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 1wzf_1_B DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 7 G C 0.000 174.898 174.900 -0.003 0.000 0.946 7 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 8 L N 0.816 122.033 121.223 -0.011 0.000 2.046 8 L HA 0.205 4.546 4.340 0.003 0.000 0.208 8 L C 3.055 179.905 176.870 -0.033 0.000 1.077 8 L CA 3.358 58.185 54.840 -0.022 0.000 0.747 8 L CB -0.851 41.190 42.059 -0.029 0.000 0.896 8 L HN 0.886 nan 8.230 nan 0.000 0.432 9 A N -1.166 121.643 122.820 -0.017 0.000 1.908 9 A HA -0.172 4.150 4.320 0.003 0.000 0.218 9 A C 2.271 179.862 177.584 0.012 0.000 1.181 9 A CA 2.169 54.203 52.037 -0.006 0.000 0.627 9 A CB -1.094 17.939 19.000 0.055 0.000 0.818 9 A HN 0.314 nan 8.150 nan 0.000 0.445 10 V N -0.255 119.672 119.914 0.021 0.000 2.307 10 V HA -0.241 3.881 4.120 0.003 0.000 0.245 10 V C 2.530 178.637 176.094 0.022 0.000 1.045 10 V CA 2.283 64.602 62.300 0.031 0.000 1.024 10 V CB -0.687 31.151 31.823 0.026 0.000 0.651 10 V HN 0.802 nan 8.190 nan 0.000 0.449 11 E N -0.057 120.147 120.200 0.007 0.000 2.110 11 E HA -0.263 4.089 4.350 0.003 0.000 0.193 11 E C 2.131 178.733 176.600 0.002 0.000 0.988 11 E CA 1.401 57.804 56.400 0.005 0.000 0.804 11 E CB -0.167 29.533 29.700 -0.000 0.000 0.745 11 E HN 0.417 nan 8.360 nan 0.000 0.458 12 L N 1.347 122.555 121.223 -0.025 0.000 1.989 12 L HA -0.198 4.144 4.340 0.003 0.000 0.211 12 L C 2.550 179.441 176.870 0.035 0.000 1.071 12 L CA 3.190 57.997 54.840 -0.055 0.000 0.749 12 L CB -1.014 40.907 42.059 -0.231 0.000 0.890 12 L HN 0.151 nan 8.230 nan 0.000 0.431 13 K N -0.860 119.586 120.400 0.075 0.000 2.032 13 K HA -0.221 4.101 4.320 0.003 0.000 0.209 13 K C 2.029 178.686 176.600 0.095 0.000 1.048 13 K CA 2.065 58.447 56.287 0.158 0.000 0.927 13 K CB -1.089 31.507 32.500 0.159 0.000 0.712 13 K HN 0.714 nan 8.250 nan 0.000 0.441 14 Q N -0.326 119.507 119.800 0.054 0.000 2.079 14 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 14 Q C 2.576 178.589 176.000 0.022 0.000 0.974 14 Q CA 1.567 57.387 55.803 0.028 0.000 0.840 14 Q CB -0.125 28.624 28.738 0.019 0.000 0.898 14 Q HN 0.628 nan 8.270 nan 0.000 0.430 15 S N 0.137 115.855 115.700 0.029 0.000 2.399 15 S HA -0.124 4.348 4.470 0.003 0.000 0.231 15 S C 1.912 176.533 174.600 0.036 0.000 1.022 15 S CA 1.661 59.877 58.200 0.027 0.000 0.983 15 S CB -0.200 63.015 63.200 0.026 0.000 0.803 15 S HN 0.607 nan 8.310 nan 0.000 0.480 16 T N -1.363 113.229 114.554 0.064 0.000 3.086 16 T HA 0.531 4.883 4.350 0.003 0.000 0.250 16 T C 1.640 176.295 174.700 -0.075 0.000 1.074 16 T CA 0.580 62.717 62.100 0.061 0.000 0.988 16 T CB 0.063 69.082 68.868 0.251 0.000 0.988 16 T HN 0.331 nan 8.240 nan 0.000 0.530 17 A N 1.856 124.649 122.820 -0.045 0.000 1.883 17 A HA -0.192 4.129 4.320 0.003 0.000 0.217 17 A C 2.435 179.935 177.584 -0.141 0.000 1.186 17 A CA 1.865 53.847 52.037 -0.091 0.000 0.624 17 A CB -0.910 18.055 19.000 -0.058 0.000 0.822 17 A HN 0.584 nan 8.150 nan 0.000 0.444 18 Q N -0.856 118.885 119.800 -0.098 0.000 1.993 18 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 18 Q C 2.348 178.275 176.000 -0.122 0.000 0.984 18 Q CA 1.708 57.453 55.803 -0.095 0.000 0.837 18 Q CB -0.363 28.343 28.738 -0.053 0.000 0.902 18 Q HN 0.620 nan 8.270 nan 0.000 0.423 19 A N -0.071 122.688 122.820 -0.103 0.000 1.940 19 A HA -0.273 4.048 4.320 0.003 0.000 0.219 19 A C 1.827 179.295 177.584 -0.192 0.000 1.176 19 A CA 1.940 53.926 52.037 -0.084 0.000 0.631 19 A CB -1.060 17.951 19.000 0.019 0.000 0.814 19 A HN 0.697 nan 8.150 nan 0.000 0.446 20 H N -1.039 117.652 119.070 -0.633 0.000 2.326 20 H HA -0.132 4.426 4.556 0.004 0.000 0.301 20 H C 2.231 177.267 175.328 -0.488 0.000 1.081 20 H CA 1.363 56.830 56.048 -0.967 0.000 1.334 20 H CB -0.004 29.036 29.762 -1.204 0.000 1.385 20 H HN 0.663 nan 8.280 nan 0.000 0.504 21 E N 0.551 120.537 120.200 -0.357 0.000 2.077 21 E HA -0.223 4.129 4.350 0.003 0.000 0.193 21 E C 2.516 178.825 176.600 -0.485 0.000 0.989 21 E CA 1.569 57.664 56.400 -0.508 0.000 0.800 21 E CB -0.066 29.415 29.700 -0.365 0.000 0.746 21 E HN 0.513 nan 8.360 nan 0.000 0.452 22 K N 0.632 120.853 120.400 -0.298 0.000 2.057 22 K HA 0.021 4.343 4.320 0.003 0.000 0.207 22 K C 2.106 178.415 176.600 -0.486 0.000 1.049 22 K CA 1.429 57.521 56.287 -0.326 0.000 0.931 22 K CB -1.005 31.346 32.500 -0.249 0.000 0.714 22 K HN 0.336 nan 8.250 nan 0.000 0.440 23 A N 1.009 123.674 122.820 -0.257 0.000 1.930 23 A HA -0.114 4.208 4.320 0.003 0.000 0.217 23 A C 2.202 179.920 177.584 0.224 0.000 1.175 23 A CA 1.653 53.705 52.037 0.024 0.000 0.627 23 A CB -0.222 18.927 19.000 0.247 0.000 0.815 23 A HN 0.679 nan 8.150 nan 0.000 0.443 24 E N -0.937 119.311 120.200 0.079 0.000 2.150 24 E HA -0.157 4.195 4.350 0.003 0.000 0.193 24 E C 0.774 177.474 176.600 0.168 0.000 0.985 24 E CA 0.943 57.404 56.400 0.101 0.000 0.814 24 E CB -0.171 29.480 29.700 -0.081 0.000 0.752 24 E HN 0.859 nan 8.360 nan 0.000 0.466 25 H N -0.147 118.932 119.070 0.015 0.000 2.537 25 H HA 0.125 4.682 4.556 0.003 0.000 0.295 25 H C 0.174 175.527 175.328 0.043 0.000 1.054 25 H CA -0.695 55.355 56.048 0.003 0.000 1.156 25 H CB 0.345 30.090 29.762 -0.028 0.000 1.468 25 H HN -0.001 nan 8.280 nan 0.000 0.551 26 S N -0.041 115.793 115.700 0.223 0.000 2.558 26 S HA -0.058 4.413 4.470 0.003 0.000 0.288 26 S C 1.457 176.188 174.600 0.219 0.000 1.318 26 S CA -0.204 58.183 58.200 0.312 0.000 1.056 26 S CB 1.537 65.059 63.200 0.536 0.000 0.853 26 S HN 0.208 nan 8.310 nan 0.000 0.505 27 T N 2.168 116.854 114.554 0.221 0.000 2.708 27 T HA -0.114 4.238 4.350 0.003 0.000 0.266 27 T C 1.167 175.950 174.700 0.140 0.000 1.037 27 T CA 1.777 63.967 62.100 0.150 0.000 1.146 27 T CB -0.611 68.344 68.868 0.145 0.000 0.865 27 T HN 0.670 nan 8.240 nan 0.000 0.435 28 F N 1.401 121.402 119.950 0.085 0.000 2.069 28 F HA -0.141 4.390 4.527 0.007 0.000 0.298 28 F C 2.213 178.003 175.800 -0.018 0.000 1.113 28 F CA 1.353 59.387 58.000 0.057 0.000 1.214 28 F CB -0.257 38.807 39.000 0.108 0.000 0.978 28 F HN -0.008 nan 8.300 nan 0.000 0.474 29 M N -0.194 119.406 119.600 0.001 0.000 2.175 29 M HA -0.152 4.330 4.480 0.003 0.000 0.264 29 M C 2.636 178.844 176.300 -0.154 0.000 1.063 29 M CA 1.663 56.825 55.300 -0.231 0.000 1.119 29 M CB -1.539 30.788 32.600 -0.455 0.000 1.377 29 M HN 0.367 nan 8.290 nan 0.000 0.415 30 S N 0.557 116.221 115.700 -0.061 0.000 2.359 30 S HA -0.177 4.295 4.470 0.003 0.000 0.224 30 S C 1.529 176.084 174.600 -0.075 0.000 1.035 30 S CA 1.769 59.945 58.200 -0.041 0.000 1.018 30 S CB -0.159 63.035 63.200 -0.009 0.000 0.876 30 S HN 0.378 nan 8.310 nan 0.000 0.448 31 D N 0.890 121.228 120.400 -0.103 0.000 2.117 31 D HA -0.056 4.586 4.640 0.003 0.000 0.197 31 D C 1.925 178.149 176.300 -0.127 0.000 0.987 31 D CA 0.855 54.788 54.000 -0.112 0.000 0.829 31 D CB -0.597 40.134 40.800 -0.114 0.000 0.961 31 D HN 0.344 nan 8.370 nan 0.000 0.460 32 L N 0.614 121.688 121.223 -0.249 0.000 1.989 32 L HA -0.133 4.209 4.340 0.003 0.000 0.211 32 L C 2.239 179.156 176.870 0.078 0.000 1.071 32 L CA 1.480 56.237 54.840 -0.139 0.000 0.749 32 L CB -0.641 41.208 42.059 -0.350 0.000 0.890 32 L HN 0.025 nan 8.230 nan 0.000 0.431 33 L N -0.427 120.796 121.223 -0.001 0.000 