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 1teg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGGDG SLAFLPGDFS VASGEEIVFc NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGEcY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.949 176.094 -0.242 0.000 1.182 1 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 1 V CB 0.000 31.763 31.823 -0.101 0.000 1.184 2 E N 4.279 124.331 120.200 -0.247 0.000 2.214 2 E HA 0.782 5.130 4.350 -0.002 0.000 0.274 2 E C -1.710 174.672 176.600 -0.364 0.000 0.977 2 E CA -0.631 55.603 56.400 -0.276 0.000 0.827 2 E CB 2.175 31.777 29.700 -0.163 0.000 1.130 2 E HN 0.596 nan 8.360 nan 0.000 0.394 3 V N 5.379 125.067 119.914 -0.375 0.000 2.483 3 V HA 0.279 4.398 4.120 -0.002 0.000 0.297 3 V C -0.079 175.990 176.094 -0.041 0.000 1.027 3 V CA -0.762 61.364 62.300 -0.290 0.000 0.855 3 V CB 1.405 32.983 31.823 -0.408 0.000 0.995 3 V HN 0.693 nan 8.190 nan 0.000 0.424 4 L N 5.256 126.471 121.223 -0.013 0.000 2.397 4 L HA 0.446 4.785 4.340 -0.002 0.000 0.271 4 L C -0.414 176.457 176.870 0.001 0.000 1.148 4 L CA -0.282 54.562 54.840 0.008 0.000 0.825 4 L CB 0.738 42.794 42.059 -0.006 0.000 1.117 4 L HN 0.438 nan 8.230 nan 0.000 0.456 5 L N 3.127 124.302 121.223 -0.080 0.000 2.277 5 L HA 0.594 4.933 4.340 -0.002 0.000 0.284 5 L C 0.484 177.122 176.870 -0.388 0.000 1.028 5 L CA -0.457 54.154 54.840 -0.381 0.000 0.835 5 L CB 0.951 42.755 42.059 -0.425 0.000 1.215 5 L HN 0.864 nan 8.230 nan 0.000 0.425 6 G N 2.043 110.630 108.800 -0.354 0.000 2.767 6 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.686 6 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.686 6 G C -0.082 174.805 174.900 -0.021 0.000 1.213 6 G CA -0.550 44.480 45.100 -0.116 0.000 0.803 6 G HN 0.904 nan 8.290 nan 0.000 0.603 7 G N -0.079 108.718 108.800 -0.005 0.000 2.476 7 G HA2 0.653 4.612 3.960 -0.002 0.000 0.286 7 G HA3 0.653 4.612 3.960 -0.002 0.000 0.286 7 G C 1.311 176.221 174.900 0.017 0.000 1.177 7 G CA 0.211 45.316 45.100 0.008 0.000 0.870 7 G HN 1.789 nan 8.290 nan 0.000 0.528 8 G N 0.141 108.952 108.800 0.018 0.000 2.498 8 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.219 8 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.219 8 G C 1.104 176.008 174.900 0.008 0.000 1.119 8 G CA 1.243 46.355 45.100 0.019 0.000 0.766 8 G HN 0.689 nan 8.290 nan 0.000 0.552 9 D N -0.663 119.739 120.400 0.003 0.000 2.340 9 D HA 0.179 4.818 4.640 -0.002 0.000 0.220 9 D C 1.628 177.920 176.300 -0.012 0.000 1.039 9 D CA 0.644 54.641 54.000 -0.004 0.000 0.866 9 D CB -0.378 40.421 40.800 -0.001 0.000 0.913 9 D HN 0.449 nan 8.370 nan 0.000 0.523 10 G N 0.691 109.482 108.800 -0.014 0.000 2.176 10 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.232 10 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.232 10 G C 0.305 175.185 174.900 -0.034 0.000 0.986 10 G CA 0.235 45.317 45.100 -0.030 0.000 0.643 10 G HN 0.747 nan 8.290 nan 0.000 0.522 11 S N 0.111 115.800 115.700 -0.019 0.000 2.549 11 S HA 0.535 5.004 4.470 -0.002 0.000 0.283 11 S C 0.540 175.123 174.600 -0.029 0.000 1.320 11 S CA -0.401 57.789 58.200 -0.018 0.000 1.058 11 S CB 1.249 64.448 63.200 -0.000 0.000 0.882 11 S HN 0.631 nan 8.310 nan 0.000 0.498 12 L N 3.125 124.324 121.223 -0.040 0.000 2.422 12 L HA 0.575 4.914 4.340 -0.002 0.000 0.256 12 L C 0.465 177.322 176.870 -0.021 0.000 1.202 12 L CA -0.257 54.553 54.840 -0.050 0.000 1.119 12 L CB -0.702 