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 2cfh_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADEALFLLLH NEMVSGVYKS AEQGEVENGR XITKLENMGF RVGQGLIERF DATA SEQUENCE TKDTARFKDE LDIMKFICKD FWTTVFKKQI DNLRTNHQGI YVLQDNKFRL DATA SEQUENCE LTQMXXXXXY LEHASKYLAF TCGLIRGGLS NLGIKSIVTA EVSSMPACKF DATA SEQUENCE QVMIQKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 D N 1.485 121.888 120.400 0.005 0.000 2.548 3 D HA 0.156 4.796 4.640 -0.000 0.000 0.231 3 D C 1.475 177.785 176.300 0.018 0.000 1.142 3 D CA 1.138 55.140 54.000 0.003 0.000 0.866 3 D CB 0.775 41.579 40.800 0.006 0.000 1.190 3 D HN 0.640 nan 8.370 nan 0.000 0.469 4 E N 2.350 122.555 120.200 0.009 0.000 2.409 4 E HA -0.135 4.214 4.350 -0.000 0.000 0.198 4 E C 1.706 178.354 176.600 0.079 0.000 1.024 4 E CA 0.738 57.164 56.400 0.043 0.000 0.861 4 E CB -0.069 29.634 29.700 0.005 0.000 0.788 4 E HN 0.412 nan 8.360 nan 0.000 0.521 5 A N 1.724 124.569 122.820 0.041 0.000 1.940 5 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 5 A C 2.212 179.816 177.584 0.033 0.000 1.176 5 A CA 1.221 53.276 52.037 0.029 0.000 0.631 5 A CB -0.631 18.376 19.000 0.013 0.000 0.814 5 A HN 0.336 nan 8.150 nan 0.000 0.446 6 L N -2.345 118.906 121.223 0.048 0.000 2.044 6 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 6 L C 2.470 179.372 176.870 0.054 0.000 1.075 6 L CA 1.527 56.391 54.840 0.041 0.000 0.747 6 L CB -0.466 41.621 42.059 0.047 0.000 0.903 6 L HN 0.522 nan 8.230 nan 0.000 0.435 7 F N 0.680 120.604 119.950 -0.043 0.000 2.126 7 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 7 F C 2.138 177.915 175.800 -0.039 0.000 1.096 7 F CA 1.572 59.538 58.000 -0.057 0.000 1.255 7 F CB -0.175 38.771 39.000 -0.089 0.000 0.997 7 F HN -0.105 nan 8.300 nan 0.000 0.479 8 L N -0.334 120.852 121.223 -0.061 0.000 2.056 8 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 8 L C 2.458 179.253 176.870 -0.126 0.000 1.078 8 L CA 1.159 55.920 54.840 -0.132 0.000 0.749 8 L CB -0.769 41.287 42.059 -0.004 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 L N -0.876 120.299 121.223 -0.080 0.000 2.093 9 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 9 L C 2.521 179.326 176.870 -0.108 0.000 1.085 9 L CA 0.968 55.770 54.840 -0.063 0.000 0.755 9 L CB -0.414 41.623 42.059 -0.037 0.000 0.904 9 L HN 0.292 nan 8.230 nan 0.000 0.435 10 L N -0.615 120.510 121.223 -0.164 0.000 2.017 10 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 10 L C 2.796 179.498 176.870 -0.279 0.000 1.073 10 L CA 1.577 56.300 54.840 -0.194 0.000 0.745 10 L CB -0.622 41.326 42.059 -0.185 0.000 0.894 10 L HN 0.465 nan 8.230 nan 0.000 0.432 11 H N 0.065 118.811 119.070 -0.540 0.000 2.290 11 H HA -0.259 4.297 4.556 -0.000 0.000 0.298 11 H C 1.999 177.167 175.328 -0.266 0.000 1.087 11 H CA 2.428 58.136 56.048 -0.567 0.000 1.291 11 H CB -0.061 29.236 29.762 -0.775 0.000 1.369 11 H HN 0.391 nan 8.280 nan 0.000 0.492 12 N N 0.409 119.079 118.700 -0.049 0.000 2.104 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 12 N C 1.999 177.473 175.510 -0.060 0.000 1.024 12 N CA 1.776 54.867 53.050 0.068 0.000 0.853 12 N CB -0.197 38.379 38.487 0.149 0.000 1.008 12 N HN 0.317 nan 8.380 nan 0.000 0.424 13 E N -0.027 120.111 120.200 -0.104 0.000 2.106 13 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 13 E C 1.926 178.423 176.600 -0.172 0.000 0.984 13 E CA 1.246 57.579 56.400 -0.111 0.000 0.806 13 E CB -0.184 29.454 29.700 -0.102 0.000 0.750 13 E HN 0.485 nan 8.360 nan 0.000 0.458 14 M N -0.752 118.712 119.600 -0.228 0.000 2.132 14 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 14 M C 2.130 178.308 176.300 -0.204 0.000 1.065 14 M CA 1.109 56.278 55.300 -0.218 0.000 1.122 14 M CB -0.099 32.391 32.600 -0.184 0.000 1.365 14 M HN 0.040 nan 8.290 nan 0.000 0.411 15 V N 0.078 119.788 119.914 -0.340 0.000 2.358 15 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 15 V C 2.364 178.302 176.094 -0.260 0.000 1.047 15 V CA 2.172 64.233 62.300 -0.399 0.000 1.035 15 V CB -0.668 30.636 31.823 -0.866 0.000 0.658 15 V HN 0.583 nan 8.190 nan 0.000 0.452 16 S N -0.824 114.776 115.700 -0.166 0.000 2.524 16 S HA 0.226 4.695 4.470 -0.000 0.000 0.216 16 S C 1.328 175.891 174.600 -0.063 0.000 0.987 16 S CA 0.558 58.732 58.200 -0.044 0.000 0.909 16 S CB 0.510 63.766 63.200 0.093 0.000 0.781 16 S HN 0.520 nan 8.310 nan 0.000 0.521 17 G N 1.842 110.575 108.800 -0.111 0.000 2.930 17 G HA2 0.313 4.273 3.960 -0.000 0.000 0.209 17 G HA3 0.313 4.273 3.960 -0.000 0.000 0.209 17 G C 1.123 175.908 174.900 -0.190 0.000 2.018 17 G CA 0.263 45.287 45.100 -0.127 0.000 0.751 17 G HN 0.336 nan 8.290 nan 0.000 0.770 18 V N -0.089 119.636 119.914 -0.315 0.000 2.277 18 V HA -0.219 3.900 4.120 -0.000 0.000 0.253 18 V C 1.802 177.597 176.094 -0.499 0.000 1.067 18 V CA 1.708 63.680 62.300 -0.547 0.000 1.047 18 V CB -1.048 30.105 31.823 -1.116 0.000 0.649 18 V HN 0.460 nan 8.190 nan 0.000 0.447 19 Y N -0.099 120.149 120.300 -0.087 0.000 2.734 19 Y HA 0.469 5.019 4.550 -0.000 0.000 0.278 19 Y C 0.787 176.620 175.900 -0.111 0.000 1.108 19 Y CA -1.363 56.686 58.100 -0.085 0.000 1.211 19 Y CB -0.119 38.295 38.460 -0.076 0.000 1.182 19 Y HN 0.200 nan 8.280 nan 0.000 0.547 20 K N 1.171 121.555 120.400 -0.027 0.000 2.276 20 K