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 3bb5_1_D DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXLYH LVXLEPEGEG AXDRIXEAXA ILDGLAPELP GLTEFRHGPN DATA SEQUENCE RDFEQKSERY PYGFLCTFTD KAALDAYAVH PTHQRAGGXL VASCRNGADG DATA SEQUENCE ILVVDLEV 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.549 175.510 0.065 0.000 1.280 -5 N CA 0.000 53.072 53.050 0.037 0.000 0.885 -5 N CB 0.000 38.507 38.487 0.033 0.000 1.341 -4 L N 2.571 123.840 121.223 0.076 0.000 2.295 -4 L HA 0.522 4.862 4.340 0.000 0.000 0.285 -4 L C -0.212 176.764 176.870 0.176 0.000 1.035 -4 L CA -0.759 54.152 54.840 0.119 0.000 0.806 -4 L CB 0.331 42.452 42.059 0.103 0.000 1.214 -4 L HN 0.421 nan 8.230 nan 0.000 0.426 -3 Y N 4.099 124.445 120.300 0.077 0.000 3.032 -3 Y HA -0.075 4.475 4.550 0.000 0.000 0.344 -3 Y C -0.884 175.117 175.900 0.167 0.000 1.273 -3 Y CA 0.742 58.900 58.100 0.096 0.000 1.588 -3 Y CB 0.013 38.504 38.460 0.051 0.000 1.209 -3 Y HN 0.444 nan 8.280 nan 0.000 0.597 -2 F N 5.205 124.792 119.950 -0.604 0.000 2.477 -2 F HA 0.447 4.974 4.527 0.000 0.000 0.335 -2 F C -0.155 175.186 175.800 -0.766 0.000 1.130 -2 F CA -0.478 57.225 58.000 -0.494 0.000 0.948 -2 F CB 0.548 39.400 39.000 -0.247 0.000 1.154 -2 F HN 0.664 nan 8.300 nan 0.000 0.439 -1 Q N 3.220 122.402 119.800 -1.029 0.000 2.436 -1 Q HA 0.417 4.757 4.340 0.000 0.000 0.326 -1 Q C 0.210 175.934 176.000 -0.460 0.000 1.079 -1 Q CA 0.921 56.293 55.803 -0.718 0.000 1.049 -1 Q CB -0.584 27.923 28.738 -0.385 0.000 1.047 -1 Q HN 1.460 nan 8.270 nan 0.000 0.386 3 Y N 1.685 122.060 120.300 0.124 0.000 2.385 3 Y HA 0.356 4.906 4.550 0.000 0.000 0.341 3 Y C 0.069 176.040 175.900 0.119 0.000 0.965 3 Y CA -1.003 57.140 58.100 0.072 0.000 1.180 3 Y CB 0.844 39.316 38.460 0.020 0.000 1.139 3 Y HN 0.429 nan 8.280 nan 0.000 0.502 4 H N 4.048 123.204 119.070 0.143 0.000 2.597 4 H HA 0.493 5.049 4.556 0.000 0.000 0.303 4 H C -1.557 173.747 175.328 -0.039 0.000 1.057 4 H CA -0.627 55.482 56.048 0.101 0.000 1.261 4 H CB 0.695 30.611 29.762 0.258 0.000 1.397 4 H HN 0.567 nan 8.280 nan 0.000 0.461 5 L N 6.828 127.862 121.223 -0.315 0.000 2.313 5 L HA 0.552 4.892 4.340 0.000 0.000 0.283 5 L C -1.338 175.182 176.870 -0.583 0.000 1.013 5 L CA -0.446 54.165 54.840 -0.382 0.000 0.816 5 L CB 1.045 42.971 42.059 -0.220 0.000 1.236 5 L HN 0.520 nan 8.230 nan 0.000 0.419 9 E N 3.263 123.625 120.200 0.270 0.000 2.400 9 E HA 0.366 4.716 4.350 0.000 0.000 0.232 9 E C -2.494 174.159 176.600 0.089 0.000 0.988 9 E CA -1.773 54.716 56.400 0.149 0.000 0.823 9 E CB 1.058 30.811 29.700 0.089 0.000 1.246 9 E HN 0.209 nan 8.360 nan 0.000 0.441 10 P HA 0.057 nan 4.420 nan 0.000 0.271 10 P C -0.945 176.371 177.300 0.027 0.000 1.216 10 P CA 0.062 63.192 63.100 0.050 0.000 0.776 10 P CB 0.783 32.506 31.700 0.039 0.000 0.881 11 E N 1.991 122.204 120.200 0.020 0.000 2.290 11 E HA 0.622 4.972 4.350 0.000 0.000 0.274 11 E C -0.707 175.897 176.600 0.007 0.000 0.889 11 E CA -0.527 55.880 56.400 0.011 0.000 0.760 11 E CB 1.136 30.844 29.700 0.013 0.000 1.206 11 E HN 0.677 nan 8.360 