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 1wzg_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 VFADLGKGL 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 3.963 3.960 0.005 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.102 45.100 0.004 0.000 0.502 8 L N 0.859 122.078 121.223 -0.007 0.000 2.046 8 L HA 0.169 4.512 4.340 0.005 0.000 0.208 8 L C 3.073 179.927 176.870 -0.026 0.000 1.077 8 L CA 3.462 58.291 54.840 -0.019 0.000 0.747 8 L CB -0.874 41.168 42.059 -0.028 0.000 0.896 8 L HN 0.888 nan 8.230 nan 0.000 0.432 9 A N -1.228 121.589 122.820 -0.004 0.000 1.908 9 A HA -0.163 4.160 4.320 0.005 0.000 0.218 9 A C 2.267 179.874 177.584 0.040 0.000 1.181 9 A CA 2.123 54.173 52.037 0.022 0.000 0.627 9 A CB -1.094 17.958 19.000 0.086 0.000 0.818 9 A HN 0.317 nan 8.150 nan 0.000 0.445 10 V N -0.191 119.746 119.914 0.038 0.000 2.307 10 V HA -0.255 3.868 4.120 0.005 0.000 0.245 10 V C 2.529 178.642 176.094 0.031 0.000 1.045 10 V CA 2.312 64.638 62.300 0.044 0.000 1.024 10 V CB -0.739 31.105 31.823 0.035 0.000 0.651 10 V HN 0.798 nan 8.190 nan 0.000 0.449 11 E N -0.045 120.164 120.200 0.014 0.000 2.085 11 E HA -0.276 4.076 4.350 0.005 0.000 0.194 11 E C 2.127 178.730 176.600 0.004 0.000 0.994 11 E CA 1.526 57.930 56.400 0.008 0.000 0.801 11 E CB -0.196 29.505 29.700 0.001 0.000 0.743 11 E HN 0.406 nan 8.360 nan 0.000 0.453 12 L N 1.627 122.836 121.223 -0.024 0.000 2.012 12 L HA -0.198 4.144 4.340 0.005 0.000 0.210 12 L C 2.309 179.202 176.870 0.040 0.000 1.073 12 L CA 2.178 56.982 54.840 -0.060 0.000 0.748 12 L CB -0.622 41.289 42.059 -0.248 0.000 0.891 12 L HN 0.064 nan 8.230 nan 0.000 0.431 13 K N -1.062 119.394 120.400 0.093 0.000 2.026 13 K HA -0.231 4.092 4.320 0.005 0.000 0.208 13 K C 2.081 178.742 176.600 0.101 0.000 1.048 13 K CA 1.937 58.328 56.287 0.174 0.000 0.929 13 K CB -0.156 32.447 32.500 0.172 0.000 0.713 13 K HN 0.523 nan 8.250 nan 0.000 0.439 14 Q N -0.230 119.605 119.800 0.059 0.000 2.079 14 Q HA -0.114 4.229 4.340 0.005 0.000 0.200 14 Q C 2.252 178.267 176.000 0.024 0.000 0.974 14 Q CA 1.589 57.411 55.803 0.032 0.000 0.840 14 Q CB -0.057 28.695 28.738 0.023 0.000 0.898 14 Q HN 0.263 nan 8.270 nan 0.000 0.430 15 S N 0.097 115.815 115.700 0.030 0.000 2.402 15 S HA -0.111 4.361 4.470 0.005 0.000 0.229 15 S C 1.889 176.510 174.600 0.035 0.000 1.021 15 S CA 1.599 59.815 58.200 0.027 0.000 0.974 15 S CB -0.156 63.058 63.200 0.024 0.000 0.800 15 S HN 0.607 nan 8.310 nan 0.000 0.484 16 T N -1.405 113.185 114.554 0.060 0.000 3.086 16 T HA 0.531 4.883 4.350 0.005 0.000 0.250 16 T C 1.637 176.286 174.700 -0.085 0.000 1.074 16 T CA 0.547 62.679 62.100 0.055 0.000 0.988 16 T CB 0.120 69.136 68.868 0.245 0.000 0.988 16 T HN 0.308 nan 8.240 nan 0.000 0.530 17 A N 2.208 124.998 122.820 -0.049 0.000 1.883 17 A HA -0.148 4.174 4.320 0.005 0.000 0.217 17 A C 2.536 180.039 177.584 -0.136 0.000 1.186 17 A CA 1.310 53.292 52.037 -0.092 0.000 0.624 17 A CB -0.592 18.373 19.000 -0.058 0.000 0.822 17 A HN 0.444 nan 8.150 nan 0.000 0.444 18 Q N -0.567 119.178 119.800 -0.091 0.000 2.020 18 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 18 Q C 2.512 178.452 176.000 -0.101 0.000 0.982 18 Q CA 1.723 57.475 55.803 -0.085 0.000 0.838 18 Q CB -0.924 27.788 28.738 -0.044 0.000 0.899 18 Q HN 0.644 nan 8.270 nan 0.000 0.423 19 A N 0.554 123.323 122.820 -0.084 0.000 1.908 19 A HA -0.261 4.061 4.320 0.005 0.000 0.218 19 A C 1.973 179.458 177.584 -0.164 0.000 1.181 19 A CA 1.975 53.979 52.037 -0.055 0.000 0.627 19 A CB -1.034 17.981 19.000 0.025 0.000 0.818 19 A HN 0.582 nan 8.150 nan 0.000 0.445 20 H N -1.113 117.578 119.070 -0.632 0.000 2.321 20 H HA -0.146 4.413 4.556 0.005 0.000 0.300 20 H C 2.248 177.287 175.328 -0.481 0.000 1.087 20 H CA 1.438 56.890 56.048 -0.994 0.000 1.319 20 H CB -0.005 29.016 29.762 -1.234 0.000 1.379 20 H HN 0.647 nan 8.280 nan 0.000 0.501 21 E N 0.288 120.284 120.200 -0.339 0.000 2.058 21 E HA -0.248 4.105 4.350 0.005 0.000 0.194 21 E C 2.576 178.866 176.600 -0.516 0.000 0.997 21 E CA 1.716 57.813 56.400 -0.505 0.000 0.801 21 E CB -0.067 29.394 29.700 -0.399 0.000 0.746 21 E HN 0.528 nan 8.360 nan 0.000 0.450 22 K N 0.530 120.766 120.400 -0.272 0.000 2.063 22 K HA -0.050 4.273 4.320 0.005 0.000 0.208 22 K C 2.105 178.416 176.600 -0.481 0.000 1.048 22 K CA 1.582 57.739 56.287 -0.217 0.000 0.928 22 K CB -1.140 31.374 32.500 0.024 0.000 0.713 22 K HN 0.324 nan 8.250 nan 0.000 0.442 23 A N 1.012 123.670 122.820 -0.270 0.000 1.933 23 A HA -0.159 4.164 4.320 0.005 0.000 0.218 23 A C 2.197 179.843 177.584 0.103 0.000 1.175 23 A CA 1.800 53.782 52.037 -0.091 0.000 0.628 23 A CB -0.253 18.875 19.000 0.213 0.000 0.814 23 A HN 0.701 nan 8.150 nan 0.000 0.444 24 E N -1.246 118.975 120.200 0.036 0.000 2.285 24 E HA -0.097 4.256 4.350 0.005 0.000 0.194 24 E C 0.712 177.415 176.600 0.171 0.000 0.997 24 E CA 0.582 57.047 56.400 0.109 0.000 0.845 24 E CB -0.120 29.587 29.700 0.012 0.000 0.782 24 E HN 0.856 nan 8.360 nan 0.000 0.491 25 H N -0.189 118.850 119.070 -0.052 0.000 2.505 25 H HA 0.124 4.682 4.556 0.004 0.000 0.289 25 H C 0.297 175.609 175.328 -0.028 0.000 1.052 25 H CA -0.680 55.340 56.048 -0.047 0.000 1.156 25 H CB 0.439 30.174 29.762 -0.045 0.000 1.507 25 H HN 0.000 nan 8.280 nan 0.000 0.548 26 S N 0.055 115.811 115.700 0.093 0.000 2.563 26 S HA -0.060 4.413 4.470 0.005 0.000 0.284 26 S C 1.455 176.144 174.600 0.148 0.000 1.331 26 S CA -0.153 58.153 58.200 0.177 0.000 1.047 26 S CB 1.511 64.925 63.200 0.357 0.000 0.859 26 S HN 0.192 nan 8.310 nan 0.000 0.514 27 T N 1.987 116.651 114.554 0.184 0.000 2.746 27 T HA -0.084 4.268 4.350 0.005 0.000 0.267 27 T C 1.155 175.926 174.700 0.117 0.000 1.039 27 T CA 1.633 63.808 62.100 0.126 0.000 1.142 27 T CB -0.581 68.368 68.868 0.135 0.000 0.866 27 T HN 0.659 nan 8.240 nan 0.000 0.444 28 F N 1.622 121.609 119.950 0.063 0.000 2.075 28 F HA -0.119 4.414 4.527 0.009 0.000 0.297 28 F C 2.167 177.941 175.800 -0.044 0.000 1.113 28 F CA 1.317 59.341 58.000 0.040 0.000 1.218 28 F CB -0.279 38.785 39.000 0.107 0.000 0.984 28 F HN -0.018 nan 8.300 nan 0.000 0.472 29 M N -0.185 119.341 119.600 -0.123 0.000 2.175 29 M HA -0.155 4.328 4.480 0.005 0.000 0.264 29 M C 2.619 178.790 176.300 -0.216 0.000 1.063 29 M CA 1.649 56.753 55.300 -0.327 0.000 1.119 29 M CB -1.660 30.628 32.600 -0.521 0.000 1.377 29 M HN 0.365 nan 8.290 nan 0.000 0.415 30 S N 0.571 116.198 115.700 -0.123 0.000 2.359 30 S HA -0.177 4.296 4.470 0.005 0.000 0.224 30 S C 1.542 176.075 174.600 -0.112 0.000 1.035 30 S CA 1.757 59.903 58.200 -0.089 0.000 1.018 30 S CB -0.156 63.013 63.200 -0.053 0.000 0.876 30 S HN 0.374 nan 8.310 nan 0.000 0.448 31 D N 0.870 121.190 120.400 -0.132 0.000 2.117 31 D HA -0.065 4.578 4.640 0.005 0.000 0.197 31 D C 1.914 178.121 176.300 -0.154 0.000 0.987 31 D CA 0.951 54.870 54.000 -0.134 0.000 0.829 31 D CB -0.565 40.161 40.800 -0.123 0.000 0.961 31 D HN 0.367 nan 8.370 nan 0.000 0.460 32 L N 0.379 121.438 121.223 -0.273 0.000 2.017 32 L HA -0.074 4.268 4.340 0.005 0.000 0.208 32 L C 2.164 179.047 176.870 0.022 0.000 1.073 32 L CA 1.397 56.135 54.840 -0.171 0.000 0.745 32 L CB -0.472 41.350 42.059 -0.395 0.000 0.894 32 L HN 0.011 nan 8.230 nan 0.000 0.432 33 L N -0.216 120.976 121.223 -0.052 0.000 2.217 33 L HA -0.144 