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 1v54_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.391 114.308 115.700 -0.001 0.000 2.596 2 S HA 0.887 5.357 4.470 0.000 0.000 0.270 2 S C -0.114 174.486 174.600 -0.001 0.000 1.155 2 S CA 0.119 58.318 58.200 -0.001 0.000 0.827 2 S CB 1.423 64.623 63.200 -0.001 0.000 1.130 2 S HN 2.110 nan 8.310 nan 0.000 0.467 3 G N -0.798 108.002 108.800 -0.001 0.000 2.427 3 G HA2 0.695 4.655 3.960 0.000 0.000 0.306 3 G HA3 0.695 4.655 3.960 0.000 0.000 0.306 3 G C -0.326 174.573 174.900 -0.001 0.000 1.280 3 G CA -0.036 45.063 45.100 -0.001 0.000 0.837 3 G HN 1.345 nan 8.290 nan 0.000 0.482 4 G N -2.581 106.219 108.800 -0.001 0.000 3.302 4 G HA2 0.652 4.612 3.960 0.000 0.000 0.170 4 G HA3 0.652 4.612 3.960 0.000 0.000 0.170 4 G C 0.964 175.864 174.900 -0.001 0.000 1.119 4 G CA 0.801 45.900 45.100 -0.001 0.000 0.826 4 G HN 2.371 nan 8.290 nan 0.000 0.646 5 G N -2.189 106.610 108.800 -0.002 0.000 2.176 5 G HA2 -0.110 3.850 3.960 0.000 0.000 0.232 5 G HA3 -0.110 3.850 3.960 0.000 0.000 0.232 5 G C 0.017 174.915 174.900 -0.002 0.000 0.986 5 G CA 0.356 45.454 45.100 -0.002 0.000 0.643 5 G HN 1.318 nan 8.290 nan 0.000 0.522 6 V N 3.595 123.508 119.914 -0.002 0.000 2.370 6 V HA 0.519 4.639 4.120 0.000 0.000 0.283 6 V C -0.874 175.218 176.094 -0.003 0.000 1.023 6 V CA -1.368 60.931 62.300 -0.003 0.000 0.857 6 V CB 1.422 33.243 31.823 -0.003 0.000 0.985 6 V HN 0.325 nan 8.190 nan 0.000 0.443 7 P HA 0.202 nan 4.420 nan 0.000 0.269 7 P C -0.138 177.159 177.300 -0.004 0.000 1.215 7 P CA -0.014 63.084 63.100 -0.004 0.000 0.780 7 P CB 0.568 32.265 31.700 -0.004 0.000 0.898 8 T N -2.415 112.136 114.554 -0.004 0.000 2.936 8 T HA 0.225 4.575 4.350 0.000 0.000 0.282 8 T C 0.816 175.513 174.700 -0.005 0.000 1.003 8 T CA -0.613 61.484 62.100 -0.004 0.000 1.005 8 T CB 1.028 69.894 68.868 -0.003 0.000 1.097 8 T HN 0.173 nan 8.240 nan 0.000 0.532 9 D N 0.048 120.445 120.400 -0.005 0.000 2.144 9 D HA -0.077 4.563 4.640 0.000 0.000 0.199 9 D C 1.860 178.156 176.300 -0.006 0.000 0.984 9 D CA 1.214 55.209 54.000 -0.007 0.000 0.834 9 D CB -0.210 40.586 40.800 -0.007 0.000 0.955 9 D HN 0.804 nan 8.370 nan 0.000 0.465 10 E N 1.325 121.522 120.200 -0.004 0.000 2.118 10 E HA -0.192 4.158 4.350 0.000 0.000 0.195 10 E C 1.607 178.205 176.600 -0.004 0.000 0.992 10 E CA 1.384 57.782 56.400 -0.004 0.000 0.804 10 E CB -0.044 29.655 29.700 -0.002 0.000 0.741 10 E HN 0.378 nan 8.360 nan 0.000 0.458 11 E N -0.687 119.511 120.200 -0.004 0.000 2.170 11 E HA -0.059 4.291 4.350 0.000 0.000 0.191 11 E C 1.847 178.444 176.600 -0.005 0.000 0.981 11 E CA 0.800 57.198 56.400 -0.004 0.000 0.830 11 E CB 0.074 29.772 29.700 -0.003 0.000 0.775 11 E HN 0.272 nan 8.360 nan 0.000 0.470 12 Q N 0.120 119.917 119.800 -0.006 0.000 2.245 12 Q HA 0.243 4.583 4.340 0.000 0.000 0.236 12 Q C -0.022 175.972 176.000 -0.010 0.000 0.842 12 Q CA -0.127 55.671 55.803 -0.008 0.000 0.945 12 Q CB 0.806 29.540 28.738 -0.007 0.000 1.122 12 Q HN 0.110 nan 8.270 nan 0.000 0.506 13 A N 0.572 123.385 122.820 -0.011 0.000 2.531 13 A HA 0.329 4.649 4.320 0.000 0.000 0.236 13 A C 0.164 177.737 177.584 -0.017 0.000 1.062 13 A CA 0.695 52.723 52.037 -0.016 0.000 0.760 13 A CB 0.603 19.594 19.000 -0.016 0.000 0.995 13 A HN 0.253 nan 8.150 