2.191 33 L HA -0.204 4.138 4.340 0.003 0.000 0.212 33 L C 2.352 179.273 176.870 0.085 0.000 1.103 33 L CA 1.670 56.534 54.840 0.040 0.000 0.769 33 L CB -0.466 41.594 42.059 0.001 0.000 0.908 33 L HN 0.423 nan 8.230 nan 0.000 0.438 34 K N -0.517 119.874 120.400 -0.015 0.000 2.444 34 K HA 0.187 4.508 4.320 0.003 0.000 0.193 34 K C 1.099 177.426 176.600 -0.454 0.000 1.024 34 K CA 0.709 56.934 56.287 -0.103 0.000 1.077 34 K CB 0.369 32.816 32.500 -0.087 0.000 0.833 34 K HN 0.120 nan 8.250 nan 0.000 0.517 35 G N 1.740 110.261 108.800 -0.464 0.000 2.144 35 G HA2 -0.245 3.716 3.960 0.003 0.000 0.218 35 G HA3 -0.245 3.716 3.960 0.003 0.000 0.218 35 G C 0.674 175.514 174.900 -0.100 0.000 0.988 35 G CA 0.117 44.822 45.100 -0.659 0.000 0.659 35 G HN 0.358 nan 8.290 nan 0.000 0.522 36 R N -0.740 119.750 120.500 -0.017 0.000 2.276 36 R HA 0.398 4.739 4.340 0.003 0.000 0.196 36 R C 1.899 178.214 176.300 0.025 0.000 0.961 36 R CA 0.542 56.639 56.100 -0.004 0.000 1.024 36 R CB 0.041 30.317 30.300 -0.042 0.000 0.940 36 R HN 0.488 nan 8.270 nan 0.000 0.480 37 L N -1.644 119.609 121.223 0.050 0.000 2.591 37 L HA 0.534 4.876 4.340 0.003 0.000 0.197 37 L C 0.889 177.533 176.870 -0.376 0.000 1.537 37 L CA -0.320 54.438 54.840 -0.136 0.000 3.045 37 L CB 0.035 41.960 42.059 -0.223 0.000 2.859 37 L HN 0.151 nan 8.230 nan 0.000 0.957 38 G N -1.797 106.462 108.800 -0.903 0.000 2.322 38 G HA2 0.269 4.231 3.960 0.003 0.000 0.295 38 G HA3 0.269 4.231 3.960 0.003 0.000 0.295 38 G C -0.160 174.302 174.900 -0.731 0.000 1.369 38 G CA -0.235 44.239 45.100 -1.043 0.000 0.821 38 G HN 0.025 nan 8.290 nan 0.000 0.536 39 V N 0.896 120.592 119.914 -0.363 0.000 2.469 39 V HA -0.083 4.039 4.120 0.003 0.000 0.251 39 V C 3.233 179.343 176.094 0.027 0.000 1.064 39 V CA 3.246 65.515 62.300 -0.051 0.000 1.066 39 V CB -1.116 30.727 31.823 0.035 0.000 0.667 39 V HN 1.128 nan 8.190 nan 0.000 0.461 40 A N 0.166 122.966 122.820 -0.034 0.000 1.877 40 A HA -0.231 4.091 4.320 0.003 0.000 0.216 40 A C 2.157 179.758 177.584 0.028 0.000 1.186 40 A CA 1.997 54.032 52.037 -0.004 0.000 0.620 40 A CB -0.490 18.504 19.000 -0.010 0.000 0.822 40 A HN 0.535 nan 8.150 nan 0.000 0.443 41 E N -0.989 119.234 120.200 0.038 0.000 2.072 41 E HA -0.110 4.242 4.350 0.003 0.000 0.191 41 E C 1.621 178.376 176.600 0.258 0.000 0.985 41 E CA 1.165 57.673 56.400 0.179 0.000 0.801 41 E CB -0.434 29.351 29.700 0.142 0.000 0.750 41 E HN 0.649 nan 8.360 nan 0.000 0.452 42 F N 1.414 121.377 119.950 0.022 0.000 2.126 42 F HA -0.230 4.301 4.527 0.006 0.000 0.299 42 F C 1.972 177.802 175.800 0.051 0.000 1.096 42 F CA 1.747 59.790 58.000 0.071 0.000 1.255 42 F CB -0.671 38.347 39.000 0.030 0.000 0.997 42 F HN -0.061 nan 8.300 nan 0.000 0.479 43 T N 1.375 115.821 114.554 -0.180 0.000 2.746 43 T HA -0.144 4.207 4.350 0.003 0.000 0.267 43 T C 2.048 176.593 174.700 -0.258 0.000 1.039 43 T CA 1.243 63.156 62.100 -0.311 0.000 1.142 43 T CB -0.215 68.567 68.868 -0.143 0.000 0.866 43 T HN 0.161 nan 8.240 nan 0.000 0.444 44 R N 0.938 121.375 120.500 -0.105 0.000 2.091 44 R HA -0.011 4.330 4.340 0.003 0.000 0.238 44 R C 2.417 178.665 176.300 -0.086 0.000 1.136 44 R CA 0.883 56.943 56.100 -0.067 0.000 0.959 44 R CB -1.387 28.915 30.300 0.004 0.000 0.856 44 R HN 0.350 nan 8.270 nan 0.000 0.437 45 L N 1.778 122.978 121.223 -0.039 0.000 1.990 45 L HA -0.206 4.135 4.340 0.003 0.000 0.213 45 L C 2.165 178.935 176.870 -0.166 0.000 1.072 45 L CA 1.905 56.744 54.840 -0.001 0.000 0.755 45 L CB -0.550 41.630 42.059 0.200 0.000 0.889 45 L HN 0.069 nan 8.230 nan 0.000 0.432 46 Q N -0.092 119.466 119.800 -0.404 0.000 2.167 46 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 46 Q C 2.161 177.910 176.000 -0.419 0.000 0.970 46 Q CA 1.806 57.283 55.803 -0.543 0.000 0.855 46 Q CB -0.247 28.024 28.738 -0.779 0.000 0.911 46 Q HN 0.712 nan 8.270 nan 0.000 0.438 47 E N 0.143 120.144 120.200 -0.331 0.000 2.072 47 E HA -0.143 4.209 4.350 0.003 0.000 0.190 47 E C 2.081 178.643 176.600 -0.064 0.000 0.982 47 E CA 0.594 56.863 56.400 -0.218 0.000 0.803 47 E CB 0.116 29.726 29.700 -0.151 0.000 0.755 47 E HN 0.256 nan 8.360 nan 0.000 0.453 48 Q N 0.306 120.064 119.800 -0.069 0.000 2.084 48 Q HA -0.102 4.240 4.340 0.003 0.000 0.202 48 Q C 2.256 178.116 176.000 -0.234 0.000 0.978 48 Q CA 1.351 57.150 55.803 -0.006 0.000 0.844 48 Q CB -0.392 28.403 28.738 0.096 0.000 0.898 48 Q HN 0.259 nan 8.270 nan 0.000 0.426 49 A N 0.010 122.555 122.820 -0.459 0.000 1.940 49 A HA -0.194 4.128 4.320 0.003 0.000 0.219 49 A C 1.879 179.043 177.584 -0.700 0.000 1.176 49 A CA 1.367 52.739 52.037 -1.108 0.000 0.631 49 A CB -1.048 17.558 19.000 -0.656 0.000 0.814 49 A HN 0.553 nan 8.150 nan 0.000 0.446 50 W N 0.600 121.603 121.300 -0.496 0.000 2.358 50 W HA -0.134 4.524 4.660 -0.004 0.000 0.303 50 W C 1.729 178.143 176.519 -0.174 0.000 1.208 50 W CA 1.815 58.989 57.345 -0.286 0.000 1.274 50 W CB -0.279 29.026 29.460 -0.257 0.000 1.138 50 W HN 0.261 nan 8.180 nan 0.000 0.515 51 L N 0.072 121.226 121.223 -0.116 0.000 2.017 51 L HA -0.221 4.121 4.340 0.003 0.000 0.208 51 L C 2.584 179.291 176.870 -0.272 0.000 1.073 51 L CA 2.018 56.745 54.840 -0.188 0.000 0.745 51 L CB -1.310 40.768 42.059 0.032 0.000 0.894 51 L HN 0.170 nan 8.230 nan 0.000 0.432 52 F N -2.711 117.093 119.950 -0.243 0.000 2.335 52 F HA -0.049 4.477 4.527 -0.002 0.000 0.296 52 F C 2.174 177.683 175.800 -0.486 0.000 1.091 52 F CA 0.293 58.016 58.000 -0.462 0.000 1.399 52 F CB -1.248 37.322 39.000 -0.717 0.000 1.067 52 F HN -0.130 nan 8.300 nan 0.000 0.520 53 Y N 1.647 121.697 120.300 -0.416 0.000 2.274 53 Y HA -0.158 4.394 4.550 0.002 0.000 0.290 53 Y C 2.656 178.395 175.900 -0.269 0.000 1.145 53 Y CA 2.041 59.995 58.100 -0.242 0.000 1.203 53 Y CB -0.909 37.425 38.460 -0.210 0.000 0.984 53 Y HN 0.126 nan 8.280 nan 0.000 0.533 54 T N -0.326 114.025 114.554 -0.339 0.000 2.674 54 T HA -0.249 4.103 4.350 0.003 0.000 0.265 54 T C 2.219 176.770 174.700 -0.250 0.000 1.039 54 T CA 1.439 63.297 62.100 -0.404 0.000 1.150 54 T CB -0.651 67.765 68.868 -0.753 0.000 0.864 54 T HN 0.445 nan 8.240 nan 0.000 0.427 55 A N 1.395 124.057 122.820 -0.264 0.000 1.877 55 A HA -0.051 4.271 4.320 0.003 0.000 0.216 55 A C 2.255 179.724 177.584 -0.192 0.000 1.186 55 A CA 1.540 53.444 52.037 -0.221 0.000 0.620 55 A CB -0.979 17.864 19.000 -0.262 0.000 0.822 55 A HN 0.412 nan 8.150 nan 0.000 0.443 56 L N 0.130 121.218 121.223 -0.225 0.000 2.013 56 L HA -0.212 4.130 4.340 0.003 0.000 0.212 56 L C 2.061 178.932 176.870 0.002 0.000 1.073 56 L CA 2.660 57.407 54.840 -0.154 0.000 0.753 56 L CB -0.687 41.228 42.059 -0.239 0.000 0.890 56 L HN 0.549 nan 8.230 nan 0.000 0.432 57 E N -1.435 118.788 120.200 0.040 0.000 2.285 57 E HA -0.171 4.181 4.350 0.003 0.000 0.194 57 E C 2.136 178.771 176.600 0.058 0.000 0.997 57 E CA 0.613 57.084 56.400 0.119 0.000 0.845 57 E CB -0.006 29.788 29.700 0.156 0.000 0.782 57 E HN 0.636 nan 8.360 nan 0.000 0.491 58 Q N 0.196 119.993 119.800 -0.004 0.000 2.119 58 Q HA -0.122 4.219 4.340 0.003 0.000 0.201 58 Q C 2.169 178.167 176.000 -0.004 0.000 0.972 58 Q CA 1.385 57.180 55.803 -0.014 0.000 0.847 58 Q CB -0.061 28.647 28.738 -0.051 0.000 0.903 58 Q HN 0.238 nan 8.270 nan 0.000 0.433 59 A N 