4.198 4.340 0.005 0.000 0.211 33 L C 2.167 179.053 176.870 0.026 0.000 1.107 33 L CA 1.273 56.111 54.840 -0.004 0.000 0.783 33 L CB -0.392 41.647 42.059 -0.033 0.000 0.919 33 L HN 0.406 nan 8.230 nan 0.000 0.442 34 K N -0.582 119.771 120.400 -0.080 0.000 2.387 34 K HA 0.201 4.523 4.320 0.005 0.000 0.198 34 K C 0.965 177.239 176.600 -0.544 0.000 1.022 34 K CA 0.681 56.864 56.287 -0.173 0.000 1.128 34 K CB 0.580 33.010 32.500 -0.117 0.000 0.853 34 K HN 0.119 nan 8.250 nan 0.000 0.523 35 G N 2.180 110.658 108.800 -0.537 0.000 2.141 35 G HA2 -0.273 3.690 3.960 0.005 0.000 0.231 35 G HA3 -0.273 3.690 3.960 0.005 0.000 0.231 35 G C 0.699 175.541 174.900 -0.097 0.000 0.984 35 G CA 0.161 44.871 45.100 -0.650 0.000 0.660 35 G HN 0.413 nan 8.290 nan 0.000 0.525 36 R N -0.697 119.779 120.500 -0.040 0.000 2.240 36 R HA 0.367 4.710 4.340 0.005 0.000 0.203 36 R C 1.966 178.277 176.300 0.020 0.000 1.011 36 R CA 0.628 56.719 56.100 -0.014 0.000 1.007 36 R CB 0.021 30.293 30.300 -0.047 0.000 0.911 36 R HN 0.483 nan 8.270 nan 0.000 0.468 37 L N -1.469 119.778 121.223 0.041 0.000 2.630 37 L HA 0.516 4.859 4.340 0.005 0.000 0.170 37 L C 0.897 177.543 176.870 -0.373 0.000 1.724 37 L CA -0.350 54.415 54.840 -0.125 0.000 3.098 37 L CB 0.005 41.947 42.059 -0.196 0.000 2.970 37 L HN 0.190 nan 8.230 nan 0.000 0.834 38 G N -1.864 106.458 108.800 -0.797 0.000 2.342 38 G HA2 0.314 4.277 3.960 0.005 0.000 0.297 38 G HA3 0.314 4.277 3.960 0.005 0.000 0.297 38 G C -0.069 174.388 174.900 -0.738 0.000 1.313 38 G CA -0.197 44.260 45.100 -1.071 0.000 0.830 38 G HN 0.077 nan 8.290 nan 0.000 0.506 39 V N 0.903 120.574 119.914 -0.405 0.000 2.392 39 V HA -0.103 4.019 4.120 0.005 0.000 0.249 39 V C 3.282 179.387 176.094 0.018 0.000 1.059 39 V CA 3.149 65.413 62.300 -0.059 0.000 1.051 39 V CB -1.261 30.580 31.823 0.030 0.000 0.658 39 V HN 1.108 nan 8.190 nan 0.000 0.455 40 A N 0.259 123.056 122.820 -0.038 0.000 1.883 40 A HA -0.278 4.045 4.320 0.005 0.000 0.217 40 A C 2.169 179.774 177.584 0.034 0.000 1.186 40 A CA 2.235 54.270 52.037 -0.003 0.000 0.624 40 A CB -0.547 18.447 19.000 -0.009 0.000 0.822 40 A HN 0.554 nan 8.150 nan 0.000 0.444 41 E N -1.169 119.060 120.200 0.049 0.000 2.072 41 E HA -0.108 4.245 4.350 0.005 0.000 0.191 41 E C 1.645 178.410 176.600 0.275 0.000 0.985 41 E CA 1.217 57.734 56.400 0.195 0.000 0.801 41 E CB -0.399 29.403 29.700 0.170 0.000 0.750 41 E HN 0.664 nan 8.360 nan 0.000 0.452 42 F N 1.321 121.297 119.950 0.043 0.000 2.126 42 F HA -0.217 4.315 4.527 0.008 0.000 0.299 42 F C 1.985 177.823 175.800 0.063 0.000 1.096 42 F CA 1.669 59.722 58.000 0.089 0.000 1.255 42 F CB -0.631 38.401 39.000 0.055 0.000 0.997 42 F HN -0.071 nan 8.300 nan 0.000 0.479 43 T N 1.375 115.823 114.554 -0.177 0.000 2.746 43 T HA -0.138 4.215 4.350 0.005 0.000 0.267 43 T C 2.052 176.603 174.700 -0.248 0.000 1.039 43 T CA 1.232 63.149 62.100 -0.305 0.000 1.142 43 T CB -0.187 68.599 68.868 -0.138 0.000 0.866 43 T HN 0.163 nan 8.240 nan 0.000 0.444 44 R N 0.906 121.348 120.500 -0.096 0.000 2.091 44 R HA 0.010 4.352 4.340 0.005 0.000 0.238 44 R C 2.404 178.658 176.300 -0.076 0.000 1.136 44 R CA 0.830 56.895 56.100 -0.060 0.000 0.959 44 R CB -1.379 28.925 30.300 0.007 0.000 0.856 44 R HN 0.338 nan 8.270 nan 0.000 0.437 45 L N 1.817 123.027 121.223 -0.022 0.000 1.990 45 L HA -0.217 4.126 4.340 0.005 0.000 0.213 45 L C 2.155 178.929 176.870 -0.160 0.000 1.072 45 L CA 1.929 56.779 54.840 0.018 0.000 0.755 45 L CB -0.572 41.624 42.059 0.228 0.000 0.889 45 L HN 0.080 nan 8.230 nan 0.000 0.432 46 Q N -0.176 119.381 119.800 -0.405 0.000 2.167 46 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 46 Q C 2.153 177.901 176.000 -0.419 0.000 0.970 46 Q CA 1.677 57.155 55.803 -0.542 0.000 0.855 46 Q CB -0.234 28.034 28.738 -0.783 0.000 0.911 46 Q HN 0.704 nan 8.270 nan 0.000 0.438 47 E N 0.305 120.304 120.200 -0.335 0.000 2.051 47 E HA -0.177 4.176 4.350 0.005 0.000 0.192 47 E C 2.081 178.640 176.600 -0.068 0.000 0.991 47 E CA 0.798 57.067 56.400 -0.219 0.000 0.799 47 E CB 0.087 29.697 29.700 -0.149 0.000 0.748 47 E HN 0.273 nan 8.360 nan 0.000 0.449 48 Q N 0.183 119.940 119.800 -0.072 0.000 2.084 48 Q HA -0.123 4.220 4.340 0.005 0.000 0.202 48 Q C 2.248 178.077 176.000 -0.285 0.000 0.978 48 Q CA 1.365 57.157 55.803 -0.019 0.000 0.844 48 Q CB -0.417 28.379 28.738 0.095 0.000 0.898 48 Q HN 0.266 nan 8.270 nan 0.000 0.426 49 A N 0.059 122.581 122.820 -0.497 0.000 1.940 49 A HA -0.197 4.126 4.320 0.005 0.000 0.219 49 A C 1.886 179.058 177.584 -0.687 0.000 1.176 49 A CA 1.386 52.759 52.037 -1.107 0.000 0.631 49 A CB -1.081 17.546 19.000 -0.621 0.000 0.814 49 A HN 0.549 nan 8.150 nan 0.000 0.446 50 W N 0.693 121.698 121.300 -0.491 0.000 2.358 50 W HA -0.159 4.500 4.660 -0.002 0.000 0.303 50 W C 1.766 178.181 176.519 -0.173 0.000 1.208 50 W CA 1.909 59.088 57.345 -0.277 0.000 1.274 50 W CB -0.308 29.008 29.460 -0.241 0.000 1.138 50 W HN 0.271 nan 8.180 nan 0.000 0.515 51 L N 0.045 121.223 121.223 -0.076 0.000 2.012 51 L HA -0.241 4.102 4.340 0.005 0.000 0.210 51 L C 2.578 179.289 176.870 -0.265 0.000 1.073 51 L CA 2.094 56.834 54.840 -0.166 0.000 0.748 51 L CB -1.425 40.653 42.059 0.032 0.000 0.891 51 L HN 0.170 nan 8.230 nan 0.000 0.431 52 F N -2.706 117.109 119.950 -0.224 0.000 2.416 52 F HA -0.030 4.497 4.527 0.000 0.000 0.296 52 F C 2.161 177.679 175.800 -0.469 0.000 1.099 52 F CA 0.210 57.938 58.000 -0.454 0.000 1.427 52 F CB -1.255 37.308 39.000 -0.728 0.000 1.079 52 F HN -0.120 nan 8.300 nan 0.000 0.536 53 Y N 1.716 121.794 120.300 -0.369 0.000 2.242 53 Y HA -0.159 4.393 4.550 0.004 0.000 0.291 53 Y C 2.678 178.428 175.900 -0.251 0.000 1.137 53 Y CA 2.099 60.073 58.100 -0.210 0.000 1.181 53 Y CB -0.990 37.373 38.460 -0.162 0.000 0.989 53 Y HN 0.098 nan 8.280 nan 0.000 0.527 54 T N -0.076 114.285 114.554 -0.322 0.000 2.635 54 T HA -0.314 4.039 4.350 0.005 0.000 0.267 54 T C 2.211 176.768 174.700 -0.238 0.000 1.040 54 T CA 1.593 63.457 62.100 -0.394 0.000 1.156 54 T CB -0.760 67.654 68.868 -0.756 0.000 0.863 54 T HN 0.464 nan 8.240 nan 0.000 0.430 55 A N 1.322 123.993 122.820 -0.248 0.000 1.883 55 A HA -0.061 4.262 4.320 0.005 0.000 0.217 55 A C 2.277 179.754 177.584 -0.178 0.000 1.186 55 A CA 1.641 53.553 52.037 -0.208 0.000 0.624 55 A CB -0.940 17.909 19.000 -0.252 0.000 0.822 55 A HN 0.415 nan 8.150 nan 0.000 0.444 56 L N 0.171 121.273 121.223 -0.202 0.000 2.012 56 L HA -0.184 4.159 4.340 0.005 0.000 0.210 56 L C 2.092 178.969 176.870 0.013 0.000 1.073 56 L CA 2.627 57.384 54.840 -0.138 0.000 0.748 56 L CB -0.769 41.160 42.059 -0.218 0.000 0.891 56 L HN 0.546 nan 8.230 nan 0.000 0.431 57 E N -1.184 119.046 120.200 0.049 0.000 2.208 57 E HA -0.209 4.144 4.350 0.005 0.000 0.193 57 E C 2.141 178.775 176.600 0.056 0.000 0.988 57 E CA 0.910 57.380 56.400 0.117 0.000 0.828 57 E CB -0.087 29.703 29.700 0.151 0.000 0.763 57 E HN 0.649 nan 8.360 nan 0.000 0.478 58 Q N 0.366 120.164 119.800 -0.004 0.000 2.084 58 Q HA -0.162 4.180 4.340 0.005 0.000 0.202 58 Q C 2.236 178.236 176.000 -0.001 0.000 0.978 58 Q CA 1.523 57.318 55.803 -0.013 0.000 0.844 58 Q CB -0.153 28.556 28.738 -0.048 0.000 0.898 58 Q HN 0.251 nan 8.270 nan 0.000 0.426 59 A N 0.155 122.969 122.820 -0.011 0.000 1.898 59 A HA -0.130 4.193 4.320 0.005 0.000 0.216 59 A C 