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 2otj_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.162 114.536 115.700 -0.005 0.000 2.425 2 S HA 0.221 4.691 4.470 -0.000 0.000 0.225 2 S C 0.770 175.367 174.600 -0.004 0.000 1.024 2 S CA 0.919 59.116 58.200 -0.005 0.000 0.951 2 S CB -0.240 62.956 63.200 -0.005 0.000 0.796 2 S HN 0.732 nan 8.310 nan 0.000 0.498 3 S N 0.652 116.349 115.700 -0.005 0.000 2.599 3 S HA 0.629 5.099 4.470 -0.000 0.000 0.287 3 S C -0.803 173.795 174.600 -0.003 0.000 1.105 3 S CA -0.883 57.315 58.200 -0.005 0.000 0.899 3 S CB 1.435 64.631 63.200 -0.007 0.000 1.100 3 S HN 0.136 nan 8.310 nan 0.000 0.482 4 N N 0.302 119.002 118.700 -0.000 0.000 2.598 4 N HA 0.353 5.093 4.740 -0.000 0.000 0.309 4 N C 0.094 175.610 175.510 0.011 0.000 1.645 4 N CA -0.163 52.890 53.050 0.005 0.000 0.936 4 N CB 0.281 38.772 38.487 0.006 0.000 1.323 4 N HN 0.886 nan 8.380 nan 0.000 0.497 5 G N 0.235 109.035 108.800 -0.000 0.000 2.528 5 G HA2 0.290 4.250 3.960 -0.000 0.000 0.289 5 G HA3 0.290 4.250 3.960 -0.000 0.000 0.289 5 G C -1.411 173.478 174.900 -0.019 0.000 1.192 5 G CA -1.114 43.981 45.100 -0.009 0.000 0.921 5 G HN 0.117 nan 8.290 nan 0.000 0.512 6 P HA -0.048 nan 4.420 nan 0.000 0.215 6 P C 1.487 178.660 177.300 -0.212 0.000 1.153 6 P CA 0.818 63.791 63.100 -0.211 0.000 0.853 6 P CB 0.122 31.631 31.700 -0.318 0.000 0.788 7 L N -0.688 120.447 121.223 -0.147 0.000 2.682 7 L HA 0.083 4.423 4.340 -0.000 0.000 0.240 7 L C 1.054 177.881 176.870 -0.072 0.000 1.178 7 L CA -0.019 54.750 54.840 -0.118 0.000 0.970 7 L CB -0.863 41.135 42.059 -0.102 0.000 1.179 7 L HN 0.063 nan 8.230 nan 0.000 0.435 8 E N 1.680 121.848 120.200 -0.054 0.000 2.290 8 E HA 0.110 4.460 4.350 -0.000 0.000 0.277 8 E C 0.941 177.526 176.600 -0.026 0.000 1.035 8 E CA 0.610 56.992 56.400 -0.030 0.000 0.873 8 E CB 1.067 30.758 29.700 -0.015 0.000 1.029 8 E HN 0.393 nan 8.360 nan 0.000 0.419 9 G N 3.997 112.784 108.800 -0.023 0.000 2.198 9 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 9 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 9 G C 0.544 175.430 174.900 -0.023 0.000 1.025 9 G CA 0.889 45.977 45.100 -0.019 0.000 0.769 9 G HN 0.652 nan 8.290 nan 0.000 0.507 10 T N -2.997 111.536 114.554 -0.034 0.000 3.269 10 T HA 0.425 4.775 4.350 -0.000 0.000 0.269 10 T C 1.542 176.220 174.700 -0.036 0.000 0.993 10 T CA 0.443 62.518 62.100 -0.041 0.000 0.909 10 T CB 0.604 69.430 68.868 -0.069 0.000 1.115 10 T HN 0.370 nan 8.240 nan 0.000 0.543 11 R N 1.122 121.606 120.500 -0.026 0.000 2.066 11 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 11 R C 2.343 178.632 176.300 -0.018 0.000 1.131 11 R CA 1.872 57.959 56.100 -0.022 0.000 0.955 11 R CB -0.920 29.370 30.300 -0.017 0.000 0.851 11 R HN 0.532 nan 8.270 nan 0.000 0.432 12 G N 1.651 110.443 108.800 -0.013 0.000 2.404 12 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.214 12 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.214 12 G C 1.377 176.273 174.900 -0.007 0.000 1.189 12 G CA 0.874 45.969 45.100 -0.008 0.000 0.789 12 G HN 0.478 nan 8.290 nan 0.000 0.533 13 K N 0.135 120.530 120.400 -0.008 0.000 2.280 13 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 13 K C 1.416 178.007 176.600 -0.015 