0.040 122.851 122.820 -0.014 0.000 1.898 59 A HA -0.123 4.199 4.320 0.003 0.000 0.216 59 A C 2.286 179.897 177.584 0.045 0.000 1.181 59 A CA 1.220 53.253 52.037 -0.007 0.000 0.620 59 A CB -0.641 18.330 19.000 -0.048 0.000 0.819 59 A HN 0.208 nan 8.150 nan 0.000 0.442 60 V N 0.815 120.786 119.914 0.095 0.000 2.295 60 V HA -0.265 3.857 4.120 0.003 0.000 0.246 60 V C 2.213 178.365 176.094 0.096 0.000 1.049 60 V CA 2.317 64.703 62.300 0.142 0.000 1.024 60 V CB -0.922 31.055 31.823 0.257 0.000 0.648 60 V HN 0.487 nan 8.190 nan 0.000 0.447 61 D N 0.541 120.989 120.400 0.080 0.000 2.116 61 D HA -0.183 4.459 4.640 0.003 0.000 0.193 61 D C 2.225 178.551 176.300 0.043 0.000 0.998 61 D CA 1.857 55.891 54.000 0.057 0.000 0.836 61 D CB -0.430 40.397 40.800 0.045 0.000 0.951 61 D HN 0.453 nan 8.370 nan 0.000 0.449 62 A N 0.483 123.322 122.820 0.033 0.000 1.877 62 A HA -0.139 4.183 4.320 0.003 0.000 0.216 62 A C 2.570 180.175 177.584 0.034 0.000 1.186 62 A CA 1.407 53.458 52.037 0.023 0.000 0.620 62 A CB -0.725 18.279 19.000 0.007 0.000 0.822 62 A HN 0.163 nan 8.150 nan 0.000 0.443 63 V N -0.053 119.890 119.914 0.047 0.000 2.323 63 V HA -0.205 3.917 4.120 0.003 0.000 0.244 63 V C 2.641 178.794 176.094 0.098 0.000 1.041 63 V CA 2.086 64.429 62.300 0.072 0.000 1.025 63 V CB -0.789 31.086 31.823 0.087 0.000 0.656 63 V HN 0.650 nan 8.190 nan 0.000 0.451 64 R N 0.455 121.000 120.500 0.076 0.000 2.083 64 R HA -0.198 4.143 4.340 0.003 0.000 0.237 64 R C 2.321 178.650 176.300 0.049 0.000 1.137 64 R CA 1.838 57.972 56.100 0.056 0.000 0.951 64 R CB -0.523 29.802 30.300 0.042 0.000 0.851 64 R HN 0.470 nan 8.270 nan 0.000 0.434 65 A N 0.663 123.509 122.820 0.043 0.000 1.948 65 A HA -0.208 4.114 4.320 0.003 0.000 0.220 65 A C 2.117 179.724 177.584 0.038 0.000 1.177 65 A CA 2.118 54.175 52.037 0.034 0.000 0.636 65 A CB -0.718 18.299 19.000 0.028 0.000 0.815 65 A HN 0.642 nan 8.150 nan 0.000 0.449 66 S N -1.634 114.097 115.700 0.050 0.000 2.547 66 S HA 0.295 4.767 4.470 0.003 0.000 0.235 66 S C 1.476 176.122 174.600 0.077 0.000 0.980 66 S CA 1.247 59.481 58.200 0.057 0.000 0.941 66 S CB -0.561 62.673 63.200 0.057 0.000 0.763 66 S HN 2.050 nan 8.310 nan 0.000 0.532 67 G N 0.155 109.001 108.800 0.077 0.000 2.141 67 G HA2 -0.260 3.701 3.960 0.003 0.000 0.242 67 G HA3 -0.260 3.701 3.960 0.003 0.000 0.242 67 G C -0.215 174.736 174.900 0.084 0.000 0.982 67 G CA 0.083 45.220 45.100 0.061 0.000 0.662 67 G HN 0.632 nan 8.290 nan 0.000 0.527 68 F N 1.273 121.211 119.950 -0.021 0.000 2.411 68 F HA 0.552 5.082 4.527 0.004 0.000 0.350 68 F C 1.080 176.852 175.800 -0.046 0.000 1.114 68 F CA 0.266 58.250 58.000 -0.027 0.000 1.135 68 F CB 1.245 40.236 39.000 -0.016 0.000 1.120 68 F HN 1.342 nan 8.300 nan 0.000 0.495 69 A N 3.797 126.208 122.820 -0.682 0.000 2.832 69 A HA -0.304 4.018 4.320 0.003 0.000 0.280 69 A C 1.615 179.054 177.584 -0.243 0.000 1.464 69 A CA 1.425 53.156 52.037 -0.511 0.000 0.804 69 A CB -2.499 16.234 19.000 -0.445 0.000 1.020 69 A HN 0.926 nan 8.150 nan 0.000 0.563 70 E N 0.209 120.306 120.200 -0.171 0.000 2.086 70 E HA -0.276 4.076 4.350 0.003 0.000 0.200 70 E C 2.313 178.851 176.600 -0.104 0.000 1.012 70 E CA 1.913 58.254 56.400 -0.098 0.000 0.812 70 E CB -0.248 29.412 29.700 -0.067 0.000 0.743 70 E HN 1.279 nan 8.360 nan 0.000 0.453 71 S N 0.526 116.146 115.700 -0.133 0.000 2.447 71 S HA -0.082 4.390 4.470 0.003 0.000 0.233 71 S C 1.980 176.492 174.600 -0.147 0.000 1.006 71 S CA 0.604 58.731 58.200 -0.122 0.000 0.957 71 S CB -0.243 62.878 63.200 -0.131 0.000 0.773 71 S HN 0.162 nan 8.310 nan 0.000 0.507 72 L N 0.301 121.397 121.223 -0.211 0.000 2.179 72 L HA 0.236 4.577 4.340 0.003 0.000 0.208 72 L C 1.013 177.817 176.870 -0.109 0.000 1.096 72 L CA 0.668 55.348 54.840 -0.266 0.000 0.779 72 L CB -0.269 41.541 42.059 -0.416 0.000 0.922 72 L HN 0.304 nan 8.230 nan 0.000 0.443 73 L N 0.832 121.972 121.223 -0.138 0.000 2.727 73 L HA 0.079 4.421 4.340 0.003 0.000 0.237 73 L C -0.064 176.848 176.870 0.070 0.000 1.370 73 L CA -0.472 54.321 54.840 -0.079 0.000 1.248 73 L CB -0.784 41.214 42.059 -0.101 0.000 1.556 73 L HN 0.045 nan 8.230 nan 0.000 0.420 74 D N 2.209 122.692 120.400 0.138 0.000 2.434 74 D HA 0.036 4.678 4.640 0.003 0.000 0.252 74 D C -1.360 174.996 176.300 0.094 0.000 1.185 74 D CA -1.697 52.377 54.000 0.124 0.000 0.886 74 D CB 1.540 42.472 40.800 0.220 0.000 1.148 74 D HN 0.064 nan 8.370 nan 0.000 0.483 75 P HA -0.052 nan 4.420 nan 0.000 0.225 75 P C 0.856 178.181 177.300 0.042 0.000 1.148 75 P CA 0.825 63.959 63.100 0.057 0.000 0.779 75 P CB 0.133 31.864 31.700 0.051 0.000 0.780 76 A N -0.460 122.388 122.820 0.047 0.000 2.070 76 A HA -0.125 4.197 4.320 0.003 0.000 0.220 76 A C 2.010 179.616 177.584 0.037 0.000 1.159 76 A CA 1.112 53.171 52.037 0.036 0.000 0.656 76 A CB -1.491 17.535 19.000 0.043 0.000 0.800 76 A HN 0.185 nan 8.150 nan 0.000 0.453 77 L N -0.431 120.782 121.223 -0.017 0.000 2.395 77 L HA -0.047 4.295 4.340 0.003 0.000 0.218 77 L C 0.364 177.224 176.870 -0.015 0.000 1.130 77 L CA -0.131 54.664 54.840 -0.076 0.000 0.826 77 L CB -0.695 40.981 42.059 -0.639 0.000 0.941 77 L HN 0.375 nan 8.230 nan 0.000 0.451 78 N N 0.747 119.457 118.700 0.018 0.000 2.294 78 N HA -0.083 4.659 4.740 0.003 0.000 0.263 78 N C 0.766 176.307 175.510 0.052 0.000 1.281 78 N CA -0.071 53.041 53.050 0.104 0.000 0.846 78 N CB 0.515 39.050 38.487 0.081 0.000 1.061 78 N HN 0.146 nan 8.380 nan 0.000 0.478 79 R N 1.924 122.485 120.500 0.102 0.000 2.369 79 R HA 0.131 4.473 4.340 0.003 0.000 0.210 79 R C 1.586 177.903 176.300 0.028 0.000 0.881 79 R CA 0.153 56.219 56.100 -0.056 0.000 1.031 79 R CB -0.495 29.649 30.300 -0.260 0.000 1.184 79 R HN 0.584 nan 8.270 nan 0.000 0.581 80 A N 1.627 124.504 122.820 0.095 0.000 1.908 80 A HA -0.210 4.112 4.320 0.003 0.000 0.218 80 A C 2.084 179.841 177.584 0.287 0.000 1.181 80 A CA 1.805 53.920 52.037 0.130 0.000 0.627 80 A CB -0.336 18.661 19.000 -0.005 0.000 0.818 80 A HN 0.374 nan 8.150 nan 0.000 0.445 81 E N -0.395 119.920 120.200 0.191 0.000 2.047 81 E HA -0.118 4.234 4.350 0.003 0.000 0.191 81 E C 1.899 178.575 176.600 0.126 0.000 0.987 81 E CA 1.326 57.836 56.400 0.183 0.000 0.799 81 E CB -0.116 29.654 29.700 0.117 0.000 0.752 81 E HN 0.300 nan 8.360 nan 0.000 0.449 82 V N 1.281 121.233 119.914 0.063 0.000 2.343 82 V HA -0.251 3.871 4.120 0.003 0.000 0.247 82 V C 2.409 178.516 176.094 0.022 0.000 1.051 82 V CA 1.452 63.761 62.300 0.016 0.000 1.036 82 V CB -0.477 31.308 31.823 -0.064 0.000 0.654 82 V HN 0.342 nan 8.190 nan 0.000 0.451 83 L N 0.790 122.045 121.223 0.054 0.000 2.046 83 L HA -0.072 4.270 4.340 0.003 0.000 0.208 83 L C 2.498 179.292 176.870 -0.128 0.000 1.077 83 L CA 2.320 57.150 54.840 -0.017 0.000 0.747 83 L CB -1.113 40.950 42.059 0.008 0.000 0.896 83 L HN 0.241 nan 8.230 nan 0.000 0.432 84 A N -0.566 122.248 122.820 -0.009 0.000 1.908 84 A HA -0.228 4.094 4.320 0.003 0.000 0.218 84 A C 2.383 179.948 177.584 -0.032 0.000 1.181 84 A CA 1.688 53.647 52.037 -0.130 0.000 0.627 84 A CB -0.536 18.564 19.000 0.166 0.000 0.818 84 A HN 0.449 nan 8.150 nan 0.000 0.445 85 R N -0.283 120.227 120.500 0.017 0.000 2.081 85 R HA -0.122 4.220 4.340 0.003 0.000 0.235 85 R C 1.568 177.846 176.300 -0.036 0.000 1.131 85 R CA 1.508 57.620 56.100 0.019 0.000 0.960 85 R CB -0.702 29.616 30.300 0.030 0.000 0.856 85 R HN 0.523 nan 8.270 nan 0.000 0.436 86 D N 0.949 121.303 120.400 -0.077 0.000 2.123 86 D HA -0.142 4.500 4.640 0.003 0.000 0.196 86 D C 2.076 178.256 176.300 -0.201 0.000 0.992 86 D CA 1.004 54.948 54.000 -0.092 0.000 0.833 86 D CB -0.221 40.529 40.800 -0.082 0.000 0.954 86 D HN 0.173 nan 8.370 nan 0.000 0.455 87 L N 0.727 121.701 121.223 -0.415 0.000 2.093 87 L HA -0.149 4.193 4.340 0.003 0.000 0.208 87 L C 1.966 178.583 176.870 -0.422 0.000 1.085 87 L CA 0.885 55.285 54.840 -0.733 0.000 0.755 87 L CB -0.276 40.751 42.059 -1.720 0.000 0.904 87 L HN -0.084 nan 8.230 nan 0.000 0.435 88 D N 0.677 121.044 120.400 -0.055 0.000 2.123 88 D HA -0.197 4.445 4.640 0.003 0.000 0.196 88 D C 2.422 178.750 176.300 0.047 0.000 0.992 88 D CA 1.959 56.056 54.000 0.162 0.000 0.833 88 D CB -0.049 40.847 40.800 0.160 0.000 0.954 88 D HN 0.313 nan 8.370 nan 0.000 0.455 89 K N 0.911 121.310 120.400 -0.002 0.000 2.057 89 K HA -0.027 4.295 4.320 0.003 0.000 0.206 89 K C 2.386 178.985 176.600 -0.002 0.000 1.050 89 K CA 0.862 57.152 56.287 0.005 0.000 0.935 89 K CB -1.183 31.324 32.500 0.012 0.000 0.715 89 K HN 0.176 nan 8.250 nan 0.000 0.439 90 L N 0.832 122.031 121.223 -0.039 0.000 2.093 90 L HA -0.122 4.220 4.340 0.003 0.000 0.208 90 L C 1.896 178.750 176.870 -0.028 0.000 1.085 90 L CA 1.060 55.881 54.840 -0.031 0.000 0.755 90 L CB -0.141 41.871 42.059 -0.078 0.000 0.904 90 L HN 0.429 nan 8.230 nan 0.000 0.435 91 N N -0.576 118.104 118.700 -0.034 0.000 2.299 91 N HA 0.046 4.788 4.740 0.003 0.000 0.187 91 N C 1.421 176.963 175.510 0.053 0.000 1.099 91 N CA 0.992 54.056 53.050 0.022 0.000 0.867 91 N CB 1.084 39.621 38.487 0.084 0.000 0.974 91 N HN 0.392 nan 8.380 nan 0.000 0.477 92 G N 0.971 109.799 108.800 0.047 0.000 2.176 92 G HA2 -0.280 3.682 3.960 0.003 0.000 0.253 92 G HA3 -0.280 3.682 3.960 0.003 0.000 0.253 92 G C 0.128 175.057 174.900 0.048 0.000 0.979 92 G CA 0.766 45.890 45.100 0.041 0.000 0.641 92 G HN 0.730 nan 8.290 nan 0.000 0.530 93 S N -2.383 113.367 115.700 0.083 0.000 2.663 93 S HA 0.601 5.073 4.470 0.003 0.000 0.264 93 S C 0.765 175.424 174.600 0.098 0.000 1.112 93 S CA 0.693 58.929 58.200 0.060 0.000 0.823 93 S CB 0.482 63.691 63.200 0.016 0.000 1.111 93 S HN 1.661 nan 8.310 nan 0.000 0.476 94 S N -0.153 115.515 115.700 -0.053 0.000 2.650 94 S HA 0.086 4.557 4.470 0.003 0.000 0.219 94 S C 1.308 175.627 174.600 -0.469 0.000 0.960 94 S CA 0.833 58.841 58.200 -0.320 0.000 0.925 94 S CB -0.757 62.254 63.200 -0.315 0.000 0.775 94 S HN 0.919 nan 8.310 nan 0.000 0.525 95 E N 2.829 122.916 120.200 -0.187 0.000 2.147 95 E HA -0.251 4.101 4.350 0.003 0.000 0.199 95 E C 1.802 178.303 176.600 -0.166 0.000 1.005 95 E CA 1.749 58.066 56.400 -0.137 0.000 0.810 95 E CB -1.465 28.221 29.700 -0.023 0.000 0.736 95 E HN 0.884 nan 8.360 nan 0.000 0.460 96 W N 1.359 122.585 121.300 -0.124 0.000 2.350 96 W HA -0.044 4.616 4.660 -0.000 0.000 0.289 96 W C 1.571 177.991 176.519 -0.164 0.000 1.215 96 W CA 1.009 58.269 57.345 -0.141 0.000 1.236 96 W CB -0.806 28.546 29.460 -0.179 0.000 1.130 96 W HN 0.029 nan 8.180 nan 0.000 0.541 97 R N 1.269 121.180 120.500 -0.982 0.000 2.105 97 R HA -0.145 4.197 4.340 0.003 0.000 0.239 97 R C 2.395 178.495 176.300 -0.334 0.000 1.135 97 R CA 2.446 58.005 56.100 -0.901 0.000 0.967 97 R CB -0.535 29.103 30.300 -1.102 0.000 0.861 97 R HN 0.272 nan 8.270 nan 0.000 0.442 98 S N -0.628 114.925 115.700 -0.245 0.000 2.540 98 S HA 0.108 4.580 4.470 0.003 0.000 0.218 98 S C 1.617 176.186 174.600 -0.052 0.000 0.977 98 S CA -0.407 57.723 58.200 -0.118 0.000 0.918 98 S CB 0.477 63.609 63.200 -0.113 0.000 0.806 98 S HN 0.233 nan 8.310 nan 0.000 0.496 99 R N 1.653 122.135 120.500 -0.030 0.000 2.105 99 R HA 0.312 4.653 4.340 0.003 0.000 0.214 99 R C 1.084 177.412 176.300 0.047 0.000 1.091 99 R CA 0.427 56.537 56.100 0.015 0.000 1.007 99 R CB -0.247 30.073 30.300 0.033 0.000 0.912 99 R HN 0.627 nan 8.270 nan 0.000 0.450 100 I N -0.197 120.425 120.570 0.088 0.000 2.779 100 I HA 0.261 4.433 4.170 0.003 0.000 0.285 100 I C -0.420 175.756 176.117 0.099 0.000 1.134 100 I CA -0.082 61.284 61.300 0.110 0.000 1.398 100 I CB 1.478 39.583 38.000 0.174 0.000 1.404 100 I HN -0.063 nan 8.210 nan 0.000 0.587 101 T N 3.700 118.305 114.554 0.085 0.000 2.933 101 T HA 0.630 4.981 4.350 0.003 0.000 0.305 101 T C -0.513 174.231 174.700 0.072 0.000 1.092 101 T CA -0.326 61.819 62.100 0.074 0.000 1.008 101 T CB 1.299 70.197 68.868 0.050 0.000 1.102 101 T HN 1.001 nan 8.240 nan 0.000 0.469 102 A N 3.330 126.192 122.820 0.071 0.000 2.520 102 A HA 0.526 4.848 4.320 0.003 0.000 0.245 102 A C 0.970 178.586 177.584 0.054 0.000 1.072 102 A CA 0.173 52.252 52.037 0.069 0.000 0.761 102 A CB -0.359 18.676 19.000 0.058 0.000 1.004 102 A HN 1.270 nan 8.150 nan 0.000 0.499 103 S N 2.937 118.670 115.700 0.056 0.000 2.589 103 S HA 0.261 4.733 4.470 0.003 0.000 0.265 103 S C -1.708 172.916 174.600 0.040 0.000 1.342 103 S CA -0.486 57.738 58.200 0.040 0.000 1.005 103 S CB 0.234 63.452 63.200 0.030 0.000 0.909 103 S HN 0.455 nan 8.310 nan 0.000 0.555 104 P HA -0.116 nan 4.420 nan 0.000 0.215 104 P C 1.627 178.953 177.300 0.044 0.000 1.157 104 P CA 2.199 65.318 63.100 0.031 0.000 0.874 104 P CB -0.306 31.406 31.700 0.020 0.000 0.790 105 A N -0.929 121.915 122.820 0.040 0.000 1.933 105 A HA -0.152 4.170 4.320 0.003 0.000 0.218 105 A C 2.320 179.962 177.584 0.097 0.000 1.175 105 A CA 1.754 53.825 52.037 0.057 0.000 0.628 105 A CB -1.626 17.380 19.000 0.010 0.000 0.814 105 A HN 0.060 nan 8.150 nan 0.000 0.444 106 V N 0.010 119.982 119.914 0.096 0.000 2.453 106 V HA -0.205 3.916 4.120 0.003 0.000 0.247 106 V C 2.367 178.504 176.094 0.072 0.000 1.048 106 V CA 1.657 64.039 62.300 0.136 0.000 1.049 106 V CB -0.623 31.304 31.823 0.173 0.000 0.672 106 V HN 0.567 nan 8.190 nan 0.000 0.457 107 I N 0.329 120.930 120.570 0.051 0.000 2.118 107 I HA -0.290 3.881 4.170 0.003 0.000 0.241 107 I C 2.299 178.422 176.117 0.010 0.000 1.070 107 I CA 1.847 63.160 61.300 0.022 0.000 1.327 107 I CB -0.512 37.503 38.000 0.026 0.000 1.034 107 I HN 0.317 nan 8.210 nan 0.000 0.405 108 D N -0.227 120.204 120.400 0.053 0.000 2.144 108 D HA -0.220 4.422 4.640 0.003 0.000 0.199 108 D C 1.959 178.200 176.300 -0.097 0.000 0.984 108 D CA 1.272 55.321 54.000 0.081 0.000 0.834 108 D CB -0.323 40.621 40.800 0.240 0.000 0.955 108 D HN 0.329 nan 8.370 nan 0.000 0.465 109 Y N 1.795 121.864 120.300 -0.385 0.000 2.163 109 Y HA -0.140 4.411 4.550 0.002 0.000 0.288 109 Y C 2.285 177.831 175.900 -0.590 0.000 1.136 109 Y CA 0.457 58.034 58.100 -0.871 0.000 1.147 109 Y CB -0.673 37.422 38.460 -0.609 0.000 0.987 109 Y HN -0.220 nan 8.280 nan 0.000 0.509 110 V N 1.294 121.044 119.914 -0.274 0.000 2.332 110 V HA -0.366 3.756 4.120 0.003 0.000 0.248 110 V C 2.263 178.224 176.094 -0.222 0.000 1.055 110 V CA 2.125 64.260 62.300 -0.275 0.000 1.038 110 V CB -0.794 30.931 31.823 -0.163 0.000 0.651 110 V HN 0.403 nan 8.190 nan 0.000 0.450 111 N N 0.193 118.798 118.700 -0.158 0.000 2.061 111 N HA -0.228 4.514 4.740 0.003 0.000 0.193 111 N C 1.966 177.392 175.510 -0.139 0.000 1.030 111 N CA 1.785 