nan 0.000 0.501 14 T N 0.255 114.795 114.554 -0.023 0.000 2.716 14 T HA 0.655 5.005 4.350 0.000 0.000 0.286 14 T C 0.850 175.530 174.700 -0.035 0.000 1.052 14 T CA 1.113 63.199 62.100 -0.024 0.000 1.024 14 T CB 0.579 69.436 68.868 -0.019 0.000 1.349 14 T HN 2.556 nan 8.240 nan 0.000 0.525 15 G N 1.040 109.819 108.800 -0.034 0.000 2.602 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.306 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.306 15 G C 0.908 175.762 174.900 -0.077 0.000 1.301 15 G CA 0.707 45.778 45.100 -0.048 0.000 0.974 15 G HN 1.109 nan 8.290 nan 0.000 0.547 16 L N 0.881 122.032 121.223 -0.120 0.000 2.131 16 L HA 0.069 4.409 4.340 0.000 0.000 0.210 16 L C 2.654 179.416 176.870 -0.181 0.000 1.092 16 L CA 2.997 57.707 54.840 -0.217 0.000 0.759 16 L CB -0.673 41.211 42.059 -0.291 0.000 0.903 16 L HN 0.805 nan 8.230 nan 0.000 0.435 17 E N -0.574 119.558 120.200 -0.114 0.000 2.085 17 E HA -0.306 4.044 4.350 0.000 0.000 0.194 17 E C 2.410 178.976 176.600 -0.057 0.000 0.994 17 E CA 1.292 57.644 56.400 -0.080 0.000 0.801 17 E CB -0.127 29.540 29.700 -0.055 0.000 0.743 17 E HN 0.485 nan 8.360 nan 0.000 0.453 18 R N 0.398 120.869 120.500 -0.048 0.000 2.075 18 R HA -0.139 4.201 4.340 0.000 0.000 0.232 18 R C 2.191 178.480 176.300 -0.018 0.000 1.126 18 R CA 1.649 57.732 56.100 -0.027 0.000 0.963 18 R CB -0.015 30.273 30.300 -0.021 0.000 0.858 18 R HN 0.232 nan 8.270 nan 0.000 0.435 19 E N -0.270 119.915 120.200 -0.026 0.000 2.058 19 E HA -0.199 4.151 4.350 0.000 0.000 0.194 19 E C 1.993 178.628 176.600 0.058 0.000 0.997 19 E CA 1.724 58.136 56.400 0.021 0.000 0.801 19 E CB -0.044 29.674 29.700 0.030 0.000 0.746 19 E HN 0.171 nan 8.360 nan 0.000 0.450 20 V N 1.577 121.498 119.914 0.011 0.000 2.343 20 V HA -0.296 3.824 4.120 0.000 0.000 0.247 20 V C 2.388 178.505 176.094 0.040 0.000 1.051 20 V CA 1.879 64.214 62.300 0.058 0.000 1.036 20 V CB -0.414 31.410 31.823 0.001 0.000 0.654 20 V HN 0.350 nan 8.190 nan 0.000 0.451 21 M N -0.636 118.971 119.600 0.011 0.000 2.086 21 M HA -0.175 4.305 4.480 0.000 0.000 0.261 21 M C 2.101 178.409 176.300 0.013 0.000 1.067 21 M CA 2.053 57.357 55.300 0.008 0.000 1.116 21 M CB -0.145 32.454 32.600 -0.003 0.000 1.348 21 M HN 0.261 nan 8.290 nan 0.000 0.407 22 L N -0.096 121.135 121.223 0.013 0.000 2.093 22 L HA -0.114 4.226 4.340 0.000 0.000 0.208 22 L C 2.787 179.665 176.870 0.013 0.000 1.085 22 L CA 1.026 55.871 54.840 0.009 0.000 0.755 22 L CB -1.112 40.949 42.059 0.003 0.000 0.904 22 L HN 0.397 nan 8.230 nan 0.000 0.435 23 A N 0.393 123.230 122.820 0.029 0.000 1.902 23 A HA -0.167 4.153 4.320 0.000 0.000 0.217 23 A C 2.550 180.148 177.584 0.023 0.000 1.181 23 A CA 1.745 53.798 52.037 0.027 0.000 0.623 23 A CB -0.688 18.348 19.000 0.059 0.000 0.818 23 A HN 0.388 nan 8.150 nan 0.000 0.443 24 A N -0.609 122.229 122.820 0.030 0.000 1.972 24 A HA -0.164 4.156 4.320 0.000 0.000 0.219 24 A C 2.222 179.815 177.584 0.014 0.000 1.169 24 A CA 1.684 53.735 52.037 0.023 0.000 0.635 24 A CB -0.464 18.550 19.000 0.024 0.000 0.810 24 A HN 0.545 nan 8.150 nan 0.000 0.446 25 R N -0.183 120.324 120.500 0.012 0.000 2.115 25 R HA -0.040 4.300 4.340 0.000 0.000 0.230 25 R C 1.356 177.660 176.300 0.007 0.000 1.111 25 R CA 1.441 57.546 56.100 0.008 0.000 0.976 25 R CB -0.121 