nan 0.000 0.419 12 G N 1.229 110.031 108.800 0.002 0.000 2.619 12 G HA2 0.331 4.291 3.960 0.000 0.000 0.686 12 G HA3 0.331 4.291 3.960 0.000 0.000 0.686 12 G C -0.364 174.534 174.900 -0.003 0.000 1.256 12 G CA -0.380 44.720 45.100 -0.000 0.000 0.826 12 G HN 0.810 nan 8.290 nan 0.000 0.619 13 E N -0.352 119.846 120.200 -0.004 0.000 2.415 13 E HA 0.582 4.932 4.350 0.000 0.000 0.263 13 E C 2.048 178.642 176.600 -0.009 0.000 0.995 13 E CA 1.303 57.699 56.400 -0.006 0.000 0.915 13 E CB 0.441 30.138 29.700 -0.005 0.000 0.951 13 E HN 2.699 nan 8.360 nan 0.000 0.449 14 G N 0.584 109.377 108.800 -0.012 0.000 2.189 14 G HA2 0.047 4.007 3.960 0.000 0.000 0.267 14 G HA3 0.047 4.007 3.960 0.000 0.000 0.267 14 G C 0.966 175.853 174.900 -0.022 0.000 0.975 14 G CA 1.022 46.111 45.100 -0.017 0.000 0.644 14 G HN 2.073 nan 8.290 nan 0.000 0.537 18 R N 1.025 121.491 120.500 -0.057 0.000 2.090 18 R HA 0.155 4.495 4.340 0.000 0.000 0.228 18 R C 1.180 177.439 176.300 -0.067 0.000 1.110 18 R CA 0.541 56.611 56.100 -0.051 0.000 0.973 18 R CB 0.050 30.330 30.300 -0.034 0.000 0.869 18 R HN 0.113 nan 8.270 nan 0.000 0.440 25 I N 1.152 121.668 120.570 -0.089 0.000 2.127 25 I HA -0.283 3.887 4.170 0.000 0.000 0.241 25 I C 2.367 178.384 176.117 -0.167 0.000 1.075 25 I CA 1.910 63.147 61.300 -0.104 0.000 1.334 25 I CB -0.270 37.672 38.000 -0.096 0.000 1.040 25 I HN 0.379 nan 8.210 nan 0.000 0.405 26 L N -0.016 121.059 121.223 -0.248 0.000 2.083 26 L HA -0.225 4.116 4.340 0.000 0.000 0.209 26 L C 2.157 178.644 176.870 -0.639 0.000 1.083 26 L CA 1.059 55.610 54.840 -0.482 0.000 0.752 26 L CB -0.752 40.920 42.059 -0.645 0.000 0.899 26 L HN 0.279 nan 8.230 nan 0.000 0.433 27 D N 0.364 120.581 120.400 -0.306 0.000 2.123 27 D HA -0.160 4.481 4.640 0.000 0.000 0.196 27 D C 2.117 178.366 176.300 -0.085 0.000 0.992 27 D CA 1.626 55.592 54.000 -0.058 0.000 0.833 27 D CB -0.277 40.609 40.800 0.144 0.000 0.954 27 D HN 0.349 nan 8.370 nan 0.000 0.455 28 G N 0.648 109.393 108.800 -0.092 0.000 2.422 28 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 28 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 28 G C 1.620 176.455 174.900 -0.108 0.000 1.146 28 G CA 0.574 45.629 45.100 -0.075 0.000 0.769 28 G HN 0.258 nan 8.290 nan 0.000 0.547 29 L N 1.333 122.451 121.223 -0.175 0.000 2.056 29 L HA 0.211 4.552 4.340 0.000 0.000 0.207 29 L C 3.056 179.821 176.870 -0.176 0.000 1.078 29 L CA 2.051 56.763 54.840 -0.213 0.000 0.749 29 L CB -0.736 41.157 42.059 -0.276 0.000 0.901 29 L HN 0.220 nan 8.230 nan 0.000 0.433 30 A N 0.321 123.030 122.820 -0.186 0.000 1.917 30 A HA -0.132 4.188 4.320 0.000 0.000 0.219 30 A C -0.050 177.507 177.584 -0.045 0.000 1.182 30 A CA 2.016 53.987 52.037 -0.110 0.000 0.633 30 A CB -2.178 16.757 19.000 -0.107 0.000 0.819 30 A HN 0.494 nan 8.150 nan 0.000 0.448 31 P HA -0.050 nan 4.420 nan 0.000 0.230 31 P C 0.619 177.911 177.300 -0.013 0.000 1.158 31 P CA 0.814 63.906 63.100 -0.013 0.000 0.769 31 P CB 0.104 31.799 31.700 -0.008 0.000 0.807 32 E N -0.970 119.211 120.200 -0.031 0.000 2.474 32 E