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 2xqr_1_H DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.023 0.000 1.280 2 N CA 0.000 53.064 53.050 0.023 0.000 0.885 2 N CB 0.000 38.505 38.487 0.029 0.000 1.341 3 L N 0.274 121.507 121.223 0.016 0.000 2.093 3 L HA 0.134 4.474 4.340 0.000 0.000 0.208 3 L C 1.584 178.464 176.870 0.017 0.000 1.085 3 L CA 1.553 56.401 54.840 0.014 0.000 0.755 3 L CB -0.308 41.756 42.059 0.007 0.000 0.904 3 L HN 0.121 nan 8.230 nan 0.000 0.435 4 V N -0.030 119.891 119.914 0.013 0.000 2.295 4 V HA -0.230 3.890 4.120 0.000 0.000 0.246 4 V C 2.669 178.779 176.094 0.027 0.000 1.049 4 V CA 1.848 64.152 62.300 0.005 0.000 1.024 4 V CB -0.659 31.159 31.823 -0.010 0.000 0.648 4 V HN 0.461 nan 8.190 nan 0.000 0.447 5 E N 0.740 120.974 120.200 0.057 0.000 2.031 5 E HA -0.204 4.147 4.350 0.000 0.000 0.193 5 E C 2.403 179.094 176.600 0.153 0.000 0.994 5 E CA 2.243 58.724 56.400 0.135 0.000 0.800 5 E CB -0.753 29.020 29.700 0.121 0.000 0.752 5 E HN 0.809 nan 8.360 nan 0.000 0.447 6 T N -0.943 113.661 114.554 0.083 0.000 2.904 6 T HA -0.061 4.290 4.350 0.000 0.000 0.267 6 T C 2.052 176.788 174.700 0.059 0.000 1.059 6 T CA 1.560 63.697 62.100 0.062 0.000 1.137 6 T CB -0.569 68.320 68.868 0.034 0.000 0.879 6 T HN -0.013 nan 8.240 nan 0.000 0.467 7 T N 1.293 115.875 114.554 0.048 0.000 2.746 7 T HA -0.085 4.265 4.350 0.000 0.000 0.267 7 T C 2.213 176.943 174.700 0.050 0.000 1.039 7 T CA 1.278 63.399 62.100 0.034 0.000 1.142 7 T CB -0.834 68.043 68.868 0.015 0.000 0.866 7 T HN 0.493 nan 8.240 nan 0.000 0.444 8 c N 1.222 119.865 118.600 0.072 0.000 2.446 8 c HA 0.101 4.671 4.570 0.000 0.000 0.279 8 c C 2.669 176.911 174.090 0.254 0.000 1.366 8 c CA 0.039 56.424 56.329 0.092 0.000 1.763 8 c CB -0.741 41.738 42.510 -0.052 0.000 1.929 8 c HN 0.555 nan 8.230 nan 0.000 0.509 9 K N 1.003 121.562 120.400 0.265 0.000 2.147 9 K HA -0.099 4.221 4.320 0.000 0.000 0.205 9 K C 0.510 177.159 176.600 0.082 0.000 1.049 9 K CA 1.182 57.563 56.287 0.157 0.000 0.936 9 K CB -0.264 32.264 32.500 0.047 0.000 0.722 9 K HN 0.590 nan 8.250 nan 0.000 0.446 10 N N 1.163 119.901 118.700 0.065 0.000 2.802 10 N HA -0.002 4.738 4.740 0.000 0.000 0.288 10 N C -0.908 174.620 175.510 0.031 0.000 1.268 10 N CA -0.109 52.961 53.050 0.035 0.000 1.035 10 N CB 0.732 39.231 38.487 0.020 0.000 1.353 10 N HN 0.163 nan 8.380 nan 0.000 0.522 11 T N -4.337 110.245 114.554 0.046 0.000 2.887 11 T HA 0.413 4.763 4.350 0.000 0.000 0.292 11 T C -2.129 172.589 174.700 0.030 0.000 1.087 11 T CA -1.700 60.416 62.100 0.027 0.000 1.009 11 T CB 1.718 70.599 68.868 0.022 0.000 1.203 11 T HN -0.266 nan 8.240 nan 0.000 0.518 12 P HA 0.195 nan 4.420 nan 0.000 0.233 12 P C -0.075 177.242 177.300 0.028 0.000 1.167 12 P CA 0.547 63.653 63.100 0.011 0.000 0.770 12 P CB 0.132 31.824 31.700 -0.013 0.000 0.837 13 N N -1.098 117.624 118.700 0.036 0.000 2.653 13 N HA 0.016 4.756 4.740 0.000 0.000 0.261 13 N C -0.074 175.476 175.510 0.068 0.000 1.216 13 N CA -0.517 52.563 53.050 0.049 0.000 0.784 13 N CB 0.279 38.775 38.487 0.014 0.000 1.327 13 N HN -0.179 nan 8.380 nan 0.000 0.539 14 Y N 2.905 123.200 120.300 -0.009 0.000 2.181 14 Y HA -0.124 4.427 4.550 0.000 0.000 0.288 14 Y C 1.716 177.612 175.900 -0.006 0.000 1.146 14 Y CA 1.913 60.008 58.100 -0.008 0.000 1.164 14 Y CB 0.416 38.872 38.460 -0.006 0.000 0.982 14 Y HN 0.472 nan 8.280 nan 0.000 0.515 15 Q N -0.157 119.612 119.800 -0.052 0.000 2.083 15 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 15 Q C 2.369 178.285 176.000 -0.139 0.000 0.969 15 Q CA 1.354 57.076 55.803 -0.135 0.000 0.838 15 Q CB -0.849 27.897 28.738 0.013 0.000 0.900 15 Q HN 0.536 nan 8.270 nan 0.000 0.436 16 L N 0.522 121.700 121.223 -0.075 0.000 2.012 16 L HA -0.163 4.177 4.340 0.000 0.000 0.210 16 L C 2.528 179.344 176.870 -0.091 0.000 1.073 16 L CA 1.768 56.571 54.840 -0.062 0.000 0.748 16 L CB -1.041 40.999 42.059 -0.032 0.000 0.891 16 L HN 0.340 nan 8.230 nan 0.000 0.431 17 c N -1.003 117.530 118.600 -0.112 0.000 2.413 17 c HA -0.179 4.391 4.570 0.000 0.000 0.276 17 c C 2.773 176.763 174.090 -0.167 0.000 1.236 17 c CA 1.216 57.472 56.329 -0.121 0.000 1.735 17 c CB -1.097 41.347 42.510 -0.109 0.000 2.031 17 c HN 0.639 nan 8.230 nan 0.000 0.474 18 L N 1.128 122.181 121.223 -0.283 0.000 2.027 18 L HA -0.069 4.271 4.340 0.000 0.000 0.206 18 L C 2.631 179.405 176.870 -0.160 0.000 1.074 18 L CA 1.936 56.606 54.840 -0.283 0.000 0.745 18 L CB -0.716 41.060 42.059 -0.472 0.000 0.898 18 L HN 0.313 nan 8.230 nan 0.000 0.433 19 K N -1.271 119.049 120.400 -0.134 0.000 2.020 19 K HA -0.197 4.123 4.320 0.000 0.000 0.212 19 K C 1.903 178.465 176.600 -0.063 0.000 1.050 19 K CA 2.207 58.446 56.287 -0.080 0.000 0.929 19 K CB -0.606 31.858 32.500 -0.060 0.000 0.714 19 K HN 0.373 nan 8.250 nan 0.000 0.443 20 T N 1.921 116.437 114.554 -0.063 0.000 2.684 20 T HA -0.128 4.222 4.350 0.000 0.000 0.267 20 T C 1.874 176.548 174.700 -0.043 0.000 1.036 20 T CA 1.219 63.291 62.100 -0.046 0.000 