 32.500 0.096 0.000 2.115 71 K HN 0.493 nan 8.250 nan 0.000 0.877 72 T N -1.411 113.187 114.554 0.072 0.000 3.750 72 T HA 0.122 4.472 4.350 -0.000 0.000 0.210 72 T C -2.606 172.121 174.700 0.045 0.000 0.699 72 T CA -0.236 61.899 62.100 0.058 0.000 1.027 72 T CB -0.693 68.204 68.868 0.048 0.000 0.856 72 T HN 0.298 nan 8.240 nan 0.000 0.334 73 P HA 0.488 nan 4.420 nan 0.000 0.238 73 P C -2.447 174.867 177.300 0.023 0.000 1.758 73 P CA -1.111 62.004 63.100 0.025 0.000 1.142 73 P CB 1.351 33.063 31.700 0.021 0.000 1.722 74 P HA 0.269 nan 4.420 nan 0.000 0.328 74 P C -0.247 177.063 177.300 0.018 0.000 1.399 74 P CA -0.259 62.854 63.100 0.022 0.000 0.872 74 P CB 0.497 32.212 31.700 0.024 0.000 2.162 75 A N -1.680 121.150 122.820 0.017 0.000 2.911 75 A HA 0.680 5.000 4.320 -0.000 0.000 0.304 75 A C 0.533 178.125 177.584 0.014 0.000 1.144 75 A CA 0.452 52.497 52.037 0.014 0.000 0.988 75 A CB -1.112 17.896 19.000 0.013 0.000 1.141 75 A HN 0.377 nan 8.150 nan 0.000 0.552 76 A N -0.997 121.833 122.820 0.016 0.000 1.742 76 A HA 0.405 4.725 4.320 -0.000 0.000 0.167 76 A C 1.112 178.706 177.584 0.016 0.000 1.913 76 A CA 0.935 52.982 52.037 0.016 0.000 1.331 76 A CB -0.350 18.661 19.000 0.018 0.000 0.968 76 A HN 0.467 nan 8.150 nan 0.000 0.739 77 V N 1.413 121.339 119.914 0.019 0.000 3.510 77 V HA 0.034 4.154 4.120 -0.000 0.000 0.270 77 V C 2.081 178.185 176.094 0.017 0.000 1.201 77 V CA 1.040 63.351 62.300 0.019 0.000 1.166 77 V CB -0.342 31.495 31.823 0.023 0.000 0.825 77 V HN 0.516 nan 8.190 nan 0.000 0.484 78 L N -0.616 120.617 121.223 0.016 0.000 2.240 78 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 78 L C 1.991 178.868 176.870 0.011 0.000 1.106 78 L CA 1.142 55.990 54.840 0.014 0.000 0.793 78 L CB 0.152 42.220 42.059 0.015 0.000 0.927 78 L HN 0.318 nan 8.230 nan 0.000 0.446 79 L N -1.013 120.217 121.223 0.011 0.000 2.509 79 L HA -0.077 4.263 4.340 -0.000 0.000 0.222 79 L C 2.203 179.079 176.870 0.009 0.000 1.123 79 L CA 0.420 55.266 54.840 0.010 0.000 0.856 79 L CB -0.189 41.876 42.059 0.010 0.000 0.985 79 L HN 0.130 nan 8.230 nan 0.000 0.456 80 K N 0.338 120.744 120.400 0.010 0.000 2.137 80 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 80 K C 1.940 178.545 176.600 0.008 0.000 1.052 80 K CA 0.828 57.121 56.287 0.010 0.000 0.961 80 K CB 0.207 32.714 32.500 0.012 0.000 0.741 80 K HN 0.188 nan 8.250 nan 0.000 0.452 81 K N 0.257 120.662 120.400 0.009 0.000 2.167 81 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 81 K C 1.034 177.638 176.600 0.006 0.000 1.052 81 K CA 0.685 56.977 56.287 0.007 0.000 0.956 81 K CB 0.310 32.815 32.500 0.008 0.000 0.735 81 K HN -0.023 nan 8.250 nan 0.000 0.451 82 A N 0.522 123.346 122.820 0.007 0.000 3.117 82 A HA 0.509 4.829 4.320 -0.000 0.000 0.255 82 A