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 1wnx_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGE 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 3.970 3.960 0.017 0.000 0.244 7 G C 0.000 174.882 174.900 -0.029 0.000 0.946 7 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 8 L N 1.926 123.124 121.223 -0.041 0.000 2.093 8 L HA 0.230 4.581 4.340 0.017 0.000 0.208 8 L C 2.918 179.738 176.870 -0.085 0.000 1.085 8 L CA 3.192 57.996 54.840 -0.060 0.000 0.755 8 L CB -0.565 41.454 42.059 -0.066 0.000 0.904 8 L HN 0.883 nan 8.230 nan 0.000 0.435 9 A N -0.981 121.801 122.820 -0.063 0.000 1.917 9 A HA -0.205 4.125 4.320 0.017 0.000 0.219 9 A C 2.284 179.851 177.584 -0.027 0.000 1.182 9 A CA 2.339 54.350 52.037 -0.043 0.000 0.633 9 A CB -1.172 17.841 19.000 0.022 0.000 0.819 9 A HN 0.314 nan 8.150 nan 0.000 0.448 10 V N -0.485 119.421 119.914 -0.013 0.000 2.379 10 V HA -0.202 3.928 4.120 0.017 0.000 0.245 10 V C 2.486 178.574 176.094 -0.011 0.000 1.044 10 V CA 2.217 64.517 62.300 0.002 0.000 1.036 10 V CB -0.538 31.287 31.823 0.003 0.000 0.664 10 V HN 0.782 nan 8.190 nan 0.000 0.453 11 E N 0.002 120.184 120.200 -0.030 0.000 2.106 11 E HA -0.182 4.178 4.350 0.017 0.000 0.192 11 E C 2.198 178.771 176.600 -0.044 0.000 0.984 11 E CA 1.066 57.448 56.400 -0.030 0.000 0.806 11 E CB -0.117 29.564 29.700 -0.031 0.000 0.750 11 E HN 0.542 nan 8.360 nan 0.000 0.458 12 L N 0.668 121.829 121.223 -0.103 0.000 2.046 12 L HA -0.187 4.164 4.340 0.017 0.000 0.208 12 L C 2.704 179.575 176.870 0.003 0.000 1.077 12 L CA 1.411 56.151 54.840 -0.165 0.000 0.747 12 L CB -0.328 41.378 42.059 -0.589 0.000 0.896 12 L HN 0.113 nan 8.230 nan 0.000 0.432 13 K N -0.235 120.194 120.400 0.047 0.000 2.057 13 K HA -0.197 4.134 4.320 0.017 0.000 0.206 13 K C 2.122 178.759 176.600 0.061 0.000 1.050 13 K CA 1.359 57.724 56.287 0.130 0.000 0.935 13 K CB 0.058 32.627 32.500 0.114 0.000 0.715 13 K HN 0.348 nan 8.250 nan 0.000 0.439 14 Q N -0.087 119.730 119.800 0.027 0.000 2.083 14 Q HA -0.092 4.258 4.340 0.017 0.000 0.198 14 Q C 2.110 178.110 176.000 -0.001 0.000 0.969 14 Q CA 1.685 57.493 55.803 0.009 0.000 0.838 14 Q CB 0.103 28.843 28.738 0.003 0.000 0.900 14 Q HN 0.403 nan 8.270 nan 0.000 0.436 15 S N 0.005 115.706 115.700 0.002 0.000 2.453 15 S HA -0.088 4.393 4.470 0.017 0.000 0.231 15 S C 1.887 176.477 174.600 -0.017 0.000 1.005 15 S CA 1.284 59.481 58.200 -0.005 0.000 0.949 15 S CB -0.322 62.878 63.200 0.000 0.000 0.774 15 S HN 0.438 nan 8.310 nan 0.000 0.510 16 T N -2.345 112.202 114.554 -0.010 0.000 3.054 16 T HA 0.631 4.991 4.350 0.017 0.000 0.255 16 T C 1.651 176.215 174.700 -0.226 0.000 1.035 16 T CA 0.236 62.259 62.100 -0.129 0.000 0.941 16 T CB 0.196 69.058 68.868 -0.009 0.000 1.026 16 T HN 0.399 nan 8.240 nan 0.000 0.533 17 A N 1.845 124.611 122.820 -0.092 0.000 1.908 17 A HA -0.141 4.190 4.320 0.017 0.000 0.218 17 A C 2.418 179.963 177.584 -0.065 0.000 1.181 17 A CA 1.684 53.688 52.037 -0.055 0.000 0.627 17 A CB -0.817 18.172 19.000 -0.017 0.000 0.818 17 A HN 0.564 nan 8.150 nan 0.000 0.445 18 Q N -0.901 118.850 119.800 -0.082 0.000 2.084 18 Q HA -0.123 4.227 4.340 0.017 0.000 0.202 18 Q C 2.276 178.202 176.000 -0.124 0.000 0.978 18 Q CA 1.394 57.155 55.803 -0.070 0.000 0.844 18 Q CB -0.296 28.407 28.738 -0.059 0.000 0.898 18 Q HN 0.657 nan 8.270 nan 0.000 0.426 19 A N 0.092 122.766 122.820 -0.242 0.000 1.930 19 A HA -0.221 4.110 4.320 0.017 0.000 0.217 19 A C 1.924 179.263 177.584 -0.409 0.000 1.175 19 A CA 1.463 53.298 52.037 -0.337 0.000 0.627 19 A CB -0.869 17.852 19.000 -0.465 0.000 0.815 19 A HN 0.539 nan 8.150 nan 0.000 0.443 20 H N -0.392 118.334 119.070 -0.574 0.000 2.387 20 H HA -0.103 4.464 4.556 0.017 0.000 0.299 20 H C 2.017 177.296 175.328 -0.081 0.000 1.090 20 H CA 1.814 57.691 56.048 -0.286 0.000 1.332 20 H CB -0.019 29.644 29.762 -0.165 0.000 1.386 20 H HN 0.685 nan 8.280 nan 0.000 0.516 21 E N 0.736 120.913 120.200 -0.038 0.000 2.072 21 E HA -0.126 4.235 4.350 0.017 0.000 0.191 21 E C 2.119 178.701 176.600 -0.030 0.000 0.985 21 E CA 0.579 56.966 56.400 -0.021 0.000 0.801 21 E CB 0.173 29.922 29.700 0.082 0.000 0.750 21 E HN 0.430 nan 8.360 nan 0.000 0.452 22 K N 0.016 120.428 120.400 0.019 0.000 2.147 22 K HA -0.118 4.213 4.320 0.017 0.000 0.205 22 K C 2.083 178.774 176.600 0.152 0.000 1.049 22 K CA 0.942 57.290 56.287 0.102 0.000 0.936 22 K CB -0.082 32.442 32.500 0.040 0.000 0.722 22 K HN 0.089 nan 8.250 nan 0.000 0.446 23 A N 1.667 124.539 122.820 0.088 0.000 1.930 23 A HA -0.153 4.177 4.320 0.017 0.000 0.217 23 A C 1.804 179.435 177.584 0.079 0.000 1.175 23 A CA 1.167 53.324 52.037 0.200 0.000 0.627 23 A CB -0.232 18.888 19.000 0.200 0.000 0.815 23 A HN 0.276 nan 8.150 nan 0.000 0.443 24 E N -0.841 119.241 120.200 -0.196 0.000 2.268 24 E HA -0.140 4.220 4.350 0.017 0.000 0.195 24 E C 0.585 177.005 176.600 -0.299 0.000 0.995 24 E CA 0.856 57.072 56.400 -0.306 0.000 0.836 24 E CB -0.106 29.285 29.700 -0.516 0.000 0.763 24 E HN 0.719 nan 8.360 nan 0.000 0.491 25 H N -0.489 118.622 119.070 0.069 0.000 2.592 25 H HA 0.129 4.696 4.556 0.018 0.000 0.279 25 H C 0.544 175.918 175.328 0.076 0.000 1.089 25 H CA -0.052 56.031 56.048 0.058 0.000 1.150 25 H CB 0.128 29.923 29.762 0.055 0.000 1.575 25 H HN -0.014 nan 8.280 nan 0.000 0.547 26 S N 0.464 116.273 115.700 0.181 0.000 2.560 26 S HA -0.030 4.451 4.470 0.017 0.000 0.284 26 S C 1.404 176.048 174.600 0.073 0.000 1.327 26 S CA 0.099 58.391 58.200 0.153 0.000 1.055 26 S CB 1.343 64.654 63.200 0.184 0.000 0.868 26 S HN 0.189 nan 8.310 nan 0.000 0.506 27 T N 2.804 117.407 114.554 0.081 0.000 2.665 27 T HA -0.137 4.224 4.350 0.017 0.000 0.268 27 T C 1.161 175.872 174.700 0.019 0.000 1.035 27 T CA 2.021 64.153 62.100 0.053 0.000 1.151 27 T CB -0.654 68.253 68.868 0.065 0.000 0.862 27 T HN 0.700 nan 8.240 nan 0.000 0.438 28 F N 0.957 120.846 119.950 -0.102 0.000 2.084 28 F HA -0.040 4.497 4.527 0.017 0.000 0.296 28 F C 2.309 177.969 175.800 -0.234 0.000 1.111 28 F CA 1.269 59.184 58.000 -0.141 0.000 1.224 28 F CB -0.273 38.649 39.000 -0.130 0.000 0.991 28 F HN -0.000 nan 8.300 nan 0.000 0.471 29 M N -0.141 119.300 119.600 -0.264 0.000 2.200 29 M HA -0.095 4.396 4.480 0.017 0.000 0.265 29 M C 2.509 178.664 176.300 -0.242 0.000 1.066 29 M CA 1.683 56.725 55.300 -0.430 0.000 1.127 29 M CB -0.826 31.286 32.600 -0.813 0.000 1.379 29 M HN 0.234 nan 8.290 nan 0.000 0.420 30 S N -0.056 115.559 115.700 -0.143 0.000 2.356 30 S HA -0.172 4.309 4.470 0.017 0.000 0.223 30 S C 1.655 176.194 174.600 -0.102 0.000 1.032 30 S CA 1.862 60.022 58.200 -0.065 0.000 1.005 30 S CB -0.464 62.743 63.200 0.013 0.000 0.867 30 S HN 0.515 nan 8.310 nan 0.000 0.449 31 D N 0.940 121.255 120.400 -0.143 0.000 2.123 31 D HA -0.081 4.569 4.640 0.017 0.000 0.196 31 D C 1.902 178.092 176.300 -0.183 0.000 0.992 31 D CA 0.922 54.828 54.000 -0.158 0.000 0.833 31 D CB -0.555 40.144 40.800 -0.168 0.000 0.954 31 D HN 0.355 nan 8.370 nan 0.000 0.455 32 L N 0.419 121.468 121.223 -0.291 0.000 1.994 32 L HA -0.103 4.247 4.340 0.017 0.000 0.208 32 L C 2.159 179.027 176.870 -0.004 0.000 1.071 32 L CA 1.466 56.190 54.840 -0.193 0.000 0.745 32 L CB -0.439 41.391 42.059 -0.381 0.000 0.892 32 L HN 0.033 nan 