1.148 20 T CB -0.173 68.669 68.868 -0.043 0.000 0.863 20 T HN 0.121 nan 8.240 nan 0.000 0.436 21 L N 0.145 121.336 121.223 -0.054 0.000 2.179 21 L HA 0.123 4.464 4.340 0.000 0.000 0.208 21 L C 2.376 179.223 176.870 -0.039 0.000 1.096 21 L CA 0.693 55.507 54.840 -0.044 0.000 0.779 21 L CB -0.449 41.580 42.059 -0.050 0.000 0.922 21 L HN 0.239 nan 8.230 nan 0.000 0.443 22 L N -0.933 120.262 121.223 -0.046 0.000 2.217 22 L HA -0.110 4.230 4.340 0.000 0.000 0.211 22 L C 2.507 179.361 176.870 -0.027 0.000 1.107 22 L CA 0.641 55.460 54.840 -0.035 0.000 0.783 22 L CB -0.341 41.694 42.059 -0.040 0.000 0.919 22 L HN 0.202 nan 8.230 nan 0.000 0.442 23 S N -1.355 114.329 115.700 -0.027 0.000 2.447 23 S HA -0.091 4.379 4.470 0.000 0.000 0.233 23 S C 0.714 175.304 174.600 -0.017 0.000 1.006 23 S CA 0.603 58.790 58.200 -0.021 0.000 0.957 23 S CB -0.193 62.995 63.200 -0.021 0.000 0.773 23 S HN 0.348 nan 8.310 nan 0.000 0.507 24 D N 0.865 121.254 120.400 -0.018 0.000 2.256 24 D HA 0.252 4.892 4.640 0.000 0.000 0.240 24 D C 0.384 176.676 176.300 -0.013 0.000 1.062 24 D CA -0.289 53.703 54.000 -0.014 0.000 0.832 24 D CB 1.068 41.860 40.800 -0.014 0.000 1.135 24 D HN -0.043 nan 8.370 nan 0.000 0.484 25 K N 2.281 122.675 120.400 -0.010 0.000 2.283 25 K HA -0.028 4.292 4.320 0.000 0.000 0.202 25 K C 1.715 178.311 176.600 -0.008 0.000 1.048 25 K CA 0.489 56.770 56.287 -0.009 0.000 0.948 25 K CB 0.389 32.885 32.500 -0.007 0.000 0.742 25 K HN 0.320 nan 8.250 nan 0.000 0.458 26 R N 0.597 121.093 120.500 -0.008 0.000 2.200 26 R HA -0.114 4.226 4.340 0.000 0.000 0.234 26 R C 2.425 178.721 176.300 -0.007 0.000 1.127 26 R CA 1.583 57.679 56.100 -0.007 0.000 0.989 26 R CB -0.307 29.989 30.300 -0.006 0.000 0.869 26 R HN 0.241 nan 8.270 nan 0.000 0.459 27 S N 0.455 116.150 115.700 -0.010 0.000 2.423 27 S HA -0.045 4.425 4.470 0.000 0.000 0.231 27 S C 2.209 176.804 174.600 -0.008 0.000 1.014 27 S CA 0.709 58.903 58.200 -0.011 0.000 0.965 27 S CB -0.010 63.181 63.200 -0.016 0.000 0.785 27 S HN 0.345 nan 8.310 nan 0.000 0.495 28 A N 2.205 125.021 122.820 -0.007 0.000 1.903 28 A HA -0.136 4.185 4.320 0.000 0.000 0.219 28 A C 2.489 180.071 177.584 -0.003 0.000 1.191 28 A CA 2.562 54.596 52.037 -0.005 0.000 0.638 28 A CB -1.444 17.553 19.000 -0.004 0.000 0.823 28 A HN 0.902 nan 8.150 nan 0.000 0.451 29 T N -4.076 110.476 114.554 -0.003 0.000 3.043 29 T HA 0.442 4.792 4.350 0.000 0.000 0.272 29 T C 0.897 175.596 174.700 -0.002 0.000 0.990 29 T CA 0.537 62.635 62.100 -0.002 0.000 0.897 29 T CB -0.138 68.729 68.868 -0.001 0.000 1.111 29 T HN 0.640 nan 8.240 nan 0.000 0.529 30 G N 2.444 111.242 108.800 -0.003 0.000 2.554 30 G HA2 0.424 4.384 3.960 0.000 0.000 0.238 30 G HA3 0.424 4.384 3.960 0.000 0.000 0.238 30 G C -0.139 174.759 174.900 -0.002 0.000 1.259 30 G CA -0.224 44.874 45.100 -0.003 0.000 0.843 30 G HN 0.532 nan 8.290 nan 0.000 0.582 31 D N -0.028 120.371 120.400 -0.002 0.000 2.511 31 D HA 0.145 4.785 4.640 0.000 0.000 0.276 31 D C 1.690 177.989 176.300 -0.002 0.000 1.220 31 D CA -0.815 53.184 54.000 -0.001 0.000 1.077 31 D CB 0.447 41.247 40.800 -0.000 0.000 1.126 31 D HN 0.217 nan 8.370 nan 0.000 0.583 32 I N -0.724 119.845 120.570 -0.001 0.000 2.315 32 I HA -0.233 3.937 4.170 0.000 0.000 0.248 32 I C 2.084 178.199 176.117 -0.003 0.000 1.117 32 I CA 1.241 62.540 61.300 -0.002 0.000 1.404 32 I CB -0.501 37.498 38.000 -0.002 0.000 1.071 32 I HN 0.386 nan 8.210 nan 0.000 0.419 33 T N 0.335 114.888 114.554 -0.002 0.000 2.684 33 T HA -0.175 4.175 4.350 0.000 0.000 0.267 33 T C 1.915 176.615 174.700 -0.001 0.000 1.036 33 T CA 2.154 64.254 62.100 -0.000 0.000 1.148 33 T CB -0.396 68.473 68.868 0.002 0.000 0.863 33 T HN 0.383 nan 8.240 nan 0.000 0.436 34 T N 2.593 117.146 114.554 -0.002 0.000 2.746 34 T HA 0.027 4.377 4.350 0.000 0.000 0.267 34 T C 1.986 176.683 174.700 -0.006 0.000 1.039 34 T CA 0.876 62.974 62.100 -0.003 0.000 1.142 34 T CB -0.462 68.404 68.868 -0.003 0.000 0.866 34 T HN 0.281 nan 8.240 nan 0.000 0.444 35 L N 0.738 121.957 121.223 -0.007 0.000 2.083 35 L HA -0.063 4.277 4.340 0.000 0.000 0.209 35 L C 3.074 179.938 176.870 -0.011 0.000 1.083 35 L CA 1.138 55.972 54.840 -0.010 0.000 0.752 35 L CB -0.750 41.303 42.059 -0.011 0.000 0.899 35 L HN 0.254 nan 8.230 nan 0.000 0.433 36 A N 0.317 123.132 122.820 -0.008 0.000 1.898 36 A HA -0.125 4.195 4.320 0.000 0.000 0.216 36 A C 2.255 179.836 177.584 -0.006 0.000 1.181 36 A CA 1.237 53.270 52.037 -0.007 0.000 0.620 36 A CB -0.605 18.392 19.000 -0.004 0.000 0.819 36 A HN 0.347 nan 8.150 nan 0.000 0.442 37 L N -0.637 120.584 121.223 -0.004 0.000 2.083 37 L HA -0.153 4.187 4.340 0.000 0.000 0.209 37 L C 2.375 179.242 176.870 -0.005 0.000 1.083 37 L CA 1.049 55.887 54.840 -0.002 0.000 0.752 37 L CB -0.497 41.562 42.059 -0.001 0.000 0.899 37 L HN 0.363 nan 8.230 nan 0.000 0.433 38 I N -1.058 119.508 120.570 -0.008 0.000 2.286 38 I HA -0.301 3.869 4.170 0.000 0.000 0.248 38 I C 2.510 178.620 176.117 -0.012 0.000 1.115 38 I CA 1.062 62.356 