30.183 30.300 0.006 0.000 0.870 25 R HN 0.433 nan 8.270 nan 0.000 0.445 26 K N -0.856 119.548 120.400 0.006 0.000 2.458 26 K HA 0.102 4.422 4.320 0.000 0.000 0.194 26 K C 0.453 177.057 176.600 0.007 0.000 1.024 26 K CA 0.534 56.824 56.287 0.005 0.000 1.108 26 K CB 0.765 33.266 32.500 0.001 0.000 0.846 26 K HN 0.419 nan 8.250 nan 0.000 0.518 27 G N 2.066 110.871 108.800 0.008 0.000 2.160 27 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 27 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 27 G C -0.308 174.597 174.900 0.008 0.000 1.008 27 G CA 0.188 45.294 45.100 0.009 0.000 0.724 27 G HN 0.377 nan 8.290 nan 0.000 0.514 28 Q N -0.766 119.039 119.800 0.008 0.000 2.248 28 Q HA 0.612 4.952 4.340 0.000 0.000 0.263 28 Q C -0.765 175.238 176.000 0.006 0.000 1.007 28 Q CA -0.761 55.044 55.803 0.002 0.000 0.877 28 Q CB 1.542 30.276 28.738 -0.006 0.000 1.315 28 Q HN 0.111 nan 8.270 nan 0.000 0.454 29 D N 0.670 121.065 120.400 -0.008 0.000 2.772 29 D HA 0.190 4.830 4.640 0.000 0.000 0.326 29 D C -1.797 174.466 176.300 -0.061 0.000 1.207 29 D CA -1.666 52.331 54.000 -0.006 0.000 0.777 29 D CB 0.802 41.605 40.800 0.004 0.000 1.169 29 D HN 0.276 nan 8.370 nan 0.000 0.506 30 P HA -0.114 nan 4.420 nan 0.000 0.223 30 P C 0.425 177.351 177.300 -0.624 0.000 1.151 30 P CA 0.689 63.571 63.100 -0.364 0.000 0.787 30 P CB 0.104 31.547 31.700 -0.428 0.000 0.788 31 Y N 0.227 120.525 120.300 -0.004 0.000 2.708 31 Y HA 0.239 4.789 4.550 0.000 0.000 0.287 31 Y C 0.648 176.544 175.900 -0.006 0.000 1.145 31 Y CA -0.608 57.488 58.100 -0.006 0.000 1.249 31 Y CB -0.804 37.652 38.460 -0.008 0.000 1.152 31 Y HN -0.087 nan 8.280 nan 0.000 0.532 32 N N 0.988 119.703 118.700 0.025 0.000 2.699 32 N HA -0.264 4.476 4.740 0.000 0.000 0.256 32 N C 0.778 176.314 175.510 0.042 0.000 0.993 32 N CA 0.885 53.949 53.050 0.022 0.000 0.759 32 N CB -1.032 37.459 38.487 0.006 0.000 0.906 32 N HN 0.555 nan 8.380 nan 0.000 0.541 33 I N -0.432 120.170 120.570 0.053 0.000 2.716 33 I HA -0.041 4.129 4.170 0.000 0.000 0.259 33 I C 1.133 177.267 176.117 0.028 0.000 1.172 33 I CA 0.875 62.202 61.300 0.045 0.000 1.478 33 I CB 0.175 38.206 38.000 0.052 0.000 1.104 33 I HN 0.159 nan 8.210 nan 0.000 0.439 34 L N 0.351 121.588 121.223 0.023 0.000 2.334 34 L HA 0.578 4.918 4.340 0.000 0.000 0.272 34 L C 0.136 177.014 176.870 0.014 0.000 1.020 34 L CA -0.880 53.971 54.840 0.017 0.000 0.812 34 L CB 1.321 43.389 42.059 0.015 0.000 1.264 34 L HN -0.080 nan 8.230 nan 0.000 0.439 35 A N 2.695 125.523 122.820 0.012 0.000 2.362 35 A HA 0.573 4.893 4.320 0.000 0.000 0.276 35 A C -2.031 175.560 177.584 0.012 0.000 1.153 35 A CA -1.103 50.941 52.037 0.011 0.000 0.813 35 A CB -0.494 18.511 19.000 0.009 0.000 1.081 35 A HN 0.516 nan 8.150 nan 0.000 0.507 36 P HA 0.236 nan 4.420 nan 0.000 0.271 36 P C -0.680 176.632 177.300 0.021 0.000 1.216 36 P CA -0.239 62.872 63.100 0.019 0.000 0.776 36 P CB 0.719 32.436 31.700 0.028 0.000 0.881 37 K N 1.371 121.781 120.400 0.017 0.000 2.205 37 K HA 0.512 4.832 4.320 0.000 0.000 0.279 37 K C 0.004 176.613 176.600 0.014 0.000 1.027 37 K CA -0.364 55.931 56.287 0.013 0.000 0.932 37 K CB 0.671 33.176 32.500 0.007 0.000 1.032 37 K HN 0.580 nan 8.250 nan 0.000 0.466 38 A N 2.602 125.429 122.820 0.010 0.000 2.407 38 A HA 0.267 4.587 