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 3gmw_1_B DATA FIRST_RESID 4 DATA SEQUENCE FSAEKYEQIQ FGMTFDEVWE IGGGEAAcDT GGVIGDSILc FTESGDYAPY DATA SEQUENCE GGFSFTDEGE LWSKRNEYLY KAKTPSVKLS HYNRTALGMT EAQLWAAVPK DATA SEQUENCE DScVSQGESY PNWPAKTGFE EKYYcAAATG LFPPSASFHL TDGVLTYRYQ DATA SEQUENCE RSLT 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.791 175.800 -0.015 0.000 0.967 4 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 4 F CB 0.000 39.002 39.000 0.004 0.000 1.145 5 S N 1.697 116.712 115.700 -1.141 0.000 2.636 5 S HA 0.715 5.174 4.470 -0.018 0.000 0.266 5 S C -0.227 173.841 174.600 -0.887 0.000 1.147 5 S CA -0.295 57.457 58.200 -0.747 0.000 0.815 5 S CB 0.838 63.823 63.200 -0.359 0.000 1.119 5 S HN 1.735 nan 8.310 nan 0.000 0.470 6 A N 0.601 123.087 122.820 -0.556 0.000 1.968 6 A HA 0.116 4.425 4.320 -0.018 0.000 0.217 6 A C 1.705 179.184 177.584 -0.175 0.000 1.169 6 A CA 1.784 53.535 52.037 -0.477 0.000 0.638 6 A CB -1.169 17.418 19.000 -0.688 0.000 0.812 6 A HN 0.844 nan 8.150 nan 0.000 0.446 7 E N 0.458 120.555 120.200 -0.173 0.000 2.110 7 E HA -0.137 4.202 4.350 -0.018 0.000 0.193 7 E C 1.909 178.473 176.600 -0.059 0.000 0.988 7 E CA 1.516 57.875 56.400 -0.067 0.000 0.804 7 E CB -0.206 29.447 29.700 -0.078 0.000 0.745 7 E HN 0.645 nan 8.360 nan 0.000 0.458 8 K N -0.383 119.933 120.400 -0.139 0.000 2.057 8 K HA -0.166 4.144 4.320 -0.018 0.000 0.207 8 K C 2.072 178.710 176.600 0.064 0.000 1.049 8 K CA 1.232 57.485 56.287 -0.057 0.000 0.931 8 K CB -0.323 32.147 32.500 -0.051 0.000 0.714 8 K HN 0.149 nan 8.250 nan 0.000 0.440 9 Y N 2.297 122.558 120.300 -0.065 0.000 2.207 9 Y HA -0.268 4.272 4.550 -0.017 0.000 0.287 9 Y C 1.684 177.631 175.900 0.078 0.000 1.156 9 Y CA 1.696 59.895 58.100 0.165 0.000 1.182 9 Y CB 0.084 38.631 38.460 0.144 0.000 0.979 9 Y HN 0.115 nan 8.280 nan 0.000 0.521 10 E N -0.545 119.753 120.200 0.164 0.000 2.152 10 E HA -0.205 4.134 4.350 -0.018 0.000 0.192 10 E C 2.081 178.667 176.600 -0.024 0.000 0.983 10 E CA 1.052 57.499 56.400 0.080 0.000 0.818 10 E CB -0.086 29.701 29.700 0.145 0.000 0.758 10 E HN 0.639 nan 8.360 nan 0.000 0.467 11 Q N 0.358 120.140 119.800 -0.030 0.000 2.170 11 Q HA -0.062 4.267 4.340 -0.018 0.000 0.203 11 Q C 0.440 176.364 176.000 -0.126 0.000 0.976 11 Q CA 0.549 56.315 55.803 -0.061 0.000 0.858 11 Q CB -0.064 28.644 28.738 -0.050 0.000 0.907 11 Q HN 0.274 nan 8.270 nan 0.000 0.433 12 I N 2.100 122.546 120.570 -0.207 0.000 2.683 12 I HA -0.096 4.064 4.170 -0.018 0.000 0.286 12 I C 0.066 175.964 176.117 -0.366 0.000 1.175 12 I CA 0.322 61.424 61.300 -0.330 0.000 1.429 12 I CB 0.379 38.057 38.000 -0.535 0.000 1.371 12 I HN 0.107 nan 8.210 nan 0.000 0.569 13 Q N 6.079 125.688 119.800 -0.318 0.000 2.356 13 Q HA 0.429 4.759 4.340 -0.018 0.000 0.270 13 Q C -0.750 175.059 176.000 -0.318 0.000 1.058 13 Q CA -0.975 54.660 55.803 -0.280 0.000 0.802 13 Q CB 1.911 30.605 28.738 -0.073 0.000 1.303 13 Q HN 0.311 nan 8.270 nan 0.000 0.444 14 F N 0.838 120.705 119.950 -0.140 0.000 2.629 14 F HA 0.167 4.683 4.527 -0.018 0.000 0.377 14 F C 1.751 177.352 175.800 -0.333 0.000 1.101 14 F CA 2.111 59.887 58.000 -0.374 0.000 1.301 14 F CB 0.031 38.837 39.000 -0.323 0.000 1.062 14 F HN 0.890 nan 8.300 nan 0.000 0.583 15 G N 2.127 110.696 108.800 -0.384 0.000 2.253 15 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.251 15 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.251 15 G C 0.394 175.379 174.900 0.141 0.000 0.998 15 G CA -0.017 45.168 45.100 0.141 0.000 0.621 15 G HN 0.512 nan 8.290 nan 0.000 0.524 16 M N 2.090 121.719 119.600 0.049 0.000 2.232 16 M HA 0.413 4.882 4.480 -0.018 0.000 0.321 16 M C 1.571 177.995 176.300 0.206 0.000 1.101 16 M CA 0.849 56.202 55.300 0.088 0.000 1.181 16 M CB 0.612 33.213 32.600 0.001 0.000 1.432 16 M HN 0.491 nan 8.290 nan 0.000 0.457 17 T N -1.188 113.466 114.554 0.166 0.000 2.824 17 T HA 0.204 4.543 4.350 -0.018 0.000 0.277 17 T C 0.688 175.428 174.700 0.067 0.000 0.975 17 T CA -0.655 61.537 62.100 0.154 0.000 0.966 17 T CB 0.542 69.460 68.868 0.083 0.000 1.054 17 T HN 0.591 nan 8.240 nan 0.000 0.533 18 F N 0.979 120.660 119.950 -0.449 0.000 2.126 18 F HA -0.099 4.417 4.527 -0.019 0.000 0.299 18 F C 1.879 177.531 175.800 -0.246 0.000 1.096 18 F CA 1.912 59.440 58.000 -0.788 0.000 1.255 18 F CB -0.422 38.075 39.000 -0.838 0.000 0.997 18 F HN 0.561 nan 8.300 nan 0.000 0.479 19 D N 0.040 120.506 120.400 0.110 0.000 2.183 19 D HA -0.125 4.504 4.640 -0.018 0.000 0.203 19 D C 2.172 178.520 176.300 0.081 0.000 0.969 19 D CA 1.132 55.205 54.000 0.120 0.000 0.842 19 D CB -0.270 40.583 40.800 0.088 0.000 0.957 19 D HN 0.498 nan 8.370 nan 0.000 0.484 20 E N 0.229 120.454 120.200 0.041 0.000 2.047 20 E HA -0.100 4.239 4.350 -0.018 0.000 0.191 20 E C 2.299 178.879 176.600 -0.033 0.000 0.987 20 E CA 0.568 56.978 56.400 0.017 0.000 0.799 20 E CB 0.143 29.855 29.700 0.021 0.000 0.752 20 E HN 0.044 nan 8.360 nan 0.000 0.449 21 V N 1.408 121.283 119.914 -0.065 0.000 2.287 21 V HA -0.273 3.837 4.120 -0.018 0.000 0.248 21 V C 2.014 177.992 176.094 -0.192 0.000 1.053 21 V CA 1.780 63.958 62.300 -0.203 0.000 1.027 21 V CB -0.684 31.041 31.823 -0.163 0.000 0.646 21 V HN 0.547 nan 8.190 nan 0.000 0.447 22 W N 0.863 121.952 121.300 -0.353 0.000 2.338 22 W HA -0.209 4.440 4.660 -0.019 0.000 0.304 22 W C 2.549 178.981 176.519 -0.144 0.000 1.212 22 W CA 2.315 59.486 57.345 -0.289 0.000 1.264 22 W CB -0.120 29.162 29.460 -0.296 0.000 1.142 22 W HN 0.327 nan 8.180 nan 0.000 0.512 23 E N 0.843 121.090 120.200 0.079 0.000 2.031 23 E HA -0.219 4.120 4.350 -0.018 0.000 0.193 23 E C 2.174 178.742 176.600 -0.054 0.000 0.994 23 E CA 1.895 58.307 56.400 0.021 0.000 0.800 23 E CB -0.807 28.926 29.700 0.056 0.000 0.752 23 E HN 0.356 nan 8.360 nan 0.000 0.447 24 I N 0.474 121.003 120.570 -0.068 0.000 2.208 24 I HA -0.209 3.950 4.170 -0.018 0.000 0.245 24 I C 2.536 178.621 176.117 -0.053 0.000 1.097 24 I CA 1.254 62.512 61.300 -0.070 0.000 1.363 24 I CB -0.647 37.293 38.000 -0.100 0.000 1.051 24 I HN 0.165 nan 8.210 nan 0.000 0.413 25 G N -0.141 108.591 108.800 -0.114 0.000 2.498 25 G HA2 0.015 3.965 3.960 -0.018 0.000 0.219 25 G HA3 0.015 3.965 3.960 -0.018 0.000 0.219 25 G C 1.318 176.216 174.900 -0.004 0.000 1.119 25 G CA 0.904 45.994 45.100 -0.017 0.000 0.766 25 G HN 0.636 nan 8.290 nan 0.000 0.552 26 G N -2.116 106.599 108.800 -0.142 0.000 2.227 26 G HA2 0.324 4.273 3.960 -0.018 0.000 0.168 26 G HA3 0.324 4.273 3.960 -0.018 0.000 0.168 26 G C 1.112 175.818 174.900 -0.323 0.000 1.006 26 G CA 0.561 45.571 45.100 -0.151 0.000 0.684 26 G HN 1.868 nan 8.290 nan 0.000 0.489 27 G N 0.385 108.810 108.800 -0.624 0.000 2.578 27 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.275 27 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.275 27 G C 0.829 175.230 174.900 -0.831 0.000 1.271 27 G CA 0.806 45.349 45.100 -0.928 0.000 0.941 27 G HN 0.716 nan 8.290 nan 0.000 0.564 28 E N 0.128 120.172 120.200 -0.260 0.000 2.204 28 E HA -0.076 4.264 4.350 -0.018 0.000 0.195 28 E C 2.887 179.446 176.600 -0.069 0.000 0.990 28 E CA 1.562 57.952 56.400 -0.018 0.000 0.821 28 E CB -0.456 29.363 29.700 0.198 0.000 0.750 28 E HN 0.773 nan 8.360 nan 0.000 0.477 29 A N 1.056 123.823 122.820 -0.089 0.000 1.930 29 A HA 0.048 4.357 4.320 -0.018 0.000 0.217 29 A C 2.227 179.787 177.584 -0.041 0.000 1.175 29 A CA 1.745 53.758 52.037 -0.041 0.000 0.627 29 A CB -0.089 18.895 19.000 -0.028 0.000 0.815 29 A HN 0.252 nan 8.150 nan 0.000 0.443 30 A N -2.398 120.362 122.820 -0.102 0.000 2.229 30 A HA 0.406 4.715 4.320 -0.018 0.000 0.211 30 A C 0.699 178.232 177.584 -0.086 0.000 1.193 30 A CA 0.612 52.629 52.037 -0.033 0.000 0.879 30 A CB -0.110 18.895 19.000 0.008 0.000 0.911 30 A HN 0.482 nan 8.150 nan 0.000 0.492 31 c N 0.733 119.162 118.600 -0.284 0.000 2.614 31 c HA 0.736 5.296 4.570 -0.018 0.000 0.320 31 c C -1.055 172.960 174.090 -0.124 0.000 1.200 31 c CA -1.126 54.996 56.329 -0.346 0.000 1.700 31 c CB 1.338 43.407 42.510 -0.734 0.000 2.275 31 c HN 0.469 nan 8.230 nan 0.000 0.492 32 D N 0.333 120.816 120.400 0.139 0.000 2.527 32 D HA 0.677 5.306 4.640 -0.018 0.000 0.233 32 D C -0.470 176.093 176.300 0.439 0.000 1.063 32 D CA 0.022 54.216 54.000 0.322 0.000 0.880 32 D CB 2.331 43.274 40.800 0.238 0.000 1.457 32 D HN 0.603 nan 8.370 nan 0.000 0.475 33 T N -1.083 113.717 114.554 0.410 0.000 2.812 33 T HA 0.637 4.977 4.350 -0.018 0.000 0.294 33 T C -0.090 174.720 174.700 0.183 0.000 1.159 33 T CA 0.574 62.864 62.100 0.316 0.000 1.008 33 T CB 1.328 70.407 68.868 0.352 0.000 1.289 33 T HN 0.737 nan 8.240 nan 0.000 0.514 34 G N 0.153 109.032 108.800 0.132 0.000 2.750 34 G HA2 0.318 4.267 3.960 -0.018 0.000 0.228 34 G HA3 0.318 4.267 3.960 -0.018 0.000 0.228 34 G C 0.939 175.882 174.900 0.071 0.000 1.367 34 G CA 0.353 45.498 45.100 0.074 0.000 0.871 34 G HN 2.325 nan 8.290 nan 0.000 0.560 35 G N -1.938 106.890 108.800 0.047 0.000 2.634 35 G HA2 -0.020 3.929 3.960 -0.018 0.000 0.309 35 G HA3 -0.020 3.929 3.960 -0.018 0.000 0.309 35 G C 1.842 176.766 174.900 0.041 0.000 1.265 35 G CA 2.756 47.879 45.100 0.039 0.000 0.998 35 G HN 2.547 nan 8.290 nan 0.000 0.551 36 V N -0.646 119.290 119.914 0.037 0.000 3.305 36 V HA 0.262 4.372 4.120 -0.018 0.000 0.269 36 V C 2.526 178.644 176.094 0.041 0.000 1.157 36 V CA 2.229 64.548 62.300 0.032 0.000 1.157 36 V CB -0.544 31.291 31.823 0.021 0.000 0.772 36 V HN 0.624 nan 8.190 nan 0.000 0.498 37 I N 1.051 121.657 120.570 0.060 0.000 2.876 37 I HA 0.355 4.514 4.170 -0.018 0.000 0.264 37 I C 1.911 178.087 176.117 0.099 0.000 1.204 37 I CA 0.716 62.062 61.300 0.076 0.000 1.485 37 I CB -0.855 37.208 38.000 0.105 0.000 1.103 37 I HN 0.536 nan 8.210 nan 0.000 0.446 38 G N 2.044 110.897 108.800 0.089 0.000 2.582 38 G HA2 -0.349 3.600 3.960 -0.018 0.000 0.288 38 G HA3 -0.349 3.600 3.960 -0.018 0.000 0.288 38 G C 0.357 175.333 174.900 0.127 0.000 1.247 38 G CA 0.507 45.662 45.100 0.091 0.000 0.972 38 G HN 0.281 nan 8.290 nan 0.000 0.557 39 D N 0.944 121.428 120.400 0.139 0.000 2.378 39 D HA 0.161 4.790 4.640 -0.018 0.000 0.222 39 D C 1.756 178.288 176.300 0.386 0.000 0.980 39 D CA 1.295 55.397 54.000 0.172 0.000 0.907 39 D CB -0.065 40.830 40.800 0.158 0.000 0.899 39 D HN 0.331 nan 8.370 nan 0.000 0.527 40 S N -0.576 115.345 115.700 0.367 0.000 2.671 40 S HA 0.527 4.986 4.470 -0.018 0.000 0.272 40 S C 0.476 175.327 174.600 0.418 0.000 1.174 40 S CA -0.544 57.914 58.200 0.431 0.000 1.004 40 S CB 1.226 64.555 63.200 0.215 0.000 1.077 40 S HN -0.029 nan 8.310 nan 0.000 0.553 41 I N 1.293 122.075 120.570 0.353 0.000 2.545 41 I HA 0.396 4.555 4.170 -0.018 0.000 0.292 41 I C -1.510 174.680 176.117 0.120 0.000 1.040 41 I CA -0.622 60.857 61.300 