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 3djw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTHEFHKLLI KVVDLFLEDR IKEFELKLNT TLDELEFEEL IGKPDSSNSA DATA SEQUENCE ENNGIFIDEY SYDASENAIK KLFVEYVRQP EFKYTVLSIK GVNDW 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.028 0.000 2.045 2 D CA 0.000 54.011 54.000 0.018 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 T N -1.277 113.278 114.554 0.001 0.000 2.759 3 T HA -0.191 4.150 4.350 -0.014 0.000 0.269 3 T C 1.536 176.076 174.700 -0.266 0.000 1.042 3 T CA 1.878 63.925 62.100 -0.090 0.000 1.140 3 T CB -0.754 68.061 68.868 -0.088 0.000 0.864 3 T HN 0.450 nan 8.240 nan 0.000 0.455 4 H N 1.136 120.094 119.070 -0.186 0.000 2.389 4 H HA -0.025 4.523 4.556 -0.014 0.000 0.299 4 H C 2.086 177.382 175.328 -0.054 0.000 1.081 4 H CA 1.383 57.355 56.048 -0.126 0.000 1.345 4 H CB 0.174 29.915 29.762 -0.036 0.000 1.393 4 H HN 0.487 nan 8.280 nan 0.000 0.520 5 E N -0.277 119.901 120.200 -0.037 0.000 2.216 5 E HA -0.121 4.221 4.350 -0.014 0.000 0.192 5 E C 1.867 178.489 176.600 0.037 0.000 0.988 5 E CA 0.288 56.663 56.400 -0.043 0.000 0.834 5 E CB -0.070 29.640 29.700 0.016 0.000 0.772 5 E HN 0.332 nan 8.360 nan 0.000 0.479 6 F N 1.589 121.477 119.950 -0.103 0.000 2.134 6 F HA -0.166 4.353 4.527 -0.012 0.000 0.299 6 F C 1.780 177.617 175.800 0.062 0.000 1.097 6 F CA 1.778 59.757 58.000 -0.036 0.000 1.264 6 F CB -0.459 38.518 39.000 -0.038 0.000 1.001 6 F HN 0.067 nan 8.300 nan 0.000 0.479 7 H N -0.546 118.394 119.070 -0.216 0.000 2.428 7 H HA -0.073 4.475 4.556 -0.012 0.000 0.296 7 H C 2.188 177.363 175.328 -0.256 0.000 1.062 7 H CA 0.850 56.708 56.048 -0.317 0.000 1.350 7 H CB -0.005 29.666 29.762 -0.153 0.000 1.403 7 H HN 0.221 nan 8.280 nan 0.000 0.533 8 K N 0.867 121.190 120.400 -0.128 0.000 2.020 8 K HA -0.197 4.115 4.320 -0.014 0.000 0.212 8 K C 2.248 178.780 176.600 -0.113 0.000 1.050 8 K CA 1.512 57.706 56.287 -0.155 0.000 0.929 8 K CB -0.234 32.159 32.500 -0.179 0.000 0.714 8 K HN 0.169 nan 8.250 nan 0.000 0.443 9 L N 1.300 122.474 121.223 -0.082 0.000 1.989 9 L HA -0.214 4.118 4.340 -0.014 0.000 0.211 9 L C 2.049 178.850 176.870 -0.116 0.000 1.071 9 L CA 1.424 56.229 54.840 -0.059 0.000 0.749 9 L CB -0.261 41.822 42.059 0.041 0.000 0.890 9 L HN 0.165 nan 8.230 nan 0.000 0.431 10 L N -0.312 120.799 121.223 -0.187 0.000 2.013 10 L HA -0.299 4.033 4.340 -0.014 0.000 0.212 10 L C 2.575 179.335 176.870 -0.184 0.000 1.073 10 L CA 1.843 56.553 54.840 -0.216 0.000 0.753 10 L CB -0.671 41.203 42.059 -0.308 0.000 0.890 10 L HN 0.346 nan 8.230 nan 0.000 0.432 11 I N -0.290 120.183 120.570 -0.162 0.000 2.163 11 I HA -0.338 3.824 4.170 -0.014 0.000 0.243 11 I C 2.722 178.750 176.117 -0.148 0.000 1.085 11 I CA 1.515 62.725 61.300 -0.149 0.000 1.347 11 I CB -0.333 37.589 38.000 -0.131 0.000 1.044 11 I HN 0.245 nan 8.210 nan 0.000 0.408 12 K N 0.722 121.041 120.400 -0.135 0.000 2.057 12 K HA -0.142 4.170 4.320 -0.014 0.000 0.207 12 K C 2.088 178.594 176.600 -0.157 0.000 1.049 12 K CA 1.213 57.425 56.287 -0.125 0.000 0.931 12 K CB 0.027 32.468 32.500 -0.098 0.000 0.714 12 K HN 0.097 nan 8.250 nan 0.000 0.440 13 V N 0.720 120.512 119.914 -0.203 0.000 2.278 13 V HA -0.299 3.813 4.120 -0.014 0.000 0.251 13 V C 2.275 178.136 176.094 -0.389 0.000 1.062 13 