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 1n34_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 R N 0.783 121.228 120.500 -0.092 0.000 2.637 2 R HA 0.715 5.055 4.340 -0.000 0.000 0.291 2 R C -0.191 175.781 176.300 -0.548 0.000 0.963 2 R CA -0.981 54.927 56.100 -0.321 0.000 0.901 2 R CB 2.368 32.418 30.300 -0.416 0.000 1.160 2 R HN 0.455 nan 8.270 nan 0.000 0.457 3 R N 2.224 122.474 120.500 -0.417 0.000 2.401 3 R HA 0.172 4.512 4.340 -0.000 0.000 0.299 3 R C -0.635 175.409 176.300 -0.426 0.000 1.064 3 R CA 0.336 56.259 56.100 -0.296 0.000 1.000 3 R CB 0.202 30.424 30.300 -0.130 0.000 0.973 3 R HN 0.492 nan 8.270 nan 0.000 0.438 4 Y N 0.435 120.749 120.300 0.022 0.000 2.805 4 Y HA 0.407 4.957 4.550 -0.000 0.000 0.321 4 Y C 0.049 175.973 175.900 0.040 0.000 1.203 4 Y CA -1.118 57.003 58.100 0.036 0.000 1.165 4 Y CB 1.668 40.142 38.460 0.024 0.000 1.371 4 Y HN 0.411 nan 8.280 nan 0.000 0.564 5 E N 0.184 120.550 120.200 0.276 0.000 2.278 5 E HA 0.477 4.827 4.350 -0.000 0.000 0.272 5 E C -1.810 174.892 176.600 0.171 0.000 0.890 5 E CA -0.529 55.995 56.400 0.207 0.000 0.770 5 E CB 2.517 32.460 29.700 0.405 0.000 1.212 5 E HN 0.243 nan 8.360 nan 0.000 0.415 6 V N 3.735 123.701 119.914 0.087 0.000 2.220 6 V HA 0.167 4.287 4.120 -0.000 0.000 0.265 6 V C -0.053 176.124 176.094 0.139 0.000 1.078 6 V CA -0.828 61.506 62.300 0.056 0.000 0.872 6 V CB 0.375 32.153 31.823 -0.075 0.000 1.121 6 V HN 0.585 nan 8.190 nan 0.000 0.460 7 N N 4.431 123.268 118.700 0.228 0.000 2.452 7 N HA 0.335 5.075 4.740 -0.000 0.000 0.266 7 N C -0.608 174.963 175.510 0.102 0.000 1.175 7 N CA 0.303 53.517 53.050 0.273 0.000 0.945 7 N CB 1.202 39.842 38.487 0.255 0.000 1.063 7 N HN 0.529 nan 8.380 nan 0.000 0.472 8 I N 2.585 123.215 120.570 0.101 0.000 2.418 8 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 8 I C -0.318 175.722 176.117 -0.128 0.000 1.008 8 I CA -0.866 60.421 61.300 -0.021 0.000 1.104 8 I CB 1.954 39.945 38.000 -0.015 0.000 1.264 8 I HN -0.002 nan 8.210 nan 0.000 0.438 9 V N 7.210 126.946 119.914 -0.298 0.000 2.284 9 V HA 0.306 4.426 4.120 -0.000 0.000 0.274 9 V C -0.133 175.847 176.094 -0.189 0.000 1.023 9 V CA -0.581 61.419 62.300 -0.500 0.000 0.808 9 V CB 0.821 32.105 31.823 -0.898 0.000 1.035 9 V HN 0.437 nan 8.190 nan 0.000 0.445 10 L N 1.647 122.857 121.223 -0.022 0.000 2.352 10 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 10 L C 0.635 177.543 176.870 0.064 0.000 1.034 10 L CA -0.698 54.158 54.840 0.027 0.000 0.806 10 L CB 0.220 42.318 42.059 0.066 0.000 1.244 10 L HN 0.393 nan 8.230 nan 0.000 0.447 11 N N 1.844 120.562 118.700 0.029 0.000 2.024 11 N HA -0.118 4.622 4.740 -0.000 0.000 0.282 11 N C -1.933 173.626 175.510 0.082 0.000 1.234 11 N CA -0.149 52.921 53.050 0.033 0.000 0.817 11 N CB 0.674 39.164 38.487 0.006 0.000 1.051 11 N HN 0.634 nan 8.380 nan 0.000 0.478 12 P HA -0.104 nan 4.420 nan 0.000 0.208 12 P C -0.328 177.018 177.300 0.077 0.000 1.100 12 P CA 0.196 63.377 