61.300 -0.010 0.000 1.392 38 I CB -0.108 37.884 38.000 -0.014 0.000 1.065 38 I HN 0.286 nan 8.210 nan 0.000 0.418 39 M N 0.317 119.909 119.600 -0.013 0.000 2.156 39 M HA -0.096 4.385 4.480 0.000 0.000 0.264 39 M C 2.168 178.463 176.300 -0.009 0.000 1.067 39 M CA 1.719 57.011 55.300 -0.015 0.000 1.131 39 M CB -0.301 32.288 32.600 -0.018 0.000 1.368 39 M HN -0.021 nan 8.290 nan 0.000 0.416 40 V N 0.513 120.424 119.914 -0.006 0.000 2.332 40 V HA -0.303 3.818 4.120 0.000 0.000 0.248 40 V C 1.918 178.013 176.094 0.001 0.000 1.055 40 V CA 2.098 64.397 62.300 -0.002 0.000 1.038 40 V CB -1.041 30.782 31.823 0.000 0.000 0.651 40 V HN 0.388 nan 8.190 nan 0.000 0.450 41 D N 0.329 120.729 120.400 -0.001 0.000 2.117 41 D HA -0.125 4.515 4.640 0.000 0.000 0.197 41 D C 2.213 178.513 176.300 0.001 0.000 0.987 41 D CA 1.651 55.651 54.000 -0.000 0.000 0.829 41 D CB -0.346 40.452 40.800 -0.003 0.000 0.961 41 D HN 0.447 nan 8.370 nan 0.000 0.460 42 A N 0.333 123.152 122.820 -0.001 0.000 1.930 42 A HA -0.114 4.207 4.320 0.000 0.000 0.217 42 A C 2.342 179.932 177.584 0.010 0.000 1.175 42 A CA 0.828 52.865 52.037 -0.000 0.000 0.627 42 A CB -0.615 18.381 19.000 -0.007 0.000 0.815 42 A HN 0.207 nan 8.150 nan 0.000 0.443 43 I N -0.557 120.020 120.570 0.012 0.000 2.252 43 I HA -0.243 3.927 4.170 0.000 0.000 0.245 43 I C 2.496 178.638 176.117 0.041 0.000 1.102 43 I CA 1.793 63.109 61.300 0.028 0.000 1.385 43 I CB -0.219 37.791 38.000 0.018 0.000 1.064 43 I HN 0.352 nan 8.210 nan 0.000 0.414 44 K N 1.451 121.868 120.400 0.027 0.000 2.097 44 K HA -0.195 4.126 4.320 0.000 0.000 0.206 44 K C 2.178 178.793 176.600 0.025 0.000 1.049 44 K CA 1.469 57.774 56.287 0.029 0.000 0.933 44 K CB -0.103 32.406 32.500 0.015 0.000 0.717 44 K HN 0.302 nan 8.250 nan 0.000 0.442 45 A N 1.448 124.277 122.820 0.015 0.000 1.902 45 A HA -0.145 4.175 4.320 0.000 0.000 0.217 45 A C 1.860 179.448 177.584 0.006 0.000 1.181 45 A CA 1.435 53.476 52.037 0.005 0.000 0.623 45 A CB -0.262 18.739 19.000 0.001 0.000 0.818 45 A HN 0.188 nan 8.150 nan 0.000 0.443 46 K N -0.276 120.139 120.400 0.024 0.000 2.116 46 K HA 0.118 4.439 4.320 0.000 0.000 0.203 46 K C 2.257 178.879 176.600 0.037 0.000 1.052 46 K CA 1.154 57.459 56.287 0.031 0.000 0.952 46 K CB -0.744 31.791 32.500 0.058 0.000 0.729 46 K HN 0.417 nan 8.250 nan 0.000 0.446 47 A N 2.343 125.224 122.820 0.100 0.000 1.933 47 A HA -0.190 4.130 4.320 0.000 0.000 0.218 47 A C 1.929 179.522 177.584 0.015 0.000 1.175 47 A CA 1.556 53.704 52.037 0.185 0.000 0.628 47 A CB -0.469 18.689 19.000 0.262 0.000 0.814 47 A HN 0.248 nan 8.150 nan 0.000 0.444 48 N N 0.055 118.753 118.700 -0.002 0.000 2.104 48 N HA -0.186 4.554 4.740 0.000 0.000 0.190 48 N C 1.910 177.355 175.510 -0.107 0.000 1.024 48 N CA 1.795 54.819 53.050 -0.044 0.000 0.853 48 N CB -0.470 38.000 38.487 -0.027 0.000 1.008 48 N HN 0.692 nan 8.380 nan 0.000 0.424 49 Q N 0.181 119.915 119.800 -0.111 0.000 2.079 49 Q HA 0.053 4.393 4.340 0.000 0.000 0.200 49 Q C 2.157 178.000 176.000 -0.262 0.000 0.974 49 Q CA 1.336 57.053 55.803 -0.143 0.000 0.840 49 Q CB -0.159 28.524 28.738 -0.092 0.000 0.898 49 Q HN 0.383 nan 8.270 nan 0.000 0.430 50 A N 1.508 124.108 122.820 -0.367 0.000 1.892 50 A HA -0.230 4.091 4.320 0.000 0.000 0.218 50 A C 2.355 179.491 177.584 -0.746 0.000 1.188 50 A CA 1.884 53.492 52.037 -0.715 0.000 0.631 50 A CB -1.035 17.238 19.000 -1.212 0.000 0.822 50 A HN 0.416 nan 8.150 nan 0.000 0.447 51 A N -0.712 121.794 122.820 -0.523 0.000 1.883 51 A HA -0.076 4.245 4.320 0.000 0.000 0.217 51 A C 2.257 179.691 177.584 -0.251 0.000 1.186 51 A CA 2.100 53.957 52.037 -0.300 0.000 0.624 51 A CB -1.085 17.839 19.000 -0.127 0.000 0.822 51 A HN 0.494 nan 8.150 nan 0.000 0.444 52 V N -0.368 119.413 119.914 -0.221 0.000 2.427 52 V HA -0.200 3.920 4.120 0.000 0.000 0.248 52 V C 2.716 178.686 176.094 -0.207 0.000 1.051 52 V CA 2.383 64.576 62.300 -0.178 0.000 1.048 52 V CB -1.215 30.528 31.823 -0.133 0.000 0.666 52 V HN 0.628 nan 8.190 nan 0.000 0.456 53 T N 0.265 114.649 114.554 -0.283 0.000 2.737 53 T HA -0.086 4.264 4.350 0.000 0.000 0.265 53 T C 1.877 176.372 174.700 -0.341 0.000 1.038 53 T CA 1.612 63.535 62.100 -0.294 0.000 1.144 53 T CB -0.285 68.371 68.868 -0.353 0.000 0.866 53 T HN 0.311 nan 8.240 nan 0.000 0.434 54 I N 1.113 121.357 120.570 -0.543 0.000 2.185 54 I HA -0.237 3.933 4.170 0.000 0.000 0.246 54 I C 2.759 178.805 176.117 -0.117 0.000 1.088 54 I CA 1.118 62.188 61.300 -0.384 0.000 1.347 54 I CB -0.348 37.434 38.000 -0.363 0.000 1.041 54 I HN 0.213 nan 8.210 nan 0.000 0.415 55 S N 0.117 115.741 115.700 -0.128 0.000 2.383 55 S HA -0.169 4.301 4.470 0.000 0.000 0.227 55 S C 2.023 176.585 174.600 -0.063 0.000 1.026 55 S CA 1.220 59.369 58.200 -0.084 0.000 0.981 55 S CB -0.065 63.034 63.200 -0.169 0.000 0.818 55 S HN 0.303 nan 8.310 nan 0.000 0.472 56 K N 0.807 121.166 120.400 -0.068 0.000 2.009 56 K HA -0.075 4.245 4.320 0.000 0.000 0.210 56 K C 2.059 178.722 176.600 0.105 0.000 1.049 56 K CA 1.520 57.807 