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 2ofe_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYKITVRVYQ TNPNAFFHPV EKTVWKYANG GTWTITDDQH VLTMGGSGTS DATA SEQUENCE GTLRFHADNG ESFTATFGVH NYKRWCDIVT NLAADETGMV INQQYYSQKN DATA SEQUENCE REEARERQLS NYEVKNAKGR NFEIVYTEAE GNDLHANLII G 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.598 174.700 -0.170 0.000 1.109 1 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 2 Y N 0.547 120.852 120.300 0.008 0.000 2.393 2 Y HA 0.752 5.305 4.550 0.004 0.000 0.341 2 Y C 0.340 176.216 175.900 -0.040 0.000 0.988 2 Y CA -0.764 57.337 58.100 0.002 0.000 1.078 2 Y CB 2.222 40.695 38.460 0.023 0.000 1.203 2 Y HN 0.819 nan 8.280 nan 0.000 0.453 3 K N 4.026 124.476 120.400 0.084 0.000 2.324 3 K HA 0.699 5.021 4.320 0.004 0.000 0.253 3 K C -1.714 174.863 176.600 -0.039 0.000 0.932 3 K CA -0.511 55.765 56.287 -0.020 0.000 0.799 3 K CB 1.167 33.633 32.500 -0.055 0.000 1.154 3 K HN 0.732 nan 8.250 nan 0.000 0.425 4 I N 2.940 123.441 120.570 -0.114 0.000 2.447 4 I HA 0.192 4.364 4.170 0.004 0.000 0.287 4 I C -0.672 175.316 176.117 -0.214 0.000 1.023 4 I CA -0.725 60.498 61.300 -0.128 0.000 1.083 4 I CB 2.293 40.254 38.000 -0.065 0.000 1.245 4 I HN 0.517 nan 8.210 nan 0.000 0.434 5 T N 5.762 120.156 114.554 -0.267 0.000 2.758 5 T HA 0.463 4.815 4.350 0.004 0.000 0.285 5 T C -0.189 174.440 174.700 -0.118 0.000 0.981 5 T CA -0.426 61.567 62.100 -0.177 0.000 0.965 5 T CB 1.499 70.245 68.868 -0.204 0.000 0.927 5 T HN 0.166 nan 8.240 nan 0.000 0.448 6 V N 5.046 124.918 119.914 -0.071 0.000 2.384 6 V HA 0.484 4.606 4.120 0.004 0.000 0.287 6 V C 0.168 176.297 176.094 0.058 0.000 1.020 6 V CA -0.946 61.303 62.300 -0.086 0.000 0.850 6 V CB 1.465 33.128 31.823 -0.267 0.000 0.987 6 V HN 0.719 nan 8.190 nan 0.000 0.436 7 R N 3.117 123.669 120.500 0.086 0.000 2.338 7 R HA 0.665 5.008 4.340 0.004 0.000 0.317 7 R C -1.117 175.240 176.300 0.095 0.000 0.968 7 R CA -0.589 55.555 56.100 0.074 0.000 0.849 7 R CB 2.081 32.445 30.300 0.106 0.000 1.128 7 R HN 0.549 nan 8.270 nan 0.000 0.448 8 V N 4.594 124.517 119.914 0.014 0.000 2.383 8 V HA 0.234 4.356 4.120 0.004 0.000 0.275 8 V C -0.809 175.209 176.094 -0.127 0.000 1.036 8 V CA -0.578 61.739 62.300 0.029 0.000 0.889 8 V CB 0.621 32.499 31.823 0.091 0.000 0.985 8 V HN 0.603 nan 8.190 nan 0.000 0.459 9 Y N 3.351 123.652 120.300 0.002 0.000 2.356 9 Y HA 0.438 4.990 4.550 0.004 0.000 0.334 9 Y C 0.579 176.465 175.900 -0.023 0.000 0.958 9 Y CA -0.468 57.633 58.100 0.003 0.000 1.196 9 Y CB 1.271 39.727 38.460 -0.006 0.000 1.137 9 Y HN 0.559 nan 8.280 nan 0.000 0.485 10 Q N 1.741 121.606 119.800 0.108 0.000 2.331 10 Q HA 0.211 4.553 4.340 0.004 0.000 0.257 10 Q C 0.578 176.648 176.000 0.115 0.000 0.957 10 Q CA -0.208 55.648 55.803 0.088 0.000 0.923 10 Q CB 1.490 30.288 28.738 0.100 0.000 1.212 10 Q HN 0.864 nan 8.270 nan 0.000 0.443 11 T N -1.511 113.086 114.554 0.072 0.000 3.001 11 T HA 0.078 4.430 4.350 0.004 0.000 0.251 11 T C 0.413 175.143 174.700 0.050 0.000 1.040 11 T CA -0.133 62.002 62.100 0.058 0.000 0.985 11 T CB 0.291 69.166 68.868 0.012 0.000 1.011 11 T HN 0.259 nan 8.240 nan 0.000 0.509 12 N N 2.110 120.847 118.700 0.062 0.000 2.524 12 N HA 0.406 5.148 4.740 0.004 0.000 0.261 12 N C -2.561 173.014 175.510 0.107 0.000 0.998 12 N CA -2.212 50.874 53.050 0.060 0.000 0.915 12 N CB 2.059 40.562 38.487 0.025 0.000 1.187 12 N HN -0.057 nan 8.380 nan 0.000 0.507 13 P HA -0.037 nan 4.420 nan 0.000 0.236 13 P C 0.556 177.915 177.300 0.097 0.000 1.172 13 P CA 0.631 63.796 63.100 0.108 0.000 0.759 13 P CB 0.080 31.824 31.700 0.073 0.000 0.843 14 N N -0.463 118.286 118.700 0.083 0.000 2.461 14 N HA 0.113 4.856 4.740 0.004 0.000 0.188 14 N C 0.189 175.745 175.510 0.076 0.000 1.134 14 N CA 0.086 53.175 53.050 0.066 0.000 0.878 14 N CB -0.087 38.426 38.487 0.043 0.000 0.972 14 N HN 0.005 nan 8.380 nan 0.000 0.456 15 A N -0.860 122.032 122.820 0.121 0.000 2.610 15 A HA 0.670 4.992 4.320 0.004 0.000 0.291 15 A C -2.133 175.586 177.584 0.226 0.000 1.086 15 A CA -0.846 51.248 52.037 0.095 0.000 0.677 15 A CB 0.839 19.855 19.000 0.027 0.000 1.278 15 A HN 0.150 nan 8.150 nan 0.000 0.414 16 F N 0.752 120.688 119.950 -0.024 0.000 2.579 16 F HA 0.737 5.266 4.527 0.003 0.000 0.325 16 F C -1.722 174.126 175.800 0.079 0.000 1.162 16 F CA -0.962 57.102 58.000 0.108 0.000 0.946 16 F CB 1.104 40.169 39.000 0.109 0.000 1.211 16 F HN 0.446 nan 8.300 nan 0.000 0.447 17 F N 5.530 125.305 119.950 -0.292 0.000 2.397 17 F HA 0.482 5.012 4.527 0.004 0.000 0.331 17 F C 0.287 176.010 175.800 -0.128 0.000 1.090 17 F CA -0.356 57.597 58.000 -0.079 0.000 1.065 17 F CB 1.109 40.168 39.000 0.098 0.000 1.184 17 F HN 0.483 nan 8.300 nan 0.000 0.499 18 H N 0.520 119.731 119.070 0.236 0.000 2.961 18 H HA 0.454 5.012 4.556 0.004 0.000 0.371 18 H C -3.332 171.967 175.328 -0.048 0.000 1.190 18 H CA -2.817 53.326 56.048 0.159 0.000 