2.325 179.939 177.584 0.050 0.000 1.181 59 A CA 1.267 53.303 52.037 -0.002 0.000 0.620 59 A CB -0.695 18.281 19.000 -0.041 0.000 0.819 59 A HN 0.211 nan 8.150 nan 0.000 0.442 60 V N 0.897 120.871 119.914 0.101 0.000 2.287 60 V HA -0.289 3.834 4.120 0.005 0.000 0.248 60 V C 2.204 178.355 176.094 0.095 0.000 1.053 60 V CA 2.382 64.770 62.300 0.146 0.000 1.027 60 V CB -0.921 31.053 31.823 0.251 0.000 0.646 60 V HN 0.500 nan 8.190 nan 0.000 0.447 61 D N 0.384 120.830 120.400 0.076 0.000 2.123 61 D HA -0.155 4.488 4.640 0.005 0.000 0.196 61 D C 2.216 178.541 176.300 0.042 0.000 0.992 61 D CA 1.752 55.784 54.000 0.054 0.000 0.833 61 D CB -0.403 40.422 40.800 0.041 0.000 0.954 61 D HN 0.462 nan 8.370 nan 0.000 0.455 62 A N 0.533 123.373 122.820 0.034 0.000 1.877 62 A HA -0.134 4.189 4.320 0.005 0.000 0.216 62 A C 2.559 180.165 177.584 0.036 0.000 1.186 62 A CA 1.372 53.423 52.037 0.025 0.000 0.620 62 A CB -0.765 18.241 19.000 0.010 0.000 0.822 62 A HN 0.154 nan 8.150 nan 0.000 0.443 63 V N 0.032 119.976 119.914 0.051 0.000 2.358 63 V HA -0.212 3.911 4.120 0.005 0.000 0.246 63 V C 2.640 178.794 176.094 0.100 0.000 1.047 63 V CA 2.101 64.447 62.300 0.077 0.000 1.035 63 V CB -0.814 31.068 31.823 0.099 0.000 0.658 63 V HN 0.640 nan 8.190 nan 0.000 0.452 64 R N 0.452 120.997 120.500 0.075 0.000 2.083 64 R HA -0.206 4.137 4.340 0.005 0.000 0.237 64 R C 2.329 178.657 176.300 0.047 0.000 1.137 64 R CA 1.857 57.989 56.100 0.054 0.000 0.951 64 R CB -0.519 29.804 30.300 0.039 0.000 0.851 64 R HN 0.472 nan 8.270 nan 0.000 0.434 65 A N 0.604 123.449 122.820 0.042 0.000 1.948 65 A HA -0.213 4.110 4.320 0.005 0.000 0.220 65 A C 2.146 179.753 177.584 0.037 0.000 1.177 65 A CA 2.152 54.209 52.037 0.033 0.000 0.636 65 A CB -0.720 18.296 19.000 0.026 0.000 0.815 65 A HN 0.647 nan 8.150 nan 0.000 0.449 66 S N -1.847 113.883 115.700 0.050 0.000 2.481 66 S HA 0.295 4.768 4.470 0.005 0.000 0.231 66 S C 1.500 176.146 174.600 0.076 0.000 0.996 66 S CA 1.333 59.566 58.200 0.056 0.000 0.942 66 S CB -0.395 62.838 63.200 0.055 0.000 0.768 66 S HN 2.031 nan 8.310 nan 0.000 0.520 67 G N 0.018 108.866 108.800 0.081 0.000 2.159 67 G HA2 -0.221 3.741 3.960 0.005 0.000 0.227 67 G HA3 -0.221 3.741 3.960 0.005 0.000 0.227 67 G C -0.206 174.749 174.900 0.091 0.000 0.986 67 G CA -0.021 45.118 45.100 0.065 0.000 0.651 67 G HN 0.600 nan 8.290 nan 0.000 0.523 68 F N 1.477 121.415 119.950 -0.020 0.000 2.404 68 F HA 0.561 5.091 4.527 0.005 0.000 0.345 68 F C 1.133 176.906 175.800 -0.045 0.000 1.110 68 F CA 0.344 58.329 58.000 -0.026 0.000 1.130 68 F CB 1.364 40.356 39.000 -0.014 0.000 1.129 68 F HN 1.320 nan 8.300 nan 0.000 0.500 69 A N 3.748 126.127 122.820 -0.735 0.000 2.799 69 A HA -0.318 4.005 4.320 0.005 0.000 0.287 69 A C 1.599 179.031 177.584 -0.253 0.000 1.484 69 A CA 1.488 53.208 52.037 -0.527 0.000 0.813 69 A CB -2.450 16.284 19.000 -0.444 0.000 1.009 69 A HN 0.942 nan 8.150 nan 0.000 0.545 70 E N 0.155 120.248 120.200 -0.179 0.000 2.114 70 E HA -0.270 4.083 4.350 0.005 0.000 0.199 70 E C 2.295 178.829 176.600 -0.109 0.000 1.008 70 E CA 1.829 58.168 56.400 -0.103 0.000 0.810 70 E CB -0.245 29.414 29.700 -0.068 0.000 0.739 70 E HN 1.259 nan 8.360 nan 0.000 0.456 71 S N 0.467 116.083 115.700 -0.139 0.000 2.447 71 S HA -0.062 4.411 4.470 0.005 0.000 0.233 71 S C 1.972 176.479 174.600 -0.155 0.000 1.006 71 S CA 0.522 58.645 58.200 -0.128 0.000 0.957 71 S CB -0.208 62.911 63.200 -0.135 0.000 0.773 71 S HN 0.149 nan 8.310 nan 0.000 0.507 72 L N 0.335 121.426 121.223 -0.219 0.000 2.179 72 L HA 0.246 4.589 4.340 0.005 0.000 0.208 72 L C 1.019 177.802 176.870 -0.145 0.000 1.096 72 L CA 0.708 55.382 54.840 -0.276 0.000 0.779 72 L CB -0.237 41.575 42.059 -0.412 0.000 0.922 72 L HN 0.301 nan 8.230 nan 0.000 0.443 73 L N 0.649 121.776 121.223 -0.159 0.000 2.796 73 L HA 0.110 4.452 4.340 0.005 0.000 0.235 73 L C -0.116 176.781 176.870 0.045 0.000 1.344 73 L CA -0.514 54.261 54.840 -0.107 0.000 1.245 73 L CB -0.686 41.307 42.059 -0.109 0.000 1.556 73 L HN 0.036 nan 8.230 nan 0.000 0.423 74 D N 2.277 122.742 120.400 0.109 0.000 2.412 74 D HA 0.029 4.672 4.640 0.005 0.000 0.257 74 D C -1.362 174.986 176.300 0.079 0.000 1.217 74 D CA -1.671 52.396 54.000 0.111 0.000 0.897 74 D CB 1.492 42.419 40.800 0.212 0.000 1.132 74 D HN 0.062 nan 8.370 nan 0.000 0.493 75 P HA -0.068 nan 4.420 nan 0.000 0.225 75 P C 0.884 178.203 177.300 0.031 0.000 1.148 75 P CA 0.905 64.031 63.100 0.044 0.000 0.779 75 P CB 0.108 31.832 31.700 0.041 0.000 0.780 76 A N -0.492 122.351 122.820 0.039 0.000 2.070 76 A HA -0.127 4.196 4.320 0.005 0.000 0.220 76 A C 2.021 179.626 177.584 0.035 0.000 1.159 76 A CA 1.119 53.174 52.037 0.030 0.000 0.656 76 A CB -1.487 17.535 19.000 0.036 0.000 0.800 76 A HN 0.188 nan 8.150 nan 0.000 0.453 77 L N -0.302 120.913 121.223 -0.014 0.000 2.395 77 L HA -0.024 4.318 4.340 0.005 0.000 0.218 77 L C 0.116 176.975 176.870 -0.018 0.000 1.130 77 L CA -0.331 54.473 54.840 -0.060 0.000 0.826 77 L CB -0.603 41.107 42.059 -0.582 0.000 0.941 77 L HN 0.242 nan 8.230 nan 0.000 0.451 78 N N 1.196 119.896 118.700 0.000 0.000 2.359 78 N HA -0.064 4.678 4.740 0.005 0.000 0.261 78 N C 0.954 176.485 175.510 0.036 0.000 1.267 78 N CA 0.403 53.505 53.050 0.087 0.000 0.864 78 N CB 0.642 39.169 38.487 0.067 0.000 1.063 78 N HN 0.106 nan 8.380 nan 0.000 0.474 79 R N 1.755 122.308 120.500 0.088 0.000 2.316 79 R HA 0.206 4.549 4.340 0.005 0.000 0.201 79 R C 1.510 177.809 176.300 -0.001 0.000 0.888 79 R CA 0.215 56.255 56.100 -0.099 0.000 1.041 79 R CB -0.524 29.563 30.300 -0.354 0.000 1.115 79 R HN 0.563 nan 8.270 nan 0.000 0.559 80 A N 1.670 124.535 122.820 0.074 0.000 1.883 80 A HA -0.219 4.104 4.320 0.005 0.000 0.217 80 A C 2.084 179.829 177.584 0.268 0.000 1.186 80 A CA 1.820 53.922 52.037 0.108 0.000 0.624 80 A CB -0.385 18.603 19.000 -0.020 0.000 0.822 80 A HN 0.377 nan 8.150 nan 0.000 0.444 81 E N -0.390 119.919 120.200 0.181 0.000 2.072 81 E HA -0.122 4.231 4.350 0.005 0.000 0.191 81 E C 1.926 178.602 176.600 0.126 0.000 0.985 81 E CA 1.332 57.841 56.400 0.182 0.000 0.801 81 E CB -0.123 29.646 29.700 0.115 0.000 0.750 81 E HN 0.311 nan 8.360 nan 0.000 0.452 82 V N 1.318 121.267 119.914 0.059 0.000 2.287 82 V HA -0.261 3.862 4.120 0.005 0.000 0.248 82 V C 2.443 178.551 176.094 0.023 0.000 1.053 82 V CA 1.538 63.844 62.300 0.011 0.000 1.027 82 V CB -0.499 31.278 31.823 -0.077 0.000 0.646 82 V HN 0.343 nan 8.190 nan 0.000 0.447 83 L N 0.745 122.002 121.223 0.057 0.000 2.046 83 L HA -0.093 4.250 4.340 0.005 0.000 0.208 83 L C 2.483 179.285 176.870 -0.113 0.000 1.077 83 L CA 2.336 57.175 54.840 -0.003 0.000 0.747 83 L CB -1.094 40.983 42.059 0.031 0.000 0.896 83 L HN 0.247 nan 8.230 nan 0.000 0.432 84 A N -0.588 122.246 122.820 0.022 0.000 1.908 84 A HA -0.216 4.107 4.320 0.005 0.000 0.218 84 A C 2.329 179.900 177.584 -0.021 0.000 1.181 84 A CA 1.615 53.600 52.037 -0.087 0.000 0.627 84 A CB -0.501 18.632 19.000 0.223 0.000 0.818 84 A HN 0.434 nan 8.150 nan 0.000 0.445 85 R N -0.039 120.474 120.500 0.021 0.000 2.081 85 R HA -0.108 4.235 4.340 0.005 0.000 0.235 85 R C 1.525 177.802 176.300 -0.037 0.000 1.131 85 R CA 1.464 57.576 56.100 0.019 0.000 0.960 85 R CB -0.912 29.406 30.300 0.031 0.000 0.856 85 R HN 0.518 nan 8.270 nan 0.000 0.436 86 D N 0.981 