0.000 1.047 13 K CA 0.904 57.188 56.287 -0.004 0.000 0.942 13 K CB -0.233 32.268 32.500 0.002 0.000 0.739 13 K HN 0.336 nan 8.250 nan 0.000 0.457 14 L N 1.025 122.230 121.223 -0.030 0.000 3.062 14 L HA 0.308 4.648 4.340 -0.000 0.000 0.255 14 L C -0.224 176.630 176.870 -0.026 0.000 1.274 14 L CA -0.447 54.368 54.840 -0.042 0.000 1.047 14 L CB 0.276 42.291 42.059 -0.073 0.000 1.402 14 L HN 0.145 nan 8.230 nan 0.000 0.550 15 K N 0.717 121.109 120.400 -0.014 0.000 2.427 15 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 15 K C -0.722 175.878 176.600 0.000 0.000 0.931 15 K CA -0.605 55.677 56.287 -0.008 0.000 0.793 15 K CB 2.159 34.654 32.500 -0.009 0.000 1.211 15 K HN 0.010 nan 8.250 nan 0.000 0.426 16 N N 1.857 120.559 118.700 0.003 0.000 2.515 16 N HA 0.128 4.868 4.740 -0.000 0.000 0.279 16 N C -1.095 174.417 175.510 0.005 0.000 1.164 16 N CA -0.481 52.573 53.050 0.007 0.000 0.982 16 N CB 0.870 39.362 38.487 0.008 0.000 1.170 16 N HN 0.255 nan 8.380 nan 0.000 0.474 17 K N 2.137 122.541 120.400 0.006 0.000 2.298 17 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 17 K C -1.702 174.901 176.600 0.004 0.000 1.032 17 K CA -1.652 54.638 56.287 0.005 0.000 0.958 17 K CB 0.871 33.375 32.500 0.006 0.000 0.978 17 K HN 0.289 nan 8.250 nan 0.000 0.472 18 P HA -0.287 nan 4.420 nan 0.000 0.222 18 P C 0.335 177.637 177.300 0.003 0.000 1.154 18 P CA 1.624 64.726 63.100 0.003 0.000 0.874 18 P CB 0.213 31.914 31.700 0.002 0.000 0.787 19 R N -1.340 119.162 120.500 0.004 0.000 2.275 19 R HA -0.021 4.319 4.340 -0.000 0.000 0.199 19 R C 0.644 176.948 176.300 0.006 0.000 0.989 19 R CA 0.957 57.059 56.100 0.004 0.000 1.016 19 R CB -0.295 30.008 30.300 0.004 0.000 0.918 19 R HN 0.280 nan 8.270 nan 0.000 0.473 20 D N -0.184 120.220 120.400 0.007 0.000 2.340 20 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 20 D C 0.364 176.669 176.300 0.008 0.000 1.081 20 D CA -0.026 53.979 54.000 0.009 0.000 0.842 20 D CB 0.311 41.117 40.800 0.011 0.000 0.934 20 D HN -0.086 nan 8.370 nan 0.000 0.511 21 R N 1.067 121.570 120.500 0.006 0.000 2.827 21 R HA 0.382 4.722 4.340 -0.000 0.000 0.269 21 R C 0.661 176.964 176.300 0.006 0.000 1.048 21 R CA 0.878 56.982 56.100 0.005 0.000 1.173 21 R CB 0.125 30.427 30.300 0.004 0.000 1.070 21 R HN 0.253 nan 8.270 nan 0.000 0.498 22 G N 0.932 109.735 108.800 0.005 0.000 2.781 22 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.683 22 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.683 22 G C -0.709 174.194 174.900 0.006 0.000 1.390 22 G CA -0.315 44.788 45.100 0.005 0.000 0.850 22 G HN 0.656 nan 8.290 nan 0.000 0.557 23 T N 1.745 116.303 114.554 0.005 0.000 2.891 23 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 23 T C 1.121 175.823 174.700 0.004 0.000 1.025 23 T CA 0.911 63.014 62.100 0.005 0.000 1.149 23 T CB 0.374 69.245 68.868 0.005 0.000 1.007 23 T HN 0.955 nan 8.240 nan 0.000 0.528 24 S N 4.191 119.893 115.700 0.002 0.000 2.617 24 S HA 0.371 4.841 4.470 -0.000 0.000 0.269 24 S C -1.985 172.615 174.600 -0.000 0.000 1.292 24 S CA -1.178 57.022 58.200 0.001 0.000 1.010 24 S CB 0.321 63.518 63.200 -0.005 0.000 0.944 24 S HN 0.514 nan 8.310 nan 0.000 0.536 25 P HA 0.225 nan 4.420 nan 0.000 0.271 25 P C -2.019 175.282 177.300 