V CA 1.850 63.957 62.300 -0.322 0.000 1.038 13 V CB -0.487 31.082 31.823 -0.423 0.000 0.646 13 V HN 0.155 nan 8.190 nan 0.000 0.447 14 V N 0.196 119.923 119.914 -0.310 0.000 2.343 14 V HA -0.296 3.815 4.120 -0.014 0.000 0.247 14 V C 2.302 178.366 176.094 -0.049 0.000 1.051 14 V CA 2.461 64.680 62.300 -0.136 0.000 1.036 14 V CB -0.671 31.110 31.823 -0.071 0.000 0.654 14 V HN 0.614 nan 8.190 nan 0.000 0.451 15 D N -0.374 119.956 120.400 -0.117 0.000 2.178 15 D HA -0.111 4.521 4.640 -0.014 0.000 0.202 15 D C 1.997 178.235 176.300 -0.104 0.000 0.974 15 D CA 1.014 54.940 54.000 -0.124 0.000 0.841 15 D CB -0.097 40.630 40.800 -0.122 0.000 0.953 15 D HN 0.370 nan 8.370 nan 0.000 0.478 16 L N -0.510 120.662 121.223 -0.086 0.000 2.141 16 L HA -0.055 4.277 4.340 -0.014 0.000 0.209 16 L C 2.041 178.904 176.870 -0.011 0.000 1.094 16 L CA 0.521 55.324 54.840 -0.062 0.000 0.763 16 L CB -0.372 41.647 42.059 -0.067 0.000 0.908 16 L HN 0.103 nan 8.230 nan 0.000 0.437 17 F N 0.250 120.130 119.950 -0.116 0.000 2.186 17 F HA -0.153 4.362 4.527 -0.020 0.000 0.299 17 F C 2.029 177.806 175.800 -0.038 0.000 1.090 17 F CA 1.382 59.378 58.000 -0.007 0.000 1.307 17 F CB -0.119 38.982 39.000 0.169 0.000 1.019 17 F HN -0.135 nan 8.300 nan 0.000 0.489 18 L N 0.048 121.084 121.223 -0.311 0.000 2.217 18 L HA -0.116 4.216 4.340 -0.014 0.000 0.211 18 L C 1.864 178.533 176.870 -0.336 0.000 1.107 18 L CA 1.308 55.868 54.840 -0.467 0.000 0.783 18 L CB -0.748 41.071 42.059 -0.401 0.000 0.919 18 L HN 0.241 nan 8.230 nan 0.000 0.442 19 E N -0.500 119.565 120.200 -0.225 0.000 2.478 19 E HA -0.145 4.196 4.350 -0.014 0.000 0.194 19 E C 0.198 176.710 176.600 -0.146 0.000 1.045 19 E CA 0.178 56.483 56.400 -0.159 0.000 0.868 19 E CB 0.171 29.806 29.700 -0.109 0.000 0.885 19 E HN 0.270 nan 8.360 nan 0.000 0.505 20 D N -0.115 120.173 120.400 -0.186 0.000 3.041 20 D HA -0.209 4.423 4.640 -0.014 0.000 0.220 20 D C 0.970 177.244 176.300 -0.044 0.000 1.157 20 D CA 0.581 54.505 54.000 -0.127 0.000 0.876 20 D CB -0.395 40.328 40.800 -0.128 0.000 1.107 20 D HN 0.037 nan 8.370 nan 0.000 0.422 21 R N -0.108 120.371 120.500 -0.034 0.000 2.093 21 R HA 0.217 4.549 4.340 -0.014 0.000 0.224 21 R C 0.957 177.274 176.300 0.028 0.000 1.101 21 R CA 0.615 56.710 56.100 -0.008 0.000 0.979 21 R CB -0.006 30.281 30.300 -0.021 0.000 0.877 21 R HN 0.396 nan 8.270 nan 0.000 0.441 22 I N 2.234 122.841 120.570 0.061 0.000 2.315 22 I HA 0.075 4.237 4.170 -0.014 0.000 0.291 22 I C 1.187 177.448 176.117 0.240 0.000 1.006 22 I CA -0.361 61.025 61.300 0.142 0.000 1.265 22 I CB 1.554 39.644 38.000 0.150 0.000 1.387 22 I HN -0.187 nan 8.210 nan 0.000 0.475 23 K N 5.381 125.906 120.400 0.208 0.000 2.001 23 K HA -0.025 4.287 4.320 -0.014 0.000 0.208 23 K C 0.341 177.170 176.600 0.381 0.000 1.048 23 K CA 1.334 57.746 56.287 0.209 0.000 0.932 23 K CB 0.001 32.582 32.500 0.136 0.000 0.715 23 K HN 0.760 nan 8.250 nan 0.000 0.437 24 E N -0.591 119.820 120.200 0.353 0.000 2.407 24 E HA 0.462 4.803 4.350 -0.014 0.000 0.279 24 E C -0.967 175.771 176.600 0.230 0.000 1.012 24 E CA -0.970 55.614 56.400 0.307 0.000 0.800 24 E CB 1.560 31.363 29.700 0.173 0.000 1.276 24 E HN -0.001 nan 8.360 nan 0.000 0.452 25 F N -1.345 118.540 119.950 -0.108 0.000 2.645 25 F HA 0.696 5.216 4.527 -0.012 