HA 0.272 4.592 4.320 -0.000 0.000 0.283 20 K C 0.372 176.940 176.600 -0.054 0.000 1.044 20 K CA -0.097 56.144 56.287 -0.077 0.000 0.944 20 K CB 0.784 33.216 32.500 -0.114 0.000 1.012 20 K HN 0.156 nan 8.250 nan 0.000 0.472 21 S N 2.987 118.646 115.700 -0.067 0.000 2.528 21 S HA 0.172 4.641 4.470 -0.000 0.000 0.277 21 S C 0.935 175.492 174.600 -0.072 0.000 1.297 21 S CA -0.209 57.962 58.200 -0.049 0.000 1.052 21 S CB 0.936 64.113 63.200 -0.039 0.000 0.917 21 S HN 0.684 nan 8.310 nan 0.000 0.492 22 A N 3.966 126.760 122.820 -0.043 0.000 2.248 22 A HA 0.122 4.441 4.320 -0.000 0.000 0.210 22 A C 0.811 178.378 177.584 -0.029 0.000 1.174 22 A CA 0.714 52.729 52.037 -0.037 0.000 0.750 22 A CB -0.531 18.457 19.000 -0.021 0.000 0.780 22 A HN 0.991 nan 8.150 nan 0.000 0.478 23 E N -1.263 118.918 120.200 -0.031 0.000 2.513 23 E HA -0.302 4.048 4.350 -0.000 0.000 0.257 23 E C 0.698 177.294 176.600 -0.006 0.000 1.098 23 E CA 0.970 57.359 56.400 -0.018 0.000 0.752 23 E CB -2.053 27.639 29.700 -0.013 0.000 1.324 23 E HN 0.920 nan 8.360 nan 0.000 0.403 24 Q N -0.046 119.750 119.800 -0.007 0.000 2.167 24 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 24 Q C 1.012 177.012 176.000 -0.000 0.000 0.970 24 Q CA 1.549 57.351 55.803 -0.002 0.000 0.855 24 Q CB 0.312 29.049 28.738 -0.002 0.000 0.911 24 Q HN 0.447 nan 8.270 nan 0.000 0.438 25 G N -1.426 107.373 108.800 -0.000 0.000 2.320 25 G HA2 0.002 3.962 3.960 -0.000 0.000 0.296 25 G HA3 0.002 3.962 3.960 -0.000 0.000 0.296 25 G C -0.808 174.093 174.900 0.001 0.000 1.306 25 G CA -0.460 44.641 45.100 0.001 0.000 0.836 25 G HN 0.111 nan 8.290 nan 0.000 0.517 26 E N -0.882 119.320 120.200 0.002 0.000 2.085 26 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 26 E C 2.614 179.214 176.600 0.000 0.000 0.994 26 E CA 1.556 57.957 56.400 0.002 0.000 0.801 26 E CB -0.054 29.648 29.700 0.002 0.000 0.743 26 E HN 0.248 nan 8.360 nan 0.000 0.453 27 V N 1.378 121.292 119.914 -0.001 0.000 2.332 27 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 27 V C 2.361 178.454 176.094 -0.002 0.000 1.055 27 V CA 2.065 64.363 62.300 -0.002 0.000 1.038 27 V CB -0.466 31.356 31.823 -0.002 0.000 0.651 27 V HN 0.314 nan 8.190 nan 0.000 0.450 28 E N 0.476 120.676 120.200 -0.001 0.000 2.047 28 E HA -0.231 4.118 4.350 -0.000 0.000 0.191 28 E C 2.046 178.645 176.600 -0.001 0.000 0.987 28 E CA 1.721 58.122 56.400 0.001 0.000 0.799 28 E CB -0.192 29.508 29.700 0.001 0.000 0.752 28 E HN 0.770 nan 8.360 nan 0.000 0.449 29 N N -0.190 118.509 118.700 -0.002 0.000 2.069 29 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 29 N C 2.004 177.512 175.510 -0.002 0.000 1.031 29 N CA 0.865 53.913 53.050 -0.002 0.000 0.852 29 N CB -0.360 38.128 38.487 0.002 0.000 1.018 29 N HN 0.195 nan 8.380 nan 0.000 0.423 30 G N 1.793 110.591 108.800 -0.003 0.000 2.446 30 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 30 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 30 G C 0.925 175.815 174.900 -0.016 0.000 1.168 30 G CA 0.474 45.570 45.100 -0.006 0.000 0.771 30 G HN 0.207 nan 8.290 nan 0.000 0.551 34 T N 1.891 116.417 114.554 -0.048 0.000 2.821 34 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 34 T C 1.725 176.364 174.700 -0.101 0.000 1.046 34 T CA 1.455 63.520 62.100 -0.057 0.000 1.139 34 T CB 0.019 68.852 68.868 -0.058 0.000 0.871 34 T HN 0.232 nan 8.240 nan 0.000 0.454 35 K N 0.698 120.977 120.400 -0.201 0.000 2.057 35 K HA 0.035 4.354 4.320 -0.000 0.000 0.207 35 K C 2.192 178.635 176.600 -0.261 0.000 1.049 35 K CA 1.002 57.069 56.287 -0.366 0.000 0.931 35 K CB -0.298 31.701 32.500 -0.834 0.000 0.714 35 K HN 0.289 nan 8.250 nan 0.000 0.440 36 L N 0.836 121.962 121.223 -0.161 0.000 2.027 36 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 36 L C 2.720 179.710 176.870 0.200 0.000 1.074 36 L CA 1.142 56.036 54.840 0.090 0.000 0.745 36 L CB -0.408 41.716 42.059 0.107 0.000 0.898 36 L HN 0.258 nan 8.230 nan 0.000 0.433 37 E N 0.774 121.040 120.200 0.110 0.000 2.077 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 37 E C 1.789 178.437 176.600 0.081 0.000 0.989 37 E CA 1.402 57.865 56.400 0.105 0.000 0.800 37 E CB -0.115 29.633 29.700 0.080 0.000 0.746 37 E HN 0.571 nan 8.360 nan 0.000 0.452 38 N N -0.148 118.580 118.700 0.046 0.000 2.104 38 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 38 N C 2.162 177.753 175.510 0.135 0.000 1.024 38 N CA 1.343 54.428 53.050 0.059 0.000 0.853 38 N CB -0.133 38.348 38.487 -0.010 0.000 1.008 38 N HN 0.186 nan 8.380 nan 0.000 0.424 39 M N 0.431 120.113 119.600 0.136 0.000 2.108 39 M HA -0.116 4.363 4.480 -0.000 0.000 0.261 39 M C 2.419 178.778 176.300 0.098 0.000 1.066 39 M CA 1.500 56.935 55.300 0.225 0.000 1.107 39 M CB -0.570 32.264 32.600 0.391 0.000 1.356 39 M HN 0.280 nan 8.290 nan 0.000 0.406 40 G N -0.385 108.295 108.800 -0.199 0.000 2.422 40 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.218 40 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.218 40 G C 1.325 176.067 174.900 -0.263 0.000 1.146 40 G CA 0.424 45.014 45.100 -0.851 0.000 0.769 40 G HN 0.424 nan 8.290 nan 0.000 0.547 41 F N 1.431 121.289 119.950 -0.152 0.000 2.134 41 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 41 F C 2.817 178.602 175.800 -0.026 0.000 