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 3d5d_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.680 176.600 0.134 0.000 0.988 11 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 11 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 12 F N 1.709 121.643 119.950 -0.026 0.000 2.541 12 F HA 0.300 4.827 4.527 0.000 0.000 0.325 12 F C 0.565 176.354 175.800 -0.019 0.000 1.230 12 F CA -0.742 57.239 58.000 -0.032 0.000 0.929 12 F CB -0.595 38.383 39.000 -0.037 0.000 1.545 12 F HN 0.423 nan 8.300 nan 0.000 0.482 13 R N 1.086 121.490 120.500 -0.160 0.000 2.122 13 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 13 R C 1.834 178.142 176.300 0.014 0.000 1.129 13 R CA 2.363 58.397 56.100 -0.111 0.000 0.925 13 R CB -0.775 29.466 30.300 -0.098 0.000 0.850 13 R HN 0.347 nan 8.270 nan 0.000 0.431 14 V N 1.535 121.469 119.914 0.033 0.000 2.313 14 V HA -0.355 3.765 4.120 -0.000 0.000 0.253 14 V C 2.387 178.524 176.094 0.072 0.000 1.070 14 V CA 2.151 64.484 62.300 0.055 0.000 1.057 14 V CB -0.749 31.115 31.823 0.068 0.000 0.653 14 V HN 0.381 nan 8.190 nan 0.000 0.450 15 R N 0.432 120.995 120.500 0.105 0.000 2.112 15 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 15 R C 2.183 178.540 176.300 0.096 0.000 1.137 15 R CA 1.846 58.007 56.100 0.101 0.000 0.944 15 R CB -0.747 29.641 30.300 0.146 0.000 0.857 15 R HN 0.576 nan 8.270 nan 0.000 0.435 16 N N 0.760 119.541 118.700 0.135 0.000 2.289 16 N HA -0.175 4.566 4.740 -0.000 0.000 0.184 16 N C 1.793 177.337 175.510 0.056 0.000 1.016 16 N CA 0.970 54.080 53.050 0.100 0.000 0.872 16 N CB -0.272 38.280 38.487 0.108 0.000 0.973 16 N HN 0.322 nan 8.380 nan 0.000 0.433 17 R N 1.613 122.142 120.500 0.048 0.000 2.070 17 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 17 R C 1.936 178.257 176.300 0.034 0.000 1.138 17 R CA 1.454 57.575 56.100 0.035 0.000 0.936 17 R CB -0.180 30.140 30.300 0.033 0.000 0.839 17 R HN 0.135 nan 8.270 nan 0.000 0.429 18 I N -0.431 120.162 120.570 0.038 0.000 3.111 18 I HA -0.045 4.125 4.170 -0.000 0.000 0.272 18 I C 1.328 177.461 176.117 0.025 0.000 1.268 18 I CA 0.976 62.296 61.300 0.034 0.000 1.467 18 I CB -0.815 37.209 38.000 0.041 0.000 1.087 18 I HN 0.190 nan 8.210 nan 0.000 0.467 19 K N 1.561 121.976 120.400 0.026 0.000 2.360 19 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 19 K C 1.672 178.282 176.600 0.017 0.000 1.046 19 K CA 0.882 57.180 56.287 0.019 0.000 0.945 19 K CB 0.052 32.567 32.500 0.025 0.000 0.750 19 K HN 0.406 nan 8.250 nan 0.000 0.464 20 R N -0.735 119.777 120.500 0.020 0.000 2.397 20 R HA 0.104 4.444 4.340 -0.000 0.000 0.241 20 R C 1.390 177.699 176.300 0.015 0.000 0.914 20 R CA 0.049 56.158 56.100 0.016 0.000 1.071 20 R CB 0.545 30.855 30.300 0.016 0.000 1.116 20 R HN 0.032 nan 8.270 nan 0.000 0.524 21 T N -0.240 114.324 114.554 0.018 0.000 2.623 21 T HA 0.079 4.429 4.350 -0.000 0.000 0.254 21 T C 1.151 175.860 174.700 0.016 0.000 1.075 21 T CA 1.457 63.568 62.100 0.018 0.000 1.177 21 T CB 0.032 68.914 68.868 0.024 0.000 0.869 21 T HN 0.502 nan 8.240 nan 0.000 0.403 22 G N -0.168 108.641 108.800 0.016 0.000 3.255 22 G HA2 0.565 4.525 3.960 -0.000 0.000 0.161 22 G HA3 0.565 4.525 3.960 -0.000 0.000 0.161 22 G C -0.971 173.937 174.900 0.013 0.000 1.173 22 G CA -0.612 44.496 45.100 0.014 0.000 1.106 22 G HN 0.209 nan 8.290 nan 0.000 0.650 23 R N -0.789 119.720 120.500 0.014 0.000 2.943 23 R HA 0.685 5.025 4.340 -0.000 0.000 0.246 23 R C -0.516 175.793 176.300 0.014 0.000 1.201 23 R CA -0.864 55.243 56.100 0.011 0.000 1.056 23 R CB 1.167 31.474 30.300 0.010 0.000 1.243 23 R HN 0.485 nan 8.270 nan 0.000 0.498 24 L N 1.241 122.471 121.223 0.011 0.000 3.634 24 L HA -0.245 4.095 4.340 -0.000 0.000 0.647 24 L C 0.141 177.020 176.870 0.014 0.000 1.199 24 L CA 0.252 55.100 54.840 0.014 0.000 1.027 24 L CB -1.352 40.720 42.059 0.021 0.000 1.511 24 L HN 0.627 nan 8.230 nan 0.000 0.855 25 R N 2.317 122.817 120.500 0.000 0.000 2.582 25 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 25 R C -0.064 176.219 176.300 -0.029 0.000 1.078 25 R CA -0.661 55.429 56.100 -0.016 0.000 1.127 25 R CB 0.843 31.126 30.300 -0.030 0.000 1.038 25 R HN 0.486 nan 8.270 nan 0.000 0.500 26 L N 3.622 124.800 121.223 -0.075 0.000 2.506 26 L HA 0.262 4.602 4.340 -0.000 0.000 0.247 26 L C -0.835 175.919 176.870 -0.193 0.000 1.141 26 L CA -0.315 54.469 54.840 -0.093 0.000 0.973 26 L CB 1.278 43.313 42.059 -0.041 0.000 1.319 26 L HN 0.717 nan 8.230 nan 0.000 0.455 27 S N 1.718 117.359 115.700 -0.098 0.000 2.507 27 S HA 0.063 4.533 4.470 -0.000 0.000 0.299 27 S C 0.391 174.996 174.600 0.007 0.000 1.214 27 S CA -0.225 57.936 58.200 -0.065 0.000 1.137 27 S CB 0.439 63.627 63.200 -0.020 0.000 1.009 27 S HN 0.341 nan 8.310 nan 0.000 0.512 28 V N 5.902 125.806 119.914 -0.016 0.000 2.154 28 V HA 0.215 4.335 4.120 -0.000 0.000 0.265 28 V C -0.133 176.147 176.094 0.310 0.000 1.293 28 V CA -0.538 61.836 62.300 0.123 0.000 1.205 28 V CB -1.063 30.812 31.823 0.086 0.000 1.306 28 V HN 0.778 nan 8.190 nan 0.000 0.479 29 F N 4.766 124.841 119.950 0.208 0.000 2.467 29 F HA 0.617 5.144 4.527 -0.000 0.000 0.362 29 F C 0.597 176.601 175.800 0.340 0.000 1.090 29 F CA -0.565 57.623 58.000 0.312 0.000 1.202 29 F CB 0.512 39.601 39.000 0.149 0.000 1.113 29 F HN 0.505 nan 8.300 nan 0.000 0.541 30 R N 4.084 124.357 120.500 -0.377 0.000 2.621 30 R HA 0.580 4.920 4.340 -0.000 0.000 0.292 30 R C -0.856 175.131 176.300 -0.520 0.000 0.969 30 R CA -0.781 55.111 56.100 -0.348 0.000 0.887 30 R CB 1.335 31.407 30.300 -0.380 0.000 1.180 30 R HN 0.530 nan 8.270 nan 0.000 0.450 31 S N 1.659 117.271 115.700 -0.146 0.000 2.671 31 S HA 0.292 4.762 4.470 -0.000 0.000 0.272 31 S C 0.965 175.547 174.600 -0.029 0.000 1.174 31 S CA -0.911 57.264 58.200 -0.043 0.000 1.004 31 S CB 0.321 63.606 63.200 0.141 0.000 1.077 31 S HN 0.673 nan 8.310 nan 0.000 0.553 32 L N 1.070 122.311 121.223 0.030 0.000 2.456 32 L HA 0.129 4.469 4.340 -0.000 0.000 0.224 32 L C 2.103 179.005 176.870 0.052 0.000 1.148 32 L CA 0.919 55.773 54.840 0.024 0.000 0.825 32 L CB -0.196 41.887 42.059 0.040 0.000 0.937 32 L HN 0.560 nan 8.230 nan 0.000 0.450 33 K N -1.531 118.962 120.400 0.154 0.000 2.588 33 K HA 0.158 4.478 4.320 -0.000 0.000 0.216 33 K C 0.042 176.644 176.600 0.003 0.000 1.382 33 K CA 0.012 56.355 56.287 0.094 0.000 1.008 33 K CB 0.819 33.380 32.500 0.102 0.000 1.138 33 K HN 0.281 nan 8.250 nan 0.000 0.619 34 H N -0.419 118.609 119.070 -0.070 0.000 2.737 34 H HA 0.436 4.992 4.556 -0.000 0.000 0.358 34 H C -0.909 174.313 175.328 -0.178 0.000 1.187 34 H CA -1.049 54.907 56.048 -0.155 0.000 1.221 34 H CB 2.294 31.952 29.762 -0.174 0.000 1.799 34 H HN -0.058 nan 8.280 nan 0.000 0.568 35 I N 1.719 122.194 120.570 -0.158 0.000 2.605 35 I HA 0.149 4.319 4.170 -0.000 0.000 0.276 35 I C -1.731 174.335 176.117 -0.085 0.000 1.161 35 I CA -0.365 60.888 61.300 -0.079 0.000 1.064 35 I CB -0.073 37.889 38.000 -0.062 0.000 1.238 35 I HN 0.330 nan 8.210 nan 0.000 0.487 36 Y N 5.480 125.875 120.300 0.159 0.000 2.309 36 Y HA 0.722 5.272 4.550 -0.000 0.000 0.327 36 Y C 0.754 176.739 175.900 0.142 0.000 1.172 36 Y CA -0.426 57.774 58.100 0.167 0.000 1.280 36 Y CB 1.279 39.877 38.460 0.229 0.000 1.234 36 Y HN 0.662 nan 8.280 nan 0.000 0.512 37 A N 3.286 126.247 122.820 0.235 0.000 2.375 37 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 37 A C -1.141 176.519 177.584 0.127 0.000 1.160 37 A CA -0.857 51.277 52.037 0.161 0.000 0.747 37 A CB 0.609 19.682 19.000 0.121 0.000 1.170 37 A HN 0.747 nan 8.150 nan 0.000 0.458 38 Q N 1.779 121.639 119.800 0.100 0.000 2.353 38 Q HA 0.564 4.904 4.340 -0.000 0.000 0.268 38 Q C -0.642 175.378 176.000 0.033 0.000 1.045 38 Q CA -0.476 55.364 55.803 0.062 0.000 0.811 38 Q CB 2.460 31.224 28.738 0.045 0.000 1.305 38 Q HN 0.597 nan 8.270 nan 0.000 0.447 39 I N 3.905 124.493 120.570 0.029 0.000 2.276 39 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 39 I C -0.556 175.565 176.117 0.007 0.000 1.109 39 I CA -0.122 61.189 61.300 0.019 0.000 1.229 39 I CB -0.437 37.579 38.000 0.027 0.000 1.452 39 I HN 0.648 nan 8.210 nan 0.000 0.497 40 I N 4.114 124.681 120.570 -0.005 0.000 2.321 40 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 40 I C 0.136 176.246 176.117 -0.012 0.000 0.998 40 I CA -0.592 60.701 61.300 -0.013 0.000 1.227 40 I CB 1.726 39.711 38.000 -0.026 0.000 1.368 40 I HN 0.329 nan 8.210 nan 0.000 0.466 41 D N 5.586 125.981 120.400 -0.009 0.000 2.249 41 D HA 0.201 4.841 4.640 -0.000 0.000 0.246 41 D C -0.353 175.940 176.300 -0.011 0.000 1.114 41 D CA -0.150 53.846 54.000 -0.006 0.000 0.854 41 D CB 0.954 41.753 40.800 -0.002 0.000 1.132 41 D HN 0.343 nan 8.370 nan 0.000 0.461 42 D N 1.398 121.791 120.400 -0.011 0.000 2.393 42 D HA 0.145 4.785 4.640 -0.000 0.000 0.246 42 D C 0.514 176.808 176.300 -0.010 0.000 1.275 42 D CA 0.065 54.057 54.000 -0.014 0.000 0.979 42 D CB 0.265 41.058 40.800 -0.011 0.000 1.101 42 D HN 0.590 nan 8.370 nan 0.000 0.505 43 E N -0.782 119.412 120.200 -0.011 0.000 3.070 43 E HA -0.334 4.016 4.350 -0.000 0.000 0.285 43 E C 0.179 176.774 176.600 -0.010 0.000 0.972 43 E CA 1.192 57.587 56.400 -0.008 0.000 0.915 43 E CB -0.671 29.027 29.700 -0.004 0.000 1.466 43 E HN 0.670 nan 8.360 nan 0.000 0.432 44 K N -3.753 116.639 120.400 -0.013 0.000 2.813 44 K HA 0.135 4.455 4.320 -0.000 0.000 0.172 44 K C 0.752 177.341 176.600 -0.018 0.000 2.133 44 K CA 0.025 56.303 56.287 -0.014 0.000 1.411 44 K CB -0.047 32.446 32.500 -0.010 0.000 2.404 44 K HN 0.595 nan 8.250 nan 0.000 0.565 45 G N 1.674 110.461 108.800 -0.021 0.000 2.638 45 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.269 45 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.269 45 G C -0.676 174.209 174.900 -0.025 0.000 1.141 45 G CA -0.085 44.998 45.100 -0.028 0.000 1.081 45 G HN 0.273 nan 8.290 nan 0.000 0.527 46 V N 0.339 120.240 119.914 -0.020 0.000 2.808 46 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 46 V C 0.420 176.506 176.094 -0.013 0.000 1.099 46 V CA -0.442 61.848 62.300 -0.016 0.000 0.920 46 V CB 2.281 34.098 31.823 -0.011 0.000 1.014 46 V HN 0.531 nan 8.190 nan 0.000 0.425 47 T N 5.205 119.753 114.554 -0.011 0.000 2.875 47 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 47 T C 0.490 175.192 174.700 0.004 0.000 0.995 47 T CA -0.240 61.857 62.100 -0.004 0.000 1.060 47 T CB 1.772 70.638 68.868 -0.003 0.000 0.967 47 T HN 0.334 nan 8.240 nan 0.000 0.476 48 L N 2.559 123.788 121.223 0.009 0.000 2.546 48 L HA 0.308 4.648 4.340 -0.000 0.000 0.185 48 L C 0.724 177.605 176.870 0.019 0.000 1.247 48 L CA 0.503 55.351 54.840 0.013 0.000 0.848 48 L CB -0.324 41.743 42.059 0.014 0.000 1.133 48 L HN 0.377 nan 8.230 nan 0.000 0.504 49 V N 1.335 121.264 119.914 0.025 0.000 2.304 49 V HA 0.249 4.369 4.120 -0.000 0.000 0.262 49 V C -0.188 175.931 176.094 0.041 0.000 1.061 49 V CA -0.429 61.890 62.300 0.031 0.000 0.872 49 V CB 0.204 32.047 31.823 0.034 0.000 1.077 49 V HN 0.412 nan 8.190 nan 0.000 0.480 50 S N 3.676 119.402 115.700 0.043 0.000 2.543 50 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 50 S C 0.109 174.751 174.600 0.071 0.000 1.125 50 S CA -0.401 57.836 58.200 0.061 0.000 1.098 50 S CB 1.193 64.427 63.200 0.056 0.000 1.063 50 S HN 0.848 nan 8.310 nan 0.000 0.493 51 A N 3.353 126.219 122.820 0.075 0.000 2.478 51 A HA 0.653 4.973 4.320 -0.000 0.000 0.327 51 A C 0.645 178.276 177.584 0.077 0.000 1.431 51 A CA -0.645 51.431 52.037 0.065 0.000 1.014 51 A CB -0.011 19.019 19.000 0.050 0.000 1.143 51 A HN 0.672 nan 8.150 nan 0.000 0.532 52 S N 0.807 116.556 115.700 0.082 0.000 2.633 52 S HA 0.389 4.859 4.470 -0.000 0.000 0.257 52 S C 1.316 175.878 174.600 -0.064 0.000 1.265 52 S CA 0.217 58.451 58.200 0.057 0.000 0.980 52 S CB 1.103 64.371 63.200 0.114 0.000 1.017 52 S HN 0.880 nan 8.310 nan 0.000 0.577 53 S N -1.037 114.533 115.700 -0.217 0.000 3.375 53 S HA 0.297 4.767 4.470 -0.000 0.000 0.178 53 S C 1.243 175.732 174.600 -0.185 0.000 0.868 53 S CA -0.384 57.696 58.200 -0.200 0.000 1.129 53 S CB -0.771 62.276 63.200 -0.253 0.000 1.035 53 S HN 0.420 nan 8.310 nan 0.000 0.840 54 L N 2.157 123.224 121.223 -0.259 0.000 2.549 54 L HA 0.201 4.541 4.340 -0.000 0.000 0.229 54 L C 1.684 178.528 176.870 -0.044 0.000 1.158 54 L CA 1.272 55.959 54.840 -0.255 0.000 0.842 54 L CB -1.602 39.999 42.059 -0.764 0.000 0.952 54 L HN 0.564 nan 8.230 nan 0.000 0.452 55 A N -1.535 121.283 122.820 -0.003 0.000 2.684 55 A HA 0.296 4.616 4.320 -0.000 0.000 0.288 55 A C 1.230 178.854 177.584 0.067 0.000 1.337 55 A CA 0.050 52.156 52.037 0.116 0.000 0.946 55 A CB 0.103 19.286 19.000 0.305 0.000 1.093 55 A HN 0.276 nan 8.150 nan 0.000 0.543 56 L N -2.053 119.176 121.223 0.011 0.000 3.358 56 L HA 0.517 4.857 4.340 -0.000 0.000 0.169 56 L C 1.190 178.060 176.870 0.000 0.000 1.158 56 L CA 1.420 56.267 54.840 0.011 0.000 0.861 56 L CB 0.139 42.197 42.059 -0.002 0.000 1.597 56 L HN 0.194 nan 8.230 nan 0.000 0.580 57 K N -1.763 118.625 120.400 -0.019 0.000 2.765 57 K HA 0.148 4.468 4.320 -0.000 0.000 0.168 57 K C -0.150 176.430 176.600 -0.033 0.000 1.849 57 K CA -0.157 56.119 56.287 -0.019 0.000 1.350 57 K CB 0.196 32.691 32.500 -0.010 0.000 2.021 57 K HN 0.101 nan 8.250 nan 0.000 0.603 58 L N 3.857 125.054 121.223 -0.044 0.000 2.473 58 L HA -0.036 4.304 4.340 -0.000 0.000 0.280 58 L C 1.123 177.957 176.870 -0.060 0.000 1.266 58 L CA 0.849 55.660 54.840 -0.050 0.000 0.824 58 L CB 0.088 42.113 42.059 -0.056 0.000 1.091 58 L HN 0.290 nan 8.230 nan 0.000 0.534 59 K N 0.270 120.637 120.400 -0.055 0.000 3.065 59 K HA 0.366 4.686 4.320 -0.000 0.000 0.355 59 K C 0.373 176.927 176.600 -0.076 0.000 1.026 59 K CA 0.124 56.378 56.287 -0.056 0.000 1.177 59 K CB -0.463 32.010 32.500 -0.045 0.000 1.076 59 K HN 0.628 nan 8.250 nan 0.000 0.456 60 G N 0.426 109.184 108.800 -0.070 0.000 