0.000 0.310 25 F C -1.382 174.365 175.800 -0.089 0.000 1.102 25 F CA -0.894 57.059 58.000 -0.079 0.000 0.952 25 F CB 2.126 41.079 39.000 -0.079 0.000 1.326 25 F HN 0.376 nan 8.300 nan 0.000 0.456 26 E N 2.840 123.057 120.200 0.029 0.000 2.241 26 E HA 0.561 4.903 4.350 -0.014 0.000 0.263 26 E C -1.672 175.020 176.600 0.153 0.000 0.882 26 E CA -0.725 55.656 56.400 -0.031 0.000 0.769 26 E CB 2.788 32.467 29.700 -0.035 0.000 1.185 26 E HN 0.635 nan 8.360 nan 0.000 0.415 27 L N 3.014 124.346 121.223 0.181 0.000 2.341 27 L HA 0.466 4.798 4.340 -0.014 0.000 0.278 27 L C -0.297 176.656 176.870 0.139 0.000 1.005 27 L CA -0.639 54.318 54.840 0.196 0.000 0.818 27 L CB 1.668 43.881 42.059 0.257 0.000 1.259 27 L HN 0.240 nan 8.230 nan 0.000 0.418 28 K N 5.161 125.635 120.400 0.125 0.000 2.339 28 K HA 0.726 5.038 4.320 -0.014 0.000 0.264 28 K C -1.338 175.343 176.600 0.135 0.000 0.986 28 K CA -0.391 55.961 56.287 0.109 0.000 0.866 28 K CB 0.815 33.361 32.500 0.078 0.000 1.103 28 K HN 0.526 nan 8.250 nan 0.000 0.441 29 L N 1.895 123.208 121.223 0.151 0.000 2.194 29 L HA 0.512 4.844 4.340 -0.014 0.000 0.248 29 L C 0.371 177.338 176.870 0.162 0.000 1.071 29 L CA -1.074 53.880 54.840 0.189 0.000 0.901 29 L CB 1.105 43.313 42.059 0.248 0.000 1.497 29 L HN 0.501 nan 8.230 nan 0.000 0.442 30 N N -1.524 117.288 118.700 0.187 0.000 2.067 30 N HA 0.034 4.766 4.740 -0.014 0.000 0.227 30 N C -0.012 175.601 175.510 0.172 0.000 1.348 30 N CA 0.112 53.253 53.050 0.153 0.000 0.879 30 N CB 0.900 39.455 38.487 0.113 0.000 1.109 30 N HN 0.646 nan 8.380 nan 0.000 0.501 31 T N 0.015 114.714 114.554 0.242 0.000 2.856 31 T HA 0.268 4.610 4.350 -0.014 0.000 0.306 31 T C -0.330 174.464 174.700 0.157 0.000 1.062 31 T CA 0.522 62.783 62.100 0.267 0.000 1.083 31 T CB 0.413 69.576 68.868 0.491 0.000 0.984 31 T HN 0.061 nan 8.240 nan 0.000 0.542 32 T N 5.026 119.677 114.554 0.163 0.000 2.779 32 T HA 0.578 4.920 4.350 -0.014 0.000 0.280 32 T C -0.487 174.243 174.700 0.049 0.000 0.987 32 T CA -0.646 61.507 62.100 0.089 0.000 0.966 32 T CB 0.562 69.484 68.868 0.091 0.000 0.933 32 T HN 0.438 nan 8.240 nan 0.000 0.442 33 L N 2.714 123.923 121.223 -0.023 0.000 2.330 33 L HA 0.645 4.977 4.340 -0.014 0.000 0.271 33 L C 0.039 176.975 176.870 0.110 0.000 1.013 33 L CA -1.365 53.457 54.840 -0.030 0.000 0.816 33 L CB 1.352 43.342 42.059 -0.114 0.000 1.287 33 L HN 0.621 nan 8.230 nan 0.000 0.435 34 D N -0.871 119.620 120.400 0.151 0.000 2.432 34 D HA 0.100 4.732 4.640 -0.014 0.000 0.258 34 D C 0.658 177.109 176.300 0.251 0.000 1.146 34 D CA -0.647 53.462 54.000 0.182 0.000 1.015 34 D CB 1.079 41.967 40.800 0.147 0.000 1.107 34 D HN 0.628 nan 8.370 nan 0.000 0.529 35 E N -0.812 119.558 120.200 0.284 0.000 2.049 35 E HA -0.200 4.142 4.350 -0.014 0.000 0.198 35 E C 1.979 178.684 176.600 0.176 0.000 1.007 35 E CA 1.378 57.965 56.400 0.311 0.000 0.809 35 E CB -0.196 29.660 29.700 0.260 0.000 0.749 35 E HN 0.540 nan 8.360 nan 0.000 0.450 36 L N 0.571 121.867 121.223 0.122 0.000 2.013 36 L HA -0.243 4.089 4.340 -0.014 0.000 0.212 36 L C 2.397 179.299 176.870 0.053 0.000 1.073 36 L CA 1.749 56.631 54.840 0.070 0.000 0.753 36 L CB -0.578 41.524 42.059 0.073 0.000 0.890 36 L HN 0.104 nan 8.230 nan 0.000 0.432 37 E N -0.349 119.906 120.200 0.092 0.000 2.028 37 E