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 1b3s_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEFY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 3 K N 0.704 121.104 120.400 0.000 0.000 2.545 3 K HA 0.748 5.068 4.320 0.000 0.000 0.252 3 K C -1.844 174.749 176.600 -0.012 0.000 0.948 3 K CA -0.505 55.782 56.287 0.000 0.000 0.827 3 K CB 1.872 34.371 32.500 -0.002 0.000 1.128 3 K HN 0.273 nan 8.250 nan 0.000 0.429 4 A N 3.799 126.608 122.820 -0.018 0.000 2.288 4 A HA 0.581 4.901 4.320 0.000 0.000 0.320 4 A C -0.955 176.586 177.584 -0.071 0.000 1.217 4 A CA -0.647 51.364 52.037 -0.043 0.000 0.840 4 A CB 1.198 20.178 19.000 -0.034 0.000 1.179 4 A HN 0.432 nan 8.150 nan 0.000 0.504 5 V N 3.432 123.300 119.914 -0.077 0.000 2.581 5 V HA 0.510 4.630 4.120 0.000 0.000 0.303 5 V C -0.377 175.630 176.094 -0.145 0.000 1.041 5 V CA -0.277 61.973 62.300 -0.084 0.000 0.907 5 V CB 1.590 33.384 31.823 -0.049 0.000 0.994 5 V HN 0.742 nan 8.190 nan 0.000 0.442 6 I N 3.550 124.005 120.570 -0.191 0.000 2.468 6 I HA 0.358 4.528 4.170 0.000 0.000 0.284 6 I C -0.387 175.630 176.117 -0.166 0.000 1.038 6 I CA -0.303 60.813 61.300 -0.307 0.000 1.083 6 I CB 1.461 39.011 38.000 -0.749 0.000 1.223 6 I HN 0.581 nan 8.210 nan 0.000 0.443 7 N N 4.654 123.297 118.700 -0.095 0.000 2.482 7 N HA 0.161 4.901 4.740 0.000 0.000 0.242 7 N C 1.422 176.932 175.510 0.000 0.000 1.100 7 N CA -0.144 52.896 53.050 -0.017 0.000 0.946 7 N CB 1.281 39.760 38.487 -0.012 0.000 1.227 7 N HN 0.840 nan 8.380 nan 0.000 0.508 8 G N 1.969 110.820 108.800 0.085 0.000 2.475 8 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 8 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 8 G C 1.457 176.399 174.900 0.070 0.000 1.125 8 G CA 0.635 45.823 45.100 0.146 0.000 0.755 8 G HN 0.631 nan 8.290 nan 0.000 0.565 9 E N 0.225 120.455 120.200 0.050 0.000 2.347 9 E HA -0.082 4.268 4.350 0.000 0.000 0.196 9 E C 1.825 178.432 176.600 0.012 0.000 1.008 9 E CA 0.704 57.120 56.400 0.027 0.000 0.852 9 E CB -0.271 29.444 29.700 0.026 0.000 0.783 9 E HN 0.348 nan 8.360 nan 0.000 0.505 10 Q N 0.271 120.074 119.800 0.005 0.000 2.425 10 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 10 Q C 0.272 176.266 176.000 -0.010 0.000 0.933 10 Q CA 0.037 55.837 55.803 -0.006 0.000 0.939 10 Q CB 0.447 29.177 28.738 -0.014 0.000 1.044 10 Q HN 0.306 nan 8.270 nan 0.000 0.513 11 I N 2.131 122.695 120.570 -0.009 0.000 2.312 11 I HA 0.119 4.290 4.170 0.000 0.000 0.291 11 I C 0.984 177.100 176.117 -0.002 0.000 1.031 11 I CA 0.099 61.392 61.300 -0.011 0.000 1.293 11 I CB 0.903 38.896 38.000 -0.012 0.000 1.403 11 I HN -0.058 nan 8.210 nan 0.000 0.484 12 R N 3.551 124.051 120.500 -0.000 0.000 2.397 12 R HA 0.200 4.540 4.340 0.000 0.000 0.241 12 R C 0.302 176.607 176.300 0.008 0.000 0.914 12 R CA 0.046 56.147 56.100 0.003 0.000 1.071 12 R CB 0.265 30.567 30.300 0.003 0.000 1.116 12 R HN 0.709 nan 8.270 nan 0.000 0.524 13 S N -1.002 114.705 115.700 0.012 0.000 2.615 13 S HA 0.236 4.706 4.470 0.000 0.000 0.269 13 S C 0.522 175.142 