121.334 120.400 -0.078 0.000 2.123 86 D HA -0.126 4.517 4.640 0.005 0.000 0.196 86 D C 2.102 178.281 176.300 -0.201 0.000 0.992 86 D CA 0.929 54.874 54.000 -0.093 0.000 0.833 86 D CB -0.193 40.556 40.800 -0.085 0.000 0.954 86 D HN 0.163 nan 8.370 nan 0.000 0.455 87 L N 0.697 121.670 121.223 -0.417 0.000 2.093 87 L HA -0.149 4.194 4.340 0.005 0.000 0.208 87 L C 1.940 178.545 176.870 -0.441 0.000 1.085 87 L CA 0.875 55.274 54.840 -0.735 0.000 0.755 87 L CB -0.255 40.781 42.059 -1.705 0.000 0.904 87 L HN -0.089 nan 8.230 nan 0.000 0.435 88 D N 0.615 120.962 120.400 -0.088 0.000 2.149 88 D HA -0.189 4.454 4.640 0.005 0.000 0.198 88 D C 2.405 178.730 176.300 0.042 0.000 0.990 88 D CA 1.894 55.984 54.000 0.150 0.000 0.839 88 D CB 0.019 40.913 40.800 0.156 0.000 0.948 88 D HN 0.326 nan 8.370 nan 0.000 0.460 89 K N 0.771 121.166 120.400 -0.010 0.000 2.062 89 K HA 0.025 4.347 4.320 0.005 0.000 0.205 89 K C 2.358 178.956 176.600 -0.003 0.000 1.051 89 K CA 0.632 56.921 56.287 0.003 0.000 0.941 89 K CB -1.106 31.400 32.500 0.009 0.000 0.719 89 K HN 0.146 nan 8.250 nan 0.000 0.440 90 L N 0.932 122.131 121.223 -0.041 0.000 2.046 90 L HA -0.148 4.195 4.340 0.005 0.000 0.208 90 L C 1.982 178.833 176.870 -0.031 0.000 1.077 90 L CA 1.141 55.961 54.840 -0.033 0.000 0.747 90 L CB -0.166 41.843 42.059 -0.083 0.000 0.896 90 L HN 0.435 nan 8.230 nan 0.000 0.432 91 N N -0.607 118.067 118.700 -0.043 0.000 2.373 91 N HA 0.021 4.764 4.740 0.005 0.000 0.181 91 N C 1.432 176.973 175.510 0.052 0.000 1.082 91 N CA 1.045 54.105 53.050 0.018 0.000 0.885 91 N CB 0.921 39.453 38.487 0.074 0.000 0.977 91 N HN 0.404 nan 8.380 nan 0.000 0.462 92 G N 0.774 109.603 108.800 0.048 0.000 2.176 92 G HA2 -0.269 3.694 3.960 0.005 0.000 0.253 92 G HA3 -0.269 3.694 3.960 0.005 0.000 0.253 92 G C 0.113 175.042 174.900 0.049 0.000 0.979 92 G CA 0.739 45.864 45.100 0.041 0.000 0.641 92 G HN 0.739 nan 8.290 nan 0.000 0.530 93 S N -2.343 113.407 115.700 0.084 0.000 2.660 93 S HA 0.618 5.091 4.470 0.005 0.000 0.264 93 S C 0.852 175.510 174.600 0.095 0.000 1.131 93 S CA 0.707 58.943 58.200 0.061 0.000 0.846 93 S CB 0.502 63.713 63.200 0.018 0.000 1.151 93 S HN 1.621 nan 8.310 nan 0.000 0.486 94 S N -0.133 115.536 115.700 -0.052 0.000 2.603 94 S HA 0.068 4.540 4.470 0.005 0.000 0.220 94 S C 1.337 175.651 174.600 -0.476 0.000 0.967 94 S CA 0.858 58.877 58.200 -0.302 0.000 0.920 94 S CB -0.746 62.282 63.200 -0.285 0.000 0.773 94 S HN 0.904 nan 8.310 nan 0.000 0.529 95 E N 3.005 123.087 120.200 -0.197 0.000 2.114 95 E HA -0.241 4.112 4.350 0.005 0.000 0.199 95 E C 1.850 178.347 176.600 -0.173 0.000 1.008 95 E CA 1.605 57.917 56.400 -0.147 0.000 0.810 95 E CB -1.518 28.164 29.700 -0.030 0.000 0.739 95 E HN 0.865 nan 8.360 nan 0.000 0.456 96 W N 1.518 122.743 121.300 -0.125 0.000 2.331 96 W HA -0.149 4.512 4.660 0.002 0.000 0.291 96 W C 1.619 178.034 176.519 -0.173 0.000 1.214 96 W CA 1.228 58.484 57.345 -0.148 0.000 1.228 96 W CB -0.862 28.484 29.460 -0.189 0.000 1.135 96 W HN 0.046 nan 8.180 nan 0.000 0.537 97 R N 1.288 121.194 120.500 -0.990 0.000 2.083 97 R HA -0.156 4.187 4.340 0.005 0.000 0.237 97 R C 2.668 178.762 176.300 -0.344 0.000 1.137 97 R CA 2.827 58.365 56.100 -0.936 0.000 0.951 97 R CB -0.635 29.007 30.300 -1.096 0.000 0.851 97 R HN 0.281 nan 8.270 nan 0.000 0.434 98 S N -0.178 115.364 115.700 -0.264 0.000 2.528 98 S HA 0.000 4.473 4.470 0.005 0.000 0.219 98 S C 1.822 176.387 174.600 -0.059 0.000 0.985 98 S CA 0.184 58.307 58.200 -0.128 0.000 0.914 98 S CB 0.161 63.289 63.200 -0.120 0.000 0.776 98 S HN 0.270 nan 8.310 nan 0.000 0.526 99 R N 1.728 122.203 120.500 -0.041 0.000 2.090 99 R HA 0.231 4.574 4.340 0.005 0.000 0.219 99 R C 1.067 177.395 176.300 0.046 0.000 1.100 99 R CA 0.509 56.616 56.100 0.011 0.000 0.991 99 R CB -0.383 29.935 30.300 0.030 0.000 0.893 99 R HN 0.630 nan 8.270 nan 0.000 0.443 100 I N -0.162 120.460 120.570 0.087 0.000 2.836 100 I HA 0.226 4.399 4.170 0.005 0.000 0.285 100 I C -0.280 175.898 176.117 0.102 0.000 1.174 100 I CA -0.067 61.303 61.300 0.115 0.000 1.405 100 I CB 1.401 39.513 38.000 0.186 0.000 1.385 100 I HN -0.070 nan 8.210 nan 0.000 0.594 101 T N 3.815 118.422 114.554 0.088 0.000 2.933 101 T HA 0.650 5.003 4.350 0.005 0.000 0.305 101 T C -0.512 174.233 174.700 0.075 0.000 1.092 101 T CA -0.364 61.782 62.100 0.076 0.000 1.008 101 T CB 1.293 70.192 68.868 0.052 0.000 1.102 101 T HN 1.014 nan 8.240 nan 0.000 0.469 102 A N 3.386 126.250 122.820 0.074 0.000 2.488 102 A HA 0.536 4.858 4.320 0.005 0.000 0.249 102 A C 0.958 178.578 177.584 0.060 0.000 1.083 102 A CA 0.119 52.200 52.037 0.073 0.000 0.768 102 A CB -0.382 18.655 19.000 0.062 0.000 1.017 102 A HN 1.322 nan 8.150 nan 0.000 0.496 103 S N 2.990 118.728 115.700 0.064 0.000 2.584 103 S HA 0.234 4.707 4.470 0.005 0.000 0.270 103 S C -1.725 172.906 174.600 0.051 0.000 1.346 103 S CA -0.480 57.750 58.200 0.049 0.000 1.018 103 S CB 0.260 63.485 63.200 0.042 0.000 0.899 103 S HN 0.464 nan 8.310 nan 0.000 0.542 104 P HA -0.132 nan 4.420 nan 0.000 0.216 104 P C 1.642 178.976 177.300 0.058 0.000 1.154 104 P CA 2.177 65.302 63.100 0.042 0.000 0.865 104 P CB -0.295 31.423 31.700 0.031 0.000 0.789 105 A N -0.853 122.002 122.820 0.058 0.000 1.908 105 A HA -0.170 4.153 4.320 0.005 0.000 0.218 105 A C 2.330 179.982 177.584 0.114 0.000 1.181 105 A CA 1.941 54.025 52.037 0.079 0.000 0.627 105 A CB -1.667 17.358 19.000 0.042 0.000 0.818 105 A HN 0.067 nan 8.150 nan 0.000 0.445 106 V N 0.029 120.013 119.914 0.116 0.000 2.548 106 V HA -0.202 3.920 4.120 0.005 0.000 0.249 106 V C 2.362 178.505 176.094 0.082 0.000 1.055 106 V CA 1.608 64.002 62.300 0.158 0.000 1.065 106 V CB -0.644 31.297 31.823 0.197 0.000 0.681 106 V HN 0.559 nan 8.190 nan 0.000 0.462 107 I N 0.318 120.924 120.570 0.060 0.000 2.151 107 I HA -0.283 3.889 4.170 0.005 0.000 0.243 107 I C 2.298 178.422 176.117 0.012 0.000 1.080 107 I CA 1.816 63.133 61.300 0.028 0.000 1.339 107 I CB -0.483 37.536 38.000 0.032 0.000 1.039 107 I HN 0.315 nan 8.210 nan 0.000 0.409 108 D N -0.224 120.208 120.400 0.053 0.000 2.144 108 D HA -0.216 4.427 4.640 0.005 0.000 0.199 108 D C 1.963 178.178 176.300 -0.143 0.000 0.984 108 D CA 1.242 55.288 54.000 0.077 0.000 0.834 108 D CB -0.320 40.634 40.800 0.257 0.000 0.955 108 D HN 0.313 nan 8.370 nan 0.000 0.465 109 Y N 1.715 121.746 120.300 -0.448 0.000 2.163 109 Y HA -0.139 4.413 4.550 0.003 0.000 0.288 109 Y C 2.283 177.831 175.900 -0.586 0.000 1.136 109 Y CA 0.506 58.053 58.100 -0.922 0.000 1.147 109 Y CB -0.664 37.432 38.460 -0.607 0.000 0.987 109 Y HN -0.215 nan 8.280 nan 0.000 0.509 110 V N 1.167 120.926 119.914 -0.259 0.000 2.343 110 V HA -0.331 3.791 4.120 0.005 0.000 0.247 110 V C 2.250 178.218 176.094 -0.210 0.000 1.051 110 V CA 2.049 64.194 62.300 -0.259 0.000 1.036 110 V CB -0.744 30.989 31.823 -0.149 0.000 0.654 110 V HN 0.391 nan 8.190 nan 0.000 0.451 111 N N 0.273 118.883 118.700 -0.151 0.000 2.061 111 N HA -0.219 4.524 4.740 0.005 0.000 0.193 111 N C 1.967 177.399 175.510 -0.130 0.000 1.030 111 N CA 1.742 54.729 53.050 -0.104 0.000 0.856 111 N CB -0.493 37.967 38.487 -0.045 0.000 1.023 111 N HN 0.376 nan 8.380 nan 0.000 0.424 112 R N 1.165 121.544 120.500 -0.201 0.000 2.073 112 R HA 0.069 4.411 4.340 0.005 0.000 0.234 112 R C 2.165 178.316 