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 3knm_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.048 0.000 1.302 2 K N 0.868 121.132 120.400 -0.227 0.000 2.583 2 K HA 0.343 4.663 4.320 0.000 0.000 0.260 2 K C -0.554 175.582 176.600 -0.774 0.000 0.931 2 K CA -0.318 55.703 56.287 -0.443 0.000 0.849 2 K CB 2.037 34.239 32.500 -0.497 0.000 1.347 2 K HN 0.760 nan 8.250 nan 0.000 0.425 3 T N -0.711 113.487 114.554 -0.594 0.000 3.054 3 T HA 0.008 4.358 4.350 0.000 0.000 0.255 3 T C 0.995 175.688 174.700 -0.011 0.000 1.035 3 T CA 0.189 62.101 62.100 -0.315 0.000 0.941 3 T CB -0.507 68.327 68.868 -0.056 0.000 1.026 3 T HN 0.675 nan 8.240 nan 0.000 0.533 4 Y N 0.505 120.806 120.300 0.001 0.000 2.868 4 Y HA -0.374 4.176 4.550 0.000 0.000 0.500 4 Y C 1.273 177.172 175.900 -0.001 0.000 0.871 4 Y CA 0.070 58.173 58.100 0.005 0.000 3.273 4 Y CB -2.318 36.149 38.460 0.011 0.000 0.727 4 Y HN 0.260 nan 8.280 nan 0.000 0.564 5 V N 5.652 125.748 119.914 0.302 0.000 2.901 5 V HA -0.063 4.057 4.120 0.000 0.000 0.290 5 V C -0.789 175.347 176.094 0.070 0.000 1.326 5 V CA -0.470 61.905 62.300 0.125 0.000 1.395 5 V CB 0.482 32.359 31.823 0.090 0.000 0.849 5 V HN 0.521 nan 8.190 nan 0.000 0.504 6 P HA 0.409 nan 4.420 nan 0.000 0.280 6 P C -0.831 176.481 177.300 0.019 0.000 1.272 6 P CA -0.693 62.426 63.100 0.032 0.000 0.819 6 P CB 1.185 32.903 31.700 0.030 0.000 1.122 7 K N -0.432 119.982 120.400 0.022 0.000 2.520 7 K HA 0.230 4.550 4.320 0.000 0.000 0.256 7 K C 0.591 177.204 176.600 0.021 0.000 1.033 7 K CA -0.746 55.552 56.287 0.019 0.000 1.007 7 K CB 0.195 32.707 32.500 0.020 0.000 1.330 7 K HN 0.409 nan 8.250 nan 0.000 0.507 8 Q N 1.422 121.236 119.800 0.023 0.000 2.255 8 Q HA 0.039 4.379 4.340 0.000 0.000 0.280 8 Q C -0.715 175.311 176.000 0.042 0.000 1.068 8 Q CA -0.081 55.740 55.803 0.031 0.000 0.911 8 Q CB 0.608 29.366 28.738 0.033 0.000 1.157 8 Q HN 0.205 nan 8.270 nan 0.000 0.380 9 V N 3.218 123.163 119.914 0.051 0.000 2.732 9 V HA 0.054 4.174 4.120 0.000 0.000 0.297 9 V C 0.126 176.271 176.094 0.086 0.000 1.060 9 V CA -0.326 62.014 62.300 0.067 0.000 1.038 9 V CB 1.575 33.442 31.823 0.073 0.000 1.003 9 V HN 0.675 nan 8.190 nan 0.000 0.481 10 E N 6.235 126.487 120.200 0.087 0.000 2.130 10 E HA 0.316 4.666 4.350 0.000 0.000 0.284 10 E C -2.218 174.465 176.600 0.138 0.000 1.018 10 E CA -2.034 54.425 56.400 0.098 0.000 0.817 10 E CB 0.730 30.474 29.700 0.073 0.000 1.078 10 E HN 0.477 nan 8.360 nan 0.000 0.396 11 P HA 0.068 nan 4.420 nan 0.000 0.263 11 P C -0.633 176.838 177.300 0.285 0.000 1.195 11 P CA -0.215 63.052 63.100 0.278 0.000 0.762 11 P CB 0.683 32.622 31.700 0.398 0.000 0.799 12 R N 3.068 123.724 120.500 0.260 0.000 2.349 12 R HA 0.358 4.698 4.340 0.000 0.000 0.299 12 R C -1.119 175.348 176.300 0.278 0.000 1.027 12 R CA -0.194 56.049 56.100 0.239 0.000 0.958 12 R CB 0.377 30.771 30.300 0.156 0.000 1.047 12 R HN 0.461 nan 8.270 nan 0.000 0.468 13 W N 4.844 126.167 121.300 0.037 0.000 2.282 13 W HA 0.349 5.009 4.660 0.000 0.000 0.322 13 W C -0.703 175.829 176.519 0.021 0.000 1.011 13 W CA -0.479 56.884 57.345 0.030 0.000 1.392 13 W CB 1.151 30.582 29.460 -0.047 0.000 1.215 13 W HN 0.190 nan 8.180 nan 0.000 0.394 14 V N 5.616 125.601 119.914 0.118 0.000 2.686 14 V HA 0.370 4.490 4.120 0.000 0.000 0.295 14 V C -0.058 176.049 176.094 0.021 0.000 1.057 14 V CA -0.990 61.348 62.300 0.062 0.000 1.012 14 V CB 1.473 33.314 31.823 0.031 0.000 1.006 14 V HN 0.234 nan 8.190 nan 0.000 0.477 15 L N 5.710 126.933 121.223 -0.000 0.000 2.346 15 L HA 0.702 5.042 4.340 0.000 0.000 0.274 15 L C -0.832 176.024 176.870 -0.025 0.000 1.007 15 L CA -0.523 54.285 54.840 -0.053 0.000 0.818 15 L CB 1.477 43.484 42.059 -0.087 0.000 1.284 15 L HN 0.781 nan 8.230 nan 0.000 0.424 16 I N 4.014 124.571 120.570 -0.022 0.000 2.563 16 I HA 0.220 4.390 4.170 0.000 0.000 0.285 16 I C -0.985 175.138 176.117 0.011 0.000 1.123 16 I CA -0.455 60.843 61.300 -0.002 0.000 1.059 16 I CB 1.715 39.713 38.000 -0.003 0.000 1.229 16 I HN 0.575 nan 8.210 nan 0.000 0.442 17 D N 6.766 127.176 120.400 0.017 0.000 2.441 17 D HA 0.216 4.856 4.640 0.000 0.000 0.243 17 D C 1.234 177.551 176.300 0.028 0.000 1.257 17 D CA 0.638 54.655 54.000 0.028 0.000 1.027 17 D CB 1.333 42.149 40.800 0.027 0.000 1.084 17 D HN 0.700 nan 8.370 nan 0.000 0.514 18 A N 3.923 126.764 122.820 0.034 0.000 1.915 18 A HA -0.301 4.019 4.320 0.000 0.000 0.220 18 A C 1.619 179.221 177.584 0.030 0.000 1.198 18 A CA 2.279 54.336 52.037 0.032 0.000 0.647 18 A CB -0.535 18.489 19.000 0.040 0.000 0.825 18 A HN 0.692 nan 8.150 nan 0.000 0.456 19 E N -2.437 117.784 120.200 0.035 0.000 3.521 19 E HA -0.296 