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 3nzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNAVNLFGQK DRGNHVSGVD RGKVIMYGLS TCVWCKKTKK LLTDLGVDFD DATA SEQUENCE YVYVDRLEGK EEEEAVEEVR RFNPSVSFPT TIINDEKAIV GFKEKEIRES DATA SEQUENCE LGF 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 0.327 1 S C 0.000 174.547 174.600 -0.088 0.000 1.055 1 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 2 N N 0.255 118.908 118.700 -0.078 0.000 2.610 2 N HA 0.697 5.440 4.740 0.005 0.000 0.264 2 N C -1.207 174.255 175.510 -0.080 0.000 1.348 2 N CA -0.883 52.111 53.050 -0.095 0.000 0.819 2 N CB 1.834 40.297 38.487 -0.040 0.000 1.521 2 N HN 1.200 nan 8.380 nan 0.000 0.497 3 A N 0.279 123.042 122.820 -0.094 0.000 2.413 3 A HA 0.704 5.027 4.320 0.005 0.000 0.307 3 A C -0.279 177.282 177.584 -0.039 0.000 1.087 3 A CA -0.653 51.344 52.037 -0.067 0.000 0.750 3 A CB 1.382 20.332 19.000 -0.082 0.000 1.296 3 A HN 0.806 nan 8.150 nan 0.000 0.423 4 V N 0.274 120.172 119.914 -0.026 0.000 2.881 4 V HA 0.718 4.841 4.120 0.005 0.000 0.316 4 V C 0.028 176.102 176.094 -0.033 0.000 1.070 4 V CA -0.878 61.417 62.300 -0.008 0.000 0.976 4 V CB 1.510 33.333 31.823 0.000 0.000 1.038 4 V HN 1.115 nan 8.190 nan 0.000 0.446 5 N N 2.200 120.885 118.700 -0.025 0.000 2.322 5 N HA 0.136 4.879 4.740 0.005 0.000 0.270 5 N C 0.724 176.111 175.510 -0.205 0.000 1.286 5 N CA -0.032 52.959 53.050 -0.098 0.000 0.948 5 N CB 0.126 38.590 38.487 -0.038 0.000 1.164 5 N HN 0.810 nan 8.380 nan 0.000 0.551 6 L N -1.386 119.566 121.223 -0.451 0.000 2.191 6 L HA 0.136 4.478 4.340 0.005 0.000 0.212 6 L C 0.849 177.421 176.870 -0.498 0.000 1.103 6 L CA 1.553 56.056 54.840 -0.561 0.000 0.769 6 L CB -0.718 40.865 42.059 -0.793 0.000 0.908 6 L HN 0.527 nan 8.230 nan 0.000 0.438 7 F N 0.320 120.277 119.950 0.012 0.000 2.732 7 F HA 0.469 4.998 4.527 0.004 0.000 0.303 7 F C 1.940 177.747 175.800 0.012 0.000 1.110 7 F CA -0.033 57.973 58.000 0.011 0.000 1.355 7 F CB -0.738 38.268 39.000 0.010 0.000 1.081 7 F HN 0.158 nan 8.300 nan 0.000 0.565 8 G N 0.131 108.973 108.800 0.069 0.000 2.179 8 G HA2 -0.278 3.685 3.960 0.005 0.000 0.260 8 G HA3 -0.278 3.685 3.960 0.005 0.000 0.260 8 G C 0.200 175.144 174.900 0.073 0.000 0.977 8 G CA -0.272 44.863 45.100 0.058 0.000 0.641 8 G HN 0.418 nan 8.290 nan 0.000 0.533 9 Q N 0.205 120.065 119.800 0.101 0.000 2.256 9 Q HA 0.466 4.809 4.340 0.005 0.000 0.254 9 Q C 0.355 176.418 176.000 0.104 0.000 0.916 9 Q CA -0.512 55.355 55.803 0.106 0.000 0.932 9 Q CB 1.419 30.234 28.738 0.128 0.000 1.207 9 Q HN 0.325 nan 8.270 nan 0.000 0.426 10 K N 2.360 122.834 120.400 0.124 0.000 2.453 10 K HA -0.088 4.234 4.320 0.005 0.000 0.280 10 K C -0.196 176.529 176.600 0.209 0.000 1.045 10 K CA 0.345 56.718 56.287 0.143 0.000 1.059 10 K CB 0.428 33.039 32.500 0.186 0.000 0.901 10 K HN 0.661 nan 8.250 nan 0.000 0.475 11 D N 3.985 124.446 120.400 0.100 0.000 2.479 11 D HA 0.073 4.716 4.640 0.005 0.000 0.216 11 D C -0.287 175.957 176.300 -0.094 0.000 1.110 11 D CA 0.024 54.086 54.000 0.103 0.000 0.841 11 D CB 0.467 41.314 40.800 0.078 0.000 1.040 11 D HN 0.382 nan 8.370 nan 0.000 0.505 12 R N -0.998 119.353 120.500 -0.247 0.000 2.629 12 R HA 0.684 5.026 4.340 0.005 0.000 0.266 12 R C -0.826 175.072 176.300 -0.670 0.000 1.051 12 R CA -0.853 54.938 56.100 -0.516 0.000 0.895 12 R CB 2.357 32.467 30.300 -0.317 0.000 1.246 12 R HN 0.065 nan 8.270 nan 0.000 0.459 13 G N 0.839 108.906 108.800 -1.223 0.000 2.612 13 G HA2 0.551 4.513 3.960 0.005 0.000 0.298 13 G HA3 0.551 4.513 3.960 0.005 0.000 0.298 