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 1x9r_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEDYDVGGDM EWKRPSDPKF YITWATGKTF RVGDELEFDF AAGMHDVAVV DATA SEQUENCE TKDAFDNcKK ENPISHMTTP PVKIMLNTTG PQYYICTVGD HcRVGQKLSI DATA SEQUENCE NVVGA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.273 176.300 -0.046 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1 E N 1.580 121.756 120.200 -0.039 0.000 2.256 1 E HA 0.519 4.866 4.350 -0.005 0.000 0.267 1 E C -1.545 174.922 176.600 -0.220 0.000 0.892 1 E CA -1.035 55.246 56.400 -0.199 0.000 0.775 1 E CB 2.393 31.894 29.700 -0.330 0.000 1.207 1 E HN 0.427 nan 8.360 nan 0.000 0.420 2 D N 1.774 121.984 120.400 -0.317 0.000 2.381 2 D HA 0.266 4.903 4.640 -0.005 0.000 0.235 2 D C -1.134 174.999 176.300 -0.279 0.000 1.068 2 D CA -0.176 53.719 54.000 -0.175 0.000 0.832 2 D CB 0.772 41.519 40.800 -0.088 0.000 1.101 2 D HN 0.294 nan 8.370 nan 0.000 0.515 3 Y N 0.723 121.086 120.300 0.105 0.000 2.377 3 Y HA 0.231 4.778 4.550 -0.005 0.000 0.339 3 Y C 0.426 176.396 175.900 0.116 0.000 1.011 3 Y CA -0.882 57.336 58.100 0.197 0.000 1.093 3 Y CB 1.512 40.214 38.460 0.402 0.000 1.201 3 Y HN 0.107 nan 8.280 nan 0.000 0.455 4 D N 3.148 123.722 120.400 0.290 0.000 2.428 4 D HA 0.183 4.820 4.640 -0.005 0.000 0.221 4 D C -0.450 175.776 176.300 -0.122 0.000 1.123 4 D CA -0.161 53.877 54.000 0.063 0.000 0.869 4 D CB 1.469 42.319 40.800 0.084 0.000 1.032 4 D HN 0.212 nan 8.370 nan 0.000 0.506 5 V N 1.994 121.564 119.914 -0.574 0.000 2.557 5 V HA 0.219 4.336 4.120 -0.005 0.000 0.301 5 V C 1.730 177.324 176.094 -0.833 0.000 1.026 5 V CA 1.170 62.694 62.300 -1.293 0.000 1.137 5 V CB 0.546 31.500 31.823 -1.448 0.000 0.917 5 V HN 0.957 nan 8.190 nan 0.000 0.484 6 G N 3.123 111.118 108.800 -1.341 0.000 2.234 6 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.260 6 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.260 6 G C 1.123 176.011 174.900 -0.019 0.000 0.987 6 G CA 0.455 45.405 45.100 -0.251 0.000 0.625 6 G HN 2.329 nan 8.290 nan 0.000 0.532 7 G N 0.067 108.874 108.800 0.011 0.000 2.512 7 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.254 7 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.254 7 G C 0.375 175.362 174.900 0.145 0.000 1.199 7 G CA 0.841 46.068 45.100 0.213 0.000 0.941 7 G HN 0.781 nan 8.290 nan 0.000 0.569 8 D N 0.309 120.793 120.400 0.140 0.000 2.347 8 D HA 0.076 4.713 4.640 -0.005 0.000 0.215 8 D C 2.570 178.921 176.300 0.085 0.000 0.976 8 D CA 0.610 54.667 54.000 0.095 0.000 0.884 8 D CB -0.059 40.786 40.800 0.076 0.000 0.915 8 D HN 0.284 nan 8.370 nan 0.000 0.526 9 M N 0.400 120.068 119.600 0.114 0.000 2.374 9 M HA -0.049 4.428 4.480 -0.005 0.000 0.264 9 M C 0.450 176.796 176.300 0.076 0.000 1.067 9 M CA 0.882 56.200 55.300 0.031 0.000 1.103 9 M CB -0.437 32.111 32.600 -0.087 0.000 1.402 9 M HN 0.091 nan 8.290 nan 0.000 0.444 10 E N -1.472 118.811 120.200 0.137 0.000 3.964 10 E HA -0.299 4.048 4.350 -0.005 0.000 0.215 10 E C -0.336 176.464 176.600 0.333 0.000 1.473 10 E CA 0.819 57.323 56.400 0.173 0.000 2.344 10 E CB -1.233 28.563 29.700 0.160 0.000 2.114 10 E HN 0.628 nan 8.360 nan 0.000 0.475 11 W N 3.439 124.793 121.300 0.090 0.000 2.316 11 W HA 0.309 4.965 4.660 -0.006 0.000 0.339 11 W C -0.100 176.313 176.519 -0.178 0.000 1.002 11 W CA -0.332 57.042 57.345 0.048 0.000 1.465 11 W CB 0.031 29.595 29.460 0.173 0.000 1.300 11 W HN 0.406 nan 8.180 nan 0.000 0.378 12 K N 3.692 123.925 120.400 -0.279 0.000 2.439 12 K HA 0.507 4.824 4.320 -0.005 0.000 0.260 12 K C -0.828 175.475 176.600 -0.494 0.000 1.032 12 K CA -1.208 54.730 