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 2zm6_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 3 I N 0.760 121.322 120.570 -0.015 0.000 2.752 3 I HA 0.347 4.517 4.170 0.000 0.000 0.287 3 I C 0.888 177.001 176.117 -0.005 0.000 1.188 3 I CA 0.872 62.167 61.300 -0.007 0.000 1.427 3 I CB 0.200 38.195 38.000 -0.009 0.000 1.365 3 I HN 0.395 nan 8.210 nan 0.000 0.585 4 T N 2.122 116.676 114.554 0.000 0.000 2.932 4 T HA 0.432 4.782 4.350 0.000 0.000 0.289 4 T C 0.795 175.498 174.700 0.004 0.000 1.039 4 T CA -1.092 61.009 62.100 0.001 0.000 1.024 4 T CB 1.667 70.537 68.868 0.004 0.000 1.090 4 T HN 0.463 nan 8.240 nan 0.000 0.496 5 K N 0.807 121.209 120.400 0.004 0.000 2.001 5 K HA -0.202 4.118 4.320 0.000 0.000 0.214 5 K C 2.088 178.695 176.600 0.010 0.000 1.050 5 K CA 2.010 58.301 56.287 0.006 0.000 0.934 5 K CB -0.249 32.255 32.500 0.006 0.000 0.718 5 K HN 0.708 nan 8.250 nan 0.000 0.443 6 E N 1.049 121.255 120.200 0.010 0.000 2.063 6 E HA -0.298 4.052 4.350 0.000 0.000 0.221 6 E C 2.117 178.727 176.600 0.017 0.000 1.052 6 E CA 2.051 58.459 56.400 0.013 0.000 0.891 6 E CB -0.332 29.375 29.700 0.011 0.000 0.792 6 E HN 0.384 nan 8.360 nan 0.000 0.482 7 E N 0.845 121.055 120.200 0.016 0.000 2.070 7 E HA -0.233 4.117 4.350 0.000 0.000 0.197 7 E C 2.153 178.769 176.600 0.026 0.000 1.004 7 E CA 1.142 57.555 56.400 0.021 0.000 0.805 7 E CB -0.137 29.573 29.700 0.018 0.000 0.744 7 E HN 0.149 nan 8.360 nan 0.000 0.451 8 K N 0.953 121.365 120.400 0.019 0.000 1.978 8 K HA -0.248 4.072 4.320 0.000 0.000 0.214 8 K C 2.310 178.927 176.600 0.029 0.000 1.049 8 K CA 1.768 58.066 56.287 0.018 0.000 0.939 8 K CB -0.053 32.453 32.500 0.009 0.000 0.721 8 K HN 0.109 nan 8.250 nan 0.000 0.441 9 Q N 0.434 120.249 119.800 0.026 0.000 2.133 9 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 9 Q C 2.110 178.137 176.000 0.044 0.000 0.991 9 Q CA 1.858 57.681 55.803 0.032 0.000 0.867 9 Q CB -0.133 28.621 28.738 0.025 0.000 0.911 9 Q HN 0.313 nan 8.270 nan 0.000 0.417 10 K N 0.044 120.469 120.400 0.042 0.000 2.044 10 K HA -0.174 4.146 4.320 0.000 0.000 0.210 10 K C 2.115 178.763 176.600 0.081 0.000 1.049 10 K CA 1.655 57.971 56.287 0.049 0.000 0.927 10 K CB -0.248 32.276 32.500 0.040 0.000 0.713 10 K HN 0.052 nan 8.250 nan 0.000 0.443 11 V N 1.796 121.765 119.914 0.092 0.000 2.392 11 V HA -0.260 3.860 4.120 0.000 0.000 0.249 11 V C 2.144 178.360 176.094 0.204 0.000 1.059 11 V CA 1.690 64.081 62.300 0.151 0.000 1.051 11 V CB -0.515 31.356 31.823 0.081 0.000 0.658 11 V HN 0.256 nan 8.190 nan 0.000 0.455 12 I N -0.633 120.008 120.570 0.119 0.000 2.072 12 I HA -0.274 3.896 4.170 0.000 0.000 0.235 12 I C 2.697 178.905 176.117 0.151 0.000 1.058 12 I CA 1.620 62.991 61.300 0.117 0.000 1.320 12 I CB -0.814 37.226 38.000 0.067 0.000 1.047 12 I HN 0.246 nan 8.210 nan 0.000 0.397 13 Q N 0.902 120.760 119.800 0.097 0.000 2.103 13 Q HA -0.333 4.007 4.340 0.000 0.000 0.213 13 Q C 2.156 178.188 176.000 0.053 0.000 1.008 13 Q CA 