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 2d5z_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.303 175.328 -0.042 0.000 0.993 2 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 2 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 3 L N 3.672 124.769 121.223 -0.211 0.000 2.397 3 L HA 0.168 4.513 4.340 0.009 0.000 0.271 3 L C 1.435 178.071 176.870 -0.389 0.000 1.148 3 L CA 0.315 54.988 54.840 -0.278 0.000 0.825 3 L CB 1.209 43.167 42.059 -0.169 0.000 1.117 3 L HN 0.686 nan 8.230 nan 0.000 0.456 4 T N 0.312 114.656 114.554 -0.351 0.000 2.813 4 T HA 0.198 4.553 4.350 0.009 0.000 0.297 4 T C -1.629 173.004 174.700 -0.111 0.000 1.036 4 T CA -1.241 60.727 62.100 -0.220 0.000 1.044 4 T CB 0.624 69.400 68.868 -0.155 0.000 0.993 4 T HN 0.544 nan 8.240 nan 0.000 0.535 5 P HA -0.107 nan 4.420 nan 0.000 0.216 5 P C 1.320 178.592 177.300 -0.047 0.000 1.150 5 P CA 1.157 64.234 63.100 -0.038 0.000 0.837 5 P CB 0.139 31.829 31.700 -0.015 0.000 0.786 6 E N 0.116 120.287 120.200 -0.049 0.000 2.110 6 E HA -0.182 4.173 4.350 0.009 0.000 0.193 6 E C 2.087 178.651 176.600 -0.060 0.000 0.988 6 E CA 1.043 57.415 56.400 -0.046 0.000 0.804 6 E CB -0.114 29.561 29.700 -0.042 0.000 0.745 6 E HN 0.424 nan 8.360 nan 0.000 0.458 7 E N 0.547 120.697 120.200 -0.084 0.000 2.072 7 E HA -0.169 4.187 4.350 0.009 0.000 0.191 7 E C 2.073 178.604 176.600 -0.116 0.000 0.985 7 E CA 0.740 57.078 56.400 -0.104 0.000 0.801 7 E CB 0.029 29.650 29.700 -0.132 0.000 0.750 7 E HN 0.047 nan 8.360 nan 0.000 0.452 8 K N 0.533 120.868 120.400 -0.109 0.000 2.032 8 K HA -0.144 4.182 4.320 0.009 0.000 0.209 8 K C 2.233 178.784 176.600 -0.081 0.000 1.048 8 K CA 1.625 57.847 56.287 -0.108 0.000 0.927 8 K CB 0.058 32.508 32.500 -0.083 0.000 0.712 8 K HN -0.028 nan 8.250 nan 0.000 0.441 9 S N 0.497 116.164 115.700 -0.055 0.000 2.383 9 S HA -0.107 4.369 4.470 0.009 0.000 0.227 9 S C 2.029 176.620 174.600 -0.015 0.000 1.026 9 S CA 1.015 59.197 58.200 -0.030 0.000 0.981 9 S CB -0.165 63.023 63.200 -0.021 0.000 0.818 9 S HN 0.470 nan 8.310 nan 0.000 0.472 10 A N 1.419 124.223 122.820 -0.025 0.000 1.902 10 A HA -0.029 4.297 4.320 0.009 0.000 0.217 10 A C 2.354 179.966 177.584 0.046 0.000 1.181 10 A CA 1.442 53.480 52.037 0.002 0.000 0.623 10 A CB -0.944 18.047 19.000 -0.015 0.000 0.818 10 A HN 0.333 nan 8.150 nan 0.000 0.443 11 V N -0.314 119.576 119.914 -0.039 0.000 2.295 11 V HA -0.236 3.889 4.120 0.009 0.000 0.246 11 V C 2.783 178.938 176.094 0.102 0.000 1.049 11 V CA 2.547 64.780 62.300 -0.112 0.000 1.024 11 V CB -1.209 30.356 31.823 -0.431 0.000 0.648 11 V HN 0.614 nan 8.190 nan 0.000 0.447 12 T N 0.298 114.876 114.554 0.040 0.000 2.708 12 T HA -0.175 4.181 4.350 0.009 0.000 0.266 12 T C 2.062 176.855 174.700 0.155 0.000 1.037 12 T CA 1.632 63.791 62.100 0.099 0.000 1.146 12 T CB -0.490 68.395 68.868 0.029 0.000 0.865 12 T HN 0.572 nan 8.240 nan 0.000 0.435 13 A N 1.158 124.038 122.820 0.100 0.000 1.873 13 A HA -0.077 4.249 4.320 0.009 0.000 0.218 13 A C 2.277 179.912 177.584 0.084 0.000 1.193 13 A CA 1.586 53.669 52.037 0.078 0.000 0.629 13 A CB -0.947 18.077 19.000 0.041 0.000 0.826 13 A HN 0.418 nan 8.150 nan 0.000 0.447 14 L N -1.535 119.750 121.223 0.103 0.000 2.056 14 L HA -0.103 4.242 4.340 0.009 0.000 0.207 14 L C 2.335 179.256 176.870 0.085 0.000 1.078 14 L CA 1.611 56.425 54.840 -0.043 0.000 0.749 14 L CB -0.389 41.669 42.059 -0.003 0.000 0.901 14 L HN 0.696 nan 8.230 nan 0.000 0.433 15 W N 0.220 121.599 121.300 0.132 0.000 2.374 15 W HA -0.125 4.540 4.660 0.008 0.000 0.288 15 W C 1.928 178.532 176.519 0.143 0.000 1.218 15 W CA 1.209 58.670 57.345 0.192 0.000 1.245 15 W CB -0.300 29.302 29.460 0.236 0.000 1.126 15 W HN 0.374 nan 8.180 nan 0.000 0.545 16 G N 0.728 109.655 108.800 0.212 0.000 2.479 16 G HA2 -0.284 3.681 3.960 0.009 0.000 0.220 16 G HA3 -0.284 3.681 3.960 0.009 0.000 0.220 16 G C 1.456 176.386 174.900 0.051 0.000 1.115 16 G CA 0.685 45.850 45.100 0.108 0.000 0.757 16 G HN 0.272 nan 8.290 nan 0.000 0.560 17 K N -0.263 120.187 120.400 0.085 0.000 2.404 17 K HA 0.213 4.538 4.320 0.009 0.000 0.194 17 K C 0.073 176.781 176.600 0.181 0.000 1.023 17 K CA -0.289 56.108 56.287 0.183 0.000 1.094 17 K CB 0.940 33.641 32.500 0.336 0.000 0.841 17 K HN 0.125 nan 8.250 nan 0.000 0.523 18 V N 2.962 122.850 119.914 -0.042 0.000 2.488 18 V HA 0.006 4.132 4.120 0.009 0.000 0.277 18 V C 0.258 176.147 176.094 -0.342 0.000 1.046 18 V CA -0.774 61.336 62.300 -0.317 0.000 0.986 18 V CB 0.908 32.230 31.823 -0.834 0.000 0.989 18 V HN 0.235 nan 8.190 nan 0.000 0.475 19 N N 4.927 123.427 118.700 -0.334 0.000 2.508 19 N HA 0.069 4.814 4.740 0.009 0.000 0.253 19 N C 0.853 176.203 175.510 -0.267 0.000 1.145 19 N CA 0.098 53.001 53.050 -0.245 0.000 0.973 19 N CB 1.240 39.606 38.487 -0.201 0.000 1.305 19 N HN 0.419 nan 8.380 nan 0.000 0.506 20 V N 2.923 122.700 119.914 -0.228 0.000 2.287 20 V HA -0.252 3.873 4.120 0.009 0.000 0.248 20 V C 1.638 177.684 176.094 -0.078 