0.299 0.000 1.068 41 I CB 1.779 39.971 38.000 0.319 0.000 1.251 41 I HN 0.222 nan 8.210 nan 0.000 0.424 42 L N 6.343 127.580 121.223 0.024 0.000 2.325 42 L HA 0.562 4.891 4.340 -0.018 0.000 0.281 42 L C -0.940 175.749 176.870 -0.302 0.000 1.004 42 L CA -0.333 54.374 54.840 -0.221 0.000 0.823 42 L CB 1.167 43.114 42.059 -0.186 0.000 1.236 42 L HN 0.655 nan 8.230 nan 0.000 0.415 43 c N 4.198 122.462 118.600 -0.559 0.000 2.411 43 c HA 0.654 5.213 4.570 -0.018 0.000 0.330 43 c C -0.256 173.444 174.090 -0.650 0.000 1.224 43 c CA -1.018 54.923 56.329 -0.647 0.000 1.770 43 c CB 0.756 42.578 42.510 -1.146 0.000 2.297 43 c HN 0.588 nan 8.230 nan 0.000 0.507 44 F N 0.801 120.745 119.950 -0.010 0.000 2.508 44 F HA 0.420 4.941 4.527 -0.009 0.000 0.325 44 F C 1.650 177.597 175.800 0.244 0.000 1.090 44 F CA -0.516 57.580 58.000 0.160 0.000 0.945 44 F CB 1.862 40.913 39.000 0.085 0.000 1.156 44 F HN 0.720 nan 8.300 nan 0.000 0.463 45 T N -2.012 112.799 114.554 0.429 0.000 3.088 45 T HA 0.179 4.518 4.350 -0.018 0.000 0.259 45 T C -0.019 174.787 174.700 0.176 0.000 1.122 45 T CA 0.719 62.974 62.100 0.260 0.000 1.095 45 T CB -0.518 68.419 68.868 0.115 0.000 0.930 45 T HN 0.765 nan 8.240 nan 0.000 0.508 46 E N -0.697 119.620 120.200 0.195 0.000 2.421 46 E HA 0.494 4.834 4.350 -0.018 0.000 0.278 46 E C -1.544 175.110 176.600 0.089 0.000 1.141 46 E CA -1.098 55.366 56.400 0.107 0.000 0.880 46 E CB 0.334 30.078 29.700 0.073 0.000 1.381 46 E HN -0.011 nan 8.360 nan 0.000 0.436 47 S N -0.510 115.204 115.700 0.023 0.000 2.707 47 S HA 0.903 5.363 4.470 -0.018 0.000 0.276 47 S C 0.226 174.807 174.600 -0.032 0.000 1.179 47 S CA -0.007 58.169 58.200 -0.040 0.000 0.992 47 S CB 1.166 64.336 63.200 -0.051 0.000 1.030 47 S HN 1.205 nan 8.310 nan 0.000 0.554 48 G N 0.648 109.406 108.800 -0.072 0.000 2.465 48 G HA2 0.114 4.063 3.960 -0.018 0.000 0.681 48 G HA3 0.114 4.063 3.960 -0.018 0.000 0.681 48 G C -1.400 173.454 174.900 -0.077 0.000 1.340 48 G CA -1.050 44.017 45.100 -0.054 0.000 0.884 48 G HN 0.689 nan 8.290 nan 0.000 0.650 49 D N 0.388 120.717 120.400 -0.118 0.000 2.493 49 D HA 0.329 4.958 4.640 -0.018 0.000 0.240 49 D C 0.863 177.117 176.300 -0.076 0.000 1.142 49 D CA 0.981 54.825 54.000 -0.260 0.000 0.872 49 D CB -0.113 40.458 40.800 -0.382 0.000 1.173 49 D HN 0.785 nan 8.370 nan 0.000 0.467 50 Y N -0.847 119.538 120.300 0.141 0.000 3.929 50 Y HA -0.260 4.291 4.550 0.003 0.000 0.225 50 Y C 0.668 176.736 175.900 0.281 0.000 1.200 50 Y CA 0.177 58.430 58.100 0.254 0.000 1.791 50 Y CB -2.390 36.203 38.460 0.222 0.000 1.561 50 Y HN 0.467 nan 8.280 nan 0.000 0.657 51 A N 0.315 123.345 122.820 0.350 0.000 2.511 51 A HA 0.443 4.752 4.320 -0.018 0.000 0.242 51 A C -1.699 176.184 177.584 0.499 0.000 1.069 51 A CA -0.975 51.270 52.037 0.347 0.000 0.763 51 A CB 0.020 19.187 19.000 0.277 0.000 1.001 51 A HN 0.107 nan 8.150 nan 0.000 0.498 52 P HA 0.250 nan 4.420 nan 0.000 0.265 52 P C -0.893 176.558 177.300 0.250 0.000 1.187 52 P CA 0.877 64.124 63.100 0.244 0.000 0.766 52 P CB 0.038 31.804 31.700 0.109 0.000 0.820 53 Y N -0.268 120.010 120.300 -0.036 0.000 2.625 53 Y HA 0.808 5.348 4.550 -0.016 0.000 0.338 53 Y C -0.551 175.218 175.900 -0.218 0.000 1.123 53 Y CA -1.524 56.432 58.100 -0.241 0.000 1.046 53 Y CB 0.813 38.871 38.460 -0.670 0.000 1.299 53 Y HN 0.492 nan 8.280 nan 0.000 0.464 54 G N -0.249 108.439 108.800 -0.186 0.000 2.482 54 G HA2 0.603 4.552 3.960 -0.018 0.000 0.317 54 G HA3 0.603 4.552 3.960 -0.018 0.000 0.317 54 G C -1.175 173.253 174.900 -0.787 0.000 1.241 54 G CA -0.756 44.112 45.100 -0.386 0.000 0.967 54 G HN 1.142 nan 8.290 nan 0.000 0.482 55 G N -0.655 107.586 108.800 -0.932 0.000 2.524 55 G HA2 0.705 4.654 3.960 -0.018 0.000 0.310 55 G HA3 0.705 4.654 3.960 -0.018 0.000 0.310 55 G C -1.591 172.592 174.900 -1.196 0.000 1.279 55 G CA -0.674 43.897 45.100 -0.881 0.000 0.974 55 G HN 0.408 nan 8.290 nan 0.000 0.484 56 F N 0.300 120.114 119.950 -0.228 0.000 2.557 56 F HA 0.626 5.143 4.527 -0.017 0.000 0.316 56 F C 0.278 175.803 175.800 -0.457 0.000 1.141 56 F CA -0.818 56.938 58.000 -0.407 0.000 0.922 56 F CB 2.657 41.451 39.000 -0.343 0.000 1.194 56 F HN 0.354 nan 8.300 nan 0.000 0.443 57 S N 2.208 117.539 115.700 -0.614 0.000 2.566 57 S HA 0.814 5.273 4.470 -0.018 0.000 0.298 57 S C -1.333 172.798 174.600 -0.782 0.000 1.083 57 S CA -0.655 57.260 58.200 -0.475 0.000 0.978 57 S CB 1.515 64.528 63.200 -0.311 0.000 1.073 57 S HN 0.342 nan 8.310 nan 0.000 0.491 58 F N 0.988 121.101 119.950 0.273 0.000 2.561 58 F HA 0.489 5.005 4.527 -0.019 0.000 0.321 58 F C 1.127 177.241 175.800 0.523 0.000 1.065 58 F CA -0.821 57.403 58.000 0.373 0.000 0.934 58 F CB 1.464 40.626 39.000 0.269 0.000 1.215 58 F HN 0.582 nan 8.300 nan 0.000 0.471 59 T N -2.561 112.346 114.554 0.588 0.000 2.766 59 T HA 0.094 4.434 4.350 -0.018 0.000 0.295 59 T C 0.717 175.580 174.700 0.272 0.000 1.024 59 T CA -0.587 61.714 62.100 0.335 0.000 1.018 59 T CB 0.643 69.688 68.868 0.296 0.000 1.002 59 T HN 0.506 nan 8.240 nan 0.000 0.532 60 D N 0.455 120.952 120.400 0.162 0.000 2.221 60 D HA -0.068 4.561 4.640 -0.018 0.000 0.204 60 D C 1.568 177.940 176.300 0.120 0.000 0.982 60 D CA 1.149 55.220 54.000 0.118 0.000 0.857 60 D CB -0.111 40.730 40.800 0.068 0.000 0.934 60 D HN 0.688 nan 8.370 nan 0.000 0.475 61 E N -0.850 119.441 120.200 0.152 0.000 2.489 61 E HA 