174.600 0.032 0.000 1.161 13 S CA -0.855 57.358 58.200 0.023 0.000 0.817 13 S CB 0.969 64.185 63.200 0.027 0.000 1.131 13 S HN -0.079 nan 8.310 nan 0.000 0.467 14 I N 1.767 122.367 120.570 0.051 0.000 2.286 14 I HA -0.011 4.159 4.170 0.000 0.000 0.248 14 I C 2.324 178.513 176.117 0.119 0.000 1.115 14 I CA 2.124 63.470 61.300 0.077 0.000 1.392 14 I CB -0.808 37.256 38.000 0.107 0.000 1.065 14 I HN 0.819 nan 8.210 nan 0.000 0.418 15 S N 0.204 115.971 115.700 0.112 0.000 2.359 15 S HA -0.229 4.241 4.470 0.000 0.000 0.224 15 S C 1.865 176.522 174.600 0.096 0.000 1.035 15 S CA 1.787 60.059 58.200 0.119 0.000 1.018 15 S CB -0.522 62.719 63.200 0.068 0.000 0.876 15 S HN 0.560 nan 8.310 nan 0.000 0.448 16 D N 0.792 121.222 120.400 0.049 0.000 2.116 16 D HA -0.125 4.515 4.640 0.000 0.000 0.193 16 D C 1.957 178.258 176.300 0.002 0.000 0.998 16 D CA 1.089 55.102 54.000 0.022 0.000 0.836 16 D CB -0.502 40.300 40.800 0.003 0.000 0.951 16 D HN 0.284 nan 8.370 nan 0.000 0.449 17 L N 1.176 122.382 121.223 -0.027 0.000 1.990 17 L HA -0.208 4.132 4.340 0.000 0.000 0.213 17 L C 2.297 179.117 176.870 -0.084 0.000 1.072 17 L CA 1.877 56.651 54.840 -0.110 0.000 0.755 17 L CB -0.827 41.148 42.059 -0.139 0.000 0.889 17 L HN 0.181 nan 8.230 nan 0.000 0.432 18 H N -1.112 118.006 119.070 0.081 0.000 2.389 18 H HA -0.116 4.440 4.556 0.000 0.000 0.299 18 H C 2.259 177.688 175.328 0.169 0.000 1.081 18 H CA 1.668 57.825 56.048 0.181 0.000 1.345 18 H CB 0.051 29.930 29.762 0.196 0.000 1.393 18 H HN 0.507 nan 8.280 nan 0.000 0.520 19 Q N -0.184 119.741 119.800 0.209 0.000 2.084 19 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 19 Q C 2.291 178.319 176.000 0.046 0.000 0.978 19 Q CA 1.999 57.874 55.803 0.121 0.000 0.844 19 Q CB 0.102 28.886 28.738 0.076 0.000 0.898 19 Q HN 0.337 nan 8.270 nan 0.000 0.426 20 T N 0.907 115.464 114.554 0.004 0.000 2.746 20 T HA -0.119 4.231 4.350 0.000 0.000 0.267 20 T C 1.719 176.382 174.700 -0.062 0.000 1.039 20 T CA 0.903 62.973 62.100 -0.050 0.000 1.142 20 T CB -0.180 68.626 68.868 -0.102 0.000 0.866 20 T HN 0.191 nan 8.240 nan 0.000 0.444 21 L N 0.697 121.892 121.223 -0.048 0.000 2.046 21 L HA -0.106 4.234 4.340 0.000 0.000 0.208 21 L C 2.683 179.480 176.870 -0.122 0.000 1.077 21 L CA 1.390 56.197 54.840 -0.055 0.000 0.747 21 L CB -0.512 41.554 42.059 0.012 0.000 0.896 21 L HN 0.267 nan 8.230 nan 0.000 0.432 22 K N 0.990 121.313 120.400 -0.129 0.000 2.034 22 K HA -0.238 4.082 4.320 0.000 0.000 0.214 22 K C 2.113 178.640 176.600 -0.122 0.000 1.051 22 K CA 1.930 58.097 56.287 -0.201 0.000 0.931 22 K CB 0.023 32.505 32.500 -0.030 0.000 0.715 22 K HN 0.292 nan 8.250 nan 0.000 0.446 23 K N -0.168 120.192 120.400 -0.066 0.000 2.062 23 K HA -0.079 4.241 4.320 0.000 0.000 0.205 23 K C 1.986 178.558 176.600 -0.048 0.000 1.051 23 K CA 0.936 57.194 56.287 -0.049 0.000 0.941 23 K CB -0.164 32.315 32.500 -0.035 0.000 0.719 23 K HN 0.144 nan 8.250 nan 0.000 0.440 24 E N 1.237 121.404 120.200 -0.055 0.000 2.153 24 E HA -0.070 4.280 4.350 0.000 0.000 0.194 24 E C 1.840 