0.000 1.053 20 V CA 1.652 63.858 62.300 -0.156 0.000 1.027 20 V CB -0.428 31.397 31.823 0.004 0.000 0.646 20 V HN 0.526 nan 8.190 nan 0.000 0.447 21 D N 0.055 120.419 120.400 -0.059 0.000 2.127 21 D HA -0.199 4.447 4.640 0.009 0.000 0.190 21 D C 2.276 178.537 176.300 -0.065 0.000 1.000 21 D CA 1.794 55.769 54.000 -0.042 0.000 0.839 21 D CB -0.254 40.525 40.800 -0.035 0.000 0.955 21 D HN 0.560 nan 8.370 nan 0.000 0.446 22 E N -0.081 120.058 120.200 -0.100 0.000 2.051 22 E HA -0.111 4.244 4.350 0.009 0.000 0.192 22 E C 2.315 178.836 176.600 -0.132 0.000 0.991 22 E CA 0.641 56.974 56.400 -0.110 0.000 0.799 22 E CB 0.021 29.641 29.700 -0.133 0.000 0.748 22 E HN 0.055 nan 8.360 nan 0.000 0.449 23 V N 0.871 120.668 119.914 -0.195 0.000 2.407 23 V HA -0.209 3.917 4.120 0.009 0.000 0.248 23 V C 2.294 178.313 176.094 -0.124 0.000 1.055 23 V CA 1.924 64.097 62.300 -0.211 0.000 1.049 23 V CB -0.901 30.726 31.823 -0.327 0.000 0.662 23 V HN 0.414 nan 8.190 nan 0.000 0.455 24 G N 0.080 108.830 108.800 -0.082 0.000 2.418 24 G HA2 -0.155 3.811 3.960 0.009 0.000 0.217 24 G HA3 -0.155 3.811 3.960 0.009 0.000 0.217 24 G C 1.616 176.500 174.900 -0.027 0.000 1.158 24 G CA 0.906 45.985 45.100 -0.035 0.000 0.771 24 G HN 0.579 nan 8.290 nan 0.000 0.545 25 G N 0.414 109.197 108.800 -0.030 0.000 2.408 25 G HA2 -0.102 3.863 3.960 0.009 0.000 0.217 25 G HA3 -0.102 3.863 3.960 0.009 0.000 0.217 25 G C 1.588 176.471 174.900 -0.029 0.000 1.150 25 G CA 1.249 46.340 45.100 -0.015 0.000 0.776 25 G HN 0.503 nan 8.290 nan 0.000 0.542 26 E N 0.885 121.056 120.200 -0.049 0.000 2.047 26 E HA 0.050 4.405 4.350 0.009 0.000 0.191 26 E C 2.670 179.243 176.600 -0.046 0.000 0.987 26 E CA 1.446 57.817 56.400 -0.048 0.000 0.799 26 E CB -0.447 29.216 29.700 -0.061 0.000 0.752 26 E HN 0.270 nan 8.360 nan 0.000 0.449 27 A N 0.357 123.144 122.820 -0.054 0.000 1.898 27 A HA -0.098 4.228 4.320 0.009 0.000 0.216 27 A C 2.165 179.730 177.584 -0.033 0.000 1.181 27 A CA 1.405 53.413 52.037 -0.048 0.000 0.620 27 A CB -0.758 18.201 19.000 -0.067 0.000 0.819 27 A HN 0.384 nan 8.150 nan 0.000 0.442 28 L N 0.164 121.369 121.223 -0.030 0.000 2.056 28 L HA 0.017 4.363 4.340 0.009 0.000 0.207 28 L C 2.380 179.202 176.870 -0.079 0.000 1.078 28 L CA 2.250 57.064 54.840 -0.043 0.000 0.749 28 L CB -1.144 40.906 42.059 -0.016 0.000 0.901 28 L HN 0.300 nan 8.230 nan 0.000 0.433 29 G N -0.754 108.012 108.800 -0.058 0.000 2.421 29 G HA2 -0.271 3.694 3.960 0.009 0.000 0.216 29 G HA3 -0.271 3.694 3.960 0.009 0.000 0.216 29 G C 1.766 176.627 174.900 -0.066 0.000 1.171 29 G CA 0.789 45.852 45.100 -0.060 0.000 0.775 29 G HN 0.386 nan 8.290 nan 0.000 0.543 30 R N -0.516 119.950 120.500 -0.056 0.000 2.096 30 R HA 0.019 4.364 4.340 0.009 0.000 0.235 30 R C 2.505 178.770 176.300 -0.059 0.000 1.127 30 R CA 0.987 57.047 56.100 -0.067 0.000 0.968 30 R CB -0.503 29.761 30.300 -0.060 0.000 0.861 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 L N 1.157 122.374 121.223 -0.010 0.000 2.013 31 L HA -0.194 4.151 4.340 0.009 0.000 0.212 31 L C 1.891 178.751 176.870 -0.017 0.000 1.073 31 L CA 1.770 56.647 54.840 0.062 0.000 0.753 31 L CB -0.259 41.828 42.059 0.046 0.000 0.890 31 L HN 0.139 nan 8.230 nan 0.000 0.432 32 L N -1.927 119.248 121.223 -0.080 0.000 2.217 32 L HA -0.126 4.219 4.340 0.009 0.000 0.211 32 L C 2.238 179.041 176.870 -0.113 0.000 1.107 32 L CA 0.424 55.203 54.840 -0.102 0.000 0.783 32 L CB -0.421 41.563 42.059 -0.125 0.000 0.919 32 L HN 0.139 nan 8.230 nan 0.000 0.442 33 V N -1.204 118.637 119.914 -0.120 0.000 2.379 33 V HA -0.138 3.988 4.120 0.009 0.000 0.243 33 V C 2.240 178.210 176.094 -0.206 0.000 1.035 33 V CA 1.083 63.306 62.300 -0.129 0.000 1.035 33 V CB 0.267 32.025 31.823 -0.107 0.000 0.673 33 V HN 0.145 nan 8.190 nan 0.000 0.457 34 V N -1.372 118.355 119.914 -0.311 0.000 2.591 34 V HA -0.082 4.044 4.120 0.009 0.000 0.249 34 V C 0.689 176.283 176.094 -0.834 0.000 1.053 34 V CA 1.221 63.180 62.300 -0.569 0.000 1.068 34 V CB -0.522 30.867 31.823 -0.723 0.000 0.689 34 V HN 0.620 nan 8.190 nan 0.000 0.462 35 Y N 0.170 120.212 120.300 -0.430 0.000 2.837 35 Y HA 0.396 4.957 4.550 0.018 0.000 0.356 35 Y C -1.798 173.523 175.900 -0.964 0.000 1.035 35 Y CA -2.722 54.744 58.100 -1.057 0.000 1.165 35 Y CB 0.466 38.218 38.460 -1.180 0.000 1.147 35 Y HN 0.143 nan 8.280 nan 0.000 0.628 36 P HA -0.165 nan 4.420 nan 0.000 0.225 36 P C 1.190 178.493 177.300 0.005 0.000 1.148 36 P CA 1.256 64.290 63.100 -0.110 0.000 0.779 36 P CB -0.080 31.629 31.700 0.015 0.000 0.780 37 W N 1.126 122.480 121.300 0.090 0.000 2.387 37 W HA -0.138 4.519 4.660 -0.006 0.000 0.272 37 W C 1.576 178.133 176.519 0.064 0.000 1.224 37 W CA 1.572 58.949 57.345 0.052 0.000 1.210 37 W CB -2.532 26.954 29.460 0.042 0.000 1.125 37 W HN -0.041 nan 8.180 nan 0.000 0.572 38 T N -1.440 113.026 114.554 -0.148 0.000 3.007 38 T HA -0.178 4.178 4.350 0.009 0.000 0.270 38 T C 1.500 176.361 174.700 0.268 0.000 1.107 38 T CA 1.450 63.622 62.100 