1.097 41 F CA 1.571 59.534 58.000 -0.061 0.000 1.264 41 F CB -0.009 38.974 39.000 -0.029 0.000 1.001 41 F HN 0.003 nan 8.300 nan 0.000 0.479 42 R N -0.126 120.439 120.500 0.108 0.000 2.075 42 R HA -0.105 4.234 4.340 -0.000 0.000 0.232 42 R C 2.184 178.468 176.300 -0.027 0.000 1.126 42 R CA 1.608 57.733 56.100 0.042 0.000 0.963 42 R CB -0.879 29.505 30.300 0.140 0.000 0.858 42 R HN 0.245 nan 8.270 nan 0.000 0.435 43 V N 0.003 119.919 119.914 0.002 0.000 2.407 43 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 43 V C 2.235 178.323 176.094 -0.009 0.000 1.055 43 V CA 2.100 64.416 62.300 0.027 0.000 1.049 43 V CB -0.999 30.889 31.823 0.108 0.000 0.662 43 V HN 0.585 nan 8.190 nan 0.000 0.455 44 G N -0.947 107.822 108.800 -0.052 0.000 2.433 44 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 44 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 44 G C 1.449 176.360 174.900 0.018 0.000 1.186 44 G CA 0.829 45.982 45.100 0.089 0.000 0.779 44 G HN 0.526 nan 8.290 nan 0.000 0.543 45 Q N -0.029 119.646 119.800 -0.209 0.000 2.096 45 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 45 Q C 2.798 178.771 176.000 -0.046 0.000 0.993 45 Q CA 1.470 57.162 55.803 -0.185 0.000 0.862 45 Q CB -0.499 28.079 28.738 -0.267 0.000 0.915 45 Q HN 0.476 nan 8.270 nan 0.000 0.416 46 G N 0.369 109.156 108.800 -0.021 0.000 2.421 46 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 46 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 46 G C 1.396 176.315 174.900 0.032 0.000 1.143 46 G CA 0.223 45.323 45.100 -0.001 0.000 0.784 46 G HN 0.148 nan 8.290 nan 0.000 0.541 47 L N 0.447 121.735 121.223 0.108 0.000 2.083 47 L HA -0.055 4.284 4.340 -0.000 0.000 0.209 47 L C 2.747 179.821 176.870 0.339 0.000 1.083 47 L CA 0.402 55.389 54.840 0.245 0.000 0.752 47 L CB -0.339 41.824 42.059 0.172 0.000 0.899 47 L HN 0.104 nan 8.230 nan 0.000 0.433 48 I N 0.091 120.838 120.570 0.296 0.000 2.142 48 I HA -0.259 3.910 4.170 -0.000 0.000 0.240 48 I C 2.498 178.682 176.117 0.112 0.000 1.078 48 I CA 1.533 62.979 61.300 0.244 0.000 1.343 48 I CB -0.989 37.081 38.000 0.117 0.000 1.046 48 I HN 0.349 nan 8.210 nan 0.000 0.405 49 E N 0.091 120.311 120.200 0.033 0.000 2.097 49 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 49 E C 2.303 178.854 176.600 -0.081 0.000 1.000 49 E CA 1.615 58.000 56.400 -0.025 0.000 0.804 49 E CB -0.066 29.608 29.700 -0.043 0.000 0.740 49 E HN 0.209 nan 8.360 nan 0.000 0.454 50 R N 0.050 120.453 120.500 -0.161 0.000 2.062 50 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 50 R C 1.149 177.124 176.300 -0.541 0.000 1.125 50 R CA 1.373 57.197 56.100 -0.459 0.000 0.966 50 R CB -0.157 29.682 30.300 -0.767 0.000 0.861 50 R HN 0.079 nan 8.270 nan 0.000 0.433 51 F N -0.561 119.432 119.950 0.071 0.000 2.668 51 F HA 0.386 4.912 4.527 -0.001 0.000 0.301 51 F C -0.290 175.597 175.800 0.145 0.000 1.106 51 F CA -0.162 57.896 58.000 0.097 0.000 1.289 51 F CB 0.995 40.057 39.000 0.103 0.000 1.006 51 F HN -0.186 nan 8.300 nan 0.000 0.535 52 T N -0.680 113.999 114.554 0.207 0.000 3.751 52 T HA 0.063 4.413 4.350 -0.000 0.000 0.240 52 T C 0.485 175.207 174.700 0.037 0.000 1.004 52 T CA -0.534 61.655 62.100 0.148 0.000 1.645 52 T CB 0.345 69.332 68.868 0.198 0.000 0.763 52 T HN 0.050 nan 8.240 nan 0.000 0.625 53 K N 1.593 121.996 120.400 0.004 0.000 2.520 53 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 53 K C -0.625 175.938 176.600 -0.062 0.000 1.035 53 K CA 0.124 56.395 56.287 -0.028 0.000 1.188 53 K CB 0.060 32.542 32.500 -0.030 0.000 0.894 53 K HN 0.394 nan 8.250 nan 0.000 0.497 54 D N -0.071 120.266 120.400 -0.104 0.000 2.973 54 D HA 0.042 4.681 4.640 -0.000 0.000 0.263 54 D C 0.352 176.460 176.300 -0.320 0.000 1.266 54 D CA -0.098 53.780 54.000 -0.204 0.000 0.975 54 D CB 1.369 42.026 40.800 -0.239 0.000 1.032 54 D HN -0.123 nan 8.370 nan 0.000 0.510 55 T N -0.100 114.361 114.554 -0.155 0.000 2.951 55 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 55 T C 2.141 176.788 174.700 -0.088 0.000 1.073 55 T CA 0.970 63.035 62.100 -0.059 0.000 1.134 55 T CB 0.072 68.939 68.868 -0.001 0.000 0.884 55 T HN 0.438 nan 8.240 nan 0.000 0.479 56 A N 2.302 125.043 122.820 -0.132 0.000 1.969 56 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 56 A C 2.107 179.593 177.584 -0.164 0.000 1.169 56 A CA 0.867 52.838 52.037 -0.109 0.000 0.635 56 A CB -0.170 18.777 19.000 -0.089 0.000 0.810 56 A HN 0.408 nan 8.150 nan 0.000 0.445 57 R N -1.208 119.088 120.500 -0.341 0.000 2.356 57 R HA 0.219 4.559 4.340 -0.000 0.000 0.234 57 R C 0.489 176.542 176.300 -0.411 0.000 0.929 57 R CA 0.017 55.910 56.100 -0.345 0.000 1.084 57 R CB -0.701 29.408 30.300 -0.319 0.000 1.105 57 R HN 0.479 nan 8.270 nan 0.000 0.515 58 F N 1.694 121.602 119.950 -0.071 0.000 2.188 58 F HA 0.172 4.699 4.527 -0.000 0.000 0.289 58 F C 1.324 177.105 175.800 -0.032 0.000 1.082 58 F CA -0.046 57.918 58.000 -0.059 0.000 1.282 58 F CB -0.337 38.601 39.000 -0.103 0.000 1.060 58 F HN -0.050 nan 8.300 nan 0.000 0.493 59 K N 2.218 122.709 120.400 0.151 0.000 3.451 59 K HA -0.256 4.064 4.320 -0.000 0.000 0.273 59 K C -1.324 175.326 176.600 0.084 0.000 0.944 59 K CA 1.022 57.358 56.287 0.080 0.000 0.734 59 K CB -1.928 30.595 32.500 0.038 0.000 1.437 59 K HN 