2.355 58.196 55.803 0.064 0.000 0.879 13 Q CB -0.519 28.244 28.738 0.041 0.000 0.946 13 Q HN 0.594 nan 8.270 nan 0.000 0.413 14 E N -1.062 119.179 120.200 0.069 0.000 2.273 14 E HA -0.172 4.178 4.350 0.000 0.000 0.198 14 E C 1.313 177.790 176.600 -0.204 0.000 1.002 14 E CA 0.996 57.364 56.400 -0.053 0.000 0.828 14 E CB 0.004 29.693 29.700 -0.019 0.000 0.747 14 E HN 0.325 nan 8.360 nan 0.000 0.491 15 F N -0.561 119.382 119.950 -0.012 0.000 2.711 15 F HA 0.297 4.824 4.527 0.000 0.000 0.296 15 F C 1.152 176.938 175.800 -0.024 0.000 1.096 15 F CA -0.206 57.785 58.000 -0.015 0.000 1.280 15 F CB 0.074 39.072 39.000 -0.003 0.000 1.060 15 F HN -0.163 nan 8.300 nan 0.000 0.608 16 A N 0.623 123.538 122.820 0.158 0.000 2.552 16 A HA 0.057 4.377 4.320 0.000 0.000 0.241 16 A C 1.543 179.118 177.584 -0.014 0.000 1.103 16 A CA 0.137 52.222 52.037 0.079 0.000 0.789 16 A CB 0.302 19.345 19.000 0.071 0.000 1.050 16 A HN 0.268 nan 8.150 nan 0.000 0.515 17 R N -1.074 119.406 120.500 -0.034 0.000 2.074 17 R HA 0.284 4.624 4.340 0.000 0.000 0.218 17 R C -0.750 175.238 176.300 -0.520 0.000 1.137 17 R CA 1.196 57.156 56.100 -0.233 0.000 0.998 17 R CB -0.090 30.179 30.300 -0.053 0.000 0.895 17 R HN 0.620 nan 8.270 nan 0.000 0.442 18 F N 0.128 120.097 119.950 0.032 0.000 2.579 18 F HA 0.319 4.846 4.527 0.000 0.000 0.325 18 F C -1.434 174.380 175.800 0.023 0.000 1.162 18 F CA -2.224 55.791 58.000 0.024 0.000 0.946 18 F CB 2.052 41.064 39.000 0.020 0.000 1.211 18 F HN -0.004 nan 8.300 nan 0.000 0.447 19 P HA -0.308 nan 4.420 nan 0.000 0.228 19 P C 1.071 178.427 177.300 0.093 0.000 0.810 19 P CA 2.234 65.397 63.100 0.105 0.000 1.088 19 P CB -0.193 31.570 31.700 0.105 0.000 0.687 20 G N -0.417 108.443 108.800 0.099 0.000 3.581 20 G HA2 0.260 4.220 3.960 0.000 0.000 0.255 20 G HA3 0.260 4.220 3.960 0.000 0.000 0.255 20 G C -0.682 174.265 174.900 0.077 0.000 1.121 20 G CA 0.077 45.221 45.100 0.072 0.000 1.739 20 G HN 0.390 nan 8.290 nan 0.000 0.646 21 D N -0.893 119.561 120.400 0.090 0.000 2.362 21 D HA 0.469 5.109 4.640 0.000 0.000 0.247 21 D C 1.299 177.638 176.300 0.066 0.000 1.050 21 D CA -0.390 53.663 54.000 0.089 0.000 0.839 21 D CB 1.770 42.645 40.800 0.126 0.000 1.283 21 D HN -0.014 nan 8.370 nan 0.000 0.477 22 T N -0.005 114.580 114.554 0.051 0.000 2.955 22 T HA 0.359 4.709 4.350 0.000 0.000 0.251 22 T C 0.854 175.572 174.700 0.031 0.000 1.002 22 T CA -0.061 62.062 62.100 0.038 0.000 0.970 22 T CB 0.476 69.361 68.868 0.027 0.000 1.091 22 T HN 0.419 nan 8.240 nan 0.000 0.495 23 G N 0.587 109.407 108.800 0.034 0.000 2.723 23 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 23 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 23 G C -1.223 173.699 174.900 0.037 0.000 1.464 23 G CA -0.589 44.526 45.100 0.024 0.000 1.012 23 G HN 0.326 nan 8.290 nan 0.000 0.522 24 S N 0.950 116.673 115.700 0.037 0.000 2.556 24 S HA 0.378 4.848 4.470 0.000 0.000 0.280 24 S C 1.043 175.672 174.600 0.049 0.000 1.141 24 S CA -0.458 57.775 58.200 