4.054 4.350 0.000 0.000 0.476 19 E C 1.178 177.795 176.600 0.027 0.000 1.646 19 E CA 2.977 59.396 56.400 0.031 0.000 1.182 19 E CB -1.678 28.038 29.700 0.027 0.000 1.215 19 E HN 0.738 nan 8.360 nan 0.000 0.404 20 G N 0.345 109.158 108.800 0.022 0.000 3.277 20 G HA2 0.167 4.127 3.960 0.000 0.000 0.243 20 G HA3 0.167 4.127 3.960 0.000 0.000 0.243 20 G C 0.055 174.965 174.900 0.017 0.000 1.107 20 G CA 0.259 45.370 45.100 0.019 0.000 0.771 20 G HN 0.254 nan 8.290 nan 0.000 0.544 21 K N 1.296 121.707 120.400 0.018 0.000 2.414 21 K HA 0.222 4.542 4.320 0.000 0.000 0.272 21 K C -0.004 176.606 176.600 0.017 0.000 0.993 21 K CA -0.010 56.286 56.287 0.016 0.000 0.964 21 K CB 0.361 32.870 32.500 0.015 0.000 0.925 21 K HN 0.043 nan 8.250 nan 0.000 0.487 22 T N 5.023 119.586 114.554 0.014 0.000 2.751 22 T HA 0.124 4.474 4.350 0.000 0.000 0.290 22 T C 0.320 175.032 174.700 0.020 0.000 0.919 22 T CA -0.532 61.578 62.100 0.015 0.000 1.136 22 T CB -0.305 68.570 68.868 0.011 0.000 0.875 22 T HN 0.509 nan 8.240 nan 0.000 0.532 23 L N 1.844 123.083 121.223 0.027 0.000 2.514 23 L HA 0.463 4.803 4.340 0.000 0.000 0.280 23 L C 1.062 177.951 176.870 0.032 0.000 1.223 23 L CA 0.376 55.237 54.840 0.035 0.000 0.864 23 L CB -0.361 41.730 42.059 0.052 0.000 1.118 23 L HN 0.812 nan 8.230 nan 0.000 0.494 24 G N 2.373 111.192 108.800 0.032 0.000 4.686 24 G HA2 -0.280 3.680 3.960 0.000 0.000 0.235 24 G HA3 -0.280 3.680 3.960 0.000 0.000 0.235 24 G C 1.138 176.047 174.900 0.015 0.000 1.589 24 G CA 0.167 45.283 45.100 0.027 0.000 1.172 24 G HN 0.679 nan 8.290 nan 0.000 0.660 25 R N 0.503 121.010 120.500 0.011 0.000 2.112 25 R HA -0.075 4.265 4.340 0.000 0.000 0.242 25 R C 2.686 178.989 176.300 0.005 0.000 1.137 25 R CA 2.279 58.383 56.100 0.006 0.000 0.944 25 R CB -1.247 29.056 30.300 0.006 0.000 0.857 25 R HN 0.722 nan 8.270 nan 0.000 0.435 26 L N 0.325 121.553 121.223 0.009 0.000 1.988 26 L HA -0.014 4.326 4.340 0.000 0.000 0.207 26 L C 2.195 179.067 176.870 0.003 0.000 1.071 26 L CA 2.315 57.159 54.840 0.007 0.000 0.744 26 L CB -1.220 40.846 42.059 0.011 0.000 0.893 26 L HN 0.180 nan 8.230 nan 0.000 0.433 27 A N -0.429 122.397 122.820 0.009 0.000 1.882 27 A HA -0.438 3.882 4.320 0.000 0.000 0.220 27 A C 2.485 180.065 177.584 -0.006 0.000 1.253 27 A CA 3.988 56.029 52.037 0.007 0.000 0.664 27 A CB -1.914 17.101 19.000 0.024 0.000 0.838 27 A HN 0.726 nan 8.150 nan 0.000 0.460 28 T N -0.909 113.641 114.554 -0.006 0.000 2.653 28 T HA -0.350 4.000 4.350 0.000 0.000 0.267 28 T C 1.776 176.457 174.700 -0.032 0.000 1.037 28 T CA 2.504 64.592 62.100 -0.020 0.000 1.159 28 T CB -0.639 68.217 68.868 -0.020 0.000 0.859 28 T HN 0.650 nan 8.240 nan 0.000 0.449 29 K N 0.626 121.013 120.400 -0.022 0.000 1.991 29 K HA -0.024 4.296 4.320 0.000 0.000 0.212 29 K C 2.415 178.999 176.600 -0.027 0.000 1.049 29 K CA 1.989 58.266 56.287 -0.018 0.000 0.932 29 K CB -0.577 31.921 32.500 -0.004 0.000 0.717 29 K HN 0.441 nan 8.250 nan 0.000 0.441 30 I N 1.326 121.879 120.570 -0.028 0.000 2.236 30 I HA -0.355 3.815 4.170 0.000 0.000 0.249 30 I C 2.543 178.618 176.117 -0.069 0.000 1.102 30 I CA 1.346 62.618 61.300 -0.046 0.000 1.365 30 I CB -0.455 37.516 38.000 -0.049 0.000 1.051 30 I HN 0.246 nan 8.210 nan 0.000 0.420 31 A N 0.358 123.141 122.820 -0.062 0.000 1.872 31 A HA -0.152 4.168 4.320 0.000 0.000 0.214 31 A C 2.376 179.894 177.584 -0.109 0.000 1.187 31 A CA 2.107 54.101 52.037 -0.073 0.000 0.614 31 A CB -1.042 17.926 19.000 -0.052 0.000 0.826 31 A HN 0.392 nan 8.150 nan 0.000 0.442 32 T N 0.431 114.914 114.554 -0.118 0.000 2.803 32 T HA -0.111 4.239 4.350 0.000 0.000 0.269 32 T C 1.602 176.153 174.700 -0.249 0.000 1.052 32 T CA 1.541 63.533 62.100 -0.180 0.000 1.136 32 T CB -0.284 68.503 68.868 -0.136 0.000 0.864 32 T HN 0.202 nan 8.240 nan 0.000 0.467 33 L N -0.066 121.073 121.223 -0.140 0.000 2.179 33 L HA 0.166 4.506 4.340 0.000 0.000 0.208 33 L C 2.102 178.885 176.870 -0.146 0.000 1.096 33 L CA 0.836 55.616 54.840 -0.099 0.000 0.779 33 L CB -0.770 41.322 42.059 0.055 0.000 0.922 33 L HN 0.161 nan 8.230 nan 0.000 0.443 34 L N -0.809 120.329 121.223 -0.143 0.000 2.141 34 L HA -0.063 4.277 4.340 0.000 0.000 0.209 34 L C 1.239 178.034 176.870 -0.125 0.000 1.094 34 L CA 1.250 55.996 54.840 -0.157 0.000 0.763 34 L CB -0.392 41.578 42.059 -0.149 0.000 0.908 34 L HN 0.198 nan 8.230 nan 0.000 0.437 35 R N -1.403 119.035 120.500 -0.103 0.000 2.598 35 R HA 0.532 4.872 4.340 0.000 0.000 0.279 35 R C 0.375 176.673 176.300 -0.003 0.000 0.984 35 R CA -0.293 55.837 56.100 0.050 0.000 0.999 35 R CB 0.301 30.673 30.300 0.120 0.000 1.114 35 R HN 0.044 nan 8.270 nan 0.000 0.493 36 G N 1.592 