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 1t92_1_B DATA FIRST_RESID 26 DATA SEQUENCE GNKEKADRQK VVSDLVALEG ALDMYKLDNS RYPTTEQGLQ ALVSAPSAEP DATA SEQUENCE HARNYPEGGY IRRLPQDPWG SDYQLLSPGQ HGQVDIFSLG PDGVPESNDD DATA SEQUENCE IGNWTIGF 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 26 G C 0.000 174.921 174.900 0.035 0.000 0.946 26 G CA 0.000 45.120 45.100 0.034 0.000 0.502 27 N N -0.409 118.309 118.700 0.031 0.000 2.173 27 N HA -0.064 4.668 4.740 -0.012 0.000 0.184 27 N C 2.032 177.560 175.510 0.029 0.000 1.025 27 N CA 0.788 53.853 53.050 0.026 0.000 0.852 27 N CB 0.051 38.550 38.487 0.020 0.000 0.998 27 N HN 0.515 nan 8.380 nan 0.000 0.427 28 K N 1.518 121.939 120.400 0.035 0.000 2.057 28 K HA -0.135 4.178 4.320 -0.012 0.000 0.207 28 K C 1.759 178.395 176.600 0.060 0.000 1.049 28 K CA 0.982 57.292 56.287 0.038 0.000 0.931 28 K CB -0.064 32.464 32.500 0.046 0.000 0.714 28 K HN 0.244 nan 8.250 nan 0.000 0.440 29 E N 0.877 121.127 120.200 0.082 0.000 2.077 29 E HA -0.240 4.103 4.350 -0.012 0.000 0.193 29 E C 2.020 178.677 176.600 0.095 0.000 0.989 29 E CA 1.391 57.860 56.400 0.116 0.000 0.800 29 E CB 0.055 29.817 29.700 0.103 0.000 0.746 29 E HN 0.181 nan 8.360 nan 0.000 0.452 30 K N 0.278 120.715 120.400 0.062 0.000 2.032 30 K HA -0.167 4.146 4.320 -0.012 0.000 0.209 30 K C 1.998 178.622 176.600 0.040 0.000 1.048 30 K CA 1.475 57.791 56.287 0.049 0.000 0.927 30 K CB -0.242 32.278 32.500 0.034 0.000 0.712 30 K HN 0.131 nan 8.250 nan 0.000 0.441 31 A N 1.203 124.038 122.820 0.026 0.000 1.902 31 A HA -0.183 4.129 4.320 -0.012 0.000 0.217 31 A C 1.706 179.284 177.584 -0.011 0.000 1.181 31 A CA 2.006 54.045 52.037 0.004 0.000 0.623 31 A CB -0.625 18.370 19.000 -0.008 0.000 0.818 31 A HN 0.436 nan 8.150 nan 0.000 0.443 32 D N -0.842 119.554 120.400 -0.006 0.000 2.117 32 D HA -0.117 4.515 4.640 -0.012 0.000 0.198 32 D C 2.096 178.412 176.300 0.027 0.000 0.982 32 D CA 1.196 55.157 54.000 -0.065 0.000 0.828 32 D CB -0.281 40.513 40.800 -0.010 0.000 0.967 32 D HN 0.455 nan 8.370 nan 0.000 0.464 33 R N 0.442 121.003 120.500 0.101 0.000 2.081 33 R HA -0.098 4.234 4.340 -0.012 0.000 0.235 33 R C 2.276 178.621 176.300 0.075 0.000 1.131 33 R CA 1.242 57.414 56.100 0.120 0.000 0.960 33 R CB 0.047 30.411 30.300 0.106 0.000 0.856 33 R HN 0.208 nan 8.270 nan 0.000 0.436 34 Q N -0.115 119.711 119.800 0.044 0.000 2.084 34 Q HA -0.218 4.115 4.340 -0.012 0.000 0.202 34 Q C 2.013 178.023 176.000 0.018 0.000 0.978 34 Q CA 1.853 57.672 55.803 0.026 0.000 0.844 34 Q CB -0.077 28.670 28.738 0.015 0.000 0.898 34 Q HN 0.239 nan 8.270 nan 0.000 0.426 35 K N 0.457 120.861 120.400 0.006 0.000 2.026 35 K HA -0.145 4.167 4.320 -0.012 0.000 0.208 35 K C 1.982 178.610 176.600 0.046 0.000 1.048 35 K CA 1.221 57.510 56.287 0.003 0.000 0.929 35 K CB -0.040 32.435 32.500 -0.042 0.000 0.713 35 K HN 0.004 nan 8.250 nan 0.000 0.439 36 V N 0.896 120.863 119.914 0.087 0.000 2.287 36 V HA -0.260 3.853 4.120 -0.012 0.000 0.248 36 V C 2.355 178.484 176.094 0.058 0.000 1.053 36 V CA 1.791 64.198 62.300 0.178 0.000 1.027 36 V CB -0.239 31.747 31.823 0.272 0.000 0.646 36 V HN 0.214 nan 8.190 nan 0.000 0.447 37 V N -0.661 119.282 119.914 0.048 0.000 2.358 37 V HA -0.232 3.881 4.120 -0.012 0.000 0.246 37 V C 2.645 178.723 176.094 -0.026 0.000 1.047 37 V CA 2.252 64.561 62.300 0.015 0.000 1.035 37 V CB -0.620 31.221 31.823 0.030 0.000 0.658 37 V HN 0.616 nan 8.190 nan 0.000 0.452 38 S N -0.166 115.522 115.700 -0.020 0.000 2.359 38 S HA -0.249 4.213 4.470 -0.012 0.000 0.224 38 S C 1.782 176.337 174.600 -0.075 0.000 1.035 38 S CA 2.004 60.185 58.200 -0.031 0.000 1.018 38 S CB -0.449 62.743 63.200 -0.015 0.000 0.876 38 S HN 0.643 