HA 0.166 4.517 4.350 0.000 0.000 0.195 32 E C 0.461 177.057 176.600 -0.006 0.000 1.039 32 E CA 0.084 56.473 56.400 -0.019 0.000 0.881 32 E CB 0.263 29.942 29.700 -0.034 0.000 0.970 32 E HN 0.351 nan 8.360 nan 0.000 0.486 33 L N 2.553 123.773 121.223 -0.005 0.000 2.295 33 L HA 0.243 4.584 4.340 0.000 0.000 0.281 33 L C -1.656 175.246 176.870 0.054 0.000 1.018 33 L CA -1.766 53.097 54.840 0.040 0.000 0.841 33 L CB 1.835 43.937 42.059 0.070 0.000 1.218 33 L HN -0.212 nan 8.230 nan 0.000 0.424 34 P HA -0.083 nan 4.420 nan 0.000 0.220 34 P C 1.316 178.655 177.300 0.065 0.000 1.148 34 P CA 0.711 63.841 63.100 0.050 0.000 0.803 34 P CB 0.359 32.085 31.700 0.044 0.000 0.782 35 G N -1.010 107.847 108.800 0.096 0.000 2.985 35 G HA2 0.054 4.014 3.960 0.000 0.000 0.209 35 G HA3 0.054 4.014 3.960 0.000 0.000 0.209 35 G C 0.203 175.224 174.900 0.201 0.000 1.165 35 G CA -0.145 45.035 45.100 0.134 0.000 0.776 35 G HN 0.269 nan 8.290 nan 0.000 0.541 36 L N 1.183 122.495 121.223 0.148 0.000 2.272 36 L HA 0.378 4.718 4.340 0.000 0.000 0.284 36 L C 1.025 177.865 176.870 -0.050 0.000 1.045 36 L CA -0.322 54.517 54.840 -0.001 0.000 0.842 36 L CB 1.383 43.454 42.059 0.020 0.000 1.224 36 L HN -0.025 nan 8.230 nan 0.000 0.430 37 T N 2.980 117.483 114.554 -0.085 0.000 3.054 37 T HA 0.110 4.460 4.350 0.000 0.000 0.259 37 T C 0.206 174.875 174.700 -0.052 0.000 1.092 37 T CA 0.675 62.751 62.100 -0.040 0.000 1.121 37 T CB 0.061 68.921 68.868 -0.013 0.000 0.912 37 T HN 0.575 nan 8.240 nan 0.000 0.489 38 E N -0.321 119.822 120.200 -0.095 0.000 2.381 38 E HA 0.368 4.719 4.350 0.000 0.000 0.286 38 E C -2.179 174.406 176.600 -0.025 0.000 0.960 38 E CA -0.581 55.779 56.400 -0.066 0.000 0.793 38 E CB 1.693 31.322 29.700 -0.118 0.000 1.225 38 E HN 0.105 nan 8.360 nan 0.000 0.420 39 F N 4.435 124.316 119.950 -0.116 0.000 2.536 39 F HA 0.586 5.113 4.527 0.000 0.000 0.322 39 F C -1.219 174.571 175.800 -0.016 0.000 1.144 39 F CA -0.481 57.480 58.000 -0.064 0.000 0.924 39 F CB 0.900 39.882 39.000 -0.030 0.000 1.181 39 F HN 0.279 nan 8.300 nan 0.000 0.438 40 R N 4.074 124.223 120.500 -0.584 0.000 2.673 40 R HA 0.425 4.765 4.340 0.000 0.000 0.281 40 R C -1.512 174.489 176.300 -0.498 0.000 0.991 40 R CA -0.944 54.882 56.100 -0.456 0.000 0.896 40 R CB 1.960 32.085 30.300 -0.291 0.000 1.201 40 R HN 0.983 nan 8.270 nan 0.000 0.457 41 H N -1.998 116.852 119.070 -0.367 0.000 3.012 41 H HA 0.843 5.399 4.556 0.000 0.000 0.367 41 H C -0.331 174.857 175.328 -0.233 0.000 1.211 41 H CA -0.783 55.121 56.048 -0.240 0.000 1.139 41 H CB 2.271 31.979 29.762 -0.089 0.000 1.838 41 H HN 0.878 nan 8.280 nan 0.000 0.550 42 G N 0.207 108.737 108.800 -0.450 0.000 2.322 42 G HA2 0.359 4.319 3.960 0.000 0.000 0.295 42 G HA3 0.359 4.319 3.960 0.000 0.000 0.295 42 G C -3.322 170.949 174.900 -1.049 0.000 1.369 42 G CA -1.124 43.606 45.100 -0.616 0.000 0.821 42 G HN 0.632 nan 8.290 nan 0.000 0.536 43 P HA 0.195 nan 4.420 nan 0.000 0.271 43 P C -0.713 176.448 177.300 -0.232 0.000 1.218 43 P CA -0.337 62.609 63.100 -0.257 0.000 0.780 43 P CB 0.877 32.581 