178.419 176.600 -0.035 0.000 0.988 24 E CA 0.944 57.315 56.400 -0.048 0.000 0.811 24 E CB -0.006 29.657 29.700 -0.062 0.000 0.746 24 E HN 0.350 nan 8.360 nan 0.000 0.466 25 L N -0.303 120.894 121.223 -0.043 0.000 2.667 25 L HA 0.318 4.658 4.340 0.000 0.000 0.232 25 L C 0.574 177.443 176.870 -0.001 0.000 1.138 25 L CA 0.009 54.836 54.840 -0.023 0.000 0.921 25 L CB 0.121 42.166 42.059 -0.023 0.000 1.180 25 L HN -0.083 nan 8.230 nan 0.000 0.487 26 A N 0.760 123.576 122.820 -0.008 0.000 2.610 26 A HA -0.201 4.119 4.320 0.000 0.000 0.299 26 A C 0.255 177.925 177.584 0.143 0.000 1.487 26 A CA 0.514 52.581 52.037 0.050 0.000 0.743 26 A CB -2.212 16.823 19.000 0.058 0.000 1.070 26 A HN 0.348 nan 8.150 nan 0.000 0.439 27 L N -0.393 120.789 121.223 -0.069 0.000 2.456 27 L HA 0.401 4.741 4.340 0.000 0.000 0.257 27 L C -1.511 175.154 176.870 -0.343 0.000 1.162 27 L CA -2.259 52.383 54.840 -0.330 0.000 0.808 27 L CB 0.216 41.866 42.059 -0.681 0.000 1.136 27 L HN 0.185 nan 8.230 nan 0.000 0.466 28 P HA -0.103 nan 4.420 nan 0.000 0.266 28 P C 0.302 177.442 177.300 -0.267 0.000 1.186 28 P CA 0.274 62.979 63.100 -0.657 0.000 0.767 28 P CB 0.454 31.589 31.700 -0.941 0.000 0.820 29 E N 1.072 121.132 120.200 -0.234 0.000 2.110 29 E HA -0.170 4.180 4.350 0.000 0.000 0.193 29 E C 0.204 176.460 176.600 -0.575 0.000 0.988 29 E CA 1.158 57.309 56.400 -0.415 0.000 0.804 29 E CB -0.138 29.223 29.700 -0.564 0.000 0.745 29 E HN 0.382 nan 8.360 nan 0.000 0.458 30 F N 0.371 120.303 119.950 -0.030 0.000 2.923 30 F HA 0.157 4.685 4.527 0.000 0.000 0.314 30 F C -0.326 175.444 175.800 -0.049 0.000 1.196 30 F CA -0.869 57.111 58.000 -0.033 0.000 1.320 30 F CB -0.372 38.607 39.000 -0.034 0.000 0.953 30 F HN -0.006 nan 8.300 nan 0.000 0.505 31 Y N 0.952 121.196 120.300 -0.093 0.000 2.881 31 Y HA 0.132 4.682 4.550 0.000 0.000 0.335 31 Y C 1.571 177.419 175.900 -0.085 0.000 1.263 31 Y CA -0.035 57.975 58.100 -0.150 0.000 1.572 31 Y CB 0.782 39.131 38.460 -0.185 0.000 1.237 31 Y HN 0.324 nan 8.280 nan 0.000 0.568 32 G N 3.366 111.857 108.800 -0.517 0.000 2.462 32 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 32 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 32 G C 0.356 174.800 174.900 -0.760 0.000 1.121 32 G CA 0.703 45.492 45.100 -0.518 0.000 0.758 32 G HN 0.934 nan 8.290 nan 0.000 0.559 33 E N -0.666 118.634 120.200 -1.501 0.000 2.340 33 E HA -0.203 4.147 4.350 0.000 0.000 0.240 33 E C -0.325 175.548 176.600 -1.211 0.000 1.154 33 E CA 0.546 56.217 56.400 -1.215 0.000 0.717 33 E CB -1.712 27.674 29.700 -0.524 0.000 1.250 33 E HN 0.882 nan 8.360 nan 0.000 0.386 34 N N -2.098 116.004 118.700 -0.996 0.000 2.825 34 N HA 0.407 5.147 4.740 0.000 0.000 0.253 34 N C 0.474 175.922 175.510 -0.103 0.000 1.426 34 N CA -0.959 51.810 53.050 -0.468 0.000 0.851 34 N CB 0.494 38.828 38.487 -0.255 0.000 1.470 34 N HN -0.085 nan 8.380 nan 0.000 0.517 35 L N -0.515 120.754 121.223 0.078 0.000 2.017 35 L HA -0.135 4.205 4.340 0.000 0.000 0.208 35 L C 1.099 178.055 176.870 0.143 0.000 1.073 35 L CA 1.520 56.459 