HA -0.219 4.123 4.350 -0.014 0.000 0.191 37 E C 2.089 178.694 176.600 0.009 0.000 0.988 37 E CA 1.319 57.754 56.400 0.059 0.000 0.799 37 E CB -0.263 29.495 29.700 0.096 0.000 0.755 37 E HN 0.346 nan 8.360 nan 0.000 0.447 38 F N 2.254 122.123 119.950 -0.135 0.000 2.095 38 F HA -0.196 4.322 4.527 -0.015 0.000 0.298 38 F C 1.939 177.572 175.800 -0.279 0.000 1.104 38 F CA 1.684 59.525 58.000 -0.266 0.000 1.232 38 F CB -0.075 38.669 39.000 -0.426 0.000 0.987 38 F HN -0.049 nan 8.300 nan 0.000 0.475 39 E N -0.454 119.597 120.200 -0.248 0.000 2.106 39 E HA -0.183 4.159 4.350 -0.014 0.000 0.192 39 E C 2.060 178.492 176.600 -0.280 0.000 0.984 39 E CA 1.160 57.369 56.400 -0.318 0.000 0.806 39 E CB -0.162 29.448 29.700 -0.150 0.000 0.750 39 E HN 0.417 nan 8.360 nan 0.000 0.458 40 E N 0.749 120.836 120.200 -0.188 0.000 2.107 40 E HA -0.149 4.193 4.350 -0.014 0.000 0.191 40 E C 2.154 178.632 176.600 -0.204 0.000 0.982 40 E CA 0.378 56.683 56.400 -0.159 0.000 0.809 40 E CB -0.232 29.411 29.700 -0.096 0.000 0.756 40 E HN 0.164 nan 8.360 nan 0.000 0.459 41 L N 0.895 121.970 121.223 -0.246 0.000 2.129 41 L HA -0.140 4.192 4.340 -0.014 0.000 0.212 41 L C 2.071 178.754 176.870 -0.313 0.000 1.087 41 L CA 1.402 56.084 54.840 -0.262 0.000 0.757 41 L CB -0.288 41.603 42.059 -0.280 0.000 0.896 41 L HN 0.039 nan 8.230 nan 0.000 0.434 42 I N -1.163 119.143 120.570 -0.440 0.000 2.716 42 I HA 0.121 4.283 4.170 -0.014 0.000 0.259 42 I C 1.610 177.569 176.117 -0.264 0.000 1.172 42 I CA 0.626 61.627 61.300 -0.498 0.000 1.478 42 I CB -0.476 37.020 38.000 -0.839 0.000 1.104 42 I HN 0.526 nan 8.210 nan 0.000 0.439 43 G N 1.226 109.896 108.800 -0.217 0.000 2.552 43 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.265 43 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.265 43 G C -0.191 174.674 174.900 -0.058 0.000 1.234 43 G CA -0.407 44.617 45.100 -0.127 0.000 0.944 43 G HN 0.151 nan 8.290 nan 0.000 0.568 44 K N 2.191 122.615 120.400 0.039 0.000 2.464 44 K HA 0.422 4.734 4.320 -0.014 0.000 0.252 44 K C -2.159 174.547 176.600 0.177 0.000 1.000 44 K CA -1.417 54.904 56.287 0.057 0.000 0.951 44 K CB 2.185 34.695 32.500 0.017 0.000 1.183 44 K HN 0.445 nan 8.250 nan 0.000 0.445 45 P HA 0.221 nan 4.420 nan 0.000 0.275 45 P C -0.204 177.030 177.300 -0.111 0.000 1.266 45 P CA -0.199 62.770 63.100 -0.218 0.000 0.793 45 P CB 1.063 32.593 31.700 -0.283 0.000 1.074 46 D N -1.735 118.559 120.400 -0.177 0.000 2.392 46 D HA 0.071 4.703 4.640 -0.014 0.000 0.206 46 D C 0.225 176.470 176.300 -0.093 0.000 1.046 46 D CA 0.734 54.679 54.000 -0.091 0.000 0.865 46 D CB 0.224 40.981 40.800 -0.071 0.000 0.969 46 D HN 0.458 nan 8.370 nan 0.000 0.509 47 S N -1.209 114.410 115.700 -0.136 0.000 2.556 47 S HA 0.597 5.059 4.470 -0.014 0.000 0.280 47 S C -0.963 173.550 174.600 -0.145 0.000 1.141 47 S CA -0.811 57.322 58.200 -0.112 0.000 0.883 47 S CB 1.880 65.017 63.200 -0.105 0.000 1.103 47 S HN -0.172 nan 8.310 nan 0.000 0.453 48 S N 2.119 117.741 115.700 -0.129 0.000 2.542 48 S HA 0.738 5.200 4.470 -0.014 0.000 0.293 48 S C -1.086 173.375 174.600 -0.233 0.000 1.089 48 S CA -0.899 57.150 58.200 -0.252 0.000 0.961 48 S CB 1.322 64.455 63.200 -0.112 0.000 1.062 48 S HN 0.721 nan 8.310 nan 0.000 0.483 49 N N 0.719 119.223 118.700 -0.327 0.000 2.249 49 