56.287 -0.001 0.000 0.929 56 K CB -0.541 31.956 32.500 -0.006 0.000 0.714 56 K HN 0.408 nan 8.250 nan 0.000 0.440 57 L N 0.466 121.759 121.223 0.116 0.000 2.131 57 L HA -0.147 4.193 4.340 0.000 0.000 0.210 57 L C 2.497 179.510 176.870 0.238 0.000 1.092 57 L CA 1.133 56.100 54.840 0.212 0.000 0.759 57 L CB -0.517 41.693 42.059 0.252 0.000 0.903 57 L HN 0.180 nan 8.230 nan 0.000 0.435 58 R N -0.517 120.118 120.500 0.224 0.000 2.092 58 R HA -0.094 4.246 4.340 0.000 0.000 0.231 58 R C 0.998 177.413 176.300 0.192 0.000 1.119 58 R CA 0.932 57.164 56.100 0.221 0.000 0.970 58 R CB -0.255 30.190 30.300 0.242 0.000 0.864 58 R HN 0.382 nan 8.270 nan 0.000 0.440 59 H N -0.751 118.353 119.070 0.057 0.000 2.704 59 H HA 0.249 4.805 4.556 0.000 0.000 0.315 59 H C -0.272 175.085 175.328 0.048 0.000 1.117 59 H CA -0.092 55.982 56.048 0.043 0.000 1.129 59 H CB 0.484 30.263 29.762 0.028 0.000 1.439 59 H HN -0.044 nan 8.280 nan 0.000 0.528 60 S N 0.644 116.433 115.700 0.148 0.000 3.022 60 S HA 0.060 4.530 4.470 0.000 0.000 0.247 60 S C -0.478 174.175 174.600 0.088 0.000 0.845 60 S CA -0.751 57.516 58.200 0.111 0.000 1.104 60 S CB -0.104 63.170 63.200 0.123 0.000 1.228 60 S HN 0.584 nan 8.310 nan 0.000 0.532 61 N N 2.694 121.435 118.700 0.068 0.000 2.525 61 N HA -0.097 4.643 4.740 0.000 0.000 0.283 61 N C -2.948 172.595 175.510 0.055 0.000 1.259 61 N CA 0.418 53.494 53.050 0.043 0.000 0.689 61 N CB -0.458 38.039 38.487 0.016 0.000 0.899 61 N HN 0.342 nan 8.380 nan 0.000 0.541 62 P HA 0.374 nan 4.420 nan 0.000 0.276 62 P C -2.268 175.025 177.300 -0.011 0.000 1.252 62 P CA -1.003 62.175 63.100 0.130 0.000 0.802 62 P CB 0.108 31.995 31.700 0.313 0.000 1.035 63 P HA 0.066 nan 4.420 nan 0.000 0.270 63 P C 0.655 177.932 177.300 -0.038 0.000 1.223 63 P CA -0.040 62.944 63.100 -0.194 0.000 0.785 63 P CB 0.202 31.627 31.700 -0.459 0.000 0.923 64 A N 2.423 125.224 122.820 -0.032 0.000 1.917 64 A HA -0.210 4.111 4.320 0.000 0.000 0.219 64 A C 2.117 179.726 177.584 0.041 0.000 1.182 64 A CA 2.274 54.314 52.037 0.006 0.000 0.633 64 A CB -1.706 17.288 19.000 -0.009 0.000 0.819 64 A HN 0.573 nan 8.150 nan 0.000 0.448 65 A N -2.135 120.714 122.820 0.048 0.000 2.024 65 A HA -0.123 4.198 4.320 0.000 0.000 0.220 65 A C 1.843 179.572 177.584 0.241 0.000 1.164 65 A CA 1.501 53.606 52.037 0.114 0.000 0.643 65 A CB -0.624 18.451 19.000 0.125 0.000 0.806 65 A HN 0.746 nan 8.150 nan 0.000 0.451 66 W N -0.112 121.169 121.300 -0.032 0.000 2.539 66 W HA 0.165 4.825 4.660 -0.000 0.000 0.281 66 W C 2.050 178.529 176.519 -0.067 0.000 1.220 66 W CA 0.387 57.708 57.345 -0.040 0.000 1.332 66 W CB -0.552 28.971 29.460 0.106 0.000 1.095 66 W HN 0.267 nan 8.180 nan 0.000 0.571 67 K N -0.053 120.464 120.400 0.194 0.000 2.032 67 K HA -0.222 4.098 4.320 0.000 0.000 0.218 67 K C 2.243 178.840 176.600 -0.005 0.000 1.054 67 K CA 2.051 58.391 56.287 0.089 0.000 0.941 67 K CB -1.105 31.425 32.500 0.050 0.000 0.720 67 K HN 0.202 nan 8.250 nan 0.000 0.449 68 G N 1.567 110.332 108.800 -0.059 0.000 2.514 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 68 G C -1.036 173.689 174.900 -0.292 0.000 1.198 68 G CA 0.979 45.986 45.100 -0.155 0.000 0.780 68 G HN 0.245 nan 8.290 nan 0.000 0.565 69 P HA -0.078 nan 4.420 nan 0.000 0.215 69 P C 1.972 179.132 177.300 -0.233 0.000 1.157 69 P CA 0.691 63.466 63.100 -0.542 0.000 0.874 69 P CB -0.087 31.093 31.700 -0.867 0.000 0.790 70 L N -0.169 121.005 121.223 -0.082 0.000 2.141 70 L HA -0.141 4.199 4.340 0.000 0.000 0.209 70 L C 2.374 179.299 176.870 0.091 0.000 1.094 70 L CA 1.827 56.729 54.840 0.102 0.000 0.763 70 L CB -1.285 40.873 42.059 0.166 0.000 0.908 70 L HN 0.046 nan 8.230 nan 0.000 0.437 71 K N -1.493 118.921 120.400 0.022 0.000 2.103 71 K HA -0.110 4.210 4.320 0.000 0.000 0.204 71 K C 1.770 178.406 176.600 0.060 0.000 1.052 71 K CA 1.526 57.832 56.287 0.032 0.000 0.945 71 K CB -0.323 32.167 32.500 -0.016 0.000 0.722 71 K HN 0.143 nan 8.250 nan 0.000 0.443 72 N N 1.088 119.776 118.700 -0.019 0.000 2.142 72 N HA -0.090 4.650 4.740 0.000 0.000 0.186 72 N C 1.787 177.459 175.510 0.270 0.000 1.023 72 N CA 1.329 54.410 53.050 0.051 0.000 0.852 72 N CB -0.840 37.455 38.487 -0.320 0.000 0.998 72 N HN 0.259 nan 8.380 nan 0.000 0.424 73 c N 0.754 119.534 118.600 0.299 0.000 2.429 73 c HA 0.008 4.578 4.570 0.000 0.000 0.277 73 c C 2.813 177.146 174.090 0.405 0.000 1.262 73 c CA 0.696 57.298 56.329 0.455 0.000 1.733 73 c CB -1.284 41.576 42.510 0.583 0.000 2.010 73 c HN 0.493 nan 8.230 nan 0.000 0.483 74 A N -0.559 122.430 122.820 0.282 0.000 1.908 74 A HA -0.219 4.101 4.320 0.000 0.000 0.218 74 A C 1.994 179.740 177.584 0.271 0.000 1.181 74 A CA 1.809 53.983 52.037 0.227 0.000 0.627 74 A CB -0.852 18.249 19.000 0.168 0.000 0.818 74 A HN 0.619 nan 8.150 nan 0.000 0.445 75 F N 0.555 120.576 119.950 0.119 0.000 2.113 75 F HA -0.131 4.396 4.527 0.001 0.000 0.297 75 F C 2.677 178.531 175.800 0.090 0.000 1.103 75 F CA 1.573 59.626 58.000 0.089 0.000 1.248 75 F CB -0.119 38.919 39.000 