0.271 4.610 4.350 -0.018 0.000 0.193 61 E C 1.344 178.048 176.600 0.173 0.000 1.057 61 E CA 0.421 56.908 56.400 0.145 0.000 0.866 61 E CB 0.217 30.008 29.700 0.153 0.000 0.916 61 E HN 0.239 nan 8.360 nan 0.000 0.500 62 G N 0.580 109.513 108.800 0.221 0.000 2.157 62 G HA2 -0.283 3.666 3.960 -0.018 0.000 0.239 62 G HA3 -0.283 3.666 3.960 -0.018 0.000 0.239 62 G C -0.105 175.016 174.900 0.368 0.000 0.982 62 G CA -0.149 45.084 45.100 0.223 0.000 0.650 62 G HN 0.300 nan 8.290 nan 0.000 0.527 63 E N -0.430 120.024 120.200 0.424 0.000 2.191 63 E HA 0.532 4.872 4.350 -0.018 0.000 0.274 63 E C -0.064 176.688 176.600 0.254 0.000 0.948 63 E CA -1.108 55.521 56.400 0.381 0.000 0.802 63 E CB 2.053 32.001 29.700 0.413 0.000 1.137 63 E HN 0.187 nan 8.360 nan 0.000 0.397 64 L N 5.181 126.429 121.223 0.042 0.000 2.562 64 L HA -0.017 4.313 4.340 -0.018 0.000 0.271 64 L C 0.540 177.173 176.870 -0.394 0.000 1.167 64 L CA 0.510 55.105 54.840 -0.408 0.000 0.917 64 L CB -0.100 41.699 42.059 -0.435 0.000 1.187 64 L HN 0.681 nan 8.230 nan 0.000 0.482 65 W N 2.772 123.874 121.300 -0.330 0.000 2.975 65 W HA 0.358 5.008 4.660 -0.017 0.000 0.316 65 W C -0.173 176.440 176.519 0.158 0.000 1.131 65 W CA 0.028 57.288 57.345 -0.142 0.000 1.624 65 W CB -0.090 29.358 29.460 -0.020 0.000 1.038 65 W HN 0.596 nan 8.180 nan 0.000 0.571 66 S N 1.342 116.632 115.700 -0.683 0.000 2.575 66 S HA 0.533 4.992 4.470 -0.018 0.000 0.278 66 S C -1.252 173.087 174.600 -0.434 0.000 1.139 66 S CA -0.437 57.344 58.200 -0.698 0.000 0.954 66 S CB 1.655 63.874 63.200 -1.635 0.000 1.054 66 S HN 0.105 nan 8.310 nan 0.000 0.483 67 K N 2.859 123.136 120.400 -0.205 0.000 2.371 67 K HA 0.660 4.969 4.320 -0.018 0.000 0.251 67 K C -0.640 175.861 176.600 -0.165 0.000 0.934 67 K CA -0.894 55.249 56.287 -0.241 0.000 0.798 67 K CB 1.991 34.286 32.500 -0.340 0.000 1.204 67 K HN 0.765 nan 8.250 nan 0.000 0.427 68 R N 0.614 120.996 120.500 -0.196 0.000 2.739 68 R HA 0.514 4.843 4.340 -0.018 0.000 0.271 68 R C -1.455 174.735 176.300 -0.183 0.000 1.010 68 R CA -1.043 54.978 56.100 -0.132 0.000 0.897 68 R CB 1.495 31.672 30.300 -0.205 0.000 1.236 68 R HN 0.823 nan 8.270 nan 0.000 0.466 69 N N -0.574 117.926 118.700 -0.333 0.000 2.823 69 N HA 0.304 5.034 4.740 -0.018 0.000 0.251 69 N C -1.855 173.196 175.510 -0.765 0.000 1.392 69 N CA -1.069 51.561 53.050 -0.700 0.000 0.864 69 N CB 2.525 40.546 38.487 -0.775 0.000 1.481 69 N HN 0.728 nan 8.380 nan 0.000 0.508 70 E N -0.055 119.440 120.200 -1.175 0.000 2.256 70 E HA 0.317 4.657 4.350 -0.018 0.000 0.268 70 E C -1.286 174.855 176.600 -0.765 0.000 0.877 70 E CA -0.755 55.070 56.400 -0.958 0.000 0.757 70 E CB 1.403 30.466 29.700 -1.061 0.000 1.183 70 E HN 0.682 nan 8.360 nan 0.000 0.418 71 Y N -0.366 119.794 120.300 -0.233 0.000 4.912 71 Y HA -0.266 4.271 4.550 -0.022 0.000 0.252 71 Y C 0.867 176.649 175.900 -0.196 0.000 0.965 71 Y CA 0.029 58.045 58.100 -0.141 0.000 1.978 71 Y CB -2.235 36.175 38.460 -0.083 0.000 1.477 71 Y HN 0.618 nan 8.280 nan 0.000 0.606 72 L N -1.625 119.459 121.223 -0.231 0.000 2.291 72 L HA -0.062 4.268 4.340 -0.018 0.000 0.214 72 L C 0.427 176.945 176.870 -0.587 0.000 1.120 72 L CA 1.265 55.818 54.840 -0.478 0.000 0.799 72 L CB -0.124 41.448 42.059 -0.812 0.000 0.925 72 L HN 0.169 nan 8.230 nan 0.000 0.446 73 Y N -1.110 119.152 120.300 -0.062 0.000 2.570 73 Y HA 0.484 5.023 4.550 -0.017 0.000 0.345 73 Y C -0.244 175.692 175.900 0.060 0.000 1.014 73 Y CA -1.118 56.976 58.100 -0.010 0.000 1.063 73 Y CB 1.463 39.917 38.460 -0.010 0.000 1.272 73 Y HN -0.245 nan 8.280 nan 0.000 0.477 74 K N 0.998 121.528 120.400 0.216 0.000 2.422 74 K HA 0.763 5.073 4.320 -0.018 0.000 0.251 74 K C -0.928 175.749 176.600 0.128 0.000 0.933 74 K CA -1.089 55.295 56.287 0.162 0.000 0.798 74 K CB 2.324 34.875 32.500 0.086 0.000 1.238 74 K HN 0.771 nan 8.250 nan 0.000 0.428 75 A N 1.919 124.807 122.820 0.113 0.000 2.531 75 A HA -0.029 4.280 4.320 -0.018 0.000 0.236 75 A C 1.167 178.769 177.584 0.030 0.000 1.062 75 A CA 0.325 52.397 52.037 0.058 0.000 0.760 75 A CB 0.254 19.273 19.000 0.032 0.000 0.995 75 A HN 0.959 nan 8.150 nan 0.000 0.501 76 K N 0.512 120.915 120.400 0.006 0.000 2.103 76 K HA -0.049 4.260 4.320 -0.018 0.000 0.204 76 K C -0.242 176.354 176.600 -0.007 0.000 1.052 76 K CA 1.701 57.987 56.287 -0.002 0.000 0.945 76 K CB 0.116 32.604 32.500 -0.020 0.000 0.722 76 K HN 0.680 nan 8.250 nan 0.000 0.443 77 T N 2.904 117.449 114.554 -0.014 0.000 3.133 77 T HA 0.274 4.613 4.350 -0.018 0.000 0.368 77 T C -2.782 171.913 174.700 -0.008 0.000 1.190 77 T CA -1.378 60.715 62.100 -0.011 0.000 1.282 77 T CB 1.714 70.571 68.868 -0.018 0.000 1.042 77 T HN -0.022 nan 8.240 nan 0.000 0.536 78 P HA 0.171 nan 4.420 nan 0.000 0.265 78 P C 0.440 177.746 177.300 0.010 0.000 1.222 78 P CA 0.194 63.293 63.100 -0.002 0.000 0.767 78 P CB 0.351 32.051 31.700 -0.000 0.000 0.801 79 S N 0.842 116.555 115.700 0.021 0.000 2.857 79 S HA 0.038 4.498 4.470 -0.018 0.000 0.238 79 S C 0.095 174.770 174.600 0.124 0.000 0.875 79 S CA -0.377 57.857 58.200 0.057 0.000 1.368 79 S CB -0.772 62.458 63.200 0.049 0.000 1.238 79 S HN 0.278 nan 8.310 nan 0.000 0.635 80 V N 3.459 123.439 119.914 0.111 0.000 2.655 80 V HA 0.393 4.502 4.120 -0.018 0.000 0.300 80 V C -0.572 175.681 176.094 0.265 0.000 1.044 80 V CA 0.497 62.939 62.300 0.237 0.000 1.095 80 V CB 0.637 32.561 