1.138 18 H CB 1.622 31.471 29.762 0.145 0.000 1.816 18 H HN 0.225 nan 8.280 nan 0.000 0.551 19 P HA 0.003 nan 4.420 nan 0.000 0.276 19 P C 0.861 177.913 177.300 -0.413 0.000 1.235 19 P CA -0.223 62.349 63.100 -0.880 0.000 0.772 19 P CB 1.653 32.830 31.700 -0.872 0.000 0.871 20 V N -0.476 119.168 119.914 -0.449 0.000 3.432 20 V HA 0.440 4.563 4.120 0.004 0.000 0.298 20 V C 0.296 176.250 176.094 -0.234 0.000 1.464 20 V CA 0.224 62.373 62.300 -0.251 0.000 1.046 20 V CB -0.297 31.389 31.823 -0.229 0.000 0.887 20 V HN 0.514 nan 8.190 nan 0.000 0.441 21 E N 0.717 120.725 120.200 -0.319 0.000 2.378 21 E HA 0.515 4.868 4.350 0.004 0.000 0.283 21 E C -1.772 174.621 176.600 -0.346 0.000 0.979 21 E CA -0.615 55.636 56.400 -0.248 0.000 0.795 21 E CB 2.042 31.638 29.700 -0.174 0.000 1.221 21 E HN 0.430 nan 8.360 nan 0.000 0.428 22 K N 2.474 122.707 120.400 -0.279 0.000 2.637 22 K HA 0.341 4.663 4.320 0.004 0.000 0.248 22 K C -1.043 175.531 176.600 -0.043 0.000 0.971 22 K CA -0.710 55.325 56.287 -0.421 0.000 0.858 22 K CB 1.937 34.050 32.500 -0.646 0.000 1.170 22 K HN 0.578 nan 8.250 nan 0.000 0.443 23 T N -1.698 112.946 114.554 0.150 0.000 2.932 23 T HA 0.676 5.028 4.350 0.004 0.000 0.289 23 T C -0.316 174.659 174.700 0.459 0.000 1.039 23 T CA -0.777 61.493 62.100 0.283 0.000 1.024 23 T CB 1.589 70.581 68.868 0.207 0.000 1.090 23 T HN 0.133 nan 8.240 nan 0.000 0.496 24 V N 2.332 122.437 119.914 0.318 0.000 2.577 24 V HA 0.402 4.524 4.120 0.004 0.000 0.303 24 V C -0.420 175.818 176.094 0.240 0.000 1.042 24 V CA -1.216 61.228 62.300 0.241 0.000 0.872 24 V CB 1.715 33.605 31.823 0.112 0.000 0.998 24 V HN 0.986 nan 8.190 nan 0.000 0.423 25 W N 5.145 126.466 121.300 0.035 0.000 2.150 25 W HA 0.208 4.871 4.660 0.004 0.000 0.341 25 W C 1.158 177.605 176.519 -0.119 0.000 1.276 25 W CA -0.457 56.840 57.345 -0.079 0.000 1.238 25 W CB 1.151 30.512 29.460 -0.164 0.000 1.128 25 W HN 0.833 nan 8.180 nan 0.000 0.581 26 K N 2.594 122.234 120.400 -1.268 0.000 2.418 26 K HA -0.080 4.243 4.320 0.004 0.000 0.195 26 K C 0.064 176.350 176.600 -0.524 0.000 1.035 26 K CA 0.383 56.161 56.287 -0.849 0.000 1.003 26 K CB -0.259 31.692 32.500 -0.916 0.000 0.793 26 K HN 0.175 nan 8.250 nan 0.000 0.494 27 Y N 1.172 121.015 120.300 -0.762 0.000 2.296 27 Y HA 0.237 4.789 4.550 0.004 0.000 0.343 27 Y C 1.267 177.083 175.900 -0.140 0.000 1.292 27 Y CA -0.721 57.190 58.100 -0.315 0.000 1.490 27 Y CB 0.168 38.552 38.460 -0.128 0.000 1.359 27 Y HN 0.265 nan 8.280 nan 0.000 0.599 28 A N 1.925 124.799 122.820 0.090 0.000 2.783 28 A HA -0.312 4.010 4.320 0.004 0.000 0.292 28 A C 0.776 178.382 177.584 0.036 0.000 1.495 28 A CA 0.884 52.959 52.037 0.063 0.000 0.787 28 A CB -2.283 16.781 19.000 0.108 0.000 1.017 28 A HN 0.906 nan 8.150 nan 0.000 0.516 29 N N -3.074 115.627 118.700 0.001 0.000 2.741 29 N HA -0.144 4.599 4.740 0.004 0.000 0.251 29 N C 1.633 177.129 175.510 -0.023 0.000 1.112 29 N CA 2.370 55.412 53.050 -0.014 0.000 0.750 29 N CB -1.596 36.891 38.487 -0.000 0.000 1.119 29 N HN 2.606 nan 8.380 nan 0.000 0.561 30 G N -1.267 107.511 108.800 -0.038 0.000 2.574 30 G HA2 0.194 4.156 3.960 0.004 0.000 0.286 30 G HA3 0.194 4.156 3.960 0.004 0.000 0.286 30 G C 0.402 175.287 174.900 -0.024 0.000 1.212 30 G CA 0.823 45.895 45.100 -0.047 0.000 0.979 30 G HN 1.494 nan 8.290 nan 0.000 0.557 31 G N -3.266 105.514 108.800 -0.034 0.000 2.333 31 G HA2 0.760 4.722 3.960 0.004 0.000 0.288 31 G HA3 0.760 4.722 3.960 0.004 0.000 0.288 31 G C -0.504 174.360 174.900 -0.059 0.000 1.286 31 G CA 0.852 45.917 45.100 -0.057 0.000 0.865 31 G HN 2.763 nan 8.290 nan 0.000 0.506 32 T N -3.044 111.445 114.554 -0.108 0.000 2.956 32 T HA 0.594 4.946 4.350 0.004 0.000 0.312 32 T C -1.668 172.965 174.700 -0.111 0.000 1.151 32 T CA -0.490 61.581 62.100 -0.047 0.000 1.024 32 T CB 1.823 70.688 68.868 -0.004 0.000 1.140 32 T HN 0.686 nan 8.240 nan 0.000 0.473 33 W N 2.307 123.623 121.300 0.026 0.000 2.433 33 W HA 0.587 5.250 4.660 0.005 0.000 0.315 33 W C 0.659 177.196 176.519 0.029 0.000 1.087 33 W CA -0.224 57.139 57.345 0.029 0.000 1.205 33 W CB 2.042 31.522 29.460 0.033 0.000 1.288 33 W HN 1.096 nan 8.180 nan 0.000 0.504 34 T N 0.114 114.853 114.554 0.308 0.000 2.831 34 T HA 0.777 5.129 4.350 0.004 0.000 0.287 34 T C -0.982 173.813 174.700 0.157 0.000 1.070 34 T CA -0.911 61.297 62.100 0.180 0.000 1.010 34 T CB 1.583 70.507 68.868 0.093 0.000 1.264 34 T HN 0.231 nan 8.240 nan 0.000 0.532 35 I N 0.840 121.449 120.570 0.064 0.000 2.498 35 I HA 0.523 4.695 4.170 0.004 0.000 0.290 35 I C -0.725 175.384 176.117 -0.013 0.000 1.032 35 I CA -0.675 60.616 61.300 -0.015 0.000 1.073 35 I CB 2.508 40.463 38.000 -0.076 0.000 1.251 35 I HN 0.716 nan 8.210 nan 0.000 0.426 36 T N 3.351 117.892 114.554 -0.022 0.000 2.937 36 T HA 0.240 4.593 4.350 0.004 0.000 0.297 36 T C -0.766 173.922 174.700 -0.020 0.000 0.991 36 T CA -0.495 61.599 62.100 -0.010 0.000 