31.700 0.007 0.000 0.901 44 N N 2.452 121.055 118.700 -0.160 0.000 2.415 44 N HA 0.053 4.794 4.740 0.000 0.000 0.246 44 N C 0.968 176.352 175.510 -0.210 0.000 1.078 44 N CA -0.196 52.758 53.050 -0.161 0.000 0.942 44 N CB 0.159 38.597 38.487 -0.081 0.000 1.140 44 N HN 0.104 nan 8.380 nan 0.000 0.501 45 R N 1.623 121.905 120.500 -0.364 0.000 2.200 45 R HA -0.018 4.322 4.340 0.000 0.000 0.208 45 R C -0.310 175.557 176.300 -0.721 0.000 1.033 45 R CA 0.127 55.865 56.100 -0.604 0.000 1.000 45 R CB -0.771 28.923 30.300 -1.011 0.000 0.906 45 R HN 0.684 nan 8.270 nan 0.000 0.462 46 D N 0.379 120.455 120.400 -0.540 0.000 2.886 46 D HA -0.200 4.440 4.640 0.000 0.000 0.221 46 D C 0.031 176.187 176.300 -0.241 0.000 1.227 46 D CA 0.177 54.003 54.000 -0.290 0.000 0.746 46 D CB -1.041 39.672 40.800 -0.144 0.000 0.935 46 D HN 0.056 nan 8.370 nan 0.000 0.399 47 F N 0.487 120.437 119.950 0.000 0.000 2.365 47 F HA 0.008 4.535 4.527 0.000 0.000 0.300 47 F C 2.222 178.023 175.800 0.001 0.000 1.090 47 F CA 0.999 58.999 58.000 -0.000 0.000 1.408 47 F CB -0.095 38.903 39.000 -0.003 0.000 1.060 47 F HN 0.304 nan 8.300 nan 0.000 0.534 48 E N -0.177 120.110 120.200 0.145 0.000 2.474 48 E HA 0.001 4.351 4.350 0.000 0.000 0.195 48 E C 0.225 176.853 176.600 0.047 0.000 1.039 48 E CA 0.066 56.519 56.400 0.088 0.000 0.881 48 E CB 0.002 29.746 29.700 0.072 0.000 0.970 48 E HN 0.274 nan 8.360 nan 0.000 0.486 49 Q N -0.202 119.614 119.800 0.027 0.000 2.487 49 Q HA -0.234 4.106 4.340 0.000 0.000 0.279 49 Q C 0.043 176.048 176.000 0.008 0.000 1.228 49 Q CA 0.838 56.646 55.803 0.009 0.000 0.873 49 Q CB -1.993 26.753 28.738 0.014 0.000 1.260 49 Q HN 0.333 nan 8.270 nan 0.000 0.471 50 K N 0.255 120.663 120.400 0.012 0.000 2.414 50 K HA 0.154 4.474 4.320 0.000 0.000 0.204 50 K C 0.516 177.134 176.600 0.030 0.000 1.026 50 K CA 0.752 57.050 56.287 0.020 0.000 1.108 50 K CB 0.804 33.319 32.500 0.025 0.000 0.855 50 K HN 0.354 nan 8.250 nan 0.000 0.517 51 S N -0.757 114.959 115.700 0.026 0.000 2.665 51 S HA 0.156 4.626 4.470 0.000 0.000 0.226 51 S C 0.317 174.933 174.600 0.026 0.000 0.773 51 S CA -0.575 57.667 58.200 0.070 0.000 1.041 51 S CB 0.132 63.403 63.200 0.118 0.000 1.570 51 S HN -0.005 nan 8.310 nan 0.000 0.470 52 E N 2.108 122.289 120.200 -0.032 0.000 2.268 52 E HA -0.036 4.315 4.350 0.000 0.000 0.195 52 E C 1.869 178.405 176.600 -0.107 0.000 0.995 52 E CA 0.340 56.709 56.400 -0.053 0.000 0.836 52 E CB -0.171 29.502 29.700 -0.045 0.000 0.763 52 E HN 0.678 nan 8.360 nan 0.000 0.491 53 R N 0.090 120.458 120.500 -0.220 0.000 2.154 53 R HA -0.167 4.173 4.340 0.000 0.000 0.248 53 R C 0.073 176.089 176.300 -0.473 0.000 1.155 53 R CA 1.128 56.966 56.100 -0.437 0.000 0.979 53 R CB 0.037 29.879 30.300 -0.763 0.000 0.869 53 R HN 0.065 nan 8.270 nan 0.000 0.452 54 Y N -0.071 120.227 120.300 -0.003 0.000 2.842 54 Y HA 0.308 4.859 4.550 0.000 0.000 0.334 54 Y C -1.746 174.160 175.900 0.009 0.000 1.019 54 Y CA -3.001 55.102 58.100 0.006 0.000 1.258 54 Y CB 1.578 40.031 38.460 -0.012 0.000 1.106 54 Y HN 0.077 nan 8.280 nan 