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 3a2e_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANTAFVSSAc NTQKIPSGSP FNRNLRAMLA DLRQNTAFSG YDYKTSRAGS DATA SEQUENCE GGAPTAYGRA TcKQSISQSD cTAcLSNLVN RIFSIcNNAI GARVQLVDcF DATA SEQUENCE IQYEQRSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 N N 1.626 120.334 118.700 0.013 0.000 2.602 2 N HA 0.273 5.014 4.740 0.001 0.000 0.238 2 N C 0.389 175.914 175.510 0.024 0.000 1.084 2 N CA 0.749 53.810 53.050 0.019 0.000 0.952 2 N CB 0.458 38.955 38.487 0.017 0.000 1.244 2 N HN 0.792 nan 8.380 nan 0.000 0.512 3 T N 0.121 114.694 114.554 0.032 0.000 3.258 3 T HA 0.446 4.797 4.350 0.001 0.000 0.259 3 T C 0.508 175.249 174.700 0.068 0.000 0.963 3 T CA -0.719 61.407 62.100 0.044 0.000 0.919 3 T CB -0.108 68.784 68.868 0.041 0.000 1.110 3 T HN 0.354 nan 8.240 nan 0.000 0.550 4 A N 1.571 124.429 122.820 0.063 0.000 2.401 4 A HA 0.561 4.881 4.320 0.001 0.000 0.259 4 A C -0.191 177.464 177.584 0.118 0.000 1.103 4 A CA -0.710 51.381 52.037 0.089 0.000 0.789 4 A CB -0.170 18.866 19.000 0.061 0.000 1.035 4 A HN 0.683 nan 8.150 nan 0.000 0.491 5 F N 3.620 123.579 119.950 0.015 0.000 2.504 5 F HA 0.345 4.872 4.527 0.001 0.000 0.369 5 F C 0.692 176.502 175.800 0.017 0.000 1.082 5 F CA 0.270 58.280 58.000 0.016 0.000 1.216 5 F CB 0.852 39.860 39.000 0.013 0.000 1.108 5 F HN 0.232 nan 8.300 nan 0.000 0.554 6 V N 3.384 122.858 119.914 -0.733 0.000 3.151 6 V HA 0.181 4.301 4.120 0.001 0.000 0.241 6 V C 0.310 175.956 176.094 -0.747 0.000 1.173 6 V CA 0.932 62.909 62.300 -0.538 0.000 1.154 6 V CB -0.054 31.615 31.823 -0.257 0.000 0.898 6 V HN 0.849 nan 8.190 nan 0.000 0.473 7 S N -0.176 114.889 115.700 -1.059 0.000 2.636 7 S HA 0.735 5.205 4.470 0.001 0.000 0.268 7 S C -0.895 173.499 174.600 -0.342 0.000 1.159 7 S CA 0.108 57.957 58.200 -0.585 0.000 0.815 7 S CB 2.168 65.230 63.200 -0.231 0.000 1.130 7 S HN 1.059 nan 8.310 nan 0.000 0.471 8 S N -0.411 115.300 115.700 0.018 0.000 2.583 8 S HA 0.721 5.192 4.470 0.001 0.000 0.294 8 S C -0.977 173.666 174.600 0.072 0.000 1.121 8 S CA -0.437 57.843 58.200 0.133 0.000 0.910 8 S CB 0.670 64.089 63.200 0.366 0.000 1.102 8 S HN 2.116 nan 8.310 nan 0.000 0.451 9 A N 1.816 124.647 122.820 0.017 0.000 2.319 9 A HA 0.753 5.073 4.320 0.001 0.000 0.310 9 A C -0.287 177.266 177.584 -0.053 0.000 1.152 9 A CA -0.706 51.322 52.037 -0.014 0.000 0.783 9 A CB 0.428 19.410 19.000 -0.030 0.000 1.184 9 A HN 1.153 nan 8.150 nan 0.000 0.474 10 c N 2.232 120.806 118.600 -0.042 0.000 2.382 10 c HA 0.462 5.032 4.570 0.001 0.000 0.327 10 c C 0.631 174.683 174.090 -0.064 0.000 1.250 10 c CA -1.037 55.253 56.329 -0.066 0.000 1.707 10 c CB 0.960 43.451 42.510 -0.031 0.000 2.272 10 c HN 0.926 nan 8.230 nan 0.000 0.506 11 N N 1.414 120.062 118.700 -0.087 0.000 2.454 11 N HA -0.007 4.734 4.740 0.001 0.000 0.254 11 N C 1.337 176.830 175.510 -0.028 0.000 1.228 11 N CA 0.522 53.537 53.050 -0.059 0.000 0.900 11 N CB 1.216 39.664 38.487 -0.065 0.000 1.089 11 N HN 0.890 nan 8.380 nan 0.000 0.449 12 T N 0.005 114.548 114.554 -0.019 0.000 3.023 12 T HA -0.030 4.320 4.350 0.001 0.000 0.266 12 T C 0.754 175.454 174.700 0.001 0.000 1.093 12 T CA 0.782 62.878 62.100 -0.007 0.000 1.129 12 T CB 0.104 68.968 68.868 -0.006 0.000 0.899 12 T HN 0.503 nan 8.240 nan 0.000 0.491 13 Q N 1.375 121.175 119.800 -0.001 0.000 2.261 13 Q HA 0.392 4.732 4.340 0.001 0.000 0.252 13 Q C -0.560 175.456 176.000 0.026 0.000 0.915 13 Q CA -0.580 55.228 55.803 0.008 0.000 0.915 13 Q CB 0.949 29.686 28.738 -0.003 0.000 1.204 13 Q HN 0.164 nan 8.270 nan 0.000 0.421 14 K N 2.113 122.538 120.400 0.041 0.000 2.208 14 K HA 0.485 4.806 4.320 0.001 0.000 0.247 14 K C -0.181 176.472 176.600 