0.057 0.000 0.883 24 S CB 1.370 64.616 63.200 0.078 0.000 1.103 24 S HN 0.563 nan 8.310 nan 0.000 0.453 25 T N 2.259 116.855 114.554 0.069 0.000 2.527 25 T HA -0.278 4.072 4.350 0.000 0.000 0.258 25 T C 1.589 176.319 174.700 0.049 0.000 1.175 25 T CA 2.446 64.590 62.100 0.075 0.000 1.168 25 T CB -0.660 68.299 68.868 0.152 0.000 0.860 25 T HN 0.743 nan 8.240 nan 0.000 0.429 26 E N 0.390 120.631 120.200 0.068 0.000 2.095 26 E HA -0.172 4.178 4.350 0.000 0.000 0.212 26 E C 2.322 178.898 176.600 -0.040 0.000 1.044 26 E CA 1.496 57.932 56.400 0.059 0.000 0.857 26 E CB -1.013 28.763 29.700 0.127 0.000 0.764 26 E HN 0.390 nan 8.360 nan 0.000 0.462 27 V N 0.866 120.772 119.914 -0.013 0.000 2.220 27 V HA -0.382 3.738 4.120 0.000 0.000 0.250 27 V C 2.328 178.361 176.094 -0.103 0.000 1.056 27 V CA 2.439 64.704 62.300 -0.058 0.000 1.016 27 V CB -0.896 30.930 31.823 0.006 0.000 0.639 27 V HN 0.334 nan 8.190 nan 0.000 0.446 28 Q N -0.317 119.451 119.800 -0.053 0.000 2.096 28 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 28 Q C 2.270 178.227 176.000 -0.073 0.000 0.993 28 Q CA 2.372 58.144 55.803 -0.051 0.000 0.862 28 Q CB -0.653 28.068 28.738 -0.029 0.000 0.915 28 Q HN 0.626 nan 8.270 nan 0.000 0.416 29 V N 1.244 121.114 119.914 -0.074 0.000 2.231 29 V HA -0.324 3.796 4.120 0.000 0.000 0.239 29 V C 2.378 178.378 176.094 -0.156 0.000 1.035 29 V CA 1.884 64.136 62.300 -0.080 0.000 0.989 29 V CB -1.504 30.291 31.823 -0.047 0.000 0.636 29 V HN 0.498 nan 8.190 nan 0.000 0.457 30 A N -0.125 122.517 122.820 -0.297 0.000 1.968 30 A HA -0.339 3.981 4.320 0.000 0.000 0.227 30 A C 2.121 179.525 177.584 -0.300 0.000 1.381 30 A CA 2.852 54.586 52.037 -0.506 0.000 0.697 30 A CB -1.020 17.293 19.000 -1.144 0.000 0.836 30 A HN 0.442 nan 8.150 nan 0.000 0.497 31 L N -0.721 120.371 121.223 -0.218 0.000 1.956 31 L HA -0.206 4.134 4.340 0.000 0.000 0.216 31 L C 2.683 179.504 176.870 -0.082 0.000 1.073 31 L CA 2.043 56.809 54.840 -0.122 0.000 0.762 31 L CB -1.027 40.981 42.059 -0.085 0.000 0.889 31 L HN 0.491 nan 8.230 nan 0.000 0.433 32 L N -1.340 119.841 121.223 -0.070 0.000 1.963 32 L HA -0.363 3.977 4.340 0.000 0.000 0.220 32 L C 2.403 179.248 176.870 -0.042 0.000 1.076 32 L CA 2.235 57.047 54.840 -0.046 0.000 0.772 32 L CB -1.353 40.683 42.059 -0.039 0.000 0.892 32 L HN 0.344 nan 8.230 nan 0.000 0.435 33 T N 0.472 114.995 114.554 -0.052 0.000 2.693 33 T HA -0.334 4.016 4.350 0.000 0.000 0.263 33 T C 1.776 176.458 174.700 -0.029 0.000 1.046 33 T CA 2.159 64.235 62.100 -0.041 0.000 1.160 33 T CB -0.494 68.332 68.868 -0.071 0.000 0.853 33 T HN 0.271 nan 8.240 nan 0.000 0.462 34 L N 0.392 121.589 121.223 -0.043 0.000 1.948 34 L HA -0.167 4.173 4.340 0.000 0.000 0.212 34 L C 2.893 179.756 176.870 -0.011 0.000 1.074 34 L CA 1.638 56.465 54.840 -0.022 0.000 0.753 34 L CB -0.275 41.767 42.059 -0.029 0.000 0.888 34 L HN 0.185 nan 8.230 nan 0.000 0.432 35 R N -0.074 120.415 120.500 -0.018 0.000 2.113 35 R HA -0.247 4.093 4.340 0.000 