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 3i20_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.606 174.600 0.011 0.000 0.000 1 S CA 0.000 58.207 58.200 0.011 0.000 0.000 1 S CB 0.000 63.209 63.200 0.015 0.000 0.000 2 R N 1.868 122.372 120.500 0.007 0.000 3.572 2 R HA 0.247 4.587 4.340 -0.000 0.000 0.186 2 R C -0.744 175.562 176.300 0.010 0.000 1.727 2 R CA 0.048 56.150 56.100 0.003 0.000 1.267 2 R CB -0.445 29.855 30.300 -0.000 0.000 1.318 2 R HN 0.260 nan 8.270 nan 0.000 0.718 3 V N 2.034 121.957 119.914 0.014 0.000 2.569 3 V HA 0.043 4.163 4.120 -0.000 0.000 0.301 3 V C 0.027 176.136 176.094 0.025 0.000 1.044 3 V CA -1.192 61.119 62.300 0.019 0.000 0.874 3 V CB 2.080 33.915 31.823 0.020 0.000 1.002 3 V HN 0.656 nan 8.190 nan 0.000 0.424 4 C N 5.270 124.585 119.300 0.025 0.000 2.648 4 C HA 0.091 4.551 4.460 -0.000 0.000 0.406 4 C C 1.904 176.916 174.990 0.036 0.000 1.406 4 C CA 0.077 59.116 59.018 0.035 0.000 1.610 4 C CB -0.361 27.399 27.740 0.033 0.000 2.451 4 C HN 1.017 nan 8.230 nan 0.000 0.608 5 Q N 3.458 123.288 119.800 0.050 0.000 2.226 5 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 5 Q C 1.980 177.995 176.000 0.025 0.000 0.975 5 Q CA 1.460 57.291 55.803 0.046 0.000 0.866 5 Q CB -0.014 28.765 28.738 0.070 0.000 0.915 5 Q HN 0.882 nan 8.270 nan 0.000 0.440 6 V N 0.072 119.997 119.914 0.019 0.000 2.795 6 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 6 V C 2.016 178.105 176.094 -0.008 0.000 1.069 6 V CA 1.812 64.106 62.300 -0.010 0.000 1.089 6 V CB 0.304 32.110 31.823 -0.029 0.000 0.756 6 V HN 0.495 nan 8.190 nan 0.000 0.471 7 T N -3.524 111.033 114.554 0.004 0.000 3.037 7 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 7 T C 1.738 176.441 174.700 0.004 0.000 1.073 7 T CA 1.046 63.147 62.100 0.002 0.000 1.091 7 T CB 0.453 69.325 68.868 0.007 0.000 0.935 7 T HN 1.494 nan 8.240 nan 0.000 0.488 8 G N 1.704 110.510 108.800 0.010 0.000 2.159 8 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 8 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 8 G C 0.005 174.911 174.900 0.012 0.000 0.977 8 G CA 0.094 45.201 45.100 0.011 0.000 0.652 8 G HN 0.664 nan 8.290 nan 0.000 0.531 9 K N 0.989 121.397 120.400 0.013 0.000 2.430 9 K HA 0.273 4.593 4.320 -0.000 0.000 0.280 9 K C 1.180 177.790 176.600 0.017 0.000 1.063 9 K CA 0.601 56.895 56.287 0.013 0.000 1.071 9 K CB 0.161 32.670 32.500 0.015 0.000 0.899 9 K HN 0.743 nan 8.250 nan 0.000 0.473 10 R N 3.081 123.592 120.500 0.017 0.000 2.960 10 R HA 0.578 4.918 4.340 -0.000 0.000 0.249 10 R C -2.759 173.560 176.300 0.031 0.000 1.192 10 R CA -2.227 53.886 56.100 0.021 0.000 1.035 10 R CB -0.022 30.290 30.300 0.019 