54.840 0.164 0.000 0.745 35 L CB -0.511 41.626 42.059 0.129 0.000 0.894 35 L HN 0.649 nan 8.230 nan 0.000 0.432 36 D N 0.382 120.830 120.400 0.080 0.000 2.104 36 D HA -0.188 4.453 4.640 0.000 0.000 0.194 36 D C 2.221 178.608 176.300 0.146 0.000 0.994 36 D CA 1.709 55.775 54.000 0.110 0.000 0.830 36 D CB -0.011 40.817 40.800 0.048 0.000 0.959 36 D HN 0.339 nan 8.370 nan 0.000 0.452 37 A N 0.777 123.625 122.820 0.047 0.000 1.933 37 A HA -0.135 4.185 4.320 0.000 0.000 0.218 37 A C 2.227 179.933 177.584 0.204 0.000 1.175 37 A CA 1.021 53.083 52.037 0.042 0.000 0.628 37 A CB -0.686 18.201 19.000 -0.190 0.000 0.814 37 A HN 0.253 nan 8.150 nan 0.000 0.444 38 L N -0.846 120.536 121.223 0.265 0.000 2.017 38 L HA -0.138 4.202 4.340 0.000 0.000 0.208 38 L C 2.331 179.307 176.870 0.175 0.000 1.073 38 L CA 2.172 57.190 54.840 0.297 0.000 0.745 38 L CB -0.584 41.668 42.059 0.322 0.000 0.894 38 L HN 0.693 nan 8.230 nan 0.000 0.432 39 W N 0.659 121.976 121.300 0.028 0.000 2.335 39 W HA -0.308 4.352 4.660 0.000 0.000 0.311 39 W C 2.056 178.593 176.519 0.030 0.000 1.213 39 W CA 1.962 59.312 57.345 0.007 0.000 1.274 39 W CB -0.306 29.165 29.460 0.018 0.000 1.148 39 W HN 0.449 nan 8.180 nan 0.000 0.498 40 D N -0.158 120.261 120.400 0.033 0.000 2.117 40 D HA -0.200 4.441 4.640 0.000 0.000 0.197 40 D C 2.245 178.507 176.300 -0.063 0.000 0.987 40 D CA 2.216 56.179 54.000 -0.061 0.000 0.829 40 D CB -0.604 40.230 40.800 0.058 0.000 0.961 40 D HN 0.020 nan 8.370 nan 0.000 0.460 41 C N -0.159 119.131 119.300 -0.016 0.000 2.440 41 C HA 0.013 4.473 4.460 0.000 0.000 0.278 41 C C 2.713 177.697 174.990 -0.010 0.000 1.295 41 C CA 0.219 59.225 59.018 -0.019 0.000 1.738 41 C CB -1.074 26.585 27.740 -0.136 0.000 1.987 41 C HN 0.452 nan 8.230 nan 0.000 0.492 42 L N 0.670 121.833 121.223 -0.100 0.000 2.109 42 L HA -0.063 4.278 4.340 0.000 0.000 0.207 42 L C 2.552 179.381 176.870 -0.069 0.000 1.086 42 L CA 1.950 56.748 54.840 -0.071 0.000 0.760 42 L CB -0.994 40.974 42.059 -0.151 0.000 0.910 42 L HN 0.477 nan 8.230 nan 0.000 0.437 43 T N -3.998 110.367 114.554 -0.314 0.000 3.081 43 T HA 0.180 4.530 4.350 0.000 0.000 0.250 43 T C 1.103 175.728 174.700 -0.123 0.000 1.100 43 T CA 0.530 62.434 62.100 -0.326 0.000 1.038 43 T CB 0.481 68.914 68.868 -0.724 0.000 0.962 43 T HN 0.317 nan 8.240 nan 0.000 0.516 44 G N -0.533 108.249 108.800 -0.029 0.000 5.252 44 G HA2 0.407 4.367 3.960 0.000 0.000 0.214 44 G HA3 0.407 4.367 3.960 0.000 0.000 0.214 44 G C -0.235 174.780 174.900 0.190 0.000 0.817 44 G CA -0.420 44.712 45.100 0.053 0.000 0.715 44 G HN 0.315 nan 8.290 nan 0.000 0.480 45 W N 0.174 121.427 121.300 -0.077 0.000 5.446 45 W HA 0.112 4.773 4.660 0.000 0.000 0.160 45 W C 0.070 176.504 176.519 -0.142 0.000 3.150 45 W CA 0.983 58.275 57.345 -0.088 0.000 1.891 45 W CB -0.063 29.350 29.460 -0.078 0.000 0.998 45 W HN 0.385 nan 8.180 nan 0.000 1.058 46 V N 3.209 123.218 119.914 0.158 0.000 2.901 46 V HA 0.143 4.263 4.120 0.000 0.000 0.307 46 V C 0.101 175.930 176.094 -0.442 0.000 1.084 46 V CA 0.253 62.489 