110.541 108.800 0.247 0.000 2.778 36 G HA2 -0.010 3.950 3.960 0.000 0.000 0.287 36 G HA3 -0.010 3.950 3.960 0.000 0.000 0.287 36 G C 0.367 175.420 174.900 0.255 0.000 0.747 36 G CA 0.018 45.235 45.100 0.195 0.000 1.961 36 G HN 0.424 nan 8.290 nan 0.000 0.539 37 K N 0.292 120.549 120.400 -0.238 0.000 2.399 37 K HA 0.092 4.412 4.320 0.000 0.000 0.196 37 K C 1.640 178.132 176.600 -0.180 0.000 1.103 37 K CA 0.344 56.425 56.287 -0.344 0.000 0.986 37 K CB 0.349 32.562 32.500 -0.478 0.000 0.952 37 K HN 0.607 nan 8.250 nan 0.000 0.541 38 H N -1.657 117.399 119.070 -0.023 0.000 2.551 38 H HA 0.366 4.922 4.556 0.000 0.000 0.271 38 H C -0.444 174.898 175.328 0.023 0.000 0.984 38 H CA -0.371 55.668 56.048 -0.015 0.000 1.164 38 H CB -0.198 29.556 29.762 -0.014 0.000 1.437 38 H HN -0.172 nan 8.280 nan 0.000 0.550 39 R N 2.148 122.877 120.500 0.381 0.000 2.312 39 R HA 0.224 4.565 4.340 0.000 0.000 0.311 39 R C -1.900 174.511 176.300 0.186 0.000 1.004 39 R CA -1.865 54.400 56.100 0.275 0.000 0.902 39 R CB 0.869 31.331 30.300 0.271 0.000 1.073 39 R HN 0.127 nan 8.270 nan 0.000 0.457 40 P HA -0.068 nan 4.420 nan 0.000 0.252 40 P C -0.290 177.085 177.300 0.124 0.000 1.265 40 P CA 0.650 63.818 63.100 0.113 0.000 0.775 40 P CB 0.400 32.149 31.700 0.082 0.000 1.128 41 D N -1.031 119.456 120.400 0.145 0.000 2.197 41 D HA -0.069 4.571 4.640 0.000 0.000 0.212 41 D C 0.739 177.109 176.300 0.115 0.000 0.963 41 D CA 0.048 54.116 54.000 0.114 0.000 0.864 41 D CB -0.452 40.410 40.800 0.103 0.000 1.009 41 D HN 0.213 nan 8.370 nan 0.000 0.479 42 W N 3.198 124.491 121.300 -0.012 0.000 2.381 42 W HA -0.229 4.431 4.660 0.000 0.000 0.345 42 W C -1.171 175.317 176.519 -0.051 0.000 0.716 42 W CA 0.801 58.122 57.345 -0.040 0.000 0.666 42 W CB -0.445 28.983 29.460 -0.053 0.000 0.993 42 W HN -0.127 nan 8.180 nan 0.000 0.539 43 T N 8.619 122.676 114.554 -0.827 0.000 2.847 43 T HA 0.185 4.535 4.350 0.000 0.000 0.291 43 T C -0.817 173.145 174.700 -1.230 0.000 0.998 43 T CA -1.007 60.629 62.100 -0.774 0.000 0.967 43 T CB 1.847 70.497 68.868 -0.363 0.000 0.954 43 T HN 0.293 nan 8.240 nan 0.000 0.441 44 P HA -0.118 nan 4.420 nan 0.000 0.221 44 P C 0.320 177.333 177.300 -0.478 0.000 1.145 44 P CA 1.057 63.568 63.100 -0.982 0.000 0.795 44 P CB -0.009 31.500 31.700 -0.319 0.000 0.775 45 N N -0.880 117.603 118.700 -0.362 0.000 2.839 45 N HA 0.253 4.993 4.740 0.000 0.000 0.314 45 N C 0.320 175.725 175.510 -0.176 0.000 1.449 45 N CA -0.681 52.246 53.050 -0.204 0.000 1.050 45 N CB 0.791 39.197 38.487 -0.135 0.000 1.364 45 N HN -0.048 nan 8.380 nan 0.000 0.512 46 V N -1.113 118.683 119.914 -0.198 0.000 3.264 46 V HA 0.537 4.657 4.120 0.000 0.000 0.212 46 V C -0.895 175.139 176.094 -0.099 0.000 1.617 46 V CA 0.585 62.807 62.300 -0.130 0.000 1.064 46 V CB -0.310 31.437 31.823 -0.128 0.000 1.059 46 V HN 0.711 nan 8.190 nan 0.000 0.482 47 A N 0.860 123.607 122.820 -0.120 0.000 2.373 47 A HA -0.013 4.307 4.320 0.000 0.000 0.436 47 A C -0.195 177.368 177.584 -0.034 0.000 0.942 47 A CA 0.862 52.857 52.037 -0.071 0.000 0.563 47 A CB -2.000 16.961 19.000 -0.065 0.000 2.406 47 A HN 0.966 nan 8.150 nan 0.000 0.385 48 M N 1.506 121.099 119.600 -0.012 0.000 2.279 48 M HA 0.333 4.813 4.480 0.000 0.000 0.299 48 M C 1.308 177.643 176.300 0.057 0.000 0.970 48 M CA 0.713 56.037 55.300 0.041 0.000 1.065 48 M CB 0.325 32.957 32.600 0.054 0.000 1.669 48 M HN 1.459 nan 8.290 nan 0.000 0.582 49 G N 1.783 110.591 108.800 0.012 0.000 2.224 49 G HA2 0.109 4.069 3.960 0.000 0.000 0.239 49 G HA3 0.109 4.069 3.960 0.000 0.000 0.239 49 G C -0.384 174.485 174.900 -0.052 0.000 1.240 49 G CA -0.223 44.857 45.100 -0.033 0.000 0.896 49 G HN 0.235 nan 8.290 nan 0.000 0.496 50 D N 0.552 120.971 120.400 0.032 0.000 2.341 50 D HA -0.028 4.612 4.640 0.000 0.000 0.233 50 D C 0.037 176.259 176.300 -0.129 0.000 1.270 50 D CA 0.725 54.759 54.000 0.056 0.000 0.883 50 D CB 0.242 41.114 40.800 0.119 0.000 1.207 50 D HN 0.210 nan 8.370 nan 0.000 0.471 51 F N 0.399 120.099 119.950 -0.417 0.000 2.309 51 F HA 0.213 4.741 4.527 0.000 0.000 0.366 51 F C 0.002 175.447 175.800 -0.592 0.000 1.104 51 F CA -0.698 56.865 58.000 -0.729 0.000 1.179 51 F CB 0.541 38.535 39.000 -1.676 0.000 1.437 51 F HN -0.122 nan 8.300 nan 0.000 0.528 52 V N 4.152 123.915 119.914 -0.253 0.000 2.555 52 V HA 0.183 4.303 4.120 0.000 0.000 0.286 52 V C 0.085 176.076 176.094 -0.171 0.000 1.044 52 V CA -0.464 61.737 62.300 -0.165 0.000 1.026 52 V CB 1.214 32.963 31.823 -0.124 0.000 0.981 52 V HN 0.280 nan 8.190 nan 0.000 0.480 53 V N 6.092 125.946 119.914 -0.099 0.000 2.304 53 V HA 0.289 4.409 4.120 0.000 0.000 0.278 53 V C -0.056 176.040 176.094 0.004 