63.100 0.134 0.000 0.673 12 P CB -0.406 31.356 31.700 0.103 0.000 0.690 13 N N 1.869 120.601 118.700 0.054 0.000 2.276 13 N HA -0.079 4.661 4.740 -0.000 0.000 0.279 13 N C -0.561 174.942 175.510 -0.012 0.000 1.379 13 N CA 1.068 54.132 53.050 0.023 0.000 0.886 13 N CB -0.711 37.788 38.487 0.020 0.000 1.199 13 N HN 0.275 nan 8.380 nan 0.000 0.493 14 L N 1.015 122.211 121.223 -0.044 0.000 2.506 14 L HA 0.195 4.535 4.340 -0.000 0.000 0.257 14 L C 0.945 177.766 176.870 -0.081 0.000 0.964 14 L CA -1.092 53.705 54.840 -0.072 0.000 0.836 14 L CB 2.059 44.049 42.059 -0.114 0.000 1.384 14 L HN 0.525 nan 8.230 nan 0.000 0.410 15 D N 1.046 121.409 120.400 -0.062 0.000 1.319 15 D HA -0.193 4.447 4.640 -0.000 0.000 0.277 15 D C 0.138 176.399 176.300 -0.066 0.000 1.308 15 D CA 1.017 54.986 54.000 -0.051 0.000 1.078 15 D CB 0.472 41.247 40.800 -0.041 0.000 2.027 15 D HN 0.536 nan 8.370 nan 0.000 0.622 16 Q N -1.794 117.973 119.800 -0.055 0.000 1.892 16 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 16 Q C 1.413 177.387 176.000 -0.042 0.000 0.726 16 Q CA 0.091 55.863 55.803 -0.052 0.000 0.853 16 Q CB 0.851 29.570 28.738 -0.031 0.000 1.211 16 Q HN 0.422 nan 8.270 nan 0.000 0.420 17 S N 0.547 116.225 115.700 -0.037 0.000 2.583 17 S HA -0.049 4.421 4.470 -0.000 0.000 0.203 17 S C 1.694 176.275 174.600 -0.032 0.000 0.952 17 S CA 0.857 59.040 58.200 -0.028 0.000 0.887 17 S CB -0.012 63.175 63.200 -0.021 0.000 0.857 17 S HN 0.300 nan 8.310 nan 0.000 0.611 18 Q N 0.569 120.350 119.800 -0.032 0.000 2.156 18 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 18 Q C 2.170 178.145 176.000 -0.042 0.000 0.995 18 Q CA 2.045 57.829 55.803 -0.032 0.000 0.877 18 Q CB -0.461 28.258 28.738 -0.031 0.000 0.920 18 Q HN 0.683 nan 8.270 nan 0.000 0.416 19 L N 0.262 121.448 121.223 -0.062 0.000 1.948 19 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 19 L C 2.297 179.128 176.870 -0.065 0.000 1.074 19 L CA 1.824 56.610 54.840 -0.089 0.000 0.753 19 L CB -0.654 41.311 42.059 -0.156 0.000 0.888 19 L HN 0.292 nan 8.230 nan 0.000 0.432 20 A N -0.460 122.325 122.820 -0.059 0.000 2.272 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.213 20 A C 2.133 179.709 177.584 -0.013 0.000 1.183 20 A CA 1.616 53.635 52.037 -0.029 0.000 0.719 20 A CB -0.970 18.016 19.000 -0.024 0.000 0.771 20 A HN 0.660 nan 8.150 nan 0.000 0.484 21 L N -1.274 119.937 121.223 -0.019 0.000 2.131 21 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 21 L C 2.241 179.108 176.870 -0.006 0.000 1.087 21 L CA 1.368 56.200 54.840 -0.013 0.000 0.767 21 L CB -0.251 41.798 42.059 -0.017 0.000 0.917 21 L HN 0.294 nan 8.230 nan 0.000 0.441 22 E N 0.621 120.817 120.200 -0.007 0.000 2.047 22 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 22 E C 1.999 178.616 176.600 0.029 0.000 0.987 22 E CA 1.151 57.552 56.400 0.002 0.000 0.799 22 E CB -0.211 29.487 29.700 -0.002 0.000 0.752 22 E HN 0.548 nan 8.360 nan 0.000 0.449 23 K N 0.768 121.197 120.400 0.048 