13 G C -1.461 173.094 174.900 -0.576 0.000 1.336 13 G CA -0.585 44.023 45.100 -0.820 0.000 0.953 13 G HN 0.407 nan 8.290 nan 0.000 0.482 14 N N 0.186 118.757 118.700 -0.214 0.000 2.519 14 N HA 0.295 5.037 4.740 0.005 0.000 0.286 14 N C -1.223 174.280 175.510 -0.012 0.000 1.079 14 N CA -0.593 52.365 53.050 -0.152 0.000 0.878 14 N CB 1.211 39.616 38.487 -0.137 0.000 1.375 14 N HN 0.538 nan 8.380 nan 0.000 0.514 15 H N 0.994 119.837 119.070 -0.378 0.000 2.640 15 H HA 0.371 4.929 4.556 0.004 0.000 0.297 15 H C -0.084 175.155 175.328 -0.148 0.000 1.073 15 H CA -0.527 55.354 56.048 -0.278 0.000 1.305 15 H CB 1.364 30.869 29.762 -0.429 0.000 1.404 15 H HN 0.193 nan 8.280 nan 0.000 0.459 16 V N 2.304 122.218 119.914 -0.001 0.000 2.872 16 V HA 0.066 4.188 4.120 0.005 0.000 0.367 16 V C 0.518 176.615 176.094 0.006 0.000 1.343 16 V CA -0.165 62.140 62.300 0.008 0.000 1.219 16 V CB 0.483 32.300 31.823 -0.010 0.000 1.308 16 V HN 0.633 nan 8.190 nan 0.000 0.610 17 S N 0.311 116.019 115.700 0.014 0.000 2.846 17 S HA 0.528 5.001 4.470 0.005 0.000 0.249 17 S C 0.954 175.577 174.600 0.038 0.000 1.028 17 S CA 0.295 58.502 58.200 0.011 0.000 1.043 17 S CB 1.478 64.666 63.200 -0.019 0.000 0.990 17 S HN 0.712 nan 8.310 nan 0.000 0.564 18 G N 0.985 109.827 108.800 0.070 0.000 3.247 18 G HA2 0.568 4.531 3.960 0.005 0.000 0.163 18 G HA3 0.568 4.531 3.960 0.005 0.000 0.163 18 G C -0.769 174.183 174.900 0.087 0.000 1.206 18 G CA -0.404 44.751 45.100 0.091 0.000 0.918 18 G HN 0.162 nan 8.290 nan 0.000 0.625 19 V N 1.780 121.760 119.914 0.111 0.000 2.432 19 V HA 0.230 4.353 4.120 0.005 0.000 0.271 19 V C -0.396 175.750 176.094 0.086 0.000 1.046 19 V CA -0.490 61.865 62.300 0.091 0.000 0.945 19 V CB 1.168 33.053 31.823 0.104 0.000 0.992 19 V HN 0.609 nan 8.190 nan 0.000 0.471 20 D N 5.135 125.569 120.400 0.056 0.000 2.358 20 D HA 0.113 4.755 4.640 0.005 0.000 0.258 20 D C 0.750 177.074 176.300 0.039 0.000 1.223 20 D CA -0.072 53.957 54.000 0.049 0.000 0.886 20 D CB 0.592 41.410 40.800 0.030 0.000 1.120 20 D HN 0.318 nan 8.370 nan 0.000 0.482 21 R N 2.950 123.483 120.500 0.054 0.000 2.613 21 R HA 0.382 4.725 4.340 0.005 0.000 0.361 21 R C 1.065 177.387 176.300 0.036 0.000 1.072 21 R CA -0.009 56.114 56.100 0.037 0.000 1.089 21 R CB 0.058 30.392 30.300 0.057 0.000 1.343 21 R HN 0.705 nan 8.270 nan 0.000 0.571 22 G N 1.849 110.671 108.800 0.036 0.000 2.584 22 G HA2 -0.323 3.640 3.960 0.005 0.000 0.229 22 G HA3 -0.323 3.640 3.960 0.005 0.000 0.229 22 G C -0.781 174.142 174.900 0.040 0.000 1.320 22 G CA -0.353 44.766 45.100 0.031 0.000 0.891 22 G HN 0.219 nan 8.290 nan 0.000 0.573 23 K N -0.106 120.313 120.400 0.032 0.000 2.349 23 K HA 0.570 4.893 4.320 0.005 0.000 0.288 23 K C -0.285 176.334 176.600 0.032 0.000 1.058 23 K CA -0.024 56.281 56.287 0.030 0.000 0.953 23 K CB 0.783 33.297 32.500 0.024 0.000 0.997 23 K HN 0.950 nan 8.250 nan 0.000 0.477 24 V N 6.850 126.795 119.914 0.052 0.000 2.569 24 V HA 0.482 4.605 4.120 0.005 0.000 0.301 24 V C -0.801 175.336 176.094 0.071 0.000 1.044 24 V CA -0.845 61.492 62.300 0.061 0.000 0.874 24 V CB 1.444 33.330 31.823 0.106 0.000 1.002 24 V HN 0.802 nan 8.190 nan 0.000 0.424 25 I N 5.362 125.940 120.570 0.014 0.000 2.534 25 I HA 0.564 4.736 4.170 0.005 0.000 0.288 25 I C -0.681 175.399 176.117 -0.063 0.000 1.077 25 I CA -0.545 60.722 61.300 -0.054 0.000 1.051 25 I CB 1.664 39.571 38.000 -0.155 0.000 1.234 25 I HN 0.740 nan 8.210 nan 0.000 0.425 26 M N 7.822 127.409 119.600 -0.022 0.000 2.088 26 M HA 0.406 4.889 4.480 0.005 0.000 0.346 26 M C -1.787 174.488 176.300 -0.041 0.000 1.111 26 M CA -0.484 54.841 55.300 0.041 0.000 1.017 26 M CB 0.677 33.348 32.600 0.119 0.000 1.568 26 M HN 0.541 nan 8.290 nan 0.000 0.445 27 Y N 3.540 123.959 120.300 0.199 0.000 2.336 27 Y HA 0.617 5.170 4.550 0.005 0.000 0.335 27 Y C 0.793 176.965 175.900 0.454 0.000 1.046 27 Y CA 0.107 58.387 58.100 0.300 0.000 1.198 27 Y CB 1.214 39.872 38.460 0.331 0.000 1.182 27 Y HN 0.796 nan 8.280 nan 0.000 0.502 28 G N 2.599 111.705 108.800 0.511 0.000 2.921 28 G HA2 0.749 4.711 3.960 0.005 0.000 0.291 28 G HA3 0.749 4.711 3.960 0.005 0.000 0.291 28 G C -1.790 173.208 174.900 0.164 0.000 1.370 28 G CA -1.038 44.329 45.100 0.445 0.000 0.847 28 G HN 0.457 nan 8.290 nan 0.000 0.532 29 L N 0.499 121.775 121.223 0.088 0.000 2.354 29 L HA 0.338 4.681 4.340 0.005 0.000 0.269 29 L C 1.792 178.560 176.870 -0.171 0.000 1.005 29 L CA -0.663 54.130 54.840 -0.077 0.000 0.819 29 L CB 2.309 44.263 42.059 -0.174 0.000 1.311 29 L HN 0.745 nan 8.230 nan 0.000 0.423 30 S N -0.898 114.560 115.700 -0.403 0.000 2.419 30 S HA -0.108 4.365 4.470 0.005 0.000 0.233 30 S C 0.923 175.288 174.600 -0.392 0.000 1.016 30 S CA 1.051 58.801 58.200 -0.750 0.000 0.974 30 S CB -0.587 62.261 63.200 -0.587 0.000 0.786 30 S HN 0.788 nan 8.310 nan 0.000 0.492 31 T N -0.847 113.577 114.554 -0.217 0.000 3.262 31 T HA 0.583 4.936 4.350 0.005 0.000 0.374 31 T C -0.607 174.049 174.700 -0.072 0.000 1.504 31 T CA -0.690 61.334 62.100 -0.127 0.000 1.158 31 T CB -0.273 68.542 68.868 -0.089 0.000 1.157 31 T HN 0.478 nan 8.240 nan 0.000 0.644 32 C N 3.514 122.780 119.300 -0.057 0.000 3.044 32 C HA 0.384 4.847 4.460 0.005 0.000 0.382 32 C C 1.297 176.282 174.990 -0.009 0.000 1.071 32 C CA -0.526 58.507 59.018 0.024 0.000 1.296 32 C CB -0.095 27.704 27.740 0.099 0.000 1.730 32 C HN 0.671 nan 8.230 nan 0.000 0.513 33 V N 4.184 124.049 119.914 -0.081 0.000 2.332 33 V HA -0.189 3.933 4.120 0.005 0.000 0.248 33 V C 1.864 177.778 176.094 -0.300 0.000 1.055 33 V CA 2.786 64.927 62.300 -0.265 0.000 1.038 33 V CB -0.384 31.181 31.823 -0.430 0.000 0.651 33 V HN 0.965 nan 8.190 nan 0.000 0.450 34 W N -1.500 119.774 121.300 -0.044 0.000 2.467 34 W HA -0.059 4.603 4.660 0.004 0.000 0.275 34 W C 2.575 179.089 176.519 -0.007 0.000 1.239 34 W CA 0.758 58.071 57.345 -0.054 0.000 1.266 34 W CB -0.831 28.652 29.460 0.037 0.000 1.112 34 W HN 0.213 nan 8.180 nan 0.000 0.576 35 C N 0.160 119.605 119.300 0.240 0.000 2.429 35 C HA -0.139 4.324 4.460 0.005 0.000 0.277 35 C C 2.604 177.651 174.990 0.096 0.000 1.262 35 C CA 0.640 59.781 59.018 0.204 0.000 1.733 35 C CB -0.908 26.973 27.740 0.235 0.000 2.010 35 C HN 0.173 nan 8.230 nan 0.000 0.483 36 K N 1.402 121.807 120.400 0.008 0.000 2.097 36 K HA -0.056 4.267 4.320 0.005 0.000 0.205 36 K C 1.978 178.505 176.600 -0.122 0.000 1.050 36 K CA 1.096 57.348 56.287 -0.059 0.000 0.938 36 K CB -0.433 32.006 32.500 -0.101 0.000 0.718 36 K HN 0.544 nan 8.250 nan 0.000 0.442 37 K N 0.156 120.430 120.400 -0.210 0.000 2.097 37 K HA -0.044 4.279 4.320 0.005 0.000 0.205 37 K C 2.062 178.542 176.600 -0.199 0.000 1.050 37 K CA 1.317 57.379 56.287 -0.376 0.000 0.938 37 K CB -0.125 31.890 32.500 -0.808 0.000 0.718 37 K HN 0.130 nan 8.250 nan 0.000 0.442 38 T N 1.498 116.080 114.554 0.047 0.000 2.746 38 T HA -0.155 4.197 4.350 0.005 0.000 0.267 38 T C 1.858 176.550 174.700 -0.013 0.000 1.039 38 T CA 1.361 63.598 62.100 0.229 0.000 1.142 38 T CB -0.054 68.972 68.868 0.263 0.000 0.866 38 T HN 0.287 nan 8.240 nan 0.000 0.444 39 K N 1.169 121.523 120.400 -0.077 0.000 2.032 39 