56.287 -0.582 0.000 0.882 12 K CB 1.528 33.908 32.500 -0.200 0.000 1.420 12 K HN 0.304 nan 8.250 nan 0.000 0.455 13 R N 2.189 122.476 120.500 -0.355 0.000 2.345 13 R HA 0.141 4.478 4.340 -0.005 0.000 0.331 13 R C -1.965 174.192 176.300 -0.238 0.000 1.067 13 R CA -1.258 54.634 56.100 -0.347 0.000 0.962 13 R CB 0.262 30.265 30.300 -0.495 0.000 0.987 13 R HN 0.453 nan 8.270 nan 0.000 0.451 14 P HA 0.048 nan 4.420 nan 0.000 0.275 14 P C -0.381 176.834 177.300 -0.141 0.000 1.227 14 P CA -0.162 62.815 63.100 -0.206 0.000 0.781 14 P CB 1.754 33.397 31.700 -0.094 0.000 0.906 15 S N 0.182 115.788 115.700 -0.157 0.000 2.414 15 S HA -0.034 4.433 4.470 -0.005 0.000 0.227 15 S C 0.733 175.306 174.600 -0.045 0.000 1.022 15 S CA 0.866 59.010 58.200 -0.094 0.000 0.958 15 S CB -0.250 62.892 63.200 -0.096 0.000 0.797 15 S HN 0.605 nan 8.310 nan 0.000 0.493 16 D N 0.631 121.015 120.400 -0.028 0.000 2.256 16 D HA 0.284 4.921 4.640 -0.005 0.000 0.240 16 D C -2.217 174.124 176.300 0.068 0.000 1.062 16 D CA -2.316 51.704 54.000 0.033 0.000 0.832 16 D CB 1.796 42.640 40.800 0.072 0.000 1.135 16 D HN -0.087 nan 8.370 nan 0.000 0.484 17 P HA -0.110 nan 4.420 nan 0.000 0.222 17 P C 0.424 177.805 177.300 0.135 0.000 1.147 17 P CA 1.143 64.296 63.100 0.088 0.000 0.790 17 P CB 0.241 31.977 31.700 0.061 0.000 0.780 18 K N -2.473 118.006 120.400 0.132 0.000 2.374 18 K HA 0.103 4.420 4.320 -0.005 0.000 0.196 18 K C 1.391 178.078 176.600 0.145 0.000 1.023 18 K CA -0.056 56.317 56.287 0.142 0.000 1.103 18 K CB -1.408 31.154 32.500 0.104 0.000 0.848 18 K HN -0.078 nan 8.250 nan 0.000 0.528 19 F N 1.404 121.347 119.950 -0.012 0.000 2.045 19 F HA -0.312 4.212 4.527 -0.005 0.000 0.297 19 F C 1.277 177.022 175.800 -0.092 0.000 1.114 19 F CA 1.851 59.775 58.000 -0.127 0.000 1.207 19 F CB -0.341 38.453 39.000 -0.343 0.000 0.964 19 F HN 0.046 nan 8.300 nan 0.000 0.486 20 Y N 0.047 120.440 120.300 0.155 0.000 2.421 20 Y HA -0.098 4.449 4.550 -0.005 0.000 0.292 20 Y C 2.371 178.391 175.900 0.200 0.000 1.136 20 Y CA 1.144 59.346 58.100 0.170 0.000 1.255 20 Y CB -0.684 38.005 38.460 0.381 0.000 0.991 20 Y HN 0.139 nan 8.280 nan 0.000 0.552 21 I N -1.023 119.708 120.570 0.267 0.000 2.252 21 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 21 I C 2.144 178.326 176.117 0.107 0.000 1.102 21 I CA 1.583 63.008 61.300 0.208 0.000 1.385 21 I CB -0.619 37.485 38.000 0.173 0.000 1.064 21 I HN 0.132 nan 8.210 nan 0.000 0.414 22 T N -0.285 114.284 114.554 0.024 0.000 2.708 22 T HA -0.259 4.088 4.350 -0.005 0.000 0.266 22 T C 1.416 176.064 174.700 -0.086 0.000 1.037 22 T CA 1.500 63.571 62.100 -0.049 0.000 1.146 22 T CB -0.462 68.352 68.868 -0.089 0.000 0.865 22 T HN 0.556 nan 8.240 nan 0.000 0.435 23 W N 1.815 122.928 121.300 -0.312 0.000 2.421 23 W HA 0.069 4.726 4.660 -0.005 0.000 0.270 23 W C 2.246 178.738 176.519 -0.045 0.000 1.233 23 W CA 0.670 57.868 57.345 -0.244 0.000 1.226 23 W CB -0.222 29.041 29.460 -0.329 0.000 1.121 23 W HN 0.238 nan 8.180 nan 0.000 0.579 24 A N -0.350 122.432 122.820 -0.063 0.000 1.956 24 A HA 0.040 4.357 4.320 -0.005 0.000 0.212 24 A C 1.310 178.761 177.584 -0.222 0.000 1.188 24 A CA 0.935 52.883 52.037 -0.148 0.000 0.675 24 A CB -1.559 17.566 19.000 0.208 0.000 0.845 24 A HN 0.208 nan 8.150 nan 0.000 0.455 25 T N -1.418 113.055 114.554 -0.134 0.000 2.750 25 T HA 0.362 4.709 4.350 -0.005 0.000 0.277 25 T C 1.099 175.685 174.700 -0.190 0.000 0.996 25 T CA 0.669 62.697 62.100 -0.121 0.000 1.195 25 T CB 0.067 68.890 68.868 -0.075 0.000 0.963 25 T HN 1.843 nan 8.240 nan 0.000 0.516 26 G N 2.694 111.385 108.800 -0.182 0.000 2.176 26 