0.002 0.000 1.216 25 P CA -1.053 62.049 63.100 0.003 0.000 0.776 25 P CB 0.011 31.713 31.700 0.005 0.000 0.881 26 P HA -0.134 nan 4.420 nan 0.000 0.223 26 P C 1.499 178.803 177.300 0.007 0.000 1.151 26 P CA 0.667 63.770 63.100 0.005 0.000 0.787 26 P CB 0.176 31.879 31.700 0.005 0.000 0.788 27 Q N 1.660 121.463 119.800 0.004 0.000 1.967 27 Q HA -0.245 4.095 4.340 -0.000 0.000 0.210 27 Q C 2.280 178.283 176.000 0.005 0.000 1.005 27 Q CA 2.369 58.172 55.803 0.001 0.000 0.862 27 Q CB -0.683 28.054 28.738 -0.001 0.000 0.939 27 Q HN 0.248 nan 8.270 nan 0.000 0.417 28 R N -0.590 119.919 120.500 0.015 0.000 2.237 28 R HA 0.048 4.388 4.340 -0.000 0.000 0.219 28 R C 1.823 178.158 176.300 0.057 0.000 1.080 28 R CA 1.123 57.245 56.100 0.036 0.000 0.995 28 R CB -0.434 29.893 30.300 0.046 0.000 0.875 28 R HN 0.249 nan 8.270 nan 0.000 0.462 29 A N 1.091 123.932 122.820 0.034 0.000 2.119 29 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 29 A C 1.785 179.414 177.584 0.075 0.000 1.152 29 A CA 0.623 52.684 52.037 0.041 0.000 0.708 29 A CB 0.324 19.330 19.000 0.010 0.000 0.805 29 A HN 0.187 nan 8.150 nan 0.000 0.460 30 V N -0.181 119.766 119.914 0.055 0.000 3.528 30 V HA 0.089 4.209 4.120 -0.000 0.000 0.294 30 V C 0.541 176.658 176.094 0.039 0.000 1.404 30 V CA -0.009 62.322 62.300 0.053 0.000 1.065 30 V CB -0.421 31.416 31.823 0.023 0.000 0.904 30 V HN 0.477 nan 8.190 nan 0.000 0.435 31 E N 2.212 122.422 120.200 0.016 0.000 2.467 31 E HA -0.021 4.329 4.350 -0.000 0.000 0.264 31 E C 0.018 176.523 176.600 -0.159 0.000 1.020 31 E CA 0.613 56.929 56.400 -0.139 0.000 0.945 31 E CB 0.333 29.893 29.700 -0.233 0.000 0.942 31 E HN 0.346 nan 8.360 nan 0.000 0.449 32 E N 3.218 123.236 120.200 -0.303 0.000 2.158 32 E HA 0.272 4.622 4.350 -0.000 0.000 0.271 32 E C -0.828 175.541 176.600 -0.385 0.000 0.911 32 E CA -0.468 55.861 56.400 -0.119 0.000 0.767 32 E CB 0.776 30.461 29.700 -0.025 0.000 1.120 32 E HN 0.335 nan 8.360 nan 0.000 0.405 33 F N 1.052 121.072 119.950 0.117 0.000 2.507 33 F HA 0.322 4.849 4.527 -0.000 0.000 0.327 33 F C 0.746 176.599 175.800 0.088 0.000 1.068 33 F CA -0.808 57.162 58.000 -0.050 0.000 0.965 33 F CB 1.435 40.186 39.000 -0.415 0.000 1.192 33 F HN 0.124 nan 8.300 nan 0.000 0.476 34 D N 0.687 121.209 120.400 0.203 0.000 2.228 34 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 34 D C -0.922 175.448 176.300 0.117 0.000 0.995 34 D CA -0.484 53.601 54.000 0.142 0.000 0.903 34 D CB 1.331 42.176 40.800 0.075 0.000 1.205 34 D HN 0.377 nan 8.370 nan 0.000 0.459 35 D N -0.100 120.358 120.400 0.098 0.000 2.506 35 D HA 0.289 4.929 4.640 -0.000 0.000 0.234 35 D C 1.588 177.909 176.300 0.034 0.000 1.143 35 D CA 1.005 55.043 54.000 0.064 0.000 0.871 35 D CB 0.529 41.359 40.800 0.050 0.000 1.190 35 D HN 0.672 nan 8.370 nan 0.000 0.459 36 G N 1.631 110.438 108.800 0.012 0.000 2.284 36 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 36 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 36 G C 0.297 175.188 174.900 -0.015 0.000 1.012 36 G CA 0.014 45.111 45.100 -0.004 0.000 0.618 36 G HN 0.560 nan 8.290 nan 0.000 0.521 37 E N 1.366 121.564 120.200 -0.003 0.000 2.384 37 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 37 E C 0.117 176.672 176.600 -0.075 0.000 1.012 37 E CA 0.003 56.396 56.400 -0.011 0.000 0.901 37 E CB 0.462 30.197 29.700 0.057 0.000 0.967 37 E HN 0.097 nan 8.360 nan 0.000 0.435 38 K N 2.338 122.681 120.400 -0.095 0.000 2.258 38 K HA 0.253 4.573 4.320 -0.000 0.000 0.284 38 K C -0.348 176.102 176.600 -0.250 0.000 1.051 38 K CA -0.361 55.827 56.287 -0.164 0.000 0.923 38 K CB 1.139 33.548 32.500 -0.152 0.000 1.046 38 K HN 0.336 nan 8.250 nan 0.000 0.474 39 V N -0.084 119.637 119.914 -0.322 0.000 2.789 39 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 39 V C -0.519 175.371 176.094 -0.339 0.000 1.073 39 V CA -1.117 60.943 62.300 -0.400 0.000 0.921 39 V CB 1.479 32.957 31.823 -0.575 0.000 1.009 39 V HN 0.738 nan 8.190 nan 0.000 0.426 40 H N 3.106 122.095 119.070 -0.135 0.000 2.502 40 H HA 0.671 5.227 4.556 -0.000 0.000 0.327 40 H C -0.899 174.371 175.328 -0.096 0.000 1.099 40 H CA -0.475 55.520 56.048 -0.088 0.000 1.323 40 H CB 1.686 31.431 29.762 -0.028 0.000 1.450 40 H HN 0.519 nan 8.280 nan 0.000 0.502 41 L N 3.602 124.842 121.223 0.029 0.000 2.272 41 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 41 L C -0.331 176.670 176.870 0.218 0.000 1.032 41 L CA -0.266 54.552 54.840 -0.037 0.000 0.810 41 L CB 0.951 42.714 42.059 -0.493 0.000 1.205 41 L HN 0.525 nan 8.230 nan 0.000 0.422 42 K N 4.003 124.645 120.400 0.403 0.000 2.616 42 K HA 0.475 4.795 4.320 -0.000 0.000 0.255 42 K C -1.191 175.643 176.600 0.390 0.000 0.995 42 K CA -0.267 56.244 56.287 0.373 0.000 0.860 42 K CB 0.799 33.417 32.500 0.198 0.000 1.264 42 K HN 0.434 nan 8.250 nan 0.000 0.451 43 I N 2.619 123.333 120.570 0.239 0.000 2.692 43 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 43 I C 0.274 176.530 176.117 0.231 0.000 1.159 43 I CA 0.092 61.437 61.300 0.075 0.000 1.423 43 I CB 0.579 38.358 38.000 -0.368 0.000 1.380 43 I HN 0.637 nan 8.210 nan 0.000 0.580 44 D N 8.335 129.015 120.400 0.466 0.000 2.317 44 D HA 0.213 4.853 4.640 -0.000 0.000 0.234 44 D C -1.801 174.586 176.300 0.145 0.000 1.112 44 D CA -2.225 51.889 54.000 0.189 0.000 0.840 44 D CB 1.906 42.734 40.800 0.046 0.000 1.078 44 D HN 0.154 nan 8.370 nan 0.000 0.486 45 P HA -0.092 nan 4.420 nan 0.000 0.218 45 P C 0.983 178.305 177.300 0.035 0.000 1.148 45 P CA 0.951 64.070 63.100 0.032 0.000 0.822 45 P CB 0.357 32.066 31.700 0.015 0.000 0.784 46 S N -1.464 114.259 115.700 0.039 0.000 2.489 46 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 46 S C 0.844 175.467 174.600 0.038 0.000 0.995 46 S CA 0.447 58.664 58.200 0.028 0.000 0.934 46 S CB -0.271 62.940 63.200 0.017 0.000 0.771 46 S HN -0.059 nan 8.310 nan 0.000 0.522 47 V N 3.455 123.414 119.914 0.075 0.000 2.311 47 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 47 V C -1.829 174.362 176.094 0.161 0.000 1.022 47 V CA -1.647 60.712 62.300 0.098 0.000 0.830 47 V CB 1.204 33.040 31.823 0.021 0.000 1.012 47 V HN 0.095 nan 8.190 nan 0.000 0.452 48 P HA -0.045 nan 4.420 nan 0.000 0.214 48 P C 0.427 177.759 177.300 0.053 0.000 1.162 48 P CA 0.957 64.084 63.100 0.045 0.000 0.879 48 P CB 0.213 31.929 31.700 0.026 0.000 0.786 49 N N -0.893 117.863 118.700 0.094 0.000 2.424 49 N HA 0.281 5.021 4.740 -0.000 0.000 0.257 49 N C 1.266 176.896 175.510 0.199 0.000 1.250 49 N CA 0.911 54.022 