41.295 42.059 -0.103 0.000 1.383 12 L HN 0.951 nan 8.230 nan 0.000 0.411 13 A N 1.494 124.277 122.820 -0.062 0.000 2.594 13 A HA 0.769 5.088 4.320 -0.002 0.000 0.291 13 A C -1.314 176.212 177.584 -0.096 0.000 1.105 13 A CA -0.504 51.527 52.037 -0.010 0.000 0.694 13 A CB 1.069 20.114 19.000 0.075 0.000 1.291 13 A HN 0.221 nan 8.150 nan 0.000 0.410 14 F N 0.357 120.377 119.950 0.116 0.000 2.404 14 F HA 0.586 5.112 4.527 -0.002 0.000 0.345 14 F C 0.068 175.939 175.800 0.118 0.000 1.110 14 F CA -0.001 58.094 58.000 0.159 0.000 1.130 14 F CB 1.347 40.569 39.000 0.370 0.000 1.129 14 F HN 0.278 nan 8.300 nan 0.000 0.500 15 L N 6.199 127.549 121.223 0.212 0.000 2.388 15 L HA 0.402 4.741 4.340 -0.002 0.000 0.267 15 L C -2.463 174.413 176.870 0.010 0.000 0.995 15 L CA -2.019 52.884 54.840 0.105 0.000 0.864 15 L CB 1.500 43.589 42.059 0.050 0.000 1.216 15 L HN 0.353 nan 8.230 nan 0.000 0.430 16 P HA 0.134 nan 4.420 nan 0.000 0.277 16 P C 0.482 177.951 177.300 0.282 0.000 1.240 16 P CA -0.263 62.892 63.100 0.092 0.000 0.798 16 P CB 1.907 33.641 31.700 0.058 0.000 0.979 17 G N 0.440 109.431 108.800 0.318 0.000 2.939 17 G HA2 0.007 3.966 3.960 -0.002 0.000 0.210 17 G HA3 0.007 3.966 3.960 -0.002 0.000 0.210 17 G C 0.087 175.192 174.900 0.342 0.000 1.160 17 G CA 0.257 45.590 45.100 0.389 0.000 0.770 17 G HN 0.578 nan 8.290 nan 0.000 0.543 18 D N -0.270 120.355 120.400 0.376 0.000 2.616 18 D HA 0.405 5.043 4.640 -0.002 0.000 0.238 18 D C -1.201 175.323 176.300 0.374 0.000 1.354 18 D CA -0.555 53.601 54.000 0.259 0.000 0.970 18 D CB 1.334 42.200 40.800 0.111 0.000 1.369 18 D HN 0.011 nan 8.370 nan 0.000 0.585 19 F N -0.060 119.952 119.950 0.103 0.000 2.715 19 F HA 0.770 5.296 4.527 -0.002 0.000 0.318 19 F C -1.058 174.789 175.800 0.078 0.000 1.141 19 F CA -1.071 56.975 58.000 0.077 0.000 0.950 19 F CB 1.123 40.160 39.000 0.062 0.000 1.374 19 F HN -0.028 nan 8.300 nan 0.000 0.477 20 S N 0.599 116.365 115.700 0.110 0.000 2.526 20 S HA 0.843 5.312 4.470 -0.002 0.000 0.293 20 S C -0.824 173.834 174.600 0.096 0.000 1.092 20 S CA -0.488 57.722 58.200 0.017 0.000 0.980 20 S CB 1.899 65.121 63.200 0.037 0.000 1.048 20 S HN 1.143 nan 8.310 nan 0.000 0.483 21 V N -0.706 119.235 119.914 0.045 0.000 3.160 21 V HA 1.048 5.167 4.120 -0.002 0.000 0.310 21 V C -0.348 175.762 176.094 0.027 0.000 1.181 21 V CA -1.330 61.007 62.300 0.061 0.000 1.047 21 V CB 1.251 33.120 31.823 0.076 0.000 1.068 21 V HN 1.004 nan 8.190 nan 0.000 0.441 22 A N 0.796 123.628 122.820 0.021 0.000 2.304 22 A HA 0.749 5.068 4.320 -0.002 0.000 0.301 22 A C 0.452 178.039 177.584 0.004 0.000 1.132 22 A CA -0.347 51.697 52.037 0.013 0.000 0.819 22 A CB 0.515 19.521 19.000 0.010 0.000 1.094 22 A HN 1.206 nan 8.150 nan 0.000 0.492 23 S N 0.337 116.041 115.700 0.008 0.000 2.546 23 S HA 0.392 4.860 4.470 -0.002 0.000 0.290 23 S C 1.378 175.974 174.600 -0.007 0.000 1.290 23 S CA 0.985 59.188 58.200 0.004 0.000 1.069 23 S CB 0.363 63.572 63.200 0.014 0.000 0.846 23 S HN 2.179 nan 8.310 nan 0.000 0.495 24 G N 2.189 110.978 108.800 -0.019 0.000 2.195 24 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.246 24 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.246 24 G C -0.116 174.767 174.900 -0.029 0.000 0.984 24 G CA 0.143 45.229 45.100 -0.023 0.000 0.633 24 G HN 0.704 nan 8.290 nan 0.000 0.525 25 E N 1.597 121.781 120.200 -0.028 0.000 2.229 25 E HA 0.433 4.782 4.350 -0.002 0.000 