0.990 36 T CB 1.131 70.004 68.868 0.009 0.000 0.991 36 T HN 0.635 nan 8.240 nan 0.000 0.440 37 D N 2.646 123.035 120.400 -0.018 0.000 2.689 37 D HA -0.148 4.494 4.640 0.004 0.000 0.237 37 D C 0.397 176.675 176.300 -0.037 0.000 1.148 37 D CA 1.177 55.166 54.000 -0.018 0.000 0.656 37 D CB -1.018 39.780 40.800 -0.003 0.000 1.050 37 D HN 0.814 nan 8.370 nan 0.000 0.426 38 D N -1.563 118.799 120.400 -0.064 0.000 3.046 38 D HA -0.211 4.432 4.640 0.004 0.000 0.210 38 D C 0.025 176.233 176.300 -0.153 0.000 1.124 38 D CA 1.347 55.287 54.000 -0.099 0.000 0.986 38 D CB -0.903 39.864 40.800 -0.055 0.000 1.118 38 D HN 0.622 nan 8.370 nan 0.000 0.416 39 Q N -0.118 119.607 119.800 -0.127 0.000 2.245 39 Q HA 0.397 4.739 4.340 0.004 0.000 0.256 39 Q C -0.031 175.882 176.000 -0.144 0.000 0.942 39 Q CA -0.552 55.194 55.803 -0.096 0.000 0.896 39 Q CB 1.516 30.252 28.738 -0.004 0.000 1.272 39 Q HN 0.276 nan 8.270 nan 0.000 0.442 40 H N 1.236 120.344 119.070 0.063 0.000 2.668 40 H HA 0.247 4.805 4.556 0.004 0.000 0.303 40 H C -0.758 174.698 175.328 0.214 0.000 1.074 40 H CA -0.134 55.999 56.048 0.141 0.000 1.406 40 H CB 0.774 30.573 29.762 0.061 0.000 1.442 40 H HN 0.260 nan 8.280 nan 0.000 0.482 41 V N 5.907 126.017 119.914 0.327 0.000 2.409 41 V HA 0.092 4.214 4.120 0.004 0.000 0.291 41 V C -0.143 175.940 176.094 -0.018 0.000 1.020 41 V CA -0.772 61.594 62.300 0.111 0.000 0.848 41 V CB 1.859 33.706 31.823 0.039 0.000 0.990 41 V HN 0.409 nan 8.190 nan 0.000 0.430 42 L N 5.401 126.402 121.223 -0.371 0.000 2.287 42 L HA 0.729 5.072 4.340 0.004 0.000 0.287 42 L C 0.108 176.751 176.870 -0.378 0.000 1.022 42 L CA 0.680 55.057 54.840 -0.771 0.000 0.814 42 L CB 1.701 42.963 42.059 -1.328 0.000 1.217 42 L HN 0.694 nan 8.230 nan 0.000 0.420 43 T N 6.483 120.867 114.554 -0.282 0.000 2.797 43 T HA 0.667 5.019 4.350 0.004 0.000 0.279 43 T C -0.298 174.332 174.700 -0.115 0.000 0.991 43 T CA -0.343 61.673 62.100 -0.139 0.000 0.979 43 T CB 1.165 69.985 68.868 -0.080 0.000 0.943 43 T HN 0.563 nan 8.240 nan 0.000 0.444 44 M N 1.187 120.768 119.600 -0.031 0.000 2.530 44 M HA 0.448 4.930 4.480 0.004 0.000 0.307 44 M C 1.466 177.807 176.300 0.067 0.000 1.161 44 M CA -0.847 54.461 55.300 0.013 0.000 0.903 44 M CB 2.012 34.639 32.600 0.045 0.000 1.711 44 M HN 0.759 nan 8.290 nan 0.000 0.451 45 G N 0.808 109.642 108.800 0.057 0.000 2.471 45 G HA2 0.350 4.313 3.960 0.004 0.000 0.219 45 G HA3 0.350 4.313 3.960 0.004 0.000 0.219 45 G C 0.475 175.441 174.900 0.110 0.000 1.125 45 G CA 0.780 45.916 45.100 0.061 0.000 0.775 45 G HN 0.903 nan 8.290 nan 0.000 0.548 46 G N -1.437 107.470 108.800 0.179 0.000 2.340 46 G HA2 0.398 4.360 3.960 0.004 0.000 0.299 46 G HA3 0.398 4.360 3.960 0.004 0.000 0.299 46 G C -0.926 174.129 174.900 0.258 0.000 1.291 46 G CA 0.240 45.507 45.100 0.278 0.000 0.841 46 G HN 0.390 nan 8.290 nan 0.000 0.500 47 S N -1.009 114.805 115.700 0.190 0.000 2.564 47 S HA 0.500 4.973 4.470 0.004 0.000 0.278 47 S C 1.326 175.903 174.600 -0.038 0.000 1.333 47 S CA 1.564 59.688 58.200 -0.127 0.000 1.048 47 S CB 0.549 63.503 63.200 -0.410 0.000 0.900 47 S HN 2.566 nan 8.310 nan 0.000 0.505 48 G N 2.072 110.896 108.800 0.039 0.000 2.175 48 G HA2 -0.133 3.830 3.960 0.004 0.000 0.182 48 G HA3 -0.133 3.830 3.960 0.004 0.000 0.182 48 G C 0.169 175.328 174.900 0.432 0.000 1.003 48 G CA 0.184 45.417 45.100 0.222 0.000 0.666 48 G HN 0.996 nan 8.290 nan 0.000 0.506 49 T N -0.568 114.207 114.554 0.368 0.000 2.693 49 T HA 0.888 5.241 4.350 0.004 0.000 0.278 49 T C -0.165 174.801 174.700 0.443 0.000 0.994 49 T CA 1.037 63.397 62.100 0.433 0.000 1.033 49 T CB 1.781 70.809 68.868 0.267 0.000 1.342 49 T HN 1.643 nan 8.240 nan 0.000 0.538 50 S N -1.197 114.738 115.700 0.391 0.000 2.636 50 S HA 0.762 5.235 4.470 0.004 0.000 0.266 50 S C -0.699 174.031 174.600 0.216 0.000 1.147 50 S CA -0.478 57.875 58.200 0.255 0.000 0.815 50 S CB 1.102 64.529 63.200 0.378 0.000 1.119 50 S HN 1.216 nan 8.310 nan 0.000 0.470 51 G N -0.138 108.765 108.800 0.171 0.000 2.667 51 G HA2 0.635 4.598 3.960 0.004 0.000 0.298 51 G HA3 0.635 4.598 3.960 0.004 0.000 0.298 51 G C -1.423 173.821 174.900 0.574 0.000 1.377 51 G CA -0.607 44.733 45.100 0.399 0.000 0.964 51 G HN 0.746 nan 8.290 nan 0.000 0.493 52 T N 1.713 116.582 114.554 0.526 0.000 2.807 52 T HA 0.523 4.875 4.350 0.004 0.000 0.279 52 T C -0.063 174.673 174.700 0.060 0.000 0.993 52 T CA -0.245 62.026 62.100 0.284 0.000 0.970 52 T CB 1.067 70.052 68.868 0.195 0.000 0.950 52 T HN 0.306 nan 8.240 nan 0.000 0.441 53 L N 3.316 124.511 121.223 -0.048 0.000 2.282 53 L HA 0.595 4.938 4.340 0.004 0.000 0.288 53 L C 0.433 177.134 176.870 -0.282 0.000 1.033 53 L CA -0.841 53.775 54.840 -0.373 0.000 0.807 53 L CB 1.345 43.155 42.059 -0.415 0.000 1.209 53 L HN 0.382 nan 8.230 nan 0.000 0.423 54 R N 2.585 122.832 120.500 -0.420 0.000 2.393 54 R HA 0.591 4.934 4.340 0.004 0.000 0.310 54 R C -1.488 