8.230 nan 0.000 0.431 33 L N -0.854 120.336 121.223 -0.055 0.000 2.291 33 L HA -0.142 4.209 4.340 0.017 0.000 0.214 33 L C 2.033 178.898 176.870 -0.009 0.000 1.120 33 L CA 0.945 55.786 54.840 0.002 0.000 0.799 33 L CB -0.352 41.705 42.059 -0.004 0.000 0.925 33 L HN 0.279 nan 8.230 nan 0.000 0.446 34 K N -0.117 120.206 120.400 -0.128 0.000 2.444 34 K HA 0.143 4.474 4.320 0.017 0.000 0.193 34 K C 1.066 177.271 176.600 -0.659 0.000 1.024 34 K CA 0.545 56.690 56.287 -0.237 0.000 1.077 34 K CB 0.344 32.767 32.500 -0.129 0.000 0.833 34 K HN 0.338 nan 8.250 nan 0.000 0.517 35 G N 2.134 110.472 108.800 -0.770 0.000 2.137 35 G HA2 -0.302 3.669 3.960 0.017 0.000 0.237 35 G HA3 -0.302 3.669 3.960 0.017 0.000 0.237 35 G C 0.537 175.314 174.900 -0.205 0.000 1.002 35 G CA 0.049 44.611 45.100 -0.896 0.000 0.702 35 G HN 0.357 nan 8.290 nan 0.000 0.515 36 R N -0.907 119.536 120.500 -0.094 0.000 2.317 36 R HA 0.472 4.822 4.340 0.017 0.000 0.208 36 R C 1.739 178.029 176.300 -0.017 0.000 0.914 36 R CA 0.327 56.400 56.100 -0.044 0.000 1.060 36 R CB 0.144 30.397 30.300 -0.078 0.000 1.015 36 R HN 0.500 nan 8.270 nan 0.000 0.498 37 L N -1.859 119.370 121.223 0.010 0.000 2.644 37 L HA 0.627 4.978 4.340 0.017 0.000 0.213 37 L C 0.733 177.392 176.870 -0.352 0.000 1.622 37 L CA -0.539 54.207 54.840 -0.157 0.000 2.969 37 L CB 0.270 42.172 42.059 -0.261 0.000 2.760 37 L HN 0.128 nan 8.230 nan 0.000 0.871 38 G N -1.698 106.584 108.800 -0.865 0.000 2.328 38 G HA2 0.305 4.276 3.960 0.017 0.000 0.295 38 G HA3 0.305 4.276 3.960 0.017 0.000 0.295 38 G C -0.124 174.307 174.900 -0.781 0.000 1.413 38 G CA -0.227 44.260 45.100 -1.023 0.000 0.817 38 G HN 0.033 nan 8.290 nan 0.000 0.546 39 V N 0.914 120.550 119.914 -0.464 0.000 2.380 39 V HA -0.166 3.964 4.120 0.017 0.000 0.251 39 V C 3.335 179.416 176.094 -0.022 0.000 1.063 39 V CA 3.361 65.585 62.300 -0.127 0.000 1.055 39 V CB -1.282 30.534 31.823 -0.012 0.000 0.657 39 V HN 1.220 nan 8.190 nan 0.000 0.455 40 A N 0.133 122.913 122.820 -0.067 0.000 1.892 40 A HA -0.302 4.028 4.320 0.017 0.000 0.218 40 A C 2.154 179.737 177.584 -0.002 0.000 1.188 40 A CA 2.350 54.368 52.037 -0.032 0.000 0.631 40 A CB -0.563 18.416 19.000 -0.035 0.000 0.822 40 A HN 0.572 nan 8.150 nan 0.000 0.447 41 E N -1.268 118.931 120.200 -0.001 0.000 2.106 41 E HA -0.083 4.278 4.350 0.017 0.000 0.192 41 E C 1.633 178.361 176.600 0.214 0.000 0.984 41 E CA 1.116 57.592 56.400 0.127 0.000 0.806 41 E CB -0.394 29.332 29.700 0.044 0.000 0.750 41 E HN 0.669 nan 8.360 nan 0.000 0.458 42 F N 1.325 121.265 119.950 -0.017 0.000 2.134 42 F HA -0.209 4.327 4.527 0.016 0.000 0.299 42 F C 1.974 177.783 175.800 0.015 0.000 1.097 42 F CA 1.612 59.633 58.000 0.034 0.000 1.264 42 F CB -0.609 38.393 39.000 0.003 0.000 1.001 42 F HN -0.073 nan 8.300 nan 0.000 0.479 43 T N 1.236 115.676 114.554 -0.191 0.000 2.746 43 T HA -0.143 4.217 4.350 0.017 0.000 0.267 43 T C 2.073 176.605 174.700 -0.280 0.000 1.039 43 T CA 1.239 63.148 62.100 -0.319 0.000 1.142 43 T CB -0.180 68.593 68.868 -0.158 0.000 0.866 43 T HN 0.134 nan 8.240 nan 0.000 0.444 44 R N 0.865 121.288 120.500 -0.127 0.000 2.081 44 R HA 0.018 4.368 4.340 0.017 0.000 0.235 44 R C 2.409 178.643 176.300 -0.111 0.000 1.131 44 R CA 0.831 56.879 56.100 -0.087 0.000 0.960 44 R CB -1.368 28.925 30.300 -0.011 0.000 0.856 44 R HN 0.354 nan 8.270 nan 0.000 0.436 45 L N 1.820 123.000 121.223 -0.071 0.000 1.971 45 L HA -0.220 4.131 4.340 0.017 0.000 0.215 45 L C 2.141 178.881 176.870 -0.217 0.000 1.072 45 L CA 1.931 56.745 54.840 -0.045 0.000 0.758 45 L CB -0.646 41.507 42.059 0.157 0.000 0.889 45 L HN 0.072 nan 8.230 nan 0.000 0.433 46 Q N 0.017 119.541 119.800 -0.460 0.000 2.124 46 Q HA -0.225 4.126 4.340 0.017 0.000 0.202 46 Q C 2.152 177.898 176.000 -0.423 0.000 0.977 46 Q CA 1.998 57.456 55.803 -0.575 0.000 0.850 46 Q CB -0.397 27.855 28.738 -0.809 0.000 0.901 46 Q HN 0.715 nan 8.270 nan 0.000 0.429 47 E N 0.332 120.326 120.200 -0.343 0.000 2.051 47 E HA -0.185 4.175 4.350 0.017 0.000 0.192 47 E C 2.120 178.694 176.600 -0.043 0.000 0.991 47 E CA 0.875 57.150 56.400 -0.208 0.000 0.799 47 E CB 0.066 29.677 29.700 -0.148 0.000 0.748 47 E HN 0.266 nan 8.360 nan 0.000 0.449 48 Q N 0.108 119.866 119.800 -0.071 0.000 2.079 48 Q HA -0.088 4.263 4.340 0.017 0.000 0.200 48 Q C 2.216 178.051 176.000 -0.275 0.000 0.974 48 Q CA 1.355 57.149 55.803 -0.016 0.000 0.840 48 Q CB -0.431 28.350 28.738 0.073 0.000 0.898 48 Q HN 0.273 nan 8.270 nan 0.000 0.430 49 A N 0.012 122.539 122.820 -0.488 0.000 1.908 49 A HA -0.195 4.136 4.320 0.017 0.000 0.218 49 A C 1.902 179.097 177.584 -0.647 0.000 1.181 49 A CA 1.414 52.818 52.037 -1.055 0.000 0.627 49 A CB -1.109 17.542 19.000 -0.582 0.000 0.818 49 A HN 0.555 nan 8.150 nan 0.000 0.445 50 W N 0.694 121.720 121.300 -0.456 0.000 2.358 50 W HA -0.160 4.509 4.660 0.016 0.000 0.303 50 W C 1.704 178.134 176.519 -0.149 0.000 1.208 50 W CA 1.877 59.075 57.345 -0.246 0.000 1.274 50 W CB -0.315 29.023 29.460 -0.204 0.000 1.138 50 W HN 0.265 nan 8.180 nan 0.000 0.515 51 L N 0.069 121.195 121.223 -0.161 0.000 2.017 51 L HA -0.221 4.130 4.340 0.017 0.000 0.208 51 L C 2.617 179.294 176.870 -0.321 0.000 1.073 51 L CA 2.070 56.744 54.840 -0.277 0.000 0.745 51 L CB -1.367 40.683 42.059 -0.015 0.000 0.894 51 L HN 0.169 nan 8.230 nan 0.000 0.432 52 F N -2.781 117.020 119.950 -0.249 0.000 2.416 52 F HA -0.043 4.494 4.527 0.017 0.000 0.296 52 F C 2.150 177.655 175.800 -0.492 0.000 1.099 52 F CA 0.264 57.989 58.000 -0.457 0.000 1.427 52 F CB -1.246 37.373 39.000 -0.634 0.000 1.079 52 F HN -0.117 nan 8.300 nan 0.000 0.536 53 Y N 1.593 121.676 120.300 -0.362 0.000 2.242 53 Y HA -0.141 4.420 4.550 0.018 0.000 0.291 53 Y C 2.660 178.424 175.900 -0.225 0.000 1.137 53 Y CA 2.032 60.014 58.100 -0.198 0.000 1.181 53 Y CB -0.933 37.441 38.460 -0.143 0.000 0.989 53 Y HN 0.108 nan 8.280 nan 0.000 0.527 54 T N -0.358 114.028 114.554 -0.281 0.000 2.746 54 T HA -0.242 4.119 4.350 0.017 0.000 0.267 54 T C 2.173 176.736 174.700 -0.229 0.000 1.039 54 T CA 1.404 63.296 62.100 -0.346 0.000 1.142 54 T CB -0.550 67.891 68.868 -0.712 0.000 0.866 54 T HN 0.446 nan 8.240 nan 0.000 0.444 55 A N 1.086 123.751 122.820 -0.258 0.000 1.897 55 A HA 0.051 4.381 4.320 0.017 0.000 0.215 55 A C 2.224 179.690 177.584 -0.196 0.000 1.181 55 A CA 1.141 53.043 52.037 -0.226 0.000 0.620 55 A CB -0.796 18.043 19.000 -0.269 0.000 0.821 55 A HN 0.412 nan 8.150 nan 0.000 0.443 56 L N 0.361 121.450 121.223 -0.223 0.000 2.042 56 L HA -0.190 4.160 4.340 0.017 0.000 0.210 56 L C 2.065 178.943 176.870 0.014 0.000 1.076 56 L CA 2.561 57.311 54.840 -0.150 0.000 0.749 56 L CB -0.624 41.305 42.059 -0.217 0.000 0.893 56 L HN 0.533 nan 8.230 nan 0.000 0.432 57 E N -1.221 119.012 120.200 0.055 0.000 2.208 57 E HA -0.204 4.157 4.350 0.017 0.000 0.193 57 E C 2.120 178.756 176.600 0.060 0.000 0.988 57 E CA 0.880 57.352 56.400 0.120 0.000 0.828 57 E CB -0.085 29.708 29.700 0.155 0.000 0.763 57 E HN 0.667 nan 8.360 nan 0.000 0.478 58 Q N 0.337 120.138 119.800 0.002 0.000 2.079 58 Q HA -0.114 4.236 4.340 0.017 0.000 0.200 58 Q C 2.232 178.235 176.000 0.004 0.000 0.974 58 Q CA 1.327 57.126 55.803 -0.008 0.000 0.840 58 Q CB -0.103 28.608 28.738 -0.044 0.000 