0.000 1.018 53 V CA -0.519 61.760 62.300 -0.035 0.000 0.814 53 V CB 1.559 33.370 31.823 -0.020 0.000 1.021 53 V HN 0.631 nan 8.190 nan 0.000 0.440 54 V N 5.813 125.749 119.914 0.036 0.000 2.498 54 V HA 0.438 4.558 4.120 0.000 0.000 0.279 54 V C 0.196 176.373 176.094 0.138 0.000 1.048 54 V CA -0.212 62.119 62.300 0.051 0.000 0.967 54 V CB 1.680 33.515 31.823 0.020 0.000 0.988 54 V HN 0.569 nan 8.190 nan 0.000 0.473 55 V N 4.981 124.962 119.914 0.110 0.000 2.919 55 V HA 0.526 4.647 4.120 0.000 0.000 0.316 55 V C 0.454 176.618 176.094 0.118 0.000 1.077 55 V CA -0.696 61.695 62.300 0.153 0.000 0.977 55 V CB 1.593 33.485 31.823 0.114 0.000 1.039 55 V HN 1.097 nan 8.190 nan 0.000 0.441 56 N N 2.353 121.132 118.700 0.132 0.000 2.614 56 N HA -0.178 4.562 4.740 0.000 0.000 0.276 56 N C 0.267 175.827 175.510 0.083 0.000 1.119 56 N CA 0.351 53.459 53.050 0.098 0.000 0.742 56 N CB -0.278 38.253 38.487 0.073 0.000 0.900 56 N HN 1.037 nan 8.380 nan 0.000 0.549 57 A N 2.410 125.284 122.820 0.090 0.000 2.911 57 A HA 0.276 4.596 4.320 0.000 0.000 0.202 57 A C 0.564 178.185 177.584 0.061 0.000 2.026 57 A CA 0.930 53.008 52.037 0.069 0.000 0.923 57 A CB -0.096 18.943 19.000 0.065 0.000 1.859 57 A HN 0.835 nan 8.150 nan 0.000 0.782 58 D N -2.779 117.656 120.400 0.058 0.000 6.755 58 D HA -0.283 4.357 4.640 0.000 0.000 0.329 58 D C -0.009 176.317 176.300 0.043 0.000 2.685 58 D CA 1.194 55.225 54.000 0.051 0.000 1.424 58 D CB -0.368 40.462 40.800 0.049 0.000 1.200 58 D HN 0.772 nan 8.370 nan 0.000 1.308 59 K N -1.810 118.611 120.400 0.036 0.000 3.870 59 K HA -0.264 4.056 4.320 0.000 0.000 0.370 59 K C 0.986 177.604 176.600 0.029 0.000 0.607 59 K CA 2.058 58.363 56.287 0.030 0.000 1.617 59 K CB -2.350 30.169 32.500 0.032 0.000 1.221 59 K HN 0.796 nan 8.250 nan 0.000 0.485 60 I N 2.261 122.851 120.570 0.034 0.000 2.906 60 I HA -0.057 4.113 4.170 0.000 0.000 0.301 60 I C 0.869 177.003 176.117 0.028 0.000 1.221 60 I CA 0.202 61.521 61.300 0.032 0.000 1.435 60 I CB 0.013 38.036 38.000 0.039 0.000 1.345 60 I HN 0.009 nan 8.210 nan 0.000 0.558 61 R N 4.588 125.101 120.500 0.022 0.000 2.543 61 R HA 0.714 5.054 4.340 0.000 0.000 0.268 61 R C -0.526 175.783 176.300 0.015 0.000 1.067 61 R CA -0.881 55.228 56.100 0.016 0.000 1.142 61 R CB 1.936 32.244 30.300 0.012 0.000 1.110 61 R HN 0.634 nan 8.270 nan 0.000 0.549 62 V N 0.475 120.393 119.914 0.008 0.000 3.007 62 V HA 0.385 4.505 4.120 0.000 0.000 0.311 62 V C 0.087 176.179 176.094 -0.004 0.000 1.120 62 V CA -0.381 61.920 62.300 0.001 0.000 0.980 62 V CB 2.622 34.442 31.823 -0.005 0.000 1.033 62 V HN 0.920 nan 8.190 nan 0.000 0.429 63 T N 2.667 117.217 114.554 -0.008 0.000 3.133 63 T HA 0.501 4.851 4.350 0.000 0.000 0.329 63 T C 1.085 175.777 174.700 -0.013 0.000 1.248 63 T CA 0.338 62.433 62.100 -0.008 0.000 0.933 63 T CB -0.062 68.801 68.868 -0.008 0.000 1.943 63 T HN 1.550 nan 8.240 nan 0.000 0.572 64 G N 1.560 110.352 108.800 -0.013 0.000 2.607 64 G HA2 -0.342 3.618 3.960 0.000 0.000 0.664 64 G HA3 -0.342 3.618 3.960 0.000 0.000 0.664 64 G C 0.036 174.925 174.900 -0.018 0.000 1.264 64 G CA 1.260 46.350 45.100 -0.015 0.000 0.906 64 G HN 0.859 nan 8.290 nan 0.000 0.599 65 K N 0.110 120.496 120.400 -0.022 0.000 2.981 65 K HA 0.421 4.741 4.320 0.000 0.000 0.213 65 K C 1.261 177.840 176.600 -0.036 0.000 1.154 65 K CA -0.190 56.083 56.287 -0.025 0.000 1.111 65 K CB 0.988 33.475 32.500 -0.022 0.000 0.975 65 K HN 0.436 nan 8.250 nan 0.000 0.462 66 K N 0.826 121.202 120.400 -0.041 0.000 1.991 66 K HA -0.146 4.175 4.320 0.000 0.000 0.212 66 K C 1.460 178.015 176.600 -0.075 0.000 1.049 66 K CA 1.525 57.774 56.287 -0.062 0.000 0.932 66 K CB -0.448 32.016 32.500 -0.060 0.000 0.717 66 K HN 0.094 nan 8.250 nan 0.000 0.441 67 L N 1.651 122.841 121.223 -0.055 0.000 2.230 67 L HA -0.262 4.078 4.340 0.000 0.000 0.217 67 L C 2.017 178.854 176.870 -0.054 0.000 1.090 67 L CA 1.744 56.554 54.840 -0.050 0.000 0.771 67 L CB -0.921 41.123 42.059 -0.024 0.000 0.892 67 L HN 0.185 nan 8.230 nan 0.000 0.438 68 E N -0.139 120.031 120.200 -0.049 0.000 2.065 68 E HA -0.049 4.301 4.350 0.000 0.000 0.191 68 E C 2.158 178.723 176.600 -0.057 0.000 0.960 68 E CA 0.791 57.165 56.400 -0.043 0.000 0.824 68 E CB -0.301 29.380 29.700 -0.031 0.000 0.793 68 E HN 0.640 nan 8.360 nan 0.000 0.459 69 Q N 0.844 120.606 119.800 -0.063 0.000 2.432 69 Q HA 0.015 4.355 4.340 0.000 0.000 0.205 69 Q C 0.537 176.475 176.000 -0.105 0.000 0.945 69 Q CA 0.212 55.974 55.803 -0.069 0.000 0.924 69 Q CB 0.105 28.811 28.738 -0.053 0.000 1.016 69 Q HN -0.144 nan 8.270 nan 0.000 0.503 70 K N 1.811 122.121 120.400 -0.151 0.000 2.316 70 K HA 0.213 4.534 4.320 0.000 