4.320 0.000 0.000 0.248 38 A C 0.426 178.000 177.584 -0.017 0.000 1.082 38 A CA -0.167 51.869 52.037 -0.001 0.000 0.785 38 A CB 0.047 19.045 19.000 -0.004 0.000 1.020 38 A HN 0.891 nan 8.150 nan 0.000 0.489 39 T N -1.165 113.368 114.554 -0.035 0.000 2.924 39 T HA 0.339 4.689 4.350 0.000 0.000 0.301 39 T C 1.415 176.086 174.700 -0.048 0.000 1.120 39 T CA 0.321 62.398 62.100 -0.037 0.000 0.940 39 T CB 0.146 68.988 68.868 -0.043 0.000 1.591 39 T HN 1.202 nan 8.240 nan 0.000 0.578 40 S N -1.135 114.536 115.700 -0.048 0.000 2.522 40 S HA 0.251 4.721 4.470 0.000 0.000 0.227 40 S C 1.930 176.496 174.600 -0.057 0.000 0.986 40 S CA 0.458 58.631 58.200 -0.045 0.000 0.929 40 S CB -1.240 61.936 63.200 -0.040 0.000 0.769 40 S HN 2.089 nan 8.310 nan 0.000 0.529 41 G N 1.784 110.534 108.800 -0.084 0.000 2.179 41 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 41 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 41 G C 0.229 175.118 174.900 -0.019 0.000 1.010 41 G CA 0.637 45.679 45.100 -0.097 0.000 0.736 41 G HN 1.131 nan 8.290 nan 0.000 0.513 42 T N -3.158 111.330 114.554 -0.110 0.000 2.788 42 T HA 0.539 4.889 4.350 0.000 0.000 0.280 42 T C 1.441 175.779 174.700 -0.604 0.000 0.984 42 T CA 0.387 62.337 62.100 -0.248 0.000 0.972 42 T CB 1.586 70.357 68.868 -0.163 0.000 1.039 42 T HN 0.224 nan 8.240 nan 0.000 0.530 43 K N 0.097 119.998 120.400 -0.831 0.000 2.103 43 K HA -0.178 4.142 4.320 0.000 0.000 0.207 43 K C 1.874 178.297 176.600 -0.295 0.000 1.048 43 K CA 1.775 57.637 56.287 -0.708 0.000 0.930 43 K CB -0.138 32.142 32.500 -0.367 0.000 0.716 43 K HN 0.677 nan 8.250 nan 0.000 0.444 44 E N 0.142 120.217 120.200 -0.208 0.000 2.170 44 E HA -0.072 4.278 4.350 0.000 0.000 0.191 44 E C 0.073 176.617 176.600 -0.093 0.000 0.981 44 E CA 0.853 57.184 56.400 -0.115 0.000 0.830 44 E CB 0.243 29.892 29.700 -0.085 0.000 0.775 44 E HN 0.191 nan 8.360 nan 0.000 0.470 45 D N 0.483 120.815 120.400 -0.112 0.000 2.749 45 D HA 0.119 4.759 4.640 0.000 0.000 0.338 45 D C -2.626 173.625 176.300 -0.083 0.000 1.236 45 D CA -2.591 51.362 54.000 -0.077 0.000 0.845 45 D CB 0.478 41.239 40.800 -0.064 0.000 1.080 45 D HN -0.097 nan 8.370 nan 0.000 0.497 46 P HA 0.100 nan 4.420 nan 0.000 0.274 46 P C -0.242 177.030 177.300 -0.047 0.000 1.237 46 P CA -0.453 62.620 63.100 -0.044 0.000 0.793 46 P CB 0.907 32.622 31.700 0.024 0.000 0.977 47 N N 1.513 120.147 118.700 -0.110 0.000 2.475 47 N HA 0.110 4.850 4.740 0.000 0.000 0.267 47 N C -0.372 175.184 175.510 0.077 0.000 1.169 47 N CA -0.179 52.839 53.050 -0.053 0.000 0.947 47 N CB 0.160 38.553 38.487 -0.156 0.000 1.061 47 N HN 0.287 nan 8.380 nan 0.000 0.466 48 L N 3.357 124.622 121.223 0.070 0.000 2.278 48 L HA 0.244 4.584 4.340 0.000 0.000 0.287 48 L C 0.023 176.952 176.870 0.097 0.000 1.072 48 L CA -0.418 54.471 54.840 0.082 0.000 0.819 48 L CB 0.806 42.895 42.059 0.051 0.000 1.176 48 L HN 0.187 nan 8.230 nan 0.000 0.435 49 V N 6.751 126.734 119.914 0.115 0.000 2.311 49 V HA 0.347 4.467 4.120 0.000 0.000 0.275 49 V C -2.035 174.094 176.094 0.057 0.000 1.022 49 V CA -1.694 60.659 62.300 0.089 0.000 0.830 49 V CB 1.305 33.186 31.823 0.097 0.000 1.012 49 V HN 0.611 nan 8.190 nan 0.000 0.452 50 P HA 0.316 nan 4.420 nan 0.000 0.271 50 P C -0.367 176.939 177.300 0.009 0.000 1.218 50 P CA 