G HA2 -0.186 3.772 3.960 -0.005 0.000 0.232 26 G HA3 -0.186 3.772 3.960 -0.005 0.000 0.232 26 G C -0.084 174.647 174.900 -0.281 0.000 0.986 26 G CA -0.117 44.867 45.100 -0.194 0.000 0.643 26 G HN 0.870 nan 8.290 nan 0.000 0.522 27 K N 0.871 121.026 120.400 -0.409 0.000 2.292 27 K HA 0.558 4.875 4.320 -0.005 0.000 0.257 27 K C -0.798 175.376 176.600 -0.710 0.000 0.940 27 K CA -0.485 55.393 56.287 -0.683 0.000 0.811 27 K CB 1.755 33.551 32.500 -1.172 0.000 1.120 27 K HN 0.062 nan 8.250 nan 0.000 0.428 28 T N 3.664 117.879 114.554 -0.565 0.000 2.853 28 T HA 0.323 4.670 4.350 -0.005 0.000 0.317 28 T C -0.404 174.052 174.700 -0.406 0.000 1.059 28 T CA -0.499 61.388 62.100 -0.355 0.000 0.954 28 T CB -0.296 68.473 68.868 -0.165 0.000 0.994 28 T HN 0.211 nan 8.240 nan 0.000 0.479 29 F N 3.141 123.006 119.950 -0.142 0.000 2.438 29 F HA 0.467 4.992 4.527 -0.004 0.000 0.356 29 F C 1.280 177.070 175.800 -0.017 0.000 1.099 29 F CA -0.759 57.179 58.000 -0.102 0.000 1.185 29 F CB 0.725 39.628 39.000 -0.163 0.000 1.115 29 F HN 0.218 nan 8.300 nan 0.000 0.526 30 R N 1.253 121.857 120.500 0.174 0.000 2.902 30 R HA 0.645 4.982 4.340 -0.005 0.000 0.258 30 R C -1.108 175.261 176.300 0.114 0.000 1.071 30 R CA -1.347 54.820 56.100 0.111 0.000 1.024 30 R CB 1.782 32.124 30.300 0.070 0.000 1.184 30 R HN 0.314 nan 8.270 nan 0.000 0.492 31 V N 1.442 121.402 119.914 0.077 0.000 2.673 31 V HA 0.140 4.257 4.120 -0.005 0.000 0.303 31 V C 1.318 177.453 176.094 0.068 0.000 1.046 31 V CA 2.044 64.385 62.300 0.067 0.000 1.126 31 V CB 0.825 32.675 31.823 0.045 0.000 0.934 31 V HN 1.133 nan 8.190 nan 0.000 0.487 32 G N 3.687 112.530 108.800 0.072 0.000 2.213 32 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.236 32 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.236 32 G C -0.021 174.929 174.900 0.083 0.000 0.991 32 G CA 0.033 45.172 45.100 0.064 0.000 0.629 32 G HN 0.657 nan 8.290 nan 0.000 0.517 33 D N 0.827 121.303 120.400 0.127 0.000 2.344 33 D HA 0.521 5.158 4.640 -0.005 0.000 0.244 33 D C 0.309 176.716 176.300 0.178 0.000 1.134 33 D CA 0.200 54.310 54.000 0.184 0.000 0.930 33 D CB 1.128 42.130 40.800 0.336 0.000 1.175 33 D HN 0.456 nan 8.370 nan 0.000 0.437 34 E N 1.068 121.379 120.200 0.185 0.000 2.234 34 E HA 0.358 4.705 4.350 -0.005 0.000 0.266 34 E C -1.109 175.594 176.600 0.172 0.000 0.877 34 E CA -0.615 55.870 56.400 0.141 0.000 0.758 34 E CB 1.049 30.797 29.700 0.080 0.000 1.170 34 E HN 0.296 nan 8.360 nan 0.000 0.415 35 L N 3.490 124.769 121.223 0.094 0.000 2.307 35 L HA 0.452 4.789 4.340 -0.005 0.000 0.282 35 L C 0.041 176.855 176.870 -0.093 0.000 1.051 35 L CA -0.436 54.379 54.840 -0.042 0.000 0.804 35 L CB 1.431 43.334 42.059 -0.260 0.000 1.197 35 L HN 0.583 nan 8.230 nan 0.000 0.431 36 E N 2.857 122.939 120.200 -0.197 0.000 2.185 36 E HA 0.400 4.747 4.350 -0.005 0.000 0.261 36 E C -1.662 174.774 176.600 -0.273 0.000 0.879 36 E CA -0.659 55.674 56.400 -0.111 0.000 0.756 36 E CB 1.185 30.863 29.700 -0.038 0.000 1.152 36 E HN 0.288 nan 8.360 nan 0.000 0.416 37 F N 3.090 122.942 119.950 -0.163 0.000 2.404 37 F HA 0.331 4.855 4.527 -0.004 0.000 0.354 37 F C 0.246 176.076 175.800 0.051 0.000 1.122 37 F CA -0.677 57.240 58.000 -0.138 0.000 1.080 37 F CB 1.080 39.878 39.000 -0.337 0.000 1.131 37 F HN 0.247 nan 8.300 nan 0.000 0.471 38 D N 4.730 125.285 120.400 0.257 0.000 2.192 38 D HA 0.593 5.230 4.640 -0.005 0.000 0.246 38 D C -0.558 175.943 176.300 0.335 0.000 1.042 38 D CA 0.099 54.169 54.000 0.116 0.000 0.847 38 D CB 2.209 43.046 40.800 0.062 0.000 1.186 38 D HN 0.359 nan 8.370 nan 0.000 0.461 39 F N -1.068 119.004 