62.300 -0.108 0.000 1.184 46 V CB 0.614 32.338 31.823 -0.165 0.000 0.941 46 V HN 0.262 nan 8.190 nan 0.000 0.493 47 E N 3.964 123.917 120.200 -0.412 0.000 2.301 47 E HA 0.425 4.775 4.350 0.000 0.000 0.275 47 E C -1.439 174.836 176.600 -0.541 0.000 1.030 47 E CA -0.651 55.522 56.400 -0.377 0.000 0.852 47 E CB 0.938 30.516 29.700 -0.205 0.000 1.060 47 E HN 0.763 nan 8.360 nan 0.000 0.401 48 Y N 2.147 122.444 120.300 -0.005 0.000 2.549 48 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 48 Y C -1.816 174.084 175.900 0.001 0.000 1.053 48 Y CA -2.480 55.625 58.100 0.008 0.000 1.105 48 Y CB 1.011 39.476 38.460 0.009 0.000 1.258 48 Y HN 0.582 nan 8.280 nan 0.000 0.478 49 P HA 0.307 nan 4.420 nan 0.000 0.274 49 P C -1.451 175.977 177.300 0.213 0.000 1.231 49 P CA -0.331 62.914 63.100 0.241 0.000 0.790 49 P CB 1.459 33.236 31.700 0.127 0.000 0.951 50 L N 2.426 123.844 121.223 0.324 0.000 2.362 50 L HA 0.502 4.842 4.340 0.000 0.000 0.271 50 L C -1.101 175.868 176.870 0.164 0.000 1.002 50 L CA -0.807 54.165 54.840 0.221 0.000 0.818 50 L CB 2.194 44.430 42.059 0.295 0.000 1.298 50 L HN 0.113 nan 8.230 nan 0.000 0.420 51 V N 5.575 125.545 119.914 0.093 0.000 2.409 51 V HA 0.454 4.574 4.120 0.000 0.000 0.291 51 V C -0.664 175.442 176.094 0.020 0.000 1.020 51 V CA -0.516 61.817 62.300 0.056 0.000 0.848 51 V CB 1.515 33.358 31.823 0.034 0.000 0.990 51 V HN 0.670 nan 8.190 nan 0.000 0.430 52 L N 4.904 126.117 121.223 -0.017 0.000 2.276 52 L HA 0.558 4.898 4.340 0.000 0.000 0.286 52 L C -0.096 176.743 176.870 -0.051 0.000 1.024 52 L CA 0.277 55.047 54.840 -0.116 0.000 0.826 52 L CB 1.234 43.073 42.059 -0.367 0.000 1.211 52 L HN 0.758 nan 8.230 nan 0.000 0.422 53 E N 5.421 125.604 120.200 -0.029 0.000 2.101 53 E HA 0.099 4.449 4.350 0.000 0.000 0.260 53 E C -1.679 174.972 176.600 0.085 0.000 0.897 53 E CA -0.600 55.819 56.400 0.032 0.000 0.744 53 E CB 0.626 30.337 29.700 0.020 0.000 1.140 53 E HN 0.630 nan 8.360 nan 0.000 0.419 54 W N 6.625 127.899 121.300 -0.043 0.000 2.288 54 W HA 0.302 4.963 4.660 0.000 0.000 0.325 54 W C -0.550 175.999 176.519 0.049 0.000 1.019 54 W CA -0.950 56.402 57.345 0.012 0.000 1.403 54 W CB 0.425 29.918 29.460 0.055 0.000 1.226 54 W HN 0.534 nan 8.180 nan 0.000 0.391 55 R N 4.346 125.058 120.500 0.353 0.000 2.500 55 R HA 0.199 4.539 4.340 0.000 0.000 0.275 55 R C 0.460 176.949 176.300 0.316 0.000 1.051 55 R CA -0.578 55.673 56.100 0.252 0.000 1.088 55 R CB 0.612 30.989 30.300 0.129 0.000 1.063 55 R HN 0.288 nan 8.270 nan 0.000 0.511 56 Q N 1.228 121.151 119.800 0.206 0.000 2.443 56 Q HA -0.270 4.071 4.340 0.000 0.000 0.337 56 Q C 0.192 176.306 176.000 0.191 0.000 1.401 56 Q CA 0.554 56.453 55.803 0.160 0.000 0.943 56 Q CB -1.818 26.987 28.738 0.111 0.000 1.177 56 Q HN 0.748 nan 8.270 nan 0.000 0.394 57 F N 1.598 121.559 119.950 0.017 0.000 2.069 57 F HA -0.239 4.289 4.527 0.000 0.000 0.298 57 F C 2.236 177.986 175.800 -0.083 0.000 1.113 57 F CA 2.414 60.307 58.000 -0.178 0.000 1.214 57 F CB 0.120 38.860 39.000 -0.433 0.000 0.978 57 F HN 0.314 nan 