174.450 176.300 -0.602 0.000 0.968 54 R CA -0.422 55.449 56.100 -0.382 0.000 0.867 54 R CB 1.020 31.179 30.300 -0.236 0.000 1.124 54 R HN 0.324 nan 8.270 nan 0.000 0.450 55 F N 1.801 121.348 119.950 -0.671 0.000 2.522 55 F HA 0.382 4.911 4.527 0.003 0.000 0.324 55 F C -0.068 175.596 175.800 -0.225 0.000 1.077 55 F CA -0.553 57.129 58.000 -0.531 0.000 0.944 55 F CB 1.835 40.350 39.000 -0.809 0.000 1.175 55 F HN 0.574 nan 8.300 nan 0.000 0.468 56 H N 0.743 119.758 119.070 -0.092 0.000 2.771 56 H HA 0.778 5.336 4.556 0.003 0.000 0.361 56 H C -1.417 173.767 175.328 -0.240 0.000 1.108 56 H CA -0.645 55.329 56.048 -0.123 0.000 1.201 56 H CB 1.569 31.181 29.762 -0.250 0.000 1.681 56 H HN 0.798 nan 8.280 nan 0.000 0.534 57 A N 2.440 124.878 122.820 -0.637 0.000 2.337 57 A HA 0.259 4.581 4.320 0.004 0.000 0.331 57 A C 0.459 177.881 177.584 -0.269 0.000 1.137 57 A CA -0.242 51.425 52.037 -0.615 0.000 0.807 57 A CB 0.639 18.868 19.000 -1.286 0.000 1.250 57 A HN 0.956 nan 8.150 nan 0.000 0.468 58 D N 0.777 121.166 120.400 -0.018 0.000 2.378 58 D HA -0.161 4.481 4.640 0.004 0.000 0.222 58 D C 0.677 176.982 176.300 0.009 0.000 0.980 58 D CA 1.167 55.216 54.000 0.081 0.000 0.907 58 D CB -0.234 40.640 40.800 0.123 0.000 0.899 58 D HN 0.526 nan 8.370 nan 0.000 0.527 59 N N -0.170 118.483 118.700 -0.079 0.000 2.461 59 N HA 0.069 4.811 4.740 0.004 0.000 0.188 59 N C 1.569 177.037 175.510 -0.069 0.000 1.134 59 N CA 0.784 53.799 53.050 -0.058 0.000 0.878 59 N CB 0.095 38.548 38.487 -0.057 0.000 0.972 59 N HN 0.319 nan 8.380 nan 0.000 0.456 60 G N -0.658 108.058 108.800 -0.141 0.000 2.213 60 G HA2 -0.266 3.696 3.960 0.004 0.000 0.226 60 G HA3 -0.266 3.696 3.960 0.004 0.000 0.226 60 G C -0.310 174.458 174.900 -0.220 0.000 0.992 60 G CA 0.009 45.028 45.100 -0.135 0.000 0.632 60 G HN 0.478 nan 8.290 nan 0.000 0.511 61 E N 0.951 121.029 120.200 -0.203 0.000 2.404 61 E HA 0.518 4.871 4.350 0.004 0.000 0.261 61 E C 0.478 177.075 176.600 -0.005 0.000 1.074 61 E CA 0.721 57.123 56.400 0.003 0.000 0.917 61 E CB 0.996 30.832 29.700 0.226 0.000 0.965 61 E HN 0.744 nan 8.360 nan 0.000 0.433 62 S N 1.210 117.046 115.700 0.225 0.000 2.587 62 S HA 0.722 5.194 4.470 0.004 0.000 0.269 62 S C -1.176 173.543 174.600 0.198 0.000 1.154 62 S CA -1.089 57.243 58.200 0.221 0.000 0.824 62 S CB 1.004 64.262 63.200 0.097 0.000 1.118 62 S HN 0.534 nan 8.310 nan 0.000 0.462 63 F N -1.625 118.264 119.950 -0.102 0.000 2.741 63 F HA 0.818 5.347 4.527 0.003 0.000 0.311 63 F C -0.858 174.877 175.800 -0.108 0.000 1.149 63 F CA -0.509 57.330 58.000 -0.269 0.000 0.930 63 F CB 1.012 39.533 39.000 -0.798 0.000 1.312 63 F HN 0.835 nan 8.300 nan 0.000 0.450 64 T N 0.076 114.632 114.554 0.004 0.000 2.859 64 T HA 0.862 5.214 4.350 0.004 0.000 0.281 64 T C -0.659 174.129 174.700 0.146 0.000 1.005 64 T CA -0.302 61.795 62.100 -0.004 0.000 1.025 64 T CB 1.479 70.373 68.868 0.043 0.000 0.977 64 T HN 1.404 nan 8.240 nan 0.000 0.458 65 A N 2.684 125.567 122.820 0.105 0.000 2.311 65 A HA 0.684 5.007 4.320 0.004 0.000 0.306 65 A C 0.103 177.567 177.584 -0.200 0.000 1.189 65 A CA -0.783 51.248 52.037 -0.010 0.000 0.791 65 A CB 0.806 19.910 19.000 0.173 0.000 1.172 65 A HN 0.853 nan 8.150 nan 0.000 0.481 66 T N 2.411 116.701 114.554 -0.439 0.000 2.823 66 T HA 0.690 5.043 4.350 0.004 0.000 0.279 66 T C -0.965 173.150 174.700 -0.975 0.000 0.998 66 T CA 0.093 61.912 62.100 -0.469 0.000 0.994 66 T CB 0.388 69.015 68.868 -0.402 0.000 0.960 66 T HN 0.356 nan 8.240 nan 0.000 0.448 67 F N 0.960 120.645 119.950 -0.441 0.000 2.540 67 F HA 0.794 5.324 4.527 0.004 0.000 0.317 67 F C 0.709 176.094 175.800 -0.692 0.000 1.104 67 F CA -0.584 57.121 58.000 -0.492 0.000 0.913 67 F CB 2.456 41.393 39.000 -0.105 0.000 1.170 67 F HN 0.849 nan 8.300 nan 0.000 0.450 68 G N 0.520 108.851 108.800 -0.781 0.000 2.554 68 G HA2 0.598 4.560 3.960 0.004 0.000 0.306 68 G HA3 0.598 4.560 3.960 0.004 0.000 0.306 68 G C -2.407 172.346 174.900 -0.245 0.000 1.320 68 G CA -0.744 44.058 45.100 -0.497 0.000 0.800 68 G HN 0.475 nan 8.290 nan 0.000 0.481 69 V N 0.547 120.513 119.914 0.086 0.000 2.531 69 V HA 0.600 4.723 4.120 0.004 0.000 0.301 69 V C -1.086 175.133 176.094 0.209 0.000 1.034 69 V CA -0.653 61.660 62.300 0.021 0.000 0.865 69 V CB 1.552 33.085 31.823 -0.484 0.000 0.995 69 V HN 0.985 nan 8.190 nan 0.000 0.424 70 H N 4.788 123.921 119.070 0.105 0.000 2.589 70 H HA 0.406 4.964 4.556 0.004 0.000 0.335 70 H C 0.486 175.717 175.328 -0.162 0.000 1.019 70 H CA -0.204 55.818 56.048 -0.043 0.000 1.213 70 H CB 0.845 30.526 29.762 -0.135 0.000 1.472 70 H HN 0.761 nan 8.280 nan 0.000 0.508 71 N N 4.529 122.701 118.700 -0.880 0.000 2.714 71 N HA -0.301 4.442 4.740 0.004 0.000 0.252 71 N C -0.754 174.489 175.510 -0.444 0.000 1.014 71 N CA 1.153 53.717 53.050 -0.811 0.000 0.735 71 N CB -0.589 37.515 38.487 -0.638 0.000 0.924 71 N HN 0.846 nan 8.380 nan 0.000 0.540 72 Y