0.064 0.000 0.999 75 F HN 0.212 nan 8.300 nan 0.000 0.475 76 S N -0.297 115.449 115.700 0.076 0.000 2.368 76 S HA -0.292 4.179 4.470 0.000 0.000 0.226 76 S C 1.662 176.139 174.600 -0.205 0.000 1.044 76 S CA 2.003 60.144 58.200 -0.098 0.000 1.062 76 S CB -0.726 62.475 63.200 0.002 0.000 0.931 76 S HN 0.496 nan 8.310 nan 0.000 0.440 77 Y N 1.249 121.541 120.300 -0.013 0.000 2.457 77 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 77 Y C 2.295 178.159 175.900 -0.061 0.000 1.125 77 Y CA 0.788 58.873 58.100 -0.024 0.000 1.254 77 Y CB -0.078 38.381 38.460 -0.002 0.000 1.012 77 Y HN 0.137 nan 8.280 nan 0.000 0.555 78 K N 0.046 120.474 120.400 0.046 0.000 2.001 78 K HA -0.139 4.181 4.320 0.000 0.000 0.208 78 K C 1.924 178.447 176.600 -0.128 0.000 1.048 78 K CA 1.582 57.858 56.287 -0.019 0.000 0.932 78 K CB -0.358 32.153 32.500 0.018 0.000 0.715 78 K HN 0.119 nan 8.250 nan 0.000 0.437 79 V N 1.898 121.624 119.914 -0.312 0.000 2.392 79 V HA -0.266 3.854 4.120 0.000 0.000 0.249 79 V C 2.305 178.290 176.094 -0.181 0.000 1.059 79 V CA 1.621 63.726 62.300 -0.325 0.000 1.051 79 V CB -0.333 31.181 31.823 -0.515 0.000 0.658 79 V HN 0.325 nan 8.190 nan 0.000 0.455 80 I N -0.584 119.890 120.570 -0.160 0.000 2.163 80 I HA -0.246 3.924 4.170 0.000 0.000 0.240 80 I C 2.251 178.342 176.117 -0.044 0.000 1.081 80 I CA 1.724 62.960 61.300 -0.105 0.000 1.353 80 I CB -0.264 37.658 38.000 -0.129 0.000 1.054 80 I HN 0.246 nan 8.210 nan 0.000 0.407 81 L N -0.369 120.848 121.223 -0.010 0.000 2.217 81 L HA -0.124 4.217 4.340 0.000 0.000 0.211 81 L C 2.361 179.225 176.870 -0.010 0.000 1.107 81 L CA 1.156 56.001 54.840 0.009 0.000 0.783 81 L CB -0.593 41.487 42.059 0.034 0.000 0.919 81 L HN 0.240 nan 8.230 nan 0.000 0.442 82 T N -1.066 113.472 114.554 -0.027 0.000 2.983 82 T HA 0.154 4.504 4.350 0.000 0.000 0.250 82 T C 1.724 176.404 174.700 -0.034 0.000 1.037 82 T CA 0.959 63.044 62.100 -0.026 0.000 1.142 82 T CB 0.349 69.202 68.868 -0.025 0.000 0.876 82 T HN 0.360 nan 8.240 nan 0.000 0.455 83 A N 0.823 123.611 122.820 -0.052 0.000 1.983 83 A HA 0.296 4.616 4.320 0.000 0.000 0.207 83 A C 2.414 179.972 177.584 -0.044 0.000 1.412 83 A CA 0.704 52.711 52.037 -0.051 0.000 0.750 83 A CB -0.567 18.392 19.000 -0.068 0.000 1.047 83 A HN 0.314 nan 8.150 nan 0.000 0.504 84 S N 0.710 116.380 115.700 -0.050 0.000 2.343 84 S HA -0.076 4.394 4.470 0.000 0.000 0.219 84 S C 1.889 176.478 174.600 -0.019 0.000 1.033 84 S CA 1.588 59.767 58.200 -0.035 0.000 1.014 84 S CB -0.590 62.580 63.200 -0.050 0.000 0.915 84 S HN 0.411 nan 8.310 nan 0.000 0.435 85 L N 1.325 122.536 121.223 -0.019 0.000 2.093 85 L HA -0.026 4.314 4.340 0.000 0.000 0.208 85 L C -0.878 175.989 176.870 -0.005 0.000 1.085 85 L CA 1.079 55.914 54.840 -0.008 0.000 0.755 85 L CB -1.810 40.248 42.059 -0.002 0.000 0.904 85 L HN 0.228 nan 8.230 nan 0.000 0.435 86 P HA -0.196 nan 4.420 nan 0.000 0.218 86 P C 1.419 178.713 177.300 -0.010 0.000 1.149 86 P CA 1.236 64.329 63.100 -0.010 0.000 0.817 86 P CB 0.057 31.748 31.700 -0.015 0.000 0.785 87 E N 0.002 120.194 120.200 -0.014 0.000 2.051 87 E HA -0.205 4.145 4.350 0.000 0.000 0.192 87 E C 1.905 178.515 176.600 0.018 0.000 0.991 87 E CA 1.340 57.733 56.400 -0.012 0.000 0.799 87 E CB -0.510 29.180 29.700 -0.016 0.000 0.748 87 E HN 0.058 nan 8.360 nan 0.000 0.449 88 A N 1.165 123.998 122.820 0.022 0.000 1.933 88 A HA -0.156 4.164 4.320 0.000 0.000 0.218 88 A C 2.183 179.782 177.584 0.024 0.000 1.175 88 A CA 1.328 53.384 52.037 0.031 0.000 0.628 88 A CB -0.607 18.404 19.000 0.019 0.000 0.814 88 A HN 0.347 nan 8.150 nan 0.000 0.444 89 I N -0.818 119.760 120.570 0.013 0.000 2.226 89 I HA -0.252 3.918 4.170 0.000 0.000 0.245 89 I C 2.579 178.703 176.117 0.012 0.000 1.100 89 I CA 1.802 63.108 61.300 0.010 0.000 1.374 89 I CB -0.328 37.675 38.000 0.004 0.000 1.057 89 I HN 0.519 nan 8.210 nan 0.000 0.413 90 E N 1.167 121.373 120.200 0.010 0.000 2.077 90 E HA -0.236 4.114 4.350 0.000 0.000 0.193 90 E C 2.268 178.885 176.600 0.030 0.000 0.989 90 E CA 1.314 57.720 56.400 0.011 0.000 0.800 90 E CB -0.005 29.692 29.700 -0.005 0.000 0.746 90 E HN 0.482 nan 8.360 nan 0.000 0.452 91 A N 0.861 123.712 122.820 0.051 0.000 1.898 91 A HA -0.123 4.197 4.320 0.000 0.000 0.216 91 A C 2.175 179.797 177.584 0.064 0.000 1.181 91 A CA 1.011 53.104 52.037 0.093 0.000 0.620 91 A CB -0.589 18.502 19.000 0.151 0.000 0.819 91 A HN 0.292 nan 8.150 nan 0.000 0.442 92 L N -0.627 120.621 121.223 0.042 0.000 2.141 92 L HA -0.131 4.209 4.340 0.000 0.000 0.209 92 L C 2.710 179.593 176.870 0.021 0.000 1.094 92 L CA 1.631 56.486 54.840 0.026 0.000 0.763 92 L CB -0.728 41.342 42.059 0.017 0.000 0.908 92 L HN 0.370 nan 8.230 nan 0.000 0.437 93 T N -0.648 113.918 114.554 0.020 0.000 2.770 93 T HA -0.124 4.227 4.350 0.000 0.000 0.263 93 T C 1.838 176.548 174.700 0.017 0.000 1.039 93 T CA 1.080 63.188 62.100 0.015 0.000 1.142 93 T CB -0.023 68.852 68.868 0.011 0.000 0.868 93 T HN 0.280 nan 8.240 nan 0.000 0.435 94 K N 0.502 120.916 