0.119 0.000 1.118 38 T CB -0.602 68.308 68.868 0.071 0.000 0.889 38 T HN 0.484 nan 8.240 nan 0.000 0.506 39 Q N 1.157 121.040 119.800 0.138 0.000 2.368 39 Q HA -0.129 4.217 4.340 0.009 0.000 0.210 39 Q C 2.505 178.558 176.000 0.090 0.000 0.982 39 Q CA 1.206 57.112 55.803 0.171 0.000 0.884 39 Q CB -0.405 28.381 28.738 0.080 0.000 0.933 39 Q HN 0.780 nan 8.270 nan 0.000 0.460 40 R N 0.006 120.459 120.500 -0.079 0.000 2.139 40 R HA -0.161 4.184 4.340 0.009 0.000 0.243 40 R C 1.005 177.049 176.300 -0.426 0.000 1.145 40 R CA 1.584 57.502 56.100 -0.304 0.000 0.976 40 R CB -0.453 29.556 30.300 -0.486 0.000 0.866 40 R HN 0.189 nan 8.270 nan 0.000 0.449 41 F N -0.354 119.487 119.950 -0.182 0.000 2.797 41 F HA 0.237 4.739 4.527 -0.041 0.000 0.302 41 F C 0.415 175.689 175.800 -0.877 0.000 1.130 41 F CA 0.036 57.706 58.000 -0.548 0.000 1.387 41 F CB 0.311 38.841 39.000 -0.783 0.000 1.107 41 F HN -0.107 nan 8.300 nan 0.000 0.577 42 F N -0.547 119.328 119.950 -0.124 0.000 2.835 42 F HA 0.252 4.785 4.527 0.011 0.000 0.342 42 F C 1.335 177.059 175.800 -0.127 0.000 1.202 42 F CA -0.695 57.083 58.000 -0.371 0.000 1.240 42 F CB -0.472 38.154 39.000 -0.624 0.000 1.005 42 F HN -0.056 nan 8.300 nan 0.000 0.507 43 E N 0.049 120.276 120.200 0.045 0.000 2.265 43 E HA -0.168 4.188 4.350 0.009 0.000 0.196 43 E C 2.088 178.776 176.600 0.146 0.000 0.996 43 E CA 1.470 57.919 56.400 0.081 0.000 0.832 43 E CB 0.012 29.730 29.700 0.030 0.000 0.756 43 E HN 0.383 nan 8.360 nan 0.000 0.491 44 S N -0.210 115.614 115.700 0.206 0.000 2.603 44 S HA 0.002 4.477 4.470 0.009 0.000 0.220 44 S C 1.190 176.039 174.600 0.415 0.000 0.967 44 S CA -0.009 58.351 58.200 0.267 0.000 0.920 44 S CB -0.118 63.229 63.200 0.246 0.000 0.773 44 S HN 0.064 nan 8.310 nan 0.000 0.529 45 F N 2.316 122.326 119.950 0.100 0.000 2.765 45 F HA 0.435 4.973 4.527 0.018 0.000 0.302 45 F C 1.918 177.751 175.800 0.056 0.000 1.111 45 F CA -0.448 57.604 58.000 0.088 0.000 1.359 45 F CB -0.234 38.837 39.000 0.119 0.000 1.097 45 F HN 0.472 nan 8.300 nan 0.000 0.577 46 G N 0.200 109.131 108.800 0.219 0.000 2.509 46 G HA2 -0.290 3.676 3.960 0.009 0.000 0.256 46 G HA3 -0.290 3.676 3.960 0.009 0.000 0.256 46 G C -0.546 174.421 174.900 0.112 0.000 1.152 46 G CA -0.167 45.007 45.100 0.124 0.000 0.951 46 G HN 0.202 nan 8.290 nan 0.000 0.559 47 D N 1.442 121.889 120.400 0.079 0.000 2.346 47 D HA 0.466 5.111 4.640 0.009 0.000 0.260 47 D C 1.081 177.419 176.300 0.063 0.000 1.252 47 D CA 0.111 54.147 54.000 0.059 0.000 0.895 47 D CB 0.095 40.919 40.800 0.039 0.000 1.097 47 D HN 0.467 nan 8.370 nan 0.000 0.489 48 L N 2.990 124.247 121.223 0.058 0.000 3.289 48 L HA 0.098 4.443 4.340 0.009 0.000 0.291 48 L C 1.653 178.539 176.870 0.026 0.000 1.279 48 L CA -0.185 54.682 54.840 0.044 0.000 1.025 48 L CB 0.288 42.379 42.059 0.054 0.000 1.413 48 L HN 0.323 nan 8.230 nan 0.000 0.593 49 S N -1.645 114.070 115.700 0.024 0.000 2.489 49 S HA 0.021 4.497 4.470 0.009 0.000 0.228 49 S C 0.963 175.569 174.600 0.010 0.000 0.995 49 S CA 0.556 58.767 58.200 0.019 0.000 0.934 49 S CB -0.280 62.931 63.200 0.019 0.000 0.771 49 S HN 0.474 nan 8.310 nan 0.000 0.522 50 T N -3.129 111.428 114.554 0.005 0.000 2.896 50 T HA 0.581 4.937 4.350 0.009 0.000 0.297 50 T C -2.783 171.910 174.700 -0.011 0.000 1.108 50 T CA -1.760 60.338 62.100 -0.003 0.000 1.004 50 T CB 1.510 70.377 68.868 -0.003 0.000 1.159 50 T HN -0.253 nan 8.240 nan 0.000 0.499 51 P HA -0.082 nan 4.420 nan 0.000 0.215 51 P C 0.932 178.219 177.300 -0.021 0.000 1.157 51 P CA 1.192 64.275 63.100 -0.028 0.000 0.874 51 P CB -0.017 31.662 31.700 -0.035 0.000 0.790 52 D N -0.908 119.483 120.400 -0.016 0.000 2.117 52 D HA -0.130 4.516 4.640 0.009 0.000 0.197 52 D C 2.010 178.306 176.300 -0.007 0.000 0.987 52 D CA 1.606 55.599 54.000 -0.012 0.000 0.829 52 D CB -0.865 39.929 40.800 -0.009 0.000 0.961 52 D HN 0.065 nan 8.370 nan 0.000 0.460 53 A N 0.475 123.293 122.820 -0.002 0.000 1.902 53 A HA -0.134 4.191 4.320 0.009 0.000 0.217 53 A C 2.530 180.120 177.584 0.009 0.000 1.181 53 A CA 1.227 53.267 52.037 0.005 0.000 0.623 53 A CB -0.737 18.269 19.000 0.011 0.000 0.818 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N 0.024 119.939 119.914 0.002 0.000 2.261 54 V HA -0.279 3.847 4.120 0.009 0.000 0.246 54 V C 2.679 178.771 176.094 -0.003 0.000 1.047 54 V CA 2.077 64.377 62.300 0.000 0.000 1.015 54 V CB -0.640 31.170 31.823 -0.021 0.000 0.642 54 V HN 0.508 nan 8.190 nan 0.000 0.446 55 M N 0.446 120.038 119.600 -0.013 0.000 2.229 55 M HA -0.030 4.455 4.480 0.009 0.000 0.264 55 M C 2.156 178.450 176.300 -0.010 0.000 1.063 55 M CA 1.888 57.178 55.300 -0.015 0.000 1.114 55 M CB -1.719 30.869 32.600 -0.020 0.000 1.387 55 M HN 0.437 nan 8.290 nan 0.000 0.420 56 G N -0.044 108.753 108.800 -0.006 0.000 2.777 56 G HA2 -0.096 3.869 3.960 0.009 0.000 0.211 56 G HA3 -0.096 3.869 3.960 0.009 0.000 0.211 56 G C 0.729 175.627 174.900 -0.003 0.000 1.149 56 G CA -0.221 44.875 45.100 -0.006 0.000 