0.208 63.322 63.100 0.023 0.000 0.780 50 P CB 0.899 32.602 31.700 0.005 0.000 0.901 51 S N 1.069 116.773 115.700 0.007 0.000 2.547 51 S HA 0.416 4.886 4.470 0.000 0.000 0.270 51 S C 0.318 174.882 174.600 -0.060 0.000 1.150 51 S CA -0.731 57.459 58.200 -0.017 0.000 0.850 51 S CB 0.488 63.692 63.200 0.008 0.000 1.118 51 S HN 0.387 nan 8.310 nan 0.000 0.461 52 I N 1.079 121.576 120.570 -0.121 0.000 3.883 52 I HA 0.332 4.502 4.170 0.000 0.000 0.326 52 I C 0.689 176.505 176.117 -0.502 0.000 1.283 52 I CA -0.103 61.047 61.300 -0.250 0.000 1.161 52 I CB -0.315 37.589 38.000 -0.160 0.000 1.012 52 I HN 0.594 nan 8.210 nan 0.000 0.421 53 T N -2.944 111.436 114.554 -0.290 0.000 2.604 53 T HA 0.385 4.735 4.350 0.000 0.000 0.267 53 T C 0.421 175.106 174.700 -0.025 0.000 0.923 53 T CA -0.703 61.269 62.100 -0.213 0.000 1.077 53 T CB 0.959 69.783 68.868 -0.073 0.000 1.392 53 T HN -0.020 nan 8.240 nan 0.000 0.531 54 N N 1.191 119.926 118.700 0.059 0.000 2.268 54 N HA 0.212 4.952 4.740 0.000 0.000 0.204 54 N C -0.348 175.216 175.510 0.091 0.000 1.124 54 N CA -0.047 53.069 53.050 0.111 0.000 0.838 54 N CB 0.023 38.592 38.487 0.138 0.000 0.994 54 N HN 0.702 nan 8.380 nan 0.000 0.489 55 K N -0.922 119.511 120.400 0.054 0.000 2.578 55 K HA 0.506 4.826 4.320 0.000 0.000 0.269 55 K C -1.284 175.428 176.600 0.186 0.000 0.941 55 K CA -0.943 55.361 56.287 0.029 0.000 0.847 55 K CB 2.469 34.863 32.500 -0.176 0.000 1.397 55 K HN -0.163 nan 8.250 nan 0.000 0.422 56 R N 2.596 123.218 120.500 0.204 0.000 2.626 56 R HA 0.407 4.747 4.340 0.000 0.000 0.274 56 R C -1.232 174.986 176.300 -0.136 0.000 1.031 56 R CA -0.707 55.449 56.100 0.093 0.000 0.898 56 R CB 1.570 31.867 30.300 -0.006 0.000 1.222 56 R HN 0.766 nan 8.270 nan 0.000 0.455 57 I N 3.913 124.178 120.570 -0.508 0.000 2.556 57 I HA 0.136 4.306 4.170 0.000 0.000 0.284 57 I C -0.137 175.700 176.117 -0.466 0.000 1.114 57 I CA -0.266 60.598 61.300 -0.726 0.000 1.418 57 I CB 1.351 38.804 38.000 -0.911 0.000 1.394 57 I HN 0.242 nan 8.210 nan 0.000 0.552 58 V N 5.421 124.946 119.914 -0.648 0.000 2.581 58 V HA 0.629 4.749 4.120 0.000 0.000 0.303 58 V C 0.462 176.114 176.094 -0.736 0.000 1.041 58 V CA -0.510 61.325 62.300 -0.775 0.000 0.907 58 V CB 1.784 32.831 31.823 -1.293 0.000 0.994 58 V HN 0.887 nan 8.190 nan 0.000 0.442 59 G N 1.949 110.411 108.800 -0.564 0.000 2.487 59 G HA2 0.483 4.443 3.960 0.000 0.000 0.314 59 G HA3 0.483 4.443 3.960 0.000 0.000 0.314 59 G C -0.915 173.578 174.900 -0.678 0.000 1.267 59 G CA -0.333 44.216 45.100 -0.918 0.000 0.937 59 G HN 0.821 nan 8.290 nan 0.000 0.481 60 C N 4.806 123.781 119.300 -0.542 0.000 2.264 60 C HA 0.595 5.055 4.460 0.000 0.000 0.324 60 C C 0.384 175.250 174.990 -0.208 0.000 1.267 60 C CA -0.889 58.003 59.018 -0.210 0.000 1.618 60 C CB -1.023 26.765 27.740 0.080 0.000 2.278 60 C HN 0.599 nan 8.230 nan 0.000 0.499 61 I N 7.952 128.434 120.570 -0.147 0.000 2.241 61 I HA 0.139 4.309 4.170 0.000 0.000 0.294 61 I C 1.470 177.562 176.117 -0.043 0.000 1.145 61 I CA -0.349 60.881 61.300 -0.116 0.000 1.261 61 I CB 0.171 38.113 38.000 -0.097 0.000 1.475 61 I HN 0.800 nan 8.210 nan 0.000 0.533 62 C N 3.127 122.409 119.300 -0.030 0.000 2.363 62 C HA -0.200 4.260 4.460 0.000 0.000 0.274 62 C C 1.233 176.222 174.990 -0.002 0.000 1.183 62 C CA 