31.823 0.168 0.000 0.952 80 V HN 0.348 nan 8.190 nan 0.000 0.485 81 K N 5.050 125.708 120.400 0.430 0.000 2.208 81 K HA 0.327 4.636 4.320 -0.018 0.000 0.247 81 K C 0.489 177.137 176.600 0.080 0.000 0.953 81 K CA -0.761 55.580 56.287 0.090 0.000 0.837 81 K CB 1.734 34.144 32.500 -0.150 0.000 1.131 81 K HN 0.578 nan 8.250 nan 0.000 0.431 82 L N 1.693 122.930 121.223 0.024 0.000 2.127 82 L HA -0.207 4.122 4.340 -0.018 0.000 0.211 82 L C 2.184 179.101 176.870 0.079 0.000 1.089 82 L CA 1.841 56.715 54.840 0.056 0.000 0.757 82 L CB -0.553 41.507 42.059 0.001 0.000 0.899 82 L HN 0.787 nan 8.230 nan 0.000 0.434 83 S N -1.208 114.469 115.700 -0.037 0.000 2.368 83 S HA -0.284 4.175 4.470 -0.018 0.000 0.226 83 S C 2.054 176.632 174.600 -0.038 0.000 1.044 83 S CA 1.666 59.812 58.200 -0.089 0.000 1.062 83 S CB -0.426 62.648 63.200 -0.209 0.000 0.931 83 S HN 0.690 nan 8.310 nan 0.000 0.440 84 H N -1.105 118.011 119.070 0.076 0.000 2.319 84 H HA -0.111 4.434 4.556 -0.018 0.000 0.299 84 H C 2.024 177.416 175.328 0.107 0.000 1.092 84 H CA 1.875 57.968 56.048 0.074 0.000 1.302 84 H CB -1.120 28.702 29.762 0.100 0.000 1.373 84 H HN 0.633 nan 8.280 nan 0.000 0.497 85 Y N 2.550 122.972 120.300 0.203 0.000 2.165 85 Y HA -0.227 4.313 4.550 -0.016 0.000 0.286 85 Y C 2.016 177.971 175.900 0.091 0.000 1.155 85 Y CA 1.382 59.590 58.100 0.180 0.000 1.164 85 Y CB -0.299 38.222 38.460 0.102 0.000 0.978 85 Y HN 0.076 nan 8.280 nan 0.000 0.513 86 N N 0.534 119.295 118.700 0.102 0.000 2.430 86 N HA -0.140 4.590 4.740 -0.018 0.000 0.186 86 N C 0.786 176.252 175.510 -0.073 0.000 1.032 86 N CA 1.235 54.276 53.050 -0.015 0.000 0.893 86 N CB -0.276 38.230 38.487 0.031 0.000 0.957 86 N HN 0.451 nan 8.380 nan 0.000 0.442 87 R N 0.296 120.765 120.500 -0.052 0.000 2.609 87 R HA 0.118 4.447 4.340 -0.018 0.000 0.326 87 R C -0.013 176.219 176.300 -0.113 0.000 1.090 87 R CA -0.040 56.021 56.100 -0.064 0.000 1.072 87 R CB 0.322 30.608 30.300 -0.024 0.000 1.330 87 R HN 0.141 nan 8.270 nan 0.000 0.572 88 T N -2.268 112.177 114.554 -0.182 0.000 2.918 88 T HA 0.830 5.170 4.350 -0.018 0.000 0.286 88 T C -0.314 174.266 174.700 -0.199 0.000 1.026 88 T CA -0.868 61.102 62.100 -0.216 0.000 1.031 88 T CB 2.453 71.180 68.868 -0.234 0.000 1.046 88 T HN 0.085 nan 8.240 nan 0.000 0.479 89 A N 2.526 125.256 122.820 -0.149 0.000 2.574 89 A HA 0.641 4.951 4.320 -0.018 0.000 0.297 89 A C -0.479 177.061 177.584 -0.073 0.000 1.062 89 A CA -1.064 50.909 52.037 -0.108 0.000 0.686 89 A CB 1.086 20.035 19.000 -0.085 0.000 1.285 89 A HN 0.983 nan 8.150 nan 0.000 0.403 90 L N 1.522 122.718 121.223 -0.044 0.000 2.514 90 L HA 0.339 4.669 4.340 -0.018 0.000 0.280 90 L C 1.596 178.456 176.870 -0.017 0.000 1.223 90 L CA 1.666 56.498 54.840 -0.013 0.000 0.864 90 L CB 0.187 42.250 42.059 0.007 0.000 1.118 90 L HN 1.585 nan 8.230 nan 0.000 0.494 91 G N 2.551 111.347 108.800 -0.007 0.000 2.234 91 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.235 91 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.235 91 G C 0.252 175.135 174.900 -0.028 0.000 0.997 91 G CA 0.190 45.284 45.100 -0.010 0.000 0.623 91 G HN 0.662 nan 8.290 nan 0.000 0.514 92 M N 2.313 121.880 119.600 -0.055 0.000 2.243 92 M HA 0.577 5.046 4.480 -0.018 0.000 0.341 92 M C 0.946 177.197 176.300 -0.083 0.000 1.130 92 M CA 0.455 55.706 55.300 -0.081 0.000 1.162 92 M CB 0.457 32.981 32.600 -0.126 0.000 1.497 92 M HN 0.572 nan 8.290 nan 0.000 0.456 93 T N -0.618 113.891 114.554 -0.076 0.000 2.726 93 T HA 0.112 4.451 4.350 -0.018 0.000 0.294 93 T C 0.755 175.377 174.700 -0.130 0.000 1.013 93 T CA 0.171 62.232 62.100 -0.064 0.000 0.996 93 T CB 0.994 69.842 68.868 -0.033 0.000 1.016 93 T HN 0.941 nan 8.240 nan 0.000 0.529 94 E N 0.354 120.498 120.200 -0.093 0.000 2.106 94 E HA -0.047 4.293 4.350 -0.018 0.000 0.192 94 E C 2.277 178.753 176.600 -0.208 0.000 0.984 94 E CA 1.061 57.349 56.400 -0.186 0.000 0.806 94 E CB -0.682 29.029 29.700 0.019 0.000 0.750 94 E HN 0.782 nan 8.360 nan 0.000 0.458 95 A N 0.559 123.353 122.820 -0.043 0.000 1.898 95 A HA -0.216 4.093 4.320 -0.018 0.000 0.216 95 A C 2.086 179.637 177.584 -0.055 0.000 1.181 95 A CA 1.507 53.555 52.037 0.019 0.000 0.620 95 A CB -0.508 18.514 19.000 0.036 0.000 0.819 95 A HN 0.325 nan 8.150 nan 0.000 0.442 96 Q N -0.970 118.769 119.800 -0.103 0.000 2.061 96 Q HA -0.207 4.123 4.340 -0.018 0.000 0.204 96 Q C 2.088 177.950 176.000 -0.229 0.000 0.984 96 Q CA 1.574 57.300 55.803 -0.130 0.000 0.846 96 Q CB -0.423 28.244 28.738 -0.118 0.000 0.902 96 Q HN 0.600 nan 8.270 nan 0.000 0.421 97 L N -0.111 120.872 121.223 -0.401 0.000 1.990 97 L HA -0.186 4.144 4.340 -0.018 0.000 0.213 97 L C 1.613 178.111 176.870 -0.620 0.000 1.072 97 L CA 1.924 56.343 54.840 -0.701 0.000 0.755 97 L CB -0.652 40.751 42.059 -1.093 0.000 0.889 97 L HN 0.325 nan 8.230 nan 0.000 0.432 98 W N -1.101 120.060 121.300 -0.231 0.000 2.611 98 W HA 0.044 4.692 4.660 -0.019 0.000 0.251 98 W C 2.262 178.687 176.519 -0.158 0.000 1.265 98 W CA 0.187 57.404 57.345 -0.214 0.000 1.295 98 W CB -0.325 29.023 29.460 -0.188 0.000 1.129 98 W HN 0.308 nan 8.180 nan 0.000 0.630 99 A N 0.184 123.025 122.820 0.035 0.000 2.072 99 A HA 0.213 4.523 4.320 -0.018 0.000 0.216 99 A C 1.995 179.573 177.584 -0.011 0.000 1.156 99 A CA 1.371 53.415 52.037 0.012 0.000 0.701 99 A CB -0.562 18.431 19.000 -0.010 0.000 0.816 99 