N HA 0.534 5.266 4.740 -0.014 0.000 0.296 49 N C -1.480 173.940 175.510 -0.151 0.000 1.051 49 N CA -0.354 52.590 53.050 -0.177 0.000 0.815 49 N CB 2.207 40.611 38.487 -0.138 0.000 1.487 49 N HN 0.459 nan 8.380 nan 0.000 0.475 50 S N 0.432 116.119 115.700 -0.022 0.000 2.502 50 S HA 0.853 5.314 4.470 -0.014 0.000 0.304 50 S C -0.797 173.874 174.600 0.119 0.000 1.097 50 S CA -0.629 57.623 58.200 0.087 0.000 1.045 50 S CB 1.621 64.918 63.200 0.161 0.000 1.019 50 S HN 0.655 nan 8.310 nan 0.000 0.481 51 A N 2.482 125.387 122.820 0.141 0.000 2.386 51 A HA 0.820 5.132 4.320 -0.014 0.000 0.311 51 A C -0.822 176.738 177.584 -0.040 0.000 1.068 51 A CA -0.645 51.423 52.037 0.052 0.000 0.743 51 A CB 1.400 20.418 19.000 0.030 0.000 1.258 51 A HN 0.745 nan 8.150 nan 0.000 0.429 52 E N 0.978 121.064 120.200 -0.191 0.000 2.292 52 E HA 0.518 4.860 4.350 -0.014 0.000 0.272 52 E C -1.775 174.641 176.600 -0.307 0.000 0.881 52 E CA -0.596 55.507 56.400 -0.494 0.000 0.754 52 E CB 1.536 30.752 29.700 -0.806 0.000 1.201 52 E HN 0.594 nan 8.360 nan 0.000 0.425 53 N N 3.429 121.943 118.700 -0.309 0.000 2.572 53 N HA 0.206 4.938 4.740 -0.014 0.000 0.287 53 N C -1.501 173.906 175.510 -0.173 0.000 1.136 53 N CA -0.387 52.550 53.050 -0.188 0.000 0.900 53 N CB 0.674 39.085 38.487 -0.127 0.000 1.484 53 N HN 0.616 nan 8.380 nan 0.000 0.526 54 N N 2.935 121.550 118.700 -0.141 0.000 2.725 54 N HA -0.184 4.548 4.740 -0.014 0.000 0.251 54 N C 0.823 176.260 175.510 -0.121 0.000 1.031 54 N CA 1.732 54.717 53.050 -0.108 0.000 0.720 54 N CB -1.162 37.280 38.487 -0.075 0.000 0.930 54 N HN 1.119 nan 8.380 nan 0.000 0.543 55 G N -1.540 107.154 108.800 -0.177 0.000 2.212 55 G HA2 -0.315 3.637 3.960 -0.014 0.000 0.266 55 G HA3 -0.315 3.637 3.960 -0.014 0.000 0.266 55 G C 0.108 174.894 174.900 -0.191 0.000 0.978 55 G CA 0.545 45.548 45.100 -0.160 0.000 0.632 55 G HN 0.456 nan 8.290 nan 0.000 0.537 56 I N 0.705 121.135 120.570 -0.233 0.000 2.359 56 I HA 0.591 4.753 4.170 -0.014 0.000 0.294 56 I C -0.066 175.847 176.117 -0.340 0.000 0.987 56 I CA -1.353 59.837 61.300 -0.183 0.000 1.225 56 I CB 0.714 38.658 38.000 -0.092 0.000 1.366 56 I HN -0.069 nan 8.210 nan 0.000 0.466 57 F N 5.908 125.688 119.950 -0.284 0.000 2.421 57 F HA 0.520 5.036 4.527 -0.020 0.000 0.337 57 F C 0.369 175.989 175.800 -0.301 0.000 1.105 57 F CA -0.423 57.343 58.000 -0.390 0.000 1.049 57 F CB 1.475 39.986 39.000 -0.815 0.000 1.139 57 F HN 0.215 nan 8.300 nan 0.000 0.479 58 I N 3.584 124.191 120.570 0.063 0.000 2.411 58 I HA 0.246 4.408 4.170 -0.014 0.000 0.284 58 I C -1.031 175.198 176.117 0.187 0.000 1.012 58 I CA -0.604 60.783 61.300 0.144 0.000 1.119 58 I CB 1.166 39.238 38.000 0.120 0.000 1.261 58 I HN 0.410 nan 8.210 nan 0.000 0.448 59 D N 5.677 126.236 120.400 0.265 0.000 2.175 59 D HA 0.293 4.925 4.640 -0.014 0.000 0.248 59 D C -0.430 175.791 176.300 -0.132 0.000 1.047 59 D CA -0.142 53.902 54.000 0.074 0.000 0.883 59 D CB 1.823 42.783 40.800 0.266 0.000 1.180 59 D HN 0.453 nan 8.370 nan 0.000 0.438 60 E N 1.927 121.847 120.200 -0.466 0.000 2.185 60 E HA 0.271 4.613 4.350 -0.014 0.000 0.261 60 E C -1.313 174.827 176.600 -0.766 0.000 0.879 60 E CA -0.666 55.369 56.400 -0.608 0.000 0.756 60 E CB 0.727 30.177 29.700 -0.417 0.000 1.152 60 E HN 0.323 nan 8.360 nan 0.000 