0.785 56 G HN 0.397 nan 8.290 nan 0.000 0.536 57 N N 1.313 120.016 118.700 0.005 0.000 2.440 57 N HA 0.080 4.826 4.740 0.009 0.000 0.265 57 N C -1.480 174.025 175.510 -0.009 0.000 1.239 57 N CA -1.310 51.745 53.050 0.009 0.000 0.909 57 N CB 1.859 40.370 38.487 0.041 0.000 1.066 57 N HN -0.079 nan 8.380 nan 0.000 0.474 58 P HA -0.085 nan 4.420 nan 0.000 0.218 58 P C 0.799 178.051 177.300 -0.081 0.000 1.149 58 P CA 1.407 64.481 63.100 -0.044 0.000 0.817 58 P CB 0.368 32.041 31.700 -0.044 0.000 0.785 59 K N -0.743 119.566 120.400 -0.151 0.000 2.155 59 K HA -0.035 4.291 4.320 0.009 0.000 0.203 59 K C 1.901 178.342 176.600 -0.265 0.000 1.052 59 K CA 0.867 56.933 56.287 -0.368 0.000 0.948 59 K CB -0.577 31.499 32.500 -0.706 0.000 0.728 59 K HN -0.020 nan 8.250 nan 0.000 0.448 60 V N 1.929 121.840 119.914 -0.005 0.000 2.295 60 V HA -0.270 3.856 4.120 0.009 0.000 0.246 60 V C 2.004 178.158 176.094 0.100 0.000 1.049 60 V CA 1.728 64.127 62.300 0.166 0.000 1.024 60 V CB -0.354 31.537 31.823 0.112 0.000 0.648 60 V HN 0.288 nan 8.190 nan 0.000 0.447 61 K N 0.395 120.814 120.400 0.032 0.000 2.032 61 K HA -0.161 4.164 4.320 0.009 0.000 0.209 61 K C 2.334 178.949 176.600 0.026 0.000 1.048 61 K CA 1.595 57.892 56.287 0.017 0.000 0.927 61 K CB -0.497 31.999 32.500 -0.006 0.000 0.712 61 K HN 0.465 nan 8.250 nan 0.000 0.441 62 A N 1.025 123.854 122.820 0.014 0.000 1.902 62 A HA -0.233 4.092 4.320 0.009 0.000 0.217 62 A C 1.996 179.632 177.584 0.087 0.000 1.181 62 A CA 1.900 53.950 52.037 0.023 0.000 0.623 62 A CB -0.754 18.235 19.000 -0.017 0.000 0.818 62 A HN 0.381 nan 8.150 nan 0.000 0.443 63 H N -0.548 118.551 119.070 0.048 0.000 2.395 63 H HA 0.043 4.603 4.556 0.007 0.000 0.299 63 H C 2.169 177.591 175.328 0.156 0.000 1.070 63 H CA 1.592 57.742 56.048 0.171 0.000 1.356 63 H CB -0.511 29.502 29.762 0.419 0.000 1.401 63 H HN 0.350 nan 8.280 nan 0.000 0.524 64 G N 0.466 109.336 108.800 0.116 0.000 2.450 64 G HA2 -0.276 3.690 3.960 0.009 0.000 0.220 64 G HA3 -0.276 3.690 3.960 0.009 0.000 0.220 64 G C 1.582 176.482 174.900 -0.000 0.000 1.130 64 G CA 0.824 45.943 45.100 0.032 0.000 0.760 64 G HN 0.392 nan 8.290 nan 0.000 0.557 65 K N 0.372 120.777 120.400 0.008 0.000 2.057 65 K HA -0.052 4.273 4.320 0.009 0.000 0.207 65 K C 2.564 179.177 176.600 0.021 0.000 1.049 65 K CA 1.275 57.570 56.287 0.015 0.000 0.931 65 K CB -0.133 32.376 32.500 0.016 0.000 0.714 65 K HN 0.229 nan 8.250 nan 0.000 0.440 66 K N 0.548 120.938 120.400 -0.018 0.000 2.025 66 K HA -0.086 4.240 4.320 0.009 0.000 0.207 66 K C 2.150 178.747 176.600 -0.005 0.000 1.049 66 K CA 1.171 57.448 56.287 -0.017 0.000 0.933 66 K CB -0.151 32.317 32.500 -0.054 0.000 0.714 66 K HN -0.074 nan 8.250 nan 0.000 0.438 67 V N 1.537 121.400 119.914 -0.085 0.000 2.261 67 V HA -0.230 3.895 4.120 0.009 0.000 0.246 67 V C 2.168 178.345 176.094 0.140 0.000 1.047 67 V CA 1.524 63.829 62.300 0.008 0.000 1.015 67 V CB -0.328 31.476 31.823 -0.031 0.000 0.642 67 V HN 0.218 nan 8.190 nan 0.000 0.446 68 L N 0.760 122.061 121.223 0.130 0.000 2.313 68 L HA 0.111 4.456 4.340 0.009 0.000 0.214 68 L C 2.315 179.391 176.870 0.345 0.000 1.119 68 L CA 1.720 56.709 54.840 0.249 0.000 0.809 68 L CB -1.003 41.159 42.059 0.172 0.000 0.933 68 L HN 0.303 nan 8.230 nan 0.000 0.449 69 G N -0.998 107.935 108.800 0.221 0.000 2.446 69 G HA2 -0.296 3.670 3.960 0.009 0.000 0.217 69 G HA3 -0.296 3.670 3.960 0.009 0.000 0.217 69 G C 1.642 176.666 174.900 0.207 0.000 1.168 69 G CA 0.761 45.983 45.100 0.202 0.000 0.771 69 G HN 0.520 nan 8.290 nan 0.000 0.551 70 A N 0.217 123.160 122.820 0.205 0.000 1.898 70 A HA 0.097 4.423 4.320 0.009 0.000 0.216 70 A C 2.174 179.936 177.584 0.297 0.000 1.181 70 A CA 1.486 53.638 52.037 0.193 0.000 0.620 70 A CB -0.570 18.581 19.000 0.252 0.000 0.819 70 A HN 0.360 nan 8.150 nan 0.000 0.442 71 F N 0.776 120.874 119.950 0.246 0.000 2.065 71 F HA -0.218 4.312 4.527 0.006 0.000 0.298 71 F C 2.821 178.652 175.800 0.051 0.000 1.112 71 F CA 2.042 60.162 58.000 0.200 0.000 1.212 71 F CB -0.399 38.686 39.000 0.143 0.000 0.975 71 F HN 0.245 nan 8.300 nan 0.000 0.476 72 S N -0.082 115.821 115.700 0.338 0.000 2.365 72 S HA -0.241 4.234 4.470 0.009 0.000 0.225 72 S C 1.796 176.398 174.600 0.003 0.000 1.039 72 S CA 1.948 60.284 58.200 0.226 0.000 1.033 72 S CB -0.609 62.947 63.200 0.594 0.000 0.887 72 S HN 0.481 nan 8.310 nan 0.000 0.447 73 D N 0.511 120.931 120.400 0.033 0.000 2.178 73 D HA -0.004 4.642 4.640 0.009 0.000 0.202 73 D C 2.074 178.313 176.300 -0.102 0.000 0.974 73 D CA 1.116 55.096 54.000 -0.034 0.000 0.841 73 D CB -1.010 39.776 40.800 -0.023 0.000 0.953 73 D HN 0.545 nan 8.370 nan 0.000 0.478 74 G N 0.941 109.652 108.800 -0.147 0.000 2.450 74 G HA2 -0.197 3.768 3.960 0.009 0.000 0.220 74 G HA3 -0.197 3.768 3.960 0.009 0.000 0.220 74 G C 1.657 176.432 174.900 -0.207 0.000 1.130 74 G CA 0.175 45.197 45.100 -0.129 0.000 0.760 74 G HN 0.281 nan 8.290 nan 0.000 0.557 75 L N 0.425 121.438 121.223 -0.350 0.000 