0.000 0.289 70 K C -1.084 175.323 176.600 -0.321 0.000 1.070 70 K CA 0.205 56.340 56.287 -0.253 0.000 0.928 70 K CB 0.263 32.570 32.500 -0.322 0.000 1.039 70 K HN -0.037 nan 8.250 nan 0.000 0.480 71 I N 5.920 126.323 120.570 -0.279 0.000 2.389 71 I HA 0.224 4.394 4.170 0.000 0.000 0.288 71 I C -0.733 175.285 176.117 -0.166 0.000 0.999 71 I CA -0.958 60.220 61.300 -0.203 0.000 1.129 71 I CB 1.152 39.106 38.000 -0.077 0.000 1.288 71 I HN 0.594 nan 8.210 nan 0.000 0.444 72 Y N 3.984 124.266 120.300 -0.030 0.000 2.313 72 Y HA 0.379 4.929 4.550 0.000 0.000 0.332 72 Y C 0.664 176.579 175.900 0.025 0.000 1.071 72 Y CA -0.706 57.374 58.100 -0.032 0.000 1.169 72 Y CB 1.770 40.190 38.460 -0.067 0.000 1.192 72 Y HN 0.451 nan 8.280 nan 0.000 0.487 73 T N 1.976 116.665 114.554 0.224 0.000 2.890 73 T HA 0.547 4.897 4.350 0.000 0.000 0.295 73 T C -0.598 174.195 174.700 0.155 0.000 0.993 73 T CA -1.150 61.045 62.100 0.158 0.000 0.979 73 T CB 0.925 69.866 68.868 0.121 0.000 0.967 73 T HN 0.567 nan 8.240 nan 0.000 0.441 74 R N 1.911 122.493 120.500 0.136 0.000 2.532 74 R HA 0.535 4.875 4.340 0.000 0.000 0.272 74 R C -1.373 175.033 176.300 0.176 0.000 1.032 74 R CA -0.968 55.208 56.100 0.127 0.000 1.089 74 R CB 1.181 31.527 30.300 0.077 0.000 1.098 74 R HN 0.766 nan 8.270 nan 0.000 0.526 75 Y N 0.950 121.272 120.300 0.036 0.000 2.333 75 Y HA 0.187 4.737 4.550 0.000 0.000 0.324 75 Y C -0.695 175.235 175.900 0.051 0.000 1.033 75 Y CA -0.619 57.506 58.100 0.042 0.000 1.224 75 Y CB 1.128 39.608 38.460 0.034 0.000 1.120 75 Y HN 0.728 nan 8.280 nan 0.000 0.457 76 S N 2.277 117.715 115.700 -0.436 0.000 2.603 76 S HA 0.308 4.778 4.470 0.000 0.000 0.268 76 S C 1.402 175.625 174.600 -0.630 0.000 1.317 76 S CA -0.231 57.785 58.200 -0.307 0.000 1.012 76 S CB 1.424 64.551 63.200 -0.122 0.000 0.926 76 S HN 1.049 nan 8.310 nan 0.000 0.539 77 G N -0.173 108.499 108.800 -0.214 0.000 2.479 77 G HA2 -0.064 3.896 3.960 0.000 0.000 0.220 77 G HA3 -0.064 3.896 3.960 0.000 0.000 0.220 77 G C 0.092 174.804 174.900 -0.313 0.000 1.115 77 G CA 0.567 45.520 45.100 -0.244 0.000 0.757 77 G HN 0.672 nan 8.290 nan 0.000 0.560 78 Y N 0.849 120.973 120.300 -0.293 0.000 2.330 78 Y HA 0.352 4.902 4.550 0.000 0.000 0.341 78 Y C -1.786 174.047 175.900 -0.112 0.000 1.278 78 Y CA -2.393 55.611 58.100 -0.159 0.000 1.453 78 Y CB -0.011 38.374 38.460 -0.126 0.000 1.342 78 Y HN -0.093 nan 8.280 nan 0.000 0.590 79 P HA 0.202 nan 4.420 nan 0.000 0.276 79 P C 0.471 177.834 177.300 0.106 0.000 1.230 79 P CA 0.929 64.104 63.100 0.125 0.000 0.776 79 P CB 0.843 32.601 31.700 0.096 0.000 0.888 80 G N 2.708 111.579 108.800 0.119 0.000 2.179 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 80 G C 1.135 176.081 174.900 0.077 0.000 0.977 80 G CA 0.118 45.272 45.100 0.089 0.000 0.641 80 G HN 0.797 nan 8.290 nan 0.000 0.533 81 G N -0.376 108.453 108.800 0.049 0.000 2.894 81 G HA2 0.266 4.226 3.960 0.000 0.000 0.203 81 G HA3 0.266 4.226 3.960 0.000 0.000 0.203 81 G C 0.591 175.510 174.900 0.031 0.000 1.173 81 G CA 0.769 45.821 45.100 -0.080 0.000 0.854 81 G HN 0.977 nan 8.290 nan 0.000 0.510 82 L N 0.672 121.998 121.223 0.172 0.000 2.260 82 L HA 0.438 4.778 4.340 0.000 0.000 0.289 82 L C -0.360 176.575 176.870 0.108 0.000 1.057 82 L CA -0.714 54.249 54.840 0.205 0.000 0.811 82 L CB 0.918 43.093 42.059 0.192 0.000 1.184 82 L HN -0.221 nan 8.230 nan 0.000 0.429 83 K N 5.536 125.994 120.400 0.097 0.000 2.334 83 K HA 0.335 4.655 4.320 0.000 0.000 0.265 83 K C -0.688 175.961 176.600 0.081 0.000 1.039 83 K CA -0.482 55.846 56.287 0.069 0.000 0.920 83 K CB 1.114 33.644 32.500 0.051 0.000 1.160 83 K HN 0.580 nan 8.250 nan 0.000 0.451 84 K N 3.570 124.011 120.400 0.068 0.000 2.143 84 K HA 0.533 4.853 4.320 0.000 0.000 0.272 84 K C 0.100 176.738 176.600 0.064 0.000 1.001 84 K CA -0.460 55.867 56.287 0.067 0.000 0.915 84 K CB 1.024 33.551 32.500 0.046 0.000 1.047 84 K HN 0.449 nan 8.250 nan 0.000 0.458 85 I N 1.067 121.684 120.570 0.078 0.000 2.607 85 I HA 0.395 4.565 4.170 0.000 0.000 0.290 85 I C -2.652 173.488 176.117 0.038 0.000 1.129 85 I CA -2.677 58.670 61.300 0.078 0.000 1.042 85 I CB 2.199 40.278 38.000 0.130 0.000 1.242 85 I HN 0.412 nan 8.210 nan 0.000 0.421 86 P HA 0.198 nan 4.420 nan 0.000 0.279 86 P C 0.711 177.978 177.300 -0.055 0.000 1.252 86 P CA -0.570 62.491 63.100 -0.064 0.000 0.811 86 P CB 2.150 33.825 31.700 -0.041 0.000 1.035 87 L N 1.301 122.437 121.223 -0.144 0.000 1.971 87 L HA -0.237 4.103 4.340 0.000 0.000 0.215 87 L C 2.416 179.292 176.870 0.009 0.000 1.072 87 L CA 2.158 56.947 54.840 -0.085 0.000 0.758 87 L CB -0.713 41.270 42.059 -0.128 0.000 0.889 87 L HN 0.504 nan 8.230 