C 0.672 178.259 177.584 0.005 0.000 1.583 82 A CA 0.487 52.528 52.037 0.006 0.000 1.234 82 A CB -0.422 18.582 19.000 0.006 0.000 1.076 82 A HN 0.272 nan 8.150 nan 0.000 0.653 83 A N -1.941 120.881 122.820 0.005 0.000 1.902 83 A HA 0.442 4.762 4.320 -0.000 0.000 0.171 83 A C 1.517 179.103 177.584 0.003 0.000 2.094 83 A CA 1.007 53.046 52.037 0.004 0.000 1.626 83 A CB -0.758 18.245 19.000 0.004 0.000 1.568 83 A HN 2.089 nan 8.150 nan 0.000 0.280 84 G N 0.140 108.942 108.800 0.004 0.000 2.253 84 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 84 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 84 G C 0.385 175.287 174.900 0.004 0.000 0.997 84 G CA 0.184 45.286 45.100 0.003 0.000 0.640 84 G HN 1.818 nan 8.290 nan 0.000 0.496 85 I N -0.284 120.288 120.570 0.004 0.000 2.683 85 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 85 I C 1.089 177.210 176.117 0.006 0.000 1.175 85 I CA 0.126 61.428 61.300 0.005 0.000 1.429 85 I CB 0.613 38.616 38.000 0.005 0.000 1.371 85 I HN 0.021 nan 8.210 nan 0.000 0.569 86 K N 3.946 124.350 120.400 0.005 0.000 2.444 86 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 86 K C 0.231 176.835 176.600 0.007 0.000 1.024 86 K CA 0.107 56.398 56.287 0.007 0.000 1.077 86 K CB 0.114 32.617 32.500 0.006 0.000 0.833 86 K HN 0.759 nan 8.250 nan 0.000 0.517 87 S N -1.188 114.516 115.700 0.007 0.000 2.622 87 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 87 S C -0.151 174.452 174.600 0.006 0.000 1.112 87 S CA -0.581 57.623 58.200 0.007 0.000 0.837 87 S CB 0.746 63.949 63.200 0.006 0.000 1.082 87 S HN 0.278 nan 8.310 nan 0.000 0.456 88 G N 1.903 110.707 108.800 0.006 0.000 2.379 88 G HA2 0.258 4.218 3.960 -0.000 0.000 0.287 88 G HA3 0.258 4.218 3.960 -0.000 0.000 0.287 88 G C 1.393 176.296 174.900 0.004 0.000 1.422 88 G CA 0.569 45.672 45.100 0.005 0.000 1.081 88 G HN 1.347 nan 8.290 nan 0.000 0.569 89 S N -1.665 114.038 115.700 0.004 0.000 2.311 89 S HA 0.381 4.851 4.470 -0.000 0.000 0.209 89 S C 1.716 176.318 174.600 0.003 0.000 1.029 89 S CA 1.688 59.890 58.200 0.003 0.000 0.968 89 S CB -0.355 62.847 63.200 0.003 0.000 0.946 89 S HN 2.071 nan 8.310 nan 0.000 0.450 90 G N 0.744 109.546 108.800 0.003 0.000 4.386 90 G HA2 0.029 3.989 3.960 -0.000 0.000 0.185 90 G HA3 0.029 3.989 3.960 -0.000 0.000 0.185 90 G C -0.824 174.078 174.900 0.002 0.000 1.725 90 G CA -0.516 44.585 45.100 0.003 0.000 0.941 90 G HN 0.410 nan 8.290 nan 0.000 0.315 91 K N 2.675 123.076 120.400 0.002 0.000 2.354 91 K HA 0.553 4.873 4.320 -0.000 0.000 0.257 91 K C -2.681 173.920 176.600 0.002 0.000 1.062 91 K CA -1.987 54.301 56.287 0.002 0.000 0.971 91 K CB 1.768 34.269 32.500 0.002 0.000 1.305 91 K HN 0.073 nan 8.250 nan 0.000 0.449 92 P HA -0.177 nan 4.420 nan 0.000 0.249 92 P C -0.801 