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 2xsk_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSQITFNTTQ QGDXYTIIPE VTLTQSXLXR VQILSLREGS SGQSQTKQEK DATA SEQUENCE TLSLPANQPI ALTKLSLNIS PDDRVKIVVT VSDGQSLHLS QQWPP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 S N 3.138 118.835 115.700 -0.004 0.000 2.533 4 S HA 0.501 4.970 4.470 -0.003 0.000 0.282 4 S C 0.007 174.598 174.600 -0.015 0.000 1.304 4 S CA -0.195 57.997 58.200 -0.012 0.000 1.063 4 S CB 0.620 63.813 63.200 -0.012 0.000 0.881 4 S HN 0.820 nan 8.310 nan 0.000 0.493 5 Q N 1.649 121.433 119.800 -0.027 0.000 2.511 5 Q HA 0.680 5.018 4.340 -0.003 0.000 0.289 5 Q C -1.646 174.314 176.000 -0.066 0.000 1.021 5 Q CA -0.970 54.814 55.803 -0.031 0.000 0.785 5 Q CB 1.081 29.810 28.738 -0.015 0.000 1.472 5 Q HN 0.531 nan 8.270 nan 0.000 0.411 6 I N 2.025 122.546 120.570 -0.082 0.000 2.378 6 I HA 0.465 4.633 4.170 -0.003 0.000 0.291 6 I C -0.413 175.582 176.117 -0.202 0.000 0.992 6 I CA -0.563 60.632 61.300 -0.176 0.000 1.154 6 I CB 1.976 39.855 38.000 -0.202 0.000 1.315 6 I HN 0.838 nan 8.210 nan 0.000 0.448 7 T N 1.797 116.184 114.554 -0.279 0.000 2.930 7 T HA 0.672 5.020 4.350 -0.003 0.000 0.290 7 T C -0.746 173.714 174.700 -0.400 0.000 1.052 7 T CA -0.725 61.261 62.100 -0.191 0.000 1.017 7 T CB 1.712 70.549 68.868 -0.052 0.000 1.137 7 T HN 0.139 nan 8.240 nan 0.000 0.511 8 F N 1.397 121.374 119.950 0.044 0.000 2.427 8 F HA 0.466 4.988 4.527 -0.009 0.000 0.348 8 F C 0.165 175.949 175.800 -0.027 0.000 1.125 8 F CA -1.046 56.947 58.000 -0.011 0.000 0.989 8 F CB 1.576 40.584 39.000 0.015 0.000 1.165 8 F HN 0.426 nan 8.300 nan 0.000 0.442 9 N N 2.086 120.826 118.700 0.067 0.000 2.419 9 N HA 0.379 5.117 4.740 -0.003 0.000 0.264 9 N C -0.495 175.007 175.510 -0.013 0.000 1.031 9 N CA -0.264 52.806 53.050 0.032 0.000 0.951 9 N CB 1.499 39.985 38.487 -0.001 0.000 1.101 9 N HN 0.620 nan 8.380 nan 0.000 0.488 10 T N -1.706 112.859 114.554 0.019 0.000 2.886 10 T HA 0.750 5.098 4.350 -0.003 0.000 0.292 10 T C -0.054 174.673 174.700 0.044 0.000 1.012 10 T CA -0.845 61.253 62.100 -0.002 0.000 0.982 10 T CB 1.543 70.443 68.868 0.052 0.000 1.018 10 T HN 0.368 nan 8.240 nan 0.000 0.451 11 T N -0.076 114.488 114.554 0.016 0.000 2.916 11 T HA 0.703 5.051 4.350 -0.003 0.000 0.292 11 T C -1.086 173.566 174.700 -0.081 0.000 1.055 11 T CA -0.892 61.201 62.100 -0.011 0.000 1.009 11 T CB 2.292 71.143 68.868 -0.029 0.000 1.118 11 T HN 0.865 nan 8.240 nan 0.000 0.497 12 Q N 0.520 120.225 119.800 -0.158 0.000 2.305 12 Q HA 0.353 4.692 4.340 -0.003 0.000 0.271 12 Q C -1.620 174.231 176.000 -0.247 0.000 1.046 12 Q CA -0.534 55.043 55.803 -0.377 0.000 0.798 12 Q CB 2.001 30.431 28.738 -0.512 0.000 1.286 12 Q HN 0.747 nan 8.270 nan 0.000 0.435 13 Q N 2.613 122.264 119.800 -0.248 0.000 2.454 13 Q HA 0.375 4.713 4.340 -0.003 0.000 0.255 13 Q C 0.307 176.225 176.000 -0.137 0.000 1.034 13 Q CA 0.228 55.944 55.803 -0.145 0.000 0.736 13 