2.362 75 L HA 0.040 4.385 4.340 0.009 0.000 0.219 75 L C 3.000 179.698 176.870 -0.287 0.000 1.134 75 L CA 0.660 55.267 54.840 -0.388 0.000 0.807 75 L CB -0.235 41.495 42.059 -0.549 0.000 0.927 75 L HN 0.318 nan 8.230 nan 0.000 0.447 76 A N -1.771 120.861 122.820 -0.312 0.000 2.218 76 A HA -0.023 4.302 4.320 0.009 0.000 0.209 76 A C 0.954 178.180 177.584 -0.596 0.000 1.168 76 A CA 0.417 52.194 52.037 -0.433 0.000 0.804 76 A CB -0.219 18.475 19.000 -0.510 0.000 0.834 76 A HN 0.424 nan 8.150 nan 0.000 0.482 77 H N -0.536 118.460 119.070 -0.124 0.000 2.674 77 H HA 0.272 4.833 4.556 0.009 0.000 0.235 77 H C 0.710 175.979 175.328 -0.098 0.000 1.330 77 H CA -0.358 55.627 56.048 -0.104 0.000 1.052 77 H CB -0.046 29.648 29.762 -0.113 0.000 1.954 77 H HN 0.293 nan 8.280 nan 0.000 0.566 78 L N -0.194 121.002 121.223 -0.044 0.000 2.261 78 L HA -0.149 4.196 4.340 0.009 0.000 0.216 78 L C 1.351 178.208 176.870 -0.023 0.000 1.114 78 L CA 1.170 55.974 54.840 -0.060 0.000 0.777 78 L CB 0.064 42.061 42.059 -0.104 0.000 0.910 78 L HN 0.150 nan 8.230 nan 0.000 0.440 79 D N -0.763 119.636 120.400 -0.002 0.000 2.348 79 D HA -0.043 4.603 4.640 0.009 0.000 0.211 79 D C 0.619 176.917 176.300 -0.003 0.000 0.998 79 D CA 0.649 54.649 54.000 -0.000 0.000 0.873 79 D CB 0.068 40.869 40.800 0.002 0.000 0.925 79 D HN 0.164 nan 8.370 nan 0.000 0.524 80 N N 0.466 119.172 118.700 0.011 0.000 2.687 80 N HA 0.110 4.856 4.740 0.009 0.000 0.275 80 N C 0.588 176.081 175.510 -0.028 0.000 1.789 80 N CA -0.061 52.973 53.050 -0.026 0.000 0.806 80 N CB 0.024 38.480 38.487 -0.052 0.000 1.256 80 N HN -0.109 nan 8.380 nan 0.000 0.500 81 L N 0.246 121.472 121.223 0.005 0.000 2.217 81 L HA 0.007 4.353 4.340 0.009 0.000 0.211 81 L C 2.014 178.942 176.870 0.097 0.000 1.107 81 L CA 0.824 55.720 54.840 0.092 0.000 0.783 81 L CB -0.025 42.106 42.059 0.121 0.000 0.919 81 L HN 0.305 nan 8.230 nan 0.000 0.442 82 K N 0.181 120.547 120.400 -0.056 0.000 2.063 82 K HA -0.140 4.185 4.320 0.009 0.000 0.208 82 K C 2.162 178.756 176.600 -0.010 0.000 1.048 82 K CA 1.401 57.583 56.287 -0.175 0.000 0.928 82 K CB -0.473 31.773 32.500 -0.423 0.000 0.713 82 K HN 0.395 nan 8.250 nan 0.000 0.442 83 G N 0.283 109.037 108.800 -0.076 0.000 2.418 83 G HA2 -0.235 3.730 3.960 0.009 0.000 0.217 83 G HA3 -0.235 3.730 3.960 0.009 0.000 0.217 83 G C 1.474 176.277 174.900 -0.161 0.000 1.158 83 G CA 1.254 46.291 45.100 -0.106 0.000 0.771 83 G HN 0.226 nan 8.290 nan 0.000 0.545 84 T N 0.480 114.876 114.554 -0.262 0.000 2.821 84 T HA -0.008 4.348 4.350 0.009 0.000 0.267 84 T C 1.507 175.869 174.700 -0.564 0.000 1.046 84 T CA 0.832 62.636 62.100 -0.494 0.000 1.139 84 T CB -0.210 68.246 68.868 -0.686 0.000 0.871 84 T HN 0.263 nan 8.240 nan 0.000 0.454 85 F N 0.112 120.065 119.950 0.005 0.000 2.682 85 F HA 0.547 5.083 4.527 0.014 0.000 0.308 85 F C 1.967 177.820 175.800 0.089 0.000 1.093 85 F CA -0.717 57.300 58.000 0.028 0.000 1.244 85 F CB -0.375 38.623 39.000 -0.003 0.000 1.052 85 F HN 0.047 nan 8.300 nan 0.000 0.573 86 A N 0.083 123.053 122.820 0.249 0.000 1.865 86 A HA -0.195 4.131 4.320 0.009 0.000 0.217 86 A C 2.297 179.920 177.584 0.064 0.000 1.191 86 A CA 2.646 54.796 52.037 0.188 0.000 0.623 86 A CB -1.160 17.945 19.000 0.175 0.000 0.826 86 A HN 0.286 nan 8.150 nan 0.000 0.444 87 T N 0.274 114.860 114.554 0.053 0.000 2.777 87 T HA -0.052 4.304 4.350 0.009 0.000 0.266 87 T C 1.801 176.547 174.700 0.077 0.000 1.040 87 T CA 1.460 63.582 62.100 0.037 0.000 1.141 87 T CB -0.366 68.512 68.868 0.017 0.000 0.868 87 T HN 0.347 nan 8.240 nan 0.000 0.444 88 L N 0.786 122.088 121.223 0.133 0.000 2.141 88 L HA -0.075 4.271 4.340 0.009 0.000 0.209 88 L C 2.828 179.859 176.870 0.269 0.000 1.094 88 L CA 0.861 55.842 54.840 0.236 0.000 0.763 88 L CB -0.512 41.717 42.059 0.284 0.000 0.908 88 L HN 0.262 nan 8.230 nan 0.000 0.437 89 S N -0.061 115.738 115.700 0.165 0.000 2.356 89 S HA -0.218 4.257 4.470 0.009 0.000 0.223 89 S C 1.855 176.475 174.600 0.032 0.000 1.032 89 S CA 1.586 59.871 58.200 0.142 0.000 1.005 89 S CB -0.088 63.150 63.200 0.062 0.000 0.867 89 S HN 0.451 nan 8.310 nan 0.000 0.449 90 E N 0.357 120.545 120.200 -0.020 0.000 2.085 90 E HA -0.181 4.174 4.350 0.009 0.000 0.194 90 E C 2.085 178.644 176.600 -0.068 0.000 0.994 90 E CA 1.448 57.808 56.400 -0.066 0.000 0.801 90 E CB -0.310 29.364 29.700 -0.043 0.000 0.743 90 E HN 0.433 nan 8.360 nan 0.000 0.453 91 L N 0.358 121.580 121.223 -0.002 0.000 2.017 91 L HA -0.190 4.155 4.340 0.009 0.000 0.208 91 L C 1.983 178.794 176.870 -0.098 0.000 1.073 91 L CA 1.987 56.802 54.840 -0.042 0.000 0.745 91 L CB -0.296 41.760 42.059 -0.006 0.000 0.894 91 L HN 0.091 nan 8.230 nan 0.000 0.432 92 H N -2.174 116.873 119.070 -0.039 0.000 2.389 92 H HA -0.144 4.413 4.556 0.002 0.000 0.299 92 H C 2.324 177.588 175.328 -0.108 0.000 1.081 92 H CA 1.710 57.780 56.048 0.036 0.000 1.345 92 H CB -0.488 29.456 29.762 0.303 0.000 1.393 92 H HN 0.544 nan 8.280 nan 0.000 0.520 93 C N 0.335 