A HN 0.155 nan 8.150 nan 0.000 0.458 100 A N -1.081 121.700 122.820 -0.064 0.000 2.095 100 A HA 0.497 4.806 4.320 -0.018 0.000 0.212 100 A C 0.534 178.102 177.584 -0.026 0.000 1.162 100 A CA 0.608 52.622 52.037 -0.039 0.000 0.753 100 A CB 0.180 19.122 19.000 -0.098 0.000 0.840 100 A HN 0.309 nan 8.150 nan 0.000 0.468 101 V N 1.750 121.603 119.914 -0.101 0.000 2.656 101 V HA 0.366 4.476 4.120 -0.018 0.000 0.307 101 V C -2.789 173.255 176.094 -0.083 0.000 1.051 101 V CA -2.036 60.163 62.300 -0.168 0.000 0.893 101 V CB 2.090 33.849 31.823 -0.107 0.000 0.999 101 V HN 0.164 nan 8.190 nan 0.000 0.426 102 P HA 0.187 nan 4.420 nan 0.000 0.276 102 P C 0.259 177.497 177.300 -0.103 0.000 1.264 102 P CA -0.122 62.891 63.100 -0.146 0.000 0.769 102 P CB 0.884 32.473 31.700 -0.185 0.000 0.840 103 K N 2.621 122.898 120.400 -0.206 0.000 2.209 103 K HA -0.147 4.162 4.320 -0.018 0.000 0.204 103 K C 0.784 177.163 176.600 -0.367 0.000 1.048 103 K CA 1.281 57.212 56.287 -0.592 0.000 0.940 103 K CB -0.087 31.826 32.500 -0.978 0.000 0.729 103 K HN 0.264 nan 8.250 nan 0.000 0.451 104 D N -0.430 119.841 120.400 -0.215 0.000 2.378 104 D HA -0.074 4.555 4.640 -0.018 0.000 0.222 104 D C 1.211 177.458 176.300 -0.088 0.000 0.980 104 D CA 0.619 54.536 54.000 -0.138 0.000 0.907 104 D CB 0.228 40.972 40.800 -0.093 0.000 0.899 104 D HN 0.062 nan 8.370 nan 0.000 0.527 105 S N -0.955 114.695 115.700 -0.083 0.000 2.556 105 S HA 0.109 4.568 4.470 -0.018 0.000 0.216 105 S C 0.224 174.819 174.600 -0.009 0.000 0.970 105 S CA -0.438 57.742 58.200 -0.034 0.000 0.912 105 S CB -0.124 63.063 63.200 -0.022 0.000 0.790 105 S HN 0.146 nan 8.310 nan 0.000 0.504 106 c N 0.797 119.389 118.600 -0.013 0.000 2.971 106 c HA 0.917 5.476 4.570 -0.018 0.000 0.310 106 c C -0.272 173.883 174.090 0.108 0.000 1.285 106 c CA -0.981 55.400 56.329 0.088 0.000 1.593 106 c CB 1.307 43.935 42.510 0.197 0.000 2.076 106 c HN 0.369 nan 8.230 nan 0.000 0.472 107 V N -0.928 119.144 119.914 0.264 0.000 3.049 107 V HA 0.801 4.911 4.120 -0.018 0.000 0.309 107 V C -0.311 175.980 176.094 0.329 0.000 1.148 107 V CA -0.341 62.098 62.300 0.232 0.000 0.990 107 V CB 1.539 33.515 31.823 0.255 0.000 1.039 107 V HN 0.917 nan 8.190 nan 0.000 0.430 108 S N 1.240 117.015 115.700 0.125 0.000 2.548 108 S HA 0.350 4.810 4.470 -0.018 0.000 0.277 108 S C 0.417 175.017 174.600 -0.000 0.000 1.315 108 S CA -0.143 58.032 58.200 -0.042 0.000 1.050 108 S CB 0.903 64.011 63.200 -0.153 0.000 0.918 108 S HN 0.891 nan 8.310 nan 0.000 0.497 109 Q N 2.454 122.230 119.800 -0.040 0.000 2.171 109 Q HA 0.338 4.667 4.340 -0.018 0.000 0.218 109 Q C 0.480 176.411 176.000 -0.115 0.000 0.822 109 Q CA -0.086 55.667 55.803 -0.084 0.000 0.987 109 Q CB 1.133 29.830 28.738 -0.069 0.000 1.144 109 Q HN 0.901 nan 8.270 nan 0.000 0.494 110 G N 0.559 109.296 108.800 -0.105 0.000 2.321 110 G HA2 0.239 4.188 3.960 -0.018 0.000 0.298 110 G HA3 0.239 4.188 3.960 -0.018 0.000 0.298 110 G C -1.848 172.976 174.900 -0.126 0.000 1.385 110 G CA -0.800 44.263 45.100 -0.062 0.000 0.856 110 G HN 0.027 nan 8.290 nan 0.000 0.584 111 E N -0.828 119.336 120.200 -0.061 0.000 2.343 111 E HA 0.675 5.014 4.350 -0.018 0.000 0.278 111 E C -0.768 175.784 176.600 -0.081 0.000 0.910 111 E CA -0.784 55.527 56.400 -0.149 0.000 0.757 111 E CB 2.423 32.260 29.700 0.228 0.000 1.218 111 E HN 0.995 nan 8.360 nan 0.000 0.435 112 S N 0.897 116.312 115.700 -0.475 0.000 2.565 112 S HA 0.530 4.990 4.470 -0.018 0.000 0.269 112 S C -1.661 172.761 174.600 -0.297 0.000 1.153 112 S CA -0.820 57.232 58.200 -0.246 0.000 0.835 112 S CB 0.760 63.898 63.200 -0.102 0.000 1.122 112 S HN 0.461 nan 8.310 nan 0.000 0.462 113 Y N 1.768 122.188 120.300 0.201 0.000 2.686 113 Y HA 0.439 4.979 4.550 -0.018 0.000 0.331 113 Y C -1.941 174.198 175.900 0.397 0.000 0.996 113 Y CA -1.967 56.316 58.100 0.305 0.000 1.293 113 Y CB 1.884 40.578 38.460 0.389 0.000 1.092 113 Y HN 0.524 nan 8.280 nan 0.000 0.524 114 P HA -0.079 nan 4.420 nan 0.000 0.230 114 P C 0.108 177.383 177.300 -0.041 0.000 1.158 114 P CA 1.213 64.326 63.100 0.022 0.000 0.769 114 P CB 0.568 32.290 31.700 0.037 0.000 0.807 115 N N -1.606 117.176 118.700 0.135 0.000 2.238 115 N HA -0.003 4.726 4.740 -0.018 0.000 0.222 115 N C 0.260 175.852 175.510 0.137 0.000 1.133 115 N CA -0.309 52.790 53.050 0.083 0.000 0.854 115 N CB -0.026 38.500 38.487 0.066 0.000 1.041 115 N HN 0.272 nan 8.380 nan 0.000 0.510 116 W N 4.533 125.859 121.300 0.043 0.000 2.293 116 W HA 0.006 4.657 4.660 -0.016 0.000 0.342 116 W C -1.552 174.968 176.519 0.002 0.000 1.274 116 W CA -0.189 57.181 57.345 0.042 0.000 1.290 116 W CB 0.734 30.293 29.460 0.163 0.000 1.176 116 W HN 0.089 nan 8.180 nan 0.000 0.570 117 P HA 0.110 nan 4.420 nan 0.000 0.262 117 P C -0.082 176.777 177.300 -0.736 0.000 1.304 117 P CA 0.106 62.482 63.100 -1.208 0.000 0.859 117 P CB 0.135 31.297 31.700 -0.897 0.000 1.310 118 A N 1.145 123.766 122.820 -0.332 0.000 2.351 118 A HA 0.339 4.648 4.320 -0.018 0.000 0.257 118 A C 1.115 178.632 177.584 -0.112 0.000 1.087 118 A CA -0.126 51.787 52.037 -0.207 0.000 0.798 118 A CB 0.613 19.557 19.000 -0.093 0.000 1.033 118 A HN -0.147 nan 8.150 nan 0.000 0.488 119 K N 0.625 120.986 120.400 -0.065 0.000 2.358 119 K HA 0.086 4.395 4.320 -0.018 0.000 0.197 119 K C 0.570 177.328 176.600 0.264 0.000 1.025 119 K CA 0.604 56.951 56.287 0.101 0.000 1.104 