Q CB 1.704 30.387 28.738 -0.091 0.000 1.210 13 Q HN 1.049 nan 8.270 nan 0.000 0.500 14 G N 3.651 112.381 108.800 -0.117 0.000 3.181 14 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.322 14 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.322 14 G C 0.040 174.894 174.900 -0.076 0.000 1.246 14 G CA 0.668 45.725 45.100 -0.072 0.000 0.989 14 G HN 0.562 nan 8.290 nan 0.000 0.607 18 T N 4.797 119.371 114.554 0.034 0.000 2.809 18 T HA 0.660 5.008 4.350 -0.003 0.000 0.296 18 T C -0.714 173.923 174.700 -0.104 0.000 1.015 18 T CA -0.394 61.686 62.100 -0.033 0.000 0.954 18 T CB 0.223 69.071 68.868 -0.034 0.000 0.950 18 T HN 0.275 nan 8.240 nan 0.000 0.450 19 I N 3.948 124.413 120.570 -0.175 0.000 2.355 19 I HA 0.451 4.619 4.170 -0.003 0.000 0.288 19 I C -0.255 175.786 176.117 -0.126 0.000 0.999 19 I CA -0.442 60.689 61.300 -0.282 0.000 1.163 19 I CB 1.301 38.954 38.000 -0.579 0.000 1.316 19 I HN 0.561 nan 8.210 nan 0.000 0.454 20 I N 8.294 128.816 120.570 -0.081 0.000 2.405 20 I HA 0.344 4.512 4.170 -0.003 0.000 0.280 20 I C -2.372 173.713 176.117 -0.053 0.000 1.027 20 I CA -1.867 59.403 61.300 -0.049 0.000 1.161 20 I CB 1.242 39.213 38.000 -0.048 0.000 1.300 20 I HN 0.251 nan 8.210 nan 0.000 0.463 21 P HA 0.104 nan 4.420 nan 0.000 0.271 21 P C -0.717 176.437 177.300 -0.244 0.000 1.220 21 P CA 0.045 62.979 63.100 -0.277 0.000 0.768 21 P CB 0.624 32.204 31.700 -0.201 0.000 0.848 22 E N 1.627 121.645 120.200 -0.304 0.000 2.227 22 E HA 0.504 4.852 4.350 -0.003 0.000 0.268 22 E C -1.004 175.478 176.600 -0.197 0.000 0.907 22 E CA -0.873 55.413 56.400 -0.190 0.000 0.786 22 E CB 2.792 32.411 29.700 -0.134 0.000 1.191 22 E HN 0.086 nan 8.360 nan 0.000 0.411 23 V N 2.105 121.940 119.914 -0.132 0.000 2.577 23 V HA 0.435 4.554 4.120 -0.003 0.000 0.303 23 V C -1.202 174.848 176.094 -0.073 0.000 1.042 23 V CA -0.210 62.024 62.300 -0.109 0.000 0.872 23 V CB 2.010 33.772 31.823 -0.102 0.000 0.998 23 V HN 0.673 nan 8.190 nan 0.000 0.423 24 T N 8.242 122.759 114.554 -0.061 0.000 2.792 24 T HA 0.678 5.026 4.350 -0.003 0.000 0.280 24 T C -0.637 174.043 174.700 -0.034 0.000 0.990 24 T CA -0.307 61.768 62.100 -0.042 0.000 0.960 24 T CB 1.202 70.049 68.868 -0.035 0.000 0.939 24 T HN 0.525 nan 8.240 nan 0.000 0.439 25 L N 2.267 123.473 121.223 -0.028 0.000 2.362 25 L HA 0.458 4.796 4.340 -0.003 0.000 0.271 25 L C 1.788 178.649 176.870 -0.015 0.000 1.002 25 L CA -1.016 53.811 54.840 -0.021 0.000 0.818 25 L CB 2.052 44.097 42.059 -0.022 0.000 1.298 25 L HN 0.799 nan 8.230 nan 0.000 0.420 26 T N -2.233 112.315 114.554 -0.011 0.000 2.942 26 T HA 0.051 4.399 4.350 -0.003 0.000 0.265 26 T C 0.617 175.314 174.700 -0.006 0.000 1.062 26 T CA 0.534 62.630 62.100 -0.007 0.000 1.139 26 T CB 0.109 68.975 68.868 -0.004 0.000 0.883 26 T HN 0.440 nan 8.240 nan 0.000 0.468 27 Q N 1.690 121.486 119.800 -0.007 0.000 2.375 27 Q HA 0.541 4.879 4.340 -0.003 0.000 0.271 27 Q C -0.281 175.715 176.000 -0.008 0.000 