8.300 nan 0.000 0.474 58 E N 0.353 120.564 120.200 0.018 0.000 2.097 58 E HA -0.257 4.093 4.350 0.000 0.000 0.196 58 E C 2.125 178.669 176.600 -0.093 0.000 1.000 58 E CA 1.936 58.317 56.400 -0.033 0.000 0.804 58 E CB -0.389 29.334 29.700 0.038 0.000 0.740 58 E HN 0.602 nan 8.360 nan 0.000 0.454 59 Q N -0.589 119.181 119.800 -0.050 0.000 2.172 59 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 59 Q C 2.284 178.249 176.000 -0.059 0.000 0.964 59 Q CA 1.493 57.275 55.803 -0.035 0.000 0.855 59 Q CB -0.094 28.647 28.738 0.004 0.000 0.918 59 Q HN 0.400 nan 8.270 nan 0.000 0.444 60 S N 0.787 116.437 115.700 -0.083 0.000 2.406 60 S HA -0.090 4.380 4.470 0.000 0.000 0.228 60 S C 1.882 176.384 174.600 -0.163 0.000 1.020 60 S CA 0.702 58.867 58.200 -0.059 0.000 0.965 60 S CB -0.072 63.205 63.200 0.129 0.000 0.798 60 S HN 0.165 nan 8.310 nan 0.000 0.488 61 K N 0.971 121.167 120.400 -0.340 0.000 2.097 61 K HA -0.095 4.226 4.320 0.000 0.000 0.205 61 K C 2.500 179.026 176.600 -0.123 0.000 1.050 61 K CA 1.290 57.401 56.287 -0.295 0.000 0.938 61 K CB -0.236 32.050 32.500 -0.357 0.000 0.718 61 K HN 0.590 nan 8.250 nan 0.000 0.442 62 Q N 0.381 120.126 119.800 -0.091 0.000 2.230 62 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 62 Q C 1.180 177.162 176.000 -0.029 0.000 0.963 62 Q CA 0.835 56.611 55.803 -0.045 0.000 0.866 62 Q CB 0.267 28.985 28.738 -0.034 0.000 0.931 62 Q HN 0.309 nan 8.270 nan 0.000 0.452 63 L N 0.503 121.709 121.223 -0.029 0.000 2.818 63 L HA 0.193 4.534 4.340 0.000 0.000 0.243 63 L C 0.796 177.663 176.870 -0.006 0.000 1.185 63 L CA 0.410 55.242 54.840 -0.013 0.000 0.988 63 L CB 0.672 42.727 42.059 -0.008 0.000 1.292 63 L HN 0.166 nan 8.230 nan 0.000 0.519 64 T N -5.823 108.725 114.554 -0.010 0.000 3.253 64 T HA 0.243 4.593 4.350 0.000 0.000 0.299 64 T C 0.576 175.283 174.700 0.012 0.000 0.927 64 T CA -0.264 61.840 62.100 0.007 0.000 0.926 64 T CB 0.746 69.623 68.868 0.016 0.000 1.183 64 T HN 0.204 nan 8.240 nan 0.000 0.557 65 E N 1.417 121.618 120.200 0.002 0.000 3.211 65 E HA -0.343 4.007 4.350 0.000 0.000 0.393 65 E C 0.400 177.010 176.600 0.016 0.000 1.515 65 E CA 1.652 58.057 56.400 0.009 0.000 1.385 65 E CB -1.441 28.269 29.700 0.017 0.000 1.616 65 E HN 0.456 nan 8.360 nan 0.000 0.489 66 N N 1.291 120.010 118.700 0.031 0.000 2.353 66 N HA 0.040 4.780 4.740 0.000 0.000 0.185 66 N C 1.394 176.946 175.510 0.070 0.000 1.098 66 N CA 1.554 54.631 53.050 0.046 0.000 0.872 66 N CB -0.138 38.375 38.487 0.044 0.000 0.970 66 N HN 0.391 nan 8.380 nan 0.000 0.467 67 G N 0.626 109.468 108.800 0.070 0.000 2.586 67 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 67 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 67 G C 1.592 176.580 174.900 0.147 0.000 1.216 67 G CA 1.491 46.650 45.100 0.098 0.000 0.786 67 G HN 0.450 nan 8.290 nan 0.000 0.583 68 A N 0.654 123.550 122.820 0.128 0.000 1.869 68 A HA -0.194 4.126 4.320 0.000 0.000 0.218 68 A C 2.240 180.006 177.584 0.303 0.000 1.203 68 A CA 2.632 54.795 52.037 0.209 0.000 0.638 68 A CB -0.704 18.161 19.000 -0.225 0.000 0.831 68 A HN 0.452 nan 8.150 nan 0.000 0.450 69 E N 0.058 120.409 120.200 0.251 0.000 2.077 69 E HA -0.114 4.236 4.350 0.000 0.000 0.193 69 E C 2.272 178.988 176.600 0.194 0.000 0.989 69 E CA 1.636 58.195 56.400 0.266 0.000 0.800 69 E CB -0.374 29.435 29.700 0.182 0.000 0.746 69 E HN 0.521 nan 8.360 nan 0.000 0.452 70 S N -0.696 115.109 115.700 0.175 0.000 2.359 70 S HA -0.161 4.310 4.470 0.000 0.000 0.224 70 S C 2.027 176.760 174.600 0.221 0.000 1.035 70 S CA 1.279 59.574 58.200 0.158 0.000 1.018 70 S CB -0.378 62.903 63.200 0.135 0.000 0.876 70 S HN 0.167 nan 8.310 nan 0.000 0.448 71 V N 1.715 121.809 119.914 0.300 0.000 2.295 71 V HA -0.137 3.984 4.120 0.000 0.000 0.246 71 V C 2.238 178.669 176.094 0.562 0.000 1.049 71 V CA 1.649 64.188 62.300 0.399 0.000 1.024 71 V CB -0.658 31.414 31.823 0.414 0.000 0.648 71 V HN 0.389 nan 8.190 nan 0.000 0.447 72 L N -0.216 121.338 121.223 0.552 0.000 2.083 72 L HA -0.194 4.146 4.340 0.000 0.000 0.209 72 L C 2.454 179.512 176.870 0.313 0.000 1.083 72 L CA 1.869 56.978 54.840 0.448 0.000 0.752 72 L CB -0.588 41.492 42.059 0.035 0.000 0.899 72 L HN 0.311 nan 8.230 nan 0.000 0.433 73 Q N -1.056 118.870 119.800 0.210 0.000 2.077 73 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 73 Q C 2.162 178.270 176.000 0.180 0.000 0.989 73 Q CA 2.419 58.309 55.803 0.144 0.000 0.853 73 Q CB -0.304 28.487 28.738 0.089 0.000 0.907 73 Q HN 0.494 nan 8.270 nan 0.000 0.418 74 V N 0.054 120.096 119.914 0.214 0.000 2.407 74 V HA -0.253 3.868 4.120 0.000 0.000 0.248 74 V C 1.799 178.044 176.094 0.252 0.000 1.055 74 V CA 1.682 64.109 62.300 0.211 0.000 1.049 74 V CB -0.601 31.340 31.823 0.197 0.000 0.662 74 V HN 0.286 nan 8.190 nan 0.000 0.455 75 F N 0.522 120.624 119.950 0.253 0.000 2.102 75 F HA -0.116 4.411 4.527 0.001 0.000 0.298 75 F C 2.659 178.568 175.800 0.183 0.000 1.105 75 F CA 1.577 59.714 58.000 0.229 0.000 1.239 75 F CB -0.428 38.705 39.000 0.223 0.000 0.991 75 F HN 0.005 nan 8.300 nan 0.000 0.474 76 R N 0.182 120.881 120.500 0.333 0.000 2.081 76 R HA -0.178 4.162 4.340 0.000 0.000 0.235 76 R C 2.049 178.456 176.300 0.178 0.000 1.131 76 R CA 1.516 57.734 56.100 0.196 0.000 0.960 76 R CB -0.949 29.419 30.300 0.113 0.000 0.856 76 R HN 0.405 nan 8.270 nan 0.000 0.436 77 E N 0.718 121.030 120.200 0.188 0.000 2.049 77 E HA -0.211 4.139 4.350 0.000 0.000 0.198 77 E C 2.048 178.855 176.600 0.345 0.000 1.007 77 E CA 1.493 58.008 56.400 0.191 0.000 0.809 77 E CB -0.091 29.660 29.700 0.085 0.000 0.749 77 E HN 0.365 nan 8.360 nan 0.000 0.450 78 A N 1.216 124.312 122.820 0.459 0.000 1.933 78 A HA -0.244 4.077 4.320 0.000 0.000 0.218 78 A C 2.022 179.682 177.584 0.127 0.000 1.175 78 A CA 1.805 54.021 52.037 0.298 0.000 0.628 78 A CB -0.394 18.681 19.000 0.126 0.000 0.814 78 A HN 0.121 nan 8.150 nan 0.000 0.444 79 K N -0.319 120.163 120.400 0.136 0.000 2.026 79 K HA -0.070 4.250 4.320 0.000 0.000 0.208 79 K C 2.177 178.810 176.600 0.054 0.000 1.048 79 K CA 1.224 57.553 56.287 0.071 0.000 0.929 79 K CB -0.378 32.182 32.500 0.100 