nan 8.310 nan 0.000 0.448 39 D N 1.152 121.480 120.400 -0.120 0.000 2.117 39 D HA -0.028 4.604 4.640 -0.012 0.000 0.197 39 D C 1.975 178.055 176.300 -0.368 0.000 0.987 39 D CA 0.949 54.804 54.000 -0.242 0.000 0.829 39 D CB -0.439 40.158 40.800 -0.338 0.000 0.961 39 D HN 0.392 nan 8.370 nan 0.000 0.460 40 L N 0.276 121.269 121.223 -0.383 0.000 2.141 40 L HA -0.114 4.218 4.340 -0.012 0.000 0.209 40 L C 2.417 179.197 176.870 -0.150 0.000 1.094 40 L CA 0.483 55.135 54.840 -0.313 0.000 0.763 40 L CB -0.149 41.790 42.059 -0.200 0.000 0.908 40 L HN -0.051 nan 8.230 nan 0.000 0.437 41 V N -0.245 119.613 119.914 -0.093 0.000 2.453 41 V HA -0.176 3.936 4.120 -0.012 0.000 0.247 41 V C 2.694 178.772 176.094 -0.026 0.000 1.048 41 V CA 1.491 63.772 62.300 -0.033 0.000 1.049 41 V CB -0.661 31.157 31.823 -0.008 0.000 0.672 41 V HN 0.439 nan 8.190 nan 0.000 0.457 42 A N 0.014 122.804 122.820 -0.050 0.000 1.902 42 A HA -0.151 4.162 4.320 -0.012 0.000 0.217 42 A C 2.218 179.785 177.584 -0.029 0.000 1.181 42 A CA 1.710 53.730 52.037 -0.028 0.000 0.623 42 A CB -0.513 18.466 19.000 -0.035 0.000 0.818 42 A HN 0.487 nan 8.150 nan 0.000 0.443 43 L N -0.822 120.353 121.223 -0.081 0.000 2.046 43 L HA -0.213 4.119 4.340 -0.012 0.000 0.208 43 L C 2.647 179.491 176.870 -0.043 0.000 1.077 43 L CA 1.810 56.606 54.840 -0.073 0.000 0.747 43 L CB -0.478 41.497 42.059 -0.139 0.000 0.896 43 L HN 0.614 nan 8.230 nan 0.000 0.432 44 E N 0.199 120.376 120.200 -0.039 0.000 2.070 44 E HA -0.236 4.106 4.350 -0.012 0.000 0.197 44 E C 2.143 178.781 176.600 0.064 0.000 1.004 44 E CA 1.451 57.856 56.400 0.008 0.000 0.805 44 E CB -0.224 29.497 29.700 0.035 0.000 0.744 44 E HN 0.477 nan 8.360 nan 0.000 0.451 45 G N 0.511 109.349 108.800 0.064 0.000 2.421 45 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.216 45 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.216 45 G C 1.671 176.612 174.900 0.068 0.000 1.171 45 G CA 1.052 46.201 45.100 0.082 0.000 0.775 45 G HN 0.440 nan 8.290 nan 0.000 0.543 46 A N 0.589 123.445 122.820 0.059 0.000 1.902 46 A HA 0.070 4.382 4.320 -0.012 0.000 0.217 46 A C 2.450 180.042 177.584 0.014 0.000 1.181 46 A CA 1.373 53.454 52.037 0.073 0.000 0.623 46 A CB -0.451 18.603 19.000 0.089 0.000 0.818 46 A HN 0.352 nan 8.150 nan 0.000 0.443 47 L N -0.467 120.771 121.223 0.025 0.000 2.083 47 L HA -0.205 4.128 4.340 -0.012 0.000 0.209 47 L C 2.013 179.012 176.870 0.214 0.000 1.083 47 L CA 1.450 56.337 54.840 0.077 0.000 0.752 47 L CB -0.589 41.473 42.059 0.005 0.000 0.899 47 L HN 0.290 nan 8.230 nan 0.000 0.433 48 D N -0.592 119.909 120.400 0.169 0.000 2.144 48 D HA -0.147 4.485 4.640 -0.012 0.000 0.200 48 D C 2.298 178.547 176.300 -0.084 0.000 0.978 48 D CA 1.065 55.090 54.000 0.042 0.000 0.833 48 D CB -0.033 40.759 40.800 -0.013 0.000 0.961 48 D HN 0.186 nan 8.370 nan 0.000 0.470 49 M N -0.562 119.007 119.600 -0.052 0.000 2.175 49 M HA -0.132 4.340 4.480 -0.012 0.000 0.264 49 M C 2.130 178.281 176.300 -0.248 0.000 1.063 49 M CA 0.892 56.158 55.300 -0.056 0.000 1.119 49 M CB -1.125 31.549 32.600 0.124 0.000 1.377 49 M HN 0.122 nan 8.290 nan 0.000 0.415 50 Y N 1.351 121.227 120.300 -0.707 0.000 2.128 50 Y HA -0.286 4.256 4.550 -0.013 0.000 0.284 50 Y C 2.633 178.312 175.900 -0.367 0.000 1.154 50 Y CA 2.194 59.764 58.100 -0.884 0.000 1.149 50 Y CB -0.128 37.915 38.460 -0.696 0.000 0.976 50 Y HN 0.190 nan 8.280 nan 0.000 0.505 51 K N 0.156 120.510 120.400 -0.076 0.000 2.148 51 K HA -0.147 4.165 4.320 -0.012 0.000 0.204 51 K C 1.928 178.384 176.600 -0.241 0.000 1.050 51 K CA 1.380 57.540 56.287 -0.213 0.000 0.942 51 K CB -0.267 31.890 32.500 -0.572 0.000 0.724 51 K HN 0.428 nan 8.250 nan 0.000 0.446 52 L N 0.900 