0.000 0.244 35 R C 2.159 178.458 176.300 -0.002 0.000 1.142 35 R CA 2.138 58.229 56.100 -0.014 0.000 0.953 35 R CB -0.797 29.491 30.300 -0.021 0.000 0.860 35 R HN 0.471 nan 8.270 nan 0.000 0.438 36 I N 1.172 121.742 120.570 -0.001 0.000 2.069 36 I HA -0.352 3.818 4.170 0.000 0.000 0.237 36 I C 1.907 178.042 176.117 0.029 0.000 1.053 36 I CA 1.800 63.108 61.300 0.013 0.000 1.311 36 I CB -0.679 37.325 38.000 0.008 0.000 1.030 36 I HN 0.319 nan 8.210 nan 0.000 0.398 37 N N 0.199 118.914 118.700 0.024 0.000 2.091 37 N HA -0.225 4.515 4.740 0.000 0.000 0.193 37 N C 1.960 177.497 175.510 0.045 0.000 1.021 37 N CA 1.089 54.160 53.050 0.034 0.000 0.862 37 N CB -0.074 38.430 38.487 0.027 0.000 1.018 37 N HN 0.248 nan 8.380 nan 0.000 0.429 38 R N 0.879 121.400 120.500 0.036 0.000 2.096 38 R HA -0.034 4.306 4.340 0.000 0.000 0.235 38 R C 2.206 178.549 176.300 0.071 0.000 1.127 38 R CA 0.615 56.740 56.100 0.041 0.000 0.968 38 R CB -0.842 29.465 30.300 0.012 0.000 0.861 38 R HN 0.376 nan 8.270 nan 0.000 0.440 39 L N 0.603 121.866 121.223 0.066 0.000 2.027 39 L HA -0.164 4.176 4.340 0.000 0.000 0.206 39 L C 2.220 179.190 176.870 0.166 0.000 1.074 39 L CA 1.346 56.256 54.840 0.117 0.000 0.745 39 L CB -0.418 41.695 42.059 0.089 0.000 0.898 39 L HN 0.185 nan 8.230 nan 0.000 0.433 40 S N -0.049 115.719 115.700 0.113 0.000 2.377 40 S HA -0.308 4.162 4.470 0.000 0.000 0.224 40 S C 1.745 176.407 174.600 0.103 0.000 1.042 40 S CA 1.901 60.162 58.200 0.100 0.000 1.086 40 S CB -0.438 62.804 63.200 0.070 0.000 0.995 40 S HN 0.362 nan 8.310 nan 0.000 0.428 41 E N 0.588 120.848 120.200 0.099 0.000 2.160 41 E HA -0.207 4.143 4.350 0.000 0.000 0.195 41 E C 1.805 178.487 176.600 0.136 0.000 0.991 41 E CA 1.438 57.894 56.400 0.094 0.000 0.810 41 E CB -0.274 29.476 29.700 0.083 0.000 0.742 41 E HN 0.744 nan 8.360 nan 0.000 0.466 42 H N -0.993 118.121 119.070 0.073 0.000 2.502 42 H HA 0.139 4.695 4.556 0.000 0.000 0.283 42 H C 1.454 176.872 175.328 0.151 0.000 1.015 42 H CA 1.028 57.146 56.048 0.117 0.000 1.298 42 H CB 0.108 29.916 29.762 0.078 0.000 1.411 42 H HN 0.177 nan 8.280 nan 0.000 0.556 43 L N -0.069 121.196 121.223 0.071 0.000 2.558 43 L HA 0.064 4.404 4.340 0.000 0.000 0.225 43 L C 1.949 178.798 176.870 -0.035 0.000 1.128 43 L CA 0.296 55.134 54.840 -0.003 0.000 0.868 43 L CB -0.015 42.105 42.059 0.103 0.000 1.006 43 L HN 0.203 nan 8.230 nan 0.000 0.454 44 K N -0.208 120.182 120.400 -0.018 0.000 2.148 44 K HA -0.009 4.311 4.320 0.000 0.000 0.204 44 K C 0.648 177.193 176.600 -0.090 0.000 1.050 44 K CA 0.726 56.992 56.287 -0.035 0.000 0.942 44 K CB 0.129 32.622 32.500 -0.011 0.000 0.724 44 K HN 0.088 nan 8.250 nan 0.000 0.446 45 V N 0.271 120.103 119.914 -0.137 0.000 3.093 45 V HA 0.115 4.235 4.120 0.000 0.000 0.320 45 V C -0.180 175.725 176.094 -0.314 0.000 1.093 45 V CA -0.772 61.354 62.300 -0.290 0.000 1.016 45 V CB 1.156 32.719 31.823 -0.433 0.000 1.096 45 V HN 0.468 nan 8.190 nan 0.000 0.452 46 H N -0.472 118.476 119.070 -0.203 0.000 2.756 46 H HA -0.168 4.388 4.556 0.000 0.000 0.315 46 H C 1.074 176.273 175.328 -0.214 0.000 1.210 46 H CA 0.760 56.674 56.048 -0.225 0.000 1.150 46 H CB -1.443 28.107 29.762 -0.353 0.000 1.463 46 H HN 0.686 nan 8.280 nan 0.000 0.427 47 K N 0.626 120.951 120.400 -0.125 0.000 2.360 47 K HA -0.103 4.217 4.320 0.000 0.000 0.201 47 K C 1.708 178.171 176.600 -0.229 0.000 1.046 47 K CA 0.929 57.132 56.287 -0.140 0.000 0.945 47 K CB 0.064 32.495 32.500 -0.115 0.000 0.750 47 K HN 0.389 nan 8.250 nan 0.000 0.464 48 K N 1.173 121.449 120.400 -0.207 0.000 2.487 48 K HA -0.048 4.272 4.320 0.000 0.000 0.192 48 K C 0.188 176.615 176.600 -0.289 0.000 1.027 48 K CA 0.259 56.365 56.287 -0.302 0.000 1.054 48 K CB 0.232 32.647 32.500 -0.142 0.000 0.824 48 K HN 0.046 nan 8.250 nan 0.000 0.510 49 D N 0.939 121.247 120.400 -0.153 0.000 2.631 49 D HA -0.025 4.615 4.640 0.000 0.000 0.227 49 D C 0.767 177.144 176.300 0.129 0.000 1.146 49 D CA -0.074 53.932 54.000 0.010 0.000 1.009 49 D CB 0.123 40.963 40.800 0.067 0.000 1.057 49 D HN 0.153 nan 8.370 nan 0.000 0.509 50 H N 0.954 120.167 119.070 0.237 0.000 2.457 50 H HA -0.115 4.441 4.556 0.000 0.000 0.297 50 H C 1.075 176.526 175.328 0.204 0.000 1.092 50 H CA 1.090 57.251 56.048 0.188 0.000 1.309 50 H CB 0.220 30.048 29.762 0.111 0.000 1.382 50 H HN 0.546 nan 8.280 nan 0.000 0.535 51 H N 0.187 119.379 119.070 0.203 0.000 2.261 51 H HA -0.051 4.505 4.556 0.000 0.000 0.301 51 H C 2.476 177.878 175.328 0.122 0.000 1.067 51 H CA 1.587 57.717 56.048 0.137 0.000 1.297 51 H CB -0.495 29.321 29.762 0.090 0.000 1.377 51 H HN 0.146 nan 8.280 nan 0.000 0.492 52 S N 0.170 116.027 115.700 0.263 0.000 2.402 52 S HA -0.262 4.208 4.470 0.000 0.000 0.233 52 S C 1.966 176.674 174.600 0.179 0.000 1.030 52 S CA 1.362 59.667 58.200 0.176 0.000 1.003 52 S CB -0.502 62.802 63.200 0.172 0.000 0.813 52 S HN 0.611 nan 8.310 nan 0.000 0.477 53 H N 1.552 120.701 119.070 0.131 0.000 2.489 53 H HA -0.037 4.519 4.556 0.000 0.000 0.295 53 H C 2.383 177.753 175.328 0.070 0.000 1.082 53 H CA 1.330 57.442 56.048 0.106 0.000 1.295 53 H CB -0.029 29.811 29.762 0.130 0.000 1.380 53 H HN 0.348 nan 8.280 nan 0.000 0.548 54 R N 0.043 120.544 120.500 0.002 0.000 2.055 54 R HA -0.050 4.290 4.340 0.000 0.000 0.226 54 R C 2.685 178.934 176.300 -0.084 0.000 1.135 54 R CA 1.075 57.121 56.100 -0.090 0.000 0.959 54 R CB -0.526 29.759 30.300 -0.026 0.000 0.854 54 R HN 0.329 nan 8.270 nan 0.000 0.431 55 G N 1.560 110.349 108.800 -0.020 0.000 2.485 55 G HA2 -0.290 3.670 3.960 0.000 0.000 0.221 55 G HA3 -0.290 3.670 3.960 0.000 0.000 0.221 55 G C 1.305 176.186 174.900 -0.033 0.000 1.115 55 G CA 0.928 46.019 45.100 -0.015 0.000 0.751 55 G HN 0.339 nan 8.290 nan 0.000 0.567 56 L N -0.358 120.836 121.223 -0.049 0.000 2.023 56 L HA 0.136 4.476 4.340 0.000 0.000 0.205 56 L C 2.620 179.430 176.870 -0.100 0.000 1.073 56 L CA 1.322 56.127 54.840 -0.058 0.000 0.745 56 L CB -0.427 41.600 42.059 -0.054 0.000 0.900 56 L HN 