120.400 0.024 0.000 2.305 94 K HA 0.282 4.602 4.320 0.000 0.000 0.199 94 K C 0.949 177.568 176.600 0.032 0.000 1.047 94 K CA 0.430 56.732 56.287 0.026 0.000 0.976 94 K CB 0.354 32.871 32.500 0.027 0.000 0.765 94 K HN 0.406 nan 8.250 nan 0.000 0.474 95 G N 2.737 111.559 108.800 0.038 0.000 2.842 95 G HA2 -0.148 3.812 3.960 0.000 0.000 0.242 95 G HA3 -0.148 3.812 3.960 0.000 0.000 0.242 95 G C -1.042 173.885 174.900 0.045 0.000 1.135 95 G CA -0.300 44.820 45.100 0.033 0.000 1.048 95 G HN 0.233 nan 8.290 nan 0.000 0.530 96 D N 0.583 121.024 120.400 0.068 0.000 2.621 96 D HA 0.405 5.045 4.640 0.000 0.000 0.274 96 D C -0.880 175.437 176.300 0.028 0.000 1.215 96 D CA -1.635 52.408 54.000 0.072 0.000 0.810 96 D CB 1.222 42.154 40.800 0.220 0.000 1.248 96 D HN 0.117 nan 8.370 nan 0.000 0.517 97 P HA -0.213 nan 4.420 nan 0.000 0.217 97 P C 1.343 178.601 177.300 -0.070 0.000 1.151 97 P CA 1.536 64.618 63.100 -0.030 0.000 0.849 97 P CB 0.161 31.837 31.700 -0.040 0.000 0.787 98 K N -1.470 118.818 120.400 -0.186 0.000 2.209 98 K HA -0.116 4.204 4.320 0.000 0.000 0.204 98 K C 1.538 177.997 176.600 -0.235 0.000 1.048 98 K CA 1.439 57.569 56.287 -0.262 0.000 0.940 98 K CB -0.985 31.273 32.500 -0.402 0.000 0.729 98 K HN 0.048 nan 8.250 nan 0.000 0.451 99 F N 1.608 121.552 119.950 -0.009 0.000 2.367 99 F HA 0.171 4.699 4.527 0.000 0.000 0.298 99 F C 2.622 178.414 175.800 -0.013 0.000 1.094 99 F CA 0.479 58.473 58.000 -0.010 0.000 1.409 99 F CB -0.501 38.494 39.000 -0.008 0.000 1.064 99 F HN 0.142 nan 8.300 nan 0.000 0.528 100 A N -0.300 122.601 122.820 0.135 0.000 1.897 100 A HA -0.170 4.150 4.320 0.000 0.000 0.215 100 A C 2.205 179.810 177.584 0.035 0.000 1.181 100 A CA 1.470 53.549 52.037 0.069 0.000 0.620 100 A CB -0.767 18.259 19.000 0.043 0.000 0.821 100 A HN 0.371 nan 8.150 nan 0.000 0.443 101 E N -0.040 120.167 120.200 0.011 0.000 2.058 101 E HA -0.267 4.083 4.350 0.000 0.000 0.194 101 E C 1.325 177.929 176.600 0.007 0.000 0.997 101 E CA 1.544 57.940 56.400 -0.007 0.000 0.801 101 E CB -0.127 29.553 29.700 -0.034 0.000 0.746 101 E HN 0.532 nan 8.360 nan 0.000 0.450 102 D N -0.555 119.864 120.400 0.032 0.000 2.104 102 D HA -0.141 4.499 4.640 0.000 0.000 0.194 102 D C 1.836 178.157 176.300 0.036 0.000 0.994 102 D CA 1.423 55.453 54.000 0.050 0.000 0.830 102 D CB -0.803 40.070 40.800 0.120 0.000 0.959 102 D HN 0.370 nan 8.370 nan 0.000 0.452 103 G N 0.322 109.148 108.800 0.043 0.000 2.450 103 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 103 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 103 G C 1.516 176.414 174.900 -0.004 0.000 1.130 103 G CA 0.635 45.745 45.100 0.016 0.000 0.760 103 G HN 0.168 nan 8.290 nan 0.000 0.557 104 M N 0.140 119.738 119.600 -0.003 0.000 2.287 104 M HA 0.077 4.557 4.480 0.000 0.000 0.266 104 M C 2.701 178.988 176.300 -0.023 0.000 1.079 104 M CA 0.613 55.903 55.300 -0.017 0.000 1.146 104 M CB -0.603 31.985 32.600 -0.019 0.000 1.374 104 M HN 0.095 nan 8.290 nan 0.000 0.435 105 V N 0.765 120.670 119.914 -0.015 0.000 2.343 105 V HA -0.161 3.959 4.120 0.000 0.000 0.247 105 V C 2.715 178.802 176.094 -0.011 0.000 1.051 105 V CA 2.112 64.405 62.300 -0.012 0.000 1.036 105 V CB -1.714 30.106 31.823 -0.005 0.000 0.654 105 V HN 0.557 nan 8.190 nan 0.000 0.451 106 G N 0.383 109.174 108.800 -0.014 0.000 2.459 106 G HA2 -0.315 3.646 3.960 0.000 0.000 0.217 106 G HA3 -0.315 3.646 3.960 0.000 0.000 0.217 106 G C 1.877 176.746 174.900 -0.051 0.000 1.183 106 G CA 1.521 46.604 45.100 -0.028 0.000 0.776 106 G HN 0.654 nan 8.290 nan 0.000 0.552 107 S N -0.253 115.413 115.700 -0.055 0.000 2.461 107 S HA -0.003 4.467 4.470 0.000 0.000 0.228 107 S C 2.344 176.916 174.600 -0.046 0.000 1.005 107 S CA 1.511 59.662 58.200 -0.082 0.000 0.942 107 S CB -0.226 62.933 63.200 -0.068 0.000 0.776 107 S HN 0.278 nan 8.310 nan 0.000 0.514 108 S N 1.669 117.363 115.700 -0.011 0.000 2.348 108 S HA 0.021 4.491 4.470 0.000 0.000 0.221 108 S C 2.032 176.711 174.600 0.131 0.000 1.033 108 S CA 1.570 59.803 58.200 0.056 0.000 1.010 108 S CB -1.281 61.919 63.200 -0.000 0.000 0.891 108 S HN 0.743 nan 8.310 nan 0.000 0.442 109 G N 0.842 109.668 108.800 0.043 0.000 2.404 109 G HA2 -0.174 3.787 3.960 0.000 0.000 0.215 109 G HA3 -0.174 3.787 3.960 0.000 0.000 0.215 109 G C 1.136 176.008 174.900 -0.046 0.000 1.174 109 G CA 1.088 46.193 45.100 0.008 0.000 0.780 109 G HN 0.505 nan 8.290 nan 0.000 0.537 110 D N 1.073 121.428 120.400 -0.075 0.000 2.149 110 D HA -0.044 4.597 4.640 0.000 0.000 0.198 110 D C 2.763 178.976 176.300 -0.146 0.000 0.990 110 D CA 1.209 55.132 54.000 -0.128 0.000 0.839 110 D CB -0.426 40.253 40.800 -0.200 0.000 0.948 110 D HN 0.313 nan 8.370 nan 0.000 0.460 111 A N 0.551 123.303 122.820 -0.113 0.000 1.877 111 A HA -0.230 4.090 4.320 0.000 0.000 0.216 111 A C 2.147 179.725 177.584 -0.011 0.000 1.186 111 A CA 1.452 53.483 52.037 -0.011 0.000 0.620 111 A CB -0.585 18.470 19.000 0.091 0.000 0.822 111 A HN 0.187 nan 8.150 nan 0.000 0.443 112 Q N -1.008 118.742 119.800 -0.082 0.000 2.016 112 Q HA -0.203 4.138 4.340 0.000 0.000 0.200 112 Q C 2.217 178.106 176.000 -0.185 0.000 0.978 112 Q CA 1.518 57.207 55.803 -0.189 0.000 0.833 112 Q CB -0.199 28.377 28.738 -0.271 0.000 0.895 112 Q HN 0.824 nan 8.270 nan 0.000 0.427 113 E N 0.141 120.218 120.200 -0.205 0.000 2.065 113 E HA -0.278 4.072 4.350 0.000 0.000 0.201 113 E C 2.181 178.436 176.600 -0.575 0.000 1.016 113 E CA 1.515 57.690 56.400 -0.375 0.000 0.818 113 E CB -0.233 29.299 29.700 -0.280 0.000 0.749 113 E HN 0.428 nan 8.360 nan 0.000 0.453 114 c N 0.931 119.407 118.600 -0.206 0.000 2.413 114 c HA -0.146 4.425 4.570 0.000 0.000 0.276 114 c C 2.684 176.880 174.090 0.177 0.000 1.248 114 c CA 1.632 58.036 56.329 0.126 0.000 1.742 114 c CB -0.913 41.818 42.510 0.369 0.000 2.017 114 c HN 0.565 nan 8.230 nan 0.000 0.481 115 E N 0.864 121.088 120.200 0.042 0.000 2.047 115 E HA -0.162 4.189 4.350 0.000 0.000 0.191 115 E C 2.026 178.671 176.600 0.074 0.000 0.987 115 E CA 1.790 58.199 56.400 0.015 0.000 0.799 115 E CB -0.475 29.173 29.700 -0.085 0.000 0.752 115 E HN 0.746 nan 8.360 nan 0.000 0.449 116 E N -1.123 119.039 120.200 -0.063 0.000 2.409 116 E HA -0.149 4.201 4.350 0.000 0.000 0.198 116 E C 1.313 177.915 176.600 0.004 0.000 1.024 116 E CA 0.330 56.695 56.400 -0.058 0.000 0.861 116 E CB -0.129 29.491 29.700 -0.134 0.000 0.788 116 E HN 0.373 nan 8.360 nan 0.000 0.521 117 Y N -0.326 119.983 120.300 0.015 0.000 2.333 117 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 117 Y C 0.516 176.282 175.900 -0.224 0.000 1.144 117 Y CA 0.499 58.522 58.100 -0.129 0.000 1.228 117 Y CB -0.312 37.998 38.460 -0.250 0.000 0.985 117 Y HN -0.069 nan 8.280 nan 0.000 0.542 118 F N 1.379 121.369 119.950 0.067 0.000 2.421 118 F HA 0.243 4.770 4.527 0.001 0.000 0.358 118 F C 0.646 176.470 175.800 0.040 0.000 1.115 118 F CA -0.854 57.155 58.000 0.014 0.000 1.160 118 F CB 0.378 39.309 39.000 -0.114 0.000 1.123 118 F HN -0.288 nan 8.300 nan 0.000 0.508 119 K N 1.491 122.014 120.400 0.205 0.000 2.126 119 K HA 0.486 4.807 4.320 0.000 0.000 0.257 119 K C 1.121 177.821 176.600 0.166 0.000 1.007 119 K CA 0.319 56.696 56.287 0.150 0.000 0.928 119 K CB 0.909 33.478 32.500 0.115 0.000 1.013 119 K HN 0.840 nan 8.250 nan 0.000 0.473 120 G N 0.316 109.183 108.800 0.111 0.000 2.417 120 G HA2 -0.362 3.598 3.960 0.000 0.000 0.233 120 G HA3 -0.362 3.598 3.960 0.000 0.000 0.233 120 G C 0.114 175.058 174.900 0.073 0.000 1.103 120 G CA 0.273 45.430 45.100 0.094 0.000 0.647 120 G HN 0.604 nan 8.290 nan 0.000 0.512 121 S N -1.118 114.636 115.700 0.090 0.000 3.931 121 S HA -0.133 4.337 4.470 0.000 0.000 0.318 121 S C -0.131 174.464 174.600 -0.009 0.000 1.098 121 S CA 1.828 60.057 58.200 0.048 0.000 0.900 121 S CB -1.141 62.076 63.200 0.028 0.000 0.886 121 S HN 1.415 nan 8.310 nan 0.000 0.513 122 K N 1.887 122.265 120.400 -0.037 0.000 2.740 122 K HA 0.379 4.699 4.320 0.000 0.000 0.246 122 K C 0.212 176.636 176.600 -0.292 0.000 1.021 122 K CA -0.011 56.196 56.287 -0.133 0.000 1.021 122 K CB 0.981 33.435 32.500 -0.076 0.000 1.233 122 K HN 0.340 nan 8.250 nan 0.000 0.497 123 S N 2.628 117.973 115.700 -0.591 0.000 2.589 123 S HA 0.236 4.706 4.470 0.000 0.000 0.265 123 S C -1.641 172.457 174.600 -0.838 0.000 1.342 123 S CA -0.790 56.653 58.200 -1.262 0.000 1.005 123 S CB 0.671 62.721 63.200 -1.916 0.000 0.909 123 S HN 0.435 nan 8.310 nan 0.000 0.555 124 P HA 0.050 nan 4.420 nan 0.000 0.222 124 P C 0.299 177.509 177.300 -0.150 0.000 1.147 124 P CA 0.913 63.821 63.100 -0.320 0.000 0.790 124 P CB -0.202 31.395 31.700 -0.172 0.000 0.780 125 F N -2.843 116.925 119.950 -0.304 0.000 2.818 125 F HA 0.476 5.003 4.527 -0.000 0.000 0.369 125 F C 1.273 176.973 175.800 -0.167 0.000 1.327 125 F CA -0.782 57.101 58.000 -0.195 0.000 1.211 125 F CB -1.159 37.733 39.000 -0.180 0.000 1.036 125 F HN -0.242 nan 8.300 nan 0.000 0.510 126 S N 0.577 116.088 115.700 -0.314 0.000 2.382 126 S HA -0.166 4.304 4.470 0.000 0.000 0.228 126 S C 2.184 176.735 174.600 -0.082 0.000 1.027 126 S CA 0.971 59.020 58.200 -0.253 0.000 0.991 126 S CB -0.720 62.338 63.200 -0.237 0.000 0.823 126 S HN 0.549 nan 8.310 nan 0.000 0.469 127 A N 1.882 124.679 122.820 -0.039 0.000 1.978 127 A HA 0.093 4.413 4.320 0.000 0.000 0.220 127 A C 2.297 179.905 177.584 0.040 0.000 1.170 127 A CA 1.478 53.517 52.037 0.003 0.000 0.636 127 A CB -0.789 18.213 19.000 0.003 0.000 0.810 127 A HN 0.581 nan 8.150 nan 0.000 0.448 128 L N -0.657 120.610 121.223 0.074 0.000 2.095 128 L HA -0.124 4.216 4.340 0.000 0.000 0.204 128 L C 2.258 179.230 176.870 0.169 0.000 1.080 128 L CA 0.937 55.842 54.840 0.109 0.000 0.759 128 L CB -0.647 41.476 42.059 0.106 0.000 0.914 128 L HN 0.332 nan 8.230 nan 0.000 0.439 129 N N 0.628 119.441 118.700 0.187 0.000 2.120 129 N HA -0.149 4.591 4.740 0.000 0.000 0.188 129 N C 1.924 177.522 175.510 0.146 0.000 1.024 129 N CA 1.437 54.613 53.050 0.210 0.000 0.852 129 N CB -0.187 38.363 38.487 0.104 0.000 1.003 129 N HN 0.332 nan 8.380 nan 0.000 0.424 130 I N 