119 K CB -0.279 32.204 32.500 -0.028 0.000 0.855 119 K HN 0.870 nan 8.250 nan 0.000 0.531 120 T N -1.419 113.225 114.554 0.150 0.000 2.919 120 T HA 0.417 4.757 4.350 -0.018 0.000 0.302 120 T C 1.116 175.923 174.700 0.179 0.000 1.031 120 T CA 0.291 62.475 62.100 0.140 0.000 1.127 120 T CB 1.323 70.236 68.868 0.076 0.000 0.952 120 T HN 0.368 nan 8.240 nan 0.000 0.540 121 G N 1.264 110.164 108.800 0.167 0.000 2.132 121 G HA2 -0.235 3.715 3.960 -0.018 0.000 0.234 121 G HA3 -0.235 3.715 3.960 -0.018 0.000 0.234 121 G C -0.159 174.833 174.900 0.152 0.000 0.989 121 G CA -0.177 45.007 45.100 0.140 0.000 0.676 121 G HN 1.028 nan 8.290 nan 0.000 0.522 122 F N 1.626 121.578 119.950 0.003 0.000 2.607 122 F HA 0.495 5.011 4.527 -0.017 0.000 0.374 122 F C 0.497 176.222 175.800 -0.125 0.000 1.104 122 F CA 0.492 58.377 58.000 -0.191 0.000 1.296 122 F CB 0.692 39.529 39.000 -0.271 0.000 1.085 122 F HN 0.287 nan 8.300 nan 0.000 0.584 123 E N 5.639 125.282 120.200 -0.928 0.000 2.234 123 E HA 0.302 4.641 4.350 -0.018 0.000 0.266 123 E C -1.578 174.495 176.600 -0.879 0.000 0.877 123 E CA -0.733 55.291 56.400 -0.626 0.000 0.758 123 E CB 1.297 30.805 29.700 -0.320 0.000 1.170 123 E HN 0.756 nan 8.360 nan 0.000 0.415 124 E N 3.795 123.695 120.200 -0.501 0.000 2.256 124 E HA 0.506 4.846 4.350 -0.018 0.000 0.267 124 E C -1.027 175.416 176.600 -0.263 0.000 0.892 124 E CA -1.142 55.010 56.400 -0.414 0.000 0.775 124 E CB 2.288 31.849 29.700 -0.232 0.000 1.207 124 E HN 0.231 nan 8.360 nan 0.000 0.420 125 K N 2.098 122.292 120.400 -0.343 0.000 2.376 125 K HA 0.385 4.695 4.320 -0.018 0.000 0.257 125 K C -1.510 175.018 176.600 -0.121 0.000 0.939 125 K CA -0.683 55.520 56.287 -0.141 0.000 0.809 125 K CB 1.357 33.688 32.500 -0.282 0.000 1.121 125 K HN 0.440 nan 8.250 nan 0.000 0.425 126 Y N 1.006 121.546 120.300 0.400 0.000 2.446 126 Y HA 0.329 4.869 4.550 -0.018 0.000 0.345 126 Y C -0.790 175.398 175.900 0.481 0.000 0.984 126 Y CA -0.943 57.422 58.100 0.441 0.000 1.058 126 Y CB 1.577 40.379 38.460 0.571 0.000 1.220 126 Y HN 0.475 nan 8.280 nan 0.000 0.455 127 Y N 2.343 122.915 120.300 0.453 0.000 2.338 127 Y HA 0.628 5.168 4.550 -0.016 0.000 0.333 127 Y C -1.451 174.634 175.900 0.308 0.000 0.968 127 Y CA -1.665 56.622 58.100 0.312 0.000 1.123 127 Y CB 1.022 39.614 38.460 0.220 0.000 1.165 127 Y HN 0.708 nan 8.280 nan 0.000 0.452 128 c N 6.279 124.694 118.600 -0.307 0.000 2.321 128 c HA 0.839 5.398 4.570 -0.018 0.000 0.323 128 c C 0.355 174.182 174.090 -0.439 0.000 1.191 128 c CA -0.922 55.283 56.329 -0.206 0.000 1.455 128 c CB -0.417 42.179 42.510 0.144 0.000 2.083 128 c HN 1.012 nan 8.230 nan 0.000 0.442 129 A N 2.254 124.807 122.820 -0.445 0.000 2.354 129 A HA 0.628 4.937 4.320 -0.018 0.000 0.269 129 A C 1.056 178.579 177.584 -0.101 0.000 1.109 129 A CA 0.260 52.130 52.037 -0.277 0.000 0.800 129 A CB 0.437 19.373 19.000 -0.106 0.000 1.045 129 A HN 1.217 nan 8.150 nan 0.000 0.489 130 A N 1.333 124.120 122.820 -0.054 0.000 2.195 130 A HA 0.594 4.903 4.320 -0.018 0.000 0.210 130 A C 0.957 178.541 177.584 0.000 0.000 1.165 130 A CA 1.258 53.288 52.037 -0.012 0.000 0.806 130 A CB -0.297 18.698 19.000 -0.009 0.000 0.847 130 A HN 2.211 nan 8.150 nan 0.000 0.482 131 A N -1.603 121.216 122.820 -0.002 0.000 2.564 131 A HA 0.599 4.908 4.320 -0.018 0.000 0.291 131 A C 0.057 177.642 177.584 0.003 0.000 1.102 131 A CA 0.070 52.109 52.037 0.003 0.000 0.660 131 A CB -0.310 18.694 19.000 0.006 0.000 1.283 131 A HN 0.612 nan 8.150 nan 0.000 0.430 132 T N -1.106 113.445 114.554 -0.004 0.000 2.754 132 T HA 0.713 5.053 4.350 -0.018 0.000 0.286 132 T C 0.891 175.571 174.700 -0.033 0.000 0.997 132 T CA 0.670 62.761 62.100 -0.016 0.000 0.982 132 T CB 0.931 69.787 68.868 -0.019 0.000 1.027 132 T HN 2.734 nan 8.240 nan 0.000 0.529 133 G N -0.488 108.272 108.800 -0.067 0.000 2.549 133 G HA2 -0.121 3.828 3.960 -0.018 0.000 0.404 133 G HA3 -0.121 3.828 3.960 -0.018 0.000 0.404 133 G C 0.183 174.964 174.900 -0.197 0.000 1.292 133 G CA -0.158 44.876 45.100 -0.111 0.000 0.935 133 G HN 0.881 nan 8.290 nan 0.000 0.512 134 L N -1.482 119.561 121.223 -0.300 0.000 2.022 134 L HA 0.350 4.679 4.340 -0.018 0.000 0.204 134 L C 1.047 177.476 176.870 -0.734 0.000 1.076 134 L CA 1.333 55.772 54.840 -0.668 0.000 0.749 134 L CB -0.116 41.448 42.059 -0.825 0.000 0.903 134 L HN 0.423 nan 8.230 nan 0.000 0.439 135 F N 0.810 120.728 119.950 -0.054 0.000 2.523 135 F HA 0.362 4.872 4.527 -0.028 0.000 0.322 135 F C -1.786 174.041 175.800 0.044 0.000 1.361 135 F CA -2.968 55.036 58.000 0.008 0.000 1.151 135 F CB -0.566 38.418 39.000 -0.027 0.000 1.391 135 F HN 0.026 nan 8.300 nan 0.000 0.566 136 P HA 0.304 nan 4.420 nan 0.000 0.275 136 P C -2.658 174.714 177.300 0.121 0.000 1.266 136 P CA -1.392 61.779 63.100 0.119 0.000 0.793 136 P CB 0.244 31.989 31.700 0.075 0.000 1.074 137 P HA 0.099 nan 4.420 nan 0.000 0.268 137 P C -0.181 177.114 177.300 -0.007 0.000 1.208 137 P CA 0.411 63.519 63.100 0.013 0.000 0.777 137 P CB 0.263 31.949 31.700 -0.023 0.000 0.875 138 S N 0.292 115.962 115.700 -0.051 0.000 2.656 138 S HA 0.860 5.319 4.470 -0.018 0.000 0.273 138 S C -1.519 172.959 174.600 -0.202 0.000 1.168 138 S CA -0.835 57.297 58.200 -0.114 0.000 0.817 138 S CB 1.524 64.703 63.200 -0.035 0.000 1.146 138 S HN 0.497 nan 8.310 nan 0.000 0.475 139 A N 0.612 123.304 122.820 -0.213 0.000 2.380 