119.416 119.300 -0.365 0.000 2.541 93 C HA -0.095 4.370 4.460 0.009 0.000 0.282 93 C C 2.258 177.027 174.990 -0.368 0.000 1.263 93 C CA 1.156 59.729 59.018 -0.742 0.000 1.709 93 C CB -0.459 26.525 27.740 -1.260 0.000 2.097 93 C HN 0.552 nan 8.230 nan 0.000 0.480 94 D N 0.197 120.429 120.400 -0.280 0.000 2.162 94 D HA -0.038 4.607 4.640 0.009 0.000 0.203 94 D C 2.304 178.406 176.300 -0.330 0.000 0.967 94 D CA 1.068 54.957 54.000 -0.186 0.000 0.840 94 D CB -0.294 40.473 40.800 -0.056 0.000 0.972 94 D HN 0.532 nan 8.370 nan 0.000 0.482 95 K N 0.007 120.198 120.400 -0.347 0.000 2.214 95 K HA 0.203 4.529 4.320 0.009 0.000 0.201 95 K C 2.149 178.448 176.600 -0.503 0.000 1.049 95 K CA 0.205 56.291 56.287 -0.336 0.000 0.978 95 K CB 0.227 32.624 32.500 -0.172 0.000 0.842 95 K HN 0.178 nan 8.250 nan 0.000 0.474 96 L N 0.256 121.211 121.223 -0.446 0.000 2.513 96 L HA 0.128 4.473 4.340 0.009 0.000 0.222 96 L C -0.267 176.516 176.870 -0.145 0.000 1.096 96 L CA 0.009 54.677 54.840 -0.286 0.000 0.857 96 L CB -0.369 41.526 42.059 -0.273 0.000 1.026 96 L HN 0.289 nan 8.230 nan 0.000 0.469 97 H N -0.663 118.426 119.070 0.032 0.000 2.692 97 H HA -0.106 4.450 4.556 -0.000 0.000 0.316 97 H C -0.304 175.132 175.328 0.181 0.000 1.176 97 H CA 0.145 56.254 56.048 0.102 0.000 1.142 97 H CB -2.113 27.712 29.762 0.104 0.000 1.475 97 H HN 0.060 nan 8.280 nan 0.000 0.423 98 V N 1.484 121.478 119.914 0.132 0.000 2.385 98 V HA 0.025 4.150 4.120 0.009 0.000 0.269 98 V C 1.029 177.102 176.094 -0.034 0.000 1.043 98 V CA -0.582 61.612 62.300 -0.176 0.000 0.906 98 V CB 1.681 33.324 31.823 -0.301 0.000 0.995 98 V HN 0.295 nan 8.190 nan 0.000 0.467 99 D N 8.008 128.396 120.400 -0.020 0.000 2.502 99 D HA 0.032 4.677 4.640 0.009 0.000 0.249 99 D C -1.481 174.467 176.300 -0.587 0.000 1.188 99 D CA -1.452 52.458 54.000 -0.151 0.000 0.890 99 D CB 1.637 42.451 40.800 0.023 0.000 1.140 99 D HN 0.256 nan 8.370 nan 0.000 0.505 100 P HA -0.101 nan 4.420 nan 0.000 0.228 100 P C 0.933 177.717 177.300 -0.859 0.000 1.151 100 P CA 0.556 62.777 63.100 -1.466 0.000 0.770 100 P CB 0.278 31.368 31.700 -1.017 0.000 0.786 101 E N -0.202 119.726 120.200 -0.455 0.000 2.160 101 E HA -0.181 4.174 4.350 0.009 0.000 0.195 101 E C 1.552 178.036 176.600 -0.194 0.000 0.991 101 E CA 0.837 57.099 56.400 -0.231 0.000 0.810 101 E CB -0.820 28.812 29.700 -0.114 0.000 0.742 101 E HN 0.436 nan 8.360 nan 0.000 0.466 102 N N 0.356 118.902 118.700 -0.257 0.000 2.289 102 N HA -0.121 4.625 4.740 0.009 0.000 0.184 102 N C 1.647 177.155 175.510 -0.003 0.000 1.016 102 N CA 0.760 53.740 53.050 -0.118 0.000 0.872 102 N CB -0.252 38.192 38.487 -0.073 0.000 0.973 102 N HN 0.160 nan 8.380 nan 0.000 0.433 103 F N 1.593 121.494 119.950 -0.081 0.000 2.186 103 F HA -0.006 4.556 4.527 0.058 0.000 0.299 103 F C 2.507 178.266 175.800 -0.069 0.000 1.090 103 F CA 0.394 58.341 58.000 -0.088 0.000 1.307 103 F CB -0.970 37.952 39.000 -0.130 0.000 1.019 103 F HN 0.034 nan 8.300 nan 0.000 0.489 104 R N 0.996 121.546 120.500 0.083 0.000 2.073 104 R HA -0.147 4.199 4.340 0.009 0.000 0.234 104 R C 2.178 178.473 176.300 -0.009 0.000 1.134 104 R CA 1.350 57.468 56.100 0.031 0.000 0.952 104 R CB -0.549 29.748 30.300 -0.005 0.000 0.850 104 R HN 0.302 nan 8.270 nan 0.000 0.433 105 L N 0.788 121.960 121.223 -0.084 0.000 2.012 105 L HA -0.224 4.122 4.340 0.009 0.000 0.210 105 L C 2.592 179.416 176.870 -0.075 0.000 1.073 105 L CA 0.830 55.540 54.840 -0.217 0.000 0.748 105 L CB -0.559 41.206 42.059 -0.490 0.000 0.891 105 L HN 0.258 nan 8.230 nan 0.000 0.431 106 L N 0.378 121.600 121.223 -0.002 0.000 2.046 106 L HA -0.070 4.275 4.340 0.009 0.000 0.208 106 L C 2.370 179.250 176.870 0.016 0.000 1.077 106 L CA 2.085 56.944 54.840 0.032 0.000 0.747 106 L CB -1.131 40.970 42.059 0.070 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.840 107.982 108.800 0.036 0.000 2.418 107 G HA2 -0.300 3.666 3.960 0.009 0.000 0.217 107 G HA3 -0.300 3.666 3.960 0.009 0.000 0.217 107 G C 1.443 176.379 174.900 0.060 0.000 1.158 107 G CA 0.817 45.946 45.100 0.048 0.000 0.771 107 G HN 0.444 nan 8.290 nan 0.000 0.545 108 N N 0.183 118.921 118.700 0.063 0.000 2.270 108 N HA -0.052 4.693 4.740 0.009 0.000 0.181 108 N C 2.334 177.893 175.510 0.080 0.000 1.016 108 N CA 0.745 53.846 53.050 0.085 0.000 0.870 108 N CB -0.291 38.249 38.487 0.088 0.000 0.979 108 N HN 0.188 nan 8.380 nan 0.000 0.431 109 V N 1.424 121.385 119.914 0.079 0.000 2.295 109 V HA -0.176 3.949 4.120 0.009 0.000 0.246 109 V C 2.368 178.460 176.094 -0.004 0.000 1.049 109 V CA 1.007 63.345 62.300 0.063 0.000 1.024 109 V CB -0.542 31.332 31.823 0.085 0.000 0.648 109 V HN 0.193 nan 8.190 nan 0.000 0.447 110 L N 0.079 121.283 121.223 -0.031 0.000 2.043 110 L HA -0.152 4.193 4.340 0.009 0.000 0.212 110 L C 2.354 179.172 176.870 -0.088 0.000 1.075 110 L CA 1.904 56.693 54.840 -0.086 0.000 0.752 110 L CB -0.567 41.391 42.059 -0.168 0.000 0.891 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.304 