0.833 nan 8.250 nan 0.000 0.454 60 D N -2.986 117.468 120.400 0.090 0.000 4.073 60 D HA -0.097 4.542 4.640 -0.000 0.000 0.310 60 D C 0.277 176.603 176.300 0.042 0.000 1.099 60 D CA 0.157 54.194 54.000 0.061 0.000 0.966 60 D CB -0.265 40.572 40.800 0.061 0.000 2.525 60 D HN 0.132 nan 8.370 nan 0.000 0.577 61 E N -0.390 119.831 120.200 0.035 0.000 2.049 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 61 E C 1.767 178.339 176.600 -0.046 0.000 1.007 61 E CA 1.294 57.693 56.400 -0.001 0.000 0.809 61 E CB -0.024 29.727 29.700 0.085 0.000 0.749 61 E HN 0.434 nan 8.360 nan 0.000 0.450 62 L N 1.401 122.657 121.223 0.054 0.000 2.083 62 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 62 L C 1.906 178.790 176.870 0.023 0.000 1.083 62 L CA 1.639 56.517 54.840 0.063 0.000 0.752 62 L CB -1.056 41.093 42.059 0.152 0.000 0.899 62 L HN 0.270 nan 8.230 nan 0.000 0.433 63 D N -0.235 120.196 120.400 0.052 0.000 2.144 63 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 63 D C 2.327 178.635 176.300 0.012 0.000 0.978 63 D CA 0.983 55.044 54.000 0.101 0.000 0.833 63 D CB 0.166 41.079 40.800 0.188 0.000 0.961 63 D HN 0.335 nan 8.370 nan 0.000 0.470 64 I N 0.719 121.205 120.570 -0.140 0.000 2.202 64 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 64 I C 2.338 178.299 176.117 -0.260 0.000 1.091 64 I CA 0.715 61.790 61.300 -0.375 0.000 1.368 64 I CB -0.121 37.659 38.000 -0.368 0.000 1.058 64 I HN -0.054 nan 8.210 nan 0.000 0.410 65 M N 0.440 119.868 119.600 -0.285 0.000 2.159 65 M HA -0.188 4.291 4.480 -0.000 0.000 0.263 65 M C 2.176 178.378 176.300 -0.163 0.000 1.063 65 M CA 1.680 56.780 55.300 -0.333 0.000 1.110 65 M CB -1.193 31.006 32.600 -0.668 0.000 1.374 65 M HN 0.154 nan 8.290 nan 0.000 0.411 66 K N -0.559 119.795 120.400 -0.077 0.000 2.063 66 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 66 K C 1.935 178.562 176.600 0.044 0.000 1.048 66 K CA 1.473 57.763 56.287 0.005 0.000 0.928 66 K CB -0.469 32.070 32.500 0.064 0.000 0.713 66 K HN 0.205 nan 8.250 nan 0.000 0.442 67 F N 1.954 121.860 119.950 -0.073 0.000 2.095 67 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 67 F C 1.854 177.660 175.800 0.009 0.000 1.104 67 F CA 1.281 59.267 58.000 -0.024 0.000 1.232 67 F CB -0.116 38.745 39.000 -0.231 0.000 0.987 67 F HN -0.107 nan 8.300 nan 0.000 0.475 68 I N 0.198 120.692 120.570 -0.128 0.000 2.208 68 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 68 I C 2.664 178.794 176.117 0.021 0.000 1.097 68 I CA 1.264 62.496 61.300 -0.113 0.000 1.363 68 I CB -1.887 36.051 38.000 -0.104 0.000 1.051 68 I HN 0.317 nan 8.210 nan 0.000 0.413 69 C N 0.556 119.818 119.300 -0.062 0.000 2.432 69 C HA -0.107 4.352 4.460 -0.000 0.000 0.280 69 C C 2.990 177.963 174.990 -0.029 0.000 1.353 69 C CA 1.545 60.507 59.018 -0.094 0.000 1.766 69 C CB -1.151 26.514 27.740 -0.125 0.000 1.924 69 C HN 0.649 nan 8.230 nan 0.000 0.509 70 K N -0.083 120.292 120.400 -0.042 0.000 2.267 70 K HA 0.075 4.395 4.320 -0.000 0.000 0.213 70 K C 1.545 178.105 176.600 -0.066 0.000 1.060 70 K CA 1.151 57.424 56.287 -0.022 0.000 0.935 70 K CB -0.852 31.645 32.500 -0.004 0.000 1.096 70 K HN 0.285 nan 8.250 nan 0.000 0.468 71 D N -0.334 119.915 120.400 -0.252 0.000 2.137 71 D HA 0.054 4.694 4.640 -0.000 0.000 0.202 71 D C 1.717 177.815 176.300 -0.337 0.000 0.970 71 D CA 0.768 54.568 54.000 -0.333 0.000 0.837 71 D CB -0.213 40.305 40.800 -0.470 0.000 0.981 71 D HN 0.306 nan 8.370 nan 0.000 0.475 72 F N 0.333 119.881 119.950 -0.668 0.000 2.128 72 F HA -0.074 4.452 4.527 -0.000 0.000 0.295 72 F C 2.263 177.979 175.800 -0.140 0.000 1.100 72 F CA 1.153 58.924 58.000 -0.382 0.000 1.260 72 F CB -0.192 38.626 39.000 -0.304 0.000 1.009 72 F HN 0.015 nan 8.300 nan 0.000 0.476 73 W N 0.904 122.184 121.300 -0.033 0.000 2.338 73 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 73 W C 2.152 178.634 176.519 -0.062 0.000 1.212 73 W CA 2.211 59.579 57.345 0.039 0.000 1.264 73 W CB -0.672 28.851 29.460 0.105 0.000 1.142 73 W HN -0.020 nan 8.180 nan 0.000 0.512 74 T N -0.285 114.303 114.554 0.056 0.000 2.867 74 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 74 T C 1.557 176.116 174.700 -0.235 0.000 1.057 74 T CA 2.016 64.087 62.100 -0.048 0.000 1.136 74 T CB -0.486 68.358 68.868 -0.041 0.000 0.874 74 T HN 0.051 nan 8.240 nan 0.000 0.466 75 T N 1.644 115.974 114.554 -0.374 0.000 2.746 75 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 75 T C 2.130 176.442 174.700 -0.647 0.000 1.039 75 T CA 1.013 62.781 62.100 -0.553 0.000 1.142 75 T CB -0.313 68.162 68.868 -0.655 0.000 0.866 75 T HN 0.204 nan 8.240 nan 0.000 0.444 76 V N -0.379 119.045 119.914 -0.818 0.000 2.500 76 V HA 0.142 4.261 4.120 -0.000 0.000 0.243 76 V C 1.374 176.782 176.094 -1.143 0.000 1.039 76 V CA 1.196 62.790 62.300 -1.177 0.000 1.053 76 V CB -0.358 30.462 31.823 -1.673 0.000 0.695 76 V HN 0.400 nan 8.190 nan 0.000 0.463 77 F N -0.936 118.742 119.950 -0.454 0.000 2.729 77 F HA 0.456 4.983 4.527 -0.001 0.000 0.315 77 F C 1.020 176.730 175.800 -0.151 0.000 1.102 77 F CA -0.664 57.153 58.000 -0.306 0.000 1.204 77 F CB 0.190 38.980 39.000 -0.350 0.000 1.052 77 F HN -0.082 nan 8.300 nan 0.000 0.551 78 K N 0.917 121.289 120.400 -0.047 0.000 3.341 78 K HA -0.236 4.084 4.320 -0.000 