0.000 1.234 10 R HN 0.214 nan 8.270 nan 0.000 0.493 11 P HA 0.144 nan 4.420 nan 0.000 0.284 11 P C -0.708 176.633 177.300 0.069 0.000 1.253 11 P CA -0.688 62.446 63.100 0.057 0.000 0.800 11 P CB 1.291 33.018 31.700 0.045 0.000 0.961 12 V N -0.337 119.644 119.914 0.113 0.000 3.096 12 V HA 0.873 4.993 4.120 -0.000 0.000 0.319 12 V C -0.178 176.033 176.094 0.196 0.000 1.103 12 V CA -0.735 61.635 62.300 0.116 0.000 1.016 12 V CB 1.515 33.376 31.823 0.062 0.000 1.090 12 V HN 0.628 nan 8.190 nan 0.000 0.449 13 T N -0.567 114.084 114.554 0.161 0.000 2.888 13 T HA 0.943 5.293 4.350 -0.000 0.000 0.284 13 T C 0.078 174.920 174.700 0.238 0.000 1.017 13 T CA -0.020 62.185 62.100 0.174 0.000 1.022 13 T CB 1.367 70.291 68.868 0.093 0.000 1.013 13 T HN 1.709 nan 8.240 nan 0.000 0.465 14 G N 1.307 110.270 108.800 0.272 0.000 2.619 14 G HA2 0.550 4.510 3.960 -0.000 0.000 0.305 14 G HA3 0.550 4.510 3.960 -0.000 0.000 0.305 14 G C -1.688 173.310 174.900 0.163 0.000 1.330 14 G CA -0.915 44.365 45.100 0.301 0.000 0.789 14 G HN 0.700 nan 8.290 nan 0.000 0.487 15 N N -0.463 118.328 118.700 0.152 0.000 2.525 15 N HA 0.385 5.125 4.740 -0.000 0.000 0.288 15 N C 0.223 175.769 175.510 0.060 0.000 1.242 15 N CA -0.766 52.330 53.050 0.076 0.000 0.905 15 N CB 1.818 40.344 38.487 0.066 0.000 1.258 15 N HN 0.390 nan 8.380 nan 0.000 0.551 16 N N 0.629 119.345 118.700 0.027 0.000 2.463 16 N HA 0.048 4.788 4.740 -0.000 0.000 0.183 16 N C -0.698 174.835 175.510 0.038 0.000 1.064 16 N CA 0.250 53.308 53.050 0.014 0.000 0.879 16 N CB 0.289 38.770 38.487 -0.010 0.000 1.148 16 N HN 0.345 nan 8.380 nan 0.000 0.451 17 R N 1.489 122.013 120.500 0.040 0.000 2.564 17 R HA -0.115 4.225 4.340 -0.000 0.000 0.298 17 R C 0.438 176.777 176.300 0.064 0.000 1.011 17 R CA 0.218 56.346 56.100 0.046 0.000 0.867 17 R CB -2.811 27.516 30.300 0.045 0.000 2.352 17 R HN 0.386 nan 8.270 nan 0.000 0.511 18 S N 0.759 116.501 115.700 0.070 0.000 2.695 18 S HA 0.056 4.526 4.470 -0.000 0.000 0.250 18 S C 1.263 175.980 174.600 0.196 0.000 1.355 18 S CA 0.213 58.484 58.200 0.118 0.000 0.965 18 S CB 0.374 63.617 63.200 0.072 0.000 0.987 18 S HN 0.625 nan 8.310 nan 0.000 0.576 19 H N 0.762 119.835 119.070 0.005 0.000 2.299 19 H HA 0.168 4.724 4.556 -0.000 0.000 0.302 19 H C 2.444 177.775 175.328 0.005 0.000 1.078 19 H CA 1.623 57.674 56.048 0.006 0.000 1.323 19 H CB -1.287 28.478 29.762 0.004 0.000 1.381 19 H HN 0.735 nan 8.280 nan 0.000 0.498 20 A N 0.466 123.374 122.820 0.147 0.000 2.204 20 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 20 A C 1.340 178.956 177.584 0.054 0.000 1.165 20 A CA 1.294 53.377 52.037 0.075 0.000 0.671 20 A CB -0.707 18.321 19.000 0.048 