118.599 119.914 -0.017 0.000 2.343 111 V HA -0.355 3.770 4.120 0.009 0.000 0.247 111 V C 2.634 178.640 176.094 -0.147 0.000 1.051 111 V CA 1.869 64.162 62.300 -0.011 0.000 1.036 111 V CB -0.786 31.150 31.823 0.188 0.000 0.654 111 V HN 0.648 nan 8.190 nan 0.000 0.451 112 C N -0.694 118.575 119.300 -0.052 0.000 2.429 112 C HA -0.114 4.352 4.460 0.009 0.000 0.277 112 C C 2.748 177.677 174.990 -0.102 0.000 1.262 112 C CA 0.919 59.901 59.018 -0.059 0.000 1.733 112 C CB -0.844 26.884 27.740 -0.019 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.839 120.690 119.914 -0.105 0.000 2.358 113 V HA -0.192 3.933 4.120 0.009 0.000 0.246 113 V C 2.304 178.307 176.094 -0.153 0.000 1.047 113 V CA 1.731 63.983 62.300 -0.081 0.000 1.035 113 V CB -0.571 31.198 31.823 -0.089 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.060 121.103 121.223 -0.301 0.000 2.046 114 L HA -0.142 4.203 4.340 0.009 0.000 0.208 114 L C 2.741 179.300 176.870 -0.519 0.000 1.077 114 L CA 1.517 56.121 54.840 -0.393 0.000 0.747 114 L CB -0.817 40.850 42.059 -0.653 0.000 0.896 114 L HN 0.355 nan 8.230 nan 0.000 0.432 115 A N -0.938 121.430 122.820 -0.752 0.000 1.877 115 A HA -0.287 4.038 4.320 0.009 0.000 0.216 115 A C 2.245 179.820 177.584 -0.016 0.000 1.186 115 A CA 1.779 53.619 52.037 -0.328 0.000 0.620 115 A CB -1.003 17.941 19.000 -0.095 0.000 0.822 115 A HN 0.525 nan 8.150 nan 0.000 0.443 116 H N -2.147 116.844 119.070 -0.133 0.000 2.353 116 H HA -0.233 4.329 4.556 0.009 0.000 0.300 116 H C 2.180 177.440 175.328 -0.112 0.000 1.090 116 H CA 1.996 57.989 56.048 -0.091 0.000 1.327 116 H CB -0.067 29.641 29.762 -0.090 0.000 1.383 116 H HN 0.745 nan 8.280 nan 0.000 0.508 117 H N -0.787 118.093 119.070 -0.316 0.000 2.363 117 H HA -0.090 4.472 4.556 0.009 0.000 0.301 117 H C 1.342 176.347 175.328 -0.538 0.000 1.074 117 H CA 1.993 57.712 56.048 -0.548 0.000 1.354 117 H CB -0.041 29.290 29.762 -0.718 0.000 1.397 117 H HN 0.238 nan 8.280 nan 0.000 0.516 118 F N -0.316 119.579 119.950 -0.092 0.000 2.731 118 F HA 0.257 4.788 4.527 0.008 0.000 0.298 118 F C 1.977 177.771 175.800 -0.011 0.000 1.106 118 F CA 0.614 58.584 58.000 -0.049 0.000 1.329 118 F CB 0.056 39.109 39.000 0.089 0.000 1.100 118 F HN 0.456 nan 8.300 nan 0.000 0.592 119 G N 1.845 110.726 108.800 0.135 0.000 2.611 119 G HA2 -0.458 3.507 3.960 0.009 0.000 0.301 119 G HA3 -0.458 3.507 3.960 0.009 0.000 0.301 119 G C 1.362 176.372 174.900 0.183 0.000 1.233 119 G CA 0.709 45.882 45.100 0.121 0.000 0.993 119 G HN 0.449 nan 8.290 nan 0.000 0.553 120 K N 0.969 121.446 120.400 0.127 0.000 2.281 120 K HA -0.033 4.293 4.320 0.009 0.000 0.203 120 K C 2.073 178.749 176.600 0.126 0.000 1.046 120 K CA 2.090 58.445 56.287 0.113 0.000 0.938 120 K CB -0.106 32.436 32.500 0.071 0.000 0.737 120 K HN 0.637 nan 8.250 nan 0.000 0.458 121 E N 0.500 120.796 120.200 0.160 0.000 2.268 121 E HA -0.137 4.218 4.350 0.009 0.000 0.195 121 E C -0.231 176.466 176.600 0.161 0.000 0.995 121 E CA 0.199 56.681 56.400 0.137 0.000 0.836 121 E CB 0.009 29.797 29.700 0.146 0.000 0.763 121 E HN 0.375 nan 8.360 nan 0.000 0.491 122 F N 2.834 122.831 119.950 0.077 0.000 2.626 122 F HA 0.109 4.641 4.527 0.008 0.000 0.353 122 F C 0.117 175.954 175.800 0.063 0.000 1.230 122 F CA -0.304 57.736 58.000 0.066 0.000 1.298 122 F CB -0.436 38.631 39.000 0.111 0.000 1.670 122 F HN -0.160 nan 8.300 nan 0.000 0.633 123 T N 1.619 116.098 114.554 -0.124 0.000 2.813 123 T HA 0.200 4.555 4.350 0.009 0.000 0.297 123 T C -1.572 173.011 174.700 -0.195 0.000 1.036 123 T CA -1.426 60.615 62.100 -0.098 0.000 1.044 123 T CB 1.033 69.863 68.868 -0.064 0.000 0.993 123 T HN 0.159 nan 8.240 nan 0.000 0.535 124 P HA -0.027 nan 4.420 nan 0.000 0.216 124 P C -1.474 175.755 177.300 -0.117 0.000 1.153 124 P CA 1.253 64.297 63.100 -0.093 0.000 0.858 124 P CB -1.166 30.513 31.700 -0.034 0.000 0.789 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.598 178.827 177.300 -0.120 0.000 1.150 125 P CA 0.988 64.034 63.100 -0.090 0.000 0.832 125 P CB -0.418 31.243 31.700 -0.065 0.000 0.787 126 V N 0.017 119.824 119.914 -0.179 0.000 2.427 126 V HA -0.256 3.869 4.120 0.009 0.000 0.248 126 V C 2.721 178.660 176.094 -0.258 0.000 1.051 126 V CA 1.847 64.041 62.300 -0.177 0.000 1.048 126 V CB -1.202 30.501 31.823 -0.200 0.000 0.666 126 V HN 0.196 nan 8.190 nan 0.000 0.456 127 Q N 0.214 119.664 119.800 -0.583 0.000 2.050 127 Q HA -0.235 4.111 4.340 0.009 0.000 0.202 127 Q C 2.259 178.242 176.000 -0.028 0.000 0.980 127 Q CA 2.133 57.676 55.803 -0.433 0.000 0.840 127 Q CB -0.303 28.246 28.738 -0.316 0.000 0.898 127 Q HN 0.608 nan 8.270 nan 0.000 0.424 128 A N 0.848 123.635 122.820 -0.055 0.000 1.940 128 A HA -0.162 4.163 4.320 0.009 0.000 0.219 128 A C 2.290 179.871 177.584 -0.004 0.000 1.176 128 A CA 1.837 53.868 52.037 -0.011 0.000 0.631 128 A CB -0.996 17.984 19.000 -0.033 0.000 0.814 128 A HN 0.595 nan 8.150 nan 0.000 0.446 129 A N -1.497 121.306 122.820 -0.029 0.000 1.877 129 A HA -0.090 4.235 