1.074 27 Q CA -0.515 55.285 55.803 -0.005 0.000 0.808 27 Q CB 2.322 31.058 28.738 -0.003 0.000 1.327 27 Q HN 0.518 nan 8.270 nan 0.000 0.441 33 V N 4.956 124.856 119.914 -0.022 0.000 2.347 33 V HA 0.378 4.496 4.120 -0.003 0.000 0.280 33 V C -0.211 175.873 176.094 -0.016 0.000 1.021 33 V CA -0.519 61.764 62.300 -0.029 0.000 0.847 33 V CB 1.576 33.381 31.823 -0.031 0.000 0.990 33 V HN 0.662 nan 8.190 nan 0.000 0.444 34 Q N 5.004 124.794 119.800 -0.016 0.000 2.316 34 Q HA 0.713 5.051 4.340 -0.003 0.000 0.264 34 Q C -1.184 174.825 176.000 0.015 0.000 0.987 34 Q CA -0.466 55.339 55.803 0.002 0.000 0.852 34 Q CB 2.834 31.576 28.738 0.008 0.000 1.287 34 Q HN 0.670 nan 8.270 nan 0.000 0.448 35 I N 3.246 123.831 120.570 0.026 0.000 2.468 35 I HA 0.255 4.424 4.170 -0.003 0.000 0.284 35 I C -1.289 174.857 176.117 0.048 0.000 1.038 35 I CA -0.790 60.538 61.300 0.047 0.000 1.083 35 I CB 1.519 39.546 38.000 0.044 0.000 1.223 35 I HN 0.366 nan 8.210 nan 0.000 0.443 36 L N 7.528 128.787 121.223 0.060 0.000 2.280 36 L HA 0.643 4.981 4.340 -0.003 0.000 0.287 36 L C -0.037 176.867 176.870 0.057 0.000 1.023 36 L CA 0.143 55.013 54.840 0.050 0.000 0.819 36 L CB 1.277 43.364 42.059 0.046 0.000 1.212 36 L HN 0.634 nan 8.230 nan 0.000 0.420 37 S N 5.209 120.936 115.700 0.046 0.000 2.482 37 S HA 0.842 5.311 4.470 -0.003 0.000 0.303 37 S C -0.937 173.684 174.600 0.035 0.000 1.091 37 S CA -0.773 57.455 58.200 0.046 0.000 1.057 37 S CB 1.824 65.049 63.200 0.043 0.000 1.031 37 S HN 0.731 nan 8.310 nan 0.000 0.485 38 L N 2.086 123.330 121.223 0.034 0.000 2.436 38 L HA 0.678 5.016 4.340 -0.003 0.000 0.268 38 L C -0.741 176.142 176.870 0.021 0.000 0.974 38 L CA -0.484 54.369 54.840 0.022 0.000 0.826 38 L CB 2.014 44.082 42.059 0.014 0.000 1.291 38 L HN 0.959 nan 8.230 nan 0.000 0.406 39 R N 3.624 124.134 120.500 0.017 0.000 2.513 39 R HA 0.526 4.865 4.340 -0.003 0.000 0.301 39 R C -1.309 174.995 176.300 0.007 0.000 0.968 39 R CA -0.430 55.678 56.100 0.014 0.000 0.872 39 R CB 1.569 31.883 30.300 0.023 0.000 1.177 39 R HN 0.787 nan 8.270 nan 0.000 0.444 40 E N 2.616 122.815 120.200 -0.001 0.000 2.255 40 E HA 0.265 4.613 4.350 -0.003 0.000 0.245 40 E C -0.262 176.337 176.600 -0.003 0.000 0.909 40 E CA -0.532 55.867 56.400 -0.002 0.000 0.747 40 E CB 1.896 31.592 29.700 -0.007 0.000 1.215 40 E HN 0.798 nan 8.360 nan 0.000 0.424 41 G N 0.556 109.358 108.800 0.003 0.000 2.531 41 G HA2 0.094 4.053 3.960 -0.003 0.000 0.281 41 G HA3 0.094 4.053 3.960 -0.003 0.000 0.281 41 G C 0.758 175.660 174.900 0.004 0.000 1.382 41 G CA -0.362 44.741 45.100 0.006 0.000 1.045 41 G HN 0.360 nan 8.290 nan 0.000 0.533 42 S N -0.704 114.999 115.700 0.006 0.000 2.395 42 S HA -0.048 4.420 4.470 -0.003 0.000 0.225 42 S C 2.099 176.702 174.600 0.005 0.000 1.027 42 S CA 1.299 59.502 58.200 0.004 0.000 0.965 42 S CB 0.033 63.236 63.200 0.005 0.000 0.812 42 S HN 0.758 nan 8.310 nan 0.000 0.482 43 S N -0.029 115.675 115.700 0.007 0.000 