121.992 121.223 -0.218 0.000 2.083 52 L HA -0.203 4.130 4.340 -0.012 0.000 0.209 52 L C 1.695 178.480 176.870 -0.141 0.000 1.083 52 L CA 1.153 55.888 54.840 -0.175 0.000 0.752 52 L CB -0.334 41.642 42.059 -0.139 0.000 0.899 52 L HN 0.231 nan 8.230 nan 0.000 0.433 53 D N -0.622 119.686 120.400 -0.152 0.000 2.234 53 D HA -0.073 4.559 4.640 -0.012 0.000 0.205 53 D C 1.549 177.752 176.300 -0.162 0.000 0.962 53 D CA 0.860 54.781 54.000 -0.132 0.000 0.855 53 D CB 0.065 40.812 40.800 -0.089 0.000 0.951 53 D HN 0.326 nan 8.370 nan 0.000 0.500 54 N N -0.566 118.004 118.700 -0.218 0.000 2.181 54 N HA -0.039 4.694 4.740 -0.012 0.000 0.207 54 N C 0.592 176.045 175.510 -0.094 0.000 1.182 54 N CA 0.796 53.744 53.050 -0.170 0.000 0.893 54 N CB 1.257 39.573 38.487 -0.284 0.000 1.032 54 N HN 0.024 nan 8.380 nan 0.000 0.513 55 S N 0.291 115.919 115.700 -0.121 0.000 2.929 55 S HA -0.270 4.193 4.470 -0.012 0.000 0.271 55 S C 0.199 174.725 174.600 -0.123 0.000 1.295 55 S CA 1.259 59.390 58.200 -0.116 0.000 1.277 55 S CB -1.676 61.479 63.200 -0.074 0.000 1.557 55 S HN 0.729 nan 8.310 nan 0.000 0.666 56 R N -0.859 119.586 120.500 -0.092 0.000 2.739 56 R HA 0.706 5.038 4.340 -0.012 0.000 0.271 56 R C -0.823 175.472 176.300 -0.008 0.000 1.010 56 R CA -1.185 54.866 56.100 -0.081 0.000 0.897 56 R CB 0.469 30.783 30.300 0.024 0.000 1.236 56 R HN 0.229 nan 8.270 nan 0.000 0.466 57 Y N 0.832 121.172 120.300 0.067 0.000 2.357 57 Y HA 0.209 4.751 4.550 -0.013 0.000 0.340 57 Y C -1.642 174.221 175.900 -0.061 0.000 1.260 57 Y CA -1.648 56.457 58.100 0.007 0.000 1.425 57 Y CB 0.495 38.932 38.460 -0.038 0.000 1.326 57 Y HN 0.372 nan 8.280 nan 0.000 0.580 58 P HA -0.017 nan 4.420 nan 0.000 0.267 58 P C -0.416 176.858 177.300 -0.044 0.000 1.200 58 P CA -0.156 62.812 63.100 -0.220 0.000 0.772 58 P CB 0.398 31.837 31.700 -0.436 0.000 0.855 59 T N -1.294 113.252 114.554 -0.012 0.000 2.788 59 T HA 0.114 4.456 4.350 -0.012 0.000 0.287 59 T C 1.314 176.003 174.700 -0.018 0.000 1.007 59 T CA -0.179 61.924 62.100 0.004 0.000 1.005 59 T CB -0.126 68.753 68.868 0.018 0.000 1.012 59 T HN 0.234 nan 8.240 nan 0.000 0.530 60 T N 0.052 114.602 114.554 -0.007 0.000 2.788 60 T HA -0.115 4.227 4.350 -0.012 0.000 0.268 60 T C 1.762 176.457 174.700 -0.007 0.000 1.044 60 T CA 1.735 63.830 62.100 -0.009 0.000 1.139 60 T CB -0.457 68.417 68.868 0.009 0.000 0.867 60 T HN 0.851 nan 8.240 nan 0.000 0.454 61 E N 0.890 121.090 120.200 0.001 0.000 2.058 61 E HA -0.237 4.106 4.350 -0.012 0.000 0.194 61 E C 2.197 178.798 176.600 0.001 0.000 0.997 61 E CA 1.330 57.733 56.400 0.004 0.000 0.801 61 E CB -0.060 29.646 29.700 0.009 0.000 0.746 61 E HN 0.576 nan 8.360 nan 0.000 0.450 62 Q N -0.187 119.612 119.800 -0.002 0.000 2.119 62 Q HA 0.044 4.376 4.340 -0.012 0.000 0.201 62 Q C 1.064 177.049 176.000 -0.025 0.000 0.972 62 Q CA 0.604 56.403 55.803 -0.006 0.000 0.847 62 Q CB -0.036 28.697 28.738 -0.008 0.000 0.903 62 Q HN 0.416 nan 8.270 nan 0.000 0.433 63 G N -0.013 108.762 108.800 -0.041 0.000 2.796 63 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.226 63 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.226 63 G C 0.206 175.068 174.900 -0.063 0.000 1.381 63 G CA -0.224 44.848 45.100 -0.046 0.000 0.867 63 G HN 0.245 nan 8.290 nan 0.000 0.552 64 L N -0.081 121.112 121.223 -0.050 0.000 2.353 64 L HA -0.098 4.234 4.340 -0.012 0.000 0.220 64 L C 2.994 179.864 176.870 -0.000 0.000 1.133 64 L CA 1.777 56.595 54.840 -0.038 0.000 0.798 64 L CB -0.406 41.642 42.059 -0.018 0.000 0.922 64 L HN 0.608 nan 8.230 nan 0.000 0.445 65 Q N 0.271 120.074 119.800 0.005 0.000 2.234 65 Q HA -0.169 4.164 4.340 -0.012 0.000 0.206 65 Q C 2.419 178.456 176.000 0.062 0.000 0.980 