0.000 0.792 20 A HN 0.567 nan 8.150 nan 0.000 0.473 21 L N -2.242 119.016 121.223 0.058 0.000 4.140 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.406 21 L C -0.945 175.945 176.870 0.033 0.000 1.175 21 L CA -0.060 54.803 54.840 0.038 0.000 0.939 21 L CB -1.625 40.449 42.059 0.025 0.000 2.105 21 L HN 0.491 nan 8.230 nan 0.000 0.803 22 N N 1.588 120.310 118.700 0.036 0.000 2.401 22 N HA 0.449 5.189 4.740 -0.000 0.000 0.255 22 N C 0.496 176.021 175.510 0.024 0.000 1.110 22 N CA 0.658 53.724 53.050 0.026 0.000 0.949 22 N CB 1.271 39.771 38.487 0.021 0.000 1.110 22 N HN 0.333 nan 8.380 nan 0.000 0.490 23 A N 2.472 125.306 122.820 0.023 0.000 2.524 23 A HA 0.328 4.648 4.320 -0.000 0.000 0.250 23 A C 0.294 177.888 177.584 0.017 0.000 1.078 23 A CA -0.019 52.032 52.037 0.023 0.000 0.761 23 A CB -0.238 18.776 19.000 0.024 0.000 1.012 23 A HN 0.572 nan 8.150 nan 0.000 0.500 24 T N 1.859 116.421 114.554 0.013 0.000 2.890 24 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 24 T C -0.383 174.318 174.700 0.001 0.000 0.993 24 T CA -1.105 60.998 62.100 0.004 0.000 0.979 24 T CB 1.099 69.964 68.868 -0.005 0.000 0.967 24 T HN 0.511 nan 8.240 nan 0.000 0.441 25 K N 2.746 123.149 120.400 0.006 0.000 2.550 25 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 25 K C 0.690 177.282 176.600 -0.014 0.000 0.987 25 K CA 0.445 56.737 56.287 0.009 0.000 1.048 25 K CB 0.518 33.025 32.500 0.010 0.000 0.879 25 K HN 0.984 nan 8.250 nan 0.000 0.491 26 R N 1.316 121.804 120.500 -0.020 0.000 3.270 26 R HA 0.627 4.967 4.340 -0.000 0.000 0.252 26 R C -0.784 175.475 176.300 -0.069 0.000 1.331 26 R CA -0.899 55.153 56.100 -0.081 0.000 1.028 26 R CB 1.003 31.199 30.300 -0.174 0.000 1.450 26 R HN 0.403 nan 8.270 nan 0.000 0.471 27 R N -0.767 119.633 120.500 -0.166 0.000 2.626 27 R HA 0.476 4.816 4.340 -0.000 0.000 0.274 27 R C -1.554 174.588 176.300 -0.263 0.000 1.031 27 R CA -0.620 55.431 56.100 -0.082 0.000 0.898 27 R CB 1.811 32.098 30.300 -0.022 0.000 1.222 27 R HN 0.360 nan 8.270 nan 0.000 0.455 28 F N 3.783 123.734 119.950 0.000 0.000 2.450 28 F HA 0.566 5.093 4.527 0.000 0.000 0.332 28 F C 0.143 175.942 175.800 -0.003 0.000 1.093 28 F CA -0.873 57.127 58.000 0.000 0.000 1.003 28 F CB 1.319 40.319 39.000 0.001 0.000 1.151 28 F HN 0.221 nan 8.300 nan 0.000 0.474 29 L N 0.990 122.296 121.223 0.139 0.000 2.409 29 L HA 0.855 5.195 4.340 -0.000 0.000 0.262 29 L C -2.956 173.948 176.870 0.056 0.000 0.992 29 L CA -2.231 52.656 54.840 0.078 0.000 0.817 29 L CB 1.697 43.775 42.059 0.033 0.000 1.350 29 L HN 0.277 nan 8.230 nan 0.000 0.411 30 P HA 0.188 nan 4.420 nan 0.000 0.273 30 P C -1.072 176.222 177.300 -0.009 0.000 1.250 