4.465 60 G HA2 0.203 4.163 3.960 -0.000 0.000 0.330 60 G HA3 0.203 4.163 3.960 -0.000 0.000 0.330 60 G C -1.330 173.527 174.900 -0.071 0.000 1.475 60 G CA -0.540 44.511 45.100 -0.082 0.000 0.955 60 G HN 0.662 nan 8.290 nan 0.000 0.516 61 N N 1.731 120.386 118.700 -0.076 0.000 2.751 61 N HA 0.068 4.808 4.740 -0.000 0.000 0.234 61 N C 1.636 177.102 175.510 -0.073 0.000 1.403 61 N CA -0.485 52.525 53.050 -0.066 0.000 0.747 61 N CB 0.442 38.897 38.487 -0.054 0.000 1.326 61 N HN 0.357 nan 8.380 nan 0.000 0.532 62 K N -0.752 119.598 120.400 -0.082 0.000 2.067 62 K HA -0.353 3.967 4.320 -0.000 0.000 0.226 62 K C 1.506 178.058 176.600 -0.080 0.000 1.046 62 K CA 2.782 59.017 56.287 -0.087 0.000 0.967 62 K CB -1.443 31.007 32.500 -0.084 0.000 0.749 62 K HN 0.479 nan 8.250 nan 0.000 0.456 63 T N -0.448 114.060 114.554 -0.077 0.000 2.622 63 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 63 T C 1.881 176.544 174.700 -0.062 0.000 1.047 63 T CA 1.525 63.579 62.100 -0.077 0.000 1.159 63 T CB -0.471 68.346 68.868 -0.085 0.000 0.863 63 T HN 0.284 nan 8.240 nan 0.000 0.422 64 E N 0.913 121.079 120.200 -0.057 0.000 2.085 64 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 64 E C 2.357 178.931 176.600 -0.044 0.000 0.994 64 E CA 0.894 57.266 56.400 -0.046 0.000 0.801 64 E CB -0.913 28.761 29.700 -0.043 0.000 0.743 64 E HN 0.393 nan 8.360 nan 0.000 0.453 65 V N 0.785 120.666 119.914 -0.054 0.000 2.332 65 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 65 V C 2.225 178.292 176.094 -0.045 0.000 1.055 65 V CA 1.804 64.070 62.300 -0.056 0.000 1.038 65 V CB -0.926 30.849 31.823 -0.080 0.000 0.651 65 V HN 0.372 nan 8.190 nan 0.000 0.450 66 A N 0.228 123.021 122.820 -0.045 0.000 1.940 66 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 66 A C 2.358 179.939 177.584 -0.006 0.000 1.176 66 A CA 2.051 54.074 52.037 -0.024 0.000 0.631 66 A CB -0.447 18.536 19.000 -0.028 0.000 0.814 66 A HN 0.599 nan 8.150 nan 0.000 0.446 67 R N -0.702 119.788 120.500 -0.015 0.000 2.061 67 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 67 R C 2.433 178.731 176.300 -0.002 0.000 1.140 67 R CA 1.569 57.664 56.100 -0.007 0.000 0.940 67 R CB -0.525 29.765 30.300 -0.016 0.000 0.839 67 R HN 0.652 nan 8.270 nan 0.000 0.429 68 Q N 0.459 120.252 119.800 -0.011 0.000 2.181 68 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 68 Q C 2.226 178.224 176.000 -0.002 0.000 0.980 68 Q CA 1.390 57.188 55.803 -0.009 0.000 0.862 68 Q CB -0.116 28.612 28.738 -0.018 0.000 0.905 68 Q HN 0.194 nan 8.270 nan 0.000 0.429 69 V N 0.191 120.103 119.914 -0.003 0.000 2.591 69 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 69 V C 1.924 178.035 176.094 0.028 0.000 1.053 69 V CA 1.892 64.196 62.300 0.007 0.000 1.068 69 V CB -0.444 31.377 31.823 -0.002 0.000 0.689 69 V HN 0.451 nan 8.190 nan 0.000 0.462 70 G N 0.109 108.928 108.800 0.033 0.000 2.418 70 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 70 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 70 G C 1.664 176.588 174.900 0.039 0.000 1.158 70 G CA 0.803 45.933 45.100 0.049 0.000 0.771 70 G HN 0.524 nan 8.290 nan 0.000 0.545 71 R N 0.569 121.084 120.500 0.025 0.000 2.115 71 R HA 0.121 4.461 4.340 -0.000 0.000 0.230 71 R C 2.985 179.298 176.300 0.021 0.000 1.111 71 R CA 0.904 57.016 56.100 0.020 0.000 0.976 71 R CB -0.364 29.943 30.300 0.012 0.000 0.870 71 R HN 0.331 nan 8.270 nan 0.000 0.445 72 A N 1.701 124.534 122.820 0.020 0.000 