0.000 0.545 55 P HA -0.089 nan 4.420 nan 0.000 0.233 55 P C -0.517 176.891 177.300 0.179 0.000 1.167 55 P CA 1.127 64.299 63.100 0.120 0.000 0.770 55 P CB 0.505 32.268 31.700 0.105 0.000 0.837 56 Y N -0.663 119.685 120.300 0.079 0.000 2.544 56 Y HA 0.584 5.134 4.550 0.000 0.000 0.342 56 Y C -0.142 175.806 175.900 0.081 0.000 1.062 56 Y CA -0.355 57.792 58.100 0.078 0.000 1.023 56 Y CB 2.041 40.556 38.460 0.093 0.000 1.308 56 Y HN -0.068 nan 8.280 nan 0.000 0.457 57 G N 2.354 111.082 108.800 -0.119 0.000 2.645 57 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 57 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 57 G C -2.179 172.755 174.900 0.057 0.000 1.415 57 G CA -0.666 44.431 45.100 -0.004 0.000 0.785 57 G HN 0.765 nan 8.290 nan 0.000 0.483 58 F N -1.657 118.239 119.950 -0.089 0.000 2.626 58 F HA 0.872 5.399 4.527 0.000 0.000 0.311 58 F C -1.720 173.970 175.800 -0.182 0.000 1.088 58 F CA -1.602 56.299 58.000 -0.165 0.000 0.949 58 F CB 2.042 40.959 39.000 -0.139 0.000 1.322 58 F HN 0.523 nan 8.300 nan 0.000 0.461 59 L N 2.634 123.814 121.223 -0.072 0.000 2.356 59 L HA 0.741 5.081 4.340 0.000 0.000 0.277 59 L C -1.270 175.548 176.870 -0.087 0.000 0.996 59 L CA -0.424 54.331 54.840 -0.142 0.000 0.822 59 L CB 1.412 43.330 42.059 -0.235 0.000 1.256 59 L HN 0.993 nan 8.230 nan 0.000 0.413 60 C N 2.155 121.435 119.300 -0.033 0.000 2.355 60 C HA 0.719 5.179 4.460 0.000 0.000 0.332 60 C C 0.256 174.941 174.990 -0.508 0.000 1.255 60 C CA -0.677 58.176 59.018 -0.275 0.000 1.792 60 C CB 1.035 28.481 27.740 -0.491 0.000 2.300 60 C HN 0.813 nan 8.230 nan 0.000 0.515 61 T N 3.351 117.567 114.554 -0.563 0.000 2.749 61 T HA 0.543 4.893 4.350 0.000 0.000 0.287 61 T C -0.718 173.725 174.700 -0.428 0.000 0.970 61 T CA 0.088 61.962 62.100 -0.377 0.000 0.980 61 T CB 0.085 68.772 68.868 -0.301 0.000 0.924 61 T HN 0.391 nan 8.240 nan 0.000 0.456 62 F N 1.232 121.225 119.950 0.071 0.000 2.469 62 F HA 0.345 4.872 4.527 0.000 0.000 0.332 62 F C 1.853 177.692 175.800 0.065 0.000 1.103 62 F CA -1.081 56.931 58.000 0.020 0.000 0.979 62 F CB 1.401 40.373 39.000 -0.047 0.000 1.137 62 F HN 0.461 nan 8.300 nan 0.000 0.463 63 T N 0.588 115.281 114.554 0.233 0.000 2.737 63 T HA -0.122 4.228 4.350 0.000 0.000 0.269 63 T C -0.118 174.677 174.700 0.159 0.000 1.040 63 T CA 2.025 64.221 62.100 0.160 0.000 1.142 63 T CB -0.488 68.450 68.868 0.115 0.000 0.861 63 T HN 0.778 nan 8.240 nan 0.000 0.456 64 D N -1.529 118.961 120.400 0.150 0.000 2.738 64 D HA 0.285 4.925 4.640 0.000 0.000 0.308 64 D C 0.322 176.588 176.300 -0.057 0.000 1.311 64 D CA -0.850 53.223 54.000 0.121 0.000 0.799 64 D CB 0.575 41.452 40.800 0.128 0.000 1.332 64 D HN -0.185 nan 8.370 nan 0.000 0.441 65 K N 0.184 120.423 120.400 -0.268 0.000 2.147 65 K HA 0.111 4.431 4.320 0.000 0.000 0.205 65 K C 1.748 178.168 176.600 -0.300 0.000 1.049 65 K CA 1.979 57.962 56.287 -0.508 0.000 0.936 65 K CB -0.772 31.109 32.500 -1.031 0.000 0.722 65 K HN 0.457 nan 8.250 nan 0.000 0.446 66 A N 0.837 123.559 122.820 -0.164 0.000 1.865 66 A HA -0.116 4.204 