0.283 25 E C 0.895 177.468 176.600 -0.045 0.000 1.030 25 E CA -0.302 56.081 56.400 -0.029 0.000 0.836 25 E CB 0.310 30.002 29.700 -0.012 0.000 1.068 25 E HN 0.602 nan 8.360 nan 0.000 0.401 26 E N 4.340 124.506 120.200 -0.057 0.000 2.398 26 E HA 0.134 4.483 4.350 -0.002 0.000 0.263 26 E C -0.463 176.077 176.600 -0.101 0.000 1.046 26 E CA -0.037 56.315 56.400 -0.080 0.000 0.908 26 E CB 0.738 30.388 29.700 -0.083 0.000 0.963 26 E HN 0.392 nan 8.360 nan 0.000 0.431 27 I N 2.724 123.213 120.570 -0.136 0.000 2.439 27 I HA 0.197 4.366 4.170 -0.002 0.000 0.285 27 I C -1.035 174.888 176.117 -0.323 0.000 1.021 27 I CA -1.269 59.884 61.300 -0.246 0.000 1.091 27 I CB 1.905 39.767 38.000 -0.230 0.000 1.242 27 I HN 0.383 nan 8.210 nan 0.000 0.439 28 V N 6.547 126.250 119.914 -0.351 0.000 2.328 28 V HA 0.350 4.469 4.120 -0.002 0.000 0.278 28 V C -0.482 175.457 176.094 -0.258 0.000 1.021 28 V CA -0.470 61.697 62.300 -0.223 0.000 0.838 28 V CB 0.885 32.627 31.823 -0.135 0.000 0.999 28 V HN 0.388 nan 8.190 nan 0.000 0.447 29 F N 3.467 123.416 119.950 -0.002 0.000 2.335 29 F HA 0.414 4.940 4.527 -0.002 0.000 0.365 29 F C 0.602 176.422 175.800 0.033 0.000 1.122 29 F CA -0.311 57.710 58.000 0.035 0.000 1.151 29 F CB 0.660 39.730 39.000 0.117 0.000 1.282 29 F HN 0.378 nan 8.300 nan 0.000 0.513 30 c N 2.982 121.661 118.600 0.132 0.000 2.319 30 c HA 0.311 4.880 4.570 -0.002 0.000 0.335 30 c C 0.441 174.572 174.090 0.069 0.000 1.274 30 c CA -1.326 55.051 56.329 0.080 0.000 1.806 30 c CB 0.326 42.850 42.510 0.023 0.000 2.329 30 c HN 0.590 nan 8.230 nan 0.000 0.524 31 N N 2.552 121.296 118.700 0.074 0.000 2.374 31 N HA -0.025 4.714 4.740 -0.002 0.000 0.269 31 N C 0.593 176.174 175.510 0.119 0.000 1.310 31 N CA 0.570 53.696 53.050 0.125 0.000 0.877 31 N CB 0.274 38.765 38.487 0.006 0.000 1.096 31 N HN 0.765 nan 8.380 nan 0.000 0.484 32 N N 1.906 120.701 118.700 0.159 0.000 2.724 32 N HA 0.340 5.078 4.740 -0.002 0.000 0.226 32 N C -0.823 174.810 175.510 0.206 0.000 1.030 32 N CA 0.404 53.531 53.050 0.128 0.000 1.038 32 N CB 0.434 38.956 38.487 0.060 0.000 1.475 32 N HN 0.511 nan 8.380 nan 0.000 0.472 33 A N -2.240 120.721 122.820 0.236 0.000 2.609 33 A HA 0.576 4.895 4.320 -0.002 0.000 0.291 33 A C 0.341 178.078 177.584 0.254 0.000 1.096 33 A CA -0.258 51.901 52.037 0.204 0.000 0.684 33 A CB 0.615 19.669 19.000 0.089 0.000 1.282 33 A HN 0.752 nan 8.150 nan 0.000 0.412 34 G N -0.596 108.219 108.800 0.025 0.000 2.168 34 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.257 34 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.257 34 G C 0.148 174.894 174.900 -0.255 0.000 0.997 34 G CA 0.990 46.049 45.100 -0.069 0.000 0.708 34 G HN 2.095 nan 8.290 nan 0.000 0.520 35 F N 0.522 120.386 119.950 -0.144 0.000 2.435 35 F HA 0.724 5.251 4.527 -0.001 0.000 0.316 35 F C -0.764 174.907 175.800 -0.215 0.000 1.220 35 F CA -2.734 55.050 58.000 -0.359 0.000 1.241 35 F CB -0.584 38.392 39.000 -0.040 0.000 1.234 35 F HN 0.077 nan 8.300 nan 0.000 0.569 36 P HA 0.155 nan 4.420 nan 0.000 0.271 36 P C -1.082 176.062 177.300 -0.259 0.000 1.218 36 P CA 0.233 63.373 63.100 0.067 0.000 0.780 36 P CB 0.806 32.539 31.700 0.054 0.000 0.901 37 H N 0.888 119.998 119.070 0.067 0.000 2.941 37 H HA 0.468 5.023 4.556 -0.002 0.000 0.344 37 H C 0.084 175.360 175.328 -0.085 0.000 1.235 37 H CA -0.346 55.671 56.048 -0.051 0.000 1.149 37 H CB 2.390 32.139 29.762 -0.022 0.000 1.885 