65 Q CA 1.611 57.432 55.803 0.031 0.000 0.869 65 Q CB -0.490 28.258 28.738 0.016 0.000 0.912 65 Q HN 0.512 nan 8.270 nan 0.000 0.436 66 A N 0.086 122.925 122.820 0.031 0.000 2.084 66 A HA -0.159 4.153 4.320 -0.012 0.000 0.221 66 A C 1.755 179.512 177.584 0.288 0.000 1.161 66 A CA 1.109 53.197 52.037 0.085 0.000 0.653 66 A CB -0.590 18.338 19.000 -0.119 0.000 0.802 66 A HN 0.397 nan 8.150 nan 0.000 0.457 67 L N -0.625 120.722 121.223 0.207 0.000 2.492 67 L HA -0.035 4.298 4.340 -0.012 0.000 0.223 67 L C 2.031 179.130 176.870 0.382 0.000 1.132 67 L CA 0.873 55.914 54.840 0.335 0.000 0.850 67 L CB -0.020 42.141 42.059 0.171 0.000 0.966 67 L HN 0.446 nan 8.230 nan 0.000 0.454 68 V N -6.956 113.135 119.914 0.295 0.000 3.572 68 V HA 0.280 4.393 4.120 -0.012 0.000 0.260 68 V C 0.672 176.911 176.094 0.241 0.000 1.324 68 V CA -0.140 62.302 62.300 0.238 0.000 1.068 68 V CB 0.845 32.746 31.823 0.131 0.000 0.837 68 V HN 0.133 nan 8.190 nan 0.000 0.450 69 S N 0.338 116.142 115.700 0.174 0.000 2.540 69 S HA 0.802 5.264 4.470 -0.012 0.000 0.275 69 S C -0.114 174.297 174.600 -0.315 0.000 1.123 69 S CA 0.029 58.207 58.200 -0.036 0.000 0.907 69 S CB 1.613 64.789 63.200 -0.040 0.000 1.081 69 S HN 1.205 nan 8.310 nan 0.000 0.476 70 A N 5.182 127.458 122.820 -0.906 0.000 2.546 70 A HA 0.462 4.774 4.320 -0.012 0.000 0.243 70 A C -2.231 175.191 177.584 -0.269 0.000 1.063 70 A CA -0.606 50.906 52.037 -0.874 0.000 0.757 70 A CB -0.570 17.913 19.000 -0.862 0.000 0.991 70 A HN 0.635 nan 8.150 nan 0.000 0.503 71 P HA 0.109 nan 4.420 nan 0.000 0.271 71 P C 0.706 178.028 177.300 0.037 0.000 1.216 71 P CA 0.088 63.206 63.100 0.029 0.000 0.776 71 P CB 1.221 32.994 31.700 0.122 0.000 0.881 72 S N 1.789 117.510 115.700 0.036 0.000 2.425 72 S HA 0.108 4.571 4.470 -0.012 0.000 0.225 72 S C 1.083 175.821 174.600 0.229 0.000 1.024 72 S CA 0.075 58.313 58.200 0.063 0.000 0.951 72 S CB -0.526 62.689 63.200 0.025 0.000 0.796 72 S HN 0.653 nan 8.310 nan 0.000 0.498 73 A N 2.514 125.426 122.820 0.154 0.000 2.425 73 A HA 0.394 4.707 4.320 -0.012 0.000 0.249 73 A C 0.435 178.077 177.584 0.096 0.000 1.084 73 A CA -0.468 51.635 52.037 0.109 0.000 0.781 73 A CB 0.154 19.187 19.000 0.056 0.000 1.019 73 A HN 0.392 nan 8.150 nan 0.000 0.490 74 E N 1.978 122.135 120.200 -0.072 0.000 2.404 74 E HA 0.210 4.553 4.350 -0.012 0.000 0.261 74 E C -2.184 174.390 176.600 -0.044 0.000 1.074 74 E CA -1.182 55.097 56.400 -0.201 0.000 0.917 74 E CB 0.051 29.588 29.700 -0.272 0.000 0.965 74 E HN 0.461 nan 8.360 nan 0.000 0.433 75 P HA 0.154 nan 4.420 nan 0.000 0.281 75 P C -0.655 176.691 177.300 0.076 0.000 1.252 75 P CA 0.032 63.114 63.100 -0.030 0.000 0.778 75 P CB 0.327 32.040 31.700 0.022 0.000 0.895 76 H N 0.672 119.778 119.070 0.061 0.000 2.790 76 H HA 0.296 4.845 4.556 -0.012 0.000 0.358 76 H C 0.868 176.246 175.328 0.084 0.000 1.103 76 H CA -0.707 55.381 56.048 0.066 0.000 1.426 76 H CB 0.708 30.491 29.762 0.035 0.000 1.424 76 H HN 0.532 nan 8.280 nan 0.000 0.599 77 A N 2.976 125.945 122.820 0.247 0.000 2.366 77 A HA 0.289 4.601 4.320 -0.012 0.000 0.249 77 A C 0.184 177.834 177.584 0.111 0.000 1.084 77 A CA -0.577 51.556 52.037 0.161 0.000 0.794 77 A CB 0.310 19.470 19.000 0.268 0.000 1.034 77 A HN 0.890 nan 8.150 nan 0.000 0.491 78 R N 1.039 121.569 120.500 0.050 0.000 2.637 78 R HA 0.504 4.836 4.340 -0.012 0.000 0.291 78 R C -0.835 175.488 176.300 0.038 0.000 0.963 78 R CA -0.765 55.360 56.100 0.041 0.000 0.901 78 R CB 0.669 30.977 30.300 0.013 0.000 1.160 78 R HN 0.620 nan 8.270 nan 0.000 0.457 79 N N 0.807 119.532 118.700 0.043 0.000 2.727 79 N HA -0.263 4.470 4.740 -0.012 0.000 0.249 79 N C -1.198 174.328 175.510 0.028 0.000 1.048 79 N