2.749 43 S HA 0.604 5.073 4.470 -0.003 0.000 0.246 43 S C 0.257 174.861 174.600 0.007 0.000 1.023 43 S CA -0.141 58.063 58.200 0.007 0.000 1.012 43 S CB 0.897 64.102 63.200 0.007 0.000 0.942 43 S HN 0.454 nan 8.310 nan 0.000 0.531 44 G N 0.348 109.152 108.800 0.008 0.000 2.596 44 G HA2 0.544 4.502 3.960 -0.003 0.000 0.296 44 G HA3 0.544 4.502 3.960 -0.003 0.000 0.296 44 G C -2.172 172.733 174.900 0.008 0.000 1.513 44 G CA -0.728 44.377 45.100 0.008 0.000 0.851 44 G HN 0.164 nan 8.290 nan 0.000 0.548 45 Q N -0.360 119.445 119.800 0.008 0.000 2.413 45 Q HA 0.808 5.146 4.340 -0.003 0.000 0.276 45 Q C -0.405 175.601 176.000 0.010 0.000 1.099 45 Q CA -0.802 55.006 55.803 0.008 0.000 0.814 45 Q CB 2.506 31.247 28.738 0.006 0.000 1.379 45 Q HN 0.992 nan 8.270 nan 0.000 0.436 46 S N 0.773 116.480 115.700 0.012 0.000 2.572 46 S HA 0.650 5.118 4.470 -0.003 0.000 0.274 46 S C -1.393 173.216 174.600 0.015 0.000 1.150 46 S CA -0.898 57.310 58.200 0.013 0.000 0.944 46 S CB 1.671 64.880 63.200 0.016 0.000 1.071 46 S HN 0.566 nan 8.310 nan 0.000 0.479 47 Q N 1.306 121.114 119.800 0.014 0.000 2.285 47 Q HA 0.596 4.935 4.340 -0.003 0.000 0.269 47 Q C -1.665 174.345 176.000 0.017 0.000 1.030 47 Q CA -0.410 55.403 55.803 0.016 0.000 0.788 47 Q CB 2.162 30.908 28.738 0.014 0.000 1.266 47 Q HN 0.809 nan 8.270 nan 0.000 0.438 48 T N 3.798 118.364 114.554 0.020 0.000 2.809 48 T HA 0.442 4.791 4.350 -0.003 0.000 0.284 48 T C -0.972 173.741 174.700 0.022 0.000 0.992 48 T CA -0.692 61.419 62.100 0.019 0.000 0.957 48 T CB 1.070 69.950 68.868 0.019 0.000 0.942 48 T HN 0.381 nan 8.240 nan 0.000 0.439 49 K N 3.682 124.094 120.400 0.019 0.000 2.339 49 K HA 0.406 4.724 4.320 -0.003 0.000 0.264 49 K C -0.233 176.378 176.600 0.017 0.000 0.986 49 K CA -0.725 55.574 56.287 0.020 0.000 0.866 49 K CB 1.323 33.835 32.500 0.019 0.000 1.103 49 K HN 0.662 nan 8.250 nan 0.000 0.441 50 Q N 2.346 122.157 119.800 0.018 0.000 2.323 50 Q HA 0.358 4.697 4.340 -0.003 0.000 0.271 50 Q C -1.296 174.710 176.000 0.011 0.000 1.048 50 Q CA -1.031 54.780 55.803 0.013 0.000 0.792 50 Q CB 2.207 30.952 28.738 0.012 0.000 1.280 50 Q HN 0.579 nan 8.270 nan 0.000 0.441 51 E N 1.617 121.822 120.200 0.008 0.000 2.288 51 E HA 0.749 5.097 4.350 -0.003 0.000 0.268 51 E C -1.396 175.205 176.600 0.001 0.000 0.885 51 E CA -1.182 55.221 56.400 0.005 0.000 0.767 51 E CB 2.295 32.000 29.700 0.008 0.000 1.220 51 E HN 0.425 nan 8.360 nan 0.000 0.427 52 K N 1.069 121.468 120.400 -0.002 0.000 2.565 52 K HA 0.279 4.597 4.320 -0.003 0.000 0.251 52 K C -1.758 174.838 176.600 -0.007 0.000 0.956 52 K CA -0.342 55.942 56.287 -0.004 0.000 0.809 52 K CB 2.202 34.698 32.500 -0.007 0.000 1.267 52 K HN 0.567 nan 8.250 nan 0.000 0.438 53 T N 5.530 120.082 114.554 -0.004 0.000 2.832 53 T HA 0.550 4.899 4.350 -0.003 0.000 0.313 53 T C -0.699 173.997 174.700 -0.006 0.000 1.035 53 T CA -0.597 61.500 62.100 -0.005 0.000 0.950 53 T CB -0.350 68.518 68.868 -0.001 0.000 