1.908 72 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 72 A C 2.198 179.799 177.584 0.028 0.000 1.181 72 A CA 1.250 53.300 52.037 0.021 0.000 0.627 72 A CB -0.578 18.433 19.000 0.019 0.000 0.818 72 A HN 0.173 nan 8.150 nan 0.000 0.445 73 L N -0.820 120.425 121.223 0.038 0.000 2.012 73 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 73 L C 3.143 180.036 176.870 0.038 0.000 1.073 73 L CA 1.164 56.031 54.840 0.044 0.000 0.748 73 L CB -0.706 41.389 42.059 0.060 0.000 0.891 73 L HN 0.452 nan 8.230 nan 0.000 0.431 74 A N 0.191 123.032 122.820 0.035 0.000 1.859 74 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 74 A C 2.170 179.768 177.584 0.023 0.000 1.198 74 A CA 2.096 54.151 52.037 0.029 0.000 0.629 74 A CB -0.655 18.360 19.000 0.025 0.000 0.830 74 A HN 0.496 nan 8.150 nan 0.000 0.446 75 E N -0.206 120.006 120.200 0.020 0.000 2.058 75 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 75 E C 2.094 178.705 176.600 0.017 0.000 0.997 75 E CA 1.651 58.061 56.400 0.017 0.000 0.801 75 E CB -0.228 29.481 29.700 0.014 0.000 0.746 75 E HN 0.665 nan 8.360 nan 0.000 0.450 76 K N 0.489 120.901 120.400 0.020 0.000 2.167 76 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 76 K C 2.157 178.770 176.600 0.021 0.000 1.052 76 K CA 0.862 57.161 56.287 0.020 0.000 0.956 76 K CB -0.015 32.499 32.500 0.023 0.000 0.735 76 K HN 0.034 nan 8.250 nan 0.000 0.451 77 A N 1.841 124.676 122.820 0.025 0.000 1.841 77 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 77 A C 2.150 179.747 177.584 0.021 0.000 1.195 77 A CA 1.116 53.168 52.037 0.025 0.000 0.611 77 A CB -0.792 18.227 19.000 0.032 0.000 0.835 77 A HN 0.134 nan 8.150 nan 0.000 0.443 78 L N -0.529 120.706 121.223 0.020 0.000 2.127 78 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 78 L C 3.046 179.925 176.870 0.014 0.000 1.089 78 L CA 0.916 55.766 54.840 0.016 0.000 0.757 78 L CB -0.719 41.349 42.059 0.015 0.000 0.899 78 L HN 0.487 nan 8.230 nan 0.000 0.434 79 A N 0.716 123.545 122.820 0.014 0.000 1.851 79 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 79 A C 2.134 179.725 177.584 0.012 0.000 1.195 79 A CA 1.545 53.589 52.037 0.012 0.000 0.622 79 A CB -0.837 18.171 19.000 0.012 0.000 0.831 79 A HN 0.390 nan 8.150 nan 0.000 0.444 80 L N -1.134 120.097 121.223 0.013 0.000 2.549 80 L HA 0.086 4.426 4.340 -0.000 0.000 0.229 80 L C 1.689 178.565 176.870 0.011 0.000 1.158 80 L CA 0.611 55.459 54.840 0.012 0.000 0.842 80 L CB -0.594 41.472 42.059 0.013 0.000 0.952 80 L HN 0.706 nan 8.230 nan 0.000 0.452 81 G N 0.004 108.812 108.800 0.012 0.000 2.141 81 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.231 81 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.231 81 G C 0.163 175.071 174.900 0.014 0.000 0.984 81 G CA -0.484 44.623 45.100 0.012 0.000 0.660 81 G HN 0.123 nan 8.290 nan 0.000 0.525 82 I N 0.233 120.813 120.570 0.016 0.000 2.474 82 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 82 I C 1.013 177.143 176.117 0.022 0.000 1.048 82 I CA 0.284 61.595 61.300 0.019 0.000 1.383 82 I CB 1.422 39.435 38.000 0.021 0.000 1.412 82 I HN 0.223 nan 8.210 nan 0.000 0.531 83 K N 3.010 123.424 120.400 0.022 0.000 2.601 83 K HA 0.030 4.350 4.320 -0.000 0.000 0.214 83 K C 0.368 176.984 176.600 0.027 0.000 1.628 83 K CA -0.157 56.145 56.287 0.024 0.000 1.036 83 K CB 0.627 33.138 32.500 0.019 0.000 1.352 83 K HN 0.508 nan 8.250 nan 0.000 0.607 84 Q N 2.160 121.976 119.800 0.027 0.000 2.283 