176.300 -0.247 0.000 1.134 112 R CA 1.050 57.038 56.100 -0.186 0.000 0.952 112 R CB -0.778 29.373 30.300 -0.248 0.000 0.850 112 R HN 0.239 nan 8.270 nan 0.000 0.433 113 L N 0.187 121.201 121.223 -0.348 0.000 2.083 113 L HA -0.138 4.205 4.340 0.005 0.000 0.209 113 L C 2.316 179.062 176.870 -0.206 0.000 1.083 113 L CA 1.756 56.391 54.840 -0.341 0.000 0.752 113 L CB -0.467 41.350 42.059 -0.402 0.000 0.899 113 L HN 0.333 nan 8.230 nan 0.000 0.433 114 E N -0.003 120.095 120.200 -0.169 0.000 2.106 114 E HA -0.220 4.133 4.350 0.005 0.000 0.192 114 E C 2.059 178.610 176.600 -0.081 0.000 0.984 114 E CA 1.102 57.435 56.400 -0.111 0.000 0.806 114 E CB 0.018 29.661 29.700 -0.095 0.000 0.750 114 E HN 0.535 nan 8.360 nan 0.000 0.458 115 E N 0.616 120.769 120.200 -0.078 0.000 2.106 115 E HA -0.134 4.219 4.350 0.005 0.000 0.192 115 E C 2.048 178.624 176.600 -0.039 0.000 0.984 115 E CA 0.683 57.056 56.400 -0.045 0.000 0.806 115 E CB -0.007 29.678 29.700 -0.024 0.000 0.750 115 E HN 0.237 nan 8.360 nan 0.000 0.458 116 I N 0.867 121.400 120.570 -0.062 0.000 2.226 116 I HA -0.287 3.886 4.170 0.005 0.000 0.245 116 I C 2.703 178.794 176.117 -0.042 0.000 1.100 116 I CA 1.037 62.309 61.300 -0.046 0.000 1.374 116 I CB -0.211 37.734 38.000 -0.090 0.000 1.057 116 I HN 0.058 nan 8.210 nan 0.000 0.413 117 R N 1.019 121.485 120.500 -0.057 0.000 2.070 117 R HA -0.199 4.144 4.340 0.005 0.000 0.233 117 R C 1.834 178.115 176.300 -0.032 0.000 1.137 117 R CA 2.155 58.230 56.100 -0.041 0.000 0.945 117 R CB -0.244 30.026 30.300 -0.050 0.000 0.845 117 R HN 0.282 nan 8.270 nan 0.000 0.430 118 D N -0.133 120.246 120.400 -0.034 0.000 2.144 118 D HA -0.166 4.477 4.640 0.005 0.000 0.199 118 D C 1.295 177.580 176.300 -0.024 0.000 0.984 118 D CA 1.142 55.126 54.000 -0.027 0.000 0.834 118 D CB -0.422 40.361 40.800 -0.027 0.000 0.955 118 D HN 0.437 nan 8.370 nan 0.000 0.465 119 N N 0.262 118.947 118.700 -0.025 0.000 2.336 119 N HA -0.047 4.695 4.740 0.005 0.000 0.189 119 N C -0.291 175.198 175.510 -0.035 0.000 1.113 119 N CA -0.002 53.031 53.050 -0.027 0.000 0.858 119 N CB 0.747 39.221 38.487 -0.022 0.000 0.970 119 N HN -0.259 nan 8.380 nan 0.000 0.471 120 V N 1.941 121.836 119.914 -0.032 0.000 5.825 120 V HA -0.242 3.881 4.120 0.005 0.000 0.234 120 V C -0.403 175.650 176.094 -0.068 0.000 0.670 120 V CA 1.134 63.411 62.300 -0.037 0.000 0.559 120 V CB -1.620 30.185 31.823 -0.030 0.000 0.240 120 V HN 0.431 nan 8.190 nan 0.000 0.545 121 D N 1.538 121.906 120.400 -0.053 0.000 2.468 121 D HA 0.461 5.104 4.640 0.005 0.000 0.218 121 D C 1.291 177.525 176.300 -0.111 0.000 1.155 121 D CA 0.607 54.572 54.000 -0.059 0.000 0.924 121 D CB 1.156 41.983 40.800 0.045 0.000 1.029 121 D HN 0.354 nan 8.370 nan 0.000 0.515 122 G N 4.174 112.772 108.800 -0.336 0.000 2.433 122 G HA2 -0.175 3.787 3.960 0.005 0.000 0.216 122 G HA3 -0.175 3.787 3.960 0.005 0.000 0.216 122 G C -0.766 173.969 174.900 -0.276 0.000 1.186 122 G CA 0.320 45.102 45.100 -0.529 0.000 0.779 122 G HN 0.426 nan 8.290 nan 0.000 0.543 123 P HA -0.094 nan 4.420 nan 0.000 0.215 123 P C 2.278 179.592 177.300 0.024 0.000 1.157 123 P CA 2.170 65.283 63.100 0.022 0.000 0.874 123 P CB -0.176 31.562 31.700 0.064 0.000 0.790 124 A N -0.075 122.732 122.820 -0.021 0.000 1.908 124 A HA -0.198 4.125 4.320 0.005 0.000 0.218 124 A C 2.176 179.852 177.584 0.153 0.000 1.181 124 A CA 1.465 53.483 52.037 -0.031 0.000 0.627 124 A CB -1.758 17.251 19.000 0.015 0.000 0.818 124 A HN 0.150 nan 8.150 nan 0.000 0.445 125 L N 0.283 121.580 121.223 0.123 0.000 2.017 125 L HA -0.124 4.219 4.340 0.005 0.000 0.208 125 L C 2.424 179.451 176.870 0.262 0.000 1.073 125 L CA 2.210 57.154 54.840 0.174 0.000 0.745 125 L CB -0.955 41.178 42.059 0.122 0.000 0.894 125 L HN 0.263 nan 8.230 nan 0.000 0.432 126 V N 0.832 120.887 119.914 0.235 0.000 2.392 126 V HA -0.298 3.824 4.120 0.005 0.000 0.249 126 V C 3.036 179.304 176.094 0.290 0.000 1.059 126 V CA 1.599 64.054 62.300 0.258 0.000 1.051 126 V CB -1.228 30.727 31.823 0.220 0.000 0.658 126 V HN 0.605 nan 8.190 nan 0.000 0.455 127 A N -0.947 121.982 122.820 0.182 0.000 1.883 127 A HA -0.278 4.045 4.320 0.005 0.000 0.217 127 A C 2.139 179.770 177.584 0.079 0.000 1.186 127 A CA 2.039 54.129 52.037 0.088 0.000 0.624 127 A CB -0.841 18.136 19.000 -0.039 0.000 0.822 127 A HN 0.680 nan 8.150 nan 0.000 0.444 128 H N -2.094 117.043 119.070 0.111 0.000 2.389 128 H HA -0.123 4.437 4.556 0.006 0.000 0.299 128 H C 2.108 177.491 175.328 0.092 0.000 1.081 128 H CA 1.551 57.638 56.048 0.064 0.000 1.345 128 H CB -0.293 29.502 29.762 0.054 0.000 1.393 128 H HN 0.704 nan 8.280 nan 0.000 0.520 129 H N 0.370 119.599 119.070 0.265 0.000 2.321 129 H HA -0.186 4.372 4.556 0.004 0.000 0.300 129 H C 2.219 177.768 175.328 0.368 0.000 1.087 129 H CA 1.785 58.062 56.048 0.381 0.000 1.319 129 H CB -0.316 29.725 29.762 0.464 0.000 1.379 129 H HN 0.329 nan 8.280 nan 0.000 0.501 130 Y N 1.274 121.794 120.300 0.367 0.000 2.097 130 Y HA -0.247 4.306 4.550 0.004 0.000 0.282 130 Y C 2.633 178.493 175.900 -0.066 0.000 1.152 130 Y CA 2.022 60.232 58.100 0.182 0.000 1.136 130 Y CB -0.685 37.916 38.460 0.235 0.000 0.975 130 Y HN -0.022 nan 8.280 nan 0.000 0.498 131 V N 1.028 120.842 119.914 -0.167 0.000 2.343 131 V HA -0.287 3.836 4.120 0.005 0.000 0.247 131 V C 2.564 178.421 176.094 -0.395 0.000 1.051 131 V CA 2.164 64.136 62.300 -0.548 0.000 1.036 131 V CB -0.569 30.761 31.823 -0.822 0.000 0.654 131 V HN 0.343 nan 8.190 nan 0.000 0.451 132 R N -0.901 119.422 120.500 -0.294 0.000 2.051 132 R HA -0.049 4.293 4.340 0.005 0.000 0.225 132 R C 2.229 178.417 176.300 -0.186 0.000 1.155 132 R CA 1.661 57.611 56.100 -0.251 0.000 0.945 132 R CB -1.025 28.993 30.300 -0.471 0.000 0.840 132 R HN 0.543 nan 8.270 nan 0.000 0.432 133 Y N 0.614 120.856 120.300 -0.097 0.000 2.200 133 Y HA -0.108 4.445 4.550 0.005 0.000 0.290 133 Y C 2.193 177.929 175.900 -0.274 0.000 1.137 133 Y CA 0.514 58.524 58.100 -0.150 0.000 1.163 133 Y CB -0.561 37.715 38.460 -0.306 0.000 0.988 133 Y HN -0.054 nan 8.280 nan 0.000 0.518 134 L N -0.077 120.979 121.223 -0.278 0.000 2.141 134 L HA -0.018 4.324 4.340 0.005 0.000 0.209 134 L C 2.371 179.126 176.870 -0.192 0.000 1.094 134 L CA 1.776 56.393 54.840 -0.371 0.000 0.763 134 L CB -1.294 40.384 42.059 -0.636 0.000 0.908 134 L HN 0.238 nan 8.230 nan 0.000 0.437 135 G N -1.108 107.613 108.800 -0.132 0.000 2.418 135 G HA2 -0.262 3.701 3.960 0.005 0.000 0.217 135 G HA3 -0.262 3.701 3.960 0.005 0.000 0.217 135 G C 1.274 176.271 174.900 0.161 0.000 1.158 135 G CA 0.797 45.927 45.100 0.050 0.000 0.771 135 G HN 0.375 nan 8.290 nan 0.000 0.545 136 D N 0.613 121.133 120.400 0.199 0.000 2.144 136 D HA -0.057 4.586 4.640 0.005 0.000 0.199 136 D C 2.453 178.895 176.300 0.236 0.000 0.984 136 D CA 0.533 54.731 54.000 0.330 0.000 0.834 136 D CB -0.218 40.808 40.800 0.377 0.000 0.955 136 D HN 0.307 nan 8.370 nan 0.000 0.465 137 L N 0.414 121.641 121.223 0.006 0.000 2.552 137 L HA -0.020 4.323 4.340 0.005 0.000 0.227 137 L C 1.999 178.870 176.870 0.001 0.000 1.146 137 L CA 0.362 55.136 54.840 -0.110 0.000 0.858 137 L CB -0.072 41.810 42.059 -0.294 0.000 0.969 137 L HN 0.052 nan 8.230 nan 0.000 0.451 138 S N -1.745 113.988 115.700 0.056 0.000 3.386 138 S HA 0.156 4.629 4.470 0.005 0.000 0.181 138 S C 1.915 