0.416 61 Y N 1.260 121.334 120.300 -0.377 0.000 2.393 61 Y HA 0.400 4.951 4.550 0.000 0.000 0.341 61 Y C 0.181 175.747 175.900 -0.557 0.000 0.988 61 Y CA -0.730 57.120 58.100 -0.418 0.000 1.078 61 Y CB 2.332 40.579 38.460 -0.355 0.000 1.203 61 Y HN 0.288 nan 8.280 nan 0.000 0.453 62 S N 2.332 117.730 115.700 -0.503 0.000 2.472 62 S HA 0.632 5.094 4.470 -0.014 0.000 0.303 62 S C -1.658 172.550 174.600 -0.654 0.000 1.099 62 S CA -0.743 57.198 58.200 -0.432 0.000 1.077 62 S CB 0.462 63.525 63.200 -0.228 0.000 1.031 62 S HN 0.453 nan 8.310 nan 0.000 0.487 63 Y N 0.670 120.954 120.300 -0.025 0.000 2.346 63 Y HA 0.329 4.882 4.550 0.005 0.000 0.332 63 Y C -0.434 175.418 175.900 -0.080 0.000 0.985 63 Y CA -1.270 56.800 58.100 -0.050 0.000 1.112 63 Y CB 0.961 39.384 38.460 -0.062 0.000 1.170 63 Y HN 0.445 nan 8.280 nan 0.000 0.447 64 D N 2.339 122.770 120.400 0.051 0.000 2.351 64 D HA 0.539 5.170 4.640 -0.014 0.000 0.251 64 D C -0.175 176.111 176.300 -0.023 0.000 1.137 64 D CA 0.350 54.347 54.000 -0.005 0.000 0.879 64 D CB 1.268 42.063 40.800 -0.008 0.000 1.181 64 D HN 0.699 nan 8.370 nan 0.000 0.448 65 A N 1.323 124.100 122.820 -0.071 0.000 2.470 65 A HA 0.676 4.987 4.320 -0.014 0.000 0.271 65 A C -0.277 177.258 177.584 -0.081 0.000 1.269 65 A CA -0.659 51.324 52.037 -0.090 0.000 0.828 65 A CB 0.492 19.407 19.000 -0.143 0.000 1.374 65 A HN 0.515 nan 8.150 nan 0.000 0.454 66 S N 0.251 115.909 115.700 -0.069 0.000 2.702 66 S HA 0.062 4.524 4.470 -0.014 0.000 0.314 66 S C 0.115 174.705 174.600 -0.017 0.000 1.244 66 S CA 0.435 58.619 58.200 -0.026 0.000 1.058 66 S CB -0.168 63.027 63.200 -0.009 0.000 0.783 66 S HN 0.761 nan 8.310 nan 0.000 0.503 67 E N 1.648 121.877 120.200 0.048 0.000 2.392 67 E HA 0.003 4.344 4.350 -0.014 0.000 0.264 67 E C 0.584 177.414 176.600 0.382 0.000 1.024 67 E CA -0.331 56.145 56.400 0.127 0.000 0.903 67 E CB 0.373 30.142 29.700 0.116 0.000 0.963 67 E HN 0.770 nan 8.360 nan 0.000 0.432 68 N N 2.669 121.914 118.700 0.909 0.000 2.362 68 N HA 0.065 4.797 4.740 -0.014 0.000 0.211 68 N C -1.064 174.275 175.510 -0.286 0.000 1.170 68 N CA 0.035 53.396 53.050 0.519 0.000 0.828 68 N CB -0.097 38.893 38.487 0.837 0.000 1.034 68 N HN 0.466 nan 8.380 nan 0.000 0.475 69 A N 0.687 123.034 122.820 -0.788 0.000 2.522 69 A HA 0.300 4.612 4.320 -0.014 0.000 0.256 69 A C -0.003 177.307 177.584 -0.457 0.000 1.086 69 A CA 0.068 51.523 52.037 -0.969 0.000 0.763 69 A CB -0.280 18.331 19.000 -0.649 0.000 1.024 69 A HN 0.432 nan 8.150 nan 0.000 0.502 70 I N 2.866 123.188 120.570 -0.414 0.000 2.509 70 I HA 0.316 4.478 4.170 -0.014 0.000 0.293 70 I C -0.328 175.712 176.117 -0.129 0.000 1.020 70 I CA -0.681 60.506 61.300 -0.189 0.000 1.088 70 I CB 2.021 39.954 38.000 -0.112 0.000 1.267 70 I HN 0.495 nan 8.210 nan 0.000 0.430 71 K N 5.959 126.341 120.400 -0.030 0.000 2.130 71 K HA 0.529 4.841 4.320 -0.014 0.000 0.268 71 K C -0.962 175.803 176.600 0.274 0.000 0.983 71 K CA -0.626 55.707 56.287 0.076 0.000 0.893 71 K CB 1.551 33.974 32.500 -0.127 0.000 1.066 71 K HN 0.435 nan 8.250 nan 0.000 0.450 72 K N 1.999 122.618 120.400 0.365 0.000 2.397 72 K HA 0.402 4.714 4.320 -0.014 0.000 0.253 72 K C -1.147 175.570 176.600 0.195 0.000 0.932 72 K CA -0.993 55.399 56.287 0.175 0.000 0.795 72 K CB 1.709 34.220 32.500 