N -3.747 116.460 120.300 -0.154 0.000 4.907 72 Y HA -0.291 4.262 4.550 0.004 0.000 0.246 72 Y C 0.336 176.192 175.900 -0.073 0.000 0.968 72 Y CA 1.261 59.309 58.100 -0.086 0.000 1.961 72 Y CB -1.812 36.681 38.460 0.053 0.000 1.487 72 Y HN 0.272 nan 8.280 nan 0.000 0.575 73 K N 1.356 121.739 120.400 -0.029 0.000 2.318 73 K HA 0.547 4.869 4.320 0.004 0.000 0.249 73 K C 0.193 176.768 176.600 -0.041 0.000 0.942 73 K CA -1.315 54.969 56.287 -0.004 0.000 0.808 73 K CB 1.799 34.316 32.500 0.030 0.000 1.189 73 K HN 0.054 nan 8.250 nan 0.000 0.428 74 R N 2.500 122.929 120.500 -0.119 0.000 2.694 74 R HA 0.206 4.548 4.340 0.004 0.000 0.268 74 R C -0.668 175.604 176.300 -0.047 0.000 1.061 74 R CA 0.015 55.981 56.100 -0.223 0.000 1.133 74 R CB 0.354 30.228 30.300 -0.710 0.000 1.020 74 R HN 0.780 nan 8.270 nan 0.000 0.475 75 W N 1.168 122.387 121.300 -0.136 0.000 3.029 75 W HA 0.591 5.253 4.660 0.003 0.000 0.339 75 W C -1.544 174.996 176.519 0.035 0.000 1.198 75 W CA -1.232 56.065 57.345 -0.079 0.000 1.148 75 W CB 0.699 30.094 29.460 -0.107 0.000 1.451 75 W HN 0.918 nan 8.180 nan 0.000 0.564 76 C N 0.769 120.182 119.300 0.188 0.000 3.239 76 C HA 0.801 5.264 4.460 0.004 0.000 0.317 76 C C -1.445 173.552 174.990 0.012 0.000 1.310 76 C CA -0.425 58.510 59.018 -0.140 0.000 1.371 76 C CB 1.605 29.331 27.740 -0.024 0.000 1.714 76 C HN 0.827 nan 8.230 nan 0.000 0.473 77 D N -0.329 119.982 120.400 -0.148 0.000 2.654 77 D HA 0.719 5.361 4.640 0.004 0.000 0.231 77 D C -1.569 174.754 176.300 0.038 0.000 1.239 77 D CA -0.319 53.655 54.000 -0.044 0.000 0.790 77 D CB 1.706 42.588 40.800 0.135 0.000 1.480 77 D HN 0.771 nan 8.370 nan 0.000 0.442 78 I N 1.717 122.413 120.570 0.211 0.000 2.465 78 I HA 0.521 4.693 4.170 0.004 0.000 0.291 78 I C -0.727 175.506 176.117 0.194 0.000 1.014 78 I CA -1.006 60.413 61.300 0.197 0.000 1.093 78 I CB 2.124 40.229 38.000 0.174 0.000 1.267 78 I HN 0.117 nan 8.210 nan 0.000 0.431 79 V N 4.569 124.564 119.914 0.135 0.000 2.487 79 V HA 0.568 4.691 4.120 0.004 0.000 0.298 79 V C -0.080 176.040 176.094 0.043 0.000 1.028 79 V CA -0.347 62.005 62.300 0.087 0.000 0.860 79 V CB 1.783 33.644 31.823 0.064 0.000 0.991 79 V HN 0.839 nan 8.190 nan 0.000 0.427 80 T N 2.129 116.696 114.554 0.021 0.000 2.676 80 T HA 0.414 4.766 4.350 0.004 0.000 0.269 80 T C 0.120 174.840 174.700 0.034 0.000 0.952 80 T CA -0.354 61.745 62.100 -0.001 0.000 1.040 80 T CB 0.943 69.761 68.868 -0.083 0.000 1.352 80 T HN 0.789 nan 8.240 nan 0.000 0.554 81 N N 0.939 119.672 118.700 0.055 0.000 2.727 81 N HA -0.132 4.610 4.740 0.004 0.000 0.249 81 N C -0.529 175.005 175.510 0.041 0.000 1.048 81 N CA 0.396 53.479 53.050 0.055 0.000 0.714 81 N CB -1.741 36.775 38.487 0.049 0.000 0.959 81 N HN 0.539 nan 8.380 nan 0.000 0.544 82 L N 0.207 121.455 121.223 0.042 0.000 2.455 82 L HA 0.284 4.626 4.340 0.004 0.000 0.272 82 L C 1.407 178.296 176.870 0.033 0.000 1.174 82 L CA -0.128 54.731 54.840 0.031 0.000 0.869 82 L CB 0.412 42.491 42.059 0.033 0.000 1.130 82 L HN 0.253 nan 8.230 nan 0.000 0.474 83 A N 3.000 125.832 122.820 0.020 0.000 2.346 83 A HA 0.474 4.796 4.320 0.004 0.000 0.252 83 A C 1.252 178.849 177.584 0.021 0.000 1.089 83 A CA 0.325 52.374 52.037 0.019 0.000 0.797 83 A CB 0.547 19.552 19.000 0.009 0.000 1.047 83 A HN 0.933 nan 8.150 nan 0.000 0.494 84 A N 0.412 123.246 122.820 0.022 0.000 2.024 84 A HA -0.133 4.190 4.320 0.004 0.000 0.220 84 A C 1.310 178.898 177.584 0.007 0.000 1.164 84 A CA 2.025 54.073 52.037 0.019 0.000 0.643 84 A CB -0.584 18.427 19.000 0.017 0.000 0.806 84 A HN 0.881 nan 8.150 nan 0.000 0.451 85 D N -0.278 120.125 120.400 0.004 0.000 2.328 85 D HA 0.018 4.660 4.640 0.004 0.000 0.221 85 D C 0.069 176.366 176.300 -0.004 0.000 1.072 85 D CA 0.121 54.121 54.000 -0.001 0.000 0.850 85 D CB -0.401 40.398 40.800 -0.001 0.000 0.922 85 D HN 0.510 nan 8.370 nan 0.000 0.516 86 E N 1.193 121.391 120.200 -0.003 0.000 2.206 86 E HA 0.150 4.503 4.350 0.004 0.000 0.244 86 E C 0.052 176.649 176.600 -0.006 0.000 1.055 86 E CA -0.292 56.104 56.400 -0.008 0.000 0.970 86 E CB 0.481 30.175 29.700 -0.010 0.000 1.256 86 E HN 0.309 nan 8.360 nan 0.000 0.456 87 T N -2.389 112.161 114.554 -0.007 0.000 2.754 87 T HA 0.194 4.547 4.350 0.004 0.000 0.286 87 T C 1.533 176.230 174.700 -0.006 0.000 0.997 87 T CA -0.275 61.817 62.100 -0.012 0.000 0.982 87 T CB 1.446 70.306 68.868 -0.013 0.000 1.027 87 T HN 0.274 nan 8.240 nan 0.000 0.529 88 G N 0.574 109.365 108.800 -0.016 0.000 2.440 88 G HA2 -0.226 3.736 3.960 0.004 0.000 0.218 88 G HA3 -0.226 3.736 3.960 0.004 0.000 0.218 88 G C 1.543 176.475 174.900 0.053 0.000 1.154 88 G CA 1.295 46.397 45.100 0.004 0.000 0.767 88 G HN 0.922 nan 8.290 nan 0.000 0.552 89 M N -0.087 119.544 119.600 0.052 0.000 2.213 89 M HA 0.066 4.548 4.480 0.004 0.000 0.263 89 M C 2.268 178.614 176.300 0.078 0.000 1.062 89 M CA 1.337 56.691 55.300 0.091 0.000 1.105 89 M CB -0.575 