54.768 53.050 -0.112 0.000 0.856 111 N CB -0.500 37.957 38.487 -0.050 0.000 1.023 111 N HN 0.375 nan 8.380 nan 0.000 0.424 112 R N 1.087 121.457 120.500 -0.217 0.000 2.075 112 R HA 0.105 4.447 4.340 0.003 0.000 0.232 112 R C 2.141 178.280 176.300 -0.269 0.000 1.126 112 R CA 0.974 56.950 56.100 -0.207 0.000 0.963 112 R CB -0.720 29.391 30.300 -0.315 0.000 0.858 112 R HN 0.244 nan 8.270 nan 0.000 0.435 113 L N 0.108 121.111 121.223 -0.368 0.000 2.141 113 L HA -0.083 4.259 4.340 0.003 0.000 0.209 113 L C 2.202 178.940 176.870 -0.221 0.000 1.094 113 L CA 1.523 56.147 54.840 -0.361 0.000 0.763 113 L CB -0.394 41.409 42.059 -0.427 0.000 0.908 113 L HN 0.308 nan 8.230 nan 0.000 0.437 114 E N 0.026 120.116 120.200 -0.183 0.000 2.106 114 E HA -0.207 4.145 4.350 0.003 0.000 0.192 114 E C 2.027 178.575 176.600 -0.088 0.000 0.984 114 E CA 0.979 57.306 56.400 -0.120 0.000 0.806 114 E CB 0.060 29.698 29.700 -0.104 0.000 0.750 114 E HN 0.522 nan 8.360 nan 0.000 0.458 115 E N 0.668 120.817 120.200 -0.084 0.000 2.072 115 E HA -0.139 4.213 4.350 0.003 0.000 0.191 115 E C 2.072 178.645 176.600 -0.045 0.000 0.985 115 E CA 0.682 57.052 56.400 -0.050 0.000 0.801 115 E CB -0.006 29.675 29.700 -0.031 0.000 0.750 115 E HN 0.226 nan 8.360 nan 0.000 0.452 116 I N 0.886 121.416 120.570 -0.067 0.000 2.163 116 I HA -0.317 3.855 4.170 0.003 0.000 0.243 116 I C 2.734 178.823 176.117 -0.047 0.000 1.085 116 I CA 1.145 62.414 61.300 -0.051 0.000 1.347 116 I CB -0.250 37.693 38.000 -0.094 0.000 1.044 116 I HN 0.067 nan 8.210 nan 0.000 0.408 117 R N 0.953 121.417 120.500 -0.061 0.000 2.080 117 R HA -0.225 4.117 4.340 0.003 0.000 0.236 117 R C 1.887 178.165 176.300 -0.036 0.000 1.137 117 R CA 2.307 58.380 56.100 -0.045 0.000 0.943 117 R CB -0.291 29.977 30.300 -0.054 0.000 0.846 117 R HN 0.313 nan 8.270 nan 0.000 0.431 118 D N 0.025 120.402 120.400 -0.039 0.000 2.144 118 D HA -0.155 4.487 4.640 0.003 0.000 0.199 118 D C 1.379 177.662 176.300 -0.028 0.000 0.984 118 D CA 1.156 55.137 54.000 -0.031 0.000 0.834 118 D CB -0.434 40.348 40.800 -0.030 0.000 0.955 118 D HN 0.246 nan 8.370 nan 0.000 0.465 119 N N 0.079 118.762 118.700 -0.029 0.000 2.398 119 N HA -0.076 4.665 4.740 0.003 0.000 0.188 119 N C -0.327 175.160 175.510 -0.039 0.000 1.122 119 N CA 0.022 53.053 53.050 -0.031 0.000 0.866 119 N CB 0.193 38.663 38.487 -0.027 0.000 0.970 119 N HN -0.244 nan 8.380 nan 0.000 0.462 120 V N 1.174 121.067 119.914 -0.036 0.000 5.637 120 V HA -0.264 3.858 4.120 0.003 0.000 0.246 120 V C -0.173 175.877 176.094 -0.074 0.000 0.678 120 V CA 1.072 63.347 62.300 -0.042 0.000 0.578 120 V CB -1.691 30.112 31.823 -0.033 0.000 0.235 120 V HN 0.446 nan 8.190 nan 0.000 0.609 121 D N 1.576 121.940 120.400 -0.060 0.000 2.453 121 D HA 0.439 5.081 4.640 0.003 0.000 0.223 121 D C 1.317 177.538 176.300 -0.132 0.000 1.183 121 D CA 0.691 54.651 54.000 -0.067 0.000 0.933 121 D CB 1.161 41.985 40.800 0.040 0.000 1.038 121 D HN 0.354 nan 8.370 nan 0.000 0.513 122 G N 4.448 113.024 108.800 -0.373 0.000 2.480 122 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 122 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 122 G C -0.726 173.968 174.900 -0.343 0.000 1.200 122 G CA 0.369 45.076 45.100 -0.655 0.000 0.782 122 G HN 0.432 nan 8.290 nan 0.000 0.554 123 P HA -0.131 nan 4.420 nan 0.000 0.216 123 P C 2.240 179.549 177.300 0.014 0.000 1.157 123 P CA 2.273 65.378 63.100 0.008 0.000 0.880 123 P CB -0.179 31.564 31.700 0.070 0.000 0.791 124 A N -0.343 122.467 122.820 -0.016 0.000 1.902 124 A HA -0.174 4.147 4.320 0.003 0.000 0.217 124 A C 2.156 179.834 177.584 0.157 0.000 1.181 124 A CA 1.327 53.351 52.037 -0.021 0.000 0.623 124 A CB -1.686 17.346 19.000 0.054 0.000 0.818 124 A HN 0.151 nan 8.150 nan 0.000 0.443 125 L N 0.245 121.539 121.223 0.118 0.000 2.046 125 L HA -0.104 4.238 4.340 0.003 0.000 0.208 125 L C 2.382 179.401 176.870 0.248 0.000 1.077 125 L CA 2.054 56.992 54.840 0.162 0.000 0.747 125 L CB -0.902 41.221 42.059 0.105 0.000 0.896 125 L HN 0.251 nan 8.230 nan 0.000 0.432 126 V N 0.883 120.930 119.914 0.221 0.000 2.332 126 V HA -0.287 3.835 4.120 0.003 0.000 0.248 126 V C 3.052 179.324 176.094 0.297 0.000 1.055 126 V CA 1.569 64.019 62.300 0.250 0.000 1.038 126 V CB -1.176 30.779 31.823 0.219 0.000 0.651 126 V HN 0.603 nan 8.190 nan 0.000 0.450 127 A N -0.899 122.032 122.820 0.184 0.000 1.873 127 A HA -0.299 4.023 4.320 0.003 0.000 0.218 127 A C 2.141 179.781 177.584 0.093 0.000 1.193 127 A CA 2.166 54.260 52.037 0.096 0.000 0.629 127 A CB -0.873 18.099 19.000 -0.046 0.000 0.826 127 A HN 0.681 nan 8.150 nan 0.000 0.447 128 H N -2.231 116.911 119.070 0.120 0.000 2.423 128 H HA -0.108 4.451 4.556 0.005 0.000 0.297 128 H C 2.088 177.472 175.328 0.093 0.000 1.075 128 H CA 1.499 57.587 56.048 0.068 0.000 1.342 128 H CB -0.242 29.551 29.762 0.052 0.000 1.395 128 H HN 0.727 nan 8.280 nan 0.000 0.530 129 H N 0.220 119.444 119.070 0.257 0.000 2.299 129 H HA -0.174 4.384 4.556 0.002 0.000 0.302 129 H C 2.214 177.762 175.328 0.367 0.000 1.078 129 H CA 1.649 57.919 56.048 0.371 0.000 1.323 129 H CB -0.237 29.808 29.762 0.473 0.000 1.381 129 H HN 0.311 nan 8.280 nan 0.000 0.498 130 Y N 1.472 122.006 120.300 0.390 0.000 2.097 130 Y HA -0.247 4.305 4.550 0.002 0.000 0.282 130 Y C 2.580 178.454 175.900 -0.045 0.000 1.152 130 Y CA 1.930 60.146 58.100 0.193 0.000 1.136 130 Y CB -0.752 37.860 38.460 0.252 0.000 0.975 130 Y HN -0.028 nan 8.280 nan 0.000 0.498 131 V N 1.195 120.995 119.914 -0.190 0.000 2.252 131 V HA -0.344 3.778 4.120 0.003 0.000 0.249 131 V C 2.641 178.490 176.094 -0.407 0.000 1.056 131 V CA 2.373 64.339 62.300 -0.557 0.000 1.022 131 V CB -0.625 30.727 31.823 -0.785 0.000 0.641 131 V HN 0.358 nan 8.190 nan 0.000 0.445 132 R N -1.001 119.325 120.500 -0.290 0.000 2.062 132 R HA -0.090 4.251 4.340 0.003 0.000 0.231 132 R C 2.208 178.411 176.300 -0.161 0.000 1.136 132 R CA 1.760 57.725 56.100 -0.225 0.000 0.948 132 R CB -0.997 29.053 30.300 -0.416 0.000 0.845 132 R HN 0.590 nan 8.270 nan 0.000 0.430 133 Y N 0.672 120.923 120.300 -0.081 0.000 2.220 133 Y HA -0.045 4.508 4.550 0.004 0.000 0.291 133 Y C 2.355 178.096 175.900 -0.265 0.000 1.129 133 Y CA 0.468 58.484 58.100 -0.141 0.000 1.161 133 Y CB -0.494 37.797 38.460 -0.281 0.000 0.997 133 Y HN -0.091 nan 8.280 nan 0.000 0.522 134 L N -0.540 120.522 121.223 -0.269 0.000 2.131 134 L HA -0.132 4.210 4.340 0.003 0.000 0.210 134 L C 2.393 179.160 176.870 -0.172 0.000 1.092 134 L CA 1.883 56.516 54.840 -0.345 0.000 0.759 134 L CB -1.698 40.002 42.059 -0.599 0.000 0.903 134 L HN 0.382 nan 8.230 nan 0.000 0.435 135 G N -0.397 108.333 108.800 -0.117 0.000 2.421 135 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 135 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 135 G C 1.193 176.196 174.900 0.172 0.000 1.171 135 G CA 0.587 45.726 45.100 0.064 0.000 0.775 135 G HN 0.327 nan 8.290 nan 0.000 0.543 136 D N 0.675 121.204 120.400 0.215 0.000 2.149 136 D HA -0.081 4.561 4.640 0.003 0.000 0.198 136 D C 2.357 178.806 176.300 0.249 0.000 0.990 136 D CA 0.651 54.854 54.000 0.339 0.000 0.839 136 D CB -0.236 40.799 40.800 0.392 0.000 0.948 136 D HN 0.306 nan 8.370 nan 0.000 0.460 137 L N 0.236 121.467 121.223 0.013 0.000 2.599 