176.500 177.300 0.003 0.000 1.140 92 P CA 0.832 63.933 63.100 0.003 0.000 0.803 92 P CB -0.089 31.612 31.700 0.003 0.000 0.745 93 N N 1.677 120.378 118.700 0.003 0.000 2.815 93 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 93 N C 0.491 176.003 175.510 0.002 0.000 1.114 93 N CA 0.504 53.556 53.050 0.002 0.000 0.717 93 N CB -0.683 37.805 38.487 0.002 0.000 1.074 93 N HN 0.495 nan 8.380 nan 0.000 0.555 94 K N 0.181 120.582 120.400 0.002 0.000 2.617 94 K HA 0.115 4.435 4.320 -0.000 0.000 0.184 94 K C -1.577 175.024 176.600 0.002 0.000 1.295 94 K CA -0.129 56.160 56.287 0.002 0.000 1.112 94 K CB 0.645 33.146 32.500 0.002 0.000 1.069 94 K HN 0.151 nan 8.250 nan 0.000 0.570 95 D N 1.342 121.743 120.400 0.002 0.000 2.927 95 D HA 0.213 4.853 4.640 -0.000 0.000 0.219 95 D C -1.891 174.410 176.300 0.002 0.000 1.248 95 D CA -0.314 53.687 54.000 0.002 0.000 0.861 95 D CB 1.609 42.410 40.800 0.002 0.000 1.677 95 D HN 0.167 nan 8.370 nan 0.000 0.511 96 K N 1.220 121.621 120.400 0.002 0.000 2.427 96 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 96 K C -0.556 176.046 176.600 0.002 0.000 0.931 96 K CA -0.825 55.464 56.287 0.002 0.000 0.793 96 K CB 2.041 34.542 32.500 0.002 0.000 1.211 96 K HN 0.137 nan 8.250 nan 0.000 0.426 97 V N -1.239 118.677 119.914 0.002 0.000 3.392 97 V HA 0.515 4.635 4.120 -0.000 0.000 0.294 97 V C 0.247 176.342 176.094 0.002 0.000 1.561 97 V CA 0.579 62.880 62.300 0.002 0.000 1.056 97 V CB 0.189 32.014 31.823 0.003 0.000 0.882 97 V HN 0.870 nan 8.190 nan 0.000 0.440 98 G N 0.538 109.339 108.800 0.003 0.000 2.753 98 G HA2 0.648 4.608 3.960 -0.000 0.000 0.303 98 G HA3 0.648 4.608 3.960 -0.000 0.000 0.303 98 G C -1.528 173.374 174.900 0.003 0.000 1.242 98 G CA -0.074 45.028 45.100 0.003 0.000 0.810 98 G HN 0.598 nan 8.290 nan 0.000 0.515 99 K N 0.491 120.893 120.400 0.003 0.000 2.536 99 K HA 0.141 4.461 4.320 -0.000 0.000 0.335 99 K C -1.386 175.216 176.600 0.003 0.000 1.390 99 K CA -0.370 55.919 56.287 0.003 0.000 1.083 99 K CB -0.277 32.224 32.500 0.002 0.000 1.416 99 K HN 0.538 nan 8.250 nan 0.000 0.509 100 I N 3.439 124.011 120.570 0.004 0.000 2.260 100 I HA 0.002 4.172 4.170 -0.000 0.000 0.297 100 I C 1.442 177.562 176.117 0.004 0.000 1.143 100 I CA -0.279 61.024 61.300 0.004 0.000 1.271 100 I CB 0.250 38.253 38.000 0.005 0.000 1.461 100 I HN 0.722 nan 8.210 nan 0.000 0.530 101 S N 6.873 122.575 115.700 0.003 0.000 2.110 101 S HA 0.178 4.648 4.470 -0.000 0.000 0.152 101 S C 1.262 175.864 174.600 0.003 0.000 1.404 101 S CA 0.229 58.430 58.200 0.003 0.000 2.390 101 S CB 0.330 63.532 63.200 0.003 0.000 0.276 101 S HN 0.610 nan 8.310 nan 0.000 0.349 102 R N -0.105 120.397 120.500 0.003 0.000 2.541 102 R HA 0.439 4.779 4.340 -0.000 0.000 0.332 102 R C 1.065 177.367 176.300 