0.000 0.305 78 K C -0.294 176.337 176.600 0.052 0.000 1.270 78 K CA 1.124 57.395 56.287 -0.027 0.000 0.897 78 K CB -1.377 31.102 32.500 -0.034 0.000 1.264 78 K HN 0.638 nan 8.250 nan 0.000 0.468 79 K N -1.718 118.767 120.400 0.142 0.000 2.578 79 K HA 0.448 4.767 4.320 -0.000 0.000 0.287 79 K C -0.898 175.873 176.600 0.284 0.000 1.010 79 K CA -1.275 55.117 56.287 0.175 0.000 0.889 79 K CB 1.245 33.852 32.500 0.178 0.000 1.514 79 K HN -0.056 nan 8.250 nan 0.000 0.424 80 Q N 0.950 120.858 119.800 0.180 0.000 2.199 80 Q HA 0.390 4.729 4.340 -0.000 0.000 0.232 80 Q C 0.387 176.385 176.000 -0.003 0.000 0.969 80 Q CA -1.207 54.672 55.803 0.126 0.000 0.925 80 Q CB 0.872 29.633 28.738 0.038 0.000 1.198 80 Q HN 0.474 nan 8.270 nan 0.000 0.494 81 I N -0.600 119.801 120.570 -0.283 0.000 2.882 81 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 81 I C 0.298 176.302 176.117 -0.189 0.000 1.139 81 I CA 0.066 61.098 61.300 -0.446 0.000 1.379 81 I CB 0.132 37.701 38.000 -0.719 0.000 1.410 81 I HN 0.655 nan 8.210 nan 0.000 0.594 82 D N 2.519 122.834 120.400 -0.142 0.000 2.240 82 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 82 D C 0.051 176.312 176.300 -0.065 0.000 0.963 82 D CA 1.225 55.185 54.000 -0.067 0.000 0.863 82 D CB 0.319 41.099 40.800 -0.033 0.000 0.973 82 D HN 0.616 nan 8.370 nan 0.000 0.501 83 N N -0.292 118.356 118.700 -0.088 0.000 2.324 83 N HA 0.317 5.056 4.740 -0.000 0.000 0.285 83 N C -1.805 173.658 175.510 -0.078 0.000 1.076 83 N CA -0.571 52.440 53.050 -0.065 0.000 0.864 83 N CB 2.637 41.097 38.487 -0.044 0.000 1.632 83 N HN -0.137 nan 8.380 nan 0.000 0.478 84 L N 2.137 123.330 121.223 -0.051 0.000 2.298 84 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 84 L C -0.785 176.084 176.870 -0.002 0.000 1.013 84 L CA -0.198 54.628 54.840 -0.023 0.000 0.824 84 L CB 0.521 42.575 42.059 -0.008 0.000 1.221 84 L HN 0.493 nan 8.230 nan 0.000 0.418 85 R N 2.717 123.215 120.500 -0.004 0.000 2.778 85 R HA 0.785 5.125 4.340 -0.000 0.000 0.277 85 R C -0.861 175.386 176.300 -0.089 0.000 0.977 85 R CA -0.872 55.201 56.100 -0.045 0.000 0.950 85 R CB 2.189 32.456 30.300 -0.055 0.000 1.165 85 R HN 0.631 nan 8.270 nan 0.000 0.474 86 T N -0.086 114.328 114.554 -0.234 0.000 2.894 86 T HA 0.146 4.495 4.350 -0.000 0.000 0.309 86 T C -0.246 174.168 174.700 -0.478 0.000 1.208 86 T CA -0.765 61.039 62.100 -0.492 0.000 1.016 86 T CB 1.081 69.486 68.868 -0.771 0.000 1.192 86 T HN 0.770 nan 8.240 nan 0.000 0.491 87 N N 1.563 119.997 118.700 -0.443 0.000 2.299 87 N HA 0.067 4.807 4.740 -0.000 0.000 0.187 87 N C 0.438 175.840 175.510 -0.180 0.000 1.099 87 N CA 0.292 53.187 53.050 -0.259 0.000 0.867 87 N CB -0.352 38.040 38.487 -0.158 0.000 0.974 87 N HN 0.779 nan 8.380 nan 0.000 0.477 88 H N -0.475 118.457 119.070 -0.229 0.000 2.992 88 H HA -0.138 4.417 4.556 -0.000 0.000 0.266 88 H C -0.631 174.625 175.328 -0.120 0.000 1.200 88 H CA 1.147 57.099 56.048 -0.160 0.000 1.135 88 H CB -1.861 27.853 29.762 -0.079 0.000 1.282 88 H HN 0.606 nan 8.280 nan 0.000 0.351 89 Q N -0.726 119.026 119.800 -0.081 0.000 2.088 89 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 89 Q C 1.343 177.306 176.000 -0.061 0.000 0.854 89 Q CA 0.376 56.154 55.803 -0.041 0.000 1.104 89 Q CB 1.499 30.218 28.738 -0.031 0.000 1.251 89 Q HN 0.563 nan 8.270 nan 0.000 0.436 90 G N 0.760 109.497 108.800 -0.105 0.000 2.232 90 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 90 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 90 G C 0.142 175.005 174.900 -0.063 0.000 0.996 90 G CA -0.499 44.589 45.100 -0.021 0.000 0.626 90 G HN 0.322 nan 8.290 nan 0.000 0.509 91 I N 1.103 121.542 120.570 -0.219 0.000 2.353 91 I HA 0.578 4.748 4.170 -0.000 0.000 0.293 91 I C -0.281 175.597 176.117 -0.399 0.000 0.992 91 I CA -0.971 60.231 61.300 -0.164 0.000 1.268 91 I CB 0.997 38.931 38.000 -0.110 0.000 1.387 91 I HN 0.059 nan 8.210 nan 0.000 0.478 92 Y N 4.436 124.711 120.300 -0.040 0.000 2.462 92 Y HA 0.578 5.128 4.550 -0.000 0.000 0.346 92 Y C -0.335 175.542 175.900 -0.039 0.000 0.976 92 Y CA -0.973 57.094 58.100 -0.055 0.000 1.044 92 Y CB 2.115 40.544 38.460 -0.051 0.000 1.230 92 Y HN 0.112 nan 8.280 nan 0.000 0.455 93 V N 4.317 124.285 119.914 0.089 0.000 2.444 93 V HA 0.417 4.536 4.120 -0.000 0.000 0.294 93 V C -0.996 175.109 176.094 0.018 0.000 1.022 93 V CA -0.764 61.562 62.300 0.043 0.000 0.850 93 V CB 1.422 33.242 31.823 -0.005 0.000 0.992 93 V HN 0.447 nan 8.190 nan 0.000 0.426 94 L N 4.404 125.635 121.223 0.013 0.000 2.294 94 L HA 0.496 4.836 4.340 -0.000 0.000 0.283 94 L C 0.048 176.875 176.870 -0.073 0.000 1.015 94 L CA 0.247 55.030 54.840 -0.095 0.000 0.831 94 L CB 1.436 43.370 42.059 -0.208 0.000 1.217 94 L HN 0.718 nan 8.230 nan 0.000 0.420 95 Q N 2.431 122.164 119.800 -0.112 0.000 2.278 95 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 95 Q C -1.185 174.747 176.000 -0.112 0.000 0.928 95 Q CA -0.477 55.281 55.803 -0.075 0.000 0.932 95 Q CB 1.278 29.982 28.738 -0.057 0.000 1.221 95 Q HN 0.471 nan 8.270 nan 0.000 0.434 96 D N 3.268 123.657 120.400 -0.018 0.000 2.440 96 D HA 0.172 4.811 4.640 -0.000 0.000 0.239 96 D C 0.025 176.390 176.300 0.107 0.000 1.084 96 D CA -0.400 53.638 54.000 0.064 0.000 0.843 96 D CB 1.087 42.060 40.800 