37 H HN 0.582 nan 8.280 nan 0.000 0.558 38 N N -0.781 117.926 118.700 0.013 0.000 2.927 38 N HA 0.238 4.977 4.740 -0.002 0.000 0.248 38 N C -1.907 173.492 175.510 -0.186 0.000 1.443 38 N CA -0.600 52.382 53.050 -0.114 0.000 0.870 38 N CB 1.434 39.832 38.487 -0.148 0.000 1.444 38 N HN 0.221 nan 8.380 nan 0.000 0.519 39 V N 0.443 120.125 119.914 -0.386 0.000 2.409 39 V HA 0.557 4.676 4.120 -0.002 0.000 0.290 39 V C -0.656 175.094 176.094 -0.572 0.000 1.017 39 V CA -0.706 61.264 62.300 -0.550 0.000 0.841 39 V CB 1.220 32.514 31.823 -0.882 0.000 1.003 39 V HN 0.542 nan 8.190 nan 0.000 0.426 40 V N 5.260 124.792 119.914 -0.636 0.000 2.531 40 V HA 0.528 4.647 4.120 -0.002 0.000 0.301 40 V C -0.581 175.098 176.094 -0.693 0.000 1.034 40 V CA -0.564 61.374 62.300 -0.604 0.000 0.865 40 V CB 1.794 33.196 31.823 -0.701 0.000 0.995 40 V HN 0.643 nan 8.190 nan 0.000 0.424 41 F N 2.141 121.981 119.950 -0.183 0.000 2.399 41 F HA 0.302 4.829 4.527 -0.001 0.000 0.342 41 F C 0.934 176.799 175.800 0.108 0.000 1.106 41 F CA -0.409 57.614 58.000 0.037 0.000 1.196 41 F CB 0.617 39.711 39.000 0.157 0.000 1.163 41 F HN 0.439 nan 8.300 nan 0.000 0.547 42 D N 3.289 123.903 120.400 0.356 0.000 2.344 42 D HA -0.034 4.605 4.640 -0.002 0.000 0.253 42 D C 1.187 177.627 176.300 0.233 0.000 1.255 42 D CA 0.074 54.279 54.000 0.341 0.000 0.894 42 D CB 0.519 41.476 40.800 0.261 0.000 1.067 42 D HN 0.798 nan 8.370 nan 0.000 0.492 43 E N 2.274 122.590 120.200 0.195 0.000 2.393 43 E HA -0.217 4.132 4.350 -0.002 0.000 0.201 43 E C 0.180 176.828 176.600 0.079 0.000 1.025 43 E CA 0.992 57.468 56.400 0.127 0.000 0.856 43 E CB 0.200 29.961 29.700 0.103 0.000 0.771 43 E HN 0.329 nan 8.360 nan 0.000 0.526 44 D N 0.540 120.987 120.400 0.079 0.000 2.360 44 D HA 0.031 4.670 4.640 -0.002 0.000 0.210 44 D C 0.150 176.465 176.300 0.025 0.000 1.047 44 D CA 0.333 54.357 54.000 0.040 0.000 0.854 44 D CB 0.471 41.290 40.800 0.032 0.000 0.936 44 D HN 0.191 nan 8.370 nan 0.000 0.514 45 E N 1.088 121.316 120.200 0.046 0.000 4.052 45 E HA 0.243 4.592 4.350 -0.002 0.000 0.219 45 E C 0.176 176.781 176.600 0.010 0.000 1.166 45 E CA -0.164 56.249 56.400 0.022 0.000 1.338 45 E CB 1.021 30.741 29.700 0.034 0.000 1.212 45 E HN 0.366 nan 8.360 nan 0.000 0.432 46 I N -3.447 117.084 120.570 -0.064 0.000 2.994 46 I HA 0.653 4.821 4.170 -0.002 0.000 0.306 46 I C -2.744 173.178 176.117 -0.324 0.000 1.195 46 I CA -2.951 58.197 61.300 -0.255 0.000 1.001 46 I CB 1.808 39.719 38.000 -0.148 0.000 1.244 46 I HN -0.271 nan 8.210 nan 0.000 0.437 47 P HA -0.030 nan 4.420 nan 0.000 0.267 47 P C -0.222 176.964 177.300 -0.189 0.000 1.195 47 P CA 0.113 63.007 63.100 -0.343 0.000 0.773 47 P CB 0.432 31.883 31.700 -0.415 0.000 0.837 48 S N 1.639 117.269 115.700 -0.117 0.000 2.546 48 S HA 0.318 4.787 4.470 -0.002 0.000 0.290 48 S C 1.483 176.049 174.600 -0.055 0.000 1.290 48 S CA 0.794 58.953 58.200 -0.070 0.000 1.069 48 S CB -1.137 62.034 63.200 -0.050 0.000 0.846 48 S HN 0.904 nan 8.310 nan 0.000 0.495 49 G N 2.819 111.595 108.800 -0.039 0.000 2.199 49 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 49 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 49 G C 0.118 175.007 174.900 -0.018 0.000 0.982 49 G CA 0.122 45.208 45.100 -0.023 0.000 0.632 49 G HN 1.122 nan 8.290 nan 0.000 0.529 50 V N 1.693 121.588 119.914 -0.033 0.000 2.583 50 V HA 0.444 4.563 4.120 -0.002 0.000 0.287 50 V C 0.267 176.361 