0.898 58 Q HN 0.233 nan 8.270 nan 0.000 0.430 59 A N 0.309 123.126 122.820 -0.005 0.000 1.898 59 A HA -0.110 4.220 4.320 0.017 0.000 0.216 59 A C 2.334 179.954 177.584 0.060 0.000 1.181 59 A CA 1.071 53.111 52.037 0.005 0.000 0.620 59 A CB -0.641 18.340 19.000 -0.030 0.000 0.819 59 A HN 0.193 nan 8.150 nan 0.000 0.442 60 V N 0.894 120.874 119.914 0.110 0.000 2.252 60 V HA -0.301 3.829 4.120 0.017 0.000 0.249 60 V C 2.230 178.387 176.094 0.105 0.000 1.056 60 V CA 2.450 64.845 62.300 0.158 0.000 1.022 60 V CB -0.904 31.069 31.823 0.249 0.000 0.641 60 V HN 0.499 nan 8.190 nan 0.000 0.445 61 D N 0.286 120.735 120.400 0.081 0.000 2.123 61 D HA -0.151 4.500 4.640 0.017 0.000 0.196 61 D C 2.212 178.540 176.300 0.048 0.000 0.992 61 D CA 1.743 55.779 54.000 0.059 0.000 0.833 61 D CB -0.430 40.397 40.800 0.044 0.000 0.954 61 D HN 0.456 nan 8.370 nan 0.000 0.455 62 A N 0.411 123.255 122.820 0.040 0.000 1.902 62 A HA -0.133 4.197 4.320 0.017 0.000 0.217 62 A C 2.524 180.134 177.584 0.043 0.000 1.181 62 A CA 1.319 53.375 52.037 0.031 0.000 0.623 62 A CB -0.675 18.334 19.000 0.016 0.000 0.818 62 A HN 0.164 nan 8.150 nan 0.000 0.443 63 V N -0.115 119.836 119.914 0.061 0.000 2.453 63 V HA -0.176 3.954 4.120 0.017 0.000 0.247 63 V C 2.611 178.772 176.094 0.111 0.000 1.048 63 V CA 1.959 64.310 62.300 0.086 0.000 1.049 63 V CB -0.773 31.116 31.823 0.110 0.000 0.672 63 V HN 0.656 nan 8.190 nan 0.000 0.457 64 R N 0.633 121.187 120.500 0.089 0.000 2.091 64 R HA -0.186 4.164 4.340 0.017 0.000 0.238 64 R C 2.274 178.608 176.300 0.056 0.000 1.136 64 R CA 1.795 57.935 56.100 0.067 0.000 0.959 64 R CB -0.464 29.866 30.300 0.050 0.000 0.856 64 R HN 0.466 nan 8.270 nan 0.000 0.437 65 A N 0.570 123.419 122.820 0.049 0.000 1.978 65 A HA -0.182 4.149 4.320 0.017 0.000 0.220 65 A C 2.115 179.724 177.584 0.042 0.000 1.170 65 A CA 1.937 53.997 52.037 0.038 0.000 0.636 65 A CB -0.616 18.403 19.000 0.031 0.000 0.810 65 A HN 0.633 nan 8.150 nan 0.000 0.448 66 S N -1.688 114.045 115.700 0.055 0.000 2.481 66 S HA 0.299 4.779 4.470 0.017 0.000 0.231 66 S C 1.460 176.109 174.600 0.081 0.000 0.996 66 S CA 1.277 59.513 58.200 0.059 0.000 0.942 66 S CB -0.455 62.778 63.200 0.055 0.000 0.768 66 S HN 2.006 nan 8.310 nan 0.000 0.520 67 G N 0.140 108.992 108.800 0.088 0.000 2.131 67 G HA2 -0.227 3.743 3.960 0.017 0.000 0.223 67 G HA3 -0.227 3.743 3.960 0.017 0.000 0.223 67 G C -0.262 174.705 174.900 0.111 0.000 0.990 67 G CA 0.004 45.148 45.100 0.075 0.000 0.671 67 G HN 0.596 nan 8.290 nan 0.000 0.521 68 F N 1.275 121.218 119.950 -0.012 0.000 2.408 68 F HA 0.578 5.116 4.527 0.019 0.000 0.344 68 F C 1.032 176.812 175.800 -0.034 0.000 1.112 68 F CA 0.180 58.170 58.000 -0.017 0.000 1.096 68 F CB 1.418 40.416 39.000 -0.005 0.000 1.129 68 F HN 1.350 nan 8.300 nan 0.000 0.486 69 A N 3.875 126.320 122.820 -0.625 0.000 2.783 69 A HA -0.292 4.038 4.320 0.017 0.000 0.292 69 A C 1.496 178.944 177.584 -0.226 0.000 1.495 69 A CA 1.434 53.190 52.037 -0.467 0.000 0.787 69 A CB -2.392 16.369 19.000 -0.398 0.000 1.017 69 A HN 0.929 nan 8.150 nan 0.000 0.516 70 E N 0.210 120.316 120.200 -0.157 0.000 2.077 70 E HA -0.201 4.160 4.350 0.017 0.000 0.193 70 E C 2.350 178.893 176.600 -0.094 0.000 0.989 70 E CA 1.531 57.878 56.400 -0.088 0.000 0.800 70 E CB -0.203 29.464 29.700 -0.054 0.000 0.746 70 E HN 1.213 nan 8.360 nan 0.000 0.452 71 S N 0.934 116.562 115.700 -0.120 0.000 2.423 71 S HA -0.136 4.345 4.470 0.017 0.000 0.231 71 S C 2.033 176.557 174.600 -0.126 0.000 1.014 71 S CA 0.639 58.774 58.200 -0.107 0.000 0.965 71 S CB -0.203 62.926 63.200 -0.119 0.000 0.785 71 S HN 0.166 nan 8.310 nan 0.000 0.495 72 L N 0.895 122.003 121.223 -0.192 0.000 2.109 72 L HA 0.328 4.679 4.340 0.017 0.000 0.207 72 L C 1.216 177.987 176.870 -0.165 0.000 1.086 72 L CA 1.217 55.910 54.840 -0.246 0.000 0.760 72 L CB -0.316 41.516 42.059 -0.378 0.000 0.910 72 L HN 0.338 nan 8.230 nan 0.000 0.437 73 L N 1.080 122.200 121.223 -0.171 0.000 2.821 73 L HA 0.081 4.431 4.340 0.017 0.000 0.239 73 L C -0.182 176.711 176.870 0.039 0.000 1.391 73 L CA -0.365 54.413 54.840 -0.104 0.000 1.231 73 L CB -1.111 40.900 42.059 -0.079 0.000 1.598 73 L HN 0.152 nan 8.230 nan 0.000 0.428 74 D N 2.605 123.062 120.400 0.094 0.000 2.382 74 D HA 0.034 4.685 4.640 0.017 0.000 0.259 74 D C -1.110 175.228 176.300 0.062 0.000 1.224 74 D CA -1.827 52.232 54.000 0.098 0.000 0.894 74 D CB 1.351 42.268 40.800 0.195 0.000 1.127 74 D HN 0.080 nan 8.370 nan 0.000 0.487 75 P HA -0.113 nan 4.420 nan 0.000 0.225 75 P C 0.901 178.215 177.300 0.023 0.000 1.148 75 P CA 0.655 63.776 63.100 0.035 0.000 0.779 75 P CB 0.109 31.831 31.700 0.038 0.000 0.780 76 A N -0.025 122.809 122.820 0.024 0.000 2.070 76 A HA -0.095 4.235 4.320 0.017 0.000 0.220 76 A C 2.218 179.813 177.584 0.017 0.000 1.159 76 A CA 0.933 52.978 52.037 0.012 0.000 0.656 76 A CB -1.439 17.560 19.000 -0.002 0.000 0.800 76 A HN 0.174 nan 8.150 nan 0.000 0.453 77 L N -0.291 120.912 121.223 -0.033 0.000 2.291 77 L HA -0.079 4.271 4.340 0.017 0.000 0.214 77 L C 0.428 177.303 176.870 0.007 0.000 1.120 77 L CA -0.027 54.777 54.840 -0.060 0.000 0.799 77 L CB -0.724 41.044 42.059 -0.484 0.000 0.925 77 L HN 0.399 nan 8.230 nan 0.000 0.446 78 N N 0.683 119.385 118.700 0.004 0.000 2.292 78 N HA -0.093 4.657 4.740 0.017 0.000 0.258 78 N C 0.725 176.277 175.510 0.072 0.000 1.261 78 N CA -0.098 53.010 53.050 0.095 0.000 0.845 78 N CB 0.506 39.037 38.487 0.074 0.000 1.064 78 N HN 0.139 nan 8.380 nan 0.000 0.471 79 R N 1.824 122.389 120.500 0.107 0.000 2.394 79 R HA 0.132 4.482 4.340 0.017 0.000 0.220 79 R C 1.419 177.740 176.300 0.034 0.000 0.887 79 R CA 0.106 56.166 56.100 -0.067 0.000 1.034 79 R CB -0.297 29.785 30.300 -0.364 0.000 1.179 79 R HN 0.593 nan 8.270 nan 0.000 0.561 80 A N 1.319 124.207 122.820 0.113 0.000 1.898 80 A HA -0.157 4.173 4.320 0.017 0.000 0.216 80 A C 2.064 179.819 177.584 0.285 0.000 1.181 80 A CA 1.555 53.697 52.037 0.176 0.000 0.620 80 A CB -0.240 18.807 19.000 0.078 0.000 0.819 80 A HN 0.343 nan 8.150 nan 0.000 0.442 81 E N -0.213 120.101 120.200 0.191 0.000 2.072 81 E HA -0.115 4.245 4.350 0.017 0.000 0.191 81 E C 1.801 178.478 176.600 0.128 0.000 0.985 81 E CA 1.309 57.817 56.400 0.180 0.000 0.801 81 E CB -0.121 29.651 29.700 0.120 0.000 0.750 81 E HN 0.268 nan 8.360 nan 0.000 0.452 82 V N 1.457 121.415 119.914 0.074 0.000 2.343 82 V HA -0.265 3.866 4.120 0.017 0.000 0.247 82 V C 2.464 178.579 176.094 0.034 0.000 1.051 82 V CA 1.485 63.803 62.300 0.030 0.000 1.036 82 V CB -0.425 31.373 31.823 -0.041 0.000 0.654 82 V HN 0.411 nan 8.190 nan 0.000 0.451 83 L N -0.232 121.032 121.223 0.068 0.000 2.046 83 L HA -0.181 4.169 4.340 0.017 0.000 0.208 83 L C 2.649 179.454 176.870 -0.108 0.000 1.077 83 L CA 1.734 56.566 54.840 -0.014 0.000 0.747 83 L CB -0.592 41.490 42.059 0.038 0.000 0.896 83 L HN 0.399 nan 8.230 nan 0.000 0.432 84 A N -0.274 122.568 122.820 0.037 0.000 1.933 84 A HA -0.199 4.131 4.320 0.017 0.000 0.218 84 A C 2.196 179.805 177.584 0.042 0.000 1.175 84 A CA 1.201 53.239 52.037 0.000 0.000 0.628 84 A CB -0.366 18.773 19.000 0.232 0.000 0.814 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 R N 0.291 120.814 120.500 0.040 0.000 2.092 85 R HA -0.087 