CA 0.851 53.914 53.050 0.022 0.000 0.714 79 N CB -1.450 37.029 38.487 -0.014 0.000 0.959 79 N HN 0.668 nan 8.380 nan 0.000 0.544 80 Y N 2.003 122.279 120.300 -0.040 0.000 2.632 80 Y HA 0.137 4.679 4.550 -0.013 0.000 0.329 80 Y C -1.343 174.488 175.900 -0.115 0.000 1.174 80 Y CA -1.059 57.014 58.100 -0.045 0.000 1.469 80 Y CB 0.553 39.015 38.460 0.004 0.000 1.242 80 Y HN 0.150 nan 8.280 nan 0.000 0.540 81 P HA 0.038 nan 4.420 nan 0.000 0.275 81 P C -1.092 176.049 177.300 -0.265 0.000 1.227 81 P CA -0.419 62.417 63.100 -0.440 0.000 0.781 81 P CB 0.886 32.180 31.700 -0.677 0.000 0.906 82 E N 1.452 121.581 120.200 -0.120 0.000 2.480 82 E HA 0.233 4.576 4.350 -0.012 0.000 0.258 82 E C 1.287 177.848 176.600 -0.065 0.000 0.984 82 E CA 1.274 57.650 56.400 -0.041 0.000 0.930 82 E CB -0.775 28.904 29.700 -0.035 0.000 0.936 82 E HN 0.780 nan 8.360 nan 0.000 0.466 83 G N 2.662 111.465 108.800 0.005 0.000 2.225 83 G HA2 -0.210 3.742 3.960 -0.012 0.000 0.254 83 G HA3 -0.210 3.742 3.960 -0.012 0.000 0.254 83 G C 0.875 175.777 174.900 0.003 0.000 0.988 83 G CA 0.180 45.282 45.100 0.003 0.000 0.625 83 G HN 1.690 nan 8.290 nan 0.000 0.527 84 G N -1.092 107.651 108.800 -0.095 0.000 2.542 84 G HA2 -0.072 3.881 3.960 -0.012 0.000 0.235 84 G HA3 -0.072 3.881 3.960 -0.012 0.000 0.235 84 G C 0.229 174.872 174.900 -0.428 0.000 1.286 84 G CA 0.498 45.466 45.100 -0.220 0.000 0.904 84 G HN 1.078 nan 8.290 nan 0.000 0.577 85 Y N -0.309 119.969 120.300 -0.037 0.000 2.445 85 Y HA 0.663 5.206 4.550 -0.011 0.000 0.247 85 Y C 1.214 177.120 175.900 0.011 0.000 1.129 85 Y CA 0.438 58.523 58.100 -0.024 0.000 1.251 85 Y CB 0.814 39.292 38.460 0.031 0.000 1.176 85 Y HN 0.580 nan 8.280 nan 0.000 0.522 86 I N -0.955 119.705 120.570 0.150 0.000 2.752 86 I HA 0.232 4.394 4.170 -0.012 0.000 0.295 86 I C 0.531 176.688 176.117 0.067 0.000 1.219 86 I CA -0.747 60.611 61.300 0.098 0.000 1.030 86 I CB 1.738 39.798 38.000 0.101 0.000 1.259 86 I HN -0.123 nan 8.210 nan 0.000 0.423 87 R N 3.641 124.168 120.500 0.044 0.000 2.081 87 R HA -0.015 4.317 4.340 -0.012 0.000 0.235 87 R C 0.074 176.397 176.300 0.039 0.000 1.131 87 R CA 1.297 57.417 56.100 0.033 0.000 0.960 87 R CB 0.159 30.473 30.300 0.022 0.000 0.856 87 R HN 0.579 nan 8.270 nan 0.000 0.436 88 R N -0.834 119.692 120.500 0.042 0.000 2.710 88 R HA 0.316 4.648 4.340 -0.012 0.000 0.270 88 R C -1.453 174.878 176.300 0.051 0.000 1.021 88 R CA -0.812 55.314 56.100 0.043 0.000 0.889 88 R CB 0.881 31.200 30.300 0.033 0.000 1.243 88 R HN -0.113 nan 8.270 nan 0.000 0.464 89 L N 2.804 124.060 121.223 0.055 0.000 2.265 89 L HA 0.462 4.794 4.340 -0.012 0.000 0.288 89 L C -1.744 175.176 176.870 0.084 0.000 1.058 89 L CA -1.984 52.897 54.840 0.069 0.000 0.809 89 L CB 1.204 43.303 42.059 0.065 0.000 1.179 89 L HN 0.533 nan 8.230 nan 0.000 0.429 90 P HA 0.181 nan 4.420 nan 0.000 0.274 90 P C -1.137 176.294 177.300 0.218 0.000 1.237 90 P CA -0.494 62.701 63.100 0.158 0.000 0.793 90 P CB 1.092 32.901 31.700 0.181 0.000 0.977 91 Q N 0.227 120.081 119.800 0.091 0.000 2.297 91 Q HA 0.273 4.605 4.340 -0.012 0.000 0.269 91 Q C -0.171 175.689 176.000 -0.233 0.000 1.051 91 Q CA -0.807 54.929 55.803 -0.112 0.000 0.869 91 Q CB 1.348 30.021 28.738 -0.109 0.000 1.346 91 Q HN 0.544 nan 8.270 nan 0.000 0.457 92 D N -0.067 119.968 120.400 -0.608 0.000 2.377 92 D HA 0.069 4.702 4.640 -0.012 0.000 0.245 92 D C -2.028 174.048 176.300 -0.372 0.000 1.196 92 D CA -1.686 52.030 54.000 -0.473 0.000 0.962 92 D CB 0.201 40.706 40.800 -0.491 0.000 1.127 92 D HN 0.119 nan 8.370 nan 0.000 0.471 93 P HA -0.035 nan 4.420 nan 0.000 0.225 93 P C 0.244 176.980 177.300 -0.941 0.000 1.148 93 P CA 0.952 63.498 63.100 -0.923 0.000 0.779 