176.094 -0.001 0.000 1.051 50 V CA -0.426 61.866 62.300 -0.012 0.000 1.010 50 V CB 1.803 33.611 31.823 -0.026 0.000 0.988 50 V HN 0.337 nan 8.190 nan 0.000 0.478 51 D N 3.578 123.985 120.400 0.012 0.000 2.347 51 D HA 0.374 5.013 4.640 -0.002 0.000 0.235 51 D C 0.895 177.213 176.300 0.030 0.000 1.149 51 D CA 0.061 54.073 54.000 0.019 0.000 0.850 51 D CB 1.914 42.725 40.800 0.018 0.000 1.061 51 D HN 0.582 nan 8.370 nan 0.000 0.487 52 A N 3.997 126.848 122.820 0.052 0.000 1.940 52 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 52 A C 2.037 179.672 177.584 0.085 0.000 1.176 52 A CA 1.895 53.986 52.037 0.090 0.000 0.631 52 A CB -0.377 18.701 19.000 0.131 0.000 0.814 52 A HN 0.639 nan 8.150 nan 0.000 0.446 53 A N -0.577 122.281 122.820 0.063 0.000 2.066 53 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 53 A C 1.996 179.612 177.584 0.054 0.000 1.157 53 A CA 1.457 53.528 52.037 0.056 0.000 0.670 53 A CB -0.295 18.730 19.000 0.043 0.000 0.804 53 A HN 0.566 nan 8.150 nan 0.000 0.453 54 K N -0.282 120.144 120.400 0.042 0.000 2.305 54 K HA 0.097 4.416 4.320 -0.002 0.000 0.199 54 K C 1.436 178.063 176.600 0.046 0.000 1.047 54 K CA 1.309 57.619 56.287 0.038 0.000 0.976 54 K CB -0.096 32.416 32.500 0.020 0.000 0.765 54 K HN 0.806 nan 8.250 nan 0.000 0.474 55 I N -3.261 117.326 120.570 0.028 0.000 4.139 55 I HA 0.175 4.344 4.170 -0.002 0.000 0.335 55 I C -0.043 176.194 176.117 0.200 0.000 1.327 55 I CA -0.319 60.980 61.300 -0.002 0.000 1.112 55 I CB 0.746 38.559 38.000 -0.311 0.000 1.058 55 I HN -0.234 nan 8.210 nan 0.000 0.396 56 S N 1.496 117.321 115.700 0.208 0.000 2.638 56 S HA 0.615 5.084 4.470 -0.002 0.000 0.298 56 S C -0.204 174.367 174.600 -0.048 0.000 1.111 56 S CA -0.620 57.688 58.200 0.180 0.000 1.027 56 S CB 1.987 65.280 63.200 0.155 0.000 1.064 56 S HN 0.148 nan 8.310 nan 0.000 0.525 57 M N 1.774 121.179 119.600 -0.325 0.000 2.255 57 M HA 0.257 4.736 4.480 -0.002 0.000 0.336 57 M C 0.220 176.417 176.300 -0.173 0.000 1.135 57 M CA -0.265 54.819 55.300 -0.361 0.000 1.145 57 M CB 0.765 33.031 32.600 -0.557 0.000 1.473 57 M HN 0.558 nan 8.290 nan 0.000 0.462 58 S N 1.643 117.280 115.700 -0.104 0.000 2.562 58 S HA 0.004 4.473 4.470 -0.002 0.000 0.281 58 S C 1.086 175.647 174.600 -0.065 0.000 1.333 58 S CA -0.633 57.535 58.200 -0.054 0.000 1.052 58 S CB 0.694 63.876 63.200 -0.029 0.000 0.884 58 S HN 0.603 nan 8.310 nan 0.000 0.506 59 E N 2.120 122.301 120.200 -0.032 0.000 2.114 59 E HA -0.209 4.139 4.350 -0.002 0.000 0.199 59 E C 1.829 178.417 176.600 -0.021 0.000 1.008 59 E CA 1.384 57.776 56.400 -0.014 0.000 0.810 59 E CB -0.132 29.587 29.700 0.033 0.000 0.739 59 E HN 0.749 nan 8.360 nan 0.000 0.456 60 E N 1.060 121.249 120.200 -0.018 0.000 2.358 60 E HA -0.050 4.299 4.350 -0.002 0.000 0.195 60 E C 0.037 176.619 176.600 -0.030 0.000 1.010 60 E CA 0.359 56.748 56.400 -0.018 0.000 0.856 60 E CB -0.204 29.491 29.700 -0.009 0.000 0.795 60 E HN 0.112 nan 8.360 nan 0.000 0.504 61 D N 1.183 121.557 120.400 -0.045 0.000 2.255 61 D HA 0.460 5.099 4.640 -0.002 0.000 0.249 61 D C 0.044 176.305 176.300 -0.066 0.000 1.078 61 D CA -0.136 53.834 54.000 -0.050 0.000 0.896 61 D CB 1.366 42.131 40.800 -0.058 0.000 1.194 61 D HN -0.017 nan 8.370 nan 0.000 0.429 62 L N 0.604 121.800 121.223 -0.046 0.000 2.376 62 L HA 0.424 4.763 4.340 -0.002 0.000 0.258 62 L C -0.495 176.365 176.870 -0.016 0.000 1.013 62 L CA -0.997 53.820 54.840 -0.039 0.000 0.822 62 L CB 1.791 43.832 42.059 -0.031 0.000 1.388 62 L HN 0.065 nan 8.230 nan 0.000 0.413 63 L N 2.358 123.583 121.223 0.002 0.000 2.328 63 L HA 0.298 4.637 4.340 -0.002 0.000 0.280 63 L C 0.775 177.639 176.870 -0.009 0.000 1.111 63 L CA -0.261 54.581 54.840 0.003 0.000 0.909 63 L CB 0.093 42.173 42.059 0.035 0.000 1.277 63 L HN 0.589 nan 8.230 nan 0.000 0.433 64 N N 1.762 120.452 118.700 -0.018 0.000 2.446 64 N HA 0.058 4.797 4.740 -0.002 0.000 0.179 64 N C 0.569 176.027 175.510 -0.087 0.000 1.054 64 N CA 0.188 53.254 53.050 0.026 0.000 0.905 64 N CB 0.655 39.164 38.487 0.038 0.000 0.973 64 N HN 0.609 nan 8.380 nan 0.000 0.448 65 A N 1.392 124.050 122.820 -0.271 0.000 2.311 65 A HA 0.636 4.955 4.320 -0.002 0.000 0.334 65 A C -2.527 174.555 177.584 -0.836 0.000 1.139 65 A CA -1.553 50.240 52.037 -0.405 0.000 0.830 65 A CB 0.710 19.597 19.000 -0.188 0.000 1.234 65 A HN -0.149 nan 8.150 nan 0.000 0.483 66 P HA 0.326 nan 4.420 nan 0.000 0.271 66 P C 0.895 178.016 177.300 -0.298 0.000 1.216 66 P CA 1.762 64.491 63.100 -0.618 0.000 0.771 66 P CB 0.853 32.463 31.700 -0.150 0.000 0.864 67 G N 1.537 110.213 108.800 -0.207 0.000 2.184 67 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.264 67 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.264 67 G C 0.214 175.060 174.900 -0.091 0.000 0.975 67 G CA 0.065 45.106 45.100 -0.099 0.000 0.642 67 G HN 0.620 nan 8.290 nan 0.000 0.536 68 E N 0.193 120.307 120.200 -0.143 0.000 2.338 68 E HA 0.493 4.842 4.350 -0.002 0.000 0.272 68 E C 0.508 177.106 176.600 -0.004 0.000 1.029 68 E CA -0.121 56.231 56.400 -0.079 0.000 0.872 68 E CB 0.307 29.938 29.700 -0.116 0.000 1.015 68 E HN 0.407 nan 8.360 nan 0.000 0.417 69 c N 3.284 121.908 118.600 0.040 0.000 2.913 69 c HA 0.479 5.048 4.570 -0.002 0.000 0.322 69 c C -1.163 173.037 174.090 0.182 0.000 1.292 69 c CA -1.026 55.368 56.329 0.108 0.000 1.649 69 c CB 0.691 43.242 42.510 0.068 0.000 2.139 69 c HN 0.803 nan 8.230 nan 0.000 0.475 70 Y N 1.448 121.818 120.300 0.117 0.000 2.326 70 Y HA 0.546 5.095 4.550 -0.001 0.000 0.331 70 Y C -0.227 175.797 175.900 0.207 0.000 0.962 70 Y CA -0.472 57.707 58.100 0.131 0.000 1.167 70 Y CB 0.648 39.172 38.460 0.108 0.000 1.148 70 Y HN 0.737 nan 8.280 nan 0.000 0.463 71 K N 5.919 126.062 120.400 -0.429 0.000 2.206 71 K HA 0.742 5.061 4.320 -0.002 0.000 0.264 71 K C -2.042 174.220 176.600 -0.564 0.000 0.967 71 K CA -0.783 55.296 56.287 -0.346 0.000 0.844 71 K CB 1.629 34.011 32.500 -0.197 0.000 1.099 71 K HN 0.575 nan 8.250 nan 0.000 0.441 72 V N 2.907 122.633 119.914 -0.313 0.000 2.888 72 V HA 0.482 4.600 4.120 -0.002 0.000 0.309 72 V C -1.505 174.523 176.094 -0.111 0.000 1.114 72 V CA -0.329 61.844 62.300 -0.212 0.000 0.940 72 V CB 2.579 34.379 31.823 -0.039 0.000 1.021 72 V HN 0.879 nan 8.190 nan 0.000 0.426 73 T N 7.522 122.011 114.554 -0.108 0.000 2.833 73 T HA 0.550 4.898 4.350 -0.002 0.000 0.297 73 T C -0.464 174.171 174.700 -0.109 0.000 1.015 73 T CA -0.214 61.829 62.100 -0.095 0.000 0.963 73 T CB 0.653 69.476 68.868 -0.075 0.000 0.955 73 T HN 0.527 nan 8.240 nan 0.000 0.449 74 L N 3.063 124.198 121.223 -0.147 0.000 2.350 74 L HA 0.466 4.805 4.340 -0.002 0.000 0.275 74 L C 1.636 178.461 176.870 -0.075 0.000 1.099 74 L CA -0.557 54.172 54.840 -0.185 0.000 0.808 74 L CB 1.085 42.883 42.059 -0.436 0.000 1.149 74 L HN 0.782 nan 8.230 nan 0.000 0.442 75 T N -2.949 111.597 114.554 -0.012 