4.264 4.340 0.017 0.000 0.231 85 R C 1.399 177.683 176.300 -0.026 0.000 1.119 85 R CA 1.356 57.473 56.100 0.028 0.000 0.970 85 R CB -1.052 29.267 30.300 0.031 0.000 0.864 85 R HN 0.500 nan 8.270 nan 0.000 0.440 86 D N 1.123 121.482 120.400 -0.068 0.000 2.116 86 D HA -0.136 4.514 4.640 0.017 0.000 0.193 86 D C 2.134 178.315 176.300 -0.199 0.000 0.998 86 D CA 1.009 54.951 54.000 -0.096 0.000 0.836 86 D CB -0.255 40.483 40.800 -0.103 0.000 0.951 86 D HN 0.147 nan 8.370 nan 0.000 0.449 87 L N 0.717 121.701 121.223 -0.399 0.000 2.093 87 L HA -0.162 4.188 4.340 0.017 0.000 0.208 87 L C 1.974 178.566 176.870 -0.464 0.000 1.085 87 L CA 0.907 55.308 54.840 -0.732 0.000 0.755 87 L CB -0.306 40.746 42.059 -1.677 0.000 0.904 87 L HN -0.072 nan 8.230 nan 0.000 0.435 88 D N 0.247 120.608 120.400 -0.066 0.000 2.149 88 D HA -0.201 4.450 4.640 0.017 0.000 0.194 88 D C 2.186 178.505 176.300 0.032 0.000 1.001 88 D CA 1.218 55.308 54.000 0.149 0.000 0.849 88 D CB -0.085 40.806 40.800 0.151 0.000 0.939 88 D HN 0.211 nan 8.370 nan 0.000 0.449 89 K N 0.220 120.610 120.400 -0.016 0.000 2.031 89 K HA 0.000 4.331 4.320 0.017 0.000 0.205 89 K C 2.489 179.077 176.600 -0.020 0.000 1.049 89 K CA 0.331 56.613 56.287 -0.008 0.000 0.939 89 K CB -0.519 31.981 32.500 0.000 0.000 0.717 89 K HN 0.252 nan 8.250 nan 0.000 0.438 90 L N 1.365 122.550 121.223 -0.063 0.000 2.093 90 L HA -0.136 4.215 4.340 0.017 0.000 0.208 90 L C 1.743 178.579 176.870 -0.056 0.000 1.085 90 L CA 0.978 55.785 54.840 -0.054 0.000 0.755 90 L CB -0.315 41.684 42.059 -0.100 0.000 0.904 90 L HN 0.165 nan 8.230 nan 0.000 0.435 91 N N -0.432 118.222 118.700 -0.076 0.000 2.353 91 N HA 0.037 4.787 4.740 0.017 0.000 0.185 91 N C 1.441 176.970 175.510 0.032 0.000 1.098 91 N CA 0.995 54.034 53.050 -0.018 0.000 0.872 91 N CB 0.993 39.486 38.487 0.011 0.000 0.970 91 N HN 0.401 nan 8.380 nan 0.000 0.467 92 G N 0.654 109.472 108.800 0.030 0.000 2.205 92 G HA2 -0.286 3.684 3.960 0.017 0.000 0.261 92 G HA3 -0.286 3.684 3.960 0.017 0.000 0.261 92 G C 0.169 175.097 174.900 0.046 0.000 0.980 92 G CA 0.813 45.932 45.100 0.032 0.000 0.632 92 G HN 0.708 nan 8.290 nan 0.000 0.533 93 S N -2.300 113.450 115.700 0.084 0.000 2.669 93 S HA 0.646 5.127 4.470 0.017 0.000 0.266 93 S C 0.628 175.303 174.600 0.125 0.000 1.149 93 S CA 0.724 58.964 58.200 0.068 0.000 0.842 93 S CB 0.719 63.934 63.200 0.025 0.000 1.160 93 S HN 1.607 nan 8.310 nan 0.000 0.487 94 S N -0.822 114.870 115.700 -0.014 0.000 2.597 94 S HA 0.264 4.744 4.470 0.017 0.000 0.224 94 S C 0.723 175.028 174.600 -0.492 0.000 0.955 94 S CA 0.097 58.170 58.200 -0.211 0.000 0.933 94 S CB -0.543 62.538 63.200 -0.198 0.000 0.788 94 S HN 0.674 nan 8.310 nan 0.000 0.488 95 E N 1.379 121.432 120.200 -0.245 0.000 2.338 95 E HA -0.072 4.289 4.350 0.017 0.000 0.197 95 E C 1.564 178.004 176.600 -0.267 0.000 1.007 95 E CA 1.154 57.417 56.400 -0.229 0.000 0.849 95 E CB -0.188 29.462 29.700 -0.082 0.000 0.774 95 E HN 0.931 nan 8.360 nan 0.000 0.506 96 W N 1.087 122.304 121.300 -0.138 0.000 2.392 96 W HA -0.087 4.583 4.660 0.016 0.000 0.279 96 W C 1.220 177.627 176.519 -0.186 0.000 1.225 96 W CA 0.276 57.528 57.345 -0.155 0.000 1.233 96 W CB -0.644 28.701 29.460 -0.190 0.000 1.122 96 W HN -0.026 nan 8.180 nan 0.000 0.561 97 R N 1.345 121.157 120.500 -1.146 0.000 2.096 97 R HA -0.139 4.211 4.340 0.017 0.000 0.235 97 R C 2.586 178.664 176.300 -0.371 0.000 1.127 97 R CA 2.319 57.770 56.100 -1.082 0.000 0.968 97 R CB -0.611 28.957 30.300 -1.220 0.000 0.861 97 R HN 0.257 nan 8.270 nan 0.000 0.440 98 S N -0.067 115.457 115.700 -0.294 0.000 2.503 98 S HA 0.069 4.550 4.470 0.017 0.000 0.217 98 S C 1.724 176.288 174.600 -0.060 0.000 0.999 98 S CA -0.126 57.992 58.200 -0.136 0.000 0.914 98 S CB 0.233 63.352 63.200 -0.135 0.000 0.782 98 S HN 0.227 nan 8.310 nan 0.000 0.520 99 R N 1.023 121.497 120.500 -0.044 0.000 2.189 99 R HA 0.374 4.725 4.340 0.017 0.000 0.203 99 R C 1.043 177.374 176.300 0.052 0.000 1.012 99 R CA 0.464 56.570 56.100 0.010 0.000 1.015 99 R CB -0.339 29.973 30.300 0.020 0.000 0.938 99 R HN 0.589 nan 8.270 nan 0.000 0.472 100 I N 0.402 121.030 120.570 0.096 0.000 2.882 100 I HA 0.197 4.377 4.170 0.017 0.000 0.286 100 I C 0.036 176.217 176.117 0.107 0.000 1.139 100 I CA -0.352 61.022 61.300 0.123 0.000 1.379 100 I CB 1.075 39.191 38.000 0.194 0.000 1.410 100 I HN -0.122 nan 8.210 nan 0.000 0.594 101 T N 1.935 116.543 114.554 0.089 0.000 2.876 101 T HA 0.733 5.093 4.350 0.017 0.000 0.289 101 T C -0.233 174.513 174.700 0.078 0.000 1.014 101 T CA -0.725 61.420 62.100 0.075 0.000 0.986 101 T CB 1.526 70.424 68.868 0.050 0.000 1.021 101 T HN 1.005 nan 8.240 nan 0.000 0.458 102 A N 3.002 125.867 122.820 0.076 0.000 2.477 102 A HA 0.558 4.888 4.320 0.017 0.000 0.246 102 A C 0.986 178.605 177.584 0.058 0.000 1.078 102 A CA -0.238 51.843 52.037 0.072 0.000 0.770 102 A CB -0.488 18.549 19.000 0.062 0.000 1.011 102 A HN 1.492 nan 8.150 nan 0.000 0.494 103 S N 2.664 118.400 115.700 0.060 0.000 2.600 103 S HA 0.300 4.780 4.470 0.017 0.000 0.265 103 S C -1.864 172.767 174.600 0.052 0.000 1.325 103 S CA -0.585 57.643 58.200 0.047 0.000 1.002 103 S CB 0.300 63.523 63.200 0.038 0.000 0.921 103 S HN 0.459 nan 8.310 nan 0.000 0.554 104 P HA -0.023 nan 4.420 nan 0.000 0.215 104 P C 1.589 178.930 177.300 0.068 0.000 1.153 104 P CA 1.847 64.977 63.100 0.050 0.000 0.853 104 P CB -0.277 31.448 31.700 0.042 0.000 0.788 105 A N -0.597 122.264 122.820 0.069 0.000 1.933 105 A HA -0.160 4.170 4.320 0.017 0.000 0.218 105 A C 2.322 179.978 177.584 0.119 0.000 1.175 105 A CA 1.821 53.915 52.037 0.094 0.000 0.628 105 A CB -1.722 17.313 19.000 0.057 0.000 0.814 105 A HN 0.040 nan 8.150 nan 0.000 0.444 106 V N 0.145 120.128 119.914 0.114 0.000 2.358 106 V HA -0.257 3.873 4.120 0.017 0.000 0.246 106 V C 2.401 178.542 176.094 0.079 0.000 1.047 106 V CA 1.887 64.274 62.300 0.145 0.000 1.035 106 V CB -0.702 31.226 31.823 0.175 0.000 0.658 106 V HN 0.574 nan 8.190 nan 0.000 0.452 107 I N 0.365 120.971 120.570 0.060 0.000 2.151 107 I HA -0.303 3.878 4.170 0.017 0.000 0.243 107 I C 2.309 178.441 176.117 0.025 0.000 1.080 107 I CA 1.885 63.205 61.300 0.032 0.000 1.339 107 I CB -0.495 37.528 38.000 0.038 0.000 1.039 107 I HN 0.344 nan 8.210 nan 0.000 0.409 108 D N -0.264 120.179 120.400 0.071 0.000 2.117 108 D HA -0.214 4.436 4.640 0.017 0.000 0.198 108 D C 1.972 178.245 176.300 -0.045 0.000 0.982 108 D CA 1.211 55.279 54.000 0.113 0.000 0.828 108 D CB -0.393 40.564 40.800 0.262 0.000 0.967 108 D HN 0.302 nan 8.370 nan 0.000 0.464 109 Y N 1.798 121.873 120.300 -0.376 0.000 2.145 109 Y HA -0.157 4.403 4.550 0.017 0.000 0.286 109 Y C 2.284 177.839 175.900 -0.574 0.000 1.145 109 Y CA 0.487 58.045 58.100 -0.903 0.000 1.148 109 Y CB -0.653 37.407 38.460 -0.667 0.000 0.981 109 Y HN -0.211 nan 8.280 nan 0.000 0.507 110 V N 1.097 120.862 119.914 -0.249 0.000 2.332 110 V HA -0.338 3.793 4.120 0.017 0.000 0.248 110 V C 2.188 178.160 176.094 -0.204 0.000 1.055 110 V CA 2.092 64.236 62.300 -0.260 0.000 1.038 110 V CB -0.719 31.011 31.823 -0.155 0.000 0.651 110 V HN 0.401 nan 8.190 nan 0.000 0.450 111 N N 0.252 118.871 118.700 -0.136 0.000 2.149 111 N HA -0.199 4.552 4.740 0.017 0.000 0.188 111 N C 