0.088 0.000 0.953 14 K CA -0.810 55.522 56.287 0.076 0.000 0.837 14 K CB 1.300 33.845 32.500 0.075 0.000 1.131 14 K HN 0.537 nan 8.250 nan 0.000 0.431 15 I N 3.244 123.901 120.570 0.145 0.000 2.471 15 I HA 0.081 4.252 4.170 0.001 0.000 0.286 15 I C -1.862 174.329 176.117 0.123 0.000 1.079 15 I CA -1.805 59.592 61.300 0.162 0.000 1.398 15 I CB 0.089 38.265 38.000 0.293 0.000 1.403 15 I HN 0.154 nan 8.210 nan 0.000 0.530 16 P HA -0.026 nan 4.420 nan 0.000 0.264 16 P C -0.104 177.235 177.300 0.065 0.000 1.193 16 P CA -0.044 63.096 63.100 0.065 0.000 0.763 16 P CB 0.536 32.267 31.700 0.052 0.000 0.810 17 S N 3.283 119.011 115.700 0.046 0.000 2.673 17 S HA 0.223 4.693 4.470 0.001 0.000 0.308 17 S C 1.361 175.976 174.600 0.024 0.000 1.246 17 S CA 0.940 59.158 58.200 0.029 0.000 1.077 17 S CB -1.250 61.961 63.200 0.018 0.000 0.814 17 S HN 0.928 nan 8.310 nan 0.000 0.503 18 G N 3.474 112.283 108.800 0.016 0.000 2.198 18 G HA2 -0.241 3.720 3.960 0.001 0.000 0.257 18 G HA3 -0.241 3.720 3.960 0.001 0.000 0.257 18 G C 0.105 175.025 174.900 0.033 0.000 1.042 18 G CA 0.372 45.480 45.100 0.013 0.000 0.791 18 G HN 1.064 nan 8.290 nan 0.000 0.502 19 S N 0.391 116.127 115.700 0.059 0.000 2.565 19 S HA 0.556 5.026 4.470 0.001 0.000 0.276 19 S C 0.145 174.802 174.600 0.095 0.000 1.326 19 S CA -0.672 57.584 58.200 0.094 0.000 1.045 19 S CB 1.133 64.424 63.200 0.151 0.000 0.918 19 S HN 0.188 nan 8.310 nan 0.000 0.505 20 P HA -0.064 nan 4.420 nan 0.000 0.228 20 P C 1.048 178.413 177.300 0.109 0.000 1.151 20 P CA 0.673 63.819 63.100 0.076 0.000 0.770 20 P CB -0.007 31.737 31.700 0.074 0.000 0.786 21 F N 1.760 121.718 119.950 0.012 0.000 2.293 21 F HA -0.012 4.515 4.527 0.001 0.000 0.297 21 F C 1.833 177.641 175.800 0.015 0.000 1.089 21 F CA 1.088 59.098 58.000 0.018 0.000 1.377 21 F CB -0.942 38.083 39.000 0.042 0.000 1.051 21 F HN -0.170 nan 8.300 nan 0.000 0.511 22 N N 0.066 118.762 118.700 -0.008 0.000 2.137 22 N HA -0.255 4.485 4.740 0.001 0.000 0.190 22 N C 2.058 177.446 175.510 -0.204 0.000 1.017 22 N CA 1.344 54.328 53.050 -0.109 0.000 0.859 22 N CB -0.245 38.206 38.487 -0.060 0.000 1.002 22 N HN 0.254 nan 8.380 nan 0.000 0.428 23 R N 1.580 121.988 120.500 -0.153 0.000 2.096 23 R HA -0.144 4.196 4.340 0.001 0.000 0.229 23 R C 1.570 177.758 176.300 -0.187 0.000 1.134 23 R CA 2.063 58.080 56.100 -0.138 0.000 0.917 23 R CB -0.470 29.782 30.300 -0.081 0.000 0.832 23 R HN 0.428 nan 8.270 nan 0.000 0.430 24 N N 1.284 119.854 118.700 -0.216 0.000 2.453 24 N HA -0.163 4.577 4.740 0.001 0.000 0.183 24 N C 1.868 177.168 175.510 -0.350 0.000 1.041 24 N CA 0.767 53.682 53.050 -0.226 0.000 0.900 24 N CB -0.412 37.982 38.487 -0.155 0.000 0.961 24 N HN 0.294 nan 8.380 nan 0.000 0.443 25 L N 0.941 121.811 121.223 -0.589 0.000 2.093 25 L HA 0.042 4.382 4.340 0.001 0.000 0.208 25 L C 2.344 179.034 176.870 -0.301 0.000 1.085 25 L CA 1.375 55.835 54.840 -0.633 0.000 0.755 25 L CB -0.414 41.071 42.059 -0.958 0.000 0.904 25 L HN -0.040 nan 8.230 nan 0.000 0.435 26 R N -0.808 119.573 120.500 -0.198 0.000 2.119 26 R HA 0.102 4.443 4.340 0.001 0.000 0.222 26 R C 2.252 178.504 176.300 -0.081 0.000 1.088 26 R CA 0.923 56.968 56.100 -0.091 0.000 0.984 26 R CB -0.438 29.809 30.300 -0.088 0.000 0.884 26 R HN 0.471 nan 8.270 nan 0.000 0.447 27 A N 1.140 123.899 122.820 -0.102 0.000 1.972 27 A HA -0.159 4.162 4.320 0.001 0.000 0.219 27 A C 2.068 179.616 177.584 -0.061 0.000 1.169 27 A CA 1.080 53.074 52.037 -0.071 0.000 0.635 27 A CB -0.388 18.567 19.000 -0.076 0.000 0.810 27 A HN 0.213 nan 8.150 nan 0.000 0.446 28 M N -0.229 119.313 119.600 -0.096 0.000 2.099 28 M HA -0.060 4.421 4.480 0.001 0.000 0.262 28 M C 1.945 178.225 176.300 -0.033 