84 Q HA 0.022 4.362 4.340 -0.000 0.000 0.269 84 Q C -0.286 175.740 176.000 0.043 0.000 1.187 84 Q CA 0.357 56.178 55.803 0.030 0.000 0.922 84 Q CB 0.555 29.309 28.738 0.026 0.000 1.323 84 Q HN 0.049 nan 8.270 nan 0.000 0.432 85 V N 3.715 123.659 119.914 0.049 0.000 3.273 85 V HA 0.181 4.301 4.120 -0.000 0.000 0.379 85 V C 0.674 176.832 176.094 0.105 0.000 1.256 85 V CA 0.214 62.559 62.300 0.075 0.000 1.455 85 V CB -1.431 30.429 31.823 0.062 0.000 1.247 85 V HN 0.799 nan 8.190 nan 0.000 0.469 86 A N 1.154 124.025 122.820 0.084 0.000 2.535 86 A HA 0.273 4.593 4.320 -0.000 0.000 0.290 86 A C -0.277 177.382 177.584 0.125 0.000 1.270 86 A CA 0.048 52.139 52.037 0.090 0.000 0.937 86 A CB -0.632 18.399 19.000 0.050 0.000 1.096 86 A HN 0.494 nan 8.150 nan 0.000 0.534 87 F N 2.459 122.416 119.950 0.011 0.000 2.389 87 F HA 0.444 4.971 4.527 -0.000 0.000 0.337 87 F C 0.171 175.992 175.800 0.034 0.000 1.112 87 F CA -0.511 57.502 58.000 0.022 0.000 1.192 87 F CB 1.132 40.134 39.000 0.003 0.000 1.185 87 F HN 0.506 nan 8.300 nan 0.000 0.552 88 D N 4.929 124.802 120.400 -0.878 0.000 2.446 88 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 88 D C 0.861 176.733 176.300 -0.713 0.000 1.137 88 D CA -0.327 53.351 54.000 -0.537 0.000 0.890 88 D CB 0.681 41.304 40.800 -0.295 0.000 1.071 88 D HN 0.636 nan 8.370 nan 0.000 0.528 89 R N 2.218 122.573 120.500 -0.242 0.000 2.119 89 R HA -0.006 4.334 4.340 -0.000 0.000 0.246 89 R C 1.106 177.457 176.300 0.085 0.000 1.146 89 R CA 1.019 57.218 56.100 0.165 0.000 0.962 89 R CB -0.320 30.169 30.300 0.314 0.000 0.863 89 R HN 0.601 nan 8.270 nan 0.000 0.442 90 G N 1.856 110.645 108.800 -0.020 0.000 2.402 90 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.206 90 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.206 90 G C -2.017 172.701 174.900 -0.304 0.000 0.637 90 G CA -0.604 44.438 45.100 -0.096 0.000 0.974 90 G HN 0.127 nan 8.290 nan 0.000 0.308 91 P HA -0.162 nan 4.420 nan 0.000 0.020 91 P C -0.257 176.872 177.300 -0.286 0.000 0.552 91 P CA 1.458 64.449 63.100 -0.181 0.000 1.026 91 P CB -0.939 30.670 31.700 -0.152 0.000 1.877 92 Y N -0.943 119.424 120.300 0.113 0.000 2.524 92 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 92 Y C 0.827 176.818 175.900 0.151 0.000 1.005 92 Y CA -1.740 56.429 58.100 0.114 0.000 1.025 92 Y CB 1.804 40.331 38.460 0.112 0.000 1.275 92 Y HN -0.352 nan 8.280 nan 0.000 0.460 93 K N 2.084 122.674 120.400 0.317 0.000 2.285 93 K HA 0.126 4.446 4.320 -0.000 0.000 0.286 93 K C -1.125 175.641 176.600 0.277 0.000 1.072 93 K CA -0.362 56.072 56.287 0.245 0.000 0.913 93 K CB 0.024 32.618 32.500 0.157 0.000 1.067 93 K HN 0.551 nan 8.250 nan 0.000 0.479 94 Y N 5.295 125.696 120.300 0.169 0.000 2.781 94 Y HA 0.024 4.574 4.550 -0.000 0.000 0.365 94 Y C 0.045 176.035 175.900 0.150 0.000 1.291 94 Y CA 1.197 59.371 58.100 0.123 0.000 1.772 94 Y CB -0.205 38.286 38.460 0.051 0.000 1.361 94 Y HN 0.969 nan 8.280 nan 0.000 0.484 95 H N 1.804 120.689 119.070 -0.309 0.000 2.040 95 H HA 0.263 4.819 4.556 0.000 0.000 0.152 95 H C 1.126 176.310 175.328 -0.240 0.000 0.955 95 H CA 0.669 56.534 56.048 -0.304 0.000 0.849 95 H CB 0.049 29.735 29.762 -0.127 0.000 0.800 95 H HN 0.556 nan 8.280 nan 0.000 0.375 96 G N 0.533 109.133 108.800 -0.333 0.000 2.930 96 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 96 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 96 G C 0.912 175.690 174.900 -0.204 0.000 2.018 