1.954 177.402 175.510 -0.104 0.000 1.019 111 N CA 1.527 54.525 53.050 -0.086 0.000 0.857 111 N CB -0.477 37.994 38.487 -0.026 0.000 0.997 111 N HN 0.397 nan 8.380 nan 0.000 0.426 112 R N 1.066 121.467 120.500 -0.164 0.000 2.090 112 R HA 0.119 4.470 4.340 0.017 0.000 0.228 112 R C 2.019 178.196 176.300 -0.205 0.000 1.110 112 R CA 0.908 56.925 56.100 -0.138 0.000 0.973 112 R CB -0.618 29.561 30.300 -0.201 0.000 0.869 112 R HN 0.208 nan 8.270 nan 0.000 0.440 113 L N 0.104 121.137 121.223 -0.317 0.000 2.093 113 L HA -0.056 4.295 4.340 0.017 0.000 0.208 113 L C 2.237 178.991 176.870 -0.193 0.000 1.085 113 L CA 1.544 56.189 54.840 -0.325 0.000 0.755 113 L CB -0.410 41.394 42.059 -0.425 0.000 0.904 113 L HN 0.286 nan 8.230 nan 0.000 0.435 114 E N -0.092 120.013 120.200 -0.160 0.000 2.106 114 E HA -0.256 4.105 4.350 0.017 0.000 0.192 114 E C 2.044 178.602 176.600 -0.070 0.000 0.984 114 E CA 0.988 57.326 56.400 -0.103 0.000 0.806 114 E CB 0.019 29.665 29.700 -0.089 0.000 0.750 114 E HN 0.448 nan 8.360 nan 0.000 0.458 115 E N 0.950 121.113 120.200 -0.062 0.000 2.058 115 E HA -0.209 4.152 4.350 0.017 0.000 0.194 115 E C 2.086 178.671 176.600 -0.025 0.000 0.997 115 E CA 0.941 57.323 56.400 -0.030 0.000 0.801 115 E CB -0.025 29.671 29.700 -0.007 0.000 0.746 115 E HN 0.223 nan 8.360 nan 0.000 0.450 116 I N 0.654 121.199 120.570 -0.041 0.000 2.226 116 I HA -0.286 3.894 4.170 0.017 0.000 0.245 116 I C 2.894 178.996 176.117 -0.026 0.000 1.100 116 I CA 1.109 62.394 61.300 -0.024 0.000 1.374 116 I CB -0.362 37.602 38.000 -0.060 0.000 1.057 116 I HN 0.159 nan 8.210 nan 0.000 0.413 117 R N 1.106 121.580 120.500 -0.043 0.000 2.070 117 R HA -0.205 4.146 4.340 0.017 0.000 0.232 117 R C 1.808 178.094 176.300 -0.023 0.000 1.138 117 R CA 2.243 58.324 56.100 -0.031 0.000 0.936 117 R CB -0.237 30.038 30.300 -0.042 0.000 0.839 117 R HN 0.262 nan 8.270 nan 0.000 0.429 118 D N 0.185 120.569 120.400 -0.026 0.000 2.219 118 D HA -0.083 4.567 4.640 0.017 0.000 0.205 118 D C 1.032 177.321 176.300 -0.018 0.000 0.970 118 D CA 0.838 54.826 54.000 -0.021 0.000 0.851 118 D CB -0.227 40.560 40.800 -0.021 0.000 0.943 118 D HN 0.318 nan 8.370 nan 0.000 0.488 119 N N 0.306 118.996 118.700 -0.018 0.000 2.336 119 N HA -0.016 4.734 4.740 0.017 0.000 0.189 119 N C -0.012 175.482 175.510 -0.027 0.000 1.113 119 N CA 0.079 53.117 53.050 -0.019 0.000 0.858 119 N CB 1.429 39.908 38.487 -0.014 0.000 0.970 119 N HN -0.137 nan 8.380 nan 0.000 0.471 120 V N 2.023 121.922 119.914 -0.026 0.000 5.825 120 V HA -0.234 3.896 4.120 0.017 0.000 0.234 120 V C 0.004 176.055 176.094 -0.070 0.000 0.670 120 V CA 0.680 62.959 62.300 -0.036 0.000 0.559 120 V CB -1.596 30.209 31.823 -0.031 0.000 0.240 120 V HN 0.317 nan 8.190 nan 0.000 0.545 121 D N 1.794 122.166 120.400 -0.046 0.000 2.494 121 D HA 0.457 5.107 4.640 0.017 0.000 0.217 121 D C 1.325 177.576 176.300 -0.082 0.000 1.153 121 D CA 0.579 54.556 54.000 -0.039 0.000 0.954 121 D CB 1.053 41.891 40.800 0.064 0.000 1.034 121 D HN 0.379 nan 8.370 nan 0.000 0.518 122 G N 3.835 112.449 108.800 -0.310 0.000 2.433 122 G HA2 -0.188 3.782 3.960 0.017 0.000 0.216 122 G HA3 -0.188 3.782 3.960 0.017 0.000 0.216 122 G C -0.763 174.029 174.900 -0.179 0.000 1.186 122 G CA 0.328 45.136 45.100 -0.487 0.000 0.779 122 G HN 0.428 nan 8.290 nan 0.000 0.543 123 P HA -0.002 nan 4.420 nan 0.000 0.217 123 P C 2.174 179.516 177.300 0.070 0.000 1.150 123 P CA 1.840 65.004 63.100 0.107 0.000 0.832 123 P CB -0.104 31.675 31.700 0.132 0.000 0.787 124 A N 0.078 122.915 122.820 0.029 0.000 1.877 124 A HA -0.171 4.159 4.320 0.017 0.000 0.216 124 A C 2.138 179.851 177.584 0.215 0.000 1.186 124 A CA 1.266 53.321 52.037 0.030 0.000 0.620 124 A CB -1.724 17.327 19.000 0.085 0.000 0.822 124 A HN 0.129 nan 8.150 nan 0.000 0.443 125 L N 0.444 121.771 121.223 0.174 0.000 2.012 125 L HA -0.139 4.212 4.340 0.017 0.000 0.210 125 L C 2.419 179.473 176.870 0.306 0.000 1.073 125 L CA 2.317 57.288 54.840 0.218 0.000 0.748 125 L CB -1.003 41.151 42.059 0.159 0.000 0.891 125 L HN 0.260 nan 8.230 nan 0.000 0.431 126 V N 0.794 120.871 119.914 0.272 0.000 2.392 126 V HA -0.293 3.838 4.120 0.017 0.000 0.249 126 V C 3.027 179.314 176.094 0.322 0.000 1.059 126 V CA 1.598 64.065 62.300 0.278 0.000 1.051 126 V CB -1.256 30.696 31.823 0.216 0.000 0.658 126 V HN 0.609 nan 8.190 nan 0.000 0.455 127 A N -1.129 121.831 122.820 0.233 0.000 1.902 127 A HA -0.248 4.083 4.320 0.017 0.000 0.217 127 A C 2.133 179.832 177.584 0.191 0.000 1.181 127 A CA 1.806 53.949 52.037 0.176 0.000 0.623 127 A CB -0.754 18.260 19.000 0.024 0.000 0.818 127 A HN 0.674 nan 8.150 nan 0.000 0.443 128 H N -2.179 117.014 119.070 0.204 0.000 2.428 128 H HA -0.094 4.473 4.556 0.017 0.000 0.296 128 H C 2.036 177.465 175.328 0.168 0.000 1.062 128 H CA 1.416 57.550 56.048 0.145 0.000 1.350 128 H CB -0.200 29.626 29.762 0.106 0.000 1.403 128 H HN 0.675 nan 8.280 nan 0.000 0.533 129 H N 0.373 119.646 119.070 0.339 0.000 2.326 129 H HA -0.175 4.390 4.556 0.016 0.000 0.301 129 H C 2.192 177.797 175.328 0.462 0.000 1.081 129 H CA 1.680 58.004 56.048 0.461 0.000 1.334 129 H CB -0.222 29.833 29.762 0.489 0.000 1.385 129 H HN 0.330 nan 8.280 nan 0.000 0.504 130 Y N 1.311 121.901 120.300 0.483 0.000 2.097 130 Y HA -0.241 4.318 4.550 0.016 0.000 0.282 130 Y C 2.586 178.569 175.900 0.138 0.000 1.152 130 Y CA 1.943 60.267 58.100 0.374 0.000 1.136 130 Y CB -0.759 37.904 38.460 0.338 0.000 0.975 130 Y HN -0.041 nan 8.280 nan 0.000 0.498 131 V N 1.454 121.302 119.914 -0.110 0.000 2.287 131 V HA -0.313 3.818 4.120 0.017 0.000 0.248 131 V C 2.616 178.516 176.094 -0.324 0.000 1.053 131 V CA 2.338 64.412 62.300 -0.378 0.000 1.027 131 V CB -0.588 30.981 31.823 -0.424 0.000 0.646 131 V HN 0.392 nan 8.190 nan 0.000 0.447 132 R N -1.178 119.186 120.500 -0.227 0.000 2.055 132 R HA -0.079 4.272 4.340 0.017 0.000 0.228 132 R C 2.278 178.483 176.300 -0.158 0.000 1.143 132 R CA 1.781 57.748 56.100 -0.223 0.000 0.945 132 R CB -0.718 29.305 30.300 -0.462 0.000 0.841 132 R HN 0.528 nan 8.270 nan 0.000 0.429 133 Y N 0.569 120.838 120.300 -0.051 0.000 2.206 133 Y HA -0.088 4.474 4.550 0.020 0.000 0.292 133 Y C 2.228 177.981 175.900 -0.244 0.000 1.123 133 Y CA 0.494 58.523 58.100 -0.119 0.000 1.142 133 Y CB -0.634 37.658 38.460 -0.279 0.000 1.006 133 Y HN -0.040 nan 8.280 nan 0.000 0.518 134 L N 0.032 121.115 121.223 -0.234 0.000 2.141 134 L HA -0.018 4.332 4.340 0.017 0.000 0.209 134 L C 2.315 179.077 176.870 -0.181 0.000 1.094 134 L CA 1.888 56.527 54.840 -0.335 0.000 0.763 134 L CB -1.054 40.757 42.059 -0.413 0.000 0.908 134 L HN 0.222 nan 8.230 nan 0.000 0.437 135 G N -1.264 107.451 108.800 -0.142 0.000 2.421 135 G HA2 -0.206 3.764 3.960 0.017 0.000 0.216 135 G HA3 -0.206 3.764 3.960 0.017 0.000 0.216 135 G C 1.430 176.402 174.900 0.120 0.000 1.171 135 G CA 0.503 45.611 45.100 0.013 0.000 0.775 135 G HN 0.371 nan 8.290 nan 0.000 0.543 136 E N 0.438 120.731 120.200 0.155 0.000 2.107 136 E HA 0.013 4.374 4.350 0.017 0.000 0.191 136 E C 2.696 179.440 176.600 0.240 0.000 0.982 136 E CA 0.260 56.822 56.400 0.269 0.000 0.809 136 E CB -0.285 29.578 29.700 0.271 0.000 0.756 136 E HN 0.430 nan 8.360 nan 0.000 0.459 137 L N 0.765 122.012 121.223 0.041 