32.076 32.600 0.084 0.000 1.385 89 M HN -0.016 nan 8.290 nan 0.000 0.417 90 V N 1.549 121.486 119.914 0.038 0.000 2.261 90 V HA -0.232 3.891 4.120 0.004 0.000 0.246 90 V C 2.744 178.826 176.094 -0.020 0.000 1.047 90 V CA 1.558 63.864 62.300 0.009 0.000 1.015 90 V CB -0.674 31.145 31.823 -0.006 0.000 0.642 90 V HN 0.487 nan 8.190 nan 0.000 0.446 91 I N 0.657 121.221 120.570 -0.008 0.000 2.179 91 I HA -0.214 3.958 4.170 0.004 0.000 0.242 91 I C 2.438 178.570 176.117 0.026 0.000 1.088 91 I CA 1.671 62.949 61.300 -0.037 0.000 1.357 91 I CB -1.585 36.432 38.000 0.029 0.000 1.051 91 I HN 0.404 nan 8.210 nan 0.000 0.409 92 N N 1.204 119.999 118.700 0.157 0.000 2.104 92 N HA -0.259 4.483 4.740 0.004 0.000 0.190 92 N C 1.900 177.465 175.510 0.092 0.000 1.024 92 N CA 1.585 54.804 53.050 0.281 0.000 0.853 92 N CB -0.219 38.434 38.487 0.277 0.000 1.008 92 N HN 0.456 nan 8.380 nan 0.000 0.424 93 Q N 0.157 119.916 119.800 -0.069 0.000 2.167 93 Q HA -0.095 4.248 4.340 0.004 0.000 0.202 93 Q C 1.842 177.645 176.000 -0.329 0.000 0.970 93 Q CA 1.139 56.727 55.803 -0.359 0.000 0.855 93 Q CB 0.020 28.701 28.738 -0.095 0.000 0.911 93 Q HN 0.491 nan 8.270 nan 0.000 0.438 94 Q N -0.835 118.805 119.800 -0.266 0.000 2.226 94 Q HA -0.186 4.156 4.340 0.004 0.000 0.204 94 Q C 1.171 176.878 176.000 -0.487 0.000 0.975 94 Q CA 1.176 56.769 55.803 -0.350 0.000 0.866 94 Q CB -0.017 28.495 28.738 -0.377 0.000 0.915 94 Q HN 0.519 nan 8.270 nan 0.000 0.440 95 Y N -1.648 118.394 120.300 -0.428 0.000 2.651 95 Y HA -0.179 4.373 4.550 0.004 0.000 0.296 95 Y C 0.565 175.801 175.900 -1.106 0.000 1.150 95 Y CA 0.815 58.460 58.100 -0.757 0.000 1.348 95 Y CB 0.102 38.075 38.460 -0.813 0.000 0.983 95 Y HN 0.189 nan 8.280 nan 0.000 0.555 96 Y N -2.411 117.676 120.300 -0.355 0.000 2.641 96 Y HA 0.202 4.754 4.550 0.004 0.000 0.248 96 Y C 1.412 177.223 175.900 -0.148 0.000 1.170 96 Y CA 0.148 58.082 58.100 -0.276 0.000 1.201 96 Y CB 0.415 38.583 38.460 -0.487 0.000 1.232 96 Y HN 0.102 nan 8.280 nan 0.000 0.537 97 S N -2.363 113.272 115.700 -0.108 0.000 2.597 97 S HA 0.065 4.538 4.470 0.004 0.000 0.275 97 S C 0.204 174.741 174.600 -0.106 0.000 1.040 97 S CA -0.462 57.702 58.200 -0.060 0.000 1.187 97 S CB 0.208 63.396 63.200 -0.020 0.000 0.988 97 S HN 0.208 nan 8.310 nan 0.000 0.490 98 Q N 1.782 121.478 119.800 -0.173 0.000 2.322 98 Q HA 0.431 4.774 4.340 0.004 0.000 0.256 98 Q C 0.689 176.576 176.000 -0.188 0.000 0.960 98 Q CA -0.350 55.349 55.803 -0.173 0.000 0.934 98 Q CB 1.365 29.978 28.738 -0.210 0.000 1.200 98 Q HN 0.251 nan 8.270 nan 0.000 0.435 99 K N 3.465 123.781 120.400 -0.139 0.000 2.044 99 K HA -0.254 4.069 4.320 0.004 0.000 0.210 99 K C 1.547 178.053 176.600 -0.157 0.000 1.049 99 K CA 2.467 58.673 56.287 -0.134 0.000 0.927 99 K CB 0.000 32.443 32.500 -0.095 0.000 0.713 99 K HN 0.798 nan 8.250 nan 0.000 0.443 100 N N 0.481 119.092 118.700 -0.150 0.000 2.166 100 N HA -0.201 4.541 4.740 0.004 0.000 0.186 100 N C 1.445 176.842 175.510 -0.190 0.000 1.019 100 N CA 1.418 54.380 53.050 -0.146 0.000 0.856 100 N CB -0.396 38.021 38.487 -0.116 0.000 0.993 100 N HN 0.217 nan 8.380 nan 0.000 0.426 101 R N 0.695 121.038 120.500 -0.262 0.000 2.075 101 R HA 0.021 4.364 4.340 0.004 0.000 0.232 101 R C 2.073 178.203 176.300 -0.284 0.000 1.126 101 R CA 1.126 57.018 56.100 -0.347 0.000 0.963 101 R CB -0.319 29.547 30.300 -0.724 0.000 0.858 101 R HN 0.513 nan 8.270 nan 0.000 0.435 102 E N 1.010 121.014 120.200 -0.328 0.000 2.070 102 E HA -0.216 4.136 4.350 0.004 0.000 0.197 102 E C 1.940 178.312 176.600 -0.381 0.000 1.004 102 E CA 1.382 57.554 56.400 -0.381 0.000 0.805 102 E CB -0.046 29.483 29.700 -0.285 0.000 0.744 102 E HN 0.456 nan 8.360 nan 0.000 0.451 103 E N 0.435 120.471 120.200 -0.273 0.000 2.110 103 E HA -0.172 4.180 4.350 0.004 0.000 0.193 103 E C 2.102 178.548 176.600 -0.257 0.000 0.988 103 E CA 0.780 57.038 56.400 -0.236 0.000 0.804 103 E CB -0.110 29.494 29.700 -0.160 0.000 0.745 103 E HN 0.238 nan 8.360 nan 0.000 0.458 104 A N 1.814 124.487 122.820 -0.245 0.000 1.877 104 A HA -0.240 4.083 4.320 0.004 0.000 0.216 104 A C 2.129 179.503 177.584 -0.351 0.000 1.186 104 A CA 1.726 53.621 52.037 -0.237 0.000 0.620 104 A CB -0.532 18.377 19.000 -0.151 0.000 0.822 104 A HN 0.128 nan 8.150 nan 0.000 0.443 105 R N 0.059 120.173 120.500 -0.643 0.000 2.083 105 R HA -0.177 4.165 4.340 0.004 0.000 0.237 105 R C 1.826 177.570 176.300 -0.927 0.000 1.137 105 R CA 1.953 57.253 56.100 -1.333 0.000 0.951 105 R CB -0.369 28.782 30.300 -1.914 0.000 0.851 105 R HN 0.644 nan 8.270 nan 0.000 0.434 106 E N -0.159 119.589 120.200 -0.753 0.000 2.409 106 E HA -0.121 4.231 4.350 0.004 0.000 0.198 106 E C 1.939 178.393 176.600 -0.243 0.000 1.024 106 E CA 0.400 56.418 56.400 -0.636 0.000 0.861 106 E CB 0.063 29.459 29.700 -0.506 0.000 0.788 106 E HN 0.365 nan 8.360 nan 0.000 0.521 107 R N 0.615 120.992 120.500 -0.205 0.000 2.237 107 