0.984 53 T HN 0.463 nan 8.240 nan 0.000 0.486 54 L N -0.042 121.176 121.223 -0.009 0.000 2.403 54 L HA 0.860 5.198 4.340 -0.003 0.000 0.253 54 L C -0.309 176.554 176.870 -0.011 0.000 1.045 54 L CA -1.082 53.752 54.840 -0.010 0.000 0.845 54 L CB 1.276 43.328 42.059 -0.011 0.000 1.447 54 L HN 0.174 nan 8.230 nan 0.000 0.411 55 S N 1.356 117.050 115.700 -0.010 0.000 2.499 55 S HA 0.725 5.193 4.470 -0.003 0.000 0.275 55 S C -0.312 174.280 174.600 -0.013 0.000 1.257 55 S CA -0.312 57.882 58.200 -0.010 0.000 1.050 55 S CB 0.053 63.248 63.200 -0.008 0.000 0.937 55 S HN 0.474 nan 8.310 nan 0.000 0.490 56 L N 5.522 126.736 121.223 -0.015 0.000 2.322 56 L HA 0.528 4.867 4.340 -0.003 0.000 0.281 56 L C -2.032 174.828 176.870 -0.016 0.000 1.014 56 L CA -2.058 52.771 54.840 -0.018 0.000 0.815 56 L CB 1.710 43.755 42.059 -0.024 0.000 1.247 56 L HN 0.403 nan 8.230 nan 0.000 0.421 57 P HA 0.335 nan 4.420 nan 0.000 0.278 57 P C -1.023 176.268 177.300 -0.015 0.000 1.258 57 P CA -0.520 62.572 63.100 -0.014 0.000 0.811 57 P CB 1.323 33.015 31.700 -0.013 0.000 1.063 58 A N 1.023 123.836 122.820 -0.012 0.000 2.286 58 A HA 0.396 4.714 4.320 -0.003 0.000 0.286 58 A C 0.476 178.053 177.584 -0.012 0.000 1.097 58 A CA -0.301 51.729 52.037 -0.012 0.000 0.821 58 A CB -0.856 18.139 19.000 -0.009 0.000 1.076 58 A HN 0.740 nan 8.150 nan 0.000 0.490 59 N N -1.289 117.404 118.700 -0.013 0.000 2.828 59 N HA -0.140 4.599 4.740 -0.003 0.000 0.248 59 N C -0.736 174.766 175.510 -0.014 0.000 1.044 59 N CA 1.234 54.277 53.050 -0.012 0.000 0.851 59 N CB -0.721 37.760 38.487 -0.009 0.000 1.136 59 N HN 0.661 nan 8.380 nan 0.000 0.572 60 Q N -0.568 119.221 119.800 -0.017 0.000 2.347 60 Q HA 0.435 4.774 4.340 -0.003 0.000 0.271 60 Q C -2.810 173.175 176.000 -0.026 0.000 1.064 60 Q CA -1.620 54.172 55.803 -0.019 0.000 0.800 60 Q CB 2.110 30.838 28.738 -0.018 0.000 1.304 60 Q HN -0.042 nan 8.270 nan 0.000 0.438 61 P HA 0.290 nan 4.420 nan 0.000 0.282 61 P C -0.625 176.651 177.300 -0.040 0.000 1.274 61 P CA -0.196 62.881 63.100 -0.038 0.000 0.770 61 P CB 0.354 32.033 31.700 -0.035 0.000 0.867 62 I N 2.522 123.063 120.570 -0.048 0.000 2.339 62 I HA 0.422 4.590 4.170 -0.003 0.000 0.290 62 I C 0.583 176.665 176.117 -0.058 0.000 0.994 62 I CA -0.725 60.547 61.300 -0.046 0.000 1.191 62 I CB 1.391 39.365 38.000 -0.042 0.000 1.343 62 I HN 0.261 nan 8.210 nan 0.000 0.458 63 A N 6.866 129.656 122.820 -0.050 0.000 2.444 63 A HA 0.412 4.730 4.320 -0.003 0.000 0.273 63 A C 0.968 178.521 177.584 -0.050 0.000 1.136 63 A CA -0.099 51.905 52.037 -0.054 0.000 0.799 63 A CB 0.022 18.996 19.000 -0.042 0.000 1.081 63 A HN 0.902 nan 8.150 nan 0.000 0.509 64 L N 1.908 123.094 121.223 -0.061 0.000 2.102 64 L HA 0.137 4.475 4.340 -0.003 0.000 0.202 64 L C 1.411 178.261 176.870 -0.033 0.000 1.076 64 L CA 1.293 56.103 54.840 -0.050 0.000 0.761 64 L CB -0.095 41.926 42.059 -0.062 0.000 0.921 64 L HN 0.740 nan 8.230 nan 0.000 0.444 65 T N -1.350 