1.020 60.039 59.018 0.001 0.000 1.771 62 C CB -1.111 26.627 27.740 -0.003 0.000 2.059 62 C HN 0.628 nan 8.230 nan 0.000 0.455 63 E N -0.482 119.710 120.200 -0.012 0.000 2.256 63 E HA 0.299 4.649 4.350 0.000 0.000 0.267 63 E C -0.623 175.969 176.600 -0.014 0.000 0.892 63 E CA -0.462 55.933 56.400 -0.010 0.000 0.775 63 E CB 1.253 30.948 29.700 -0.008 0.000 1.207 63 E HN 0.358 nan 8.360 nan 0.000 0.420 64 E N 1.933 122.127 120.200 -0.010 0.000 2.465 64 E HA -0.145 4.205 4.350 0.000 0.000 0.260 64 E C -0.577 176.016 176.600 -0.011 0.000 0.980 64 E CA 0.553 56.947 56.400 -0.011 0.000 0.927 64 E CB 0.206 29.902 29.700 -0.007 0.000 0.934 64 E HN 0.481 nan 8.360 nan 0.000 0.459 65 D N 1.411 121.803 120.400 -0.012 0.000 2.876 65 D HA -0.177 4.463 4.640 0.000 0.000 0.196 65 D C -0.649 175.645 176.300 -0.012 0.000 1.014 65 D CA 0.641 54.635 54.000 -0.010 0.000 1.012 65 D CB -1.199 39.598 40.800 -0.006 0.000 1.080 65 D HN 0.459 nan 8.370 nan 0.000 0.438 66 N N 0.247 118.936 118.700 -0.018 0.000 2.492 66 N HA 0.162 4.902 4.740 0.000 0.000 0.260 66 N C 1.353 176.851 175.510 -0.021 0.000 1.215 66 N CA 0.839 53.877 53.050 -0.020 0.000 0.923 66 N CB 0.957 39.425 38.487 -0.031 0.000 1.092 66 N HN 0.186 nan 8.380 nan 0.000 0.448 67 S N -0.710 114.983 115.700 -0.011 0.000 2.486 67 S HA 0.041 4.511 4.470 0.000 0.000 0.220 67 S C 0.585 175.184 174.600 -0.002 0.000 1.011 67 S CA 0.118 58.317 58.200 -0.002 0.000 0.921 67 S CB -0.027 63.177 63.200 0.007 0.000 0.785 67 S HN 0.439 nan 8.310 nan 0.000 0.517 68 T N 3.163 117.709 114.554 -0.013 0.000 2.749 68 T HA 0.542 4.892 4.350 0.000 0.000 0.295 68 T C -0.433 174.215 174.700 -0.087 0.000 0.936 68 T CA -0.392 61.699 62.100 -0.016 0.000 1.060 68 T CB 1.376 70.239 68.868 -0.007 0.000 0.904 68 T HN 0.083 nan 8.240 nan 0.000 0.500 69 V N 5.093 124.922 119.914 -0.142 0.000 2.427 69 V HA 0.387 4.507 4.120 0.000 0.000 0.286 69 V C 0.041 175.787 176.094 -0.581 0.000 1.034 69 V CA -1.020 61.009 62.300 -0.451 0.000 0.893 69 V CB 1.440 32.836 31.823 -0.711 0.000 0.982 69 V HN 0.711 nan 8.190 nan 0.000 0.452 70 I N 3.816 124.076 120.570 -0.517 0.000 2.304 70 I HA 0.332 4.502 4.170 0.000 0.000 0.291 70 I C -0.511 175.408 176.117 -0.331 0.000 1.018 70 I CA -0.560 60.592 61.300 -0.247 0.000 1.260 70 I CB 0.813 38.797 38.000 -0.027 0.000 1.390 70 I HN 0.669 nan 8.210 nan 0.000 0.475 71 W N 8.345 129.665 121.300 0.032 0.000 2.520 71 W HA 0.636 5.296 4.660 0.000 0.000 0.323 71 W C -0.337 176.203 176.519 0.035 0.000 1.062 71 W CA -0.622 56.656 57.345 -0.112 0.000 1.215 71 W CB 1.337 30.702 29.460 -0.157 0.000 1.340 71 W HN 0.365 nan 8.180 nan 0.000 0.516 72 F N -0.474 119.499 119.950 0.039 0.000 2.703 72 F HA 0.531 5.058 4.527 0.000 0.000 0.308 72 F C -1.410 174.347 175.800 -0.072 0.000 1.126 72 F CA -2.481 55.525 58.000 0.010 0.000 0.959 72 F CB 0.588 39.614 39.000 0.042 0.000 1.297 72 F HN 0.266 nan 8.300 nan 0.000 0.441 73 W N 3.282 124.684 121.300 0.170 0.000 2.287 73 W HA 0.579 5.239 4.660 0.000 0.000 0.313 73 W C -0.637 175.892 176.519 0.017 0.000 1.267 73 W CA -0.497 56.831 57.345 -0.030 0.000 1.201 73 W CB 1.462 30.878 29.460 -0.072 0.000 1.196 73 W HN 0.539 nan 8.180 nan 0.000 0.536 74 L N 5.799 127.101 121.223 0.132 0.000 2.272 74 L HA 0.357 4.697 4.340 0.000 0.000 0.289 74 L C -0.228 