0.000 1.067 28 M CA 1.704 56.957 55.300 -0.078 0.000 1.124 28 M CB -0.644 31.880 32.600 -0.126 0.000 1.353 28 M HN 0.434 nan 8.290 nan 0.000 0.410 29 L N 0.125 121.318 121.223 -0.049 0.000 2.141 29 L HA -0.140 4.200 4.340 0.001 0.000 0.209 29 L C 2.704 179.588 176.870 0.024 0.000 1.094 29 L CA 0.984 55.818 54.840 -0.010 0.000 0.763 29 L CB -1.006 41.043 42.059 -0.017 0.000 0.908 29 L HN 0.348 nan 8.230 nan 0.000 0.437 30 A N -0.115 122.713 122.820 0.013 0.000 1.898 30 A HA -0.262 4.059 4.320 0.001 0.000 0.216 30 A C 2.050 179.666 177.584 0.053 0.000 1.181 30 A CA 1.862 53.914 52.037 0.025 0.000 0.620 30 A CB -0.560 18.443 19.000 0.005 0.000 0.819 30 A HN 0.406 nan 8.150 nan 0.000 0.442 31 D N 0.334 120.770 120.400 0.059 0.000 2.137 31 D HA -0.185 4.455 4.640 0.001 0.000 0.189 31 D C 1.921 178.355 176.300 0.222 0.000 0.998 31 D CA 1.726 55.797 54.000 0.119 0.000 0.839 31 D CB -0.395 40.462 40.800 0.094 0.000 0.962 31 D HN 0.401 nan 8.370 nan 0.000 0.446 32 L N 0.134 121.484 121.223 0.211 0.000 2.012 32 L HA -0.170 4.171 4.340 0.001 0.000 0.210 32 L C 2.943 179.935 176.870 0.203 0.000 1.073 32 L CA 1.326 56.337 54.840 0.285 0.000 0.748 32 L CB -0.490 41.668 42.059 0.165 0.000 0.891 32 L HN 0.109 nan 8.230 nan 0.000 0.431 33 R N -0.199 120.372 120.500 0.119 0.000 2.091 33 R HA -0.231 4.109 4.340 0.001 0.000 0.238 33 R C 2.333 178.682 176.300 0.082 0.000 1.136 33 R CA 1.654 57.800 56.100 0.077 0.000 0.959 33 R CB -0.041 30.291 30.300 0.054 0.000 0.856 33 R HN 0.257 nan 8.270 nan 0.000 0.437 34 Q N 0.270 120.126 119.800 0.092 0.000 2.079 34 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 34 Q C 1.158 177.242 176.000 0.140 0.000 0.974 34 Q CA 1.972 57.832 55.803 0.095 0.000 0.840 34 Q CB 0.010 28.782 28.738 0.057 0.000 0.898 34 Q HN 0.493 nan 8.270 nan 0.000 0.430 35 N N -2.118 116.628 118.700 0.076 0.000 2.294 35 N HA 0.035 4.775 4.740 0.001 0.000 0.186 35 N C 1.010 176.394 175.510 -0.209 0.000 1.107 35 N CA 0.543 53.547 53.050 -0.076 0.000 0.884 35 N CB 0.504 38.775 38.487 -0.361 0.000 1.030 35 N HN 0.026 nan 8.380 nan 0.000 0.482 36 T N 0.142 114.649 114.554 -0.079 0.000 2.881 36 T HA -0.079 4.271 4.350 0.001 0.000 0.270 36 T C 1.871 176.531 174.700 -0.066 0.000 1.068 36 T CA 1.156 63.253 62.100 -0.006 0.000 1.131 36 T CB -0.207 68.743 68.868 0.136 0.000 0.871 36 T HN 0.309 nan 8.240 nan 0.000 0.479 37 A N 0.063 122.774 122.820 -0.182 0.000 2.209 37 A HA 0.225 4.546 4.320 0.001 0.000 0.212 37 A C 1.168 178.418 177.584 -0.557 0.000 1.158 37 A CA 0.603 52.380 52.037 -0.433 0.000 0.742 37 A CB -0.587 18.061 19.000 -0.588 0.000 0.790 37 A HN 0.546 nan 8.150 nan 0.000 0.472 38 F N -2.010 117.933 119.950 -0.012 0.000 2.729 38 F HA 0.293 4.820 4.527 0.001 0.000 0.315 38 F C 1.441 177.204 175.800 -0.062 0.000 1.102 38 F CA 0.167 58.152 58.000 -0.024 0.000 1.204 38 F CB 0.596 39.552 39.000 -0.073 0.000 1.052 38 F HN 0.099 nan 8.300 nan 0.000 0.551 39 S N 0.088 115.815 115.700 0.044 0.000 2.581 39 S HA 0.451 4.921 4.470 0.001 0.000 0.245 39 S C 1.138 175.828 174.600 0.149 0.000 1.115 39 S CA 0.471 58.700 58.200 0.047 0.000 1.093 39 S CB -0.537 62.608 63.200 -0.091 0.000 0.853 39 S HN 0.583 nan 8.310 nan 0.000 0.479 40 G N 1.340 110.233 108.800 0.154 0.000 2.143 40 G HA2 -0.297 3.663 3.960 0.001 0.000 0.248 40 G HA3 -0.297 3.663 3.960 0.001 0.000 0.248 40 G C 0.203 175.246 174.900 0.239 0.000 0.991 40 G CA 0.089 45.258 45.100 0.114 0.000 0.689 40 G HN 0.690 nan 8.290 nan 0.000 0.522 41 Y N -1.629 118.683 120.300 0.021 0.000 4.177 41 Y HA -0.104 4.447 4.550 0.001 0.000 0.227 41 Y C 0.502 176.459 175.900 0.094 0.000 1.154 41 Y CA 1.017 59.142 58.100 0.041 0.000 1.887 41 Y CB -1.986 36.481 38.460 0.012 