113.185 114.554 -0.031 0.000 2.792 65 T HA 0.280 4.628 4.350 -0.003 0.000 0.303 65 T C -1.657 173.030 174.700 -0.022 0.000 1.310 65 T CA -0.742 61.346 62.100 -0.019 0.000 1.007 65 T CB 1.910 70.774 68.868 -0.007 0.000 1.335 65 T HN -0.062 nan 8.240 nan 0.000 0.504 66 K N 3.064 123.452 120.400 -0.019 0.000 2.483 66 K HA 0.632 4.950 4.320 -0.003 0.000 0.256 66 K C -1.394 175.193 176.600 -0.021 0.000 0.961 66 K CA -0.604 55.669 56.287 -0.024 0.000 0.873 66 K CB 0.576 33.063 32.500 -0.022 0.000 1.107 66 K HN 0.478 nan 8.250 nan 0.000 0.432 67 L N 3.131 124.334 121.223 -0.033 0.000 2.298 67 L HA 0.339 4.677 4.340 -0.003 0.000 0.284 67 L C -0.535 176.316 176.870 -0.032 0.000 1.013 67 L CA -0.628 54.194 54.840 -0.029 0.000 0.824 67 L CB 1.999 44.037 42.059 -0.034 0.000 1.221 67 L HN 0.544 nan 8.230 nan 0.000 0.418 68 S N 5.102 120.798 115.700 -0.007 0.000 2.422 68 S HA 0.671 5.139 4.470 -0.003 0.000 0.308 68 S C -0.362 174.259 174.600 0.035 0.000 1.097 68 S CA -0.464 57.743 58.200 0.013 0.000 1.099 68 S CB 0.703 63.910 63.200 0.011 0.000 0.976 68 S HN 0.353 nan 8.310 nan 0.000 0.471 69 L N 3.428 124.694 121.223 0.072 0.000 2.385 69 L HA 0.485 4.823 4.340 -0.003 0.000 0.273 69 L C -0.270 176.693 176.870 0.155 0.000 0.990 69 L CA -0.824 54.072 54.840 0.093 0.000 0.821 69 L CB 1.532 43.639 42.059 0.079 0.000 1.279 69 L HN 0.464 nan 8.230 nan 0.000 0.412 70 N N 4.663 123.432 118.700 0.116 0.000 2.482 70 N HA 0.372 5.110 4.740 -0.003 0.000 0.242 70 N C -0.750 174.838 175.510 0.131 0.000 1.100 70 N CA 0.012 53.141 53.050 0.131 0.000 0.946 70 N CB 0.800 39.334 38.487 0.079 0.000 1.227 70 N HN 0.429 nan 8.380 nan 0.000 0.508 71 I N 1.246 121.940 120.570 0.206 0.000 2.321 71 I HA 0.193 4.361 4.170 -0.003 0.000 0.291 71 I C 0.699 176.904 176.117 0.146 0.000 0.998 71 I CA -0.521 60.847 61.300 0.112 0.000 1.227 71 I CB 1.085 39.042 38.000 -0.072 0.000 1.368 71 I HN 0.268 nan 8.210 nan 0.000 0.466 72 S N 5.732 121.478 115.700 0.076 0.000 2.689 72 S HA 0.676 5.144 4.470 -0.003 0.000 0.306 72 S C -2.776 171.845 174.600 0.035 0.000 1.104 72 S CA -1.865 56.376 58.200 0.067 0.000 0.973 72 S CB 1.502 64.732 63.200 0.049 0.000 1.121 72 S HN 0.241 nan 8.310 nan 0.000 0.523 73 P HA 0.166 nan 4.420 nan 0.000 0.261 73 P C -0.339 176.960 177.300 -0.002 0.000 1.173 73 P CA 1.158 64.265 63.100 0.012 0.000 0.760 73 P CB -0.055 31.653 31.700 0.014 0.000 0.783 74 D N -0.202 120.188 120.400 -0.016 0.000 3.077 74 D HA -0.147 4.491 4.640 -0.003 0.000 0.212 74 D C -0.512 175.773 176.300 -0.025 0.000 1.125 74 D CA 1.248 55.235 54.000 -0.022 0.000 0.970 74 D CB -1.426 39.365 40.800 -0.014 0.000 1.110 74 D HN 0.420 nan 8.370 nan 0.000 0.419 75 D N 0.138 120.523 120.400 -0.025 0.000 2.348 75 D HA 0.225 4.864 4.640 -0.003 0.000 0.253 75 D C 0.656 176.927 176.300 -0.048 0.000 1.161 75 D CA -0.207 53.778 54.000 -0.026 0.000 0.876 75 D CB 0.653 41.445 40.800 -0.013 0.000 1.160 75 D HN -0.009 nan 8.370 nan 0.000 0.459 