0.289 0.000 1.097 96 D HN 0.551 nan 8.370 nan 0.000 0.531 97 N N 2.413 121.157 118.700 0.073 0.000 2.270 97 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 97 N C -0.086 175.479 175.510 0.091 0.000 1.016 97 N CA 0.938 54.025 53.050 0.063 0.000 0.870 97 N CB 0.295 38.804 38.487 0.037 0.000 0.979 97 N HN 0.422 nan 8.380 nan 0.000 0.431 98 K N 0.729 121.202 120.400 0.122 0.000 2.679 98 K HA 0.147 4.467 4.320 -0.000 0.000 0.188 98 K C -0.982 175.721 176.600 0.172 0.000 1.055 98 K CA -0.637 55.721 56.287 0.119 0.000 1.006 98 K CB 0.143 32.688 32.500 0.074 0.000 1.317 98 K HN -0.081 nan 8.250 nan 0.000 0.584 99 F N 3.627 123.609 119.950 0.053 0.000 2.506 99 F HA 0.072 4.599 4.527 -0.000 0.000 0.371 99 F C 1.331 177.139 175.800 0.014 0.000 1.078 99 F CA -0.431 57.595 58.000 0.044 0.000 1.195 99 F CB 0.597 39.669 39.000 0.120 0.000 1.099 99 F HN 0.234 nan 8.300 nan 0.000 0.548 100 R N 4.939 125.041 120.500 -0.664 0.000 2.189 100 R HA -0.049 4.290 4.340 -0.000 0.000 0.223 100 R C 1.572 177.628 176.300 -0.406 0.000 1.092 100 R CA 0.904 56.775 56.100 -0.382 0.000 0.989 100 R CB -0.327 29.875 30.300 -0.164 0.000 0.876 100 R HN 0.676 nan 8.270 nan 0.000 0.457 101 L N 0.660 121.400 121.223 -0.805 0.000 2.591 101 L HA 0.128 4.468 4.340 -0.000 0.000 0.228 101 L C 0.781 177.607 176.870 -0.074 0.000 1.133 101 L CA 0.129 54.746 54.840 -0.372 0.000 0.880 101 L CB 0.019 41.832 42.059 -0.410 0.000 1.033 101 L HN -0.033 nan 8.230 nan 0.000 0.450 102 L N 0.050 121.221 121.223 -0.087 0.000 2.923 102 L HA 0.202 4.542 4.340 -0.000 0.000 0.231 102 L C 0.561 177.398 176.870 -0.055 0.000 1.300 102 L CA 0.006 54.830 54.840 -0.027 0.000 1.184 102 L CB 0.111 42.234 42.059 0.108 0.000 1.511 102 L HN 0.027 nan 8.230 nan 0.000 0.448 103 T N -2.843 111.665 114.554 -0.076 0.000 2.993 103 T HA 0.032 4.382 4.350 -0.000 0.000 0.260 103 T C 0.925 175.584 174.700 -0.068 0.000 0.939 103 T CA -0.200 61.864 62.100 -0.060 0.000 0.886 103 T CB 0.429 69.267 68.868 -0.051 0.000 1.209 103 T HN 0.130 nan 8.240 nan 0.000 0.518 104 Q N 2.709 122.473 119.800 -0.061 0.000 2.780 104 Q HA 0.187 4.527 4.340 -0.000 0.000 0.234 104 Q C -0.054 175.901 176.000 -0.076 0.000 1.355 104 Q CA 0.199 55.980 55.803 -0.037 0.000 0.919 104 Q CB -0.116 28.651 28.738 0.049 0.000 1.645 104 Q HN 0.353 nan 8.270 nan 0.000 0.568 112 L N 4.192 125.250 121.223 -0.275 0.000 2.891 112 L HA -0.080 4.259 4.340 -0.000 0.000 0.290 112 L C 1.054 177.687 176.870 -0.395 0.000 1.093 112 L CA 0.667 55.212 54.840 -0.491 0.000 1.108 112 L CB 0.117 42.082 42.059 -0.157 0.000 1.488 112 L HN 0.595 nan 8.230 nan 0.000 0.447 113 E N 1.467 121.315 120.200 -0.587 0.000 2.023 113 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 113 E C 0.866 177.289 176.600 -0.294 0.000 1.003 113 E CA 1.371 57.489 56.400 -0.470 0.000 0.809 113 E CB 0.059 29.356 29.700 -0.671 0.000 0.755 113 E HN 0.701 nan 8.360 nan 0.000 0.449 114 H N -0.496 118.580 119.070 0.010 0.000 2.592 114 H HA 0.290 4.845 4.556 -0.001 0.000 0.291 114 H C 1.433 176.906 175.328 0.243 0.000 1.052 114 H CA 0.497 56.614 56.048 0.116 0.000 1.175 114 H CB -0.135 29.712 29.762 0.142 0.000 1.378 114 H HN 0.148 nan 8.280 nan 0.000 0.576 115 A N 1.380 124.328 122.820 0.213 0.000 2.042 115 A HA -0.251 4.068 4.320 -0.000 0.000 0.222 115 A C 2.585 180.371 177.584 0.337 0.000 1.167 115 A CA 1.934 54.123 52.037 0.253 0.000 0.649 115 A CB -0.471 18.574 19.000 0.076 0.000 0.809 115 A HN 0.536 nan 8.150 nan 0.000 0.457 116 S N -0.597 115.241 115.700 0.230 0.000 2.453 116 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 116 S C 1.707 176.429 174.600 0.204 0.000 1.005 116 S CA 1.131 59.435 58.200 0.174 0.000 0.949 116 S CB -0.286 62.970 63.200 0.093 0.000 0.774 116 S HN 0.618 nan 8.310 nan 0.000 0.510 117 K N 0.078 120.609 120.400 0.217 0.000 2.152 117 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 117 K C 1.101 177.770 176.600 0.116 0.000 1.048 117 K CA 1.505 57.858 56.287 0.110 0.000 0.933 117 K CB -0.352 32.146 32.500 -0.003 0.000 0.721 117 K HN 0.521 nan 8.250 nan 0.000 0.447 118 Y N 0.364 120.828 120.300 0.274 0.000 2.578 118 Y HA 0.013 4.563 4.550 -0.001 0.000 0.297 118 Y C 1.503 177.754 175.900 0.584 0.000 1.176 118 Y CA 0.444 58.810 58.100 0.443 0.000 1.315 118 Y CB 0.073 38.764 38.460 0.385 0.000 1.031 118 Y HN -0.014 nan 8.280 nan 0.000 0.524 119 L N -1.990 119.549 121.223 0.527 0.000 2.515 119 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 119 L C 2.419 179.579 176.870 0.483 0.000 1.079 119 L CA 0.530 55.650 54.840 0.467 0.000 0.857 119 L CB -0.376 41.757 42.059 0.123 0.000 1.050 119 L HN 0.137 nan 8.230 nan 0.000 0.476 120 A N 0.690 123.743 122.820 0.388 0.000 1.877 120 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 120 A C 2.133 179.944 177.584 0.379 0.000 1.186 120 A CA 1.487 53.709 52.037 0.308 0.000 0.620 120 A CB -0.768 18.353 19.000 0.201 0.000 0.822 120 A HN 0.371 nan 8.150 nan 0.000 0.443 121 F N 1.358 121.511 119.950 0.338 0.000 2.126 121 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 121 F C 2.403 178.427 175.800 0.374 0.000 1.096 121 F CA 2.323 60.537 58.000 0.357 0.000 1.255 121 F CB -0.454 38.840 39.000 0.489 0.000 0.997 121 F HN 0.205 nan 8.300 nan 0.000 0.479 122 T N -0.807 114.093 114.554 