0.003 0.000 0.951 102 R CA 0.603 56.705 56.100 0.003 0.000 1.136 102 R CB 0.683 30.985 30.300 0.003 0.000 1.449 102 R HN 0.633 nan 8.270 nan 0.000 0.531 103 A N 0.795 123.617 122.820 0.003 0.000 2.288 103 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 103 A C 0.961 178.547 177.584 0.004 0.000 1.199 103 A CA 0.094 52.133 52.037 0.003 0.000 0.891 103 A CB 0.322 19.323 19.000 0.003 0.000 0.923 103 A HN 0.206 nan 8.150 nan 0.000 0.500 104 Q N -0.577 119.225 119.800 0.004 0.000 2.182 104 Q HA 0.621 4.961 4.340 -0.000 0.000 0.305 104 Q C 0.120 176.122 176.000 0.005 0.000 0.880 104 Q CA -0.056 55.749 55.803 0.004 0.000 1.131 104 Q CB 0.275 29.015 28.738 0.004 0.000 1.237 104 Q HN 0.417 nan 8.270 nan 0.000 0.447 105 L N -0.883 120.343 121.223 0.005 0.000 2.966 105 L HA 0.137 4.477 4.340 -0.000 0.000 0.262 105 L C 1.514 178.387 176.870 0.005 0.000 1.068 105 L CA 0.198 55.041 54.840 0.005 0.000 1.004 105 L CB 0.699 42.761 42.059 0.005 0.000 1.629 105 L HN 0.261 nan 8.230 nan 0.000 0.542 106 Q N 0.465 120.268 119.800 0.005 0.000 2.365 106 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 106 Q C 0.518 176.521 176.000 0.005 0.000 0.929 106 Q CA 0.465 56.270 55.803 0.005 0.000 0.948 106 Q CB 0.614 29.355 28.738 0.004 0.000 1.043 106 Q HN 0.476 nan 8.270 nan 0.000 0.505 107 E N -0.480 119.723 120.200 0.005 0.000 2.562 107 E HA 0.148 4.498 4.350 -0.000 0.000 0.214 107 E C 1.193 177.797 176.600 0.006 0.000 0.979 107 E CA -0.008 56.396 56.400 0.005 0.000 1.002 107 E CB 0.775 30.478 29.700 0.005 0.000 1.048 107 E HN 0.258 nan 8.360 nan 0.000 0.488 108 I N 0.103 120.677 120.570 0.007 0.000 3.790 108 I HA 0.106 4.276 4.170 -0.000 0.000 0.305 108 I C 1.813 177.935 176.117 0.008 0.000 1.253 108 I CA 0.263 61.568 61.300 0.008 0.000 1.355 108 I CB 0.541 38.546 38.000 0.008 0.000 1.137 108 I HN -0.039 nan 8.210 nan 0.000 0.435 109 A N -0.016 122.808 122.820 0.007 0.000 2.345 109 A HA 0.029 4.349 4.320 -0.000 0.000 0.225 109 A C 1.824 179.412 177.584 0.007 0.000 1.243 109 A CA 0.350 52.391 52.037 0.007 0.000 0.875 109 A CB -0.028 18.976 19.000 0.006 0.000 0.929 109 A HN 0.360 nan 8.150 nan 0.000 0.502 110 Q N -1.262 118.542 119.800 0.007 0.000 2.481 110 Q HA 0.018 4.358 4.340 -0.000 0.000 0.219 110 Q C 1.760 177.765 176.000 0.008 0.000 0.920 110 Q CA 1.849 57.656 55.803 0.007 0.000 0.915 110 Q CB -0.167 28.574 28.738 0.006 0.000 1.057 110 Q HN 0.364 nan 8.270 nan 0.000 0.581 111 T N 1.402 115.961 114.554 0.008 0.000 2.684 111 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 111 T C 0.567 175.273 174.700 0.011 0.000 1.036 111 T CA 1.347 63.453 62.100 0.010 0.000 1.148 111 T CB -0.046 68.828 68.868 0.010 0.000 0.863 111 T HN 0.080 nan 8.240 nan 0.000 0.436 112 K N 1.681 122.087 120.400 0.010 0.000 3.141 