0.000 1.594 41 Y HN 0.675 nan 8.280 nan 0.000 0.668 42 D N -0.287 120.280 120.400 0.278 0.000 2.333 42 D HA 0.308 4.948 4.640 0.001 0.000 0.225 42 D C -1.799 174.681 176.300 0.299 0.000 1.345 42 D CA -0.326 53.823 54.000 0.249 0.000 0.971 42 D CB 0.139 41.046 40.800 0.178 0.000 1.451 42 D HN 0.042 nan 8.370 nan 0.000 0.561 43 Y N 2.573 122.964 120.300 0.153 0.000 2.421 43 Y HA 0.526 5.077 4.550 0.001 0.000 0.339 43 Y C -1.340 174.645 175.900 0.140 0.000 0.996 43 Y CA -0.591 57.588 58.100 0.132 0.000 1.046 43 Y CB 1.336 39.871 38.460 0.125 0.000 1.226 43 Y HN 0.073 nan 8.280 nan 0.000 0.445 44 K N 3.693 123.884 120.400 -0.349 0.000 2.259 44 K HA 0.761 5.081 4.320 0.001 0.000 0.249 44 K C -0.959 175.288 176.600 -0.588 0.000 0.942 44 K CA -0.956 55.124 56.287 -0.345 0.000 0.816 44 K CB 2.432 34.844 32.500 -0.146 0.000 1.155 44 K HN 0.746 nan 8.250 nan 0.000 0.428 45 T N -0.457 113.867 114.554 -0.385 0.000 2.665 45 T HA 0.539 4.890 4.350 0.001 0.000 0.303 45 T C -1.602 173.014 174.700 -0.140 0.000 1.334 45 T CA -0.433 61.496 62.100 -0.285 0.000 1.011 45 T CB 1.334 70.001 68.868 -0.335 0.000 1.573 45 T HN 0.776 nan 8.240 nan 0.000 0.492 46 S N 0.588 116.204 115.700 -0.139 0.000 2.790 46 S HA 0.890 5.360 4.470 0.001 0.000 0.292 46 S C -1.470 173.010 174.600 -0.199 0.000 1.197 46 S CA -0.937 57.122 58.200 -0.234 0.000 0.851 46 S CB 2.062 65.004 63.200 -0.430 0.000 1.217 46 S HN 0.861 nan 8.310 nan 0.000 0.526 47 R N 0.270 120.611 120.500 -0.264 0.000 2.879 47 R HA 0.620 4.961 4.340 0.001 0.000 0.291 47 R C -0.710 175.487 176.300 -0.170 0.000 1.246 47 R CA 0.414 56.410 56.100 -0.173 0.000 1.083 47 R CB 0.914 31.129 30.300 -0.141 0.000 1.274 47 R HN 1.239 nan 8.270 nan 0.000 0.393 48 A N 2.232 124.974 122.820 -0.129 0.000 2.483 48 A HA 0.564 4.884 4.320 0.001 0.000 0.238 48 A C 0.535 178.097 177.584 -0.036 0.000 1.070 48 A CA 0.579 52.572 52.037 -0.074 0.000 0.770 48 A CB 0.266 19.239 19.000 -0.044 0.000 1.008 48 A HN 0.793 nan 8.150 nan 0.000 0.497 49 G N -0.087 108.719 108.800 0.010 0.000 2.642 49 G HA2 0.566 4.527 3.960 0.001 0.000 0.291 49 G HA3 0.566 4.527 3.960 0.001 0.000 0.291 49 G C -0.390 174.524 174.900 0.023 0.000 1.345 49 G CA -0.280 44.837 45.100 0.027 0.000 1.043 49 G HN 0.890 nan 8.290 nan 0.000 0.528 50 S N -1.889 113.828 115.700 0.027 0.000 2.548 50 S HA 0.599 5.070 4.470 0.001 0.000 0.286 50 S C 0.420 175.039 174.600 0.031 0.000 1.098 50 S CA 0.315 58.528 58.200 0.021 0.000 0.930 50 S CB 1.673 64.877 63.200 0.007 0.000 1.070 50 S HN 2.079 nan 8.310 nan 0.000 0.480 51 G N 0.839 109.655 108.800 0.027 0.000 2.256 51 G HA2 0.130 4.090 3.960 0.001 0.000 0.272 51 G HA3 0.130 4.090 3.960 0.001 0.000 0.272 51 G C 0.961 175.883 174.900 0.037 0.000 1.076 51 G CA 0.345 45.462 45.100 0.028 0.000 0.882 51 G HN 2.060 nan 8.290 nan 0.000 0.497 52 G N -2.053 106.771 108.800 0.039 0.000 2.143 52 G HA2 0.181 4.141 3.960 0.001 0.000 0.248 52 G HA3 0.181 4.141 3.960 0.001 0.000 0.248 52 G C 0.770 175.704 174.900 0.057 0.000 0.991 52 G CA 1.150 46.275 45.100 0.041 0.000 0.689 52 G HN 2.363 nan 8.290 nan 0.000 0.522 53 A N 0.293 123.163 122.820 0.083 0.000 2.354 53 A HA 0.763 5.083 4.320 0.001 0.000 0.269 53 A C -1.282 176.390 177.584 0.147 0.000 1.109 53 A CA -1.015 51.107 52.037 0.142 0.000 0.800 53 A CB 0.546 19.667 19.000 0.202 0.000 1.045 53 A HN 0.192 nan 8.150 nan 0.000 0.489 54 P HA 0.213 nan 4.420 nan 0.000 0.272 54 P C -0.066 177.381 177.300 0.244 0.000 1.230 54 P CA -0.012 63.158 63.100 0.118 0.000 0.788 54 P CB 0.329 31.995 31.700 -0.055 0.000 0.949 55 T N 1.368 116.025 114.554 0.171 0.000 2.916 55 T HA 0.367 4.718 4.350 0.001 0.000 0.303 55 T C 0.265 175.026 174.700 0.102 0.000 1.025 55 T CA 0.099 