176.577 174.600 0.104 0.000 0.763 138 S CA 0.439 58.680 58.200 0.069 0.000 0.847 138 S CB -0.600 62.636 63.200 0.059 0.000 0.980 138 S HN 0.131 nan 8.310 nan 0.000 0.676 139 G N 1.472 110.355 108.800 0.139 0.000 2.469 139 G HA2 0.010 3.972 3.960 0.005 0.000 0.219 139 G HA3 0.010 3.972 3.960 0.005 0.000 0.219 139 G C 1.499 176.493 174.900 0.156 0.000 1.150 139 G CA 1.028 46.219 45.100 0.152 0.000 0.763 139 G HN 0.838 nan 8.290 nan 0.000 0.561 140 G N -0.042 108.918 108.800 0.268 0.000 2.450 140 G HA2 -0.201 3.762 3.960 0.005 0.000 0.220 140 G HA3 -0.201 3.762 3.960 0.005 0.000 0.220 140 G C 1.824 176.729 174.900 0.008 0.000 1.130 140 G CA 1.202 46.507 45.100 0.341 0.000 0.760 140 G HN 0.388 nan 8.290 nan 0.000 0.557 141 Q N 0.247 120.105 119.800 0.096 0.000 2.124 141 Q HA -0.062 4.281 4.340 0.005 0.000 0.202 141 Q C 2.949 178.903 176.000 -0.077 0.000 0.977 141 Q CA 1.087 56.904 55.803 0.024 0.000 0.850 141 Q CB -0.854 27.923 28.738 0.066 0.000 0.901 141 Q HN 0.449 nan 8.270 nan 0.000 0.429 142 V N 1.054 120.931 119.914 -0.062 0.000 2.358 142 V HA -0.221 3.901 4.120 0.005 0.000 0.246 142 V C 2.343 178.335 176.094 -0.169 0.000 1.047 142 V CA 1.313 63.559 62.300 -0.091 0.000 1.035 142 V CB -0.589 31.208 31.823 -0.043 0.000 0.658 142 V HN 0.232 nan 8.190 nan 0.000 0.452 143 I N 0.753 121.196 120.570 -0.212 0.000 2.163 143 I HA -0.263 3.909 4.170 0.005 0.000 0.243 143 I C 2.717 178.553 176.117 -0.470 0.000 1.085 143 I CA 1.651 62.772 61.300 -0.298 0.000 1.347 143 I CB -0.645 37.205 38.000 -0.250 0.000 1.044 143 I HN 0.287 nan 8.210 nan 0.000 0.408 144 A N 0.589 123.011 122.820 -0.663 0.000 1.902 144 A HA -0.263 4.060 4.320 0.005 0.000 0.217 144 A C 2.340 179.757 177.584 -0.279 0.000 1.181 144 A CA 1.950 53.694 52.037 -0.488 0.000 0.623 144 A CB -0.553 18.272 19.000 -0.291 0.000 0.818 144 A HN 0.269 nan 8.150 nan 0.000 0.443 145 R N -1.079 119.281 120.500 -0.232 0.000 2.081 145 R HA -0.063 4.279 4.340 0.005 0.000 0.235 145 R C 1.957 178.092 176.300 -0.275 0.000 1.131 145 R CA 1.942 57.922 56.100 -0.200 0.000 0.960 145 R CB -0.411 29.792 30.300 -0.161 0.000 0.856 145 R HN 0.425 nan 8.270 nan 0.000 0.436 146 M N -0.576 118.834 119.600 -0.317 0.000 2.254 146 M HA -0.000 4.483 4.480 0.005 0.000 0.265 146 M C 1.763 177.810 176.300 -0.422 0.000 1.066 146 M CA 1.187 56.223 55.300 -0.440 0.000 1.123 146 M CB -0.628 31.766 32.600 -0.343 0.000 1.388 146 M HN 0.113 nan 8.290 nan 0.000 0.425 147 M N -0.049 119.347 119.600 -0.340 0.000 2.117 147 M HA -0.162 4.321 4.480 0.005 0.000 0.262 147 M C 2.105 178.280 176.300 -0.208 0.000 1.065 147 M CA 1.513 56.638 55.300 -0.292 0.000 1.114 147 M CB -1.444 30.797 32.600 -0.599 0.000 1.361 147 M HN 0.358 nan 8.290 nan 0.000 0.408 148 Q N 0.894 120.566 119.800 -0.213 0.000 2.020 148 Q HA -0.144 4.198 4.340 0.005 0.000 0.202 148 Q C 2.168 178.068 176.000 -0.167 0.000 0.982 148 Q CA 1.621 57.337 55.803 -0.145 0.000 0.838 148 Q CB -0.113 28.549 28.738 -0.126 0.000 0.899 148 Q HN 0.480 nan 8.270 nan 0.000 0.423 149 R N -0.907 119.438 120.500 -0.259 0.000 2.066 149 R HA -0.108 4.235 4.340 0.005 0.000 0.232 149 R C 2.393 178.527 176.300 -0.277 0.000 1.131 149 R CA 1.377 57.308 56.100 -0.282 0.000 0.955 149 R CB -0.306 29.763 30.300 -0.385 0.000 0.851 149 R HN 0.414 nan 8.270 nan 0.000 0.432 150 H N -1.106 117.730 119.070 -0.390 0.000 2.372 150 H HA -0.035 4.523 4.556 0.004 0.000 0.301 150 H C 1.107 176.161 175.328 -0.458 0.000 1.065 150 H CA 1.193 56.893 56.048 -0.580 0.000 1.364 150 H CB 0.045 29.146 29.762 -1.102 0.000 1.406 150 H HN 0.339 nan 8.280 nan 0.000 0.521 151 Y N -1.326 118.995 120.300 0.036 0.000 2.500 151 Y HA 0.292 4.845 4.550 0.005 0.000 0.246 151 Y C 1.613 177.504 175.900 -0.016 0.000 1.146 151 Y CA -0.004 58.098 58.100 0.003 0.000 1.230 151 Y CB 1.024 39.477 38.460 -0.012 0.000 1.214 151 Y HN 0.209 nan 8.280 nan 0.000 0.526 152 G N 1.298 110.137 108.800 0.066 0.000 2.179 152 G HA2 -0.298 3.665 3.960 0.005 0.000 0.257 152 G HA3 -0.298 3.665 3.960 0.005 0.000 0.257 152 G C 0.016 174.937 174.900 0.035 0.000 1.010 152 G CA 0.225 45.344 45.100 0.032 0.000 0.736 152 G HN 0.137 nan 8.290 nan 0.000 0.513 153 V N 1.099 121.034 119.914 0.035 0.000 2.599 153 V HA 0.126 4.248 4.120 0.005 0.000 0.300 153 V C 1.054 177.154 176.094 0.010 0.000 1.034 153 V CA -0.101 62.216 62.300 0.029 0.000 1.115 153 V CB 1.254 33.068 31.823 -0.016 0.000 0.934 153 V HN 0.456 nan 8.190 nan 0.000 0.485 154 D N 6.494 126.911 120.400 0.029 0.000 2.390 154 D HA 0.120 4.762 4.640 0.005 0.000 0.249 154 D C -1.627 174.687 176.300 0.024 0.000 1.144 154 D CA -1.521 52.490 54.000 0.018 0.000 0.880 154 D CB 2.045 42.858 40.800 0.021 0.000 1.182 154 D HN 0.268 nan 8.370 nan 0.000 0.451 155 P HA -0.166 nan 4.420 nan 0.000 0.222 155 P C 0.999 178.319 177.300 0.032 0.000 1.142 155 P CA 1.032 64.143 63.100 0.019 0.000 0.788 155 P CB 0.060 31.756 31.700 -0.007 0.000 0.767 156 E N -0.074 120.140 120.200 0.023 0.000 2.209 156 E HA -0.143 4.209 4.350 0.005 0.000 0.196 156 E C 1.416 178.043 176.600 0.045 0.000 0.993 156 E CA 1.258 57.671 56.400 0.023 0.000 0.819 156 E CB -0.743 28.965 29.700 0.014 0.000 0.745 156 E HN 0.149 nan 8.360 nan 0.000 0.477 157 A N 0.742 123.605 122.820 0.072 0.000 2.460 157 A HA 0.322 4.645 4.320 0.005 0.000 0.258 157 A C 1.115 178.814 177.584 0.193 0.000 1.300 157 A CA -0.304 51.796 52.037 0.105 0.000 0.913 157 A CB 0.050 19.119 19.000 0.115 0.000 1.031 157 A HN 0.250 nan 8.150 nan 0.000 0.512 158 L N -1.232 120.104 121.223 0.189 0.000 3.202 158 L HA 0.246 4.588 4.340 0.005 0.000 0.278 158 L C 1.909 178.930 176.870 0.253 0.000 1.268 158 L CA 0.148 55.179 54.840 0.318 0.000 1.034 158 L CB 0.527 42.759 42.059 0.288 0.000 1.407 158 L HN 0.369 nan 8.230 nan 0.000 0.581 159 G N 0.361 109.242 108.800 0.135 0.000 2.448 159 G HA2 -0.325 3.638 3.960 0.005 0.000 0.219 159 G HA3 -0.325 3.638 3.960 0.005 0.000 0.219 159 G C 1.344 176.229 174.900 -0.024 0.000 1.127 159 G CA 0.458 45.602 45.100 0.073 0.000 0.766 159 G HN 0.405 nan 8.290 nan 0.000 0.552 160 F N 0.778 120.590 119.950 -0.231 0.000 2.154 160 F HA -0.142 4.388 4.527 0.005 0.000 0.301 160 F C 1.995 177.423 175.800 -0.621 0.000 1.087 160 F CA 1.253 58.945 58.000 -0.514 0.000 1.274 160 F CB -0.084 38.509 39.000 -0.679 0.000 1.009 160 F HN 0.257 nan 8.300 nan 0.000 0.485 161 Y N -1.869 118.401 120.300 -0.050 0.000 2.490 161 Y HA 0.040 4.593 4.550 0.005 0.000 0.281 161 Y C 0.824 176.701 175.900 -0.039 0.000 1.174 161 Y CA 0.320 58.392 58.100 -0.046 0.000 1.295 161 Y CB -0.457 38.108 38.460 0.176 0.000 1.062 161 Y HN 0.030 nan 8.280 nan 0.000 0.522 162 H N -0.137 118.852 119.070 -0.135 0.000 2.504 162 H HA 0.221 4.779 4.556 0.004 0.000 0.322 162 H C -1.569 173.598 175.328 -0.269 0.000 1.055 162 H CA -0.820 55.188 56.048 -0.067 0.000 1.231 162 H CB 0.509 30.255 29.762 -0.026 0.000 1.417 162 H HN -0.037 nan 8.280 nan 0.000 0.472 163 F N 4.650 124.204 119.950 -0.659 0.000 2.313 163 F HA 0.074 4.604 4.527 0.004 0.000 0.369 163 F C 1.454 176.832 175.800 -0.704 0.000 1.109 163 F CA -0.601 57.056 58.000 -0.571 0.000 1.132 163 F CB 1.223 39.969 39.000 -0.422 0.000 1.291 163 F HN 0.651 nan 8.300 nan 0.000 0.496 164 E N 2.358 122.259 120.200 -0.498 0.000 2.153 164 E HA -0.108 4.244 4.350 0.005 0.000 0.194 164 E C 2.241 178.796 176.600 -0.075 0.000 0.988 164 E CA 1.459 57.730 56.400 -0.216 0.000 0.811 164 E CB -0.118 29.595 29.700 0.021 0.000 0.746 164 E HN 0.699 nan 8.360 nan 0.000 0.466 165 G N -0.362 108.400 108.800 -0.064 0.000 2.920 165 G HA2 0.119 4.081 3.960 0.005 0.000 0.208 165 G HA3 0.119 4.081 3.960 0.005 0.000 0.208 165 G C 0.398 175.283 174.900 -0.025 0.000 1.159 165 G CA -0.139 44.950 45.100 -0.017 0.000 0.784 165 G HN 0.194 nan 8.290 nan 0.000 0.535 166 I N 0.791 121.316 120.570 -0.074 0.000 2.382 166 I HA 0.356 4.529 4.170 0.005 0.000 0.286 166 I C 1.113 177.211 176.117 -0.032 0.000 1.002 166 I CA -0.812 60.428 61.300 -0.101 0.000 1.135 166 I CB 2.100 39.892 38.000 -0.346 0.000 1.288 166 I HN 0.007 nan 8.210 nan 0.000 0.448 167 A N 4.667 127.502 122.820 0.026 0.000 1.975 167 A HA 0.224 4.547 4.320 0.005 0.000 0.215 167 A C 1.309 178.922 177.584 0.048 0.000 1.170 167 A CA 1.059 53.123 52.037 0.045 0.000 0.656 167 A CB -0.044 18.987 19.000 0.053 0.000 0.821 167 A HN 0.615 nan 8.150 nan 0.000 0.449 168 K N 0.151 120.586 120.400 0.058 0.000 2.705 168 K HA 0.663 4.985 4.320 0.005 0.000 0.238 168 K C 0.283 176.930 176.600 0.078 0.000 0.996 168 K CA -0.372 55.952 56.287 0.062 0.000 1.007 168 K CB -0.319 32.220 32.500 0.066 0.000 1.206 168 K HN 0.206 nan 8.250 nan 0.000 0.488 169 L N 1.138 122.387 121.223 0.043 0.000 2.042 169 L HA -0.252 4.091 4.340 0.005 0.000 0.210 169 L C 3.331 180.249 176.870 0.079 0.000 1.076 169 L CA 2.459 57.316 54.840 0.029 0.000 0.749 169 L CB -0.573 41.481 42.059 -0.007 0.000 0.893 169 L HN 0.848 nan 8.230 nan 0.000 0.432 170 K N 0.097 120.536 120.400 0.065 0.000 2.009 170 K HA -0.159 4.164 4.320 0.005 0.000 0.210 170 K C 1.947 178.592 176.600 0.076 0.000 1.049 170 K CA 2.076 58.400 56.287 0.063 0.000 0.929 170 K CB -1.506 31.022 32.500 0.047 0.000 0.714 170 K HN 0.195 nan 8.250 nan 0.000 0.440 171 V N -0.492 119.469 119.914 0.079 0.000 2.343 171 V HA -0.224 3.898 4.120 0.005 0.000 0.247 171 V C 2.352 178.495 176.094 0.082 0.000 1.051 171 V CA 1.840 64.181 62.300 0.069 0.000 1.036 171 V CB -0.691 31.169 31.823 0.062 0.000 0.654 171 V HN 0.642 nan 8.190 nan 0.000 0.451 172 Y N 1.079 121.385 120.300 0.010 0.000 2.145 172 Y HA -0.252 4.301 4.550 0.004 0.000 0.286 172 Y C 2.589 178.519 175.900 0.051 0.000 1.145 172 Y CA 1.991 60.100 58.100 0.014 0.000 1.148 172 Y CB -0.092 38.345 38.460 -0.039 0.000 0.981 172 Y HN 0.146 nan 8.280 nan 0.000 0.507 173 K N -0.283 120.243 120.400 0.210 0.000 2.057 173 K HA -0.178 4.145 4.320 0.005 0.000 0.207 173 K C 1.601 178.279 176.600 0.130 0.000 1.049 173 K CA 1.610 57.987 56.287 0.150 0.000 0.931 173 K CB -0.196 32.359 32.500 0.092 0.000 0.714 173 K HN 0.310 nan 8.250 nan 0.000 0.440 174 D N 0.890 121.341 120.400 0.086 0.000 2.117 174 D HA -0.135 4.508 4.640 0.005 0.000 0.197 174 D C 1.718 178.044 176.300 0.044 0.000 0.987 174 D CA 1.154 55.194 54.000 0.067 0.000 0.829 174 D CB -0.059 40.768 40.800 0.045 0.000 0.961 174 D HN 0.274 nan 8.370 nan 0.000 0.460 175 E N -0.648 119.548 120.200 -0.008 0.000 2.106 175 E HA -0.173 4.179 4.350 0.005 0.000 0.192 175 E C 1.892 178.449 176.600 -0.073 0.000 0.984 175 E CA 0.359 56.717 56.400 -0.071 0.000 0.806 175 E CB -0.142 29.471 29.700 -0.146 0.000 0.750 175 E HN 0.345 nan 8.360 nan 0.000 0.458 176 Y N 1.879 122.076 120.300 -0.172 0.000 2.097 176 Y HA -0.243 4.310 4.550 0.004 0.000 0.282 176 Y C 2.269 178.175 175.900 0.010 0.000 1.152 176 Y CA 1.767 59.816 58.100 -0.085 0.000 1.136 176 Y CB 0.030 38.491 38.460 0.002 0.000 0.975 176 Y HN -0.158 nan 8.280 nan 0.000 0.498 177 R N -0.462 120.205 120.500 0.277 0.000 2.092 177 R HA -0.175 4.167 4.340 0.005 0.000 0.231 177 R C 2.129 178.465 176.300 0.060 0.000 1.119 177 R CA 1.431 57.656 56.100 0.209 0.000 0.970 177 R CB -0.260 30.164 30.300 0.207 0.000 0.864 177 R HN 0.262 nan 8.270 nan 0.000 0.440 178 E N 1.129 121.339 120.200 0.017 0.000 2.150 178 E HA -0.152 4.201 4.350 0.005 0.000 0.193 178 E C 1.389 177.945 176.600 -0.073 0.000 0.985 178 E CA 1.478 57.863 56.400 -0.025 0.000 0.814 178 E CB 0.154 29.837 29.700 -0.027 0.000 0.752 178 E HN 0.159 nan 8.360 nan 0.000 0.466 179 K N -0.237 120.086 120.400 -0.128 0.000 2.057 179 K HA -0.051 4.272 4.320 0.005 0.000 0.206 179 K C 2.186 178.675 176.600 -0.186 0.000 1.050 179 K CA 1.167 57.340 56.287 -0.190 0.000 0.935 179 K CB -0.180 32.147 32.500 -0.287 0.000 0.715 179 K HN 0.152 nan 8.250 nan 0.000 0.439 180 L N 1.387 122.505 121.223 -0.176 0.000 2.013 180 L HA -0.264 4.079 4.340 0.005 0.000 0.212 180 L C 1.873 178.698 176.870 -0.074 0.000 1.073 180 L CA 1.174 55.946 54.840 -0.114 0.000 0.753 180 L CB -0.586 41.452 42.059 -0.035 0.000 0.890 180 L HN 0.272 nan 8.230 nan 0.000 0.432 181 N N 0.038 118.708 118.700 -0.050 0.000 2.289 181 N HA -0.158 4.584 4.740 0.005 0.000 0.184 181 N C 1.271 176.752 175.510 -0.048 0.000 1.016 181 N CA 1.053 54.082 53.050 -0.036 0.000 0.872 181 N CB -0.373 38.103 38.487 -0.019 0.000 0.973 181 N HN 0.416 nan 8.380 nan 0.000 0.433 182 N N 0.355 119.012 118.700 -0.071 0.000 2.280 182 N HA 0.013 4.755 4.740 0.005 0.000 0.192 182 N C -0.141 175.310 175.510 -0.098 0.000 1.109 182 N CA -0.217 52.787 53.050 -0.076 0.000 0.855 182 N CB 0.496 38.935 38.487 -0.079 0.000 0.974 182 N HN 0.122 nan 8.380 nan 0.000 0.482 183 L N 2.676 123.831 121.223 -0.114 0.000 2.477 183 L HA 0.113 4.455 4.340 0.005 0.000 0.272 183 L C 0.536 177.357 176.870 -0.083 0.000 1.157 183 L CA -0.009 54.743 54.840 -0.145 0.000 0.889 183 L CB -0.137 41.828 42.059 -0.158 0.000 1.158 183 L HN 0.133 nan 8.230 nan 0.000 0.473 184 E N 6.655 126.805 120.200 -0.084 0.000 2.257 184 E HA 0.515 4.868 4.350 0.005 0.000 0.278 184 E C -1.051 175.579 176.600 0.050 0.000 1.049 184 E CA -0.214 56.175 56.400 -0.018 0.000 0.876 184 E CB 0.225 29.915 29.700 -0.018 0.000 1.035 184 E HN 0.672 nan 8.360 nan 0.000 0.419 185 L N 1.746 123.007 121.223 0.063 0.000 2.422 185 L HA 0.529 4.872 4.340 0.005 0.000 0.264 185 L C 0.654 177.565 176.870 0.068 0.000 0.984 185 L CA -1.190 53.713 54.840 0.105 0.000 0.819 185 L CB 2.619 44.741 42.059 0.105 0.000 1.330 185 L HN 0.684 nan 8.230 nan 0.000 0.410 186 S N -0.819 114.921 115.700 0.067 0.000 2.608 186 S HA 0.110 4.583 4.470 0.005 0.000 0.261 186 S C 0.468 175.092 174.600 0.040 0.000 1.314 186 S CA -0.513 57.712 58.200 0.042 0.000 0.992 186 S CB 0.951 64.171 63.200 0.032 0.000 0.935 186 S HN 0.632 nan 8.310 nan 0.000 0.564 187 D N 1.182 121.599 120.400 0.029 0.000 2.123 187 D HA -0.098 4.545 4.640 0.005 0.000 0.196 187 D C 1.812 178.133 176.300 0.034 0.000 0.992 187 D CA 1.762 55.778 54.000 0.027 0.000 0.833 187 D CB -0.411 40.400 40.800 0.019 0.000 0.954 187 D HN 0.758 nan 8.370 nan 0.000 0.455 188 E N 0.590 120.807 120.200 0.029 0.000 2.072 188 E HA -0.125 4.228 4.350 0.005 0.000 0.191 188 E C 2.193 178.828 176.600 0.058 0.000 0.985 188 E CA 0.751 57.168 56.400 0.029 0.000 0.801 188 E CB -0.160 29.542 29.700 0.004 0.000 0.750 188 E HN 0.357 nan 8.360 nan 0.000 0.452 189 Q N 0.148 119.984 119.800 0.060 0.000 2.124 189 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 189 Q C 2.281 178.351 176.000 0.115 0.000 0.977 189 Q CA 1.247 57.108 55.803 0.097 0.000 0.850 189 Q CB -0.120 28.669 28.738 0.086 0.000 0.901 189 Q HN 0.136 nan 8.270 nan 0.000 0.429 190 R N 1.028 121.577 120.500 0.082 0.000 