K HA -0.149 4.174 4.320 0.005 0.000 0.209 39 K C 2.234 178.737 176.600 -0.161 0.000 1.048 39 K CA 1.411 57.590 56.287 -0.179 0.000 0.927 39 K CB -0.050 32.349 32.500 -0.170 0.000 0.712 39 K HN 0.205 nan 8.250 nan 0.000 0.441 40 K N 0.398 120.741 120.400 -0.096 0.000 2.057 40 K HA -0.165 4.157 4.320 0.005 0.000 0.207 40 K C 2.114 178.677 176.600 -0.062 0.000 1.049 40 K CA 1.292 57.540 56.287 -0.065 0.000 0.931 40 K CB -0.202 32.253 32.500 -0.076 0.000 0.714 40 K HN 0.112 nan 8.250 nan 0.000 0.440 41 L N 1.424 122.626 121.223 -0.034 0.000 2.017 41 L HA -0.160 4.183 4.340 0.005 0.000 0.208 41 L C 1.848 178.622 176.870 -0.160 0.000 1.073 41 L CA 1.590 56.414 54.840 -0.026 0.000 0.745 41 L CB -0.379 41.760 42.059 0.134 0.000 0.894 41 L HN 0.123 nan 8.230 nan 0.000 0.432 42 L N -1.108 119.924 121.223 -0.318 0.000 2.079 42 L HA -0.222 4.121 4.340 0.005 0.000 0.210 42 L C 2.356 179.044 176.870 -0.304 0.000 1.081 42 L CA 1.754 56.266 54.840 -0.547 0.000 0.752 42 L CB -1.167 40.082 42.059 -1.350 0.000 0.896 42 L HN 0.308 nan 8.230 nan 0.000 0.433 43 T N -1.023 113.447 114.554 -0.140 0.000 2.708 43 T HA -0.169 4.184 4.350 0.005 0.000 0.266 43 T C 1.414 176.149 174.700 0.058 0.000 1.037 43 T CA 1.514 63.695 62.100 0.136 0.000 1.146 43 T CB -0.222 68.740 68.868 0.157 0.000 0.865 43 T HN 0.292 nan 8.240 nan 0.000 0.435 44 D N 0.909 121.296 120.400 -0.021 0.000 2.269 44 D HA 0.059 4.702 4.640 0.005 0.000 0.208 44 D C 1.870 178.116 176.300 -0.091 0.000 0.963 44 D CA 0.444 54.421 54.000 -0.038 0.000 0.864 44 D CB -0.212 40.556 40.800 -0.053 0.000 0.936 44 D HN 0.339 nan 8.370 nan 0.000 0.505 45 L N -0.664 120.463 121.223 -0.159 0.000 2.395 45 L HA 0.117 4.460 4.340 0.005 0.000 0.218 45 L C 1.631 178.483 176.870 -0.028 0.000 1.130 45 L CA 0.586 55.245 54.840 -0.303 0.000 0.826 45 L CB -0.177 41.564 42.059 -0.530 0.000 0.941 45 L HN 0.123 nan 8.230 nan 0.000 0.451 46 G N 0.607 109.448 108.800 0.069 0.000 2.143 46 G HA2 -0.261 3.702 3.960 0.005 0.000 0.249 46 G HA3 -0.261 3.702 3.960 0.005 0.000 0.249 46 G C 0.371 175.396 174.900 0.209 0.000 0.981 46 G CA 0.261 45.453 45.100 0.152 0.000 0.665 46 G HN 0.268 nan 8.290 nan 0.000 0.528 47 V N -1.968 118.086 119.914 0.232 0.000 2.834 47 V HA 0.684 4.806 4.120 0.005 0.000 0.301 47 V C 0.260 176.548 176.094 0.324 0.000 1.066 47 V CA -1.233 61.220 62.300 0.256 0.000 1.052 47 V CB 1.418 33.387 31.823 0.244 0.000 1.021 47 V HN 0.087 nan 8.190 nan 0.000 0.480 48 D N 3.960 124.508 120.400 0.247 0.000 2.389 48 D HA 0.535 5.178 4.640 0.005 0.000 0.247 48 D C -0.388 176.107 176.300 0.324 0.000 1.128 48 D CA 0.778 54.912 54.000 0.224 0.000 0.884 48 D CB 0.720 41.595 40.800 0.126 0.000 1.194 48 D HN 0.757 nan 8.370 nan 0.000 0.441 49 F N -1.123 118.864 119.950 0.062 0.000 2.719 49 F HA 0.450 4.979 4.527 0.004 0.000 0.309 49 F C -1.403 174.398 175.800 0.003 0.000 1.138 49 F CA -1.176 56.831 58.000 0.012 0.000 0.943 49 F CB 1.307 40.299 39.000 -0.014 0.000 1.304 49 F HN -0.074 nan 8.300 nan 0.000 0.445 50 D N 0.942 121.343 120.400 0.002 0.000 2.299 50 D HA 0.480 5.123 4.640 0.005 0.000 0.243 50 D C -1.326 174.996 176.300 0.037 0.000 0.982 50 D CA -0.072 53.837 54.000 -0.151 0.000 0.924 50 D CB 2.034 42.740 40.800 -0.156 0.000 1.238 50 D HN 0.707 nan 8.370 nan 0.000 0.484 51 Y N -2.205 117.958 120.300 -0.228 0.000 2.562 51 Y HA 0.740 5.293 4.550 0.005 0.000 0.345 51 Y C -1.530 174.160 175.900 -0.351 0.000 1.045 51 Y CA -1.147 56.811 58.100 -0.236 0.000 1.028 51 Y CB 1.141 39.508 38.460 -0.156 0.000 1.297 51 Y HN 0.083 nan 8.280 nan 0.000 