30 P CA -0.339 62.775 63.100 0.023 0.000 0.793 30 P CB 0.367 32.076 31.700 0.015 0.000 1.011 31 N N 0.928 119.623 118.700 -0.008 0.000 2.767 31 N HA 0.233 4.973 4.740 -0.000 0.000 0.238 31 N C -1.248 174.191 175.510 -0.118 0.000 1.083 31 N CA -0.131 52.886 53.050 -0.054 0.000 0.964 31 N CB -0.796 37.720 38.487 0.048 0.000 1.252 31 N HN 0.171 nan 8.380 nan 0.000 0.512 32 L N 2.141 123.217 121.223 -0.244 0.000 2.375 32 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 32 L C 1.220 177.830 176.870 -0.433 0.000 1.058 32 L CA -0.322 54.404 54.840 -0.189 0.000 0.803 32 L CB 1.235 43.237 42.059 -0.096 0.000 1.212 32 L HN 0.447 nan 8.230 nan 0.000 0.451 33 H N -0.733 118.362 119.070 0.042 0.000 3.726 33 H HA 0.090 4.646 4.556 -0.000 0.000 0.262 33 H C -0.080 175.268 175.328 0.033 0.000 1.181 33 H CA 0.581 56.649 56.048 0.034 0.000 1.143 33 H CB 0.666 30.447 29.762 0.032 0.000 1.627 33 H HN 0.694 nan 8.280 nan 0.000 0.750 34 S N 1.497 117.275 115.700 0.129 0.000 4.049 34 S HA -0.253 4.217 4.470 -0.000 0.000 0.368 34 S C -0.315 174.315 174.600 0.050 0.000 0.773 34 S CA 0.568 58.820 58.200 0.086 0.000 1.294 34 S CB -1.511 61.718 63.200 0.047 0.000 1.880 34 S HN 0.629 nan 8.310 nan 0.000 0.482 35 H N 3.506 122.482 119.070 -0.157 0.000 2.569 35 H HA 0.504 5.060 4.556 0.000 0.000 0.357 35 H C 0.209 175.226 175.328 -0.519 0.000 1.153 35 H CA -1.185 54.620 56.048 -0.405 0.000 1.193 35 H CB 1.342 30.704 29.762 -0.666 0.000 1.602 35 H HN 0.776 nan 8.280 nan 0.000 0.523 36 R N 4.105 124.033 120.500 -0.953 0.000 2.205 36 R HA 0.171 4.511 4.340 -0.000 0.000 0.342 36 R C -1.101 174.866 176.300 -0.555 0.000 1.058 36 R CA -0.463 55.260 56.100 -0.629 0.000 0.904 36 R CB -0.045 29.853 30.300 -0.670 0.000 1.089 36 R HN 0.245 nan 8.270 nan 0.000 0.471 37 F N 3.398 123.422 119.950 0.124 0.000 2.404 37 F HA 0.262 4.789 4.527 0.000 0.000 0.339 37 F C 0.397 176.518 175.800 0.535 0.000 1.105 37 F CA -0.555 57.630 58.000 0.309 0.000 1.087 37 F CB 0.776 39.925 39.000 0.249 0.000 1.143 37 F HN 0.400 nan 8.300 nan 0.000 0.491 38 W N 4.662 126.311 121.300 0.583 0.000 2.316 38 W HA 0.432 5.092 4.660 -0.000 0.000 0.321 38 W C 0.083 176.746 176.519 0.239 0.000 1.203 38 W CA -0.636 56.967 57.345 0.430 0.000 1.214 38 W CB 1.676 31.350 29.460 0.356 0.000 1.169 38 W HN 0.482 nan 8.180 nan 0.000 0.561 39 V N 1.295 120.768 119.914 -0.735 0.000 3.013 39 V HA 0.071 4.191 4.120 -0.000 0.000 0.238 39 V C 1.397 177.094 176.094 -0.662 0.000 1.161 39 V CA 1.608 63.590 62.300 -0.529 0.000 1.170 39 V CB -0.079 31.517 31.823 -0.380 0.000 0.917 39 V HN 0.905 nan 8.190 nan 0.000 0.478 40 E N 0.767 120.220 120.200 -1.245 0.000 5.229 40 E HA -0.456 3.894 