0.577 0.000 2.951 122 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 122 T C 2.108 176.990 174.700 0.303 0.000 1.073 122 T CA 1.228 63.588 62.100 0.434 0.000 1.134 122 T CB -0.855 68.401 68.868 0.647 0.000 0.884 122 T HN 0.389 nan 8.240 nan 0.000 0.479 123 C N 1.466 121.005 119.300 0.399 0.000 2.425 123 C HA 0.035 4.494 4.460 -0.000 0.000 0.277 123 C C 3.047 178.160 174.990 0.205 0.000 1.280 123 C CA 0.543 59.761 59.018 0.333 0.000 1.744 123 C CB -1.435 26.484 27.740 0.298 0.000 1.989 123 C HN 0.701 nan 8.230 nan 0.000 0.491 124 G N 0.077 108.964 108.800 0.146 0.000 2.402 124 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.216 124 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.216 124 G C 1.444 176.379 174.900 0.058 0.000 1.162 124 G CA 0.472 45.642 45.100 0.116 0.000 0.777 124 G HN 0.352 nan 8.290 nan 0.000 0.539 125 L N 0.859 122.050 121.223 -0.052 0.000 1.997 125 L HA -0.097 4.242 4.340 -0.000 0.000 0.216 125 L C 2.852 179.829 176.870 0.179 0.000 1.074 125 L CA 1.413 56.264 54.840 0.019 0.000 0.763 125 L CB -0.666 41.395 42.059 0.003 0.000 0.890 125 L HN 0.259 nan 8.230 nan 0.000 0.434 126 I N -1.424 119.248 120.570 0.169 0.000 2.142 126 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 126 I C 2.696 178.798 176.117 -0.026 0.000 1.078 126 I CA 1.340 62.675 61.300 0.058 0.000 1.343 126 I CB -0.348 37.732 38.000 0.134 0.000 1.046 126 I HN 0.235 nan 8.210 nan 0.000 0.405 127 R N 0.961 121.511 120.500 0.084 0.000 2.091 127 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 127 R C 2.268 178.635 176.300 0.113 0.000 1.136 127 R CA 1.796 57.984 56.100 0.147 0.000 0.959 127 R CB -0.516 29.941 30.300 0.262 0.000 0.856 127 R HN 0.448 nan 8.270 nan 0.000 0.437 128 G N -0.993 107.752 108.800 -0.091 0.000 2.403 128 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 128 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 128 G C 1.430 176.068 174.900 -0.437 0.000 1.154 128 G CA 0.524 45.154 45.100 -0.784 0.000 0.784 128 G HN 0.497 nan 8.290 nan 0.000 0.538 129 G N 1.033 109.647 108.800 -0.310 0.000 2.440 129 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 129 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 129 G C 1.762 176.458 174.900 -0.341 0.000 1.154 129 G CA 0.738 45.580 45.100 -0.429 0.000 0.767 129 G HN 0.422 nan 8.290 nan 0.000 0.552 130 L N 0.223 121.289 121.223 -0.261 0.000 2.131 130 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 130 L C 3.072 179.876 176.870 -0.110 0.000 1.087 130 L CA 0.889 55.618 54.840 -0.184 0.000 0.767 130 L CB -0.408 41.575 42.059 -0.126 0.000 0.917 130 L HN 0.292 nan 8.230 nan 0.000 0.441 131 S N 0.582 116.244 115.700 -0.065 0.000 2.365 131 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 131 S C 1.710 176.284 174.600 -0.044 0.000 1.039 131 S CA 1.938 60.143 58.200 0.007 0.000 1.033 131 S CB -0.203 63.067 63.200 0.116 0.000 0.887 131 S HN 0.426 nan 8.310 nan 0.000 0.447 132 N N 0.711 119.345 118.700 -0.110 0.000 2.512 132 N HA 0.124 4.864 4.740 -0.000 0.000 0.183 132 N C 0.980 176.447 175.510 -0.072 0.000 1.073 132 N CA 0.472 53.472 53.050 -0.082 0.000 0.911 132 N CB -0.141 38.291 38.487 -0.092 0.000 0.964 132 N HN 0.412 nan 8.380 nan 0.000 0.447 133 L N -1.552 119.606 121.223 -0.109 0.000 2.628 133 L HA 0.302 4.642 4.340 -0.000 0.000 0.229 133 L C 1.023 177.851 176.870 -0.070 0.000 1.137 133 L CA 0.046 54.818 54.840 -0.114 0.000 0.909 133 L CB 0.051 41.952 42.059 -0.265 0.000 1.137 133 L HN 0.179 nan 8.230 nan 0.000 0.470 134 G N 0.451 109.225 108.800 -0.044 0.000 2.159 134 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.227 134 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.227 134 G C 0.044 174.937 174.900 -0.012 0.000 0.986 134 G CA -0.523 44.568 45.100 -0.016 0.000 0.651 134 G HN 0.124 nan 8.290 nan 0.000 0.523 135 I N 1.173 121.728 120.570 -0.025 0.000 2.389 135 I HA 0.371 4.540 4.170 -0.000 0.000 0.288 135 I C 0.365 176.492 176.117 0.017 0.000 0.999 135 I CA -0.956 60.337 61.300 -0.012 0.000 1.129 135 I CB 1.411 39.385 38.000 -0.044 0.000 1.288 135 I HN -0.002 nan 8.210 nan 0.000 0.444 136 K N 4.727 125.147 120.400 0.033 0.000 2.249 136 K HA 0.502 4.822 4.320 -0.000 0.000 0.280 136 K C 0.069 176.697 176.600 0.047 0.000 1.033 136 K CA -0.210 56.106 56.287 0.049 0.000 0.946 136 K CB 1.434 33.958 32.500 0.039 0.000 1.005 136 K HN 0.803 nan 8.250 nan 0.000 0.469 137 S N 1.939 117.674 115.700 0.058 0.000 2.607 137 S HA 0.578 5.048 4.470 -0.000 0.000 0.273 137 S C -0.616 174.018 174.600 0.058 0.000 1.148 137 S CA -1.020 57.215 58.200 0.059 0.000 0.833 137 S CB 0.963 64.200 63.200 0.062 0.000 1.130 137 S HN 0.444 nan 8.310 nan 0.000 0.470 138 I N 1.674 122.278 120.570 0.057 0.000 2.362 138 I HA 0.502 4.671 4.170 -0.000 0.000 0.289 138 I C -1.092 175.071 176.117 0.076 0.000 0.994 138 I CA -0.982 60.350 61.300 0.055 0.000 1.158 138 I CB 1.875 39.898 38.000 0.039 0.000 1.315 138 I HN 0.437 nan 8.210 nan 0.000 0.451 139 V N 5.076 125.046 119.914 0.095 0.000 2.384 139 V HA 0.552 4.672 4.120 -0.000 0.000 0.287 139 V C 0.251 176.424 176.094 0.132 0.000 1.020 139 V CA -0.400 61.980 62.300 0.132 0.000 0.850 139 V CB 1.608 33.532 31.823 0.168 0.000 0.987 139 V HN 0.892 nan 8.190 nan 0.000 0.436 140 T N 1.654 