53.050 0.102 0.000 0.946 49 N CB -0.412 38.124 38.487 0.082 0.000 1.175 49 N HN 0.152 nan 8.380 nan 0.000 0.477 50 G N 0.166 109.049 108.800 0.137 0.000 2.179 50 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 50 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 50 G C 0.201 175.173 174.900 0.120 0.000 1.010 50 G CA 0.294 45.508 45.100 0.190 0.000 0.736 50 G HN 0.554 nan 8.290 nan 0.000 0.513 51 R N -0.975 119.437 120.500 -0.147 0.000 2.583 51 R HA 0.686 5.026 4.340 -0.000 0.000 0.268 51 R C 0.658 176.864 176.300 -0.157 0.000 1.101 51 R CA 0.104 55.916 56.100 -0.480 0.000 1.180 51 R CB 0.356 30.309 30.300 -0.578 0.000 1.128 51 R HN 0.434 nan 8.270 nan 0.000 0.568 52 F N -2.649 117.256 119.950 -0.074 0.000 2.661 52 F HA 0.363 4.890 4.527 -0.000 0.000 0.347 52 F C 0.129 175.985 175.800 0.093 0.000 1.086 52 F CA -1.422 56.630 58.000 0.086 0.000 1.016 52 F CB 0.307 39.411 39.000 0.172 0.000 1.368 52 F HN 0.265 nan 8.300 nan 0.000 0.505 53 H N 2.243 121.538 119.070 0.376 0.000 2.975 53 H HA 0.191 4.747 4.556 -0.000 0.000 0.303 53 H C -1.940 173.371 175.328 -0.028 0.000 1.023 53 H CA -1.756 54.319 56.048 0.045 0.000 1.473 53 H CB 1.459 31.160 29.762 -0.101 0.000 1.498 53 H HN 0.294 nan 8.280 nan 0.000 0.549 54 P HA -0.199 nan 4.420 nan 0.000 0.218 54 P C 1.383 178.732 177.300 0.081 0.000 1.147 54 P CA 1.488 64.556 63.100 -0.052 0.000 0.827 54 P CB 0.127 31.725 31.700 -0.170 0.000 0.778 55 R N -1.899 118.639 120.500 0.063 0.000 2.159 55 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 55 R C 1.347 177.589 176.300 -0.097 0.000 1.131 55 R CA 1.083 57.081 56.100 -0.170 0.000 0.982 55 R CB -0.598 29.389 30.300 -0.522 0.000 0.868 55 R HN 0.278 nan 8.270 nan 0.000 0.453 56 F N 0.642 120.755 119.950 0.271 0.000 2.797 56 F HA 0.112 4.639 4.527 0.000 0.000 0.302 56 F C 0.413 176.327 175.800 0.189 0.000 1.130 56 F CA -0.885 57.214 58.000 0.165 0.000 1.387 56 F CB -0.463 38.572 39.000 0.058 0.000 1.107 56 F HN -0.239 nan 8.300 nan 0.000 0.577 57 D N 0.148 120.832 120.400 0.473 0.000 2.458 57 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 57 D C 1.381 177.800 176.300 0.199 0.000 1.146 57 D CA 1.548 55.778 54.000 0.383 0.000 0.877 57 D CB 0.763 41.714 40.800 0.251 0.000 1.176 57 D HN 0.387 nan 8.370 nan 0.000 0.461 58 G N 2.553 111.440 108.800 0.146 0.000 2.254 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.225 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.225 58 G C 0.374 175.312 174.900 0.062 0.000 1.003 58 G CA -0.379 44.768 45.100 0.078 0.000 0.622 58 G HN 0.508 nan 8.290 nan 0.000 0.507 59 Q N 1.152 120.984 119.800 0.054 0.000 2.395 59 Q HA 0.402 4.742 4.340 -0.000 0.000 0.271 59 Q C -0.323 175.678 176.000 0.002 0.000 1.026 59 Q CA 0.989 56.797 55.803 0.009 0.000 0.900 59 Q CB 0.762 29.469 28.738 -0.051 0.000 1.266 59 Q HN 0.315 nan 8.270 nan 0.000 0.430 60 T N 2.053 116.612 114.554 0.009 0.000 2.977 60 T HA 0.485 4.835 4.350 -0.000 0.000 0.346 60 T C 0.185 174.828 174.700 -0.094 0.000 1.140 60 T CA -0.569 61.531 62.100 -0.000 0.000 1.040 60 T CB 1.036 69.957 68.868 0.087 0.000 1.046 60 T HN 0.637 nan 8.240 nan 0.000 0.494 61 G N 1.422 110.128 108.800 -0.156 0.000 2.583 61 G HA2 0.623 4.583 3.960 -0.000 0.000 0.280 61 G HA3 0.623 