93 P CB 0.040 30.861 31.700 -1.465 0.000 0.780 94 W N -1.745 119.521 121.300 -0.057 0.000 2.991 94 W HA 0.457 5.110 4.660 -0.012 0.000 0.391 94 W C 0.891 177.371 176.519 -0.064 0.000 1.054 94 W CA 0.318 57.634 57.345 -0.048 0.000 1.856 94 W CB -0.448 28.989 29.460 -0.038 0.000 1.132 94 W HN 0.095 nan 8.180 nan 0.000 0.601 95 G N 1.245 110.041 108.800 -0.007 0.000 2.143 95 G HA2 -0.254 3.698 3.960 -0.012 0.000 0.249 95 G HA3 -0.254 3.698 3.960 -0.012 0.000 0.249 95 G C 0.161 175.040 174.900 -0.035 0.000 0.981 95 G CA 0.316 45.399 45.100 -0.028 0.000 0.665 95 G HN 0.094 nan 8.290 nan 0.000 0.528 96 S N 0.790 116.462 115.700 -0.046 0.000 2.541 96 S HA 0.526 4.989 4.470 -0.012 0.000 0.283 96 S C -0.029 174.443 174.600 -0.214 0.000 1.196 96 S CA -0.737 57.413 58.200 -0.083 0.000 1.062 96 S CB 1.404 64.581 63.200 -0.039 0.000 1.009 96 S HN 0.298 nan 8.310 nan 0.000 0.502 97 D N 1.281 121.580 120.400 -0.167 0.000 2.423 97 D HA 0.107 4.740 4.640 -0.012 0.000 0.238 97 D C -0.128 176.004 176.300 -0.279 0.000 1.142 97 D CA 0.523 54.409 54.000 -0.189 0.000 0.884 97 D CB 0.242 40.986 40.800 -0.093 0.000 1.199 97 D HN 0.415 nan 8.370 nan 0.000 0.438 98 Y N 0.659 120.899 120.300 -0.099 0.000 2.426 98 Y HA 0.127 4.669 4.550 -0.013 0.000 0.344 98 Y C 1.198 176.925 175.900 -0.288 0.000 1.256 98 Y CA 0.026 58.019 58.100 -0.178 0.000 1.451 98 Y CB 0.586 38.975 38.460 -0.118 0.000 1.342 98 Y HN 0.051 nan 8.280 nan 0.000 0.600 99 Q N 1.822 121.401 119.800 -0.367 0.000 2.394 99 Q HA 0.479 4.812 4.340 -0.012 0.000 0.273 99 Q C -1.668 174.092 176.000 -0.400 0.000 1.089 99 Q CA -1.111 54.375 55.803 -0.528 0.000 0.812 99 Q CB 2.953 31.089 28.738 -1.003 0.000 1.353 99 Q HN 0.587 nan 8.270 nan 0.000 0.438 100 L N 2.001 123.116 121.223 -0.180 0.000 2.333 100 L HA 0.506 4.839 4.340 -0.012 0.000 0.280 100 L C -1.575 175.306 176.870 0.017 0.000 1.004 100 L CA -0.320 54.476 54.840 -0.073 0.000 0.820 100 L CB 1.161 43.168 42.059 -0.087 0.000 1.247 100 L HN 0.537 nan 8.230 nan 0.000 0.416 101 L N 4.910 126.179 121.223 0.077 0.000 2.277 101 L HA 0.675 5.007 4.340 -0.012 0.000 0.284 101 L C -0.212 176.670 176.870 0.020 0.000 1.028 101 L CA -0.258 54.633 54.840 0.084 0.000 0.835 101 L CB 1.294 43.434 42.059 0.134 0.000 1.215 101 L HN 0.730 nan 8.230 nan 0.000 0.425 102 S N 3.759 119.466 115.700 0.011 0.000 2.562 102 S HA 0.482 4.945 4.470 -0.012 0.000 0.274 102 S C -2.293 172.324 174.600 0.028 0.000 1.160 102 S CA -0.835 57.372 58.200 0.011 0.000 0.933 102 S CB 1.990 65.180 63.200 -0.017 0.000 1.100 102 S HN 0.348 nan 8.310 nan 0.000 0.468 103 P HA 0.233 nan 4.420 nan 0.000 0.237 103 P C 0.864 178.191 177.300 0.046 0.000 1.178 103 P CA 1.183 64.322 63.100 0.064 0.000 0.766 103 P CB -0.571 31.169 31.700 0.067 0.000 0.876 104 G N 0.001 108.814 108.800 0.022 0.000 2.781 104 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.683 104 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.683 104 G C -0.961 173.920 174.900 -0.032 0.000 1.390 104 G CA -0.811 44.293 45.100 0.006 0.000 0.850 104 G HN 0.358 nan 8.290 nan 0.000 0.557 105 Q N 0.581 120.330 119.800 -0.085 0.000 2.311 105 Q HA 0.318 4.650 4.340 -0.012 0.000 0.272 105 Q C 0.869 176.743 176.000 -0.211 0.000 1.012 105 Q CA 0.267 55.917 55.803 -0.255 0.000 0.891 105 Q CB 0.080 28.624 28.738 -0.323 0.000 1.201 105 Q HN 0.849 nan 8.270 nan 0.000 0.391 106 H N 1.649 120.734 119.070 0.024 0.000 2.899 106 H HA -0.205 4.349 4.556 -0.002 0.000 0.282 106 H C 0.838 176.189 175.328 0.038 0.000 1.198 106 H CA 0.934 56.998 56.048 0.027 0.000 1.140 106 H CB -1.956 27.820 29.762 0.023 0.000 1.317 106 H HN 1.077 nan 8.280 nan 0.000 0.375 107 G N 0.277 109.136 108.800 0.098 0.000 2.168 107 G