119.950 0.203 0.000 2.842 39 F HA 0.620 5.145 4.527 -0.004 0.000 0.319 39 F C -1.538 174.377 175.800 0.192 0.000 1.159 39 F CA -1.510 56.638 58.000 0.247 0.000 0.902 39 F CB 0.569 39.794 39.000 0.375 0.000 1.311 39 F HN 0.269 nan 8.300 nan 0.000 0.453 40 A N 1.225 124.301 122.820 0.425 0.000 2.327 40 A HA 0.770 5.087 4.320 -0.005 0.000 0.283 40 A C 0.231 178.013 177.584 0.330 0.000 1.127 40 A CA -0.307 51.874 52.037 0.240 0.000 0.810 40 A CB 0.153 19.258 19.000 0.174 0.000 1.066 40 A HN 1.867 nan 8.150 nan 0.000 0.492 41 A N 1.201 124.130 122.820 0.182 0.000 2.566 41 A HA 0.438 4.755 4.320 -0.005 0.000 0.245 41 A C 1.695 179.383 177.584 0.174 0.000 1.056 41 A CA 0.992 53.145 52.037 0.193 0.000 0.757 41 A CB -0.945 18.111 19.000 0.092 0.000 0.979 41 A HN 2.757 nan 8.150 nan 0.000 0.508 42 G N 1.698 110.612 108.800 0.190 0.000 2.245 42 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.264 42 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.264 42 G C 0.832 175.747 174.900 0.024 0.000 0.985 42 G CA 0.839 45.992 45.100 0.089 0.000 0.625 42 G HN 0.624 nan 8.290 nan 0.000 0.536 43 M N 0.230 119.855 119.600 0.042 0.000 2.447 43 M HA 0.299 4.776 4.480 -0.005 0.000 0.264 43 M C 1.053 177.074 176.300 -0.466 0.000 1.095 43 M CA 1.076 56.282 55.300 -0.157 0.000 1.125 43 M CB -0.704 31.839 32.600 -0.094 0.000 1.389 43 M HN 0.471 nan 8.290 nan 0.000 0.459 44 H N -0.666 118.389 119.070 -0.025 0.000 2.933 44 H HA 0.513 5.066 4.556 -0.005 0.000 0.310 44 H C -1.133 173.844 175.328 -0.585 0.000 1.351 44 H CA -0.855 55.020 56.048 -0.288 0.000 1.137 44 H CB 1.600 31.120 29.762 -0.403 0.000 1.853 44 H HN 0.024 nan 8.280 nan 0.000 0.539 45 D N -0.801 119.364 120.400 -0.392 0.000 2.713 45 D HA 0.377 5.014 4.640 -0.005 0.000 0.306 45 D C -1.413 174.860 176.300 -0.045 0.000 1.299 45 D CA -0.490 53.321 54.000 -0.314 0.000 0.823 45 D CB 1.119 41.939 40.800 0.032 0.000 1.353 45 D HN 0.231 nan 8.370 nan 0.000 0.447 46 V N -0.620 119.292 119.914 -0.003 0.000 2.638 46 V HA 0.848 4.965 4.120 -0.005 0.000 0.306 46 V C -0.556 175.606 176.094 0.114 0.000 1.052 46 V CA -0.577 61.683 62.300 -0.068 0.000 0.885 46 V CB 1.152 32.678 31.823 -0.494 0.000 0.999 46 V HN 1.013 nan 8.190 nan 0.000 0.424 47 A N 4.004 126.896 122.820 0.120 0.000 2.359 47 A HA 0.835 5.152 4.320 -0.005 0.000 0.303 47 A C -0.918 176.717 177.584 0.085 0.000 1.066 47 A CA -0.560 51.551 52.037 0.124 0.000 0.730 47 A CB 1.709 20.727 19.000 0.030 0.000 1.211 47 A HN 0.678 nan 8.150 nan 0.000 0.439 48 V N 3.725 123.671 119.914 0.053 0.000 2.406 48 V HA 0.496 4.613 4.120 -0.005 0.000 0.272 48 V C 0.458 176.535 176.094 -0.029 0.000 1.043 48 V CA -0.056 62.220 62.300 -0.039 0.000 0.915 48 V CB 0.672 32.472 31.823 -0.038 0.000 0.988 48 V HN 1.020 nan 8.190 nan 0.000 0.466 49 V N 2.058 121.959 119.914 -0.023 0.000 3.155 49 V HA 0.839 4.956 4.120 -0.005 0.000 0.313 49 V C 0.253 176.350 176.094 0.005 0.000 1.162 49 V CA -0.380 61.927 62.300 0.012 0.000 1.048 49 V CB 1.914 33.767 31.823 0.050 0.000 1.092 49 V HN 0.802 nan 8.190 nan 0.000 0.447 50 T N -1.533 112.995 114.554 -0.043 0.000 2.771 50 T HA 0.274 4.621 4.350 -0.005 0.000 0.290 50 T C 0.984 175.458 174.700 -0.377 0.000 1.005 50 T CA 0.497 62.522 62.100 -0.126 0.000 0.944 50 T CB 0.725 69.532 68.868 -0.101 0.000 1.147 50 T HN 1.030 nan 8.240 nan 0.000 0.534 51 K N 0.036 120.047 120.400 -0.649 0.000 2.097 51 K HA -0.154 4.164 4.320 -0.005 0.000 0.205 51 K C 1.578 177.973 176.600 -0.341 0.000 1.050 51 K CA 1.635 57.320 56.287 -1.003 0.000 0.938 51 K CB -0.330 31.710 32.500 -0.767 0.000 0.718 51 K HN 0.592 nan 8.250 nan 