62.219 62.100 0.033 0.000 1.142 55 T CB 0.082 68.855 68.868 -0.158 0.000 0.947 55 T HN 0.417 nan 8.240 nan 0.000 0.544 56 A N 3.913 126.752 122.820 0.031 0.000 2.276 56 A HA 0.610 4.931 4.320 0.001 0.000 0.300 56 A C -1.030 176.482 177.584 -0.120 0.000 1.235 56 A CA -0.524 51.613 52.037 0.166 0.000 0.867 56 A CB 0.060 19.061 19.000 0.002 0.000 1.137 56 A HN 0.833 nan 8.150 nan 0.000 0.527 57 Y N 1.210 121.641 120.300 0.218 0.000 2.364 57 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 57 Y C 0.883 176.949 175.900 0.277 0.000 0.975 57 Y CA -0.061 58.103 58.100 0.107 0.000 1.089 57 Y CB 2.521 40.966 38.460 -0.026 0.000 1.192 57 Y HN 0.848 nan 8.280 nan 0.000 0.454 58 G N 2.500 111.465 108.800 0.274 0.000 2.605 58 G HA2 0.739 4.699 3.960 0.001 0.000 0.296 58 G HA3 0.739 4.699 3.960 0.001 0.000 0.296 58 G C -1.928 173.184 174.900 0.354 0.000 1.304 58 G CA -1.053 44.285 45.100 0.395 0.000 0.941 58 G HN 0.522 nan 8.290 nan 0.000 0.475 59 R N 0.008 120.789 120.500 0.467 0.000 2.584 59 R HA 0.670 5.011 4.340 0.001 0.000 0.276 59 R C -1.297 175.152 176.300 0.249 0.000 1.046 59 R CA -0.528 55.778 56.100 0.342 0.000 0.906 59 R CB 1.831 32.475 30.300 0.574 0.000 1.215 59 R HN 0.886 nan 8.270 nan 0.000 0.449 60 A N 1.674 124.637 122.820 0.239 0.000 2.384 60 A HA 0.791 5.111 4.320 0.001 0.000 0.312 60 A C -0.770 177.012 177.584 0.330 0.000 1.113 60 A CA -0.548 51.627 52.037 0.230 0.000 0.779 60 A CB 1.886 20.985 19.000 0.164 0.000 1.307 60 A HN 0.802 nan 8.150 nan 0.000 0.436 61 T N -2.576 112.188 114.554 0.350 0.000 2.883 61 T HA 0.647 4.997 4.350 0.001 0.000 0.301 61 T C -0.771 174.023 174.700 0.157 0.000 1.158 61 T CA -0.649 61.608 62.100 0.263 0.000 1.007 61 T CB 1.028 70.039 68.868 0.238 0.000 1.186 61 T HN 0.859 nan 8.240 nan 0.000 0.499 62 c N 1.545 120.202 118.600 0.095 0.000 2.563 62 c HA 0.633 5.203 4.570 0.001 0.000 0.314 62 c C 0.264 174.432 174.090 0.130 0.000 1.199 62 c CA -0.989 55.322 56.329 -0.029 0.000 1.564 62 c CB 1.535 43.764 42.510 -0.468 0.000 2.173 62 c HN 1.144 nan 8.230 nan 0.000 0.485 63 K N 2.190 122.645 120.400 0.092 0.000 2.437 63 K HA -0.069 4.251 4.320 0.001 0.000 0.277 63 K C 1.265 178.015 176.600 0.250 0.000 1.073 63 K CA 0.602 56.964 56.287 0.125 0.000 1.105 63 K CB 0.481 33.022 32.500 0.069 0.000 0.881 63 K HN 0.732 nan 8.250 nan 0.000 0.475 64 Q N 1.584 121.510 119.800 0.209 0.000 2.173 64 Q HA -0.223 4.117 4.340 0.001 0.000 0.208 64 Q C 1.614 177.674 176.000 0.100 0.000 0.989 64 Q CA 2.180 58.069 55.803 0.145 0.000 0.872 64 Q CB -0.103 28.644 28.738 0.016 0.000 0.909 64 Q HN 0.745 nan 8.270 nan 0.000 0.420 65 S N 0.960 116.719 115.700 0.098 0.000 2.453 65 S HA 0.011 4.481 4.470 0.001 0.000 0.231 65 S C 1.281 175.939 174.600 0.096 0.000 1.005 65 S CA 0.259 58.496 58.200 0.061 0.000 0.949 65 S CB -0.721 62.502 63.200 0.038 0.000 0.774 65 S HN 0.481 nan 8.310 nan 0.000 0.510 66 I N 1.134 121.803 120.570 0.165 0.000 2.886 66 I HA 0.437 4.607 4.170 0.001 0.000 0.299 66 I C 0.434 176.657 176.117 0.176 0.000 1.044 66 I CA -1.025 60.351 61.300 0.127 0.000 1.310 66 I CB 0.746 38.785 38.000 0.065 0.000 1.441 66 I HN 0.107 nan 8.210 nan 0.000 0.578 67 S N 3.092 118.844 115.700 0.087 0.000 2.580 67 S HA 0.023 4.494 4.470 0.001 0.000 0.261 67 S C 0.710 175.348 174.600 0.065 0.000 1.366 67 S CA -0.281 57.963 58.200 0.074 0.000 0.996 67 S CB 0.619 63.834 63.200 0.026 0.000 0.902 67 S HN 0.820 nan 8.310 nan 0.000 0.566 68 Q N 0.371 120.187 119.800 0.026 0.000 2.123 68 Q HA -0.042 4.298 4.340 0.001 0.000 0.199 68 Q C 2.345 178.249 176.000 -0.160 0.000 0.966 68 Q CA 1.289 57.018 55.803 -0.124 0.000 0.845 68 Q CB -0.298 28.301 28.738 -0.232 0.000 0.907 68 Q HN 0.734 nan 8.270 nan 