0.463 52 V N 2.897 122.648 119.914 -0.272 0.000 2.686 52 V HA 0.289 4.411 4.120 0.005 0.000 0.306 52 V C -1.510 174.563 176.094 -0.035 0.000 1.065 52 V CA -0.923 61.236 62.300 -0.234 0.000 0.894 52 V CB 1.675 33.403 31.823 -0.159 0.000 1.004 52 V HN 0.694 nan 8.190 nan 0.000 0.424 53 Y N 3.569 123.929 120.300 0.099 0.000 2.594 53 Y HA 0.339 4.891 4.550 0.004 0.000 0.342 53 Y C 1.125 177.047 175.900 0.037 0.000 1.010 53 Y CA -0.797 57.351 58.100 0.080 0.000 1.270 53 Y CB 1.193 39.703 38.460 0.083 0.000 1.125 53 Y HN 0.399 nan 8.280 nan 0.000 0.513 54 V N 2.004 122.011 119.914 0.156 0.000 2.490 54 V HA -0.260 3.863 4.120 0.005 0.000 0.250 54 V C 1.843 177.957 176.094 0.033 0.000 1.061 54 V CA 2.228 64.582 62.300 0.090 0.000 1.064 54 V CB -0.207 31.631 31.823 0.025 0.000 0.670 54 V HN 0.767 nan 8.190 nan 0.000 0.461 55 D N 0.153 120.544 120.400 -0.015 0.000 2.371 55 D HA -0.172 4.471 4.640 0.005 0.000 0.221 55 D C 1.837 178.166 176.300 0.049 0.000 0.986 55 D CA 0.639 54.634 54.000 -0.009 0.000 0.899 55 D CB -0.238 40.528 40.800 -0.056 0.000 0.902 55 D HN 0.393 nan 8.370 nan 0.000 0.530 56 R N -0.173 120.387 120.500 0.100 0.000 2.334 56 R HA 0.313 4.656 4.340 0.005 0.000 0.216 56 R C 0.518 176.893 176.300 0.125 0.000 0.905 56 R CA -0.198 55.980 56.100 0.129 0.000 1.064 56 R CB 0.620 31.019 30.300 0.166 0.000 1.046 56 R HN 0.168 nan 8.270 nan 0.000 0.508 57 L N 0.541 121.828 121.223 0.106 0.000 2.416 57 L HA 0.331 4.674 4.340 0.005 0.000 0.262 57 L C -0.146 176.779 176.870 0.091 0.000 1.093 57 L CA -0.513 54.379 54.840 0.088 0.000 0.801 57 L CB 1.150 43.261 42.059 0.087 0.000 1.191 57 L HN -0.079 nan 8.230 nan 0.000 0.459 58 E N -0.733 119.511 120.200 0.073 0.000 2.369 58 E HA 0.581 4.934 4.350 0.005 0.000 0.270 58 E C 0.151 176.783 176.600 0.053 0.000 0.909 58 E CA 0.103 56.549 56.400 0.076 0.000 0.775 58 E CB 1.845 31.588 29.700 0.072 0.000 1.270 58 E HN 0.722 nan 8.360 nan 0.000 0.445 59 G N 1.568 110.399 108.800 0.053 0.000 2.614 59 G HA2 -0.444 3.519 3.960 0.005 0.000 0.303 59 G HA3 -0.444 3.519 3.960 0.005 0.000 0.303 59 G C 0.727 175.649 174.900 0.038 0.000 1.270 59 G CA 0.894 46.018 45.100 0.040 0.000 0.988 59 G HN 0.555 nan 8.290 nan 0.000 0.551 60 K N 0.661 121.079 120.400 0.030 0.000 2.148 60 K HA 0.025 4.348 4.320 0.005 0.000 0.204 60 K C 2.512 179.135 176.600 0.037 0.000 1.050 60 K CA 1.632 57.938 56.287 0.030 0.000 0.942 60 K CB -0.145 32.369 32.500 0.023 0.000 0.724 60 K HN 0.619 nan 8.250 nan 0.000 0.446 61 E N 0.747 120.970 120.200 0.038 0.000 2.077 61 E HA -0.212 4.141 4.350 0.005 0.000 0.193 61 E C 2.084 178.724 176.600 0.067 0.000 0.989 61 E CA 0.860 57.290 56.400 0.049 0.000 0.800 61 E CB 0.051 29.775 29.700 0.040 0.000 0.746 61 E HN 0.257 nan 8.360 nan 0.000 0.452 62 E N 1.319 121.558 120.200 0.065 0.000 2.110 62 E HA -0.246 4.106 4.350 0.005 0.000 0.193 62 E C 1.923 178.565 176.600 0.069 0.000 0.988 62 E CA 1.106 57.551 56.400 0.075 0.000 0.804 62 E CB 0.056 29.798 29.700 0.069 0.000 0.745 62 E HN 0.288 nan 8.360 nan 0.000 0.458 63 E N 0.360 120.593 120.200 0.055 0.000 2.051 63 E HA -0.205 4.148 4.350 0.005 0.000 0.192 63 E C 1.941 178.566 176.600 0.042 0.000 0.991 63 E CA 1.404 57.831 56.400 0.045 0.000 0.799 63 E CB 0.022 29.744 29.700 0.036 0.000 0.748 63 E HN 0.304 nan 8.360 nan 0.000 0.449 64 E N 0.041 120.268 120.200 0.046 0.000 2.110 64 E HA -0.178 4.174 4.350 0.005 0.000 0.193 64 E C 1.968 178.595 176.600 0.045 0.000 0.988 64 E CA 0.884 57.311 56.400 0.045 0.000 0.804 64 E CB -0.105 29.627 29.700 0.053 0.000 0.745 64 E HN 0.359 