0.000 3.028 75 T HA 0.135 4.484 4.350 -0.002 0.000 0.250 75 T C 0.589 175.326 174.700 0.062 0.000 0.979 75 T CA -0.431 61.679 62.100 0.017 0.000 1.004 75 T CB 0.221 69.093 68.868 0.006 0.000 1.120 75 T HN 0.351 nan 8.240 nan 0.000 0.482 76 E N 2.606 122.872 120.200 0.111 0.000 2.414 76 E HA 0.216 4.565 4.350 -0.002 0.000 0.263 76 E C -0.386 176.307 176.600 0.154 0.000 1.000 76 E CA 0.257 56.723 56.400 0.109 0.000 0.914 76 E CB 0.808 30.562 29.700 0.091 0.000 0.948 76 E HN 0.533 nan 8.360 nan 0.000 0.444 77 K N 0.894 121.342 120.400 0.079 0.000 2.218 77 K HA 0.561 4.879 4.320 -0.002 0.000 0.276 77 K C 0.410 177.034 176.600 0.040 0.000 1.022 77 K CA -0.161 56.173 56.287 0.078 0.000 0.946 77 K CB 1.136 33.660 32.500 0.039 0.000 1.000 77 K HN 0.717 nan 8.250 nan 0.000 0.468 78 G N 0.627 109.465 108.800 0.064 0.000 2.361 78 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.331 78 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.331 78 G C -1.125 173.801 174.900 0.044 0.000 1.324 78 G CA -1.081 44.014 45.100 -0.008 0.000 0.984 78 G HN 0.398 nan 8.290 nan 0.000 0.586 79 T N 0.852 115.398 114.554 -0.012 0.000 2.856 79 T HA 0.599 4.947 4.350 -0.002 0.000 0.292 79 T C -1.002 173.716 174.700 0.031 0.000 0.980 79 T CA 0.389 62.523 62.100 0.057 0.000 1.091 79 T CB 0.550 69.424 68.868 0.011 0.000 0.936 79 T HN 0.396 nan 8.240 nan 0.000 0.503 80 Y N 1.911 122.251 120.300 0.066 0.000 2.341 80 Y HA 0.470 5.019 4.550 -0.002 0.000 0.338 80 Y C 0.370 176.347 175.900 0.130 0.000 0.965 80 Y CA -1.141 57.074 58.100 0.192 0.000 1.108 80 Y CB 1.407 40.113 38.460 0.409 0.000 1.180 80 Y HN 0.434 nan 8.280 nan 0.000 0.458 81 K N 4.519 125.051 120.400 0.220 0.000 2.159 81 K HA 0.649 4.968 4.320 -0.002 0.000 0.266 81 K C -1.526 175.065 176.600 -0.014 0.000 0.975 81 K CA -0.447 55.809 56.287 -0.052 0.000 0.865 81 K CB 0.741 33.218 32.500 -0.038 0.000 1.087 81 K HN 0.560 nan 8.250 nan 0.000 0.446 82 F N 1.704 121.549 119.950 -0.173 0.000 2.650 82 F HA 0.654 5.180 4.527 -0.002 0.000 0.320 82 F C -1.327 174.340 175.800 -0.223 0.000 1.091 82 F CA -1.245 56.468 58.000 -0.479 0.000 0.962 82 F CB 0.661 38.946 39.000 -1.192 0.000 1.363 82 F HN 0.522 nan 8.300 nan 0.000 0.482 83 Y N -1.200 119.133 120.300 0.056 0.000 2.670 83 Y HA 0.614 5.162 4.550 -0.002 0.000 0.334 83 Y C -1.443 174.638 175.900 0.301 0.000 1.185 83 Y CA -2.340 55.901 58.100 0.235 0.000 1.053 83 Y CB 0.806 39.334 38.460 0.114 0.000 1.298 83 Y HN 1.034 nan 8.280 nan 0.000 0.459 84 C N 2.376 121.980 119.300 0.506 0.000 2.255 84 C HA 0.520 4.979 4.460 -0.002 0.000 0.326 84 C C 1.388 176.529 174.990 0.251 0.000 1.258 84 C CA 0.425 59.577 59.018 0.224 0.000 1.676 84 C CB -0.395 27.417 27.740 0.121 0.000 2.314 84 C HN 0.956 nan 8.230 nan 0.000 0.509 85 S N 6.327 122.116 115.700 0.149 0.000 2.377 85 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 85 S C -0.500 174.141 174.600 0.068 0.000 1.042 85 S CA 2.306 60.621 58.200 0.191 0.000 1.086 85 S CB -1.087 62.163 63.200 0.083 0.000 0.995 85 S HN 0.895 nan 8.310 nan 0.000 0.428 86 P HA -0.117 nan 4.420 nan 0.000 0.219 86 P C 0.249 177.535 177.300 -0.023 0.000 1.146 86 P CA 1.437 64.436 63.100 -0.169 0.000 0.808 86 P CB -0.251 31.203 31.700 -0.411 0.000 0.779 87 H N -1.813 117.314 119.070 0.095 0.000 2.893 87 H HA 0.208 4.763 4.556 -0.003 0.000 0.270 87 H C 2.212 177.602 175.328 0.103 0.000 1.095 87 H CA -0.307 55.792 56.048 0.086 0.000 