4.320 0.009 0.000 0.216 129 A C 2.086 179.628 177.584 -0.070 0.000 1.186 129 A CA 1.553 53.542 52.037 -0.080 0.000 0.620 129 A CB -0.839 18.085 19.000 -0.127 0.000 0.822 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.267 120.597 120.300 0.050 0.000 2.352 130 Y HA -0.191 4.363 4.550 0.007 0.000 0.292 130 Y C 2.821 178.808 175.900 0.145 0.000 1.136 130 Y CA 1.577 59.770 58.100 0.156 0.000 1.227 130 Y CB -0.011 38.646 38.460 0.329 0.000 0.991 130 Y HN 0.328 nan 8.280 nan 0.000 0.545 131 Q N 0.492 120.431 119.800 0.231 0.000 2.084 131 Q HA -0.180 4.165 4.340 0.009 0.000 0.202 131 Q C 2.007 178.064 176.000 0.095 0.000 0.978 131 Q CA 1.359 57.258 55.803 0.160 0.000 0.844 131 Q CB -0.286 28.521 28.738 0.116 0.000 0.898 131 Q HN 0.510 nan 8.270 nan 0.000 0.426 132 K N 0.054 120.478 120.400 0.042 0.000 2.057 132 K HA -0.090 4.235 4.320 0.009 0.000 0.207 132 K C 2.243 178.838 176.600 -0.010 0.000 1.049 132 K CA 1.217 57.504 56.287 -0.000 0.000 0.931 132 K CB -0.132 32.342 32.500 -0.044 0.000 0.714 132 K HN -0.024 nan 8.250 nan 0.000 0.440 133 V N 1.511 121.411 119.914 -0.023 0.000 2.255 133 V HA -0.250 3.875 4.120 0.009 0.000 0.247 133 V C 2.423 178.542 176.094 0.042 0.000 1.051 133 V CA 2.093 64.361 62.300 -0.054 0.000 1.018 133 V CB -0.615 31.133 31.823 -0.125 0.000 0.641 133 V HN 0.267 nan 8.190 nan 0.000 0.445 134 V N -0.816 119.209 119.914 0.186 0.000 2.515 134 V HA -0.098 4.028 4.120 0.009 0.000 0.250 134 V C 2.454 178.608 176.094 0.101 0.000 1.058 134 V CA 1.795 64.233 62.300 0.230 0.000 1.064 134 V CB -1.341 30.634 31.823 0.254 0.000 0.675 134 V HN 0.388 nan 8.190 nan 0.000 0.461 135 A N 1.489 124.350 122.820 0.069 0.000 1.902 135 A HA 0.061 4.387 4.320 0.009 0.000 0.217 135 A C 2.407 179.992 177.584 0.001 0.000 1.181 135 A CA 1.977 54.036 52.037 0.036 0.000 0.623 135 A CB -1.516 17.504 19.000 0.033 0.000 0.818 135 A HN 0.694 nan 8.150 nan 0.000 0.443 136 G N -0.541 108.248 108.800 -0.019 0.000 2.418 136 G HA2 -0.111 3.854 3.960 0.009 0.000 0.217 136 G HA3 -0.111 3.854 3.960 0.009 0.000 0.217 136 G C 1.517 176.354 174.900 -0.105 0.000 1.158 136 G CA 1.258 46.328 45.100 -0.050 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.651 121.466 119.914 -0.164 0.000 2.295 137 V HA -0.150 3.976 4.120 0.009 0.000 0.246 137 V C 3.355 179.222 176.094 -0.380 0.000 1.049 137 V CA 2.061 64.126 62.300 -0.391 0.000 1.024 137 V CB -0.980 30.613 31.823 -0.383 0.000 0.648 137 V HN 0.480 nan 8.190 nan 0.000 0.447 138 A N 0.456 123.183 122.820 -0.155 0.000 1.892 138 A HA -0.274 4.051 4.320 0.009 0.000 0.218 138 A C 2.074 179.672 177.584 0.023 0.000 1.188 138 A CA 2.294 54.316 52.037 -0.024 0.000 0.631 138 A CB -0.731 18.323 19.000 0.090 0.000 0.822 138 A HN 0.600 nan 8.150 nan 0.000 0.447 139 N N 0.228 118.926 118.700 -0.002 0.000 2.142 139 N HA -0.077 4.668 4.740 0.009 0.000 0.186 139 N C 1.891 177.440 175.510 0.065 0.000 1.023 139 N CA 1.573 54.644 53.050 0.034 0.000 0.852 139 N CB -0.609 37.887 38.487 0.015 0.000 0.998 139 N HN 0.477 nan 8.380 nan 0.000 0.424 140 A N 1.236 124.056 122.820 0.001 0.000 1.898 140 A HA -0.023 4.303 4.320 0.009 0.000 0.216 140 A C 2.247 179.960 177.584 0.215 0.000 1.181 140 A CA 0.749 52.844 52.037 0.096 0.000 0.620 140 A CB -0.678 18.366 19.000 0.073 0.000 0.819 140 A HN 0.238 nan 8.150 nan 0.000 0.442 141 L N -1.021 120.143 121.223 -0.098 0.000 2.275 141 L HA -0.111 4.234 4.340 0.009 0.000 0.215 141 L C 2.557 179.557 176.870 0.217 0.000 1.119 141 L CA 1.102 55.841 54.840 -0.169 0.000 0.790 141 L CB -0.318 41.211 42.059 -0.884 0.000 0.919 141 L HN 0.477 nan 8.230 nan 0.000 0.443 142 A N -1.417 121.573 122.820 0.283 0.000 2.238 142 A HA -0.121 4.204 4.320 0.009 0.000 0.210 142 A C 1.996 179.792 177.584 0.354 0.000 1.179 142 A CA 0.182 52.386 52.037 0.278 0.000 0.827 142 A CB -0.556 18.480 19.000 0.060 0.000 0.856 142 A HN 0.637 nan 8.150 nan 0.000 0.488 143 H N -0.652 118.555 119.070 0.227 0.000 2.524 143 H HA 0.109 4.670 4.556 0.009 0.000 0.282 143 H C 0.420 175.868 175.328 0.200 0.000 1.016 143 H CA 1.240 57.393 56.048 0.174 0.000 1.270 143 H CB 0.041 29.869 29.762 0.110 0.000 1.394 143 H HN 0.180 nan 8.280 nan 0.000 0.568 144 K N 0.752 121.051 120.400 -0.168 0.000 2.387 144 K HA 0.063 4.388 4.320 0.009 0.000 0.198 144 K C -0.478 176.187 176.600 0.109 0.000 1.022 144 K CA -0.367 55.842 56.287 -0.131 0.000 1.128 144 K CB -0.143 32.202 32.500 -0.259 0.000 0.853 144 K HN 0.221 nan 8.250 nan 0.000 0.523 145 Y N 1.630 121.982 120.300 0.086 0.000 2.457 145 Y HA 0.023 4.576 4.550 0.006 0.000 0.341 145 Y C 1.175 177.178 175.900 0.171 0.000 1.240 145 Y CA 0.343 58.509 58.100 0.110 0.000 1.437 145 Y CB 0.467 38.962 38.460 0.059 0.000 1.328 145 Y HN 0.300 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.148 119.070 0.130 0.000 2.539 146 H HA 0.000 4.569 4.556 0.022 0.000 0.296 146 H CA 0.000 56.098 56.048 0.083 0.000 1.023 146 H CB 0.000 29.784 29.762 0.036 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496