0.123 nan 8.230 nan 0.000 0.435 57 L N -0.637 120.475 121.223 -0.185 0.000 2.012 57 L HA -0.255 4.085 4.340 0.000 0.000 0.210 57 L C 2.562 179.382 176.870 -0.083 0.000 1.073 57 L CA 2.177 56.926 54.840 -0.152 0.000 0.748 57 L CB -0.794 41.154 42.059 -0.185 0.000 0.891 57 L HN 0.297 nan 8.230 nan 0.000 0.431 58 M N -1.791 117.765 119.600 -0.075 0.000 2.088 58 M HA -0.330 4.150 4.480 0.000 0.000 0.256 58 M C 2.420 178.696 176.300 -0.039 0.000 1.071 58 M CA 2.023 57.294 55.300 -0.049 0.000 1.097 58 M CB -0.712 31.863 32.600 -0.041 0.000 1.315 58 M HN 0.297 nan 8.290 nan 0.000 0.406 59 M N -0.294 119.284 119.600 -0.037 0.000 2.080 59 M HA -0.182 4.298 4.480 0.000 0.000 0.260 59 M C 2.214 178.499 176.300 -0.025 0.000 1.068 59 M CA 1.406 56.690 55.300 -0.028 0.000 1.109 59 M CB -0.624 31.963 32.600 -0.022 0.000 1.342 59 M HN 0.120 nan 8.290 nan 0.000 0.405 60 V N 0.231 120.129 119.914 -0.027 0.000 2.343 60 V HA -0.203 3.917 4.120 0.000 0.000 0.247 60 V C 2.569 178.654 176.094 -0.015 0.000 1.051 60 V CA 2.129 64.418 62.300 -0.017 0.000 1.036 60 V CB -1.884 29.928 31.823 -0.018 0.000 0.654 60 V HN 0.640 nan 8.190 nan 0.000 0.451 61 G N -0.625 108.161 108.800 -0.023 0.000 2.480 61 G HA2 -0.388 3.572 3.960 0.000 0.000 0.216 61 G HA3 -0.388 3.572 3.960 0.000 0.000 0.216 61 G C 1.474 176.364 174.900 -0.016 0.000 1.200 61 G CA 1.238 46.327 45.100 -0.019 0.000 0.782 61 G HN 0.485 nan 8.290 nan 0.000 0.554 62 Q N 0.542 120.329 119.800 -0.021 0.000 2.082 62 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 62 Q C 2.478 178.468 176.000 -0.017 0.000 1.002 62 Q CA 2.487 58.276 55.803 -0.023 0.000 0.868 62 Q CB -0.539 28.183 28.738 -0.027 0.000 0.931 62 Q HN 0.558 nan 8.270 nan 0.000 0.414 63 R N -0.492 120.001 120.500 -0.012 0.000 2.122 63 R HA -0.203 4.137 4.340 0.000 0.000 0.236 63 R C 2.475 178.780 176.300 0.009 0.000 1.129 63 R CA 2.099 58.197 56.100 -0.003 0.000 0.925 63 R CB -0.359 29.941 30.300 -0.000 0.000 0.850 63 R HN 0.284 nan 8.270 nan 0.000 0.431 64 R N -0.165 120.341 120.500 0.010 0.000 2.117 64 R HA -0.179 4.161 4.340 0.000 0.000 0.243 64 R C 2.408 178.711 176.300 0.004 0.000 1.143 64 R CA 1.884 57.992 56.100 0.014 0.000 0.968 64 R CB -0.161 30.147 30.300 0.014 0.000 0.863 64 R HN 0.103 nan 8.270 nan 0.000 0.444 65 R N 0.277 120.776 120.500 -0.002 0.000 2.117 65 R HA -0.115 4.225 4.340 0.000 0.000 0.243 65 R C 2.028 178.335 176.300 0.012 0.000 1.143 65 R CA 1.428 57.526 56.100 -0.004 0.000 0.968 65 R CB -0.276 30.013 30.300 -0.018 0.000 0.863 65 R HN 0.262 nan 8.270 nan 0.000 0.444 66 L N -0.704 120.528 121.223 0.016 0.000 2.068 66 L HA -0.085 4.255 4.340 0.000 0.000 0.204 66 L C 2.194 179.106 176.870 0.070 0.000 1.076 66 L CA 0.862 55.733 54.840 0.052 0.000 0.753 66 L CB -0.497 41.582 42.059 0.033 0.000 0.910 66 L HN 0.195 nan 8.230 nan 0.000 0.439 67 L N -0.087 121.147 121.223 0.017 0.000 2.012 67 L HA -0.258 4.082 4.340 0.000 0.000 0.210 67 L C 2.833 179.573 176.870 -0.218 0.000 1.073 67 L CA 1.455 