137 L HA 0.022 4.364 4.340 0.003 0.000 0.230 137 L C 1.793 178.663 176.870 0.000 0.000 1.141 137 L CA 0.141 54.918 54.840 -0.105 0.000 0.877 137 L CB -0.006 41.869 42.059 -0.308 0.000 1.009 137 L HN 0.045 nan 8.230 nan 0.000 0.447 138 S N -2.162 113.574 115.700 0.061 0.000 3.799 138 S HA 0.157 4.629 4.470 0.003 0.000 0.170 138 S C 1.848 176.507 174.600 0.099 0.000 0.840 138 S CA 0.442 58.683 58.200 0.068 0.000 1.025 138 S CB -0.526 62.710 63.200 0.060 0.000 1.455 138 S HN 0.098 nan 8.310 nan 0.000 0.804 139 G N 1.388 110.268 108.800 0.134 0.000 2.450 139 G HA2 0.069 4.031 3.960 0.003 0.000 0.220 139 G HA3 0.069 4.031 3.960 0.003 0.000 0.220 139 G C 1.411 176.404 174.900 0.155 0.000 1.130 139 G CA 0.977 46.165 45.100 0.146 0.000 0.760 139 G HN 0.816 nan 8.290 nan 0.000 0.557 140 G N 0.058 109.009 108.800 0.252 0.000 2.422 140 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 140 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 140 G C 1.808 176.714 174.900 0.009 0.000 1.146 140 G CA 1.024 46.330 45.100 0.343 0.000 0.769 140 G HN 0.391 nan 8.290 nan 0.000 0.547 141 Q N 0.303 120.152 119.800 0.082 0.000 2.170 141 Q HA -0.053 4.289 4.340 0.003 0.000 0.203 141 Q C 2.903 178.847 176.000 -0.093 0.000 0.976 141 Q CA 0.996 56.801 55.803 0.002 0.000 0.858 141 Q CB -0.750 28.020 28.738 0.053 0.000 0.907 141 Q HN 0.454 nan 8.270 nan 0.000 0.433 142 V N 1.103 120.975 119.914 -0.070 0.000 2.323 142 V HA -0.215 3.907 4.120 0.003 0.000 0.244 142 V C 2.366 178.359 176.094 -0.169 0.000 1.041 142 V CA 1.283 63.527 62.300 -0.093 0.000 1.025 142 V CB -0.602 31.197 31.823 -0.040 0.000 0.656 142 V HN 0.217 nan 8.190 nan 0.000 0.451 143 I N 0.894 121.350 120.570 -0.189 0.000 2.151 143 I HA -0.310 3.862 4.170 0.003 0.000 0.243 143 I C 2.712 178.546 176.117 -0.472 0.000 1.080 143 I CA 1.795 62.931 61.300 -0.274 0.000 1.339 143 I CB -0.675 37.211 38.000 -0.191 0.000 1.039 143 I HN 0.297 nan 8.210 nan 0.000 0.409 144 A N 0.682 123.089 122.820 -0.689 0.000 1.902 144 A HA -0.265 4.056 4.320 0.003 0.000 0.217 144 A C 2.390 179.798 177.584 -0.294 0.000 1.181 144 A CA 2.074 53.799 52.037 -0.520 0.000 0.623 144 A CB -0.655 18.138 19.000 -0.346 0.000 0.818 144 A HN 0.358 nan 8.150 nan 0.000 0.443 145 R N -1.336 119.020 120.500 -0.241 0.000 2.081 145 R HA -0.107 4.235 4.340 0.003 0.000 0.235 145 R C 1.996 178.128 176.300 -0.280 0.000 1.131 145 R CA 1.941 57.918 56.100 -0.204 0.000 0.960 145 R CB -0.269 29.932 30.300 -0.165 0.000 0.856 145 R HN 0.397 nan 8.270 nan 0.000 0.436 146 M N -0.454 118.948 119.600 -0.330 0.000 2.254 146 M HA -0.040 4.442 4.480 0.003 0.000 0.265 146 M C 1.925 177.963 176.300 -0.437 0.000 1.066 146 M CA 1.235 56.251 55.300 -0.473 0.000 1.123 146 M CB -0.585 31.780 32.600 -0.391 0.000 1.388 146 M HN 0.184 nan 8.290 nan 0.000 0.425 147 M N 0.036 119.439 119.600 -0.329 0.000 2.108 147 M HA -0.187 4.294 4.480 0.003 0.000 0.261 147 M C 2.098 178.284 176.300 -0.191 0.000 1.066 147 M CA 1.577 56.719 55.300 -0.264 0.000 1.107 147 M CB -1.447 30.814 32.600 -0.565 0.000 1.356 147 M HN 0.356 nan 8.290 nan 0.000 0.406 148 Q N 0.752 120.429 119.800 -0.206 0.000 2.020 148 Q HA -0.105 4.237 4.340 0.003 0.000 0.198 148 Q C 2.161 178.066 176.000 -0.158 0.000 0.974 148 Q CA 1.378 57.097 55.803 -0.139 0.000 0.829 148 Q CB -0.075 28.592 28.738 -0.117 0.000 0.894 148 Q HN 0.483 nan 8.270 nan 0.000 0.433 149 R N -0.691 119.662 120.500 -0.246 0.000 2.066 149 R HA -0.122 4.220 4.340 0.003 0.000 0.232 149 R C 2.327 178.487 176.300 -0.234 0.000 1.131 149 R CA 1.406 57.352 56.100 -0.257 0.000 0.955 149 R CB -0.392 29.698 30.300 -0.351 0.000 0.851 149 R HN 0.414 nan 8.270 nan 0.000 0.432 150 H N -0.956 117.880 119.070 -0.390 0.000 2.372 150 H HA -0.039 4.519 4.556 0.003 0.000 0.301 150 H C 1.207 176.243 175.328 -0.487 0.000 1.065 150 H CA 1.159 56.852 56.048 -0.592 0.000 1.364 150 H CB -0.040 29.053 29.762 -1.115 0.000 1.406 150 H HN 0.345 nan 8.280 nan 0.000 0.521 151 Y N -1.362 118.964 120.300 0.043 0.000 2.481 151 Y HA 0.295 4.847 4.550 0.004 0.000 0.247 151 Y C 1.597 177.488 175.900 -0.014 0.000 1.151 151 Y CA -0.015 58.087 58.100 0.004 0.000 1.238 151 Y CB 0.962 39.414 38.460 -0.014 0.000 1.179 151 Y HN 0.207 nan 8.280 nan 0.000 0.524 152 G N 1.446 110.283 108.800 0.062 0.000 2.225 152 G HA2 -0.290 3.672 3.960 0.003 0.000 0.267 152 G HA3 -0.290 3.672 3.960 0.003 0.000 0.267 152 G C -0.030 174.892 174.900 0.037 0.000 1.024 152 G CA 0.215 45.334 45.100 0.032 0.000 0.784 152 G HN 0.139 nan 8.290 nan 0.000 0.507 153 V N 0.811 120.746 119.914 0.034 0.000 2.655 153 V HA 0.162 4.283 4.120 0.003 0.000 0.300 153 V C 1.007 177.109 176.094 0.012 0.000 1.044 153 V CA -0.242 62.075 62.300 0.028 0.000 1.095 153 V CB 1.398 33.212 31.823 -0.016 0.000 0.952 153 V HN 0.454 nan 8.190 nan 0.000 0.485 154 D N 6.100 126.517 120.400 0.029 0.000 2.351 154 D HA 0.148 4.790 4.640 0.003 0.000 0.251 154 D C -1.735 174.581 176.300 0.027 0.000 1.137 154 D CA -1.573 52.439 54.000 0.020 0.000 0.879 154 D CB 2.096 42.909 40.800 0.022 0.000 1.181 154 D HN 0.271 nan 8.370 nan 0.000 0.448 155 P HA -0.108 nan 4.420 nan 0.000 0.226 155 P C 0.826 178.147 177.300 0.035 0.000 1.146 155 P CA 0.608 63.723 63.100 0.025 0.000 0.773 155 P CB 0.346 32.045 31.700 -0.001 0.000 0.772 156 E N 0.395 120.611 120.200 0.025 0.000 2.204 156 E HA -0.114 4.238 4.350 0.003 0.000 0.195 156 E C 1.529 178.157 176.600 0.047 0.000 0.990 156 E CA 1.111 57.526 56.400 0.025 0.000 0.821 156 E CB -0.882 28.827 29.700 0.016 0.000 0.750 156 E HN 0.114 nan 8.360 nan 0.000 0.477 157 A N -0.395 122.469 122.820 0.073 0.000 2.415 157 A HA 0.265 4.587 4.320 0.003 0.000 0.248 157 A C 0.744 178.445 177.584 0.195 0.000 1.299 157 A CA -0.205 51.895 52.037 0.106 0.000 0.899 157 A CB 0.032 19.102 19.000 0.116 0.000 0.997 157 A HN 0.225 nan 8.150 nan 0.000 0.506 158 L N -1.244 120.091 121.223 0.187 0.000 3.289 158 L HA 0.234 4.576 4.340 0.003 0.000 0.291 158 L C 1.871 178.892 176.870 0.251 0.000 1.279 158 L CA 0.142 55.169 54.840 0.313 0.000 1.025 158 L CB 0.616 42.834 42.059 0.266 0.000 1.413 158 L HN 0.396 nan 8.230 nan 0.000 0.593 159 G N 0.149 109.029 108.800 0.134 0.000 2.443 159 G HA2 -0.303 3.659 3.960 0.003 0.000 0.219 159 G HA3 -0.303 3.659 3.960 0.003 0.000 0.219 159 G C 1.321 176.197 174.900 -0.039 0.000 1.131 159 G CA 0.284 45.426 45.100 0.071 0.000 0.775 159 G HN 0.386 nan 8.290 nan 0.000 0.547 160 F N 0.915 120.724 119.950 -0.235 0.000 2.147 160 F HA -0.197 4.332 4.527 0.004 0.000 0.301 160 F C 1.983 177.382 175.800 -0.668 0.000 1.084 160 F CA 1.395 59.081 58.000 -0.524 0.000 1.268 160 F CB -0.082 38.515 39.000 -0.671 0.000 1.009 160 F HN 0.261 nan 8.300 nan 0.000 0.486 161 Y N -2.027 118.196 120.300 -0.128 0.000 2.466 161 Y HA 0.050 4.602 4.550 0.004 0.000 0.272 161 Y C 0.902 176.740 175.900 -0.102 0.000 1.169 161 Y CA 0.343 58.368 58.100 -0.125 0.000 1.285 161 Y CB -0.466 38.072 38.460 0.130 0.000 1.078 161 Y HN 0.027 nan 8.280 nan 0.000 0.523 162 H N 0.010 118.980 119.070 -0.167 0.000 2.519 162 H HA 0.234 4.791 4.556 0.003 0.000 0.316 162 H C -1.606 173.550 175.328 -0.287 0.000 1.065 162 H CA -0.684 55.312 56.048 -0.085 0.000 1.264 162 H CB 0.447 30.190 29.762 -0.031 0.000 1.413 162 H HN -0.038 nan 8.280 nan 0.000 0.465 163 F N 3.741 123.270 119.950 -0.701 0.000 2.361 163 F HA 0.163 4.691 4.527 0.003 0.000 0.364 163 F C 0.739 176.150 175.800 -0.649 0.000 1.117 163 F CA -0.650 57.010 58.000 -0.567 0.000 1.071 163 F CB 1.120 39.864 39.000 -0.426 0.000 1.188 163 F HN 0.552 nan 8.300 nan 0.000 0.464 164 E N 2.106 122.114 120.200 -0.320 0.000 2.373 164 E HA 0.330 4.682 4.350 0.003 0.000 0.267 164 E C 1.094 177.666 176.600 -0.046 0.000 1.032 164 E CA 0.486 56.809 56.400 -0.129 0.000 0.889 164 E CB 0.850 30.550 29.700 0.001 0.000 0.984 164 E HN 0.929 nan 8.360 nan 0.000 0.425 165 G N 4.239 113.041 108.800 0.003 0.000 2.233 165 G HA2 -0.257 3.705 3.960 0.003 0.000 0.270 165 G HA3 -0.257 3.705 3.960 0.003 0.000 0.270 165 G C 0.089 174.998 174.900 0.016 0.000 1.011 165 G CA 0.558 45.672 45.100 0.023 0.000 0.762 165 G HN 0.519 nan 8.290 nan 0.000 0.511 166 I N 0.251 120.803 120.570 -0.031 0.000 2.390 166 I HA 0.485 4.657 4.170 0.003 0.000 0.283 166 I C 1.256 177.364 176.117 -0.016 0.000 1.016 166 I CA -0.201 61.065 61.300 -0.058 0.000 1.151 166 I CB 1.342 39.164 38.000 -0.296 0.000 1.293 166 I HN 0.095 nan 8.210 nan 0.000 0.458 167 A N 4.718 127.560 122.820 0.038 0.000 1.935 167 A HA 0.198 4.520 4.320 0.003 0.000 0.214 167 A C 1.337 178.950 177.584 0.048 0.000 1.178 167 A CA 1.013 53.079 52.037 0.048 0.000 0.640 167 A CB -0.028 19.005 19.000 0.054 0.000 0.825 167 A HN 0.552 nan 8.150 nan 0.000 0.447 168 K N 0.278 120.714 120.400 0.059 0.000 2.535 168 K HA 0.694 5.016 4.320 0.003 0.000 0.253 168 K C 0.327 176.971 176.600 0.073 0.000 0.953 168 K CA -0.440 55.883 56.287 0.059 0.000 0.863 168 K CB 0.116 32.651 32.500 0.059 0.000 1.111 168 K HN 0.239 nan 8.250 nan 0.000 0.431 169 L N 0.735 121.982 121.223 0.041 0.000 2.046 169 L HA -0.165 4.176 4.340 0.003 0.000 0.208 169 L C 2.782 179.697 176.870 0.076 0.000 1.077 169 L CA 1.741 56.598 54.840 0.028 0.000 0.747 169 L CB -0.068 41.984 42.059 -0.012 0.000 0.896 169 L HN 0.876 nan 8.230 nan 0.000 0.432 170 K N 0.373 120.810 120.400 0.062 0.000 2.063 170 K HA -0.165 4.157 4.320 0.003 0.000 0.208 170 K C 2.029 178.675 176.600 0.076 0.000 1.048 170 K CA 1.468 57.793 56.287 0.063 0.000 0.928 170 K CB 0.008 32.536 32.500 0.047 0.000 0.713 170 K HN 0.083 nan 8.250 nan 0.000 0.442 171 V N 0.665 120.626 119.914 0.079 0.000 2.343 171 V HA -0.261 3.861 4.120 0.003 0.000 0.247 171 V C 2.098 178.238 176.094 0.077 0.000 1.051 171 V CA 1.908 64.249 62.300 0.068 0.000 1.036 171 V CB -0.638 31.222 31.823 0.061 0.000 0.654 171 V HN 0.365 nan 8.190 nan 0.000 0.451 172 Y N 1.073 121.379 120.300 0.011 0.000 2.114 172 Y HA -0.264 4.288 4.550 0.003 0.000 0.284 172 Y C 2.580 178.511 175.900 0.052 0.000 1.143 172 Y CA 2.045 60.154 58.100 0.015 0.000 1.135 172 Y CB -0.118 38.316 38.460 -0.042 0.000 0.980 172 Y HN 0.153 nan 8.280 nan 0.000 0.499 173 K N -0.265 120.266 120.400 0.219 0.000 2.097 173 K HA -0.178 4.144 4.320 0.003 0.000 0.206 173 K C 1.569 178.249 176.600 0.134 0.000 1.049 173 K CA 1.570 57.951 56.287 0.157 0.000 0.933 173 K CB -0.189 32.371 32.500 0.099 0.000 0.717 173 K HN 0.349 nan 8.250 nan 0.000 0.442 174 D N 0.969 121.422 120.400 0.088 0.000 2.117 174 D HA -0.133 4.509 4.640 0.003 0.000 0.198 174 D C 1.724 178.051 176.300 0.044 0.000 0.982 174 D CA 1.151 55.192 54.000 0.068 0.000 0.828 174 D CB -0.103 40.724 40.800 0.045 0.000 0.967 174 D HN 0.298 nan 8.370 nan 0.000 0.464 175 E N -0.470 119.727 120.200 -0.006 0.000 2.106 175 E HA -0.180 4.172 4.350 0.003 0.000 0.192 175 E C 1.934 178.500 176.600 -0.057 0.000 0.984 175 E CA 0.407 56.769 56.400 -0.063 0.000 0.806 175 E CB -0.183 29.433 29.700 -0.140 0.000 0.750 175 E HN 0.331 nan 8.360 nan 0.000 0.458 176 Y N 1.960 122.161 120.300 -0.165 0.000 2.081 176 Y HA -0.252 4.300 4.550 0.002 0.000 0.280 176 Y C 2.244 178.149 175.900 0.008 0.000 1.163 176 Y CA 1.817 59.872 58.100 -0.074 0.000 1.135 176 Y CB 0.053 38.524 38.460 0.019 0.000 0.970 176 Y HN -0.146 nan 8.280 nan 0.000 0.498 177 R N -0.572 120.097 120.500 0.281 0.000 2.115 177 R HA -0.154 4.188 4.340 0.003 0.000 0.230 177 R C 2.085 178.418 176.300 0.055 0.000 1.111 177 R CA 1.244 57.463 56.100 0.199 0.000 0.976 177 R CB -0.255 30.156 30.300 0.186 0.000 0.870 177 R HN 0.234 nan 8.270 nan 0.000 0.445 178 E N 1.483 121.694 120.200 0.019 0.000 2.077 178 E HA -0.159 4.193 4.350 0.003 0.000 0.193 178 E C 1.515 178.074 176.600 -0.068 0.000 0.989 178 E CA 1.563 57.949 56.400 -0.023 0.000 0.800 178 E CB 0.082 29.766 29.700 -0.027 0.000 0.746 178 E HN 0.158 nan 8.360 nan 0.000 0.452 179 K N -0.139 120.191 120.400 -0.117 0.000 2.063 179 K HA -0.123 4.199 4.320 0.003 0.000 0.208 179 K C 2.306 178.799 176.600 -0.179 0.000 1.048 179 K CA 1.340 57.519 56.287 -0.180 0.000 0.928 179 K CB -0.275 32.060 32.500 -0.275 0.000 0.713 179 K HN 0.158 nan 8.250 nan 0.000 0.442 180 L N 1.300 122.424 121.223 -0.165 0.000 1.989 180 L HA -0.257 4.084 4.340 0.003 0.000 0.211 180 L C 1.967 178.793 176.870 -0.074 0.000 1.071 180 L CA 1.181 55.953 54.840 -0.112 0.000 0.749 180 L CB -0.657 41.376 42.059 -0.044 0.000 0.890 180 L HN 0.243 nan 8.230 nan 0.000 0.431 181 N N 0.532 119.202 118.700 -0.049 0.000 2.192 181 N HA -0.204 4.538 4.740 0.003 0.000 0.188 181 N C 1.209 176.690 175.510 -0.048 0.000 1.013 181 N CA 1.511 54.539 53.050 -0.037 0.000 0.863 181 N CB -0.583 37.891 38.487 -0.021 0.000 0.990 181 N HN 0.483 nan 8.380 nan 0.000 0.430 182 N N -0.422 118.236 118.700 -0.070 0.000 2.280 182 N HA 0.087 4.829 4.740 0.003 0.000 0.192 182 N C -0.390 175.061 175.510 -0.097 0.000 1.109 182 N CA -0.296 52.709 53.050 -0.075 0.000 0.855 182 N CB 0.391 38.831 38.487 -0.079 0.000 0.974 182 N HN 0.053 nan 8.380 nan 0.000 0.482 183 L N 2.183 123.339 121.223 -0.111 0.000 2.410 183 L HA 0.209 4.551 4.340 0.003 0.000 0.273 183 L C 0.344 177.164 176.870 -0.083 0.000 1.144 183 L CA 0.062 54.817 54.840 -0.142 0.000 0.863 183 L CB -0.349 41.620 42.059 -0.149 0.000 1.140 183 L HN 0.143 nan 8.230 nan 0.000 0.463 184 E N 6.636 126.783 120.200 -0.089 0.000 2.223 184 E HA 0.529 4.881 4.350 0.003 0.000 0.282 184 E C -1.074 175.550 176.600 0.040 0.000 1.046 184 E CA -0.235 56.150 56.400 -0.025 0.000 0.857 184 E CB 0.348 30.032 29.700 -0.026 0.000 1.055 184 E HN 0.675 nan 8.360 nan 0.000 0.409 185 L N 1.801 123.058 121.223 0.058 0.000 2.445 185 L HA 0.516 4.858 4.340 0.003 0.000 0.262 185 L C 0.579 177.489 176.870 0.067 0.000 0.974 185 L CA -1.139 53.762 54.840 0.101 0.000 0.822 185 L CB 2.691 44.810 42.059 0.100 0.000 1.339 185 L HN 0.693 nan 8.230 nan 0.000 0.409 186 S N -0.637 115.104 115.700 0.069 0.000 2.614 186 S HA 0.141 4.613 4.470 0.003 0.000 0.265 186 S C 0.460 175.086 174.600 0.042 0.000 1.303 186 S CA -0.536 57.691 58.200 0.045 0.000 1.000 186 S CB 1.115 64.337 63.200 0.036 0.000 0.935 186 S HN 0.626 nan 8.310 nan 0.000 0.551 187 D N 1.309 121.727 120.400 0.030 0.000 2.116 187 D HA -0.113 4.529 4.640 0.003 0.000 0.193 187 D C 1.835 178.157 176.300 0.036 0.000 0.998 187 D CA 1.924 55.941 54.000 0.029 0.000 0.836 187 D CB -0.487 40.326 40.800 0.020 0.000 0.951 187 D HN 0.774 nan 8.370 nan 0.000 0.449 188 E N 0.615 120.834 120.200 0.032 0.000 2.077 188 E HA -0.150 4.201 4.350 0.003 0.000 0.193 188 E C 2.186 178.825 