4.583 3.960 -0.000 0.000 0.280 61 G C -0.729 174.074 174.900 -0.163 0.000 1.376 61 G CA -0.584 44.418 45.100 -0.163 0.000 1.043 61 G HN 0.491 nan 8.290 nan 0.000 0.538 62 T N 0.414 114.884 114.554 -0.141 0.000 2.847 62 T HA 0.390 4.740 4.350 -0.000 0.000 0.291 62 T C -0.000 174.637 174.700 -0.105 0.000 0.998 62 T CA -0.232 61.799 62.100 -0.116 0.000 0.967 62 T CB 1.422 70.242 68.868 -0.080 0.000 0.954 62 T HN 0.336 nan 8.240 nan 0.000 0.441 63 V N 4.326 124.172 119.914 -0.114 0.000 2.617 63 V HA 0.119 4.239 4.120 -0.000 0.000 0.304 63 V C 0.521 176.616 176.094 0.001 0.000 1.040 63 V CA 0.437 62.698 62.300 -0.064 0.000 1.149 63 V CB 0.289 32.072 31.823 -0.066 0.000 0.914 63 V HN 0.796 nan 8.190 nan 0.000 0.487 64 E N 3.963 124.181 120.200 0.029 0.000 3.284 64 E HA 0.453 4.803 4.350 -0.000 0.000 0.277 64 E C 0.279 176.908 176.600 0.049 0.000 1.218 64 E CA 0.412 56.830 56.400 0.029 0.000 0.925 64 E CB 1.231 30.931 29.700 0.000 0.000 1.409 64 E HN 1.055 nan 8.360 nan 0.000 0.388 65 G N 2.348 111.197 108.800 0.081 0.000 2.756 65 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.678 65 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.678 65 G C -0.472 174.473 174.900 0.075 0.000 1.349 65 G CA -0.281 44.858 45.100 0.066 0.000 0.847 65 G HN 0.372 nan 8.290 nan 0.000 0.548 66 K N -1.317 119.087 120.400 0.007 0.000 2.439 66 K HA 0.819 5.139 4.320 -0.000 0.000 0.260 66 K C -0.610 175.957 176.600 -0.055 0.000 1.032 66 K CA -1.085 55.165 56.287 -0.062 0.000 0.882 66 K CB 2.039 34.386 32.500 -0.256 0.000 1.420 66 K HN 0.669 nan 8.250 nan 0.000 0.455 67 Q N 0.410 120.171 119.800 -0.065 0.000 2.490 67 Q HA 0.377 4.717 4.340 -0.000 0.000 0.255 67 Q C -0.096 175.875 176.000 -0.049 0.000 0.997 67 Q CA 0.349 56.130 55.803 -0.037 0.000 0.709 67 Q CB 1.157 29.891 28.738 -0.008 0.000 1.255 67 Q HN 0.971 nan 8.270 nan 0.000 0.486 68 G N 3.142 111.911 108.800 -0.052 0.000 2.527 68 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 68 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 68 G C 0.212 175.058 174.900 -0.089 0.000 1.175 68 G CA 0.264 45.335 45.100 -0.049 0.000 0.962 68 G HN 0.657 nan 8.290 nan 0.000 0.560 69 D N 1.503 121.858 120.400 -0.075 0.000 2.289 69 D HA 0.378 5.018 4.640 -0.000 0.000 0.207 69 D C 1.752 177.949 176.300 -0.171 0.000 0.966 69 D CA 1.168 55.104 54.000 -0.108 0.000 0.868 69 D CB -0.314 40.464 40.800 -0.036 0.000 0.943 69 D HN 0.856 nan 8.370 nan 0.000 0.514 70 A N 0.014 122.781 122.820 -0.088 0.000 2.346 70 A HA 0.329 4.649 4.320 -0.000 0.000 0.252 70 A C -0.556 176.949 177.584 -0.131 0.000 1.089 70 A CA -0.047 51.978 52.037 -0.020 0.000 0.797 70 A CB 0.152 19.188 19.000 0.060 0.000 1.047 70 A HN 0.014 nan 8.150 nan 0.000 0.494 71 Y N -0.233 120.102 120.300 0.058 0.000 2.496 71 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 71 Y C 0.467 176.368 175.900 0.001 0.000 1.140 71 Y CA -0.343 57.774 58.100 0.029 0.000 1.166 71 Y CB 1.824 40.287 38.460 0.005 0.000 1.249 71 Y HN 0.495 nan 8.280 nan 0.000 0.479 72 K N 2.194 122.692 120.400 0.162 0.000 2.389 72 K HA 0.497 4.817 4.320 -0.000 0.000 0.261 72 K C -1.507 175.108 176.600 0.025 0.000 1.014 72 K CA -0.489 55.836 56.287 0.063 0.000 0.920 72 K CB 1.412 33.933 32.500 0.035 0.000 