112 K HA 0.474 4.794 4.320 -0.000 0.000 0.248 112 K C 0.444 177.050 176.600 0.009 0.000 1.282 112 K CA -0.171 56.123 56.287 0.011 0.000 1.251 112 K CB 0.237 32.744 32.500 0.011 0.000 1.533 112 K HN 0.255 nan 8.250 nan 0.000 0.409 113 A N 0.091 122.917 122.820 0.009 0.000 2.415 113 A HA 0.415 4.735 4.320 -0.000 0.000 0.248 113 A C 1.289 178.877 177.584 0.007 0.000 1.299 113 A CA 0.629 52.670 52.037 0.008 0.000 0.899 113 A CB 0.133 19.137 19.000 0.007 0.000 0.997 113 A HN 0.367 nan 8.150 nan 0.000 0.506 114 A N -1.272 121.554 122.820 0.008 0.000 1.827 114 A HA 0.189 4.509 4.320 -0.000 0.000 0.196 114 A C 1.278 178.867 177.584 0.009 0.000 1.833 114 A CA 0.709 52.751 52.037 0.008 0.000 1.363 114 A CB -0.017 18.988 19.000 0.008 0.000 1.439 114 A HN 0.196 nan 8.150 nan 0.000 0.391 115 D N 0.650 121.056 120.400 0.010 0.000 2.144 115 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 115 D C 1.134 177.441 176.300 0.011 0.000 0.984 115 D CA 1.052 55.059 54.000 0.011 0.000 0.834 115 D CB -0.148 40.660 40.800 0.014 0.000 0.955 115 D HN 0.484 nan 8.370 nan 0.000 0.465 116 M N -0.674 118.932 119.600 0.010 0.000 2.055 116 M HA 0.042 4.522 4.480 -0.000 0.000 0.279 116 M C 1.746 178.051 176.300 0.008 0.000 1.236 116 M CA 0.157 55.462 55.300 0.009 0.000 1.074 116 M CB 0.660 33.265 32.600 0.009 0.000 1.394 116 M HN -0.254 nan 8.290 nan 0.000 0.492 117 T N -0.521 114.037 114.554 0.007 0.000 3.037 117 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 117 T C 0.819 175.522 174.700 0.006 0.000 1.079 117 T CA 0.308 62.411 62.100 0.006 0.000 1.067 117 T CB -0.348 68.524 68.868 0.006 0.000 0.948 117 T HN 0.805 nan 8.240 nan 0.000 0.496 118 G N 0.677 109.480 108.800 0.006 0.000 2.497 118 G HA2 0.307 4.267 3.960 -0.000 0.000 0.228 118 G HA3 0.307 4.267 3.960 -0.000 0.000 0.228 118 G C 1.013 175.916 174.900 0.005 0.000 1.190 118 G CA 0.173 45.276 45.100 0.005 0.000 0.857 118 G HN 0.505 nan 8.290 nan 0.000 0.526 119 A N 2.156 124.978 122.820 0.004 0.000 1.878 119 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 119 A C 1.230 178.816 177.584 0.004 0.000 1.310 119 A CA 1.436 53.475 52.037 0.004 0.000 0.612 119 A CB -0.298 18.704 19.000 0.004 0.000 0.989 119 A HN 0.748 nan 8.150 nan 0.000 0.472 120 D N -0.004 120.398 120.400 0.004 0.000 2.332 120 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 120 D C 0.842 177.144 176.300 0.004 0.000 1.050 120 D CA -0.608 53.394 54.000 0.004 0.000 0.970 120 D CB 0.587 41.389 40.800 0.003 0.000 1.141 120 D HN 0.351 nan 8.370 nan 0.000 0.485 121 I N -2.635 117.937 120.570 0.004 0.000 3.620 121 I HA 0.119 4.289 4.170 -0.000 0.000 0.305 121 I C -0.306 175.813 176.117 0.004 0.000 1.243 121 I CA 0.339 61.642 61.300 0.004 0.000 1.196 121 I CB -1.189 36.814 38.000 0.004 0.000 1.004 