4.320 0.000 0.000 0.217 66 A C 2.448 179.956 177.584 -0.127 0.000 1.191 66 A CA 2.262 54.234 52.037 -0.107 0.000 0.623 66 A CB -1.305 17.672 19.000 -0.039 0.000 0.826 66 A HN 0.450 nan 8.150 nan 0.000 0.444 67 A N -0.626 122.130 122.820 -0.106 0.000 1.908 67 A HA -0.077 4.243 4.320 0.000 0.000 0.218 67 A C 2.168 179.516 177.584 -0.395 0.000 1.181 67 A CA 1.853 53.836 52.037 -0.089 0.000 0.627 67 A CB -0.694 18.361 19.000 0.092 0.000 0.818 67 A HN 0.801 nan 8.150 nan 0.000 0.445 68 L N 0.067 120.838 121.223 -0.753 0.000 2.042 68 L HA -0.183 4.157 4.340 0.000 0.000 0.210 68 L C 1.604 178.125 176.870 -0.581 0.000 1.076 68 L CA 2.615 56.707 54.840 -1.248 0.000 0.749 68 L CB -0.654 40.808 42.059 -0.996 0.000 0.893 68 L HN 0.331 nan 8.230 nan 0.000 0.432 69 D N -0.153 120.039 120.400 -0.347 0.000 2.144 69 D HA -0.122 4.518 4.640 0.000 0.000 0.199 69 D C 2.216 178.446 176.300 -0.116 0.000 0.984 69 D CA 1.431 55.315 54.000 -0.193 0.000 0.834 69 D CB -0.196 40.517 40.800 -0.145 0.000 0.955 69 D HN 0.515 nan 8.370 nan 0.000 0.465 70 A N 0.051 122.814 122.820 -0.096 0.000 1.933 70 A HA -0.204 4.116 4.320 0.000 0.000 0.218 70 A C 2.164 179.777 177.584 0.049 0.000 1.175 70 A CA 1.250 53.282 52.037 -0.009 0.000 0.628 70 A CB -0.937 18.072 19.000 0.016 0.000 0.814 70 A HN 0.400 nan 8.150 nan 0.000 0.444 71 Y N 0.453 120.657 120.300 -0.160 0.000 2.220 71 Y HA 0.050 4.600 4.550 0.000 0.000 0.291 71 Y C 2.524 178.286 175.900 -0.231 0.000 1.129 71 Y CA 1.026 59.032 58.100 -0.156 0.000 1.161 71 Y CB -0.533 37.818 38.460 -0.181 0.000 0.997 71 Y HN 0.289 nan 8.280 nan 0.000 0.522 72 A N 0.481 123.178 122.820 -0.204 0.000 1.892 72 A HA -0.233 4.087 4.320 0.000 0.000 0.218 72 A C 2.215 179.819 177.584 0.034 0.000 1.188 72 A CA 3.001 54.925 52.037 -0.189 0.000 0.631 72 A CB -1.644 17.313 19.000 -0.071 0.000 0.822 72 A HN 0.710 nan 8.150 nan 0.000 0.447 73 V N -3.480 116.440 119.914 0.010 0.000 3.306 73 V HA 0.059 4.180 4.120 0.000 0.000 0.264 73 V C 1.095 177.208 176.094 0.033 0.000 1.149 73 V CA 0.728 63.043 62.300 0.025 0.000 1.143 73 V CB -1.262 30.558 31.823 -0.006 0.000 0.767 73 V HN 0.610 nan 8.190 nan 0.000 0.476 74 H N 3.003 122.051 119.070 -0.037 0.000 2.964 74 H HA 0.172 4.728 4.556 0.000 0.000 0.328 74 H C -1.603 173.704 175.328 -0.036 0.000 1.030 74 H CA -1.351 54.676 56.048 -0.035 0.000 1.445 74 H CB 1.932 31.669 29.762 -0.041 0.000 1.449 74 H HN 0.186 nan 8.280 nan 0.000 0.581 75 P HA -0.128 nan 4.420 nan 0.000 0.218 75 P C 1.297 178.633 177.300 0.060 0.000 1.148 75 P CA 1.302 64.373 63.100 -0.048 0.000 0.822 75 P CB 0.183 31.808 31.700 -0.125 0.000 0.784 76 T N -1.428 113.290 114.554 0.273 0.000 2.777 76 T HA -0.190 4.160 4.350 0.000 0.000 0.266 76 T C 1.784 176.483 174.700 -0.002 0.000 1.040 76 T CA 1.181 63.356 62.100 0.125 0.000 1.141 76 T CB -1.058 67.865 68.868 0.092 0.000 0.868 76 T HN 0.330 nan 8.240 nan 0.000 0.444 77 H N 1.351 120.360 119.070 -0.101 0.000 2.321 77 H HA -0.062 4.494 4.556 0.000 0.000 0.300 77 H C 2.233 177.467 175.328 -0.155 0.000 1.087 77 H CA 1.596 57.484 