nan 8.360 nan 0.000 0.458 65 A N 0.787 123.649 122.820 0.070 0.000 1.873 65 A HA -0.134 4.189 4.320 0.005 0.000 0.215 65 A C 2.486 180.041 177.584 -0.049 0.000 1.186 65 A CA 1.094 53.165 52.037 0.057 0.000 0.616 65 A CB -0.627 18.492 19.000 0.198 0.000 0.823 65 A HN 0.119 nan 8.150 nan 0.000 0.442 66 V N 0.215 120.149 119.914 0.033 0.000 2.343 66 V HA -0.279 3.844 4.120 0.005 0.000 0.247 66 V C 2.391 178.477 176.094 -0.013 0.000 1.051 66 V CA 2.335 64.659 62.300 0.041 0.000 1.036 66 V CB -0.901 30.972 31.823 0.082 0.000 0.654 66 V HN 0.646 nan 8.190 nan 0.000 0.451 67 E N -0.178 120.017 120.200 -0.009 0.000 2.110 67 E HA -0.282 4.071 4.350 0.005 0.000 0.193 67 E C 2.207 178.784 176.600 -0.037 0.000 0.988 67 E CA 1.425 57.815 56.400 -0.018 0.000 0.804 67 E CB -0.106 29.593 29.700 -0.003 0.000 0.745 67 E HN 0.632 nan 8.360 nan 0.000 0.458 68 E N 0.670 120.833 120.200 -0.062 0.000 2.051 68 E HA -0.158 4.195 4.350 0.005 0.000 0.192 68 E C 1.980 178.536 176.600 -0.072 0.000 0.991 68 E CA 1.072 57.441 56.400 -0.052 0.000 0.799 68 E CB -0.118 29.525 29.700 -0.095 0.000 0.748 68 E HN 0.029 nan 8.360 nan 0.000 0.449 69 V N 0.967 120.728 119.914 -0.256 0.000 2.287 69 V HA -0.269 3.854 4.120 0.005 0.000 0.248 69 V C 2.649 178.707 176.094 -0.061 0.000 1.053 69 V CA 2.275 64.460 62.300 -0.193 0.000 1.027 69 V CB -0.638 31.047 31.823 -0.231 0.000 0.646 69 V HN 0.315 nan 8.190 nan 0.000 0.447 70 R N 0.137 120.601 120.500 -0.060 0.000 2.096 70 R HA -0.205 4.138 4.340 0.005 0.000 0.235 70 R C 2.517 178.785 176.300 -0.054 0.000 1.127 70 R CA 1.796 57.867 56.100 -0.048 0.000 0.968 70 R CB -0.326 29.952 30.300 -0.037 0.000 0.861 70 R HN 0.482 nan 8.270 nan 0.000 0.440 71 R N -0.560 119.899 120.500 -0.069 0.000 2.103 71 R HA -0.173 4.169 4.340 0.005 0.000 0.242 71 R C 1.285 177.423 176.300 -0.270 0.000 1.142 71 R CA 1.916 57.905 56.100 -0.185 0.000 0.960 71 R CB -0.210 29.939 30.300 -0.251 0.000 0.858 71 R HN 0.259 nan 8.270 nan 0.000 0.439 72 F N -0.833 119.084 119.950 -0.054 0.000 2.714 72 F HA 0.214 4.744 4.527 0.005 0.000 0.294 72 F C 0.228 175.997 175.800 -0.052 0.000 1.120 72 F CA -0.079 57.897 58.000 -0.040 0.000 1.398 72 F CB 0.438 39.424 39.000 -0.023 0.000 1.120 72 F HN 0.045 nan 8.300 nan 0.000 0.589 73 N N -0.358 118.384 118.700 0.070 0.000 2.827 73 N HA 0.216 4.959 4.740 0.005 0.000 0.240 73 N C -2.552 172.931 175.510 -0.046 0.000 1.352 73 N CA -1.718 51.330 53.050 -0.003 0.000 0.760 73 N CB 1.055 39.516 38.487 -0.044 0.000 1.426 73 N HN -0.271 nan 8.380 nan 0.000 0.561 74 P HA -0.040 nan 4.420 nan 0.000 0.221 74 P C 0.821 178.095 177.300 -0.043 0.000 1.145 74 P CA 0.971 64.046 63.100 -0.041 0.000 0.795 74 P CB 0.377 32.056 31.700 -0.035 0.000 0.775 75 S N -1.091 114.577 115.700 -0.053 0.000 2.447 75 S HA -0.044 4.429 4.470 0.005 0.000 0.233 75 S C 0.685 175.241 174.600 -0.073 0.000 1.006 75 S CA 0.550 58.718 58.200 -0.054 0.000 0.957 75 S CB -0.885 62.282 63.200 -0.055 0.000 0.773 75 S HN -0.060 nan 8.310 nan 0.000 0.507 76 V N 2.218 122.058 119.914 -0.125 0.000 5.957 76 V HA -0.191 3.932 4.120 0.005 0.000 0.225 76 V C 0.284 176.191 176.094 -0.312 0.000 0.661 76 V CA 0.515 62.699 62.300 -0.194 0.000 0.571 76 V CB -2.588 29.216 31.823 -0.031 0.000 0.361 76 V HN 0.644 nan 8.190 nan 0.000 0.495 77 S N 1.101 116.479 115.700 -0.536 0.000 2.671 77 S HA 0.984 5.456 4.470 0.005 0.000 0.299 77 S C -1.145 172.944 174.600 -0.852 0.000 1.116 77 S CA -0.883 57.034 58.200 -0.471 0.000 0.912 77 S CB 2.886 65.996 63.200 -0.150 0.000 1.130 77 S HN 0.375 nan 8.310 nan 0.000 