0.000 0.439 69 S N 1.084 116.742 115.700 -0.071 0.000 2.402 69 S HA -0.116 4.354 4.470 0.001 0.000 0.229 69 S C 1.265 175.837 174.600 -0.047 0.000 1.021 69 S CA 0.978 59.154 58.200 -0.040 0.000 0.974 69 S CB -0.102 63.096 63.200 -0.004 0.000 0.800 69 S HN 0.316 nan 8.310 nan 0.000 0.484 70 D N 0.522 120.892 120.400 -0.051 0.000 2.178 70 D HA -0.055 4.586 4.640 0.001 0.000 0.202 70 D C 2.052 178.296 176.300 -0.094 0.000 0.974 70 D CA 0.504 54.474 54.000 -0.050 0.000 0.841 70 D CB -0.370 40.414 40.800 -0.027 0.000 0.953 70 D HN 0.373 nan 8.370 nan 0.000 0.478 71 c N 0.466 118.956 118.600 -0.182 0.000 2.442 71 c HA -0.134 4.437 4.570 0.001 0.000 0.279 71 c C 2.814 176.807 174.090 -0.161 0.000 1.237 71 c CA 1.541 57.705 56.329 -0.275 0.000 1.722 71 c CB -0.949 41.215 42.510 -0.576 0.000 2.056 71 c HN 0.292 nan 8.230 nan 0.000 0.469 72 T N 1.010 115.488 114.554 -0.127 0.000 2.746 72 T HA -0.085 4.265 4.350 0.001 0.000 0.267 72 T C 2.090 176.776 174.700 -0.023 0.000 1.039 72 T CA 1.807 63.877 62.100 -0.049 0.000 1.142 72 T CB -0.614 68.251 68.868 -0.006 0.000 0.866 72 T HN 0.710 nan 8.240 nan 0.000 0.444 73 A N 0.511 123.316 122.820 -0.025 0.000 1.902 73 A HA -0.138 4.183 4.320 0.001 0.000 0.217 73 A C 2.732 180.312 177.584 -0.007 0.000 1.181 73 A CA 1.675 53.707 52.037 -0.009 0.000 0.623 73 A CB -1.390 17.606 19.000 -0.007 0.000 0.818 73 A HN 0.671 nan 8.150 nan 0.000 0.443 74 c N -0.654 117.934 118.600 -0.020 0.000 2.435 74 c HA 0.071 4.641 4.570 0.001 0.000 0.279 74 c C 2.496 176.585 174.090 -0.002 0.000 1.321 74 c CA 1.069 57.392 56.329 -0.010 0.000 1.752 74 c CB -1.485 41.012 42.510 -0.022 0.000 1.959 74 c HN 0.551 nan 8.230 nan 0.000 0.500 75 L N 0.484 121.700 121.223 -0.011 0.000 2.240 75 L HA -0.009 4.332 4.340 0.001 0.000 0.211 75 L C 2.856 179.737 176.870 0.017 0.000 1.106 75 L CA 1.181 56.023 54.840 0.003 0.000 0.793 75 L CB -0.493 41.567 42.059 0.002 0.000 0.927 75 L HN 0.295 nan 8.230 nan 0.000 0.446 76 S N -0.205 115.505 115.700 0.017 0.000 2.355 76 S HA -0.180 4.291 4.470 0.001 0.000 0.222 76 S C 1.805 176.423 174.600 0.030 0.000 1.031 76 S CA 1.200 59.415 58.200 0.024 0.000 0.993 76 S CB -0.392 62.821 63.200 0.021 0.000 0.859 76 S HN 0.448 nan 8.310 nan 0.000 0.453 77 N N 1.269 119.985 118.700 0.026 0.000 2.069 77 N HA -0.177 4.564 4.740 0.001 0.000 0.196 77 N C 1.827 177.363 175.510 0.043 0.000 1.024 77 N CA 1.402 54.472 53.050 0.033 0.000 0.869 77 N CB -0.296 38.210 38.487 0.031 0.000 1.035 77 N HN 0.349 nan 8.380 nan 0.000 0.434 78 L N 0.763 122.010 121.223 0.040 0.000 2.072 78 L HA -0.100 4.240 4.340 0.001 0.000 0.205 78 L C 2.341 179.240 176.870 0.047 0.000 1.079 78 L CA 0.669 55.536 54.840 0.044 0.000 0.752 78 L CB -0.154 41.921 42.059 0.026 0.000 0.906 78 L HN 0.010 nan 8.230 nan 0.000 0.436 79 V N 0.298 120.240 119.914 0.047 0.000 2.469 79 V HA -0.279 3.841 4.120 0.001 0.000 0.251 79 V C 2.003 178.174 176.094 0.128 0.000 1.064 79 V CA 1.688 64.031 62.300 0.070 0.000 1.066 79 V CB -0.763 31.096 31.823 0.061 0.000 0.667 79 V HN 0.520 nan 8.190 nan 0.000 0.461 80 N N -0.323 118.434 118.700 0.094 0.000 2.457 80 N HA -0.021 4.719 4.740 0.001 0.000 0.180 80 N C 1.857 177.435 175.510 0.113 0.000 1.050 80 N CA 0.804 53.912 53.050 0.096 0.000 0.906 80 N CB -0.057 38.463 38.487 0.055 0.000 0.968 80 N HN 0.479 nan 8.380 nan 0.000 0.445 81 R N -0.216 120.345 120.500 0.102 0.000 2.221 81 R HA 0.257 4.598 4.340 0.001 0.000 0.195 81 R C 1.929 178.281 176.300 0.087 0.000 0.956 81 R CA -0.122 56.028 56.100 0.082 0.000 1.064 81 R CB 0.084 30.420 30.300 0.060 0.000 1.049 81 R HN 0.135 nan 8.270 nan 0.000 0.534 82 I N 0.720 121.330 120.570 0.067 0.000 2.454 82 I HA -0.245 3.925 4.170 0.001 0.000 