56.048 -0.267 0.000 1.319 77 H CB -0.067 29.337 29.762 -0.597 0.000 1.379 77 H HN 0.425 nan 8.280 nan 0.000 0.501 78 Q N 0.227 119.858 119.800 -0.282 0.000 2.112 78 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 78 Q C 2.627 178.508 176.000 -0.197 0.000 0.987 78 Q CA 1.602 57.257 55.803 -0.247 0.000 0.858 78 Q CB -0.066 28.617 28.738 -0.093 0.000 0.905 78 Q HN 0.401 nan 8.270 nan 0.000 0.420 79 R N -0.071 120.346 120.500 -0.138 0.000 2.075 79 R HA -0.106 4.234 4.340 0.000 0.000 0.232 79 R C 2.150 178.378 176.300 -0.120 0.000 1.126 79 R CA 1.194 57.231 56.100 -0.104 0.000 0.963 79 R CB -0.182 30.077 30.300 -0.068 0.000 0.858 79 R HN 0.240 nan 8.270 nan 0.000 0.435 80 A N 0.015 122.743 122.820 -0.153 0.000 1.930 80 A HA -0.026 4.295 4.320 0.000 0.000 0.217 80 A C 2.295 179.808 177.584 -0.118 0.000 1.175 80 A CA 1.509 53.470 52.037 -0.127 0.000 0.627 80 A CB -1.072 17.852 19.000 -0.126 0.000 0.815 80 A HN 0.559 nan 8.150 nan 0.000 0.443 81 G N -0.124 108.533 108.800 -0.238 0.000 2.442 81 G HA2 0.168 4.128 3.960 0.000 0.000 0.219 81 G HA3 0.168 4.128 3.960 0.000 0.000 0.219 81 G C 1.013 175.868 174.900 -0.074 0.000 1.141 81 G CA 0.968 45.963 45.100 -0.175 0.000 0.763 81 G HN 0.815 nan 8.290 nan 0.000 0.554 85 V N 1.427 121.371 119.914 0.050 0.000 2.287 85 V HA -0.291 3.829 4.120 0.000 0.000 0.248 85 V C 2.680 178.792 176.094 0.030 0.000 1.053 85 V CA 2.481 64.807 62.300 0.043 0.000 1.027 85 V CB -0.758 31.084 31.823 0.032 0.000 0.646 85 V HN 0.506 nan 8.190 nan 0.000 0.447 86 A N -0.758 122.072 122.820 0.017 0.000 2.076 86 A HA -0.189 4.131 4.320 0.000 0.000 0.220 86 A C 2.274 179.865 177.584 0.012 0.000 1.160 86 A CA 2.207 54.249 52.037 0.010 0.000 0.653 86 A CB -0.398 18.602 19.000 -0.001 0.000 0.801 86 A HN 0.540 nan 8.150 nan 0.000 0.455 87 S N -2.193 113.518 115.700 0.019 0.000 2.540 87 S HA 0.191 4.661 4.470 0.000 0.000 0.218 87 S C 0.244 174.862 174.600 0.030 0.000 0.977 87 S CA -0.246 57.964 58.200 0.017 0.000 0.918 87 S CB -0.135 63.073 63.200 0.012 0.000 0.806 87 S HN 0.586 nan 8.310 nan 0.000 0.496 88 C N 1.524 120.849 119.300 0.042 0.000 2.470 88 C HA 0.542 5.002 4.460 0.000 0.000 0.341 88 C C 0.607 175.622 174.990 0.042 0.000 1.190 88 C CA -1.352 57.699 59.018 0.054 0.000 1.904 88 C CB 1.081 28.869 27.740 0.080 0.000 2.354 88 C HN 0.434 nan 8.230 nan 0.000 0.509 89 R N 2.170 122.695 120.500 0.041 0.000 2.421 89 R HA 0.030 4.370 4.340 0.000 0.000 0.305 89 R C 0.198 176.517 176.300 0.032 0.000 1.039 89 R CA 0.673 56.789 56.100 0.028 0.000 1.003 89 R CB -0.096 30.213 30.300 0.016 0.000 0.959 89 R HN 0.814 nan 8.270 nan 0.000 0.427 90 N N 2.977 121.691 118.700 0.024 0.000 2.735 90 N HA -0.222 4.518 4.740 0.000 0.000 0.248 90 N C 0.641 176.170 175.510 0.032 0.000 1.083 90 N CA 1.238 54.303 53.050 0.025 0.000 0.703 90 N CB -1.381 37.120 38.487 0.023 0.000 1.005 90 N HN 1.050 nan 8.380 nan 0.000 0.550 91 G N 0.443 109.264 108.800 0.034 0.000 2.629 91 G HA2 -0.347 3.613 3.960 0.000 0.000 0.313 91 G HA3 -0.347 3.613 3.960 0.000 0.000 0.313 91 G C 1.120 176.050 174.900 0.051 