1.186 87 H CB 0.319 30.138 29.762 0.095 0.000 1.562 87 H HN 0.124 nan 8.280 nan 0.000 0.536 88 Q N 1.336 121.269 119.800 0.222 0.000 2.135 88 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 88 Q C 2.198 178.248 176.000 0.083 0.000 0.981 88 Q CA 1.659 57.561 55.803 0.166 0.000 0.856 88 Q CB -0.162 28.623 28.738 0.080 0.000 0.902 88 Q HN 0.562 nan 8.270 nan 0.000 0.425 89 G N -0.605 108.236 108.800 0.067 0.000 2.598 89 G HA2 0.021 3.980 3.960 -0.002 0.000 0.215 89 G HA3 0.021 3.980 3.960 -0.002 0.000 0.215 89 G C 0.928 175.855 174.900 0.046 0.000 1.131 89 G CA 0.513 45.635 45.100 0.037 0.000 0.785 89 G HN 0.412 nan 8.290 nan 0.000 0.539 90 A N -0.620 122.243 122.820 0.073 0.000 2.500 90 A HA 0.551 4.870 4.320 -0.002 0.000 0.267 90 A C 1.707 179.326 177.584 0.059 0.000 1.290 90 A CA 0.916 52.984 52.037 0.052 0.000 0.928 90 A CB -0.232 18.790 19.000 0.036 0.000 1.066 90 A HN 1.369 nan 8.150 nan 0.000 0.516 91 G N -0.842 108.004 108.800 0.077 0.000 2.175 91 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 91 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 91 G C 0.332 175.317 174.900 0.142 0.000 0.982 91 G CA 0.296 45.448 45.100 0.087 0.000 0.641 91 G HN 0.655 nan 8.290 nan 0.000 0.527 92 M N 1.746 121.457 119.600 0.185 0.000 2.775 92 M HA 0.517 4.996 4.480 -0.002 0.000 0.313 92 M C 0.474 177.064 176.300 0.483 0.000 1.429 92 M CA -0.166 55.295 55.300 0.268 0.000 1.494 92 M CB 0.028 32.733 32.600 0.174 0.000 1.274 92 M HN 0.705 nan 8.290 nan 0.000 0.491 93 V N 1.151 121.346 119.914 0.469 0.000 3.182 93 V HA 1.127 5.246 4.120 -0.002 0.000 0.308 93 V C -0.430 175.694 176.094 0.050 0.000 1.240 93 V CA -0.185 62.295 62.300 0.301 0.000 1.063 93 V CB 1.555 33.443 31.823 0.109 0.000 1.076 93 V HN 0.726 nan 8.190 nan 0.000 0.446 94 G N 0.605 109.077 108.800 -0.545 0.000 2.441 94 G HA2 0.666 4.625 3.960 -0.002 0.000 0.294 94 G HA3 0.666 4.625 3.960 -0.002 0.000 0.294 94 G C -1.890 172.150 174.900 -1.434 0.000 1.393 94 G CA -0.526 44.090 45.100 -0.807 0.000 0.796 94 G HN 1.212 nan 8.290 nan 0.000 0.494 95 K N -1.417 118.477 120.400 -0.843 0.000 2.532 95 K HA 0.777 5.096 4.320 -0.002 0.000 0.265 95 K C -1.697 174.761 176.600 -0.237 0.000 0.948 95 K CA -1.058 54.899 56.287 -0.550 0.000 0.842 95 K CB 2.951 35.297 32.500 -0.257 0.000 1.392 95 K HN 0.952 nan 8.250 nan 0.000 0.436 96 V N 0.887 120.748 119.914 -0.088 0.000 2.638 96 V HA 0.493 4.612 4.120 -0.002 0.000 0.306 96 V C -1.443 174.612 176.094 -0.066 0.000 1.052 96 V CA -0.078 62.001 62.300 -0.369 0.000 0.885 96 V CB 2.076 33.578 31.823 -0.534 0.000 0.999 96 V HN 0.891 nan 8.190 nan 0.000 0.424 97 T N 6.230 120.719 114.554 -0.108 0.000 2.771 97 T HA 0.578 4.927 4.350 -0.002 0.000 0.281 97 T C -0.490 174.223 174.700 0.021 0.000 0.982 97 T CA -0.292 61.825 62.100 0.028 0.000 0.978 97 T CB 1.410 70.282 68.868 0.007 0.000 0.930 97 T HN 0.581 nan 8.240 nan 0.000 0.447 98 V N 6.179 126.157 119.914 0.106 0.000 2.394 98 V HA 0.483 4.601 4.120 -0.002 0.000 0.282 98 V C 0.196 176.331 176.094 0.069 0.000 1.031 98 V CA -0.832 61.513 62.300 0.074 0.000 0.881 98 V CB 0.851 32.742 31.823 0.112 0.000 0.982 98 V HN 0.922 nan 8.190 nan 0.000 0.451 99 N N 0.000 118.724 118.700 0.040 0.000 1.763 99 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 99 N CA 0.000 53.069 53.050 0.032 0.000 0.885 99 N CB 0.000 38.502 38.487 0.025 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667