1.149 72 K HN 0.305 nan 8.250 nan 0.000 0.444 73 V N 2.997 122.889 119.914 -0.037 0.000 2.435 73 V HA 0.160 4.280 4.120 -0.000 0.000 0.290 73 V C -0.297 175.715 176.094 -0.135 0.000 1.030 73 V CA -0.881 61.354 62.300 -0.109 0.000 0.881 73 V CB 1.613 33.326 31.823 -0.184 0.000 0.983 73 V HN 0.619 nan 8.190 nan 0.000 0.445 74 D N 4.646 124.972 120.400 -0.123 0.000 2.210 74 D HA 0.656 5.296 4.640 -0.000 0.000 0.249 74 D C -0.072 176.134 176.300 -0.158 0.000 1.078 74 D CA 0.120 54.043 54.000 -0.128 0.000 0.875 74 D CB 1.718 42.465 40.800 -0.088 0.000 1.175 74 D HN 0.574 nan 8.370 nan 0.000 0.440 75 I N -2.510 117.948 120.570 -0.187 0.000 3.264 75 I HA 0.670 4.840 4.170 -0.000 0.000 0.315 75 I C -1.140 174.887 176.117 -0.150 0.000 1.154 75 I CA -1.197 59.989 61.300 -0.190 0.000 0.962 75 I CB 2.137 39.963 38.000 -0.290 0.000 1.265 75 I HN -0.031 nan 8.210 nan 0.000 0.463 76 V N 2.045 121.892 119.914 -0.112 0.000 2.340 76 V HA 0.280 4.400 4.120 -0.000 0.000 0.277 76 V C -0.926 175.141 176.094 -0.043 0.000 1.017 76 V CA -0.222 62.035 62.300 -0.071 0.000 0.820 76 V CB 0.836 32.631 31.823 -0.046 0.000 1.028 76 V HN 0.732 nan 8.190 nan 0.000 0.436 77 D N 3.730 124.110 120.400 -0.034 0.000 2.338 77 D HA 0.437 5.077 4.640 -0.000 0.000 0.255 77 D C 1.189 177.510 176.300 0.034 0.000 1.237 77 D CA 1.905 55.931 54.000 0.044 0.000 0.883 77 D CB 1.240 42.110 40.800 0.116 0.000 1.087 77 D HN 0.748 nan 8.370 nan 0.000 0.485 78 G N 4.053 112.874 108.800 0.034 0.000 3.099 78 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.331 78 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.331 78 G C 0.877 175.782 174.900 0.008 0.000 1.216 78 G CA 0.544 45.657 45.100 0.021 0.000 0.977 78 G HN 0.945 nan 8.290 nan 0.000 0.600 79 G N 0.207 109.010 108.800 0.005 0.000 3.528 79 G HA2 0.502 4.462 3.960 -0.000 0.000 0.266 79 G HA3 0.502 4.462 3.960 -0.000 0.000 0.266 79 G C 0.274 175.170 174.900 -0.007 0.000 1.004 79 G CA 1.088 46.187 45.100 -0.002 0.000 0.853 79 G HN 0.683 nan 8.290 nan 0.000 0.501 80 K N 1.508 121.905 120.400 -0.006 0.000 2.235 80 K HA 0.353 4.673 4.320 -0.000 0.000 0.266 80 K C -0.521 176.061 176.600 -0.030 0.000 0.980 80 K CA -0.433 55.847 56.287 -0.011 0.000 0.849 80 K CB 1.229 33.729 32.500 -0.000 0.000 1.098 80 K HN 0.094 nan 8.250 nan 0.000 0.445 81 E N 3.498 123.677 120.200 -0.036 0.000 2.344 81 E HA 0.088 4.438 4.350 -0.000 0.000 0.270 81 E C -0.810 175.747 176.600 -0.070 0.000 1.021 81 E CA 0.300 56.666 56.400 -0.057 0.000 0.887 81 E CB 1.042 30.715 29.700 -0.046 0.000 0.997 81 E HN 0.334 nan 8.360 nan 0.000 0.429 82 K N 1.508 121.838 120.400 -0.117 0.000 2.477 82 K HA 0.418 4.738 4.320 -0.000 0.000 0.255 82 K C -1.060 175.439 176.600 -0.168 0.000 0.952 82 K CA -0.800 55.402 56.287 -0.143 0.000 0.826 82 K CB 2.329 34.702 32.500 -0.212 0.000 1.331 82 K HN 0.263 nan 8.250 nan 0.000 0.437 83 T N 2.092 116.567 114.554 -0.132 0.000 2.809 83 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 83 T C -0.159 174.477 174.700 -0.107 0.000 1.015 83 T CA -0.552 61.481 62.100 -0.110 0.000 0.954 83 T CB 0.160 68.994 68.868 -0.058 0.000 0.950 83 T HN 0.312 nan 8.240 nan 0.000 0.450 84 I N 4.037 124.518 120.570 -0.147 0.000 2.353 84 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 