nan 0.000 0.433 88 E N -0.534 119.660 120.200 -0.010 0.000 2.136 88 E HA -0.312 4.038 4.350 0.000 0.000 0.208 88 E C 2.167 178.782 176.600 0.024 0.000 1.035 88 E CA 1.512 57.916 56.400 0.007 0.000 0.838 88 E CB -0.082 29.616 29.700 -0.003 0.000 0.748 88 E HN 0.289 nan 8.360 nan 0.000 0.459 89 K N 0.215 120.633 120.400 0.030 0.000 2.032 89 K HA -0.092 4.228 4.320 0.000 0.000 0.209 89 K C 2.029 178.672 176.600 0.071 0.000 1.048 89 K CA 1.028 57.341 56.287 0.043 0.000 0.927 89 K CB -0.275 32.256 32.500 0.051 0.000 0.712 89 K HN 0.160 nan 8.250 nan 0.000 0.441 90 M N 0.328 120.001 119.600 0.122 0.000 2.213 90 M HA -0.130 4.350 4.480 0.000 0.000 0.263 90 M C 2.040 178.413 176.300 0.121 0.000 1.062 90 M CA 1.224 56.625 55.300 0.168 0.000 1.105 90 M CB -0.602 32.161 32.600 0.272 0.000 1.385 90 M HN -0.008 nan 8.290 nan 0.000 0.417 91 L N -0.559 120.718 121.223 0.090 0.000 2.162 91 L HA 0.062 4.402 4.340 0.000 0.000 0.205 91 L C 2.612 179.501 176.870 0.032 0.000 1.086 91 L CA 1.175 56.054 54.840 0.066 0.000 0.778 91 L CB -1.237 40.857 42.059 0.057 0.000 0.928 91 L HN 0.207 nan 8.230 nan 0.000 0.446 92 A N -1.607 121.224 122.820 0.019 0.000 2.084 92 A HA -0.116 4.204 4.320 0.000 0.000 0.221 92 A C 1.239 178.795 177.584 -0.046 0.000 1.161 92 A CA 1.974 54.007 52.037 -0.007 0.000 0.653 92 A CB -0.553 18.443 19.000 -0.006 0.000 0.802 92 A HN 0.395 nan 8.150 nan 0.000 0.457 93 T N -2.975 111.536 114.554 -0.072 0.000 3.159 93 T HA 0.449 4.799 4.350 0.000 0.000 0.343 93 T C -0.517 174.077 174.700 -0.175 0.000 1.364 93 T CA -0.107 61.858 62.100 -0.225 0.000 1.102 93 T CB 0.388 69.018 68.868 -0.396 0.000 1.263 93 T HN 0.542 nan 8.240 nan 0.000 0.477 94 H N 1.539 120.631 119.070 0.036 0.000 2.862 94 H HA -0.093 4.463 4.556 0.000 0.000 0.290 94 H C -1.881 173.468 175.328 0.035 0.000 1.211 94 H CA 1.112 57.179 56.048 0.032 0.000 1.140 94 H CB -1.855 27.925 29.762 0.030 0.000 1.341 94 H HN 0.610 nan 8.280 nan 0.000 0.392 95 P HA -0.193 nan 4.420 nan 0.000 0.221 95 P C 1.431 178.780 177.300 0.081 0.000 1.145 95 P CA 1.707 64.862 63.100 0.092 0.000 0.795 95 P CB 0.198 31.939 31.700 0.068 0.000 0.775 96 E N 0.839 121.084 120.200 0.074 0.000 2.333 96 E HA -0.172 4.178 4.350 0.000 0.000 0.198 96 E C 1.856 178.475 176.600 0.031 0.000 1.007 96 E CA 0.813 57.235 56.400 0.037 0.000 0.845 96 E CB -0.734 28.966 29.700 0.000 0.000 0.766 96 E HN 0.373 nan 8.360 nan 0.000 0.507 97 R N 0.688 121.218 120.500 0.050 0.000 2.127 97 R HA 0.040 4.380 4.340 0.000 0.000 0.217 97 R C 2.593 178.902 176.300 0.015 0.000 1.074 97 R CA 0.780 56.901 56.100 0.035 0.000 0.991 97 R CB -0.285 30.020 30.300 0.009 0.000 0.895 97 R HN -0.010 nan 8.270 nan 0.000 0.450 98 V N 1.839 121.772 119.914 0.032 0.000 2.250 98 V HA -0.318 3.802 4.120 0.000 0.000 0.250 98 V C 2.266 178.403 176.094 0.071 0.000 1.060 98 V CA 1.799 64.140 62.300 0.068 0.000 1.030 98 V CB -0.559 31.343 31.823 0.132 0.000 0.643 98 V HN 0.314 nan 8.190 nan 0.000 0.445 99 L N -0.091 121.170 121.223 0.063 0.000 1.973 99 L HA -0.110 4.230 4.340 0.000 0.000 0.208 99 L C 2.526 179.435 176.870 0.066 0.000 1.073 99 L CA 2.021 56.894 54.840 0.055 0.000 0.746 99 L CB -1.282 40.795 42.059 0.030 0.000 0.891 99 L HN 0.452 nan 8.230 nan 0.000 0.433 100 E N -0.735 119.500 120.200 0.057 0.000 2.037 100 E HA -0.359 3.991 4.350 0.000 0.000 0.214 100 E C 2.125 178.867 176.600 0.237 0.000 1.041 100 E CA 1.839 58.307 56.400 0.114 0.000 0.872 100 E CB -0.552 29.232 29.700 0.140 0.000 0.785 100 E HN 0.510 nan 8.360 nan 0.000 0.476 101 H N 0.607 119.703 119.070 0.043 0.000 2.400 101 H HA -0.215 4.341 4.556 0.000 0.000 0.295 101 H C 1.884 177.213 175.328 0.001 0.000 1.118 101 H CA 2.011 58.030 56.048 -0.048 0.000 1.256 101 H CB -0.333 29.264 29.762 -0.276 0.000 1.365 101 H HN 0.239 nan 8.280 nan 0.000 0.502 102 A N 0.232 123.193 122.820 0.234 0.000 1.851 102 A HA -0.144 4.177 4.320 0.000 0.000 0.216 102 A C 3.058 180.729 177.584 0.146 0.000 1.195 102 A CA 2.331 54.477 52.037 0.182 0.000 0.622 102 A CB -1.100 17.971 19.000 0.119 0.000 0.831 102 A HN 0.293 nan 8.150 nan 0.000 0.444 103 V N 0.543 120.532 119.914 0.125 0.000 2.261 103 V HA -0.299 3.821 4.120 0.000 0.000 0.246 103 V C 2.526 178.710 176.094 0.151 0.000 1.047 103 V CA 2.373 64.735 62.300 0.103 0.000 1.015 103 V CB -0.800 31.055 31.823 0.053 0.000 0.642 103 V HN 0.683 nan 8.190 nan 0.000 0.446 104 K N 0.262 120.820 120.400 0.263 0.000 2.242 104 K HA -0.241 4.079 4.320 0.000 0.000 0.206 104 K C 2.012 178.609 176.600 -0.005 0.000 1.045 104 K CA 1.802 58.178 56.287 0.149 0.000 0.930 104 K CB -0.519 31.875 32.500 -0.176 0.000 0.726 104 K HN 0.564 nan 8.250 nan 0.000 0.462 105 G