116.281 114.554 0.121 0.000 2.888 140 T HA 0.966 5.316 4.350 -0.000 0.000 0.288 140 T C -0.494 174.234 174.700 0.046 0.000 1.063 140 T CA -0.548 61.601 62.100 0.082 0.000 1.010 140 T CB 2.384 71.275 68.868 0.037 0.000 1.214 140 T HN 1.267 nan 8.240 nan 0.000 0.533 141 A N 0.884 123.667 122.820 -0.062 0.000 2.574 141 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 141 A C -1.201 176.234 177.584 -0.248 0.000 1.062 141 A CA -1.007 50.842 52.037 -0.313 0.000 0.686 141 A CB 1.449 20.087 19.000 -0.603 0.000 1.285 141 A HN 1.058 nan 8.150 nan 0.000 0.403 142 E N 0.490 120.505 120.200 -0.309 0.000 2.390 142 E HA 0.517 4.867 4.350 -0.000 0.000 0.277 142 E C -1.237 175.234 176.600 -0.215 0.000 0.939 142 E CA -0.961 55.322 56.400 -0.196 0.000 0.769 142 E CB 2.053 31.688 29.700 -0.108 0.000 1.251 142 E HN 0.817 nan 8.360 nan 0.000 0.450 143 V N 2.359 122.201 119.914 -0.121 0.000 2.415 143 V HA 0.020 4.140 4.120 -0.000 0.000 0.267 143 V C 0.791 176.848 176.094 -0.062 0.000 1.042 143 V CA 0.705 62.959 62.300 -0.077 0.000 1.000 143 V CB 0.443 32.259 31.823 -0.011 0.000 1.015 143 V HN 0.834 nan 8.190 nan 0.000 0.478 144 S N 4.383 120.044 115.700 -0.064 0.000 2.421 144 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 144 S C 0.919 175.503 174.600 -0.026 0.000 1.035 144 S CA 0.588 58.759 58.200 -0.048 0.000 0.953 144 S CB 0.132 63.301 63.200 -0.052 0.000 0.810 144 S HN 0.946 nan 8.310 nan 0.000 0.497 145 S N 0.756 116.447 115.700 -0.016 0.000 2.357 145 S HA 0.416 4.885 4.470 -0.000 0.000 0.209 145 S C -0.660 173.946 174.600 0.009 0.000 0.981 145 S CA -0.617 57.581 58.200 -0.004 0.000 1.106 145 S CB 0.240 63.438 63.200 -0.003 0.000 1.266 145 S HN 0.387 nan 8.310 nan 0.000 0.410 146 M N 6.425 126.032 119.600 0.013 0.000 2.256 146 M HA 0.104 4.584 4.480 -0.000 0.000 0.392 146 M C -1.504 174.815 176.300 0.031 0.000 1.406 146 M CA -0.229 55.088 55.300 0.028 0.000 0.861 146 M CB 0.480 33.093 32.600 0.022 0.000 1.977 146 M HN 0.376 nan 8.290 nan 0.000 0.492 147 P HA 0.272 nan 4.420 nan 0.000 0.261 147 P C -0.762 176.606 177.300 0.112 0.000 1.352 147 P CA 0.142 63.288 63.100 0.076 0.000 0.891 147 P CB -0.010 31.731 31.700 0.069 0.000 1.383 148 A N -0.483 122.381 122.820 0.074 0.000 2.261 148 A HA 0.739 5.058 4.320 -0.000 0.000 0.323 148 A C -0.646 176.941 177.584 0.005 0.000 1.107 148 A CA -0.374 51.702 52.037 0.065 0.000 0.883 148 A CB 0.648 19.670 19.000 0.037 0.000 1.251 148 A HN 0.230 nan 8.150 nan 0.000 0.502 149 C N 0.372 119.634 119.300 -0.062 0.000 3.020 149 C HA 0.174 4.634 4.460 -0.000 0.000 0.342 149 C C -0.752 174.113 174.990 -0.209 0.000 1.021 149 C CA -0.780 58.125 59.018 -0.189 0.000 1.402 149 C CB -1.067 26.591 27.740 -0.137 0.000 1.709 149 C HN 0.845 nan 8.230 nan 0.000 0.396 150 K N 2.174 122.389 120.400 -0.309 0.000 2.292 150 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 150 K C -1.049 175.316 176.600 -0.392 0.000 0.940 150 K CA -0.364 55.798 56.287 -0.209 0.000 0.811 150 K CB 1.699 34.128 32.500 -0.118 0.000 1.120 150 K HN 0.328 nan 8.250 nan 0.000 0.428 151 F N 1.720 121.608 119.950 -0.102 0.000 2.427 151 F HA 0.252 4.778 4.527 -0.001 0.000 0.346 151 F C 0.483 176.270 175.800 -0.021 0.000 1.120 151 F CA -0.666 57.308 58.000 -0.044 0.000 1.033 151 F CB 1.626 40.623 39.000 -0.005 0.000 1.126 151 F HN 0.358 nan 8.300 nan 0.000 0.462 152 Q N 2.978 122.853 119.800 0.126 0.000 2.314 152 Q HA 0.566 4.905 4.340 -0.000 0.000 0.259 152 Q C -1.509 174.567 176.000 0.126 0.000 0.951 152 Q CA -0.570 55.290 55.803 0.094 0.000 0.909 152 Q CB 1.522 30.283 28.738 0.039 0.000 1.236 152 Q HN 0.569 nan 8.270 nan 0.000 0.444 153 V N 6.011 126.011 119.914 0.143 0.000 2.328 153 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 153 V C -0.077 176.111 176.094 0.156 0.000 1.021 153 V CA -0.447 61.941 62.300 0.147 0.000 0.838 153 V CB 1.258 33.163 31.823 0.137 0.000 0.999 153 V HN 0.862 nan 8.190 nan 0.000 0.447 154 M N 6.525 126.189 119.600 0.107 0.000 2.129 154 M HA 0.561 5.041 4.480 -0.000 0.000 0.348 154 M C -1.014 175.341 176.300 0.091 0.000 1.116 154 M CA -0.402 54.949 55.300 0.086 0.000 1.022 154 M CB 0.917 33.547 32.600 0.049 0.000 1.599 154 M HN 0.499 nan 8.290 nan 0.000 0.449 155 I N 5.105 125.740 120.570 0.108 0.000 2.396 155 I HA 0.166 4.335 4.170 -0.000 0.000 0.292 155 I C 0.176 176.329 176.117 0.061 0.000 0.999 155 I CA -0.683 60.673 61.300 0.093 0.000 1.310 155 I CB 1.374 39.452 38.000 0.131 0.000 1.404 155 I HN 0.590 nan 8.210 nan 0.000 0.496 156 Q N 5.866 125.694 119.800 0.047 0.000 2.259 156 Q HA 0.398 4.738 4.340 -0.000 0.000 0.246 156 Q C -0.461 175.558 176.000 0.032 0.000 0.920 156 Q CA -0.321 55.502 55.803 0.034 0.000 0.895 156 Q CB 1.958 30.713 28.738 0.027 0.000 1.220 156 Q HN 0.526 nan 8.270 nan 0.000 0.439 157 K N -0.228 120.187 120.400 0.025 0.000 2.632 157 K HA 0.832 5.152 4.320 -0.000 0.000 0.267 157 K C -0.075 176.535 176.600 0.017 0.000 1.028 157 K CA -0.279 56.021 56.287 0.022 0.000 1.045 157 K CB 0.754 33.265 32.500 0.019 0.000 1.400 157 K HN 0.456 nan 8.250 nan 0.000 0.522 158 L N 0.000 121.232 121.223 0.015 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 nan 54.840 nan 0.000 0.813 158 L CB 0.000 nan 42.059 nan 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502