0.018 0.000 1.159 72 K HN 0.177 nan 8.250 nan 0.000 0.424 73 L N 3.963 125.234 121.223 0.080 0.000 2.333 73 L HA 0.527 4.859 4.340 -0.014 0.000 0.280 73 L C -1.662 175.129 176.870 -0.132 0.000 1.004 73 L CA -0.314 54.587 54.840 0.102 0.000 0.820 73 L CB 0.700 43.011 42.059 0.420 0.000 1.247 73 L HN 0.445 nan 8.230 nan 0.000 0.416 74 F N 4.867 124.850 119.950 0.055 0.000 2.411 74 F HA 0.596 5.114 4.527 -0.015 0.000 0.352 74 F C -0.128 175.752 175.800 0.133 0.000 1.123 74 F CA -0.703 57.343 58.000 0.076 0.000 1.044 74 F CB 1.795 40.790 39.000 -0.007 0.000 1.135 74 F HN 0.089 nan 8.300 nan 0.000 0.461 75 V N 2.998 123.146 119.914 0.391 0.000 2.409 75 V HA 0.325 4.437 4.120 -0.014 0.000 0.291 75 V C -0.352 176.044 176.094 0.503 0.000 1.020 75 V CA -0.932 61.626 62.300 0.429 0.000 0.848 75 V CB 1.548 33.659 31.823 0.480 0.000 0.990 75 V HN 0.707 nan 8.190 nan 0.000 0.430 76 E N 4.783 125.220 120.200 0.395 0.000 2.133 76 E HA 0.606 4.948 4.350 -0.014 0.000 0.274 76 E C -1.676 175.154 176.600 0.383 0.000 0.930 76 E CA -0.482 56.101 56.400 0.306 0.000 0.770 76 E CB 1.410 31.214 29.700 0.174 0.000 1.104 76 E HN 0.747 nan 8.360 nan 0.000 0.403 77 Y N 0.104 120.529 120.300 0.208 0.000 2.638 77 Y HA 0.591 5.131 4.550 -0.018 0.000 0.335 77 Y C -1.729 174.303 175.900 0.221 0.000 1.155 77 Y CA -1.236 56.968 58.100 0.173 0.000 1.046 77 Y CB 0.887 39.417 38.460 0.115 0.000 1.303 77 Y HN 0.036 nan 8.280 nan 0.000 0.460 78 V N 2.583 122.659 119.914 0.269 0.000 2.448 78 V HA 0.510 4.622 4.120 -0.014 0.000 0.295 78 V C 0.034 176.273 176.094 0.241 0.000 1.025 78 V CA -1.020 61.410 62.300 0.216 0.000 0.859 78 V CB 1.342 33.241 31.823 0.127 0.000 0.988 78 V HN 0.787 nan 8.190 nan 0.000 0.431 79 R N 2.922 123.559 120.500 0.228 0.000 2.623 79 R HA 0.287 4.619 4.340 -0.014 0.000 0.271 79 R C -0.423 175.845 176.300 -0.054 0.000 1.043 79 R CA -0.090 56.029 56.100 0.032 0.000 1.083 79 R CB 0.399 30.698 30.300 -0.001 0.000 0.974 79 R HN 0.605 nan 8.270 nan 0.000 0.436 80 Q N 2.203 121.881 119.800 -0.202 0.000 2.397 80 Q HA 0.390 4.722 4.340 -0.014 0.000 0.275 80 Q C -2.351 173.517 176.000 -0.220 0.000 1.090 80 Q CA -2.345 53.361 55.803 -0.162 0.000 0.809 80 Q CB 1.928 30.586 28.738 -0.133 0.000 1.362 80 Q HN 0.389 nan 8.270 nan 0.000 0.431 81 P HA -0.071 nan 4.420 nan 0.000 0.267 81 P C -0.614 176.501 177.300 -0.308 0.000 1.201 81 P CA 0.564 63.525 63.100 -0.232 0.000 0.775 81 P CB 0.374 31.977 31.700 -0.162 0.000 0.854 82 E N 0.508 120.410 120.200 -0.497 0.000 2.442 82 E HA -0.211 4.130 4.350 -0.014 0.000 0.256 82 E C -0.638 175.683 176.600 -0.464 0.000 1.095 82 E CA 0.099 56.146 56.400 -0.588 0.000 0.747 82 E CB -1.952 27.588 29.700 -0.266 0.000 1.310 82 E HN 0.451 nan 8.360 nan 0.000 0.396 83 F N -1.784 118.068 119.950 -0.164 0.000 3.004 83 F HA -0.303 4.216 4.527 -0.014 0.000 0.264 83 F C 0.641 176.231 175.800 -0.350 0.000 0.979 83 F CA 1.514 59.372 58.000 -0.237 0.000 0.896 83 F CB -1.690 37.272 39.000 -0.063 0.000 0.813 83 F HN 0.043 nan 8.300 nan 0.000 0.804 84 K N -0.436 119.725 120.400 -0.399 0.000 2.221 84 K HA 0.767 5.079 4.320 -0.014 0.000 0.243 84 K C -0.984 175.208 176.600 -0.679 0.000 0.968 84 K CA -0.955 55.123 56.287 -0.348 0.000 0.846 84 K CB 1.966 34.375 32.500 -0.152 0.000 1.141 84 K HN 0.101 nan 8.250 nan 