0.000 2.079 137 L HA -0.185 4.166 4.340 0.017 0.000 0.210 137 L C 2.472 179.349 176.870 0.012 0.000 1.081 137 L CA 1.099 55.882 54.840 -0.094 0.000 0.752 137 L CB -0.294 41.588 42.059 -0.296 0.000 0.896 137 L HN 0.018 nan 8.230 nan 0.000 0.433 138 S N -0.648 115.066 115.700 0.025 0.000 2.357 138 S HA -0.040 4.440 4.470 0.017 0.000 0.221 138 S C 1.689 176.339 174.600 0.083 0.000 1.031 138 S CA 1.313 59.539 58.200 0.043 0.000 0.982 138 S CB -0.147 63.070 63.200 0.028 0.000 0.853 138 S HN 0.574 nan 8.310 nan 0.000 0.458 139 G N -0.265 108.612 108.800 0.128 0.000 3.274 139 G HA2 0.371 4.342 3.960 0.017 0.000 0.250 139 G HA3 0.371 4.342 3.960 0.017 0.000 0.250 139 G C 1.059 176.040 174.900 0.135 0.000 1.024 139 G CA 0.429 45.611 45.100 0.137 0.000 0.840 139 G HN 0.502 nan 8.290 nan 0.000 0.522 140 G N 0.525 109.446 108.800 0.201 0.000 2.430 140 G HA2 -0.136 3.834 3.960 0.017 0.000 0.216 140 G HA3 -0.136 3.834 3.960 0.017 0.000 0.216 140 G C 1.437 176.357 174.900 0.032 0.000 1.146 140 G CA 1.037 46.292 45.100 0.260 0.000 0.793 140 G HN 0.469 nan 8.290 nan 0.000 0.537 141 Q N -0.057 119.799 119.800 0.092 0.000 2.112 141 Q HA -0.141 4.209 4.340 0.017 0.000 0.206 141 Q C 2.578 178.543 176.000 -0.058 0.000 0.987 141 Q CA 1.835 57.657 55.803 0.033 0.000 0.858 141 Q CB -0.155 28.621 28.738 0.063 0.000 0.905 141 Q HN 0.337 nan 8.270 nan 0.000 0.420 142 V N 0.223 120.109 119.914 -0.047 0.000 2.323 142 V HA -0.248 3.882 4.120 0.017 0.000 0.244 142 V C 2.141 178.154 176.094 -0.134 0.000 1.041 142 V CA 1.663 63.925 62.300 -0.064 0.000 1.025 142 V CB -0.412 31.403 31.823 -0.013 0.000 0.656 142 V HN 0.391 nan 8.190 nan 0.000 0.451 143 I N 0.559 121.016 120.570 -0.188 0.000 2.179 143 I HA -0.239 3.941 4.170 0.017 0.000 0.242 143 I C 2.681 178.543 176.117 -0.425 0.000 1.088 143 I CA 1.566 62.702 61.300 -0.272 0.000 1.357 143 I CB -0.601 37.224 38.000 -0.292 0.000 1.051 143 I HN 0.274 nan 8.210 nan 0.000 0.409 144 A N 0.596 123.051 122.820 -0.607 0.000 1.908 144 A HA -0.263 4.067 4.320 0.017 0.000 0.218 144 A C 2.415 179.857 177.584 -0.237 0.000 1.181 144 A CA 1.915 53.703 52.037 -0.416 0.000 0.627 144 A CB -0.673 18.202 19.000 -0.209 0.000 0.818 144 A HN 0.336 nan 8.150 nan 0.000 0.445 145 R N -1.561 118.824 120.500 -0.191 0.000 2.096 145 R HA -0.122 4.229 4.340 0.017 0.000 0.235 145 R C 1.921 178.088 176.300 -0.223 0.000 1.127 145 R CA 1.819 57.821 56.100 -0.164 0.000 0.968 145 R CB -0.223 29.999 30.300 -0.130 0.000 0.861 145 R HN 0.393 nan 8.270 nan 0.000 0.440 146 M N -0.402 119.054 119.600 -0.241 0.000 2.254 146 M HA -0.050 4.440 4.480 0.017 0.000 0.265 146 M C 1.923 178.042 176.300 -0.300 0.000 1.066 146 M CA 1.236 56.353 55.300 -0.304 0.000 1.123 146 M CB -0.520 31.969 32.600 -0.185 0.000 1.388 146 M HN 0.160 nan 8.290 nan 0.000 0.425 147 M N -0.226 119.214 119.600 -0.267 0.000 2.117 147 M HA -0.172 4.319 4.480 0.017 0.000 0.262 147 M C 2.084 178.272 176.300 -0.187 0.000 1.065 147 M CA 1.496 56.646 55.300 -0.251 0.000 1.114 147 M CB -1.425 30.832 32.600 -0.572 0.000 1.361 147 M HN 0.357 nan 8.290 nan 0.000 0.408 148 Q N 0.879 120.562 119.800 -0.195 0.000 2.016 148 Q HA -0.133 4.218 4.340 0.017 0.000 0.200 148 Q C 2.147 178.051 176.000 -0.161 0.000 0.978 148 Q CA 1.451 57.171 55.803 -0.139 0.000 0.833 148 Q CB -0.077 28.590 28.738 -0.120 0.000 0.895 148 Q HN 0.480 nan 8.270 nan 0.000 0.427 149 R N -0.753 119.599 120.500 -0.246 0.000 2.066 149 R HA -0.100 4.251 4.340 0.017 0.000 0.232 149 R C 2.287 178.402 176.300 -0.309 0.000 1.131 149 R CA 1.216 57.143 56.100 -0.288 0.000 0.955 149 R CB -0.452 29.616 30.300 -0.386 0.000 0.851 149 R HN 0.440 nan 8.270 nan 0.000 0.432 150 H N -0.851 117.988 119.070 -0.385 0.000 2.372 150 H HA -0.033 4.534 4.556 0.018 0.000 0.301 150 H C 1.129 176.156 175.328 -0.501 0.000 1.065 150 H CA 1.185 56.879 56.048 -0.590 0.000 1.364 150 H CB 0.060 29.180 29.762 -1.070 0.000 1.406 150 H HN 0.334 nan 8.280 nan 0.000 0.521 151 Y N -1.436 118.878 120.300 0.024 0.000 2.500 151 Y HA 0.284 4.844 4.550 0.017 0.000 0.246 151 Y C 1.694 177.574 175.900 -0.032 0.000 1.146 151 Y CA 0.016 58.107 58.100 -0.014 0.000 1.230 151 Y CB 1.012 39.450 38.460 -0.036 0.000 1.214 151 Y HN 0.194 nan 8.280 nan 0.000 0.526 152 G N 1.216 110.047 108.800 0.052 0.000 2.168 152 G HA2 -0.312 3.658 3.960 0.017 0.000 0.257 152 G HA3 -0.312 3.658 3.960 0.017 0.000 0.257 152 G C 0.106 175.018 174.900 0.021 0.000 0.997 152 G CA 0.278 45.391 45.100 0.022 0.000 0.708 152 G HN 0.143 nan 8.290 nan 0.000 0.520 153 V N 1.114 121.039 119.914 0.018 0.000 2.617 153 V HA 0.086 4.216 4.120 0.017 0.000 0.304 153 V C 1.105 177.195 176.094 -0.008 0.000 1.040 153 V CA 0.028 62.330 62.300 0.003 0.000 1.149 153 V CB 1.053 32.839 31.823 -0.061 0.000 0.914 153 V HN 0.453 nan 8.190 nan 0.000 0.487 154 D N 6.397 126.803 120.400 0.011 0.000 2.390 154 D HA 0.102 4.752 4.640 0.017 0.000 0.249 154 D C -1.585 174.721 176.300 0.010 0.000 1.144 154 D CA -1.452 52.551 54.000 0.005 0.000 0.880 154 D CB 1.975 42.780 40.800 0.009 0.000 1.182 154 D HN 0.282 nan 8.370 nan 0.000 0.451 155 P HA -0.167 nan 4.420 nan 0.000 0.220 155 P C 1.060 178.369 177.300 0.016 0.000 1.144 155 P CA 1.004 64.108 63.100 0.007 0.000 0.800 155 P CB 0.045 31.735 31.700 -0.017 0.000 0.772 156 E N 0.075 120.280 120.200 0.007 0.000 2.209 156 E HA -0.165 4.196 4.350 0.017 0.000 0.196 156 E C 1.374 177.991 176.600 0.030 0.000 0.993 156 E CA 1.290 57.695 56.400 0.009 0.000 0.819 156 E CB -0.774 28.928 29.700 0.004 0.000 0.745 156 E HN 0.156 nan 8.360 nan 0.000 0.477 157 A N 0.794 123.646 122.820 0.053 0.000 2.415 157 A HA 0.310 4.641 4.320 0.017 0.000 0.248 157 A C 1.169 178.853 177.584 0.167 0.000 1.299 157 A CA -0.268 51.820 52.037 0.085 0.000 0.899 157 A CB 0.016 19.073 19.000 0.096 0.000 0.997 157 A HN 0.262 nan 8.150 nan 0.000 0.506 158 L N -1.394 119.924 121.223 0.159 0.000 3.267 158 L HA 0.226 4.576 4.340 0.017 0.000 0.289 158 L C 1.940 178.938 176.870 0.212 0.000 1.260 158 L CA 0.168 55.171 54.840 0.271 0.000 1.034 158 L CB 0.497 42.702 42.059 0.242 0.000 1.413 158 L HN 0.396 nan 8.230 nan 0.000 0.594 159 G N 0.421 109.286 108.800 0.108 0.000 2.462 159 G HA2 -0.333 3.638 3.960 0.017 0.000 0.220 159 G HA3 -0.333 3.638 3.960 0.017 0.000 0.220 159 G C 1.334 176.217 174.900 -0.028 0.000 1.121 159 G CA 0.519 45.656 45.100 0.060 0.000 0.758 159 G HN 0.401 nan 8.290 nan 0.000 0.559 160 F N 0.640 120.442 119.950 -0.246 0.000 2.154 160 F HA -0.107 4.433 4.527 0.020 0.000 0.301 160 F C 1.958 177.371 175.800 -0.645 0.000 1.087 160 F CA 1.167 58.859 58.000 -0.514 0.000 1.274 160 F CB -0.062 38.533 39.000 -0.675 0.000 1.009 160 F HN 0.251 nan 8.300 nan 0.000 0.485 161 Y N -2.002 118.245 120.300 -0.088 0.000 2.490 161 Y HA 0.063 4.623 4.550 0.016 0.000 0.281 161 Y C 0.146 175.950 175.900 -0.160 0.000 1.174 161 Y CA 0.094 58.116 58.100 -0.131 0.000 1.295 161 Y CB -0.348 38.181 38.460 0.115 0.000 1.062 161 Y HN 0.058 nan 8.280 nan 0.000 0.522 162 H N -0.656 118.263 119.070 -0.253 0.000 2.505 162 H HA 0.367 4.932 4.556 0.015 0.000 0.338 162 H C -1.585 173.522 175.328 -0.370 0.000 1.057 162 H CA -1.375 54.575 56.048 -0.164 0.000 1.202 162 H CB 0.355 30.083 29.762 -0.057 0.000 1.466 162 H HN -0.100 nan 8.280 