56.254 54.840 -0.069 0.000 0.748 67 L CB -0.662 41.404 42.059 0.013 0.000 0.891 67 L HN 0.323 nan 8.230 nan 0.000 0.431 68 R N -0.698 119.728 120.500 -0.123 0.000 2.170 68 R HA -0.269 4.071 4.340 0.000 0.000 0.242 68 R C 2.390 178.629 176.300 -0.103 0.000 1.145 68 R CA 1.854 57.873 56.100 -0.134 0.000 0.984 68 R CB -0.375 29.896 30.300 -0.047 0.000 0.869 68 R HN 0.335 nan 8.270 nan 0.000 0.455 69 Y N 0.523 120.738 120.300 -0.141 0.000 2.220 69 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 69 Y C 1.949 177.779 175.900 -0.118 0.000 1.129 69 Y CA 1.165 59.205 58.100 -0.101 0.000 1.161 69 Y CB -0.283 38.138 38.460 -0.066 0.000 0.997 69 Y HN -0.014 nan 8.280 nan 0.000 0.522 70 L N 0.662 121.746 121.223 -0.232 0.000 1.970 70 L HA -0.295 4.045 4.340 0.000 0.000 0.212 70 L C 2.481 179.134 176.870 -0.361 0.000 1.071 70 L CA 2.317 56.980 54.840 -0.295 0.000 0.751 70 L CB -1.321 40.658 42.059 -0.134 0.000 0.889 70 L HN 0.393 nan 8.230 nan 0.000 0.432 71 Q N -0.373 119.103 119.800 -0.539 0.000 2.248 71 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 71 Q C 2.179 178.039 176.000 -0.233 0.000 0.984 71 Q CA 1.744 57.287 55.803 -0.434 0.000 0.875 71 Q CB 0.130 28.558 28.738 -0.518 0.000 0.910 71 Q HN 0.369 nan 8.270 nan 0.000 0.433 72 R N -0.033 120.305 120.500 -0.269 0.000 2.052 72 R HA -0.099 4.241 4.340 0.000 0.000 0.224 72 R C 1.778 177.930 176.300 -0.246 0.000 1.165 72 R CA 1.125 57.091 56.100 -0.223 0.000 0.939 72 R CB -0.033 30.142 30.300 -0.209 0.000 0.834 72 R HN 0.095 nan 8.270 nan 0.000 0.435 73 E N 1.085 121.036 120.200 -0.414 0.000 2.148 73 E HA -0.110 4.240 4.350 0.000 0.000 0.259 73 E C -0.231 176.264 176.600 -0.175 0.000 0.874 73 E CA 0.830 57.039 56.400 -0.318 0.000 1.367 73 E CB -0.616 28.812 29.700 -0.452 0.000 0.891 73 E HN 0.333 nan 8.360 nan 0.000 0.598 74 D N 1.134 121.452 120.400 -0.136 0.000 2.313 74 D HA 0.075 4.715 4.640 0.000 0.000 0.239 74 D C -1.569 174.723 176.300 -0.014 0.000 1.142 74 D CA -1.682 52.286 54.000 -0.053 0.000 0.847 74 D CB 1.450 42.239 40.800 -0.019 0.000 1.082 74 D HN -0.034 nan 8.370 nan 0.000 0.480 75 P HA -0.167 nan 4.420 nan 0.000 0.215 75 P C 1.177 178.539 177.300 0.104 0.000 1.157 75 P CA 0.849 64.001 63.100 0.086 0.000 0.863 75 P CB 0.651 32.391 31.700 0.067 0.000 0.787 76 E N 0.628 120.859 120.200 0.053 0.000 2.149 76 E HA -0.253 4.097 4.350 0.000 0.000 0.215 76 E C 2.267 178.897 176.600 0.051 0.000 1.055 76 E CA 1.945 58.368 56.400 0.039 0.000 0.870 76 E CB -0.643 29.071 29.700 0.023 0.000 0.764 76 E HN 0.208 nan 8.360 nan 0.000 0.463 77 R N -1.393 119.146 120.500 0.065 0.000 2.073 77 R HA -0.177 4.163 4.340 0.000 0.000 0.234 77 R C 2.426 178.807 176.300 0.136 0.000 1.134 77 R CA 1.480 57.628 56.100 0.081 0.000 0.952 77 R CB -0.727 29.618 30.300 0.074 0.000 0.850 77 R HN 0.289 nan 8.270 nan 0.000 0.433 78 Y N 2.144 122.444 120.300 0.000 0.000 2.030 78 Y HA -0.280 4.270 4.550 0.000 0.000 0.274 78 Y C 2.230 178.138 175.900 0.012 0.000 1.153 78 Y CA 