96 G CA 0.016 44.905 45.100 -0.352 0.000 0.751 96 G HN 0.208 nan 8.290 nan 0.000 0.770 97 R N 0.228 120.643 120.500 -0.142 0.000 2.061 97 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 97 R C 2.693 178.965 176.300 -0.046 0.000 1.140 97 R CA 1.851 57.888 56.100 -0.104 0.000 0.940 97 R CB -1.081 29.145 30.300 -0.122 0.000 0.839 97 R HN 0.351 nan 8.270 nan 0.000 0.429 98 V N 0.466 120.370 119.914 -0.017 0.000 2.660 98 V HA -0.281 3.839 4.120 -0.000 0.000 0.257 98 V C 2.244 178.448 176.094 0.182 0.000 1.088 98 V CA 2.055 64.434 62.300 0.131 0.000 1.106 98 V CB -0.723 31.236 31.823 0.226 0.000 0.686 98 V HN 0.283 nan 8.190 nan 0.000 0.481 99 K N 1.297 121.725 120.400 0.048 0.000 2.002 99 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 99 K C 2.272 178.902 176.600 0.050 0.000 1.048 99 K CA 1.736 58.020 56.287 -0.005 0.000 0.930 99 K CB -0.582 31.718 32.500 -0.335 0.000 0.714 99 K HN 0.529 nan 8.250 nan 0.000 0.438 100 A N 1.588 124.405 122.820 -0.006 0.000 2.019 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 100 A C 1.952 179.563 177.584 0.045 0.000 1.164 100 A CA 0.896 52.936 52.037 0.004 0.000 0.644 100 A CB -0.455 18.530 19.000 -0.026 0.000 0.805 100 A HN 0.263 nan 8.150 nan 0.000 0.449 101 L N -0.468 120.807 121.223 0.086 0.000 1.915 101 L HA -0.245 4.095 4.340 -0.000 0.000 0.225 101 L C 3.045 179.995 176.870 0.134 0.000 1.084 101 L CA 2.428 57.349 54.840 0.135 0.000 0.788 101 L CB -1.779 40.422 42.059 0.236 0.000 0.892 101 L HN 0.436 nan 8.230 nan 0.000 0.434 102 A N -1.002 121.909 122.820 0.151 0.000 1.978 102 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 102 A C 2.225 179.812 177.584 0.005 0.000 1.170 102 A CA 1.813 53.873 52.037 0.039 0.000 0.636 102 A CB -0.540 18.266 19.000 -0.324 0.000 0.810 102 A HN 0.590 nan 8.150 nan 0.000 0.448 103 E N -0.751 119.469 120.200 0.033 0.000 1.998 103 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 103 E C 2.180 178.794 176.600 0.024 0.000 1.003 103 E CA 1.065 57.486 56.400 0.035 0.000 0.829 103 E CB -0.489 29.241 29.700 0.049 0.000 0.777 103 E HN 0.470 nan 8.360 nan 0.000 0.460 104 G N 0.148 108.963 108.800 0.025 0.000 2.450 104 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 104 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 104 G C 1.525 176.440 174.900 0.025 0.000 1.130 104 G CA 0.981 46.093 45.100 0.019 0.000 0.760 104 G HN 0.416 nan 8.290 nan 0.000 0.557 105 A N 0.318 123.161 122.820 0.039 0.000 2.016 105 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 105 A C 2.401 180.006 177.584 0.036 0.000 1.162 105 A CA 1.164 53.228 52.037 0.046 0.000 0.662 105 A CB -0.155 18.890 19.000 0.074 0.000 0.812 105 A HN 0.348 nan 8.150 nan 0.000 0.450 106 R N -0.670 119.845 120.500 0.026 0.000 2.254 106 R HA 0.081 4.421 4.340 -0.000 0.000 0.195 106 R C 1.491 177.796 176.300 0.009 0.000 0.957 106 R CA 0.477 56.585 56.100 0.014 0.000 1.024 106 R CB 0.099 30.396 30.300 -0.004 0.000 0.952 106 R HN 0.397 nan 8.270 nan 0.000 0.484 107 E N 0.253 120.459 120.200 0.011 0.000 2.112 107 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 107 E C 1.056 177.661 176.600 0.009 0.000 0.979 107 E CA 0.925 57.330 56.400 0.008 0.000 0.814 107 E CB 0.032 29.736 29.700 0.007 0.000 0.762 107 E HN 0.303 nan 8.360 nan 0.000 0.460 108 G N 0.000 108.807 108.800 0.012 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.107 45.100 0.012 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925