0.501 78 F N 0.845 120.853 119.950 0.097 0.000 2.569 78 F HA 0.619 5.149 4.527 0.004 0.000 0.312 78 F C -2.457 173.429 175.800 0.143 0.000 1.109 78 F CA -1.812 56.269 58.000 0.135 0.000 0.919 78 F CB 2.076 41.168 39.000 0.153 0.000 1.211 78 F HN 0.419 nan 8.300 nan 0.000 0.446 79 P HA 0.297 nan 4.420 nan 0.000 0.277 79 P C -0.892 176.497 177.300 0.149 0.000 1.240 79 P CA -0.352 62.930 63.100 0.303 0.000 0.798 79 P CB 1.359 33.218 31.700 0.266 0.000 0.979 80 T N 1.294 115.947 114.554 0.165 0.000 2.815 80 T HA 0.374 4.727 4.350 0.005 0.000 0.289 80 T C -0.394 174.404 174.700 0.164 0.000 1.000 80 T CA -0.214 61.942 62.100 0.093 0.000 0.958 80 T CB 0.625 69.504 68.868 0.018 0.000 0.944 80 T HN 0.242 nan 8.240 nan 0.000 0.442 81 T N 4.406 119.004 114.554 0.073 0.000 2.770 81 T HA 0.566 4.919 4.350 0.005 0.000 0.283 81 T C -0.005 174.676 174.700 -0.031 0.000 0.988 81 T CA -0.459 61.665 62.100 0.039 0.000 0.957 81 T CB 0.365 69.240 68.868 0.011 0.000 0.930 81 T HN 0.426 nan 8.240 nan 0.000 0.443 82 I N 4.223 124.754 120.570 -0.065 0.000 2.362 82 I HA 0.474 4.646 4.170 0.005 0.000 0.289 82 I C -0.407 175.627 176.117 -0.139 0.000 0.994 82 I CA -0.715 60.450 61.300 -0.225 0.000 1.158 82 I CB 1.400 39.134 38.000 -0.443 0.000 1.315 82 I HN 0.460 nan 8.210 nan 0.000 0.451 83 I N 6.717 127.214 120.570 -0.122 0.000 2.382 83 I HA 0.297 4.470 4.170 0.005 0.000 0.286 83 I C -0.078 176.017 176.117 -0.037 0.000 1.002 83 I CA -0.508 60.762 61.300 -0.051 0.000 1.135 83 I CB 1.048 39.034 38.000 -0.024 0.000 1.288 83 I HN 0.635 nan 8.210 nan 0.000 0.448 84 N N 4.237 122.928 118.700 -0.014 0.000 2.725 84 N HA -0.245 4.497 4.740 0.005 0.000 0.249 84 N C 0.281 175.806 175.510 0.025 0.000 1.103 84 N CA 1.331 54.387 53.050 0.010 0.000 0.707 84 N CB -1.049 37.448 38.487 0.016 0.000 1.043 84 N HN 0.895 nan 8.380 nan 0.000 0.553 85 D N -1.336 119.065 120.400 0.002 0.000 2.983 85 D HA -0.205 4.438 4.640 0.005 0.000 0.225 85 D C 0.703 177.113 176.300 0.184 0.000 1.174 85 D CA 2.000 56.049 54.000 0.082 0.000 0.831 85 D CB -0.388 40.494 40.800 0.138 0.000 1.104 85 D HN 0.708 nan 8.370 nan 0.000 0.421 86 E N -1.367 118.890 120.200 0.095 0.000 2.717 86 E HA 0.071 4.424 4.350 0.005 0.000 0.204 86 E C 0.539 177.221 176.600 0.136 0.000 0.911 86 E CA -0.129 56.362 56.400 0.152 0.000 1.370 86 E CB 0.341 30.090 29.700 0.083 0.000 1.315 86 E HN 0.068 nan 8.360 nan 0.000 0.643 87 K N 1.691 122.112 120.400 0.035 0.000 2.307 87 K HA 0.515 4.837 4.320 0.005 0.000 0.263 87 K C -1.266 175.314 176.600 -0.034 0.000 0.973 87 K CA -0.356 55.946 56.287 0.025 0.000 0.846 87 K CB 1.642 34.147 32.500 0.008 0.000 1.100 87 K HN 0.043 nan 8.250 nan 0.000 0.438 88 A N 5.664 128.494 122.820 0.016 0.000 2.304 88 A HA 0.676 4.999 4.320 0.005 0.000 0.323 88 A C -0.756 176.826 177.584 -0.004 0.000 1.195 88 A CA -0.761 51.266 52.037 -0.017 0.000 0.826 88 A CB 0.185 19.242 19.000 0.094 0.000 1.184 88 A HN 0.769 nan 8.150 nan 0.000 0.496 89 I N 3.022 123.579 120.570 -0.022 0.000 2.389 89 I HA 0.318 4.490 4.170 0.005 0.000 0.288 89 I C -0.754 175.353 176.117 -0.018 0.000 0.999 89 I CA -0.792 60.492 61.300 -0.026 0.000 1.129 89 I CB 1.969 39.943 38.000 -0.044 0.000 1.288 89 I HN 0.285 nan 8.210 nan 0.000 0.444 90 V N 5.815 125.713 119.914 -0.027 0.000 2.370 90 V HA 0.817 4.940 4.120 0.005 0.000 0.279 90 V C 0.635 176.707 176.094 -0.037 0.000 1.029 90 V CA -0.085 62.197 62.300 -0.030 0.000 0.870 90 V CB 0.735 32.532 31.823 -0.043 0.000 0.984 90 V HN 1.087 nan 8.190 nan 0.000 0.451 91 G N 4.225 113.023 108.800 -0.004 0.000 2.756 