76 R N 2.518 122.994 120.500 -0.040 0.000 2.242 76 R HA 0.336 4.674 4.340 -0.003 0.000 0.334 76 R C -1.171 175.101 176.300 -0.047 0.000 1.071 76 R CA -0.472 55.597 56.100 -0.052 0.000 0.922 76 R CB -0.093 30.184 30.300 -0.039 0.000 1.023 76 R HN 0.232 nan 8.270 nan 0.000 0.458 77 V N 1.262 121.132 119.914 -0.074 0.000 2.604 77 V HA 0.705 4.823 4.120 -0.003 0.000 0.305 77 V C -0.635 175.426 176.094 -0.056 0.000 1.043 77 V CA -0.985 61.290 62.300 -0.042 0.000 0.888 77 V CB 1.908 33.719 31.823 -0.019 0.000 0.995 77 V HN 0.747 nan 8.190 nan 0.000 0.429 78 K N 3.890 124.292 120.400 0.005 0.000 2.565 78 K HA 0.701 5.019 4.320 -0.003 0.000 0.251 78 K C -2.015 174.618 176.600 0.055 0.000 0.956 78 K CA -0.663 55.625 56.287 0.001 0.000 0.809 78 K CB 2.212 34.700 32.500 -0.020 0.000 1.267 78 K HN 0.875 nan 8.250 nan 0.000 0.438 79 I N 4.582 125.195 120.570 0.071 0.000 2.439 79 I HA 0.271 4.439 4.170 -0.003 0.000 0.283 79 I C -0.851 175.326 176.117 0.100 0.000 1.023 79 I CA -1.069 60.283 61.300 0.086 0.000 1.100 79 I CB 1.940 39.993 38.000 0.087 0.000 1.238 79 I HN 0.195 nan 8.210 nan 0.000 0.445 80 V N 7.245 127.234 119.914 0.125 0.000 2.347 80 V HA 0.407 4.525 4.120 -0.003 0.000 0.280 80 V C -0.030 176.166 176.094 0.170 0.000 1.021 80 V CA -0.673 61.718 62.300 0.151 0.000 0.847 80 V CB 1.878 33.755 31.823 0.091 0.000 0.990 80 V HN 0.372 nan 8.190 nan 0.000 0.444 81 V N 4.189 124.238 119.914 0.225 0.000 2.417 81 V HA 0.541 4.660 4.120 -0.003 0.000 0.291 81 V C 0.139 176.253 176.094 0.033 0.000 1.024 81 V CA -0.251 62.121 62.300 0.120 0.000 0.861 81 V CB 2.031 33.906 31.823 0.087 0.000 0.985 81 V HN 0.936 nan 8.190 nan 0.000 0.436 82 T N 4.311 118.853 114.554 -0.020 0.000 2.809 82 T HA 0.603 4.952 4.350 -0.003 0.000 0.284 82 T C -0.522 174.098 174.700 -0.133 0.000 0.992 82 T CA -0.456 61.579 62.100 -0.109 0.000 0.957 82 T CB 1.659 70.466 68.868 -0.102 0.000 0.942 82 T HN 0.314 nan 8.240 nan 0.000 0.439 83 V N 3.776 123.580 119.914 -0.184 0.000 2.444 83 V HA 0.755 4.874 4.120 -0.003 0.000 0.294 83 V C -0.210 175.788 176.094 -0.159 0.000 1.022 83 V CA -0.719 61.500 62.300 -0.135 0.000 0.850 83 V CB 1.520 33.283 31.823 -0.100 0.000 0.992 83 V HN 1.078 nan 8.190 nan 0.000 0.426 84 S N 1.420 117.065 115.700 -0.092 0.000 2.548 84 S HA 0.458 4.927 4.470 -0.003 0.000 0.276 84 S C 0.034 174.633 174.600 -0.001 0.000 1.129 84 S CA -0.598 57.582 58.200 -0.033 0.000 0.931 84 S CB 2.019 65.234 63.200 0.026 0.000 1.068 84 S HN 0.756 nan 8.310 nan 0.000 0.480 85 D N 1.066 121.474 120.400 0.014 0.000 2.354 85 D HA 0.207 4.846 4.640 -0.003 0.000 0.209 85 D C 1.450 177.761 176.300 0.019 0.000 1.015 85 D CA 0.834 54.841 54.000 0.011 0.000 0.867 85 D CB -0.478 40.327 40.800 0.009 0.000 0.933 85 D HN 1.412 nan 8.370 nan 0.000 0.520 86 G N 0.073 108.892 108.800 0.033 0.000 2.176 86 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.232 86 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.232 86 