N 0.548 109.365 108.800 0.029 0.000 2.396 105 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 105 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 105 G C 1.290 176.203 174.900 0.022 0.000 1.166 105 G CA 0.439 45.552 45.100 0.021 0.000 0.793 105 G HN 0.240 nan 8.290 nan 0.000 0.533 106 M N 0.392 120.013 119.600 0.036 0.000 2.618 106 M HA 0.318 4.798 4.480 0.000 0.000 0.240 106 M C 0.409 176.712 176.300 0.006 0.000 1.123 106 M CA 0.085 55.395 55.300 0.016 0.000 1.060 106 M CB 0.080 32.687 32.600 0.012 0.000 1.535 106 M HN 0.003 nan 8.290 nan 0.000 0.507 107 L N -0.018 121.217 121.223 0.020 0.000 2.439 107 L HA 0.347 4.687 4.340 0.000 0.000 0.259 107 L C -1.884 174.989 176.870 0.006 0.000 1.129 107 L CA -2.098 52.754 54.840 0.019 0.000 0.803 107 L CB 0.281 42.374 42.059 0.057 0.000 1.161 107 L HN -0.154 nan 8.230 nan 0.000 0.462 108 P HA 0.065 nan 4.420 nan 0.000 0.271 108 P C -0.244 177.051 177.300 -0.009 0.000 1.244 108 P CA -0.131 62.974 63.100 0.009 0.000 0.793 108 P CB 0.606 32.325 31.700 0.032 0.000 0.984 109 K N 0.383 120.775 120.400 -0.012 0.000 2.021 109 K HA 0.048 4.368 4.320 0.000 0.000 0.205 109 K C 1.569 178.152 176.600 -0.029 0.000 1.047 109 K CA 0.959 57.230 56.287 -0.027 0.000 0.943 109 K CB -0.805 31.681 32.500 -0.022 0.000 0.725 109 K HN 0.567 nan 8.250 nan 0.000 0.439 110 G N 1.958 110.748 108.800 -0.017 0.000 2.518 110 G HA2 -0.072 3.888 3.960 0.000 0.000 0.284 110 G HA3 -0.072 3.888 3.960 0.000 0.000 0.284 110 G C -1.764 173.123 174.900 -0.021 0.000 1.362 110 G CA -0.598 44.491 45.100 -0.018 0.000 1.065 110 G HN -0.044 nan 8.290 nan 0.000 0.561 111 P HA -0.107 nan 4.420 nan 0.000 0.213 111 P C 2.232 179.523 177.300 -0.015 0.000 1.170 111 P CA 0.596 63.685 63.100 -0.018 0.000 0.898 111 P CB -0.049 31.642 31.700 -0.016 0.000 0.787 112 L N -0.190 121.024 121.223 -0.015 0.000 2.089 112 L HA -0.151 4.189 4.340 0.000 0.000 0.213 112 L C 2.123 178.989 176.870 -0.007 0.000 1.079 112 L CA 2.452 57.282 54.840 -0.016 0.000 0.758 112 L CB -1.777 40.270 42.059 -0.020 0.000 0.891 112 L HN -0.021 nan 8.230 nan 0.000 0.433 113 G N -0.579 108.220 108.800 -0.001 0.000 2.587 113 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 113 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 113 G C 1.662 176.573 174.900 0.019 0.000 1.240 113 G CA 1.058 46.162 45.100 0.007 0.000 0.794 113 G HN 0.457 nan 8.290 nan 0.000 0.580 114 R N -0.122 120.375 120.500 -0.004 0.000 2.096 114 R HA -0.069 4.271 4.340 0.000 0.000 0.240 114 R C 2.661 178.997 176.300 0.062 0.000 1.139 114 R CA 1.413 57.517 56.100 0.007 0.000 0.952 114 R CB -0.489 29.789 30.300 -0.037 0.000 0.854 114 R HN 0.294 nan 8.270 nan 0.000 0.436 115 R N 1.196 121.707 120.500 0.019 0.000 2.117 115 R HA -0.166 4.174 4.340 0.000 0.000 0.243 115 R C 2.113 178.393 176.300 -0.034 0.000 1.143 115 R CA 1.488 57.589 56.100 0.002 0.000 0.968 115 R CB -0.252 30.040 30.300 -0.013 0.000 0.863 115 R HN 0.251 nan 8.270 nan 0.000 0.444 116 L N -0.522 120.680 121.223 -0.035 0.000 1.973 116 L HA -0.169 4.171 4.340 0.000 0.000 0.208 116 L C 2.373 179.185 176.870 -0.097 0.000 1.073 116 L CA 1.378 56.156 54.840 -0.102 0.000 0.746 116 L CB -0.767 41.255 42.059 -0.062 0.000 0.891 116 L HN 0.190 nan 8.230 nan 0.000 0.433 117 F N 1.361 121.231 119.950 -0.133 0.000 2.204 117 F HA -0.322 4.205 4.527 0.000 0.000 0.301 117 F C 2.258 177.981 175.800 -0.129 0.000 1.058 117 F CA 1.712 59.638 58.000 -0.123 0.000 1.313 117 F CB -0.159 38.782 39.000 -0.097 0.000 1.051 117 F HN -0.031 nan 8.300 nan 0.000 0.505 118 K N -0.412 119.987 120.400 -0.001 0.000 2.366 118 K HA -0.018 4.302 4.320 0.000 0.000 0.198 118 K C 1.826 178.305 176.600 -0.202 0.000 1.044 118 K CA 0.305 56.561 56.287 -0.051 0.000 0.973 118 K CB -0.067 32.459 32.500 0.043 0.000 0.767 118 K HN 0.176 nan 8.250 nan 0.000 0.475 119 R N 0.763 121.048 120.500 -0.358 0.000 2.276 119 R HA 0.080 4.420 4.340 0.000 0.000 0.203 119 R C 0.810 176.805 176.300 -0.508 0.000 1.017 119 R CA 0.278 55.994 56.100 -0.641 0.000 1.010 119 R CB -0.211 29.560 30.300 -0.882 0.000 0.900 119 R HN 0.223 nan 8.270 nan 0.000 0.469 120 L N 1.615 122.569 121.223 -0.449 0.000 2.307 120 L HA 0.274 4.614 4.340 0.000 0.000 0.282 120 L C -0.815 175.853 176.870 -0.337 0.000 1.051 120 L CA -0.498 54.100 54.840 -0.404 0.000 0.804 120 L CB 0.931 42.706 42.059 -0.474 0.000 1.197 120 L HN -0.243 nan 8.230 nan 0.000 0.431 121 K N 4.027 124.293 120.400 -0.223 0.000 2.527 121 K HA 0.387 4.707 4.320 0.000 0.000 0.240 121 K C -1.106 175.407 176.600 -0.144 0.000 0.989 121 K CA -0.276 55.929 56.287 -0.137 0.000 0.985 121 K CB 1.696 34.252 32.500 0.094 0.000 1.221 121 K HN 0.293 