176.635 176.870 -0.011 0.000 1.032 74 L CA -0.475 54.455 54.840 0.151 0.000 0.810 74 L CB -0.035 42.084 42.059 0.100 0.000 1.205 74 L HN 0.369 nan 8.230 nan 0.000 0.422 75 H N 3.218 122.416 119.070 0.213 0.000 2.483 75 H HA 0.247 4.803 4.556 0.000 0.000 0.338 75 H C -0.514 174.889 175.328 0.124 0.000 1.152 75 H CA -0.813 55.323 56.048 0.147 0.000 1.264 75 H CB 1.509 31.334 29.762 0.106 0.000 1.510 75 H HN 0.536 nan 8.280 nan 0.000 0.530 76 K N 0.973 121.504 120.400 0.218 0.000 2.448 76 K HA 0.249 4.569 4.320 0.000 0.000 0.278 76 K C 0.373 177.060 176.600 0.144 0.000 1.009 76 K CA 0.767 57.148 56.287 0.157 0.000 0.995 76 K CB 0.143 32.724 32.500 0.135 0.000 0.917 76 K HN 0.930 nan 8.250 nan 0.000 0.481 77 G N 2.608 111.479 108.800 0.118 0.000 2.236 77 G HA2 -0.170 3.790 3.960 0.000 0.000 0.231 77 G HA3 -0.170 3.790 3.960 0.000 0.000 0.231 77 G C -1.161 173.798 174.900 0.099 0.000 1.334 77 G CA -0.586 44.572 45.100 0.097 0.000 1.137 77 G HN 0.704 nan 8.290 nan 0.000 0.482 78 E N 0.755 121.009 120.200 0.090 0.000 2.413 78 E HA 0.478 4.828 4.350 0.000 0.000 0.263 78 E C 0.987 177.660 176.600 0.123 0.000 1.015 78 E CA 0.117 56.572 56.400 0.092 0.000 0.916 78 E CB 0.729 30.474 29.700 0.074 0.000 0.947 78 E HN 1.108 nan 8.360 nan 0.000 0.440 79 A N 4.006 126.906 122.820 0.134 0.000 2.531 79 A HA -0.007 4.313 4.320 0.000 0.000 0.236 79 A C -0.181 177.508 177.584 0.174 0.000 1.062 79 A CA 0.417 52.561 52.037 0.178 0.000 0.760 79 A CB 0.316 19.436 19.000 0.200 0.000 0.995 79 A HN 0.688 nan 8.150 nan 0.000 0.501 80 Q N 0.386 120.303 119.800 0.195 0.000 2.297 80 Q HA 0.588 4.928 4.340 0.000 0.000 0.269 80 Q C -0.657 175.375 176.000 0.054 0.000 1.051 80 Q CA -0.717 55.157 55.803 0.119 0.000 0.869 80 Q CB 1.947 30.783 28.738 0.164 0.000 1.346 80 Q HN 0.780 nan 8.270 nan 0.000 0.457 81 R N -0.113 120.310 120.500 -0.130 0.000 2.711 81 R HA 0.419 4.759 4.340 0.000 0.000 0.284 81 R C -0.767 175.326 176.300 -0.345 0.000 0.968 81 R CA -0.771 55.187 56.100 -0.238 0.000 0.924 81 R CB 1.533 31.608 30.300 -0.375 0.000 1.162 81 R HN 0.638 nan 8.270 nan 0.000 0.465 82 C N 3.952 123.137 119.300 -0.192 0.000 2.633 82 C HA 0.110 4.570 4.460 0.000 0.000 0.415 82 C C -1.017 173.800 174.990 -0.288 0.000 1.393 82 C CA -1.380 57.460 59.018 -0.296 0.000 1.700 82 C CB -0.065 27.756 27.740 0.136 0.000 2.541 82 C HN 0.669 nan 8.230 nan 0.000 0.603 83 P HA -0.108 nan 4.420 nan 0.000 0.221 83 P C 1.529 178.771 177.300 -0.097 0.000 1.145 83 P CA 1.642 64.625 63.100 -0.195 0.000 0.795 83 P CB 0.166 31.775 31.700 -0.152 0.000 0.775 84 S N -1.390 114.269 115.700 -0.068 0.000 2.444 84 S HA -0.048 4.422 4.470 0.000 0.000 0.223 84 S C 1.837 176.421 174.600 -0.027 0.000 1.054 84 S CA 0.945 59.127 58.200 -0.032 0.000 0.947 84 S CB -0.860 62.333 63.200 -0.012 0.000 0.850 84 S HN 0.336 nan 8.310 nan 0.000 0.527 85 C N 0.078 119.368 119.300 -0.017 0.000 3.070 85 C HA 0.732 5.192 4.460 0.000 0.000 0.280 85 C C 1.933 176.907 174.990 -0.026 0.000 1.264 85 C CA 0.154 59.166 59.018 -0.010 0.000 1.690 85 C CB -0.537 27.209 27.740 0.010 0.000 2.049 85 C HN 0.905 nan 8.230 nan 0.000 0.636 86 G N 1.725 110.488 108.800 -0.061 0.000 2.184 86 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 86 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 86 G C 