4.350 -0.000 0.000 0.167 40 E C 1.570 178.012 176.600 -0.262 0.000 1.240 40 E CA 1.647 57.754 56.400 -0.489 0.000 2.124 40 E CB -1.860 27.864 29.700 0.041 0.000 1.848 40 E HN 0.694 nan 8.360 nan 0.000 0.388 41 S N -0.521 115.044 115.700 -0.226 0.000 2.507 41 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 41 S C 1.173 175.686 174.600 -0.146 0.000 0.988 41 S CA 1.645 59.765 58.200 -0.133 0.000 0.944 41 S CB -0.069 63.073 63.200 -0.096 0.000 0.762 41 S HN 0.464 nan 8.310 nan 0.000 0.526 42 E N -0.560 119.495 120.200 -0.242 0.000 2.702 42 E HA 0.237 4.587 4.350 -0.000 0.000 0.225 42 E C -0.712 175.720 176.600 -0.280 0.000 0.942 42 E CA -0.254 56.027 56.400 -0.199 0.000 1.210 42 E CB 0.611 30.229 29.700 -0.136 0.000 1.143 42 E HN 0.149 nan 8.360 nan 0.000 0.544 43 K N 1.584 121.718 120.400 -0.443 0.000 4.430 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.283 43 K C -0.676 175.649 176.600 -0.458 0.000 0.845 43 K CA 0.788 56.791 56.287 -0.473 0.000 0.819 43 K CB -0.828 31.617 32.500 -0.091 0.000 1.735 43 K HN 0.234 nan 8.250 nan 0.000 0.429 44 R N 0.471 120.472 120.500 -0.832 0.000 2.765 44 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 44 R C -1.439 174.685 176.300 -0.293 0.000 1.028 44 R CA -0.773 55.111 56.100 -0.361 0.000 0.860 44 R CB 0.696 30.904 30.300 -0.153 0.000 1.270 44 R HN 0.099 nan 8.270 nan 0.000 0.484 45 F N 3.265 123.291 119.950 0.127 0.000 2.309 45 F HA 0.248 4.775 4.527 -0.000 0.000 0.366 45 F C 0.462 176.340 175.800 0.129 0.000 1.104 45 F CA -1.011 57.099 58.000 0.183 0.000 1.179 45 F CB 1.656 40.773 39.000 0.196 0.000 1.437 45 F HN 0.204 nan 8.300 nan 0.000 0.528 46 V N 1.012 121.135 119.914 0.348 0.000 2.470 46 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 46 V C 0.297 176.591 176.094 0.334 0.000 1.040 46 V CA -0.254 62.239 62.300 0.322 0.000 1.008 46 V CB 1.036 33.084 31.823 0.376 0.000 0.990 46 V HN 0.699 nan 8.190 nan 0.000 0.477 47 T N 6.947 121.643 114.554 0.237 0.000 3.336 47 T HA 0.500 4.850 4.350 -0.000 0.000 0.384 47 T C -0.193 174.606 174.700 0.165 0.000 1.704 47 T CA -0.443 61.738 62.100 0.135 0.000 1.334 47 T CB -0.745 68.149 68.868 0.044 0.000 1.131 47 T HN 0.620 nan 8.240 nan 0.000 0.684 48 L N 2.526 123.917 121.223 0.279 0.000 2.464 48 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 48 L C 1.105 178.090 176.870 0.191 0.000 1.199 48 L CA -0.733 54.262 54.840 0.259 0.000 0.818 48 L CB 0.511 42.774 42.059 0.339 0.000 1.102 48 L HN 0.378 nan 8.230 nan 0.000 0.473 49 R N 1.447 122.036 120.500 0.148 0.000 2.230 49 R HA 0.479 4.819 4.340 -0.000 0.000 0.337 49 R C -1.433 174.944 176.300 0.128 0.000 1.063 49 R CA -0.295 55.873 56.100 0.114 0.000 