0.254 82 I C 1.174 177.260 176.117 -0.051 0.000 1.156 82 I CA 1.387 62.679 61.300 -0.014 0.000 1.433 82 I CB 0.072 38.030 38.000 -0.069 0.000 1.082 82 I HN 0.037 nan 8.210 nan 0.000 0.432 83 F N -0.579 119.412 119.950 0.069 0.000 2.293 83 F HA -0.122 4.406 4.527 0.000 0.000 0.297 83 F C 2.800 178.625 175.800 0.042 0.000 1.089 83 F CA 1.306 59.345 58.000 0.066 0.000 1.377 83 F CB -0.439 38.580 39.000 0.031 0.000 1.051 83 F HN 0.033 nan 8.300 nan 0.000 0.511 84 S N 0.014 115.823 115.700 0.183 0.000 2.439 84 S HA -0.024 4.447 4.470 0.001 0.000 0.224 84 S C 2.119 176.735 174.600 0.026 0.000 1.029 84 S CA 0.465 58.717 58.200 0.087 0.000 0.946 84 S CB -0.333 62.898 63.200 0.053 0.000 0.797 84 S HN 0.268 nan 8.310 nan 0.000 0.504 85 I N 0.891 121.465 120.570 0.007 0.000 2.118 85 I HA -0.220 3.950 4.170 0.001 0.000 0.241 85 I C 1.491 177.594 176.117 -0.024 0.000 1.070 85 I CA 1.163 62.434 61.300 -0.048 0.000 1.327 85 I CB -0.366 37.623 38.000 -0.018 0.000 1.034 85 I HN 0.390 nan 8.210 nan 0.000 0.405 86 c N 0.737 119.341 118.600 0.006 0.000 2.760 86 c HA 0.256 4.827 4.570 0.001 0.000 0.293 86 c C 1.012 175.126 174.090 0.040 0.000 1.383 86 c CA -0.577 55.756 56.329 0.006 0.000 1.771 86 c CB -1.876 40.617 42.510 -0.029 0.000 2.353 86 c HN 0.636 nan 8.230 nan 0.000 0.578 87 N N 2.940 121.678 118.700 0.063 0.000 2.705 87 N HA -0.209 4.531 4.740 0.001 0.000 0.255 87 N C -0.196 175.395 175.510 0.136 0.000 1.008 87 N CA 1.021 54.124 53.050 0.088 0.000 0.742 87 N CB -1.480 37.038 38.487 0.052 0.000 0.906 87 N HN 0.599 nan 8.380 nan 0.000 0.541 88 N N -3.123 115.710 118.700 0.222 0.000 2.754 88 N HA -0.187 4.553 4.740 0.001 0.000 0.248 88 N C 0.003 175.662 175.510 0.248 0.000 1.093 88 N CA 1.172 54.416 53.050 0.322 0.000 0.699 88 N CB -1.616 37.032 38.487 0.269 0.000 1.016 88 N HN 0.798 nan 8.380 nan 0.000 0.552 89 A N 0.439 123.371 122.820 0.185 0.000 2.406 89 A HA 0.401 4.722 4.320 0.001 0.000 0.243 89 A C 1.899 179.614 177.584 0.217 0.000 1.082 89 A CA 0.156 52.268 52.037 0.126 0.000 0.786 89 A CB 0.136 19.144 19.000 0.012 0.000 1.029 89 A HN 0.453 nan 8.150 nan 0.000 0.495 90 I N -1.466 119.177 120.570 0.122 0.000 3.291 90 I HA 0.363 4.533 4.170 0.001 0.000 0.279 90 I C 0.715 176.910 176.117 0.131 0.000 1.294 90 I CA 0.690 62.069 61.300 0.132 0.000 1.428 90 I CB -0.373 37.617 38.000 -0.017 0.000 1.070 90 I HN 0.524 nan 8.210 nan 0.000 0.478 91 G N 0.600 109.338 108.800 -0.104 0.000 2.698 91 G HA2 0.764 4.725 3.960 0.001 0.000 0.293 91 G HA3 0.764 4.725 3.960 0.001 0.000 0.293 91 G C -1.885 172.618 174.900 -0.662 0.000 1.437 91 G CA -0.191 44.646 45.100 -0.439 0.000 0.852 91 G HN 0.482 nan 8.290 nan 0.000 0.499 92 A N 0.634 122.922 122.820 -0.888 0.000 2.594 92 A HA 0.851 5.172 4.320 0.001 0.000 0.296 92 A C -1.009 176.301 177.584 -0.456 0.000 1.056 92 A CA -0.778 50.896 52.037 -0.606 0.000 0.693 92 A CB 1.537 20.164 19.000 -0.623 0.000 1.278 92 A HN 0.690 nan 8.150 nan 0.000 0.408 93 R N 1.095 121.440 120.500 -0.258 0.000 2.412 93 R HA 0.540 4.880 4.340 0.001 0.000 0.304 93 R C -1.485 174.762 176.300 -0.088 0.000 1.066 93 R CA -0.410 55.584 56.100 -0.176 0.000 0.923 93 R CB 1.955 32.257 30.300 0.003 0.000 1.156 93 R HN 0.436 nan 8.270 nan 0.000 0.513 94 V N 3.113 122.925 119.914 -0.171 0.000 2.384 94 V HA 0.258 4.378 4.120 0.001 0.000 0.287 94 V C -0.243 175.846 176.094 -0.008 0.000 1.020 94 V CA -0.758 61.525 62.300 -0.029 0.000 0.850 94 V CB 1.713 33.553 31.823 0.028 0.000 0.987 94 V HN 0.573 nan 8.190 nan 0.000 0.436 95 Q N 4.323 124.138 119.800 0.025 0.000 2.307 95 Q HA 0.664 5.005 4.340 0.001 0.000 0.262 95 Q C -1.084 174.872 176.000 -0.074 0.000 0.961 95 Q CA -0.194 55.645 55.803 0.059 0.000 0.882 95 Q