0.000 0.442 52 D N 0.488 120.773 120.400 -0.193 0.000 2.117 52 D HA -0.131 4.506 4.640 -0.005 0.000 0.198 52 D C 1.823 178.094 176.300 -0.050 0.000 0.982 52 D CA 1.334 55.283 54.000 -0.086 0.000 0.828 52 D CB -0.051 40.709 40.800 -0.067 0.000 0.967 52 D HN 0.359 nan 8.370 nan 0.000 0.464 53 A N 0.626 123.415 122.820 -0.052 0.000 1.972 53 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 53 A C 1.999 179.591 177.584 0.013 0.000 1.169 53 A CA 0.795 52.818 52.037 -0.023 0.000 0.635 53 A CB -0.822 18.165 19.000 -0.021 0.000 0.810 53 A HN 0.234 nan 8.150 nan 0.000 0.446 54 F N 1.337 121.205 119.950 -0.135 0.000 2.060 54 F HA -0.166 4.358 4.527 -0.006 0.000 0.295 54 F C 1.824 177.604 175.800 -0.033 0.000 1.120 54 F CA 2.125 60.084 58.000 -0.068 0.000 1.205 54 F CB -0.211 38.705 39.000 -0.141 0.000 0.986 54 F HN 0.226 nan 8.300 nan 0.000 0.470 55 D N 0.145 120.596 120.400 0.084 0.000 2.149 55 D HA -0.191 4.446 4.640 -0.005 0.000 0.198 55 D C 1.349 177.602 176.300 -0.077 0.000 0.990 55 D CA 1.391 55.393 54.000 0.003 0.000 0.839 55 D CB -0.495 40.343 40.800 0.063 0.000 0.948 55 D HN 0.414 nan 8.370 nan 0.000 0.460 56 N N -0.348 118.314 118.700 -0.063 0.000 2.230 56 N HA 0.019 4.756 4.740 -0.005 0.000 0.202 56 N C -0.058 175.407 175.510 -0.075 0.000 1.119 56 N CA -0.003 53.010 53.050 -0.061 0.000 0.851 56 N CB 0.608 39.071 38.487 -0.040 0.000 0.990 56 N HN 0.031 nan 8.380 nan 0.000 0.497 57 c N 1.931 120.468 118.600 -0.106 0.000 4.300 57 c HA -0.165 4.402 4.570 -0.005 0.000 0.304 57 c C 0.778 174.828 174.090 -0.065 0.000 1.367 57 c CA 0.226 56.497 56.329 -0.097 0.000 2.032 57 c CB -2.208 40.243 42.510 -0.097 0.000 1.285 57 c HN 0.391 nan 8.230 nan 0.000 0.737 58 K N 0.530 120.898 120.400 -0.053 0.000 2.312 58 K HA 0.258 4.575 4.320 -0.005 0.000 0.287 58 K C 1.056 177.622 176.600 -0.057 0.000 1.062 58 K CA -0.236 56.020 56.287 -0.051 0.000 0.934 58 K CB 0.504 32.978 32.500 -0.043 0.000 1.027 58 K HN 0.553 nan 8.250 nan 0.000 0.478 59 K N 2.160 122.516 120.400 -0.073 0.000 2.284 59 K HA 0.024 4.341 4.320 -0.005 0.000 0.198 59 K C -0.200 176.331 176.600 -0.116 0.000 1.048 59 K CA 0.320 56.544 56.287 -0.105 0.000 0.987 59 K CB 0.274 32.702 32.500 -0.121 0.000 0.800 59 K HN 0.514 nan 8.250 nan 0.000 0.486 60 E N 1.657 121.807 120.200 -0.084 0.000 2.390 60 E HA 0.044 4.391 4.350 -0.005 0.000 0.261 60 E C -0.389 176.174 176.600 -0.060 0.000 1.076 60 E CA 0.006 56.361 56.400 -0.074 0.000 0.905 60 E CB 0.301 29.969 29.700 -0.053 0.000 0.984 60 E HN 0.150 nan 8.360 nan 0.000 0.427 61 N N 1.020 119.690 118.700 -0.050 0.000 2.727 61 N HA -0.136 4.601 4.740 -0.005 0.000 0.251 61 N C -2.202 173.291 175.510 -0.028 0.000 1.040 61 N CA -0.608 52.423 53.050 -0.031 0.000 0.712 61 N CB -0.331 38.141 38.487 -0.024 0.000 0.912 61 N HN 0.235 nan 8.380 nan 0.000 0.545 62 P HA 0.071 nan 4.420 nan 0.000 0.270 62 P C 1.260 178.565 177.300 0.008 0.000 1.223 62 P CA -0.103 62.989 63.100 -0.013 0.000 0.785 62 P CB 0.584 32.278 31.700 -0.010 0.000 0.923 63 I N -0.939 119.635 120.570 0.007 0.000 2.252 63 I HA -0.126 4.041 4.170 -0.005 0.000 0.245 63 I C 0.788 176.922 176.117 0.028 0.000 1.102 63 I CA 1.604 62.910 61.300 0.010 0.000 1.385 63 I CB -0.116 37.882 38.000 -0.003 0.000 1.064 63 I HN 0.229 nan 8.210 nan 0.000 0.414 64 S N -1.698 114.028 115.700 0.045 0.000 2.556 64 S HA 0.430 4.897 4.470 -0.005 0.000 0.271 64 S C -1.121 173.559 174.600 0.134 0.000 1.135 64 S CA -0.562 57.681 58.200 0.071 0.000 0.858 64 S CB 2.286 65.520 63.200 0.056 0.000 1.114 64 S HN 0.284 nan 8.310 nan 0.000 0.468 65 H N 1.348 120.420 119.070 0.004 0.000 2.856 65 