0.000 2.442 23 K HA -0.190 4.130 4.320 -0.000 0.000 0.200 23 K C 1.987 178.637 176.600 0.084 0.000 1.045 23 K CA 0.905 57.252 56.287 0.101 0.000 0.937 23 K CB 0.021 32.569 32.500 0.080 0.000 0.757 23 K HN 0.220 nan 8.250 nan 0.000 0.474 24 E N 0.766 120.990 120.200 0.040 0.000 2.079 24 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 24 E C 1.948 178.554 176.600 0.011 0.000 0.961 24 E CA 0.140 56.554 56.400 0.024 0.000 0.823 24 E CB 0.053 29.756 29.700 0.006 0.000 0.789 24 E HN 0.099 nan 8.360 nan 0.000 0.459 25 I N 1.727 122.295 120.570 -0.002 0.000 2.194 25 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 25 I C 1.892 177.987 176.117 -0.036 0.000 1.093 25 I CA 1.359 62.645 61.300 -0.024 0.000 1.355 25 I CB -0.165 37.819 38.000 -0.026 0.000 1.046 25 I HN 0.247 nan 8.210 nan 0.000 0.413 26 I N -0.354 120.207 120.570 -0.014 0.000 2.086 26 I HA -0.288 3.882 4.170 -0.000 0.000 0.233 26 I C 2.484 178.597 176.117 -0.007 0.000 1.060 26 I CA 1.156 62.431 61.300 -0.043 0.000 1.326 26 I CB -0.788 37.194 38.000 -0.030 0.000 1.067 26 I HN 0.237 nan 8.210 nan 0.000 0.398 27 Q N 0.571 120.443 119.800 0.120 0.000 2.165 27 Q HA -0.294 4.046 4.340 -0.000 0.000 0.215 27 Q C 2.322 178.340 176.000 0.030 0.000 1.010 27 Q CA 1.849 57.736 55.803 0.140 0.000 0.896 27 Q CB -0.533 28.276 28.738 0.119 0.000 0.956 27 Q HN 0.382 nan 8.270 nan 0.000 0.413 28 R N -0.043 120.454 120.500 -0.005 0.000 2.096 28 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 28 R C 2.245 178.486 176.300 -0.099 0.000 1.134 28 R CA 1.413 57.487 56.100 -0.043 0.000 0.917 28 R CB -1.247 29.026 30.300 -0.046 0.000 0.832 28 R HN 0.341 nan 8.270 nan 0.000 0.430 29 A N 2.116 124.854 122.820 -0.137 0.000 1.893 29 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 29 A C 2.387 179.780 177.584 -0.319 0.000 1.309 29 A CA 2.628 54.512 52.037 -0.255 0.000 0.681 29 A CB -1.273 17.593 19.000 -0.224 0.000 0.842 29 A HN 0.407 nan 8.150 nan 0.000 0.468 30 L N -1.238 119.872 121.223 -0.187 0.000 2.064 30 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 30 L C 2.399 179.225 176.870 -0.073 0.000 1.077 30 L CA 2.279 57.055 54.840 -0.106 0.000 0.766 30 L CB -1.374 40.667 42.059 -0.029 0.000 0.890 30 L HN 0.521 nan 8.230 nan 0.000 0.435 31 E N 0.785 120.943 120.200 -0.071 0.000 2.204 31 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 31 E C 1.769 178.338 176.600 -0.051 0.000 0.990 31 E CA 1.357 57.734 56.400 -0.038 0.000 0.821 31 E CB -0.367 29.315 29.700 -0.031 0.000 0.750 31 E HN 0.697 nan 8.360 nan 0.000 0.477 32 N N -0.204 118.403 118.700 -0.156 0.000 2.459 32 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 32 N C 0.458 175.996 175.510 0.048 0.000 1.046 32 N CA 0.544 53.498 53.050 -0.160 0.000 0.904 32 N CB 0.140 38.399 38.487 -0.379 0.000 0.964 32 N HN 0.264 nan 8.380 nan 0.000 0.444 33 Y N -0.048 120.247 120.300 -0.009 0.000 2.734 33 Y HA 0.270 4.820 4.550 0.000 0.000 0.278 33 Y C 1.181 177.083 175.900 0.002 0.000 1.108 33 Y