0.000 1.217 91 G CA 1.967 47.090 45.100 0.038 0.000 0.994 91 G HN 1.183 nan 8.290 nan 0.000 0.549 92 A N -0.584 122.265 122.820 0.049 0.000 2.070 92 A HA 0.084 4.404 4.320 0.000 0.000 0.220 92 A C 1.908 179.529 177.584 0.061 0.000 1.159 92 A CA 2.456 54.528 52.037 0.057 0.000 0.656 92 A CB -0.507 18.523 19.000 0.051 0.000 0.800 92 A HN 0.615 nan 8.150 nan 0.000 0.453 93 D N -0.262 120.172 120.400 0.056 0.000 2.310 93 D HA -0.009 4.631 4.640 0.000 0.000 0.212 93 D C 1.531 177.883 176.300 0.086 0.000 0.965 93 D CA 1.262 55.298 54.000 0.061 0.000 0.879 93 D CB -0.279 40.548 40.800 0.046 0.000 0.921 93 D HN 0.435 nan 8.370 nan 0.000 0.510 94 G N -0.159 108.698 108.800 0.094 0.000 3.609 94 G HA2 0.339 4.299 3.960 0.000 0.000 0.280 94 G HA3 0.339 4.299 3.960 0.000 0.000 0.280 94 G C 0.173 175.182 174.900 0.181 0.000 1.155 94 G CA -0.248 44.934 45.100 0.136 0.000 0.876 94 G HN 0.133 nan 8.290 nan 0.000 0.535 95 I N 0.979 121.629 120.570 0.133 0.000 2.439 95 I HA 0.291 4.461 4.170 0.000 0.000 0.285 95 I C -1.172 174.943 176.117 -0.003 0.000 1.021 95 I CA -0.923 60.419 61.300 0.071 0.000 1.091 95 I CB 2.383 40.422 38.000 0.066 0.000 1.242 95 I HN -0.117 nan 8.210 nan 0.000 0.439 96 L N 8.625 129.750 121.223 -0.163 0.000 2.265 96 L HA 0.524 4.864 4.340 0.000 0.000 0.288 96 L C -0.640 176.077 176.870 -0.256 0.000 1.058 96 L CA -0.101 54.591 54.840 -0.247 0.000 0.809 96 L CB 1.251 42.985 42.059 -0.541 0.000 1.179 96 L HN 0.308 nan 8.230 nan 0.000 0.429 97 V N 5.819 125.632 119.914 -0.168 0.000 2.459 97 V HA 0.586 4.706 4.120 0.000 0.000 0.295 97 V C -0.404 175.604 176.094 -0.143 0.000 1.029 97 V CA -0.704 61.474 62.300 -0.204 0.000 0.874 97 V CB 1.868 33.621 31.823 -0.116 0.000 0.985 97 V HN 0.489 nan 8.190 nan 0.000 0.438 98 V N 3.305 123.114 119.914 -0.176 0.000 2.588 98 V HA 0.504 4.625 4.120 0.000 0.000 0.304 98 V C -0.869 175.215 176.094 -0.018 0.000 1.042 98 V CA -0.567 61.685 62.300 -0.081 0.000 0.877 98 V CB 2.157 33.927 31.823 -0.088 0.000 0.996 98 V HN 0.891 nan 8.190 nan 0.000 0.425 99 D N 5.541 125.980 120.400 0.066 0.000 2.432 99 D HA 0.339 4.979 4.640 0.000 0.000 0.265 99 D C -0.412 175.963 176.300 0.124 0.000 1.160 99 D CA -0.164 53.924 54.000 0.147 0.000 0.911 99 D CB 1.804 42.704 40.800 0.168 0.000 1.052 99 D HN 0.326 nan 8.370 nan 0.000 0.508 100 L N 1.429 122.725 121.223 0.121 0.000 2.361 100 L HA 0.160 4.501 4.340 0.000 0.000 0.278 100 L C 1.001 177.912 176.870 0.068 0.000 1.113 100 L CA -0.060 54.825 54.840 0.075 0.000 0.849 100 L CB 0.842 42.927 42.059 0.044 0.000 1.155 100 L HN 0.193 nan 8.230 nan 0.000 0.452 101 E N 4.162 124.405 120.200 0.072 0.000 1.996 101 E HA 0.332 4.682 4.350 0.000 0.000 0.280 101 E C -0.657 175.935 176.600 -0.014 0.000 1.092 101 E CA -0.478 55.971 56.400 0.083 0.000 0.862 101 E CB 0.801 30.584 29.700 0.139 0.000 1.066 101 E HN 0.457 nan 8.360 nan 0.000 0.396 102 V N 0.000 119.856 119.914 -0.097 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 102 V CB 0.000 31.526 31.823 -0.495 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556