CB 1.473 30.236 28.738 0.041 0.000 1.264 95 Q HN 0.716 nan 8.270 nan 0.000 0.446 96 L N 2.801 124.030 121.223 0.010 0.000 2.578 96 L HA 0.435 4.775 4.340 0.001 0.000 0.259 96 L C 1.030 177.899 176.870 -0.001 0.000 1.082 96 L CA -0.917 53.927 54.840 0.006 0.000 0.843 96 L CB 0.451 42.541 42.059 0.052 0.000 1.535 96 L HN 0.496 nan 8.230 nan 0.000 0.510 97 V N -0.328 119.590 119.914 0.006 0.000 2.427 97 V HA -0.189 3.931 4.120 0.001 0.000 0.248 97 V C 1.228 177.332 176.094 0.016 0.000 1.051 97 V CA 1.754 64.057 62.300 0.005 0.000 1.048 97 V CB -0.439 31.389 31.823 0.008 0.000 0.666 97 V HN 0.727 nan 8.190 nan 0.000 0.456 98 D N -1.211 119.201 120.400 0.021 0.000 2.367 98 D HA 0.152 4.792 4.640 0.001 0.000 0.207 98 D C 0.434 176.743 176.300 0.016 0.000 1.034 98 D CA 0.824 54.833 54.000 0.015 0.000 0.861 98 D CB 0.430 41.231 40.800 0.002 0.000 0.943 98 D HN 0.651 nan 8.370 nan 0.000 0.515 99 c N -1.436 117.188 118.600 0.040 0.000 3.307 99 c HA 0.768 5.338 4.570 0.001 0.000 0.333 99 c C -1.320 172.853 174.090 0.138 0.000 1.291 99 c CA -1.589 54.780 56.329 0.066 0.000 1.273 99 c CB 0.489 43.007 42.510 0.013 0.000 1.580 99 c HN 0.066 nan 8.230 nan 0.000 0.481 100 F N 1.723 121.673 119.950 0.001 0.000 2.565 100 F HA 0.904 5.432 4.527 0.001 0.000 0.313 100 F C -1.193 174.624 175.800 0.028 0.000 1.091 100 F CA -1.050 56.953 58.000 0.004 0.000 0.915 100 F CB 1.167 40.164 39.000 -0.005 0.000 1.208 100 F HN 0.767 nan 8.300 nan 0.000 0.453 101 I N 4.528 124.560 120.570 -0.897 0.000 2.608 101 I HA 0.402 4.572 4.170 0.001 0.000 0.295 101 I C -1.292 174.187 176.117 -1.064 0.000 1.049 101 I CA -0.776 60.086 61.300 -0.731 0.000 1.063 101 I CB 2.327 40.171 38.000 -0.261 0.000 1.248 101 I HN 0.672 nan 8.210 nan 0.000 0.424 102 Q N 5.343 124.784 119.800 -0.597 0.000 2.347 102 Q HA 0.504 4.845 4.340 0.001 0.000 0.271 102 Q C -2.054 173.913 176.000 -0.056 0.000 1.064 102 Q CA -0.721 54.837 55.803 -0.408 0.000 0.800 102 Q CB 2.554 31.053 28.738 -0.399 0.000 1.304 102 Q HN 0.566 nan 8.270 nan 0.000 0.438 103 Y N 0.909 121.133 120.300 -0.127 0.000 2.492 103 Y HA 0.768 5.318 4.550 0.000 0.000 0.346 103 Y C -1.408 174.549 175.900 0.095 0.000 0.997 103 Y CA -0.802 57.339 58.100 0.070 0.000 1.025 103 Y CB 1.876 40.370 38.460 0.057 0.000 1.263 103 Y HN 0.498 nan 8.280 nan 0.000 0.454 104 E N 2.302 122.776 120.200 0.456 0.000 2.446 104 E HA 0.233 4.583 4.350 0.001 0.000 0.276 104 E C -0.664 176.206 176.600 0.449 0.000 0.969 104 E CA -0.864 55.735 56.400 0.333 0.000 0.800 104 E CB 2.103 31.976 29.700 0.288 0.000 1.341 104 E HN 0.933 nan 8.360 nan 0.000 0.460 105 Q N 0.006 119.960 119.800 0.257 0.000 2.392 105 Q HA 0.167 4.508 4.340 0.001 0.000 0.203 105 Q C 0.131 176.303 176.000 0.287 0.000 0.917 105 Q CA 0.625 56.543 55.803 0.192 0.000 0.939 105 Q CB 0.722 29.411 28.738 -0.081 0.000 1.063 105 Q HN 0.084 nan 8.270 nan 0.000 0.516 106 R N -0.129 120.517 120.500 0.243 0.000 2.837 106 R HA 0.306 4.647 4.340 0.001 0.000 0.271 106 R C -0.565 175.607 176.300 -0.214 0.000 0.993 106 R CA -0.459 55.660 56.100 0.032 0.000 0.931 106 R CB 1.879 32.171 30.300 -0.014 0.000 1.206 106 R HN 0.062 nan 8.270 nan 0.000 0.474 107 S N 1.211 116.389 115.700 -0.871 0.000 2.563 107 S HA 0.198 4.669 4.470 0.001 0.000 0.284 107 S C -0.101 174.333 174.600 -0.277 0.000 1.331 107 S CA -0.251 57.421 58.200 -0.880 0.000 1.047 107 S CB -0.006 62.676 63.200 -0.864 0.000 0.859 107 S HN 0.414 nan 8.310 nan 0.000 0.514 108 F N 0.000 119.866 119.950 -0.141 0.000 2.286 108 F HA 0.000 4.527 4.527 0.000 0.000 0.279 108 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 108 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 108 F HN 0.000 nan 8.300 nan 0.000 0.574