G C 0.808 175.725 174.900 0.028 0.000 0.986 86 G CA 0.519 45.638 45.100 0.032 0.000 0.643 86 G HN 0.463 nan 8.290 nan 0.000 0.522 87 Q N -0.896 118.921 119.800 0.029 0.000 2.451 87 Q HA 0.445 4.784 4.340 -0.003 0.000 0.189 87 Q C 1.957 177.974 176.000 0.028 0.000 0.862 87 Q CA 0.595 56.412 55.803 0.023 0.000 0.786 87 Q CB 0.190 28.938 28.738 0.016 0.000 1.295 87 Q HN 0.246 nan 8.270 nan 0.000 0.580 88 S N -0.024 115.693 115.700 0.029 0.000 2.578 88 S HA 0.214 4.682 4.470 -0.003 0.000 0.228 88 S C -0.268 174.361 174.600 0.047 0.000 1.022 88 S CA -0.305 57.914 58.200 0.031 0.000 0.967 88 S CB 0.590 63.803 63.200 0.021 0.000 0.914 88 S HN 0.121 nan 8.310 nan 0.000 0.515 89 L N 3.384 124.638 121.223 0.051 0.000 2.265 89 L HA 0.463 4.801 4.340 -0.003 0.000 0.288 89 L C -0.649 176.284 176.870 0.105 0.000 1.058 89 L CA 0.255 55.128 54.840 0.056 0.000 0.809 89 L CB 0.486 42.559 42.059 0.023 0.000 1.179 89 L HN 0.149 nan 8.230 nan 0.000 0.429 90 H N 6.591 125.663 119.070 0.004 0.000 3.108 90 H HA 0.397 4.953 4.556 -0.001 0.000 0.329 90 H C -1.924 173.410 175.328 0.009 0.000 0.978 90 H CA -0.528 55.524 56.048 0.007 0.000 1.413 90 H CB 1.192 30.959 29.762 0.009 0.000 1.670 90 H HN 0.612 nan 8.280 nan 0.000 0.512 91 L N 3.593 124.682 121.223 -0.224 0.000 2.356 91 L HA 0.374 4.712 4.340 -0.003 0.000 0.277 91 L C -0.087 176.682 176.870 -0.169 0.000 0.996 91 L CA -0.611 54.161 54.840 -0.114 0.000 0.822 91 L CB 2.074 44.089 42.059 -0.073 0.000 1.256 91 L HN 0.416 nan 8.230 nan 0.000 0.413 92 S N 2.791 118.468 115.700 -0.039 0.000 2.733 92 S HA 0.556 5.025 4.470 -0.003 0.000 0.294 92 S C -1.152 173.497 174.600 0.083 0.000 1.149 92 S CA -0.625 57.582 58.200 0.011 0.000 1.034 92 S CB 1.050 64.288 63.200 0.064 0.000 1.015 92 S HN 0.515 nan 8.310 nan 0.000 0.486 93 Q N 2.599 122.480 119.800 0.135 0.000 2.394 93 Q HA 0.417 4.755 4.340 -0.003 0.000 0.273 93 Q C -1.153 175.073 176.000 0.377 0.000 1.089 93 Q CA -0.600 55.352 55.803 0.250 0.000 0.812 93 Q CB 2.268 31.175 28.738 0.282 0.000 1.353 93 Q HN 0.794 nan 8.270 nan 0.000 0.438 94 Q N 1.462 121.419 119.800 0.263 0.000 2.353 94 Q HA 0.469 4.807 4.340 -0.003 0.000 0.268 94 Q C -1.656 174.252 176.000 -0.153 0.000 1.045 94 Q CA -0.595 55.257 55.803 0.081 0.000 0.811 94 Q CB 1.660 30.411 28.738 0.023 0.000 1.305 94 Q HN 0.660 nan 8.270 nan 0.000 0.447 95 W N 5.881 126.759 121.300 -0.702 0.000 2.573 95 W HA 0.508 5.174 4.660 0.011 0.000 0.326 95 W C -2.470 173.809 176.519 -0.399 0.000 1.049 95 W CA -2.013 54.870 57.345 -0.770 0.000 1.220 95 W CB 1.332 29.968 29.460 -1.375 0.000 1.373 95 W HN 0.521 nan 8.180 nan 0.000 0.507 96 P HA 0.107 nan 4.420 nan 0.000 0.271 96 P C -2.185 174.730 177.300 -0.640 0.000 1.218 96 P CA -0.549 61.676 63.100 -1.460 0.000 0.780 96 P CB 0.161 31.148 31.700 -1.188 0.000 0.901 97 P HA 0.000 nan 4.420 nan 0.000 0.216 97 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 97 P CB 0.000 31.684 31.700 -0.027 0.000 0.726