nan 0.000 0.499 163 F N 4.629 124.178 119.950 -0.669 0.000 2.308 163 F HA 0.172 4.707 4.527 0.014 0.000 0.370 163 F C 1.393 176.794 175.800 -0.665 0.000 1.100 163 F CA -0.616 57.048 58.000 -0.559 0.000 1.108 163 F CB 1.303 40.053 39.000 -0.416 0.000 1.293 163 F HN 0.667 nan 8.300 nan 0.000 0.478 164 E N 2.670 122.632 120.200 -0.396 0.000 2.077 164 E HA -0.107 4.254 4.350 0.017 0.000 0.193 164 E C 2.284 178.849 176.600 -0.059 0.000 0.989 164 E CA 1.580 57.890 56.400 -0.150 0.000 0.800 164 E CB -0.250 29.471 29.700 0.035 0.000 0.746 164 E HN 0.691 nan 8.360 nan 0.000 0.452 165 G N -0.215 108.555 108.800 -0.049 0.000 2.848 165 G HA2 0.073 4.044 3.960 0.017 0.000 0.208 165 G HA3 0.073 4.044 3.960 0.017 0.000 0.208 165 G C 0.362 175.236 174.900 -0.044 0.000 1.152 165 G CA -0.080 45.005 45.100 -0.024 0.000 0.789 165 G HN 0.207 nan 8.290 nan 0.000 0.531 166 I N 0.829 121.343 120.570 -0.093 0.000 2.382 166 I HA 0.330 4.510 4.170 0.017 0.000 0.285 166 I C 1.293 177.384 176.117 -0.043 0.000 1.007 166 I CA -0.813 60.414 61.300 -0.122 0.000 1.142 166 I CB 1.946 39.726 38.000 -0.366 0.000 1.289 166 I HN 0.033 nan 8.210 nan 0.000 0.453 167 A N 6.666 129.496 122.820 0.016 0.000 1.841 167 A HA 0.013 4.343 4.320 0.017 0.000 0.214 167 A C 0.792 178.401 177.584 0.041 0.000 1.195 167 A CA 1.206 53.264 52.037 0.036 0.000 0.611 167 A CB 0.005 19.033 19.000 0.046 0.000 0.835 167 A HN 0.661 nan 8.150 nan 0.000 0.443 168 K N -0.036 120.397 120.400 0.055 0.000 2.559 168 K HA 0.539 4.869 4.320 0.017 0.000 0.249 168 K C -0.105 176.540 176.600 0.074 0.000 0.958 168 K CA -0.285 56.037 56.287 0.058 0.000 0.901 168 K CB 1.722 34.256 32.500 0.057 0.000 1.124 168 K HN 0.197 nan 8.250 nan 0.000 0.437 169 L N 1.890 123.141 121.223 0.048 0.000 2.083 169 L HA -0.205 4.146 4.340 0.017 0.000 0.209 169 L C 2.317 179.236 176.870 0.080 0.000 1.083 169 L CA 1.407 56.272 54.840 0.040 0.000 0.752 169 L CB -0.254 41.809 42.059 0.007 0.000 0.899 169 L HN 0.571 nan 8.230 nan 0.000 0.433 170 K N -0.068 120.370 120.400 0.064 0.000 2.148 170 K HA -0.099 4.231 4.320 0.017 0.000 0.204 170 K C 1.786 178.425 176.600 0.065 0.000 1.050 170 K CA 1.045 57.367 56.287 0.058 0.000 0.942 170 K CB -0.028 32.498 32.500 0.043 0.000 0.724 170 K HN 0.037 nan 8.250 nan 0.000 0.446 171 V N 0.329 120.286 119.914 0.072 0.000 2.379 171 V HA -0.186 3.944 4.120 0.017 0.000 0.245 171 V C 1.943 178.076 176.094 0.066 0.000 1.044 171 V CA 1.652 63.986 62.300 0.058 0.000 1.036 171 V CB -0.631 31.226 31.823 0.057 0.000 0.664 171 V HN 0.337 nan 8.190 nan 0.000 0.453 172 Y N 1.223 121.523 120.300 -0.001 0.000 2.145 172 Y HA -0.239 4.317 4.550 0.010 0.000 0.286 172 Y C 2.555 178.474 175.900 0.032 0.000 1.145 172 Y CA 1.900 59.998 58.100 -0.002 0.000 1.148 172 Y CB -0.036 38.391 38.460 -0.056 0.000 0.981 172 Y HN 0.144 nan 8.280 nan 0.000 0.507 173 K N -0.323 120.176 120.400 0.166 0.000 2.097 173 K HA -0.164 4.166 4.320 0.017 0.000 0.205 173 K C 1.566 178.230 176.600 0.106 0.000 1.050 173 K CA 1.469 57.833 56.287 0.128 0.000 0.938 173 K CB -0.178 32.372 32.500 0.083 0.000 0.718 173 K HN 0.327 nan 8.250 nan 0.000 0.442 174 D N 1.133 121.568 120.400 0.058 0.000 2.117 174 D HA -0.137 4.514 4.640 0.017 0.000 0.197 174 D C 1.752 178.053 176.300 0.002 0.000 0.987 174 D CA 1.156 55.178 54.000 0.035 0.000 0.829 174 D CB -0.084 40.728 40.800 0.020 0.000 0.961 174 D HN 0.279 nan 8.370 nan 0.000 0.460 175 E N -0.486 119.681 120.200 -0.055 0.000 2.077 175 E HA -0.208 4.152 4.350 0.017 0.000 0.193 175 E C 1.987 178.512 176.600 -0.125 0.000 0.989 175 E CA 0.663 56.988 56.400 -0.125 0.000 0.800 175 E CB -0.213 29.349 29.700 -0.230 0.000 0.746 175 E HN 0.359 nan 8.360 nan 0.000 0.452 176 Y N 1.595 121.754 120.300 -0.234 0.000 2.145 176 Y HA -0.187 4.372 4.550 0.014 0.000 0.286 176 Y C 2.271 178.154 175.900 -0.030 0.000 1.145 176 Y CA 1.593 59.613 58.100 -0.133 0.000 1.148 176 Y CB 0.078 38.506 38.460 -0.054 0.000 0.981 176 Y HN -0.166 nan 8.280 nan 0.000 0.507 177 R N -0.340 120.266 120.500 0.177 0.000 2.092 177 R HA -0.179 4.171 4.340 0.017 0.000 0.231 177 R C 2.127 178.421 176.300 -0.010 0.000 1.119 177 R CA 1.508 57.680 56.100 0.121 0.000 0.970 177 R CB -0.225 30.154 30.300 0.132 0.000 0.864 177 R HN 0.291 nan 8.270 nan 0.000 0.440 178 E N 1.067 121.245 120.200 -0.036 0.000 2.106 178 E HA -0.145 4.215 4.350 0.017 0.000 0.192 178 E C 1.477 178.011 176.600 -0.110 0.000 0.984 178 E CA 1.473 57.834 56.400 -0.064 0.000 0.806 178 E CB 0.156 29.821 29.700 -0.060 0.000 0.750 178 E HN 0.137 nan 8.360 nan 0.000 0.458 179 K N -0.117 120.182 120.400 -0.168 0.000 2.026 179 K HA -0.099 4.232 4.320 0.017 0.000 0.208 179 K C 2.202 178.667 176.600 -0.226 0.000 1.048 179 K CA 1.421 57.575 56.287 -0.223 0.000 0.929 179 K CB -0.257 32.059 32.500 -0.308 0.000 0.713 179 K HN 0.160 nan 8.250 nan 0.000 0.439 180 L N 1.318 122.396 121.223 -0.242 0.000 2.043 180 L HA -0.261 4.089 4.340 0.017 0.000 0.212 180 L C 1.876 178.675 176.870 -0.120 0.000 1.075 180 L CA 1.106 55.839 54.840 -0.178 0.000 0.752 180 L CB -0.524 41.459 42.059 -0.125 0.000 0.891 180 L HN 0.254 nan 8.230 nan 0.000 0.432 181 N N 0.115 118.758 118.700 -0.096 0.000 2.396 181 N HA -0.126 4.625 4.740 0.017 0.000 0.180 181 N C 1.198 176.664 175.510 -0.073 0.000 1.028 181 N CA 1.069 54.078 53.050 -0.069 0.000 0.893 181 N CB -0.356 38.101 38.487 -0.050 0.000 0.967 181 N HN 0.484 nan 8.380 nan 0.000 0.440 182 N N -0.296 118.348 118.700 -0.094 0.000 2.280 182 N HA 0.067 4.817 4.740 0.017 0.000 0.192 182 N C -0.321 175.124 175.510 -0.109 0.000 1.109 182 N CA -0.295 52.700 53.050 -0.092 0.000 0.855 182 N CB 0.513 38.944 38.487 -0.094 0.000 0.974 182 N HN 0.029 nan 8.380 nan 0.000 0.482 183 L N 1.995 123.140 121.223 -0.131 0.000 2.410 183 L HA 0.088 4.438 4.340 0.017 0.000 0.273 183 L C 0.201 177.010 176.870 -0.102 0.000 1.144 183 L CA 0.116 54.858 54.840 -0.164 0.000 0.863 183 L CB 0.338 42.282 42.059 -0.192 0.000 1.140 183 L HN 0.017 nan 8.230 nan 0.000 0.463 184 E N 6.020 126.160 120.200 -0.100 0.000 2.217 184 E HA 0.279 4.639 4.350 0.017 0.000 0.279 184 E C -1.242 175.376 176.600 0.029 0.000 1.068 184 E CA 0.098 56.477 56.400 -0.035 0.000 0.882 184 E CB 0.459 30.139 29.700 -0.034 0.000 1.039 184 E HN 0.557 nan 8.360 nan 0.000 0.418 185 L N 2.335 123.587 121.223 0.047 0.000 2.431 185 L HA 0.252 4.602 4.340 0.017 0.000 0.266 185 L C 0.456 177.364 176.870 0.064 0.000 0.978 185 L CA -0.865 54.031 54.840 0.093 0.000 0.822 185 L CB 2.079 44.192 42.059 0.090 0.000 1.310 185 L HN 0.450 nan 8.230 nan 0.000 0.409 186 S N -0.486 115.255 115.700 0.068 0.000 2.608 186 S HA 0.110 4.591 4.470 0.017 0.000 0.261 186 S C 0.501 175.125 174.600 0.041 0.000 1.314 186 S CA -0.466 57.761 58.200 0.044 0.000 0.992 186 S CB 0.980 64.201 63.200 0.036 0.000 0.935 186 S HN 0.629 nan 8.310 nan 0.000 0.564 187 D N 1.038 121.455 120.400 0.029 0.000 2.117 187 D HA -0.075 4.575 4.640 0.017 0.000 0.197 187 D C 1.829 178.150 176.300 0.036 0.000 0.987 187 D CA 1.641 55.657 54.000 0.027 0.000 0.829 187 D CB -0.397 40.414 40.800 0.018 0.000 0.961 187 D HN 0.740 nan 8.370 nan 0.000 0.460 188 E N 0.543 120.763 120.200 0.033 0.000 2.106 188 E HA -0.103 4.257 4.350 0.017 0.000 0.192 188 E C 2.161 178.800 