176.600 0.066 0.000 0.989 188 E CA 0.821 57.242 56.400 0.035 0.000 0.800 188 E CB -0.201 29.504 29.700 0.009 0.000 0.746 188 E HN 0.387 nan 8.360 nan 0.000 0.452 189 Q N 0.081 119.921 119.800 0.067 0.000 2.124 189 Q HA -0.144 4.197 4.340 0.003 0.000 0.202 189 Q C 2.302 178.375 176.000 0.120 0.000 0.977 189 Q CA 1.253 57.119 55.803 0.104 0.000 0.850 189 Q CB -0.117 28.677 28.738 0.094 0.000 0.901 189 Q HN 0.151 nan 8.270 nan 0.000 0.429 190 R N 0.991 121.543 120.500 0.086 0.000 2.066 190 R HA -0.153 4.189 4.340 0.003 0.000 0.232 190 R C 1.813 178.148 176.300 0.058 0.000 1.131 190 R CA 1.465 57.604 56.100 0.064 0.000 0.955 190 R CB 0.087 30.414 30.300 0.045 0.000 0.851 190 R HN 0.266 nan 8.270 nan 0.000 0.432 191 E N -0.876 119.363 120.200 0.065 0.000 2.085 191 E HA -0.276 4.076 4.350 0.003 0.000 0.194 191 E C 1.914 178.572 176.600 0.097 0.000 0.994 191 E CA 1.661 58.101 56.400 0.067 0.000 0.801 191 E CB -0.253 29.485 29.700 0.062 0.000 0.743 191 E HN 0.447 nan 8.360 nan 0.000 0.453 192 H N 0.889 119.969 119.070 0.018 0.000 2.319 192 H HA -0.095 4.462 4.556 0.002 0.000 0.299 192 H C 2.046 177.394 175.328 0.033 0.000 1.092 192 H CA 1.586 57.647 56.048 0.021 0.000 1.302 192 H CB -0.349 29.419 29.762 0.010 0.000 1.373 192 H HN 0.120 nan 8.280 nan 0.000 0.497 193 L N -0.411 120.776 121.223 -0.060 0.000 2.012 193 L HA -0.188 4.154 4.340 0.003 0.000 0.210 193 L C 2.217 179.042 176.870 -0.075 0.000 1.073 193 L CA 1.472 56.261 54.840 -0.085 0.000 0.748 193 L CB -0.275 41.789 42.059 0.008 0.000 0.891 193 L HN 0.326 nan 8.230 nan 0.000 0.431 194 L N -0.122 121.082 121.223 -0.031 0.000 2.046 194 L HA -0.235 4.107 4.340 0.003 0.000 0.208 194 L C 2.674 179.534 176.870 -0.015 0.000 1.077 194 L CA 1.494 56.325 54.840 -0.015 0.000 0.747 194 L CB -0.645 41.417 42.059 0.004 0.000 0.896 194 L HN 0.297 nan 8.230 nan 0.000 0.432 195 K N 0.474 120.865 120.400 -0.017 0.000 2.002 195 K HA -0.197 4.125 4.320 0.003 0.000 0.209 195 K C 1.869 178.446 176.600 -0.039 0.000 1.048 195 K CA 1.619 57.904 56.287 -0.004 0.000 0.930 195 K CB -0.407 32.122 32.500 0.047 0.000 0.714 195 K HN 0.119 nan 8.250 nan 0.000 0.438 196 E N 0.352 120.486 120.200 -0.110 0.000 2.153 196 E HA -0.137 4.214 4.350 0.003 0.000 0.194 196 E C 1.999 178.477 176.600 -0.203 0.000 0.988 196 E CA 1.332 57.661 56.400 -0.118 0.000 0.811 196 E CB -0.345 29.256 29.700 -0.164 0.000 0.746 196 E HN 0.505 nan 8.360 nan 0.000 0.466 197 A N 0.710 123.446 122.820 -0.141 0.000 1.898 197 A HA -0.139 4.183 4.320 0.003 0.000 0.216 197 A C 2.468 180.045 177.584 -0.012 0.000 1.181 197 A CA 1.886 53.853 52.037 -0.117 0.000 0.620 197 A CB -0.835 18.174 19.000 0.014 0.000 0.819 197 A HN 0.202 nan 8.150 nan 0.000 0.442 198 T N 0.391 114.980 114.554 0.059 0.000 2.652 198 T HA -0.157 4.195 4.350 0.003 0.000 0.267 198 T C 1.569 176.268 174.700 -0.003 0.000 1.039 198 T CA 1.745 63.905 62.100 0.099 0.000 1.153 198 T CB -0.518 68.379 68.868 0.048 0.000 0.863 198 T HN 0.478 nan 8.240 nan 0.000 0.428 199 D N 1.204 121.553 120.400 -0.085 0.000 2.133 199 D HA -0.095 4.547 4.640 0.003 0.000 0.195 199 D C 2.298 178.488 176.300 -0.183 0.000 0.997 199 D CA 1.359 55.248 54.000 -0.185 0.000 0.840 199 D CB -0.588 40.182 40.800 -0.049 0.000 0.947 199 D HN 0.421 nan 8.370 nan 0.000 0.452 200 A N 0.136 122.833 122.820 -0.205 0.000 1.883 200 A HA -0.187 4.135 4.320 0.003 0.000 0.217 200 A C 2.209 179.566 177.584 -0.378 0.000 1.186 200 A CA 1.224 53.061 52.037 -0.333 0.000 0.624 200 A CB -1.147 17.416 19.000 -0.728 0.000 0.822 200 A HN 0.218 nan 8.150 nan 0.000 0.444 201 F N -0.223 119.606 119.950 -0.202 0.000 2.126 201 F HA -0.186 4.343 4.527 0.004 0.000 0.299 201 F C 2.454 178.150 175.800 -0.174 0.000 1.096 201 F CA 1.470 59.365 58.000 -0.174 0.000 1.255 201 F CB -0.392 38.539 39.000 -0.116 0.000 0.997 201 F HN 0.043 nan 8.300 nan 0.000 0.479 202 V N -0.501 119.394 119.914 -0.032 0.000 2.343 202 V HA -0.309 3.813 4.120 0.003 0.000 0.247 202 V C 2.080 178.016 176.094 -0.263 0.000 1.051 202 V CA 1.712 63.936 62.300 -0.126 0.000 1.036 202 V CB -0.825 30.859 31.823 -0.232 0.000 0.654 202 V HN 0.235 nan 8.190 nan 0.000 0.451 203 F N 0.581 120.315 119.950 -0.359 0.000 2.095 203 F HA -0.203 4.327 4.527 0.004 0.000 0.298 203 F C 2.561 177.934 175.800 -0.712 0.000 1.104 203 F CA 1.860 59.495 58.000 -0.608 0.000 1.232 203 F CB -0.418 37.931 39.000 -1.085 0.000 0.987 203 F HN 0.195 nan 8.300 nan 0.000 0.475 204 N N -0.782 117.579 118.700 -0.564 0.000 2.120 204 N HA -0.235 4.507 4.740 0.003 0.000 0.188 204 N C 1.796 176.875 175.510 -0.717 0.000 1.024 204 N CA 1.393 54.030 53.050 -0.689 0.000 0.852 204 N CB -0.600 37.556 38.487 -0.551 0.000 1.003 204 N HN 0.318 nan 8.380 nan 0.000 0.424 205 H N 1.814 120.657 119.070 -0.378 0.000 2.319 205 H HA -0.039 4.520 4.556 0.005 0.000 0.299 205 H C 1.806 177.076 175.328 -0.095 0.000 1.092 205 H CA 1.668 57.645 56.048 -0.118 0.000 1.302 205 H CB -0.092 29.674 29.762 0.007 0.000 1.373 205 H HN 0.118 nan 8.280 nan 0.000 0.497 206 Q N -0.033 119.614 119.800 -0.255 0.000 2.170 206 Q HA -0.074 4.268 4.340 0.003 0.000 0.203 206 Q C 2.743 178.655 176.000 -0.146 0.000 0.976 206 Q CA 1.158 56.821 55.803 -0.234 0.000 0.858 206 Q CB -0.552 28.081 28.738 -0.174 0.000 0.907 206 Q HN 0.409 nan 8.270 nan 0.000 0.433 207 V N 0.731 120.526 119.914 -0.198 0.000 2.287 207 V HA -0.244 3.878 4.120 0.003 0.000 0.248 207 V C 2.076 178.154 176.094 -0.027 0.000 1.053 207 V CA 1.696 63.922 62.300 -0.123 0.000 1.027 207 V CB -0.743 30.982 31.823 -0.163 0.000 0.646 207 V HN 0.152 nan 8.190 nan 0.000 0.447 208 F N 0.993 120.958 119.950 0.024 0.000 2.134 208 F HA -0.104 4.426 4.527 0.005 0.000 0.299 208 F C 2.477 178.262 175.800 -0.025 0.000 1.097 208 F CA 0.899 58.914 58.000 0.026 0.000 1.264 208 F CB -1.618 37.544 39.000 0.268 0.000 1.001 208 F HN 0.126 nan 8.300 nan 0.000 0.479 209 A N -0.012 122.900 122.820 0.153 0.000 1.933 209 A HA -0.179 4.143 4.320 0.003 0.000 0.218 209 A C 1.991 179.583 177.584 0.013 0.000 1.175 209 A CA 2.016 54.090 52.037 0.061 0.000 0.628 209 A CB -0.809 18.144 19.000 -0.079 0.000 0.814 209 A HN 0.261 nan 8.150 nan 0.000 0.444 210 D N -0.123 120.260 120.400 -0.027 0.000 2.149 210 D HA -0.059 4.583 4.640 0.003 0.000 0.201 210 D C 1.899 178.153 176.300 -0.077 0.000 0.972 210 D CA 0.732 54.711 54.000 -0.036 0.000 0.835 210 D CB -0.326 40.457 40.800 -0.027 0.000 0.966 210 D HN 0.423 nan 8.370 nan 0.000 0.476 211 L N 0.449 121.555 121.223 -0.195 0.000 2.079 211 L HA -0.120 4.221 4.340 0.003 0.000 0.210 211 L C 2.405 179.127 176.870 -0.247 0.000 1.081 211 L CA 1.497 56.070 54.840 -0.445 0.000 0.752 211 L CB -0.486 40.848 42.059 -1.208 0.000 0.896 211 L HN 0.110 nan 8.230 nan 0.000 0.433 212 G N -0.480 108.291 108.800 -0.047 0.000 2.484 212 G HA2 -0.069 3.892 3.960 0.003 0.000 0.218 212 G HA3 -0.069 3.892 3.960 0.003 0.000 0.218 212 G C 0.925 175.897 174.900 0.120 0.000 1.130 212 G CA 0.785 46.008 45.100 0.205 0.000 0.784 212 G HN 0.373 nan 8.290 nan 0.000 0.543 213 K N 0.000 120.434 120.400 0.056 0.000 2.780 213 K HA 0.000 4.322 4.320 0.003 0.000 0.191 213 K CA 0.000 56.314 56.287 0.045 0.000 0.838 213 K CB 0.000 32.517 32.500 0.027 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543