H HA 0.620 5.173 4.556 -0.004 0.000 0.355 65 H C -1.923 173.412 175.328 0.012 0.000 1.079 65 H CA -0.893 55.156 56.048 0.002 0.000 1.240 65 H CB 0.919 30.683 29.762 0.003 0.000 1.701 65 H HN 0.515 nan 8.280 nan 0.000 0.527 66 M N 3.208 122.682 119.600 -0.210 0.000 2.393 66 M HA 0.194 4.671 4.480 -0.005 0.000 0.299 66 M C 0.532 176.739 176.300 -0.156 0.000 1.103 66 M CA -0.488 54.701 55.300 -0.184 0.000 0.910 66 M CB 2.267 34.844 32.600 -0.038 0.000 1.659 66 M HN 0.646 nan 8.290 nan 0.000 0.445 67 T N -3.561 110.932 114.554 -0.102 0.000 2.959 67 T HA 0.202 4.549 4.350 -0.005 0.000 0.254 67 T C 0.431 175.262 174.700 0.217 0.000 1.003 67 T CA -0.019 62.106 62.100 0.043 0.000 0.950 67 T CB 0.094 68.925 68.868 -0.062 0.000 1.090 67 T HN 0.599 nan 8.240 nan 0.000 0.503 68 T N 4.391 119.020 114.554 0.126 0.000 2.799 68 T HA 0.536 4.883 4.350 -0.005 0.000 0.286 68 T C -2.892 171.790 174.700 -0.030 0.000 0.973 68 T CA -1.368 60.776 62.100 0.072 0.000 1.035 68 T CB 1.332 70.207 68.868 0.011 0.000 0.932 68 T HN 0.044 nan 8.240 nan 0.000 0.469 69 P HA 0.231 nan 4.420 nan 0.000 0.271 69 P C -2.331 174.757 177.300 -0.354 0.000 1.226 69 P CA -1.161 61.522 63.100 -0.694 0.000 0.765 69 P CB -0.316 31.000 31.700 -0.641 0.000 0.835 70 P HA 0.095 nan 4.420 nan 0.000 0.282 70 P C -0.745 176.521 177.300 -0.056 0.000 1.262 70 P CA 0.038 63.059 63.100 -0.132 0.000 0.773 70 P CB 0.600 32.257 31.700 -0.072 0.000 0.879 71 V N 5.206 125.139 119.914 0.032 0.000 2.364 71 V HA 0.212 4.329 4.120 -0.005 0.000 0.272 71 V C 0.601 176.780 176.094 0.142 0.000 1.036 71 V CA -0.268 62.092 62.300 0.099 0.000 0.880 71 V CB 0.700 32.599 31.823 0.128 0.000 0.991 71 V HN 0.436 nan 8.190 nan 0.000 0.460 72 K N 6.217 126.667 120.400 0.084 0.000 2.307 72 K HA 0.676 4.993 4.320 -0.005 0.000 0.263 72 K C -1.076 175.574 176.600 0.083 0.000 0.973 72 K CA -0.370 55.966 56.287 0.081 0.000 0.846 72 K CB 2.001 34.528 32.500 0.044 0.000 1.100 72 K HN 0.524 nan 8.250 nan 0.000 0.438 73 I N 3.519 124.151 120.570 0.104 0.000 2.465 73 I HA 0.330 4.497 4.170 -0.005 0.000 0.291 73 I C -0.393 175.779 176.117 0.093 0.000 1.014 73 I CA -0.905 60.455 61.300 0.100 0.000 1.093 73 I CB 1.940 40.020 38.000 0.134 0.000 1.267 73 I HN 0.522 nan 8.210 nan 0.000 0.431 74 M N 6.797 126.447 119.600 0.084 0.000 2.277 74 M HA 0.488 4.965 4.480 -0.005 0.000 0.350 74 M C -1.369 174.986 176.300 0.091 0.000 1.180 74 M CA -0.338 55.011 55.300 0.083 0.000 1.103 74 M CB 1.044 33.683 32.600 0.064 0.000 1.577 74 M HN 0.447 nan 8.290 nan 0.000 0.459 75 L N 4.904 126.186 121.223 0.099 0.000 2.255 75 L HA 0.329 4.666 4.340 -0.005 0.000 0.289 75 L C -0.131 176.783 176.870 0.073 0.000 1.046 75 L CA -0.445 54.450 54.840 0.092 0.000 0.816 75 L CB 0.168 42.291 42.059 0.107 0.000 1.197 75 L HN 0.850 nan 8.230 nan 0.000 0.427 76 N N -0.077 118.657 118.700 0.057 0.000 2.170 76 N HA 0.063 4.800 4.740 -0.005 0.000 0.222 76 N C -0.122 175.409 175.510 0.035 0.000 1.218 76 N CA -0.372 52.705 53.050 0.045 0.000 0.889 76 N CB 0.898 39.409 38.487 0.040 0.000 1.083 76 N HN 0.507 nan 8.380 nan 0.000 0.520 77 T N -2.368 112.205 114.554 0.032 0.000 2.912 77 T HA 0.539 4.886 4.350 -0.005 0.000 0.299 77 T C -0.041 174.669 174.700 0.017 0.000 1.052 77 T CA -0.738 61.374 62.100 0.021 0.000 0.996 77 T CB 1.490 70.366 68.868 0.013 0.000 1.070 77 T HN 0.178 nan 8.240 nan 0.000 0.465 78 T N -0.141 114.422 114.554 0.014 0.000 2.860 78 T HA 0.652 4.999 4.350 -0.005 0.000 0.299 78 T C 0.895 175.592 174.700 -0.005 0.000 1.045 78 T CA 0.247 62.353 62.100 0.010 0.000 1.071 78 T CB 0.295 69.169 68.868 0.011 0.000 0.985 78 T HN 