121 I HN 0.208 nan 8.210 nan 0.000 0.487 122 E N 0.513 120.715 120.200 0.004 0.000 2.676 122 E HA 0.425 4.775 4.350 -0.000 0.000 0.222 122 E C 1.493 178.095 176.600 0.004 0.000 0.968 122 E CA 0.503 56.905 56.400 0.004 0.000 1.090 122 E CB 1.057 30.759 29.700 0.003 0.000 1.066 122 E HN 0.541 nan 8.360 nan 0.000 0.496 123 A N 0.795 123.617 122.820 0.004 0.000 1.969 123 A HA 0.097 4.417 4.320 -0.000 0.000 0.205 123 A C 1.946 179.533 177.584 0.005 0.000 1.364 123 A CA 0.344 52.384 52.037 0.004 0.000 0.756 123 A CB -0.303 18.700 19.000 0.004 0.000 0.988 123 A HN 0.242 nan 8.150 nan 0.000 0.490 124 M N -1.075 118.527 119.600 0.005 0.000 2.549 124 M HA 0.001 4.481 4.480 -0.000 0.000 0.260 124 M C 1.461 177.765 176.300 0.006 0.000 1.076 124 M CA 1.794 57.098 55.300 0.006 0.000 1.090 124 M CB -1.021 31.582 32.600 0.006 0.000 1.418 124 M HN 0.144 nan 8.290 nan 0.000 0.486 125 T N 0.683 115.240 114.554 0.005 0.000 2.896 125 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 125 T C 1.986 176.689 174.700 0.005 0.000 1.050 125 T CA 0.920 63.023 62.100 0.005 0.000 1.140 125 T CB -0.190 68.681 68.868 0.005 0.000 0.877 125 T HN 0.371 nan 8.240 nan 0.000 0.457 126 R N 1.089 121.592 120.500 0.005 0.000 2.275 126 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 126 R C 1.933 178.236 176.300 0.005 0.000 0.989 126 R CA 0.399 56.502 56.100 0.005 0.000 1.016 126 R CB -0.291 30.012 30.300 0.004 0.000 0.918 126 R HN 0.262 nan 8.270 nan 0.000 0.473 127 S N 0.347 116.050 115.700 0.005 0.000 2.515 127 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 127 S C 1.455 176.058 174.600 0.007 0.000 0.987 127 S CA 0.594 58.798 58.200 0.006 0.000 0.936 127 S CB 0.115 63.318 63.200 0.007 0.000 0.766 127 S HN 0.341 nan 8.310 nan 0.000 0.528 128 I N -0.020 120.553 120.570 0.006 0.000 4.050 128 I HA 0.236 4.406 4.170 -0.000 0.000 0.327 128 I C 1.141 177.262 176.117 0.006 0.000 1.473 128 I CA 0.177 61.480 61.300 0.006 0.000 1.124 128 I CB 0.301 38.305 38.000 0.007 0.000 1.129 128 I HN 0.129 nan 8.210 nan 0.000 0.428 129 E N 1.323 121.526 120.200 0.005 0.000 2.290 129 E HA 0.096 4.446 4.350 -0.000 0.000 0.197 129 E C 2.209 178.812 176.600 0.005 0.000 0.948 129 E CA 0.591 56.993 56.400 0.005 0.000 0.895 129 E CB 0.221 29.923 29.700 0.004 0.000 0.865 129 E HN 0.447 nan 8.360 nan 0.000 0.486 130 G N 1.263 110.066 108.800 0.005 0.000 2.464 130 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 130 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 130 G C 1.662 176.565 174.900 0.005 0.000 1.138 130 G CA 1.213 46.316 45.100 0.005 0.000 0.793 130 G HN 0.300 nan 8.290 nan 0.000 0.539 131 T N -2.101 112.457 114.554 0.006 0.000 3.188 131 T HA 0.537 4.887 4.350 -0.000 0.000 0.250 131 T C 1.155 175.858 174.700 0.006 0.000 1.077 