HA2 -0.353 3.599 3.960 -0.012 0.000 0.257 107 G HA3 -0.353 3.599 3.960 -0.012 0.000 0.257 107 G C 0.140 175.107 174.900 0.112 0.000 0.997 107 G CA 0.721 45.880 45.100 0.098 0.000 0.708 107 G HN 0.616 nan 8.290 nan 0.000 0.520 108 Q N -0.157 119.706 119.800 0.105 0.000 2.322 108 Q HA 0.496 4.829 4.340 -0.012 0.000 0.256 108 Q C -0.037 176.001 176.000 0.063 0.000 0.960 108 Q CA -0.550 55.311 55.803 0.097 0.000 0.934 108 Q CB 2.219 31.019 28.738 0.102 0.000 1.200 108 Q HN 0.170 nan 8.270 nan 0.000 0.435 109 V N 3.988 123.931 119.914 0.048 0.000 2.406 109 V HA 0.213 4.326 4.120 -0.012 0.000 0.272 109 V C -0.243 175.830 176.094 -0.035 0.000 1.043 109 V CA -0.354 61.928 62.300 -0.031 0.000 0.915 109 V CB 1.247 32.964 31.823 -0.178 0.000 0.988 109 V HN 0.693 nan 8.190 nan 0.000 0.466 110 D N 4.502 124.904 120.400 0.004 0.000 2.433 110 D HA 0.666 5.299 4.640 -0.012 0.000 0.236 110 D C -0.536 175.817 176.300 0.089 0.000 1.026 110 D CA -0.241 53.795 54.000 0.060 0.000 0.884 110 D CB 2.702 43.568 40.800 0.110 0.000 1.384 110 D HN 0.335 nan 8.370 nan 0.000 0.477 111 I N 0.998 121.627 120.570 0.099 0.000 2.498 111 I HA 0.542 4.705 4.170 -0.012 0.000 0.290 111 I C -0.688 175.557 176.117 0.214 0.000 1.032 111 I CA -1.078 60.267 61.300 0.074 0.000 1.073 111 I CB 1.143 39.117 38.000 -0.042 0.000 1.251 111 I HN 0.251 nan 8.210 nan 0.000 0.426 112 F N 2.510 122.509 119.950 0.082 0.000 2.626 112 F HA 0.771 5.292 4.527 -0.010 0.000 0.311 112 F C -0.546 175.409 175.800 0.258 0.000 1.088 112 F CA -1.048 57.030 58.000 0.131 0.000 0.949 112 F CB 1.664 40.711 39.000 0.078 0.000 1.322 112 F HN 0.351 nan 8.300 nan 0.000 0.461 113 S N 1.485 117.468 115.700 0.472 0.000 2.489 113 S HA 0.477 4.940 4.470 -0.012 0.000 0.291 113 S C 0.523 175.368 174.600 0.408 0.000 1.151 113 S CA -0.760 57.660 58.200 0.366 0.000 1.082 113 S CB 1.005 64.472 63.200 0.445 0.000 1.019 113 S HN 0.801 nan 8.310 nan 0.000 0.492 114 L N 4.340 125.728 121.223 0.275 0.000 2.362 114 L HA 0.236 4.569 4.340 -0.012 0.000 0.219 114 L C 1.544 178.446 176.870 0.053 0.000 1.134 114 L CA 0.696 55.670 54.840 0.223 0.000 0.807 114 L CB -1.308 40.837 42.059 0.145 0.000 0.927 114 L HN 1.036 nan 8.230 nan 0.000 0.447 115 G N 0.026 108.830 108.800 0.008 0.000 2.860 115 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.553 115 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.553 115 G C -2.002 172.497 174.900 -0.668 0.000 1.439 115 G CA -0.277 44.588 45.100 -0.391 0.000 0.879 115 G HN 0.065 nan 8.290 nan 0.000 0.545 116 P HA 0.069 nan 4.420 nan 0.000 0.225 116 P C 0.707 177.743 177.300 -0.441 0.000 1.156 116 P CA 2.012 64.499 63.100 -1.021 0.000 0.787 116 P CB 0.109 31.026 31.700 -1.304 0.000 0.802 117 D N -2.604 117.577 120.400 -0.364 0.000 2.503 117 D HA 0.186 4.819 4.640 -0.012 0.000 0.218 117 D C 1.172 177.388 176.300 -0.140 0.000 1.183 117 D CA -0.069 53.806 54.000 -0.207 0.000 0.827 117 D CB -0.584 40.104 40.800 -0.187 0.000 1.034 117 D HN 0.146 nan 8.370 nan 0.000 0.510 118 G N 0.110 108.831 108.800 -0.132 0.000 2.160 118 G HA2 -0.216 3.736 3.960 -0.012 0.000 0.244 118 G HA3 -0.216 3.736 3.960 -0.012 0.000 0.244 118 G C -0.078 174.784 174.900 -0.063 0.000 1.022 118 G CA 0.246 45.305 45.100 -0.068 0.000 0.741 118 G HN 0.397 nan 8.290 nan 0.000 0.508 119 V N 1.390 121.254 119.914 -0.082 0.000 2.275 119 V HA 0.363 4.475 4.120 -0.012 0.000 0.272 119 V C -1.612 174.458 176.094 -0.041 0.000 1.028 119 V CA -1.633 60.627 62.300 -0.065 0.000 0.810 119 V CB 1.387 33.168 31.823 -0.070 0.000 1.043 119 V HN 0.149 nan 8.190 nan 0.000 0.453 120 P HA 0.175 nan 4.420 nan 0.000 0.268 120 P C -0.434 176.897 177.300 0.051 0.000 1.205 120 P CA -0.038 63.082 63.100 0.033 