0.935 49 R CB 0.512 30.856 30.300 0.073 0.000 1.121 49 R HN 0.415 nan 8.270 nan 0.000 0.486 50 V N 2.791 122.802 119.914 0.162 0.000 2.769 50 V HA 0.341 4.461 4.120 -0.000 0.000 0.312 50 V C -0.149 176.023 176.094 0.131 0.000 1.061 50 V CA -0.828 61.570 62.300 0.164 0.000 0.931 50 V CB 2.147 34.128 31.823 0.262 0.000 1.010 50 V HN 0.850 nan 8.190 nan 0.000 0.433 51 S N 3.130 118.887 115.700 0.096 0.000 2.499 51 S HA 0.734 5.204 4.470 -0.000 0.000 0.279 51 S C 0.182 174.844 174.600 0.104 0.000 1.219 51 S CA -0.130 58.119 58.200 0.081 0.000 1.062 51 S CB 1.305 64.533 63.200 0.046 0.000 0.978 51 S HN 1.476 nan 8.310 nan 0.000 0.489 52 A N 3.140 126.043 122.820 0.138 0.000 2.586 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.231 52 A C 1.349 178.972 177.584 0.065 0.000 1.055 52 A CA 0.626 52.725 52.037 0.103 0.000 0.756 52 A CB -0.236 18.830 19.000 0.109 0.000 0.988 52 A HN 1.312 nan 8.150 nan 0.000 0.509 53 K N 0.115 120.541 120.400 0.045 0.000 4.601 53 K HA -0.197 4.123 4.320 -0.000 0.000 0.451 53 K C 1.464 178.078 176.600 0.023 0.000 0.357 53 K CA 2.549 58.853 56.287 0.028 0.000 1.955 53 K CB -1.969 30.546 32.500 0.026 0.000 0.600 53 K HN 1.388 nan 8.250 nan 0.000 0.544 54 G N 1.817 110.638 108.800 0.036 0.000 2.491 54 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 54 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 54 G C 1.765 176.682 174.900 0.028 0.000 1.180 54 G CA 1.719 46.837 45.100 0.030 0.000 0.774 54 G HN 0.392 nan 8.290 nan 0.000 0.562 55 M N -0.045 119.597 119.600 0.070 0.000 2.073 55 M HA -0.099 4.381 4.480 -0.000 0.000 0.258 55 M C 2.846 179.159 176.300 0.020 0.000 1.070 55 M CA 1.486 56.835 55.300 0.082 0.000 1.103 55 M CB -0.431 32.223 32.600 0.089 0.000 1.321 55 M HN 0.188 nan 8.290 nan 0.000 0.405 56 R N -0.461 120.049 120.500 0.016 0.000 2.139 56 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 56 R C 2.033 178.325 176.300 -0.013 0.000 1.145 56 R CA 1.343 57.444 56.100 0.002 0.000 0.976 56 R CB -0.735 29.567 30.300 0.005 0.000 0.866 56 R HN 0.306 nan 8.270 nan 0.000 0.449 57 V N 0.975 120.877 119.914 -0.021 0.000 2.323 57 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 57 V C 2.162 178.215 176.094 -0.067 0.000 1.041 57 V CA 1.451 63.728 62.300 -0.038 0.000 1.025 57 V CB -0.319 31.482 31.823 -0.037 0.000 0.656 57 V HN 0.119 nan 8.190 nan 0.000 0.451 58 I N 0.688 121.194 120.570 -0.105 0.000 2.194 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 58 I C 2.042 178.095 176.117 -0.106 0.000 1.093 58 I CA 1.708 62.904 61.300 -0.173 0.000 1.355 58 I CB -0.649 37.138 38.000 -0.356 0.000 1.046 58 I HN 0.309 nan 8.210 nan 0.000 0.413 59 D N -0.027 120.338 