2.159 nan 8.240 nan 0.000 0.537 79 G N 1.506 110.296 108.800 -0.016 0.000 2.462 79 G HA2 0.159 4.116 3.960 -0.005 0.000 0.685 79 G HA3 0.159 4.116 3.960 -0.005 0.000 0.685 79 G C -3.291 171.556 174.900 -0.089 0.000 1.295 79 G CA -0.712 44.366 45.100 -0.036 0.000 0.941 79 G HN 0.806 nan 8.290 nan 0.000 0.554 80 P HA 0.322 nan 4.420 nan 0.000 0.271 80 P C -0.995 176.060 177.300 -0.408 0.000 1.216 80 P CA 0.273 63.195 63.100 -0.297 0.000 0.771 80 P CB 1.322 32.897 31.700 -0.208 0.000 0.864 81 Q N 2.224 121.632 119.800 -0.653 0.000 2.347 81 Q HA 0.415 4.752 4.340 -0.005 0.000 0.271 81 Q C -1.053 174.342 176.000 -1.009 0.000 1.064 81 Q CA -0.546 54.887 55.803 -0.616 0.000 0.800 81 Q CB 2.168 30.711 28.738 -0.324 0.000 1.304 81 Q HN 0.467 nan 8.270 nan 0.000 0.438 82 Y N 1.257 121.179 120.300 -0.631 0.000 2.391 82 Y HA 0.559 5.107 4.550 -0.003 0.000 0.341 82 Y C -0.830 174.732 175.900 -0.563 0.000 0.965 82 Y CA -0.799 56.987 58.100 -0.524 0.000 1.067 82 Y CB 1.535 39.763 38.460 -0.387 0.000 1.199 82 Y HN 0.406 nan 8.280 nan 0.000 0.450 83 Y N 3.506 123.982 120.300 0.293 0.000 2.477 83 Y HA 0.760 5.307 4.550 -0.004 0.000 0.347 83 Y C -0.178 175.950 175.900 0.380 0.000 0.981 83 Y CA -1.532 56.694 58.100 0.210 0.000 1.033 83 Y CB 2.013 40.468 38.460 -0.008 0.000 1.245 83 Y HN 0.526 nan 8.280 nan 0.000 0.455 84 I N -1.104 119.725 120.570 0.431 0.000 3.095 84 I HA 0.776 4.943 4.170 -0.005 0.000 0.310 84 I C -1.417 174.922 176.117 0.371 0.000 1.196 84 I CA -1.001 60.529 61.300 0.384 0.000 0.985 84 I CB 2.238 40.338 38.000 0.168 0.000 1.250 84 I HN 0.693 nan 8.210 nan 0.000 0.446 85 C N 2.669 122.105 119.300 0.227 0.000 2.319 85 C HA 0.571 5.028 4.460 -0.005 0.000 0.335 85 C C 1.643 176.639 174.990 0.010 0.000 1.274 85 C CA 0.507 59.595 59.018 0.116 0.000 1.806 85 C CB 0.699 28.372 27.740 -0.112 0.000 2.329 85 C HN 0.983 nan 8.230 nan 0.000 0.524 86 T N 2.312 116.851 114.554 -0.024 0.000 3.107 86 T HA 0.117 4.464 4.350 -0.005 0.000 0.249 86 T C 0.353 174.957 174.700 -0.159 0.000 1.096 86 T CA 0.082 62.125 62.100 -0.094 0.000 1.012 86 T CB -0.307 68.477 68.868 -0.139 0.000 0.977 86 T HN 0.488 nan 8.240 nan 0.000 0.527 87 V N 2.646 122.422 119.914 -0.230 0.000 2.521 87 V HA 0.504 4.621 4.120 -0.005 0.000 0.286 87 V C 1.800 177.506 176.094 -0.647 0.000 1.034 87 V CA 0.458 62.515 62.300 -0.406 0.000 1.045 87 V CB -0.418 31.120 31.823 -0.475 0.000 0.974 87 V HN 0.847 nan 8.190 nan 0.000 0.480 88 G N 5.310 113.869 108.800 -0.402 0.000 2.652 88 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.318 88 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.318 88 G C 0.514 175.316 174.900 -0.163 0.000 1.295 88 G CA 0.633 45.564 45.100 -0.282 0.000 0.999 88 G HN 1.054 nan 8.290 nan 0.000 0.548 89 D N -0.569 119.816 120.400 -0.025 0.000 2.340 89 D HA 0.120 4.757 4.640 -0.005 0.000 0.217 89 D C 1.433 177.803 176.300 0.116 0.000 1.081 89 D CA 0.988 55.010 54.000 0.036 0.000 0.842 89 D CB -0.845 39.983 40.800 0.046 0.000 0.934 89 D HN 0.840 nan 8.370 nan 0.000 0.511 90 H N -0.327 118.706 119.070 -0.061 0.000 2.357 90 H HA -0.174 4.379 4.556 -0.004 0.000 0.296 90 H C 2.058 177.330 175.328 -0.093 0.000 1.108 90 H CA 1.420 57.422 56.048 -0.076 0.000 1.273 90 H CB -0.137 29.577 29.762 -0.081 0.000 1.367 90 H HN 0.315 nan 8.280 nan 0.000 0.498 91 c N 1.193 119.813 118.600 0.033 0.000 2.453 91 c HA -0.092 4.475 4.570 -0.005 0.000 0.277 91 c C 2.786 176.852 174.090 -0.040 0.000 1.262 91 c CA 0.725 57.036 56.329 -0.029 0.000 1.718 91 c CB -0.751 41.727 42.510 -0.053 0.000 2.031 91 c HN 0.372 nan 8.230 nan 0.000 0.480 92 R N 0.854 121.338 