139 A HA 0.910 5.219 4.320 -0.018 0.000 0.315 139 A C -0.452 176.976 177.584 -0.259 0.000 1.101 139 A CA -0.753 51.076 52.037 -0.346 0.000 0.771 139 A CB 1.762 20.576 19.000 -0.311 0.000 1.287 139 A HN 0.906 nan 8.150 nan 0.000 0.436 140 S N -0.014 115.463 115.700 -0.372 0.000 2.521 140 S HA 0.809 5.268 4.470 -0.018 0.000 0.295 140 S C -1.525 172.807 174.600 -0.447 0.000 1.098 140 S CA -0.166 57.980 58.200 -0.090 0.000 0.999 140 S CB 0.678 64.040 63.200 0.271 0.000 1.034 140 S HN 0.442 nan 8.310 nan 0.000 0.483 141 F N 1.611 121.765 119.950 0.340 0.000 2.547 141 F HA 0.457 4.974 4.527 -0.016 0.000 0.316 141 F C 0.234 176.320 175.800 0.478 0.000 1.121 141 F CA -0.620 57.545 58.000 0.276 0.000 0.911 141 F CB 1.564 40.678 39.000 0.189 0.000 1.179 141 F HN 0.586 nan 8.300 nan 0.000 0.443 142 H N 3.195 122.548 119.070 0.471 0.000 2.538 142 H HA 0.736 5.281 4.556 -0.019 0.000 0.353 142 H C -1.276 174.190 175.328 0.230 0.000 1.109 142 H CA -1.182 55.043 56.048 0.295 0.000 1.192 142 H CB 2.246 32.123 29.762 0.192 0.000 1.555 142 H HN 0.367 nan 8.280 nan 0.000 0.518 143 L N 1.984 123.375 121.223 0.280 0.000 2.346 143 L HA 0.432 4.761 4.340 -0.018 0.000 0.274 143 L C -0.118 176.816 176.870 0.106 0.000 1.007 143 L CA -0.422 54.529 54.840 0.184 0.000 0.818 143 L CB 2.223 44.405 42.059 0.204 0.000 1.284 143 L HN 0.635 nan 8.230 nan 0.000 0.424 144 T N 0.520 115.136 114.554 0.103 0.000 2.812 144 T HA 0.286 4.625 4.350 -0.018 0.000 0.282 144 T C -0.648 174.128 174.700 0.128 0.000 0.990 144 T CA -0.476 61.674 62.100 0.083 0.000 0.960 144 T CB 1.047 69.960 68.868 0.074 0.000 0.948 144 T HN 0.634 nan 8.240 nan 0.000 0.438 145 D N 2.330 122.846 120.400 0.194 0.000 2.737 145 D HA -0.199 4.431 4.640 -0.018 0.000 0.233 145 D C 1.265 177.660 176.300 0.158 0.000 1.155 145 D CA 1.963 56.083 54.000 0.199 0.000 0.667 145 D CB -1.240 39.643 40.800 0.137 0.000 1.060 145 D HN 1.268 nan 8.370 nan 0.000 0.427 146 G N -2.347 106.562 108.800 0.182 0.000 2.141 146 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.242 146 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.242 146 G C 0.212 175.160 174.900 0.080 0.000 0.982 146 G CA 0.223 45.406 45.100 0.138 0.000 0.662 146 G HN 0.610 nan 8.290 nan 0.000 0.527 147 V N 0.765 120.726 119.914 0.079 0.000 2.656 147 V HA 0.658 4.768 4.120 -0.018 0.000 0.307 147 V C 0.381 176.506 176.094 0.052 0.000 1.051 147 V CA -1.068 61.258 62.300 0.043 0.000 0.893 147 V CB 1.854 33.703 31.823 0.042 0.000 0.999 147 V HN 0.387 nan 8.190 nan 0.000 0.426 148 L N 4.812 126.044 121.223 0.015 0.000 2.477 148 L HA 0.334 4.663 4.340 -0.018 0.000 0.272 148 L C 1.153 178.073 176.870 0.084 0.000 1.157 148 L CA 1.302 56.169 54.840 0.045 0.000 0.889 148 L CB 1.131 43.179 42.059 -0.019 0.000 1.158 148 L HN 0.949 nan 8.230 nan 0.000 0.473 149 T N 1.378 116.021 114.554 0.148 0.000 3.058 149 T HA 0.235 4.575 4.350 -0.018 0.000 0.278 149 T C -0.331 174.508 174.700 0.232 0.000 0.974 149 T CA -0.198 61.995 62.100 0.154 0.000 0.893 149 T CB -0.304 68.651 68.868 0.144 0.000 1.138 149 T HN 0.415 nan 8.240 nan 0.000 0.529 150 Y N 2.105 122.455 120.300 0.082 0.000 2.482 150 Y HA 0.568 5.107 4.550 -0.018 0.000 0.334 150 Y C -1.613 174.296 175.900 0.015 0.000 1.091 150 Y CA -1.368 56.735 58.100 0.005 0.000 1.027 150 Y CB 1.448 39.838 38.460 -0.116 0.000 1.306 150 Y HN 0.301 nan 8.280 nan 0.000 0.446 151 R N 4.846 125.012 120.500 -0.557 0.000 2.564 151 R HA 0.658 4.987 4.340 -0.018 0.000 0.284 151 R C -2.471 173.548 176.300 -0.468 0.000 1.031 151 R CA -0.974 54.909 56.100 -0.361 0.000 0.904 151 R CB 2.536 32.810 30.300 -0.042 0.000 1.199 151 R HN 0.676 nan 8.270 nan 0.000 0.443 152 Y N 1.868 121.869 120.300 -0.499 0.000 2.571 152 Y HA 0.355 4.894 4.550 -0.019 0.000 0.341 152 Y C -1.963 173.655 175.900 -0.469 0.000 1.076 152 Y CA -0.614 57.254 58.100 -0.386 0.000 1.029 152 Y CB 2.514 40.753 38.460 -0.369 0.000 1.308 152 Y HN 0.899 nan 8.280 nan 0.000 0.461 153 Q N 3.870 122.794 119.800 -1.461 0.000 2.379 153 Q HA 0.564 4.894 4.340 -0.018 0.000 0.278 153 Q C -1.952 173.305 176.000 -1.237 0.000 1.068 153 Q CA -0.965 54.054 55.803 -1.307 0.000 0.816 153 Q CB 2.382 30.263 28.738 -1.429 0.000 1.387 153 Q HN 0.724 nan 8.270 nan 0.000 0.413 154 R N 1.223 121.316 120.500 -0.679 0.000 2.439 154 R HA 0.502 4.831 4.340 -0.018 0.000 0.310 154 R C -0.762 175.413 176.300 -0.208 0.000 0.955 154 R CA -0.068 55.819 56.100 -0.356 0.000 0.853 154 R CB 0.988 31.240 30.300 -0.081 0.000 1.171 154 R HN 0.969 nan 8.270 nan 0.000 0.449 155 S N 2.046 117.645 115.700 -0.168 0.000 3.445 155 S HA -0.178 4.282 4.470 -0.018 0.000 0.319 155 S C 0.330 174.871 174.600 -0.100 0.000 1.209 155 S CA 0.512 58.652 58.200 -0.100 0.000 0.934 155 S CB -1.316 61.857 63.200 -0.046 0.000 0.999 155 S HN 0.579 nan 8.310 nan 0.000 0.582 156 L N 1.568 122.702 121.223 -0.149 0.000 2.456 156 L HA 0.166 4.495 4.340 -0.018 0.000 0.272 156 L C 1.223 178.051 176.870 -0.069 0.000 1.189 156 L CA 0.318 55.093 54.840 -0.108 0.000 0.846 156 L CB 0.425 42.396 42.059 -0.146 0.000 1.111 156 L HN 0.185 nan 8.230 nan 0.000 0.475 157 T N 0.000 114.530 114.554 -0.040 0.000 3.816 157 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 157 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 157 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 157 T HN 0.000 nan 8.240 nan 0.000 0.658