R HA -0.071 4.272 4.340 0.004 0.000 0.219 107 R C 0.286 176.578 176.300 -0.013 0.000 1.080 107 R CA 0.434 56.484 56.100 -0.085 0.000 0.995 107 R CB -0.071 30.179 30.300 -0.083 0.000 0.875 107 R HN 0.198 nan 8.270 nan 0.000 0.462 108 Q N 0.435 120.241 119.800 0.010 0.000 2.451 108 Q HA -0.172 4.170 4.340 0.004 0.000 0.305 108 Q C -0.971 175.079 176.000 0.083 0.000 1.345 108 Q CA 0.237 56.102 55.803 0.103 0.000 0.854 108 Q CB -1.600 27.195 28.738 0.095 0.000 1.162 108 Q HN 0.384 nan 8.270 nan 0.000 0.440 109 L N 0.524 121.809 121.223 0.104 0.000 2.410 109 L HA 0.080 4.423 4.340 0.004 0.000 0.273 109 L C 1.591 178.531 176.870 0.116 0.000 1.152 109 L CA 0.681 55.585 54.840 0.107 0.000 0.855 109 L CB 0.794 42.926 42.059 0.122 0.000 1.129 109 L HN 0.369 nan 8.230 nan 0.000 0.463 110 S N 1.343 117.107 115.700 0.108 0.000 2.575 110 S HA 0.031 4.504 4.470 0.004 0.000 0.215 110 S C 0.404 175.209 174.600 0.341 0.000 0.966 110 S CA -0.396 57.904 58.200 0.166 0.000 0.911 110 S CB -0.087 63.161 63.200 0.080 0.000 0.780 110 S HN 0.811 nan 8.310 nan 0.000 0.514 111 N N -0.685 118.168 118.700 0.254 0.000 2.455 111 N HA 0.312 5.055 4.740 0.004 0.000 0.285 111 N C -2.437 173.228 175.510 0.259 0.000 1.080 111 N CA -0.323 52.860 53.050 0.222 0.000 0.932 111 N CB 1.948 40.523 38.487 0.145 0.000 1.610 111 N HN 0.226 nan 8.380 nan 0.000 0.493 112 Y N 2.194 122.533 120.300 0.066 0.000 2.482 112 Y HA 0.295 4.847 4.550 0.004 0.000 0.334 112 Y C -1.681 174.225 175.900 0.011 0.000 1.091 112 Y CA -0.543 57.580 58.100 0.038 0.000 1.027 112 Y CB 1.352 39.840 38.460 0.046 0.000 1.306 112 Y HN 0.612 nan 8.280 nan 0.000 0.446 113 E N 4.277 124.003 120.200 -0.790 0.000 2.367 113 E HA 0.799 5.151 4.350 0.004 0.000 0.273 113 E C -2.166 173.938 176.600 -0.826 0.000 0.903 113 E CA -1.180 54.843 56.400 -0.628 0.000 0.764 113 E CB 3.054 32.567 29.700 -0.312 0.000 1.252 113 E HN 0.497 nan 8.360 nan 0.000 0.446 114 V N 0.686 120.348 119.914 -0.419 0.000 3.204 114 V HA 0.437 4.560 4.120 0.004 0.000 0.298 114 V C -1.779 174.291 176.094 -0.041 0.000 1.328 114 V CA -0.788 61.383 62.300 -0.216 0.000 1.035 114 V CB 2.460 34.225 31.823 -0.096 0.000 1.095 114 V HN 0.747 nan 8.190 nan 0.000 0.442 115 K N 3.068 123.463 120.400 -0.009 0.000 2.156 115 K HA 0.543 4.865 4.320 0.004 0.000 0.254 115 K C -0.594 176.076 176.600 0.117 0.000 0.950 115 K CA -0.762 55.537 56.287 0.021 0.000 0.849 115 K CB 1.404 33.881 32.500 -0.039 0.000 1.100 115 K HN 0.830 nan 8.250 nan 0.000 0.434 116 N N 0.432 119.252 118.700 0.200 0.000 2.418 116 N HA 0.135 4.877 4.740 0.004 0.000 0.283 116 N C 0.572 176.142 175.510 0.099 0.000 1.267 116 N CA -0.343 52.821 53.050 0.189 0.000 0.975 116 N CB 0.233 38.906 38.487 0.309 0.000 1.167 116 N HN 0.515 nan 8.380 nan 0.000 0.581 117 A N -0.523 122.350 122.820 0.087 0.000 2.067 117 A HA -0.104 4.219 4.320 0.004 0.000 0.219 117 A C 1.658 179.270 177.584 0.046 0.000 1.158 117 A CA 1.062 53.132 52.037 0.055 0.000 0.661 117 A CB -0.614 18.416 19.000 0.050 0.000 0.801 117 A HN 0.726 nan 8.150 nan 0.000 0.452 118 K N -1.589 118.848 120.400 0.061 0.000 2.459 118 K HA 0.192 4.515 4.320 0.004 0.000 0.193 118 K C 1.075 177.684 176.600 0.014 0.000 1.030 118 K CA 0.494 56.807 56.287 0.043 0.000 1.026 118 K CB 0.001 32.540 32.500 0.064 0.000 0.809 118 K HN 0.635 nan 8.250 nan 0.000 0.504 119 G N 2.192 110.995 108.800 0.004 0.000 2.157 119 G HA2 -0.292 3.671 3.960 0.004 0.000 0.239 119 G HA3 -0.292 3.671 3.960 0.004 0.000 0.239 119 G C -0.072 174.769 174.900 -0.098 0.000 0.982 119 G CA -0.144 44.934 45.100 -0.037 0.000 0.650 119 G HN 0.313 nan 8.290 nan 0.000 0.527 120 R N 0.394 120.818 120.500 -0.126 0.000 2.389 120 R HA 0.401 4.743 4.340 0.004 0.000 0.295 120 R C 0.202 176.154 176.300 -0.579 0.000 1.075 120 R CA -0.276 55.616 56.100 -0.346 0.000 1.005 120 R CB 0.178 30.249 30.300 -0.382 0.000 0.987 120 R HN 0.252 nan 8.270 nan 0.000 0.452 121 N N 2.559 120.881 118.700 -0.630 0.000 2.518 121 N HA 0.239 4.981 4.740 0.004 0.000 0.283 121 N C -1.671 173.255 175.510 -0.974 0.000 1.119 121 N CA -0.081 52.616 53.050 -0.588 0.000 0.983 121 N CB 0.581 38.857 38.487 -0.351 0.000 1.139 121 N HN 0.297 nan 8.380 nan 0.000 0.465 122 F N 0.549 120.272 119.950 -0.378 0.000 2.556 122 F HA 0.408 4.937 4.527 0.002 0.000 0.314 122 F C 0.155 175.737 175.800 -0.363 0.000 1.106 122 F CA -0.815 56.882 58.000 -0.505 0.000 0.911 122 F CB 1.935 40.468 39.000 -0.778 0.000 1.190 122 F HN 0.362 nan 8.300 nan 0.000 0.448 123 E N 3.352 123.470 120.200 -0.136 0.000 2.292 123 E HA 0.645 4.997 4.350 0.004 0.000 0.272 123 E C -1.758 174.823 176.600 -0.032 0.000 0.881 123 E CA -0.591 55.748 56.400 -0.102 0.000 0.754 123 E CB 2.104 31.734 29.700 -0.116 0.000 1.201 123 E HN 0.646 nan 8.360 nan 0.000 0.425 124 I N 3.912 124.494 120.570 0.020 0.000 2.406 124 I HA 0.408 4.581 4.170 0.004 0.000 0.290 124 I C -0.885 175.283 176.117 0.086 0.000 0.999 