120.400 -0.059 0.000 2.265 59 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 59 D C 2.127 178.415 176.300 -0.020 0.000 0.977 59 D CA 0.979 54.967 54.000 -0.021 0.000 0.871 59 D CB -0.059 40.741 40.800 0.000 0.000 0.925 59 D HN 0.383 nan 8.370 nan 0.000 0.485 60 K N 0.508 120.890 120.400 -0.030 0.000 2.214 60 K HA 0.051 4.371 4.320 -0.000 0.000 0.210 60 K C 1.736 178.316 176.600 -0.033 0.000 1.036 60 K CA 0.112 56.385 56.287 -0.025 0.000 0.958 60 K CB 0.230 32.717 32.500 -0.021 0.000 0.973 60 K HN -0.164 nan 8.250 nan 0.000 0.466 61 K N 0.184 120.557 120.400 -0.045 0.000 2.147 61 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 61 K C 0.248 176.812 176.600 -0.060 0.000 1.049 61 K CA 0.917 57.173 56.287 -0.051 0.000 0.936 61 K CB -0.169 32.295 32.500 -0.060 0.000 0.722 61 K HN 0.536 nan 8.250 nan 0.000 0.446 62 G N 0.605 109.360 108.800 -0.074 0.000 3.039 62 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 62 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 62 G C 0.361 175.190 174.900 -0.119 0.000 1.066 62 G CA -0.457 44.597 45.100 -0.077 0.000 0.774 62 G HN 0.110 nan 8.290 nan 0.000 0.591 63 I N 0.771 121.254 120.570 -0.144 0.000 2.264 63 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 63 I C 2.294 178.301 176.117 -0.182 0.000 1.111 63 I CA 1.430 62.603 61.300 -0.213 0.000 1.382 63 I CB -0.265 37.615 38.000 -0.200 0.000 1.060 63 I HN 0.516 nan 8.210 nan 0.000 0.418 64 D N 0.892 121.216 120.400 -0.126 0.000 2.182 64 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 64 D C 2.268 178.500 176.300 -0.114 0.000 0.986 64 D CA 1.824 55.758 54.000 -0.110 0.000 0.847 64 D CB -0.122 40.635 40.800 -0.072 0.000 0.942 64 D HN 0.394 nan 8.370 nan 0.000 0.467 65 T N -0.107 114.384 114.554 -0.106 0.000 2.851 65 T HA -0.030 4.320 4.350 -0.000 0.000 0.262 65 T C 2.312 176.940 174.700 -0.120 0.000 1.043 65 T CA 0.397 62.441 62.100 -0.093 0.000 1.140 65 T CB -0.288 68.536 68.868 -0.073 0.000 0.872 65 T HN -0.035 nan 8.240 nan 0.000 0.446 66 V N 1.873 121.695 119.914 -0.153 0.000 2.407 66 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 66 V C 2.405 178.364 176.094 -0.224 0.000 1.055 66 V CA 1.289 63.487 62.300 -0.171 0.000 1.049 66 V CB -0.734 30.969 31.823 -0.201 0.000 0.662 66 V HN 0.447 nan 8.190 nan 0.000 0.455 67 L N -0.124 120.919 121.223 -0.300 0.000 2.465 67 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 67 L C 2.586 179.282 176.870 -0.289 0.000 1.145 67 L CA 0.873 55.419 54.840 -0.489 0.000 0.834 67 L CB -0.692 40.981 42.059 -0.643 0.000 0.944 67 L HN 0.368 nan 8.230 nan 0.000 0.451 68 A N 0.290 123.015 122.820 -0.159 0.000 1.873 68 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 