CA -0.852 57.243 58.100 -0.009 0.000 1.211 33 Y CB 0.814 39.261 38.460 -0.022 0.000 1.182 33 Y HN -0.001 nan 8.280 nan 0.000 0.547 34 G N 1.285 110.171 108.800 0.143 0.000 2.296 34 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.282 34 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.282 34 G C 0.459 175.411 174.900 0.088 0.000 1.014 34 G CA 0.333 45.488 45.100 0.092 0.000 0.812 34 G HN 0.585 nan 8.290 nan 0.000 0.508 35 A N 0.769 123.642 122.820 0.090 0.000 2.981 35 A HA 0.481 4.801 4.320 -0.000 0.000 0.280 35 A C 1.234 178.851 177.584 0.056 0.000 1.797 35 A CA -0.136 51.949 52.037 0.079 0.000 1.456 35 A CB -0.036 19.003 19.000 0.065 0.000 1.057 35 A HN 0.418 nan 8.150 nan 0.000 0.602 36 R N 0.852 121.382 120.500 0.050 0.000 2.585 36 R HA 0.088 4.428 4.340 -0.000 0.000 0.275 36 R C -0.035 176.277 176.300 0.020 0.000 1.018 36 R CA 0.158 56.276 56.100 0.030 0.000 1.072 36 R CB 0.486 30.800 30.300 0.024 0.000 0.953 36 R HN 0.388 nan 8.270 nan 0.000 0.419 37 V N 3.440 123.359 119.914 0.009 0.000 2.775 37 V HA 0.026 4.146 4.120 -0.000 0.000 0.299 37 V C 1.278 177.353 176.094 -0.032 0.000 1.062 37 V CA 0.521 62.815 62.300 -0.010 0.000 1.063 37 V CB 1.215 33.030 31.823 -0.013 0.000 0.994 37 V HN 0.832 nan 8.190 nan 0.000 0.483 38 E N 1.766 121.925 120.200 -0.067 0.000 2.655 38 E HA 0.201 4.551 4.350 -0.000 0.000 0.212 38 E C -0.644 175.896 176.600 -0.100 0.000 0.927 38 E CA -0.099 56.258 56.400 -0.072 0.000 1.406 38 E CB 0.796 30.454 29.700 -0.071 0.000 1.385 38 E HN 0.839 nan 8.360 nan 0.000 0.748 39 K N -0.667 119.640 120.400 -0.155 0.000 4.186 39 K HA 0.033 4.353 4.320 -0.000 0.000 0.571 39 K C -1.823 174.586 176.600 -0.319 0.000 1.218 39 K CA -0.379 55.812 56.287 -0.160 0.000 0.972 39 K CB -0.380 32.079 32.500 -0.069 0.000 1.208 39 K HN -0.042 nan 8.250 nan 0.000 0.446 40 V N 2.816 122.608 119.914 -0.204 0.000 2.398 40 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 40 V C -0.453 175.683 176.094 0.070 0.000 1.014 40 V CA -0.309 61.870 62.300 -0.202 0.000 0.838 40 V CB 1.350 32.922 31.823 -0.419 0.000 1.018 40 V HN 0.772 nan 8.190 nan 0.000 0.432 41 E N 4.401 124.874 120.200 0.455 0.000 2.384 41 E HA 0.161 4.511 4.350 -0.000 0.000 0.266 41 E C -0.195 176.545 176.600 0.234 0.000 1.012 41 E CA 0.114 56.736 56.400 0.369 0.000 0.901 41 E CB 1.117 31.065 29.700 0.414 0.000 0.967 41 E HN 0.752 nan 8.360 nan 0.000 0.435 42 E N 4.971 125.239 120.200 0.114 0.000 3.037 42 E HA 0.060 4.410 4.350 -0.000 0.000 0.220 42 E C 0.353 176.942 176.600 -0.019 0.000 1.142 42 E CA -0.261 56.176 56.400 0.062 0.000 0.888 42 E CB 0.181 29.923 29.700 0.070 0.000 1.329 42 E HN 0.424 nan 8.360 nan 0.000 0.409 43 L N 2.038 123.234 121.223 -0.045 0.000 2.376 43 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 43 L C 1.631 178.351 176.870 -0.250 0.000 1.133 43 L CA 1.670 56.443 54.840 -0.111 0.000 0.816 43 L CB -1.816 40.168 42.059 -0.126 0.000 0.933 43 L HN 0.769 nan 8.230 nan 0.000 0.449 44 G N 0.888 