84 I C -0.113 176.000 176.117 -0.007 0.000 0.992 84 I CA -0.955 60.285 61.300 -0.101 0.000 1.268 84 I CB 1.098 38.958 38.000 -0.234 0.000 1.387 84 I HN 0.338 nan 8.210 nan 0.000 0.478 85 I N 7.472 128.082 120.570 0.068 0.000 2.301 85 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 85 I C -0.106 176.109 176.117 0.163 0.000 1.046 85 I CA -0.167 61.192 61.300 0.098 0.000 1.282 85 I CB 0.973 39.026 38.000 0.089 0.000 1.409 85 I HN 0.238 nan 8.210 nan 0.000 0.484 86 V N 6.794 126.818 119.914 0.184 0.000 2.932 86 V HA 0.567 4.686 4.120 -0.000 0.000 0.307 86 V C 0.056 176.337 176.094 0.312 0.000 1.147 86 V CA -0.380 62.083 62.300 0.272 0.000 0.951 86 V CB 2.596 34.585 31.823 0.277 0.000 1.031 86 V HN 0.898 nan 8.190 nan 0.000 0.426 87 T N 3.394 118.160 114.554 0.354 0.000 2.874 87 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 87 T C 1.348 176.250 174.700 0.336 0.000 0.994 87 T CA 0.132 62.442 62.100 0.349 0.000 1.015 87 T CB 1.581 70.611 68.868 0.270 0.000 1.028 87 T HN 1.414 nan 8.240 nan 0.000 0.523 88 A N 1.138 124.184 122.820 0.376 0.000 1.978 88 A HA 0.127 4.447 4.320 -0.000 0.000 0.220 88 A C 2.616 180.301 177.584 0.169 0.000 1.170 88 A CA 1.779 54.022 52.037 0.344 0.000 0.636 88 A CB -1.552 17.733 19.000 0.475 0.000 0.810 88 A HN 1.270 nan 8.150 nan 0.000 0.448 89 A N -0.904 121.934 122.820 0.030 0.000 1.986 89 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 89 A C 1.692 179.101 177.584 -0.291 0.000 1.171 89 A CA 1.602 53.521 52.037 -0.196 0.000 0.640 89 A CB -0.768 17.991 19.000 -0.401 0.000 0.811 89 A HN 0.713 nan 8.150 nan 0.000 0.451 90 H N -1.648 117.516 119.070 0.157 0.000 2.505 90 H HA 0.474 5.030 4.556 -0.000 0.000 0.289 90 H C -0.433 175.004 175.328 0.181 0.000 1.052 90 H CA -0.041 56.124 56.048 0.195 0.000 1.156 90 H CB -0.128 29.797 29.762 0.272 0.000 1.507 90 H HN 0.314 nan 8.280 nan 0.000 0.548 91 L N 1.205 122.511 121.223 0.137 0.000 2.354 91 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 91 L C -0.129 176.776 176.870 0.059 0.000 1.008 91 L CA -1.016 53.811 54.840 -0.022 0.000 0.819 91 L CB 2.172 44.006 42.059 -0.374 0.000 1.339 91 L HN -0.090 nan 8.230 nan 0.000 0.420 92 R N 1.720 122.240 120.500 0.034 0.000 2.564 92 R HA 0.425 4.765 4.340 -0.000 0.000 0.284 92 R C -0.909 175.456 176.300 0.109 0.000 1.031 92 R CA -0.909 55.285 56.100 0.157 0.000 0.904 92 R CB 2.325 32.739 30.300 0.191 0.000 1.199 92 R HN 0.594 nan 8.270 nan 0.000 0.443 93 R N 1.431 122.063 120.500 0.220 0.000 2.570 93 R HA -0.012 4.328 4.340 -0.000 0.000 0.277 93 R C 0.308 176.600 176.300 -0.014 0.000 1.039 93 R CA 0.287 56.465 56.100 0.130 0.000 1.065 93 R CB 0.697 31.093 30.300 0.159 0.000 0.964 93 R HN 0.461 nan 8.270 nan 0.000 0.428 94 Q N 2.874 122.561 119.800 -0.188 0.000 2.314 94 Q HA 0.031 4.371 4.340 -0.000 0.000 0.258 94 Q C -0.687 175.300 176.000 -0.022 0.000 0.954 94 Q CA 0.126 55.780 55.803 -0.249 0.000 0.890 94 Q CB 0.683 29.177 28.738 -0.406 0.000 1.210 94 Q HN 0.592 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.247 120.200 0.078 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.438 56.400 0.063 0.000 0.976 95 E CB 0.000 29.719 29.700 0.032 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440