0.000 0.434 85 Y N -0.153 120.033 120.300 -0.190 0.000 2.331 85 Y HA 0.189 4.732 4.550 -0.012 0.000 0.326 85 Y C -0.420 175.391 175.900 -0.148 0.000 1.020 85 Y CA -0.970 56.957 58.100 -0.288 0.000 1.136 85 Y CB 2.087 40.001 38.460 -0.909 0.000 1.157 85 Y HN 0.393 nan 8.280 nan 0.000 0.444 86 T N 3.808 118.425 114.554 0.105 0.000 2.747 86 T HA 0.288 4.630 4.350 -0.014 0.000 0.301 86 T C 0.042 174.851 174.700 0.182 0.000 0.952 86 T CA -0.446 61.724 62.100 0.117 0.000 0.983 86 T CB 0.153 69.083 68.868 0.103 0.000 0.930 86 T HN 0.289 nan 8.240 nan 0.000 0.494 87 V N 5.930 125.934 119.914 0.151 0.000 2.455 87 V HA 0.162 4.274 4.120 -0.014 0.000 0.273 87 V C 1.208 177.410 176.094 0.180 0.000 1.045 87 V CA 0.001 62.419 62.300 0.197 0.000 0.976 87 V CB 0.739 32.649 31.823 0.146 0.000 0.993 87 V HN 0.866 nan 8.190 nan 0.000 0.475 88 L N 3.770 125.108 121.223 0.192 0.000 2.408 88 L HA 0.256 4.587 4.340 -0.014 0.000 0.215 88 L C 0.786 177.740 176.870 0.139 0.000 1.081 88 L CA 0.546 55.474 54.840 0.148 0.000 0.840 88 L CB 0.388 42.521 42.059 0.122 0.000 1.002 88 L HN 0.801 nan 8.230 nan 0.000 0.468 89 S N -0.328 115.467 115.700 0.158 0.000 2.543 89 S HA 0.616 5.078 4.470 -0.014 0.000 0.274 89 S C -1.117 173.581 174.600 0.163 0.000 1.149 89 S CA -0.805 57.478 58.200 0.139 0.000 0.866 89 S CB 1.755 65.013 63.200 0.096 0.000 1.111 89 S HN 0.053 nan 8.310 nan 0.000 0.457 90 I N 1.704 122.365 120.570 0.152 0.000 2.545 90 I HA 0.608 4.769 4.170 -0.014 0.000 0.292 90 I C -0.488 175.597 176.117 -0.054 0.000 1.040 90 I CA -0.647 60.742 61.300 0.148 0.000 1.068 90 I CB 2.306 40.471 38.000 0.274 0.000 1.251 90 I HN 0.722 nan 8.210 nan 0.000 0.424 91 K N 3.664 123.929 120.400 -0.224 0.000 2.443 91 K HA 0.723 5.035 4.320 -0.014 0.000 0.252 91 K C -0.968 175.173 176.600 -0.765 0.000 0.933 91 K CA -0.495 55.481 56.287 -0.519 0.000 0.792 91 K CB 2.299 34.693 32.500 -0.177 0.000 1.185 91 K HN 0.858 nan 8.250 nan 0.000 0.425 92 G N 2.304 110.228 108.800 -1.459 0.000 2.530 92 G HA2 0.613 4.565 3.960 -0.014 0.000 0.316 92 G HA3 0.613 4.565 3.960 -0.014 0.000 0.316 92 G C -1.074 173.429 174.900 -0.661 0.000 1.298 92 G CA -0.561 43.649 45.100 -1.483 0.000 0.948 92 G HN 0.505 nan 8.290 nan 0.000 0.486 93 V N -0.240 119.666 119.914 -0.012 0.000 3.159 93 V HA 0.724 4.835 4.120 -0.014 0.000 0.308 93 V C -0.820 175.489 176.094 0.358 0.000 1.190 93 V CA -1.624 60.808 62.300 0.220 0.000 1.037 93 V CB 1.914 33.839 31.823 0.170 0.000 1.060 93 V HN 0.588 nan 8.190 nan 0.000 0.437 94 N N 1.327 120.154 118.700 0.213 0.000 2.417 94 N HA 0.755 5.487 4.740 -0.014 0.000 0.300 94 N C -1.306 174.211 175.510 0.012 0.000 1.102 94 N CA -0.409 52.684 53.050 0.072 0.000 0.886 94 N CB 1.626 40.120 38.487 0.011 0.000 1.203 94 N HN 0.977 nan 8.380 nan 0.000 0.496 95 D N -0.273 120.054 120.400 -0.121 0.000 2.596 95 D HA 0.487 5.118 4.640 -0.014 0.000 0.262 95 D C -1.454 174.657 176.300 -0.315 0.000 1.210 95 D CA -0.459 53.493 54.000 -0.080 0.000 0.873 95 D CB 1.033 41.853 40.800 0.035 0.000 1.408 95 D HN 0.286 nan 8.370 nan 0.000 0.441 96 W N 0.000 121.327 121.300 0.045 0.000 2.388 96 W HA 0.000 4.648 4.660 -0.019 0.000 0.303 96 W CA 0.000 57.364 57.345 0.031 0.000 1.226 96 W CB 0.000 29.476 29.460 0.026 0.000 1.126 96 W HN 0.000 nan 8.180 nan 0.000 0.535