2.066 190 R HA -0.159 4.184 4.340 0.005 0.000 0.232 190 R C 1.853 178.188 176.300 0.058 0.000 1.131 190 R CA 1.516 57.654 56.100 0.063 0.000 0.955 190 R CB 0.070 30.396 30.300 0.043 0.000 0.851 190 R HN 0.258 nan 8.270 nan 0.000 0.432 191 E N -0.987 119.252 120.200 0.065 0.000 2.097 191 E HA -0.279 4.073 4.350 0.005 0.000 0.196 191 E C 1.897 178.558 176.600 0.100 0.000 1.000 191 E CA 1.684 58.123 56.400 0.066 0.000 0.804 191 E CB -0.206 29.530 29.700 0.060 0.000 0.740 191 E HN 0.449 nan 8.360 nan 0.000 0.454 192 H N 0.688 119.767 119.070 0.016 0.000 2.357 192 H HA -0.038 4.520 4.556 0.003 0.000 0.301 192 H C 2.017 177.364 175.328 0.031 0.000 1.082 192 H CA 1.354 57.414 56.048 0.020 0.000 1.342 192 H CB -0.275 29.493 29.762 0.009 0.000 1.389 192 H HN 0.115 nan 8.280 nan 0.000 0.511 193 L N -0.342 120.859 121.223 -0.036 0.000 2.012 193 L HA -0.172 4.171 4.340 0.005 0.000 0.210 193 L C 2.141 178.968 176.870 -0.071 0.000 1.073 193 L CA 1.389 56.181 54.840 -0.079 0.000 0.748 193 L CB -0.272 41.792 42.059 0.008 0.000 0.891 193 L HN 0.322 nan 8.230 nan 0.000 0.431 194 L N -0.103 121.103 121.223 -0.029 0.000 2.046 194 L HA -0.233 4.109 4.340 0.005 0.000 0.208 194 L C 2.678 179.539 176.870 -0.014 0.000 1.077 194 L CA 1.487 56.317 54.840 -0.018 0.000 0.747 194 L CB -0.638 41.422 42.059 0.002 0.000 0.896 194 L HN 0.302 nan 8.230 nan 0.000 0.432 195 K N 0.480 120.873 120.400 -0.012 0.000 2.026 195 K HA -0.192 4.130 4.320 0.005 0.000 0.208 195 K C 1.862 178.440 176.600 -0.036 0.000 1.048 195 K CA 1.584 57.870 56.287 -0.001 0.000 0.929 195 K CB -0.360 32.169 32.500 0.049 0.000 0.713 195 K HN 0.132 nan 8.250 nan 0.000 0.439 196 E N 0.337 120.476 120.200 -0.103 0.000 2.110 196 E HA -0.133 4.220 4.350 0.005 0.000 0.193 196 E C 2.008 178.507 176.600 -0.168 0.000 0.988 196 E CA 1.299 57.636 56.400 -0.105 0.000 0.804 196 E CB -0.321 29.289 29.700 -0.150 0.000 0.745 196 E HN 0.503 nan 8.360 nan 0.000 0.458 197 A N 0.738 123.483 122.820 -0.126 0.000 1.902 197 A HA -0.147 4.176 4.320 0.005 0.000 0.217 197 A C 2.460 180.044 177.584 0.000 0.000 1.181 197 A CA 1.908 53.879 52.037 -0.111 0.000 0.623 197 A CB -0.807 18.189 19.000 -0.005 0.000 0.818 197 A HN 0.194 nan 8.150 nan 0.000 0.443 198 T N 0.217 114.809 114.554 0.064 0.000 2.708 198 T HA -0.136 4.217 4.350 0.005 0.000 0.266 198 T C 1.567 176.270 174.700 0.005 0.000 1.037 198 T CA 1.659 63.826 62.100 0.112 0.000 1.146 198 T CB -0.485 68.414 68.868 0.053 0.000 0.865 198 T HN 0.472 nan 8.240 nan 0.000 0.435 199 D N 1.271 121.619 120.400 -0.086 0.000 2.133 199 D HA -0.097 4.546 4.640 0.005 0.000 0.195 199 D C 2.277 178.442 176.300 -0.224 0.000 0.997 199 D CA 1.379 55.257 54.000 -0.204 0.000 0.840 199 D CB -0.544 40.209 40.800 -0.079 0.000 0.947 199 D HN 0.417 nan 8.370 nan 0.000 0.452 200 A N -0.089 122.601 122.820 -0.217 0.000 1.902 200 A HA -0.164 4.158 4.320 0.005 0.000 0.217 200 A C 2.186 179.553 177.584 -0.361 0.000 1.181 200 A CA 1.092 52.926 52.037 -0.338 0.000 0.623 200 A CB -1.063 17.483 19.000 -0.756 0.000 0.818 200 A HN 0.216 nan 8.150 nan 0.000 0.443 201 F N -0.293 119.532 119.950 -0.208 0.000 2.134 201 F HA -0.162 4.368 4.527 0.005 0.000 0.299 201 F C 2.429 178.128 175.800 -0.169 0.000 1.097 201 F CA 1.389 59.284 58.000 -0.174 0.000 1.264 201 F CB -0.269 38.664 39.000 -0.112 0.000 1.001 201 F HN 0.038 nan 8.300 nan 0.000 0.479 202 V N -0.503 119.394 119.914 -0.029 0.000 2.343 202 V HA -0.312 3.811 4.120 0.005 0.000 0.247 202 V C 2.075 178.016 176.094 -0.255 0.000 1.051 202 V CA 1.711 63.931 62.300 -0.134 0.000 1.036 202 V CB -0.815 30.857 31.823 -0.251 0.000 0.654 202 V HN 0.244 nan 8.190 nan 0.000 0.451 203 F N 0.525 120.268 119.950 -0.346 0.000 2.095 203 F HA -0.192 4.338 4.527 0.006 0.000 0.298 203 F C 2.550 177.948 175.800 -0.671 0.000 1.104 203 F CA 1.768 59.419 58.000 -0.582 0.000 1.232 203 F CB -0.373 38.001 39.000 -1.043 0.000 0.987 203 F HN 0.198 nan 8.300 nan 0.000 0.475 204 N N -0.817 117.574 118.700 -0.514 0.000 2.188 204 N HA -0.225 4.517 4.740 0.005 0.000 0.184 204 N C 1.796 176.960 175.510 -0.577 0.000 1.018 204 N CA 1.211 53.887 53.050 -0.624 0.000 0.858 204 N CB -0.630 37.546 38.487 -0.519 0.000 0.989 204 N HN 0.499 nan 8.380 nan 0.000 0.426 205 H N 0.754 119.640 119.070 -0.307 0.000 2.353 205 H HA -0.056 4.503 4.556 0.005 0.000 0.300 205 H C 1.651 176.930 175.328 -0.081 0.000 1.090 205 H CA 1.011 57.008 56.048 -0.085 0.000 1.327 205 H CB 0.476 30.248 29.762 0.015 0.000 1.383 205 H HN 0.105 nan 8.280 nan 0.000 0.508 206 Q N 0.279 120.038 119.800 -0.067 0.000 2.167 206 Q HA -0.085 4.258 4.340 0.005 0.000 0.202 206 Q C 2.640 178.611 176.000 -0.048 0.000 0.970 206 Q CA 0.806 56.554 55.803 -0.090 0.000 0.855 206 Q CB -0.142 28.535 28.738 -0.102 0.000 0.911 206 Q HN 0.402 nan 8.270 nan 0.000 0.438 207 V N 0.674 120.512 119.914 -0.127 0.000 2.295 207 V HA -0.239 3.883 4.120 0.005 0.000 0.246 207 V C 2.035 178.126 176.094 -0.005 0.000 1.049 207 V CA 1.656 63.906 62.300 -0.085 0.000 1.024 207 V CB -0.731 31.007 31.823 -0.142 0.000 0.648 207 V HN 0.155 nan 8.190 nan 0.000 0.447 208 F N 1.012 121.009 119.950 0.079 0.000 2.171 208 F HA -0.098 4.432 4.527 0.006 0.000 0.300 208 F C 2.467 178.285 175.800 0.030 0.000 1.090 208 F CA 0.876 58.918 58.000 0.070 0.000 1.293 208 F CB -1.598 37.571 39.000 0.282 0.000 1.013 208 F HN 0.115 nan 8.300 nan 0.000 0.486 209 A N 0.110 123.088 122.820 0.263 0.000 1.902 209 A HA -0.197 4.125 4.320 0.005 0.000 0.217 209 A C 2.038 179.659 177.584 0.063 0.000 1.181 209 A CA 2.085 54.218 52.037 0.159 0.000 0.623 209 A CB -0.910 18.133 19.000 0.071 0.000 0.818 209 A HN 0.264 nan 8.150 nan 0.000 0.443 210 D N -0.083 120.328 120.400 0.017 0.000 2.117 210 D HA -0.102 4.541 4.640 0.005 0.000 0.197 210 D C 1.934 178.189 176.300 -0.076 0.000 0.987 210 D CA 0.993 54.984 54.000 -0.014 0.000 0.829 210 D CB -0.356 40.441 40.800 -0.006 0.000 0.961 210 D HN 0.433 nan 8.370 nan 0.000 0.460 211 L N 0.402 121.500 121.223 -0.209 0.000 2.012 211 L HA -0.112 4.230 4.340 0.005 0.000 0.210 211 L C 2.534 179.202 176.870 -0.337 0.000 1.073 211 L CA 1.583 56.127 54.840 -0.495 0.000 0.748 211 L CB -0.679 40.641 42.059 -1.230 0.000 0.891 211 L HN 0.105 nan 8.230 nan 0.000 0.431 212 G N -0.495 108.221 108.800 -0.140 0.000 2.448 212 G HA2 -0.277 3.686 3.960 0.005 0.000 0.219 212 G HA3 -0.277 3.686 3.960 0.005 0.000 0.219 212 G C 1.734 176.712 174.900 0.131 0.000 1.127 212 G CA 1.071 46.303 45.100 0.220 0.000 0.766 212 G HN 0.414 nan 8.290 nan 0.000 0.552 213 K N 0.169 120.606 120.400 0.061 0.000 2.444 213 K HA 0.467 4.790 4.320 0.005 0.000 0.193 213 K C 1.733 178.356 176.600 0.038 0.000 1.024 213 K CA 1.031 57.349 56.287 0.051 0.000 1.077 213 K CB -0.609 31.913 32.500 0.037 0.000 0.833 213 K HN 1.377 nan 8.250 nan 0.000 0.517 214 G N 0.294 109.110 108.800 0.027 0.000 2.160 214 G HA2 -0.155 3.808 3.960 0.005 0.000 0.251 214 G HA3 -0.155 3.808 3.960 0.005 0.000 0.251 214 G C 0.129 175.035 174.900 0.009 0.000 1.008 214 G CA 0.298 45.411 45.100 0.023 0.000 0.724 214 G HN 0.327 nan 8.290 nan 0.000 0.514 215 L N 0.000 121.222 121.223 -0.002 0.000 2.949 215 L HA 0.000 4.343 4.340 0.005 0.000 0.249 215 L CA 0.000 54.843 54.840 0.004 0.000 0.813 215 L CB 0.000 42.063 42.059 0.007 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502