176.600 0.066 0.000 0.984 188 E CA 0.654 57.075 56.400 0.035 0.000 0.806 188 E CB -0.121 29.585 29.700 0.010 0.000 0.750 188 E HN 0.353 nan 8.360 nan 0.000 0.458 189 Q N 0.099 119.941 119.800 0.070 0.000 2.084 189 Q HA -0.138 4.212 4.340 0.017 0.000 0.202 189 Q C 2.282 178.360 176.000 0.130 0.000 0.978 189 Q CA 1.231 57.102 55.803 0.113 0.000 0.844 189 Q CB -0.105 28.697 28.738 0.108 0.000 0.898 189 Q HN 0.125 nan 8.270 nan 0.000 0.426 190 R N 1.027 121.582 120.500 0.090 0.000 2.073 190 R HA -0.164 4.186 4.340 0.017 0.000 0.234 190 R C 1.830 178.167 176.300 0.062 0.000 1.134 190 R CA 1.578 57.718 56.100 0.065 0.000 0.952 190 R CB 0.091 30.415 30.300 0.040 0.000 0.850 190 R HN 0.270 nan 8.270 nan 0.000 0.433 191 E N -1.013 119.228 120.200 0.069 0.000 2.085 191 E HA -0.266 4.095 4.350 0.017 0.000 0.194 191 E C 1.918 178.582 176.600 0.108 0.000 0.994 191 E CA 1.539 57.980 56.400 0.069 0.000 0.801 191 E CB -0.257 29.480 29.700 0.061 0.000 0.743 191 E HN 0.458 nan 8.360 nan 0.000 0.453 192 H N 0.977 120.062 119.070 0.025 0.000 2.352 192 H HA -0.087 4.479 4.556 0.017 0.000 0.299 192 H C 2.027 177.385 175.328 0.049 0.000 1.097 192 H CA 1.468 57.537 56.048 0.034 0.000 1.311 192 H CB -0.307 29.472 29.762 0.028 0.000 1.377 192 H HN 0.108 nan 8.280 nan 0.000 0.504 193 L N -0.471 120.739 121.223 -0.022 0.000 2.012 193 L HA -0.181 4.170 4.340 0.017 0.000 0.210 193 L C 2.261 179.100 176.870 -0.052 0.000 1.073 193 L CA 1.435 56.238 54.840 -0.062 0.000 0.748 193 L CB -0.274 41.798 42.059 0.023 0.000 0.891 193 L HN 0.325 nan 8.230 nan 0.000 0.431 194 L N -0.358 120.854 121.223 -0.018 0.000 2.046 194 L HA -0.233 4.117 4.340 0.017 0.000 0.208 194 L C 2.656 179.524 176.870 -0.004 0.000 1.077 194 L CA 1.155 55.987 54.840 -0.013 0.000 0.747 194 L CB -0.540 41.517 42.059 -0.004 0.000 0.896 194 L HN 0.231 nan 8.230 nan 0.000 0.432 195 K N 0.825 121.225 120.400 -0.000 0.000 2.026 195 K HA -0.245 4.085 4.320 0.017 0.000 0.208 195 K C 1.948 178.538 176.600 -0.017 0.000 1.048 195 K CA 1.669 57.962 56.287 0.010 0.000 0.929 195 K CB -0.214 32.319 32.500 0.056 0.000 0.713 195 K HN 0.067 nan 8.250 nan 0.000 0.439 196 E N -0.257 119.894 120.200 -0.082 0.000 2.153 196 E HA -0.059 4.301 4.350 0.017 0.000 0.194 196 E C 1.617 178.141 176.600 -0.125 0.000 0.988 196 E CA 1.302 57.646 56.400 -0.093 0.000 0.811 196 E CB -0.344 29.251 29.700 -0.176 0.000 0.746 196 E HN 0.388 nan 8.360 nan 0.000 0.466 197 A N -0.610 122.178 122.820 -0.053 0.000 1.898 197 A HA -0.162 4.168 4.320 0.017 0.000 0.216 197 A C 2.419 180.087 177.584 0.140 0.000 1.181 197 A CA 1.922 53.986 52.037 0.046 0.000 0.620 197 A CB -0.946 18.147 19.000 0.154 0.000 0.819 197 A HN 0.314 nan 8.150 nan 0.000 0.442 198 T N 0.303 114.915 114.554 0.098 0.000 2.746 198 T HA -0.132 4.228 4.350 0.017 0.000 0.267 198 T C 1.483 176.206 174.700 0.038 0.000 1.039 198 T CA 1.701 63.857 62.100 0.093 0.000 1.142 198 T CB -0.432 68.451 68.868 0.024 0.000 0.866 198 T HN 0.477 nan 8.240 nan 0.000 0.444 199 D N 1.136 121.519 120.400 -0.028 0.000 2.178 199 D HA 0.022 4.673 4.640 0.017 0.000 0.201 199 D C 2.280 178.536 176.300 -0.073 0.000 0.980 199 D CA 1.042 54.984 54.000 -0.097 0.000 0.842 199 D CB -0.461 40.332 40.800 -0.011 0.000 0.948 199 D HN 0.402 nan 8.370 nan 0.000 0.472 200 A N 0.155 122.914 122.820 -0.101 0.000 1.902 200 A HA -0.162 4.169 4.320 0.017 0.000 0.217 200 A C 2.082 179.517 177.584 -0.249 0.000 1.181 200 A CA 0.991 52.909 52.037 -0.199 0.000 0.623 200 A CB -1.041 17.644 19.000 -0.525 0.000 0.818 200 A HN 0.174 nan 8.150 nan 0.000 0.443 201 F N -0.198 119.670 119.950 -0.137 0.000 2.171 201 F HA -0.161 4.377 4.527 0.017 0.000 0.300 201 F C 2.426 178.137 175.800 -0.149 0.000 1.090 201 F CA 1.522 59.448 58.000 -0.123 0.000 1.293 201 F CB -0.270 38.696 39.000 -0.057 0.000 1.013 201 F HN 0.038 nan 8.300 nan 0.000 0.486 202 V N -0.592 119.311 119.914 -0.019 0.000 2.295 202 V HA -0.312 3.819 4.120 0.017 0.000 0.246 202 V C 2.103 178.073 176.094 -0.207 0.000 1.049 202 V CA 1.750 63.972 62.300 -0.130 0.000 1.024 202 V CB -0.852 30.820 31.823 -0.252 0.000 0.648 202 V HN 0.222 nan 8.190 nan 0.000 0.447 203 F N 0.800 120.574 119.950 -0.294 0.000 2.095 203 F HA -0.250 4.287 4.527 0.017 0.000 0.298 203 F C 2.454 177.895 175.800 -0.599 0.000 1.104 203 F CA 2.211 59.897 58.000 -0.523 0.000 1.232 203 F CB -0.516 37.884 39.000 -0.999 0.000 0.987 203 F HN 0.229 nan 8.300 nan 0.000 0.475 204 N N -0.557 117.876 118.700 -0.446 0.000 2.120 204 N HA -0.270 4.481 4.740 0.017 0.000 0.188 204 N C 1.775 177.010 175.510 -0.459 0.000 1.024 204 N CA 1.539 54.258 53.050 -0.551 0.000 0.852 204 N CB -0.301 37.870 38.487 -0.527 0.000 1.003 204 N HN 0.301 nan 8.380 nan 0.000 0.424 205 H N -0.110 118.806 119.070 -0.256 0.000 2.353 205 H HA 0.008 4.574 4.556 0.017 0.000 0.300 205 H C 1.860 177.165 175.328 -0.039 0.000 1.090 205 H CA 1.911 57.911 56.048 -0.081 0.000 1.327 205 H CB -0.015 29.739 29.762 -0.012 0.000 1.383 205 H HN 0.384 nan 8.280 nan 0.000 0.508 206 Q N -0.568 119.208 119.800 -0.040 0.000 2.167 206 Q HA -0.081 4.270 4.340 0.017 0.000 0.202 206 Q C 2.461 178.422 176.000 -0.065 0.000 0.970 206 Q CA 1.308 57.090 55.803 -0.035 0.000 0.855 206 Q CB 0.220 28.964 28.738 0.010 0.000 0.911 206 Q HN 0.339 nan 8.270 nan 0.000 0.438 207 V N 0.064 119.905 119.914 -0.121 0.000 2.358 207 V HA -0.215 3.916 4.120 0.017 0.000 0.246 207 V C 1.769 177.860 176.094 -0.004 0.000 1.047 207 V CA 1.503 63.760 62.300 -0.073 0.000 1.035 207 V CB -0.450 31.302 31.823 -0.118 0.000 0.658 207 V HN 0.287 nan 8.190 nan 0.000 0.452 208 F N 0.803 120.666 119.950 -0.146 0.000 2.163 208 F HA 0.013 4.550 4.527 0.017 0.000 0.297 208 F C 2.454 178.133 175.800 -0.202 0.000 1.094 208 F CA 0.650 58.544 58.000 -0.177 0.000 1.290 208 F CB -1.457 37.495 39.000 -0.079 0.000 1.017 208 F HN 0.109 nan 8.300 nan 0.000 0.483 209 A N 0.209 123.019 122.820 -0.016 0.000 1.892 209 A HA -0.237 4.093 4.320 0.017 0.000 0.218 209 A C 2.063 179.631 177.584 -0.027 0.000 1.188 209 A CA 2.298 54.304 52.037 -0.052 0.000 0.631 209 A CB -0.938 18.011 19.000 -0.085 0.000 0.822 209 A HN 0.279 nan 8.150 nan 0.000 0.447 210 D N -0.226 120.153 120.400 -0.036 0.000 2.117 210 D HA -0.081 4.570 4.640 0.017 0.000 0.198 210 D C 1.930 178.181 176.300 -0.082 0.000 0.982 210 D CA 0.978 54.957 54.000 -0.035 0.000 0.828 210 D CB -0.360 40.429 40.800 -0.019 0.000 0.967 210 D HN 0.449 nan 8.370 nan 0.000 0.464 211 L N 0.300 121.407 121.223 -0.193 0.000 2.083 211 L HA -0.056 4.295 4.340 0.017 0.000 0.209 211 L C 2.418 179.141 176.870 -0.246 0.000 1.083 211 L CA 1.328 55.914 54.840 -0.423 0.000 0.752 211 L CB -0.431 40.957 42.059 -1.118 0.000 0.899 211 L HN 0.089 nan 8.230 nan 0.000 0.433 212 G N -0.590 108.173 108.800 -0.062 0.000 2.511 212 G HA2 -0.081 3.889 3.960 0.017 0.000 0.217 212 G HA3 -0.081 3.889 3.960 0.017 0.000 0.217 212 G C 0.937 175.891 174.900 0.091 0.000 1.133 212 G CA -0.020 45.181 45.100 0.168 0.000 0.792 212 G HN 0.228 nan 8.290 nan 0.000 0.539 213 K N 0.000 120.423 120.400 0.038 0.000 2.780 213 K HA 0.000 4.330 4.320 0.017 0.000 0.191 213 K CA 0.000 56.307 56.287 0.034 0.000 0.838 213 K CB 0.000 32.513 32.500 0.021 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543