120.500 -0.027 0.000 2.127 92 R HA -0.076 4.261 4.340 -0.005 0.000 0.238 92 R C 1.765 178.058 176.300 -0.012 0.000 1.134 92 R CA 1.826 57.909 56.100 -0.028 0.000 0.975 92 R CB -0.680 29.608 30.300 -0.020 0.000 0.865 92 R HN 0.682 nan 8.270 nan 0.000 0.447 93 V N -3.914 116.002 119.914 0.003 0.000 3.514 93 V HA 0.491 4.608 4.120 -0.005 0.000 0.301 93 V C 0.979 177.086 176.094 0.022 0.000 1.346 93 V CA 0.544 62.848 62.300 0.006 0.000 1.156 93 V CB 0.188 32.010 31.823 -0.003 0.000 1.029 93 V HN 0.333 nan 8.190 nan 0.000 0.428 94 G N 0.211 109.029 108.800 0.031 0.000 2.192 94 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.193 94 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.193 94 G C 0.235 175.237 174.900 0.170 0.000 0.999 94 G CA 0.151 45.311 45.100 0.100 0.000 0.659 94 G HN 0.671 nan 8.290 nan 0.000 0.503 95 Q N 1.363 121.179 119.800 0.026 0.000 2.534 95 Q HA 0.466 4.803 4.340 -0.005 0.000 0.223 95 Q C 0.187 176.108 176.000 -0.132 0.000 1.239 95 Q CA 0.136 55.820 55.803 -0.199 0.000 0.936 95 Q CB -0.203 28.240 28.738 -0.492 0.000 1.457 95 Q HN 0.643 nan 8.270 nan 0.000 0.547 96 K N 2.012 122.514 120.400 0.169 0.000 2.587 96 K HA 0.482 4.799 4.320 -0.005 0.000 0.276 96 K C -2.128 174.859 176.600 0.644 0.000 0.956 96 K CA -1.038 55.514 56.287 0.442 0.000 0.857 96 K CB 0.989 33.537 32.500 0.079 0.000 1.431 96 K HN 0.293 nan 8.250 nan 0.000 0.420 97 L N 0.614 122.302 121.223 0.775 0.000 2.431 97 L HA 0.569 4.906 4.340 -0.005 0.000 0.266 97 L C -1.504 175.647 176.870 0.467 0.000 0.978 97 L CA -0.034 55.159 54.840 0.590 0.000 0.822 97 L CB 2.373 44.643 42.059 0.352 0.000 1.310 97 L HN 0.826 nan 8.230 nan 0.000 0.409 98 S N 5.737 121.566 115.700 0.214 0.000 2.605 98 S HA 0.843 5.310 4.470 -0.005 0.000 0.308 98 S C -0.687 173.803 174.600 -0.183 0.000 1.113 98 S CA -0.596 57.470 58.200 -0.224 0.000 1.049 98 S CB 0.353 63.374 63.200 -0.298 0.000 1.001 98 S HN 0.652 nan 8.310 nan 0.000 0.480 99 I N 1.702 122.073 120.570 -0.330 0.000 3.145 99 I HA 0.742 4.909 4.170 -0.005 0.000 0.313 99 I C -1.057 174.902 176.117 -0.262 0.000 1.122 99 I CA -1.192 59.944 61.300 -0.273 0.000 0.987 99 I CB 2.336 40.006 38.000 -0.550 0.000 1.236 99 I HN 0.527 nan 8.210 nan 0.000 0.453 100 N N 2.310 120.948 118.700 -0.103 0.000 2.448 100 N HA 0.516 5.253 4.740 -0.005 0.000 0.279 100 N C -1.502 174.019 175.510 0.019 0.000 1.025 100 N CA -0.440 52.568 53.050 -0.071 0.000 0.898 100 N CB 1.952 40.415 38.487 -0.039 0.000 1.303 100 N HN 0.566 nan 8.380 nan 0.000 0.495 101 V N 3.767 123.678 119.914 -0.004 0.000 2.465 101 V HA 0.451 4.568 4.120 -0.005 0.000 0.279 101 V C 0.672 176.788 176.094 0.037 0.000 1.045 101 V CA -0.611 61.720 62.300 0.052 0.000 0.938 101 V CB 0.865 32.709 31.823 0.035 0.000 0.986 101 V HN 0.522 nan 8.190 nan 0.000 0.467 102 V N 2.149 122.093 119.914 0.049 0.000 3.229 102 V HA 0.962 5.079 4.120 -0.005 0.000 0.310 102 V C 0.754 176.866 176.094 0.031 0.000 1.206 102 V CA -0.486 61.831 62.300 0.028 0.000 1.051 102 V CB 1.128 32.961 31.823 0.017 0.000 1.183 102 V HN 0.896 nan 8.190 nan 0.000 0.466 103 G N -0.484 108.328 108.800 0.020 0.000 2.630 103 G HA2 0.499 4.456 3.960 -0.005 0.000 0.236 103 G HA3 0.499 4.456 3.960 -0.005 0.000 0.236 103 G C 0.244 175.158 174.900 0.023 0.000 1.248 103 G CA 0.125 45.237 45.100 0.020 0.000 0.844 103 G HN 1.555 nan 8.290 nan 0.000 0.588 104 A N 0.000 122.834 122.820 0.023 0.000 2.254 104 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 104 A CA 0.000 52.051 52.037 0.024 0.000 0.836 104 A CB 0.000 19.014 19.000 0.024 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486