0.277 175.079 174.900 -0.164 0.000 0.975 86 G CA 1.096 46.122 45.100 -0.123 0.000 0.642 86 G HN 1.371 nan 8.290 nan 0.000 0.536 87 T N -0.468 114.057 114.554 -0.049 0.000 2.940 87 T HA 0.434 4.784 4.350 0.000 0.000 0.309 87 T C 0.462 175.077 174.700 -0.140 0.000 1.056 87 T CA 0.304 62.376 62.100 -0.047 0.000 1.137 87 T CB 0.608 69.432 68.868 -0.073 0.000 0.976 87 T HN 0.412 nan 8.240 nan 0.000 0.547 88 H N 1.784 120.744 119.070 -0.183 0.000 2.525 88 H HA 0.519 5.075 4.556 0.000 0.000 0.339 88 H C -0.870 174.280 175.328 -0.297 0.000 1.109 88 H CA -0.112 55.866 56.048 -0.117 0.000 1.352 88 H CB 0.462 30.187 29.762 -0.062 0.000 1.461 88 H HN 0.677 nan 8.280 nan 0.000 0.533 89 Y N 0.377 120.799 120.300 0.204 0.000 2.492 89 Y HA 0.368 4.918 4.550 0.000 0.000 0.346 89 Y C -0.143 175.851 175.900 0.158 0.000 0.997 89 Y CA -0.986 57.217 58.100 0.172 0.000 1.025 89 Y CB 2.046 40.629 38.460 0.205 0.000 1.263 89 Y HN 0.456 nan 8.280 nan 0.000 0.454 90 K N 2.584 123.144 120.400 0.266 0.000 2.482 90 K HA 0.524 4.844 4.320 0.000 0.000 0.251 90 K C -1.858 174.838 176.600 0.159 0.000 0.936 90 K CA -0.863 55.537 56.287 0.189 0.000 0.791 90 K CB 1.659 34.237 32.500 0.131 0.000 1.213 90 K HN 0.637 nan 8.250 nan 0.000 0.428 91 L N 4.717 126.028 121.223 0.146 0.000 2.380 91 L HA 0.262 4.602 4.340 0.000 0.000 0.273 91 L C -0.665 176.266 176.870 0.100 0.000 1.138 91 L CA 0.071 54.981 54.840 0.117 0.000 0.832 91 L CB 1.388 43.517 42.059 0.116 0.000 1.124 91 L HN 0.424 nan 8.230 nan 0.000 0.454 92 V N 4.740 124.706 119.914 0.086 0.000 2.320 92 V HA 0.580 4.700 4.120 0.000 0.000 0.268 92 V C -2.409 173.738 176.094 0.087 0.000 1.021 92 V CA -1.487 60.859 62.300 0.078 0.000 0.813 92 V CB 0.444 32.305 31.823 0.062 0.000 1.054 92 V HN 0.693 nan 8.190 nan 0.000 0.444 93 P HA 0.228 nan 4.420 nan 0.000 0.271 93 P C -0.007 177.435 177.300 0.237 0.000 1.244 93 P CA 0.482 63.698 63.100 0.194 0.000 0.793 93 P CB 0.283 32.182 31.700 0.331 0.000 0.984 94 H N -1.807 117.274 119.070 0.019 0.000 2.779 94 H HA -0.227 4.329 4.556 0.000 0.000 0.328 94 H C 1.164 176.500 175.328 0.013 0.000 1.197 94 H CA 1.442 57.499 56.048 0.014 0.000 1.137 94 H CB -1.166 28.604 29.762 0.013 0.000 1.035 94 H HN 0.530 nan 8.280 nan 0.000 0.769 95 Q N -2.052 117.848 119.800 0.167 0.000 3.105 95 Q HA -0.222 4.118 4.340 0.000 0.000 0.257 95 Q C 1.727 177.776 176.000 0.083 0.000 2.353 95 Q CA 2.563 58.432 55.803 0.112 0.000 0.783 95 Q CB -1.418 27.376 28.738 0.093 0.000 1.713 95 Q HN 1.036 nan 8.270 nan 0.000 0.501 96 L N -2.151 119.114 121.223 0.070 0.000 3.572 96 L HA -0.319 4.021 4.340 0.000 0.000 0.053 96 L C -0.050 176.856 176.870 0.060 0.000 4.349 96 L CA 2.577 57.421 54.840 0.006 0.000 0.629 96 L CB -1.496 40.512 42.059 -0.086 0.000 3.504 96 L HN 1.075 nan 8.230 nan 0.000 0.812 97 A N 0.571 123.436 122.820 0.074 0.000 2.350 97 A HA 0.428 4.748 4.320 0.000 0.000 0.293 97 A C 0.144 177.841 177.584 0.189 0.000 1.231 97 A CA 0.011 52.109 52.037 0.101 0.000 0.883 97 A CB -0.354 18.697 19.000 0.085 0.000 1.133 97 A HN 0.540 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.086 119.070 0.027 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.063 56.048 0.025 0.000 1.023 98 H CB 0.000 29.775 29.762 0.022 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496