1.172 121.794 120.570 0.086 0.000 2.202 130 I HA -0.213 3.957 4.170 0.000 0.000 0.242 130 I C 2.369 178.559 176.117 0.123 0.000 1.091 130 I CA 0.949 62.306 61.300 0.096 0.000 1.368 130 I CB -0.278 37.749 38.000 0.045 0.000 1.058 130 I HN 0.053 nan 8.210 nan 0.000 0.410 131 A N 0.336 123.211 122.820 0.093 0.000 1.902 131 A HA -0.141 4.179 4.320 0.000 0.000 0.217 131 A C 2.404 180.037 177.584 0.082 0.000 1.181 131 A CA 1.736 53.816 52.037 0.072 0.000 0.623 131 A CB -0.899 18.135 19.000 0.056 0.000 0.818 131 A HN 0.246 nan 8.150 nan 0.000 0.443 132 V N -0.520 119.470 119.914 0.126 0.000 2.379 132 V HA -0.235 3.885 4.120 0.000 0.000 0.245 132 V C 2.444 178.597 176.094 0.098 0.000 1.044 132 V CA 2.381 64.756 62.300 0.126 0.000 1.036 132 V CB -1.027 30.924 31.823 0.213 0.000 0.664 132 V HN 0.856 nan 8.190 nan 0.000 0.453 133 H N 0.978 120.071 119.070 0.038 0.000 2.290 133 H HA -0.177 4.379 4.556 0.000 0.000 0.298 133 H C 2.266 177.598 175.328 0.006 0.000 1.087 133 H CA 2.415 58.469 56.048 0.010 0.000 1.291 133 H CB -0.078 29.688 29.762 0.005 0.000 1.369 133 H HN 0.491 nan 8.280 nan 0.000 0.492 134 E N -0.146 120.008 120.200 -0.077 0.000 2.106 134 E HA -0.116 4.235 4.350 0.000 0.000 0.192 134 E C 2.423 178.958 176.600 -0.109 0.000 0.984 134 E CA 1.029 57.350 56.400 -0.131 0.000 0.806 134 E CB 0.011 29.711 29.700 -0.000 0.000 0.750 134 E HN 0.472 nan 8.360 nan 0.000 0.458 135 L N 0.507 121.697 121.223 -0.055 0.000 2.109 135 L HA -0.142 4.198 4.340 0.000 0.000 0.207 135 L C 2.476 179.311 176.870 -0.059 0.000 1.086 135 L CA 0.728 55.542 54.840 -0.042 0.000 0.760 135 L CB -0.176 41.876 42.059 -0.012 0.000 0.910 135 L HN 0.053 nan 8.230 nan 0.000 0.437 136 S N -0.305 115.351 115.700 -0.073 0.000 2.368 136 S HA -0.186 4.285 4.470 0.000 0.000 0.225 136 S C 1.494 176.032 174.600 -0.103 0.000 1.030 136 S CA 1.378 59.533 58.200 -0.076 0.000 0.999 136 S CB -0.266 62.893 63.200 -0.068 0.000 0.844 136 S HN 0.440 nan 8.310 nan 0.000 0.459 137 D N 1.022 121.318 120.400 -0.173 0.000 2.117 137 D HA -0.025 4.615 4.640 0.000 0.000 0.198 137 D C 2.052 178.298 176.300 -0.091 0.000 0.982 137 D CA 0.613 54.518 54.000 -0.157 0.000 0.828 137 D CB -0.511 40.143 40.800 -0.243 0.000 0.967 137 D HN 0.179 nan 8.370 nan 0.000 0.464 138 V N 1.076 120.942 119.914 -0.080 0.000 2.332 138 V HA -0.188 3.933 4.120 0.000 0.000 0.248 138 V C 2.512 178.582 176.094 -0.039 0.000 1.055 138 V CA 2.112 64.383 62.300 -0.048 0.000 1.038 138 V CB -0.931 30.866 31.823 -0.043 0.000 0.651 138 V HN 0.254 nan 8.190 nan 0.000 0.450 139 G N -0.643 108.132 108.800 -0.042 0.000 2.402 139 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 139 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 139 G C 1.714 176.597 174.900 -0.028 0.000 1.162 139 G CA 0.716 45.797 45.100 -0.031 0.000 0.777 139 G HN 0.412 nan 8.290 nan 0.000 0.539 140 R N 0.547 121.026 120.500 -0.035 0.000 2.094 140 R HA -0.099 4.242 4.340 0.000 0.000 0.239 140 R C 3.046 179.331 176.300 -0.025 0.000 1.137 140 R CA 1.552 57.633 56.100 -0.030 0.000 0.943 140 R CB -0.471 29.806 30.300 -0.037 0.000 0.850 140 R HN 0.348 nan 8.270 nan 0.000 0.433 141 A N 1.019 123.823 122.820 -0.026 0.000 1.883 141 A HA -0.175 4.145 4.320 0.000 0.000 0.217 141 A C 2.194 179.770 177.584 -0.012 0.000 1.186 141 A CA 1.470 53.496 52.037 -0.017 0.000 0.624 141 A CB -0.611 18.381 19.000 -0.013 0.000 0.822 141 A HN 0.240 nan 8.150 nan 0.000 0.444 142 I N -0.317 120.246 120.570 -0.013 0.000 2.208 142 I HA -0.229 3.941 4.170 0.000 0.000 0.245 142 I C 2.253 178.363 176.117 -0.011 0.000 1.097 142 I CA 1.321 62.615 61.300 -0.010 0.000 1.363 142 I CB -0.356 37.636 38.000 -0.012 0.000 1.051 142 I HN 0.158 nan 8.210 nan 0.000 0.413 143 V N 0.705 120.611 119.914 -0.014 0.000 2.626 143 V HA -0.180 3.940 4.120 0.000 0.000 0.252 143 V C 2.536 178.618 176.094 -0.019 0.000 1.067 143 V CA 1.294 63.585 62.300 -0.015 0.000 1.081 143 V CB -0.820 30.994 31.823 -0.014 0.000 0.686 143 V HN 0.358 nan 8.190 nan 0.000 0.468 144 R N 0.935 121.423 120.500 -0.019 0.000 2.117 144 R HA -0.158 4.182 4.340 0.000 0.000 0.243 144 R C 2.028 178.317 176.300 -0.018 0.000 1.143 144 R CA 1.393 57.481 56.100 -0.021 0.000 0.968 144 R CB -1.137 29.152 30.300 -0.018 0.000 0.863 144 R HN 0.603 nan 8.270 nan 0.000 0.444 145 N N 0.954 119.646 118.700 -0.013 0.000 2.192 145 N HA -0.157 4.583 4.740 0.000 0.000 0.188 145 N C 1.783 177.286 175.510 -0.013 0.000 1.013 145 N CA 1.021 54.064 53.050 -0.011 0.000 0.863 145 N CB -0.144 38.339 38.487 -0.006 0.000 0.990 145 N HN 0.278 nan 8.380 nan 0.000 0.430 146 L N 0.630 121.844 121.223 -0.015 0.000 2.554 146 L HA 0.117 4.457 4.340 0.000 0.000 0.226 146 L C 1.090 177.946 176.870 -0.023 0.000 1.137 146 L CA 0.019 54.850 54.840 -0.016 0.000 0.863 146 L CB -0.087 41.964 42.059 -0.014 0.000 0.985 146 L HN 0.027 nan 8.230 nan 0.000 0.451 147 L N 0.000 121.206 121.223 -0.028 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 147 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502