91 G HA2 -0.171 3.792 3.960 0.005 0.000 0.678 91 G HA3 -0.171 3.792 3.960 0.005 0.000 0.678 91 G C -0.745 174.188 174.900 0.056 0.000 1.349 91 G CA -0.489 44.609 45.100 -0.003 0.000 0.847 91 G HN 0.994 nan 8.290 nan 0.000 0.548 92 F N 1.746 121.649 119.950 -0.077 0.000 2.464 92 F HA 0.588 5.118 4.527 0.004 0.000 0.353 92 F C 0.815 176.568 175.800 -0.080 0.000 1.191 92 F CA -0.303 57.692 58.000 -0.008 0.000 1.147 92 F CB 0.200 39.313 39.000 0.188 0.000 1.294 92 F HN 0.296 nan 8.300 nan 0.000 0.583 93 K N 6.021 126.116 120.400 -0.509 0.000 2.484 93 K HA 0.080 4.402 4.320 0.005 0.000 0.226 93 K C 0.802 177.067 176.600 -0.557 0.000 1.031 93 K CA -0.269 55.751 56.287 -0.446 0.000 1.026 93 K CB 1.285 33.645 32.500 -0.233 0.000 1.412 93 K HN 0.713 nan 8.250 nan 0.000 0.492 94 E N 2.992 122.749 120.200 -0.739 0.000 2.031 94 E HA -0.237 4.116 4.350 0.005 0.000 0.193 94 E C 1.699 178.133 176.600 -0.277 0.000 0.994 94 E CA 1.532 57.562 56.400 -0.616 0.000 0.800 94 E CB 0.298 29.740 29.700 -0.431 0.000 0.752 94 E HN 0.379 nan 8.360 nan 0.000 0.447 95 K N 0.569 120.854 120.400 -0.191 0.000 2.057 95 K HA -0.240 4.083 4.320 0.005 0.000 0.207 95 K C 2.208 178.752 176.600 -0.092 0.000 1.049 95 K CA 1.756 57.979 56.287 -0.107 0.000 0.931 95 K CB -0.106 32.349 32.500 -0.075 0.000 0.714 95 K HN 0.139 nan 8.250 nan 0.000 0.440 96 E N 0.480 120.611 120.200 -0.116 0.000 2.077 96 E HA -0.187 4.166 4.350 0.005 0.000 0.193 96 E C 1.993 178.547 176.600 -0.075 0.000 0.989 96 E CA 1.242 57.591 56.400 -0.085 0.000 0.800 96 E CB -0.045 29.599 29.700 -0.093 0.000 0.746 96 E HN 0.365 nan 8.360 nan 0.000 0.452 97 I N 1.004 121.503 120.570 -0.118 0.000 2.142 97 I HA -0.297 3.875 4.170 0.005 0.000 0.240 97 I C 2.667 178.764 176.117 -0.034 0.000 1.078 97 I CA 1.618 62.863 61.300 -0.092 0.000 1.343 97 I CB -0.311 37.603 38.000 -0.143 0.000 1.046 97 I HN 0.130 nan 8.210 nan 0.000 0.405 98 R N 1.352 121.823 120.500 -0.049 0.000 2.096 98 R HA -0.146 4.197 4.340 0.005 0.000 0.235 98 R C 1.771 178.166 176.300 0.158 0.000 1.127 98 R CA 1.542 57.661 56.100 0.032 0.000 0.968 98 R CB -0.990 29.269 30.300 -0.068 0.000 0.861 98 R HN 0.374 nan 8.270 nan 0.000 0.440 99 E N 0.732 120.975 120.200 0.071 0.000 2.072 99 E HA -0.078 4.275 4.350 0.005 0.000 0.191 99 E C 1.982 178.615 176.600 0.055 0.000 0.985 99 E CA 1.438 57.878 56.400 0.067 0.000 0.801 99 E CB -0.031 29.683 29.700 0.024 0.000 0.750 99 E HN 0.401 nan 8.360 nan 0.000 0.452 100 S N 0.941 116.662 115.700 0.035 0.000 2.419 100 S HA -0.064 4.409 4.470 0.005 0.000 0.233 100 S C 1.788 176.412 174.600 0.040 0.000 1.016 100 S CA 0.702 58.916 58.200 0.023 0.000 0.974 100 S CB -0.027 63.176 63.200 0.005 0.000 0.786 100 S HN 0.191 nan 8.310 nan 0.000 0.492 101 L N 0.558 121.839 121.223 0.097 0.000 2.591 101 L HA 0.219 4.562 4.340 0.005 0.000 0.228 101 L C 1.468 178.347 176.870 0.015 0.000 1.133 101 L CA 0.313 55.231 54.840 0.129 0.000 0.880 101 L CB -0.233 41.985 42.059 0.265 0.000 1.033 101 L HN 0.484 nan 8.230 nan 0.000 0.450 102 G N -0.782 108.005 108.800 -0.022 0.000 2.131 102 G HA2 -0.255 3.707 3.960 0.005 0.000 0.201 102 G HA3 -0.255 3.707 3.960 0.005 0.000 0.201 102 G C -0.016 174.666 174.900 -0.363 0.000 1.000 102 G CA -0.487 44.492 45.100 -0.202 0.000 0.680 102 G HN 0.157 nan 8.290 nan 0.000 0.514 103 F N 0.000 119.943 119.950 -0.012 0.000 2.286 103 F HA 0.000 4.528 4.527 0.002 0.000 0.279 103 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 103 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 103 F HN 0.000 nan 8.300 nan 0.000 0.574