0.000 0.713 79 K HN 0.340 nan 8.250 nan 0.000 0.439 80 A N 1.318 124.189 122.820 0.084 0.000 1.948 80 A HA -0.209 4.111 4.320 0.000 0.000 0.220 80 A C 1.761 179.383 177.584 0.063 0.000 1.177 80 A CA 1.810 53.887 52.037 0.066 0.000 0.636 80 A CB -0.464 18.578 19.000 0.070 0.000 0.815 80 A HN 0.475 nan 8.150 nan 0.000 0.449 81 E N -2.031 118.225 120.200 0.093 0.000 2.502 81 E HA 0.185 4.535 4.350 0.000 0.000 0.194 81 E C 1.136 177.750 176.600 0.023 0.000 1.062 81 E CA 0.437 56.889 56.400 0.086 0.000 0.867 81 E CB -0.030 29.775 29.700 0.175 0.000 0.888 81 E HN 0.777 nan 8.360 nan 0.000 0.510 82 G N 0.523 109.313 108.800 -0.016 0.000 2.205 82 G HA2 -0.206 3.755 3.960 0.000 0.000 0.180 82 G HA3 -0.206 3.755 3.960 0.000 0.000 0.180 82 G C 0.266 175.078 174.900 -0.147 0.000 1.004 82 G CA -0.214 44.850 45.100 -0.059 0.000 0.670 82 G HN 0.241 nan 8.290 nan 0.000 0.496 83 C N 1.691 120.853 119.300 -0.230 0.000 2.527 83 C HA 0.513 4.973 4.460 0.000 0.000 0.396 83 C C 0.695 175.396 174.990 -0.482 0.000 1.289 83 C CA -0.744 57.947 59.018 -0.545 0.000 2.047 83 C CB 1.015 28.270 27.740 -0.809 0.000 2.568 83 C HN 0.455 nan 8.230 nan 0.000 0.573 84 D N 3.221 123.313 120.400 -0.514 0.000 2.429 84 D HA 0.158 4.798 4.640 0.000 0.000 0.253 84 D C -0.352 175.918 176.300 -0.051 0.000 1.294 84 D CA 0.434 54.324 54.000 -0.184 0.000 1.063 84 D CB -0.016 40.759 40.800 -0.043 0.000 1.096 84 D HN 0.595 nan 8.370 nan 0.000 0.516 85 I N 2.176 122.746 120.570 -0.001 0.000 2.478 85 I HA 0.247 4.417 4.170 0.000 0.000 0.287 85 I C -1.079 175.097 176.117 0.099 0.000 1.042 85 I CA -0.466 60.915 61.300 0.134 0.000 1.067 85 I CB 1.934 40.074 38.000 0.234 0.000 1.233 85 I HN -0.067 nan 8.210 nan 0.000 0.431 86 T N 8.394 123.003 114.554 0.092 0.000 2.749 86 T HA 0.526 4.877 4.350 0.000 0.000 0.287 86 T C -0.092 174.634 174.700 0.043 0.000 0.970 86 T CA -0.170 61.963 62.100 0.055 0.000 0.980 86 T CB 0.818 69.712 68.868 0.043 0.000 0.924 86 T HN 0.379 nan 8.240 nan 0.000 0.456 87 I N 4.351 124.938 120.570 0.028 0.000 2.312 87 I HA 0.401 4.571 4.170 0.000 0.000 0.290 87 I C -0.162 175.956 176.117 0.000 0.000 1.008 87 I CA -0.532 60.771 61.300 0.005 0.000 1.226 87 I CB 1.092 39.093 38.000 0.002 0.000 1.371 87 I HN 0.473 nan 8.210 nan 0.000 0.468 88 I N 7.532 128.108 120.570 0.009 0.000 2.312 88 I HA 0.282 4.452 4.170 0.000 0.000 0.290 88 I C -0.493 175.640 176.117 0.027 0.000 1.008 88 I CA -0.412 60.897 61.300 0.014 0.000 1.226 88 I CB 0.880 38.893 38.000 0.023 0.000 1.371 88 I HN 0.349 nan 8.210 nan 0.000 0.468 89 L N 7.382 128.602 121.223 -0.006 0.000 2.264 89 L HA 0.384 4.724 4.340 0.000 0.000 0.287 89 L C 0.288 177.166 176.870 0.014 0.000 1.039 89 L CA -0.019 54.810 54.840 -0.018 0.000 0.829 89 L CB 0.734 42.715 42.059 -0.129 0.000 1.211 89 L HN 0.686 nan 8.230 nan 0.000 0.427 90 S N 0.000 115.739 115.700 0.065 0.000 2.498 90 S HA 0.000 4.470 4.470 0.000 0.000 0.327 90 S CA 0.000 58.235 58.200 0.059 0.000 1.107 90 S CB 0.000 63.233 63.200 0.055 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517