124 I CA -1.028 60.310 61.300 0.062 0.000 1.124 124 I CB 1.974 40.000 38.000 0.043 0.000 1.289 124 I HN 0.272 nan 8.210 nan 0.000 0.441 125 V N 7.631 127.582 119.914 0.062 0.000 2.525 125 V HA 0.420 4.542 4.120 0.004 0.000 0.299 125 V C -1.278 174.876 176.094 0.099 0.000 1.034 125 V CA -0.391 61.973 62.300 0.108 0.000 0.863 125 V CB 1.640 33.502 31.823 0.064 0.000 0.999 125 V HN 0.469 nan 8.190 nan 0.000 0.423 126 Y N 4.746 125.123 120.300 0.129 0.000 2.436 126 Y HA 0.265 4.817 4.550 0.004 0.000 0.343 126 Y C 1.890 177.858 175.900 0.112 0.000 1.008 126 Y CA 0.638 58.820 58.100 0.138 0.000 1.241 126 Y CB 1.689 40.231 38.460 0.136 0.000 1.153 126 Y HN 0.828 nan 8.280 nan 0.000 0.521 127 T N -1.495 113.194 114.554 0.224 0.000 3.014 127 T HA -0.013 4.339 4.350 0.004 0.000 0.263 127 T C 0.398 175.196 174.700 0.164 0.000 1.078 127 T CA 0.451 62.644 62.100 0.155 0.000 1.135 127 T CB 0.079 69.010 68.868 0.104 0.000 0.895 127 T HN 0.401 nan 8.240 nan 0.000 0.480 128 E N 0.843 121.188 120.200 0.242 0.000 2.186 128 E HA 0.667 5.019 4.350 0.004 0.000 0.255 128 E C -0.010 176.758 176.600 0.280 0.000 0.881 128 E CA -0.614 55.923 56.400 0.229 0.000 0.752 128 E CB 1.052 30.901 29.700 0.248 0.000 1.176 128 E HN 0.188 nan 8.360 nan 0.000 0.421 129 A N 4.675 127.610 122.820 0.192 0.000 2.430 129 A HA 0.280 4.603 4.320 0.004 0.000 0.243 129 A C 0.075 177.694 177.584 0.058 0.000 1.254 129 A CA -0.174 51.932 52.037 0.115 0.000 0.914 129 A CB 0.145 19.199 19.000 0.091 0.000 0.998 129 A HN 0.536 nan 8.150 nan 0.000 0.515 130 E N -0.931 119.330 120.200 0.102 0.000 2.277 130 E HA 0.537 4.889 4.350 0.004 0.000 0.266 130 E C 0.449 177.124 176.600 0.124 0.000 0.901 130 E CA -0.302 56.155 56.400 0.095 0.000 0.782 130 E CB 1.842 31.590 29.700 0.079 0.000 1.228 130 E HN 0.570 nan 8.360 nan 0.000 0.424 131 G N 2.032 110.916 108.800 0.140 0.000 2.584 131 G HA2 -0.297 3.665 3.960 0.004 0.000 0.229 131 G HA3 -0.297 3.665 3.960 0.004 0.000 0.229 131 G C 0.042 175.055 174.900 0.189 0.000 1.320 131 G CA 0.084 45.265 45.100 0.136 0.000 0.891 131 G HN 0.598 nan 8.290 nan 0.000 0.573 132 N N 0.520 119.242 118.700 0.038 0.000 2.280 132 N HA 0.296 5.039 4.740 0.004 0.000 0.192 132 N C 0.009 175.529 175.510 0.017 0.000 1.109 132 N CA 0.857 53.843 53.050 -0.107 0.000 0.855 132 N CB 0.596 38.837 38.487 -0.411 0.000 0.974 132 N HN 0.591 nan 8.380 nan 0.000 0.482 133 D N 0.548 120.990 120.400 0.071 0.000 2.432 133 D HA 0.265 4.908 4.640 0.004 0.000 0.265 133 D C -1.089 175.284 176.300 0.123 0.000 1.160 133 D CA -0.326 53.717 54.000 0.072 0.000 0.911 133 D CB 0.236 41.101 40.800 0.109 0.000 1.052 133 D HN -0.043 nan 8.370 nan 0.000 0.508 134 L N 3.068 124.318 121.223 0.044 0.000 2.334 134 L HA 0.539 4.881 4.340 0.004 0.000 0.275 134 L C 0.090 176.913 176.870 -0.078 0.000 1.036 134 L CA -0.815 54.116 54.840 0.151 0.000 0.807 134 L CB 1.602 43.816 42.059 0.257 0.000 1.231 134 L HN 0.348 nan 8.230 nan 0.000 0.438 135 H N 1.841 121.046 119.070 0.224 0.000 2.689 135 H HA 0.705 5.264 4.556 0.004 0.000 0.346 135 H C -0.994 174.368 175.328 0.056 0.000 1.037 135 H CA -0.678 55.436 56.048 0.110 0.000 1.234 135 H CB 2.202 32.019 29.762 0.092 0.000 1.572 135 H HN 0.702 nan 8.280 nan 0.000 0.524 136 A N 3.299 126.104 122.820 -0.024 0.000 2.475 136 A HA 0.431 4.754 4.320 0.004 0.000 0.301 136 A C -0.683 176.896 177.584 -0.009 0.000 1.059 136 A CA -0.985 50.945 52.037 -0.177 0.000 0.710 136 A CB 1.404 20.007 19.000 -0.660 0.000 1.288 136 A HN 0.638 nan 8.150 nan 0.000 0.408 137 N N 0.677 119.406 118.700 0.048 0.000 2.456 137 N HA 0.490 5.232 4.740 0.004 0.000 0.288 137 N C -1.197 174.393 175.510 0.134 0.000 1.059 137 N CA -0.353 52.784 53.050 0.146 0.000 0.946 137 N CB 1.818 40.358 38.487 0.089 0.000 1.150 137 N HN 0.553 nan 8.380 nan 0.000 0.479 138 L N 3.107 124.442 121.223 0.187 0.000 2.280 138 L HA 0.555 4.897 4.340 0.004 0.000 0.287 138 L C -1.249 175.677 176.870 0.093 0.000 1.023 138 L CA -0.455 54.470 54.840 0.142 0.000 0.819 138 L CB 0.385 42.551 42.059 0.177 0.000 1.212 138 L HN 0.380 nan 8.230 nan 0.000 0.420 139 I N 6.540 127.115 120.570 0.009 0.000 2.355 139 I HA 0.398 4.570 4.170 0.004 0.000 0.288 139 I C -0.263 175.764 176.117 -0.150 0.000 0.999 139 I CA -0.127 61.156 61.300 -0.029 0.000 1.163 139 I CB 1.282 39.236 38.000 -0.077 0.000 1.316 139 I HN 0.433 nan 8.210 nan 0.000 0.454 140 I N 5.518 125.988 120.570 -0.167 0.000 2.315 140 I HA 0.481 4.653 4.170 0.004 0.000 0.291 140 I C 1.004 176.947 176.117 -0.290 0.000 1.006 140 I CA -0.276 60.829 61.300 -0.325 0.000 1.265 140 I CB 1.138 38.947 38.000 -0.319 0.000 1.387 140 I HN 0.695 nan 8.210 nan 0.000 0.475 141 G N 0.000 108.528 108.800 -0.453 0.000 5.446 141 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 141 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 141 G CA 0.000 44.906 45.100 -0.323 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925