68 A C 1.255 178.805 177.584 -0.056 0.000 1.186 68 A CA 0.641 52.632 52.037 -0.077 0.000 0.616 68 A CB -0.238 18.726 19.000 -0.060 0.000 0.823 68 A HN 0.399 nan 8.150 nan 0.000 0.442 69 E N -0.964 119.193 120.200 -0.072 0.000 2.569 69 E HA 0.332 4.682 4.350 -0.000 0.000 0.258 69 E C 0.723 177.294 176.600 -0.049 0.000 1.390 69 E CA 0.122 56.492 56.400 -0.049 0.000 1.049 69 E CB 0.168 29.835 29.700 -0.053 0.000 1.009 69 E HN 0.291 nan 8.360 nan 0.000 0.580 70 L N -1.898 119.314 121.223 -0.017 0.000 3.461 70 L HA -0.467 3.873 4.340 -0.000 0.000 0.094 70 L C 2.208 179.124 176.870 0.076 0.000 4.424 70 L CA 2.147 57.002 54.840 0.024 0.000 0.523 70 L CB -1.428 40.630 42.059 -0.003 0.000 3.542 70 L HN 0.583 nan 8.230 nan 0.000 0.792 71 R N 0.704 121.264 120.500 0.100 0.000 2.096 71 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 71 R C 2.059 178.398 176.300 0.065 0.000 1.139 71 R CA 2.297 58.477 56.100 0.134 0.000 0.952 71 R CB -0.375 30.016 30.300 0.151 0.000 0.854 71 R HN 0.605 nan 8.270 nan 0.000 0.436 72 A N -0.006 122.835 122.820 0.035 0.000 2.208 72 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 72 A C 1.966 179.560 177.584 0.017 0.000 1.161 72 A CA 0.980 53.028 52.037 0.019 0.000 0.782 72 A CB -0.349 18.654 19.000 0.006 0.000 0.816 72 A HN 0.475 nan 8.150 nan 0.000 0.477 73 R N -1.924 118.589 120.500 0.021 0.000 2.254 73 R HA 0.324 4.664 4.340 -0.000 0.000 0.193 73 R C 1.257 177.572 176.300 0.025 0.000 0.929 73 R CA 1.368 57.479 56.100 0.018 0.000 1.038 73 R CB 0.074 30.382 30.300 0.014 0.000 1.009 73 R HN 0.533 nan 8.270 nan 0.000 0.512 74 G N 0.360 109.182 108.800 0.037 0.000 2.428 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.199 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.199 74 G C -0.436 174.494 174.900 0.051 0.000 1.005 74 G CA -0.138 44.984 45.100 0.037 0.000 0.671 74 G HN 0.362 nan 8.290 nan 0.000 0.485 75 E N 1.505 121.744 120.200 0.065 0.000 2.438 75 E HA 0.229 4.579 4.350 -0.000 0.000 0.261 75 E C 1.462 178.131 176.600 0.115 0.000 1.103 75 E CA 0.705 57.154 56.400 0.083 0.000 0.959 75 E CB 0.539 30.291 29.700 0.087 0.000 0.958 75 E HN 0.659 nan 8.360 nan 0.000 0.447 76 K N 2.389 122.847 120.400 0.097 0.000 1.979 76 K HA -0.164 4.156 4.320 -0.000 0.000 0.213 76 K C 0.739 177.381 176.600 0.069 0.000 1.036 76 K CA 0.812 57.132 56.287 0.054 0.000 0.954 76 K CB -0.736 31.784 32.500 0.032 0.000 0.743 76 K HN 0.645 nan 8.250 nan 0.000 0.443 77 Y N 0.000 120.317 120.300 0.028 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.123 58.100 0.038 0.000 0.000 77 Y CB 0.000 38.483 38.460 0.038 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000