1.518 59.621 58.100 0.006 0.000 1.115 78 Y CB -0.511 37.943 38.460 -0.009 0.000 0.969 78 Y HN -0.104 nan 8.280 nan 0.000 0.488 79 R N 0.128 120.578 120.500 -0.082 0.000 2.136 79 R HA -0.289 4.051 4.340 0.000 0.000 0.242 79 R C 2.495 178.719 176.300 -0.126 0.000 1.131 79 R CA 1.952 57.935 56.100 -0.194 0.000 0.937 79 R CB -1.122 29.135 30.300 -0.072 0.000 0.863 79 R HN 0.489 nan 8.270 nan 0.000 0.435 80 A N 1.243 124.040 122.820 -0.039 0.000 1.883 80 A HA -0.153 4.167 4.320 0.000 0.000 0.217 80 A C 2.224 179.810 177.584 0.002 0.000 1.186 80 A CA 1.166 53.192 52.037 -0.017 0.000 0.624 80 A CB -0.629 18.373 19.000 0.004 0.000 0.822 80 A HN 0.292 nan 8.150 nan 0.000 0.444 81 L N -0.460 120.787 121.223 0.039 0.000 2.046 81 L HA -0.181 4.159 4.340 0.000 0.000 0.208 81 L C 2.478 179.383 176.870 0.059 0.000 1.077 81 L CA 1.506 56.404 54.840 0.095 0.000 0.747 81 L CB -0.359 41.788 42.059 0.147 0.000 0.896 81 L HN 0.452 nan 8.230 nan 0.000 0.432 82 I N -0.247 120.294 120.570 -0.048 0.000 2.113 82 I HA -0.373 3.797 4.170 0.000 0.000 0.238 82 I C 2.479 178.584 176.117 -0.021 0.000 1.070 82 I CA 1.585 62.847 61.300 -0.062 0.000 1.332 82 I CB -0.417 37.465 38.000 -0.196 0.000 1.044 82 I HN 0.357 nan 8.210 nan 0.000 0.402 83 E N 1.369 121.542 120.200 -0.045 0.000 2.086 83 E HA -0.348 4.002 4.350 0.000 0.000 0.205 83 E C 2.195 178.806 176.600 0.017 0.000 1.027 83 E CA 1.987 58.374 56.400 -0.021 0.000 0.830 83 E CB -0.083 29.598 29.700 -0.033 0.000 0.751 83 E HN 0.270 nan 8.360 nan 0.000 0.456 84 K N -0.288 120.139 120.400 0.044 0.000 2.211 84 K HA -0.122 4.198 4.320 0.000 0.000 0.204 84 K C 2.049 178.760 176.600 0.184 0.000 1.047 84 K CA 0.977 57.314 56.287 0.083 0.000 0.935 84 K CB 0.095 32.650 32.500 0.092 0.000 0.728 84 K HN 0.229 nan 8.250 nan 0.000 0.452 85 L N -1.550 119.772 121.223 0.166 0.000 2.362 85 L HA 0.168 4.508 4.340 0.000 0.000 0.204 85 L C 0.541 177.457 176.870 0.077 0.000 1.060 85 L CA 0.487 55.415 54.840 0.147 0.000 0.827 85 L CB 0.354 42.468 42.059 0.091 0.000 1.027 85 L HN 0.394 nan 8.230 nan 0.000 0.474 86 G N 0.979 109.807 108.800 0.046 0.000 2.884 86 G HA2 -0.171 3.789 3.960 0.000 0.000 0.261 86 G HA3 -0.171 3.789 3.960 0.000 0.000 0.261 86 G C -0.258 174.655 174.900 0.021 0.000 1.025 86 G CA 0.055 45.169 45.100 0.024 0.000 1.228 86 G HN 0.211 nan 8.290 nan 0.000 0.558 87 I N 0.174 120.750 120.570 0.011 0.000 4.305 87 I HA 0.411 4.581 4.170 0.000 0.000 0.258 87 I C 1.638 177.762 176.117 0.012 0.000 0.792 87 I CA -0.707 60.604 61.300 0.018 0.000 2.590 87 I CB 0.240 38.260 38.000 0.034 0.000 1.507 87 I HN 0.243 nan 8.210 nan 0.000 0.504 88 R N 2.426 122.933 120.500 0.012 0.000 3.782 88 R HA 0.263 4.603 4.340 0.000 0.000 0.291 88 R C -0.106 176.179 176.300 -0.024 0.000 1.539 88 R CA -0.174 55.934 56.100 0.012 0.000 1.345 88 R CB -0.375 29.954 30.300 0.049 0.000 1.408 88 R HN 0.528 nan 8.270 nan 0.000 0.654 89 G N 0.000 108.781 108.800 -0.032 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925