131 T CA 0.527 62.631 62.100 0.006 0.000 0.967 131 T CB 0.631 69.504 68.868 0.007 0.000 1.006 131 T HN 0.251 nan 8.240 nan 0.000 0.552 132 A N 1.098 123.921 122.820 0.005 0.000 3.213 132 A HA 0.617 4.937 4.320 -0.000 0.000 0.308 132 A C 1.317 178.904 177.584 0.004 0.000 1.177 132 A CA -0.797 51.243 52.037 0.005 0.000 1.010 132 A CB -0.114 18.889 19.000 0.005 0.000 1.092 132 A HN 0.459 nan 8.150 nan 0.000 0.583 133 R N -1.631 118.872 120.500 0.004 0.000 2.769 133 R HA 0.114 4.454 4.340 -0.000 0.000 0.191 133 R C 1.549 177.852 176.300 0.004 0.000 0.881 133 R CA 0.759 56.861 56.100 0.004 0.000 1.133 133 R CB 0.002 30.304 30.300 0.004 0.000 1.607 133 R HN 0.359 nan 8.270 nan 0.000 0.613 134 S N 1.208 116.911 115.700 0.004 0.000 2.377 134 S HA 0.057 4.527 4.470 -0.000 0.000 0.223 134 S C 1.726 176.329 174.600 0.005 0.000 1.030 134 S CA 1.026 59.228 58.200 0.004 0.000 0.970 134 S CB 0.078 63.281 63.200 0.005 0.000 0.830 134 S HN 0.167 nan 8.310 nan 0.000 0.473 135 M N 0.982 120.585 119.600 0.005 0.000 2.686 135 M HA 0.093 4.573 4.480 -0.000 0.000 0.246 135 M C 1.038 177.340 176.300 0.005 0.000 1.096 135 M CA 0.362 55.665 55.300 0.005 0.000 1.076 135 M CB -0.381 32.222 32.600 0.006 0.000 1.504 135 M HN 0.395 nan 8.290 nan 0.000 0.524 136 G N 2.483 111.286 108.800 0.004 0.000 2.374 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.289 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.289 136 G C -0.622 174.280 174.900 0.004 0.000 1.004 136 G CA -0.159 44.943 45.100 0.004 0.000 1.292 136 G HN 0.482 nan 8.290 nan 0.000 0.502 137 L N 0.472 121.698 121.223 0.004 0.000 2.404 137 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 137 L C 0.513 177.385 176.870 0.003 0.000 0.980 137 L CA -1.382 53.460 54.840 0.004 0.000 0.836 137 L CB 2.117 44.178 42.059 0.004 0.000 1.238 137 L HN 0.001 nan 8.230 nan 0.000 0.408 138 V N 3.919 123.835 119.914 0.003 0.000 2.450 138 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 138 V C 0.758 176.854 176.094 0.003 0.000 1.019 138 V CA -0.128 62.174 62.300 0.003 0.000 1.062 138 V CB 1.239 33.063 31.823 0.002 0.000 0.979 138 V HN 0.495 nan 8.190 nan 0.000 0.477 139 V N 6.490 126.406 119.914 0.003 0.000 1.973 139 V HA 0.082 4.202 4.120 -0.000 0.000 0.255 139 V C 0.990 177.086 176.094 0.003 0.000 1.605 139 V CA -0.398 61.904 62.300 0.003 0.000 1.542 139 V CB -0.939 30.886 31.823 0.003 0.000 1.504 139 V HN 0.979 nan 8.190 nan 0.000 0.505 140 E N 0.704 120.906 120.200 0.002 0.000 2.391 140 E HA 0.160 4.510 4.350 -0.000 0.000 0.255 140 E C -0.415 176.186 176.600 0.002 0.000 1.187 140 E CA -0.488 55.913 56.400 0.002 0.000 0.941 140 E CB 1.219 30.921 29.700 0.002 0.000 1.010 140 E HN 0.335 nan 8.360 nan 0.000 0.458 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683