nan 8.250 nan 0.000 0.458 122 V N 4.383 124.115 119.914 -0.303 0.000 2.465 122 V HA 0.420 4.540 4.120 0.000 0.000 0.279 122 V C -0.829 175.030 176.094 -0.391 0.000 1.045 122 V CA -0.471 61.702 62.300 -0.212 0.000 0.938 122 V CB 0.426 32.163 31.823 -0.144 0.000 0.986 122 V HN 0.538 nan 8.190 nan 0.000 0.467 123 Y N 2.040 122.383 120.300 0.071 0.000 2.457 123 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 123 Y C 0.308 176.251 175.900 0.072 0.000 0.994 123 Y CA -0.773 57.379 58.100 0.088 0.000 1.031 123 Y CB 1.880 40.414 38.460 0.124 0.000 1.246 123 Y HN 0.678 nan 8.280 nan 0.000 0.449 124 A N 1.524 124.472 122.820 0.213 0.000 2.363 124 A HA 0.761 5.081 4.320 0.000 0.000 0.270 124 A C 0.451 178.132 177.584 0.162 0.000 1.121 124 A CA 0.703 52.826 52.037 0.144 0.000 0.800 124 A CB 0.029 19.094 19.000 0.107 0.000 1.052 124 A HN 1.000 nan 8.150 nan 0.000 0.493 125 G N 1.454 110.327 108.800 0.123 0.000 3.255 125 G HA2 0.629 4.589 3.960 0.000 0.000 0.161 125 G HA3 0.629 4.589 3.960 0.000 0.000 0.161 125 G C -2.267 172.674 174.900 0.069 0.000 1.173 125 G CA 0.154 45.315 45.100 0.103 0.000 1.106 125 G HN 0.595 nan 8.290 nan 0.000 0.650 126 P HA 0.209 nan 4.420 nan 0.000 0.339 126 P C -0.948 176.389 177.300 0.061 0.000 1.413 126 P CA 0.478 63.623 63.100 0.074 0.000 0.833 126 P CB 0.057 31.796 31.700 0.065 0.000 2.004 127 D N -1.139 119.298 120.400 0.061 0.000 7.547 127 D HA -0.104 4.536 4.640 0.000 0.000 0.255 127 D C -0.352 175.886 176.300 -0.104 0.000 2.090 127 D CA 0.815 54.808 54.000 -0.011 0.000 1.914 127 D CB -1.208 39.560 40.800 -0.054 0.000 0.809 127 D HN 0.630 nan 8.370 nan 0.000 0.513 128 H N 1.839 120.773 119.070 -0.226 0.000 2.600 128 H HA 0.495 5.051 4.556 0.000 0.000 0.357 128 H C -2.197 172.939 175.328 -0.320 0.000 1.106 128 H CA -1.824 53.965 56.048 -0.432 0.000 1.193 128 H CB 1.699 31.369 29.762 -0.154 0.000 1.594 128 H HN 0.080 nan 8.280 nan 0.000 0.526 129 P HA -0.105 nan 4.420 nan 0.000 0.222 129 P C -0.323 176.689 177.300 -0.480 0.000 1.147 129 P CA 0.676 63.458 63.100 -0.530 0.000 0.790 129 P CB -0.115 31.305 31.700 -0.466 0.000 0.780 130 H N 0.794 119.832 119.070 -0.053 0.000 3.291 130 H HA 0.236 4.792 4.556 0.000 0.000 0.256 130 H C 0.364 175.658 175.328 -0.056 0.000 1.315 130 H CA -0.024 56.030 56.048 0.010 0.000 1.521 130 H CB -0.468 29.431 29.762 0.229 0.000 1.621 130 H HN -0.064 nan 8.280 nan 0.000 0.498 131 Q N 2.455 122.202 119.800 -0.089 0.000 3.041 131 Q HA 0.364 4.704 4.340 0.000 0.000 0.372 131 Q C 0.162 176.080 176.000 -0.137 0.000 1.241 131 Q CA -0.240 55.511 55.803 -0.086 0.000 1.010 131 Q CB 0.276 28.946 28.738 -0.114 0.000 1.467 131 Q HN 0.753 nan 8.270 nan 0.000 0.462 132 A N 1.162 123.856 122.820 -0.210 0.000 2.827 132 A HA 0.374 4.694 4.320 0.000 0.000 0.300 132 A C 0.175 177.573 177.584 -0.311 0.000 1.237 132 A CA -0.041 51.742 52.037 -0.424 0.000 0.964 132 A CB -0.157 18.268 19.000 -0.958 0.000 1.143 132 A HN 0.562 nan 8.150 nan 0.000 0.554 133 Q N -0.458 119.279 119.800 -0.105 0.000 0.390 133 Q HA -0.226 4.114 4.340 0.000 0.000 0.296 133 Q C -1.244 174.810 176.000 0.090 0.000 1.087 133 Q CA 1.550 57.350 55.803 -0.006 0.000 0.275 133 Q CB -0.238 28.487 28.738 -0.021 0.000 5.572 133 Q HN 1.204 nan 8.270 nan 0.000 0.308 134 R N -2.153 118.416 120.500 0.115 0.000 2.605 134 R HA 0.317 4.657 4.340 0.000 0.000 0.255 134 R C -3.028 173.323 176.300 0.086 0.000 0.889 134 R CA -0.520 55.665 56.100 0.142 0.000 0.820 134 R CB -0.733 29.648 30.300 0.134 0.000 1.456 134 R HN 0.373 nan 8.270 nan 0.000 0.325 135 P HA 0.042 nan 4.420 nan 0.000 0.267 135 P C -0.574 176.746 177.300 0.034 0.000 1.209 135 P CA -0.013 63.116 63.100 0.049 0.000 0.763 135 P CB 0.804 32.531 31.700 0.044 0.000 0.816 136 E N 3.719 123.934 120.200 0.025 0.000 2.259 136 E HA 0.119 4.469 4.350 0.000 0.000 0.281 136 E C -0.341 176.265 176.600 0.011 0.000 1.037 136 E CA -0.265 56.144 56.400 0.014 0.000 0.854 136 E CB 0.503 30.213 29.700 0.016 0.000 1.051 136 E HN 0.302 nan 8.360 nan 0.000 0.409 137 K N 3.222 123.626 120.400 0.007 0.000 2.258 137 K HA 0.534 4.854 4.320 0.000 0.000 0.236 137 K C -0.600 176.002 176.600 0.005 0.000 1.008 137 K CA -0.898 55.392 56.287 0.004 0.000 0.869 137 K CB 1.372 33.872 32.500 0.001 0.000 1.171 137 K HN 0.399 nan 8.250 nan 0.000 0.447 138 L N 1.787 123.012 121.223 0.004 0.000 2.325 138 L HA 0.539 4.879 4.340 0.000 0.000 0.281 138 L C -0.140 176.733 176.870 0.005 0.000 1.004 138 L CA 0.002 54.845 54.840 0.005 0.000 0.823 138 L CB 1.562 43.624 42.059 0.005 0.000 1.236 138 L HN 1.001 nan 8.230 nan 0.000 0.415 139 E N 0.000 120.204 120.200 0.006 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440