0.000 0.771 120 P CB 0.683 32.309 31.700 -0.124 0.000 0.858 121 E N 1.768 122.057 120.200 0.148 0.000 2.092 121 E HA 0.447 4.789 4.350 -0.012 0.000 0.271 121 E C -1.101 175.619 176.600 0.200 0.000 0.919 121 E CA -0.428 56.060 56.400 0.147 0.000 0.760 121 E CB 0.496 30.304 29.700 0.181 0.000 1.106 121 E HN 0.149 nan 8.360 nan 0.000 0.408 122 S N 4.302 120.081 115.700 0.131 0.000 2.532 122 S HA 0.402 4.865 4.470 -0.012 0.000 0.299 122 S C -1.203 173.456 174.600 0.100 0.000 1.105 122 S CA -0.974 57.318 58.200 0.153 0.000 1.018 122 S CB 0.612 63.845 63.200 0.055 0.000 1.021 122 S HN 0.567 nan 8.310 nan 0.000 0.483 123 N N 4.027 122.791 118.700 0.105 0.000 2.437 123 N HA 0.274 5.007 4.740 -0.012 0.000 0.243 123 N C -1.353 174.190 175.510 0.055 0.000 1.041 123 N CA -0.174 52.912 53.050 0.060 0.000 0.940 123 N CB 0.542 39.051 38.487 0.036 0.000 1.133 123 N HN 0.531 nan 8.380 nan 0.000 0.506 124 D N 1.565 121.991 120.400 0.044 0.000 2.163 124 D HA 0.159 4.792 4.640 -0.012 0.000 0.248 124 D C -0.231 176.097 176.300 0.046 0.000 1.035 124 D CA 0.046 54.071 54.000 0.042 0.000 0.872 124 D CB 1.021 41.841 40.800 0.032 0.000 1.183 124 D HN 0.554 nan 8.370 nan 0.000 0.445 125 D N 1.014 121.445 120.400 0.051 0.000 2.705 125 D HA -0.193 4.439 4.640 -0.012 0.000 0.240 125 D C 1.259 177.624 176.300 0.109 0.000 1.137 125 D CA 0.348 54.394 54.000 0.077 0.000 0.677 125 D CB -1.127 39.717 40.800 0.073 0.000 1.049 125 D HN 0.579 nan 8.370 nan 0.000 0.427 126 I N -3.185 117.437 120.570 0.087 0.000 2.567 126 I HA 0.049 4.212 4.170 -0.012 0.000 0.257 126 I C 2.023 178.359 176.117 0.365 0.000 1.184 126 I CA 1.326 62.720 61.300 0.157 0.000 1.451 126 I CB -0.244 37.776 38.000 0.033 0.000 1.089 126 I HN 0.202 nan 8.210 nan 0.000 0.441 127 G N 1.316 110.333 108.800 0.362 0.000 2.920 127 G HA2 -0.131 3.822 3.960 -0.012 0.000 0.208 127 G HA3 -0.131 3.822 3.960 -0.012 0.000 0.208 127 G C 0.510 175.682 174.900 0.452 0.000 1.159 127 G CA -0.180 45.214 45.100 0.489 0.000 0.784 127 G HN 0.375 nan 8.290 nan 0.000 0.535 128 N N 0.817 119.740 118.700 0.371 0.000 2.498 128 N HA 0.111 4.843 4.740 -0.012 0.000 0.277 128 N C -1.350 174.324 175.510 0.273 0.000 1.208 128 N CA -0.414 52.788 53.050 0.254 0.000 1.029 128 N CB -0.138 38.422 38.487 0.121 0.000 1.403 128 N HN 0.167 nan 8.380 nan 0.000 0.500 129 W N 0.669 122.011 121.300 0.069 0.000 2.864 129 W HA 0.459 5.111 4.660 -0.013 0.000 0.343 129 W C -0.084 176.467 176.519 0.053 0.000 1.109 129 W CA -0.556 56.825 57.345 0.060 0.000 1.192 129 W CB 1.180 30.669 29.460 0.050 0.000 1.426 129 W HN 0.195 nan 8.180 nan 0.000 0.529 130 T N -0.096 114.623 114.554 0.275 0.000 2.906 130 T HA 0.730 5.073 4.350 -0.012 0.000 0.295 130 T C -1.101 173.691 174.700 0.153 0.000 1.061 130 T CA -0.842 61.369 62.100 0.186 0.000 1.000 130 T CB 1.620 70.584 68.868 0.160 0.000 1.103 130 T HN 0.192 nan 8.240 nan 0.000 0.486 131 I N 1.914 122.543 120.570 0.098 0.000 2.355 131 I HA 0.652 4.814 4.170 -0.012 0.000 0.288 131 I C 1.026 177.152 176.117 0.015 0.000 0.999 131 I CA 0.317 61.641 61.300 0.040 0.000 1.163 131 I CB 0.248 38.267 38.000 0.031 0.000 1.316 131 I HN 1.330 nan 8.210 nan 0.000 0.454 132 G N 5.405 114.168 108.800 -0.062 0.000 2.690 132 G HA2 -0.119 3.833 3.960 -0.012 0.000 0.686 132 G HA3 -0.119 3.833 3.960 -0.012 0.000 0.686 132 G C -1.112 173.837 174.900 0.082 0.000 1.277 132 G CA -0.866 44.199 45.100 -0.058 0.000 0.799 132 G HN 0.261 nan 8.290 nan 0.000 0.613 133 F N 0.000 119.960 119.950 0.016 0.000 2.286 133 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 133 F CA 0.000 58.006 58.000 0.011 0.000 1.383 133 F CB 0.000 39.004 39.000 0.006 0.000 1.145 133 F HN 0.000 nan 8.300 nan 0.000 0.574