109.397 108.800 -0.485 0.000 2.690 44 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.334 44 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.334 44 G C 0.495 175.052 174.900 -0.572 0.000 1.250 44 G CA 0.283 44.550 45.100 -1.389 0.000 0.994 44 G HN 0.275 nan 8.290 nan 0.000 0.549 45 L N 1.376 122.449 121.223 -0.249 0.000 2.640 45 L HA 0.242 4.582 4.340 -0.000 0.000 0.280 45 L C 1.113 177.967 176.870 -0.027 0.000 1.229 45 L CA 0.730 55.613 54.840 0.071 0.000 0.919 45 L CB -0.032 42.122 42.059 0.158 0.000 1.168 45 L HN 0.570 nan 8.230 nan 0.000 0.496 46 R N 3.045 123.548 120.500 0.005 0.000 2.634 46 R HA 0.265 4.605 4.340 -0.000 0.000 0.263 46 R C -1.073 175.207 176.300 -0.033 0.000 1.060 46 R CA -1.108 54.931 56.100 -0.102 0.000 0.898 46 R CB 1.755 31.826 30.300 -0.380 0.000 1.253 46 R HN 0.452 nan 8.270 nan 0.000 0.461 47 R N 3.190 123.657 120.500 -0.054 0.000 2.441 47 R HA 0.190 4.530 4.340 -0.000 0.000 0.300 47 R C 0.155 176.441 176.300 -0.024 0.000 1.284 47 R CA -0.082 56.004 56.100 -0.024 0.000 1.069 47 R CB -0.584 29.702 30.300 -0.025 0.000 1.087 47 R HN 0.394 nan 8.270 nan 0.000 0.519 48 L N 1.207 122.431 121.223 0.002 0.000 2.499 48 L HA -0.035 4.305 4.340 -0.000 0.000 0.281 48 L C 1.823 178.700 176.870 0.012 0.000 1.234 48 L CA -0.038 54.803 54.840 0.002 0.000 0.839 48 L CB 0.254 42.274 42.059 -0.065 0.000 1.104 48 L HN 0.491 nan 8.230 nan 0.000 0.500 49 A N 2.844 125.712 122.820 0.080 0.000 1.855 49 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 49 A C 0.535 178.224 177.584 0.175 0.000 1.191 49 A CA 1.181 53.299 52.037 0.135 0.000 0.613 49 A CB -0.387 18.731 19.000 0.195 0.000 0.829 49 A HN 0.696 nan 8.150 nan 0.000 0.442 50 Y N -0.661 119.663 120.300 0.040 0.000 2.352 50 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 50 Y C -2.956 172.970 175.900 0.044 0.000 0.992 50 Y CA -4.902 53.219 58.100 0.035 0.000 1.100 50 Y CB 0.193 38.672 38.460 0.032 0.000 1.192 50 Y HN -0.011 nan 8.280 nan 0.000 0.458 51 P HA 0.162 nan 4.420 nan 0.000 0.267 51 P C -0.580 176.602 177.300 -0.197 0.000 1.205 51 P CA 0.412 63.437 63.100 -0.126 0.000 0.765 51 P CB 1.238 32.924 31.700 -0.024 0.000 0.828 52 I N 2.460 122.896 120.570 -0.225 0.000 2.328 52 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 52 I C 0.715 176.790 176.117 -0.069 0.000 1.012 52 I CA -0.588 60.606 61.300 -0.177 0.000 1.195 52 I CB 0.912 38.770 38.000 -0.237 0.000 1.350 52 I HN 0.537 nan 8.210 nan 0.000 0.464 53 A N 5.669 128.471 122.820 -0.029 0.000 3.115 53 A HA -0.197 4.123 4.320 -0.000 0.000 0.255 53 A C 1.253 178.833 177.584 -0.007 0.000 1.380 53 A CA 0.880 52.910 52.037 -0.011 0.000 0.806 53 A CB -1.473 17.519 19.000 -0.014 0.000 1.044 53 A HN 0.831 nan 8.150 nan 0.000 0.589 54 K N -1.950 118.447 120.400 -0.004 0.000 3.571 54 K HA -0.198 4.122 4.320 -0.000 0.000 0.275 54 K C -0.433 176.165 176.600 -0.003 0.000 1.034 54 K CA 1.796 58.084 56.287 0.001 0.000 1.116 54 K CB -1.863 30.640 32.500 0.005 0.000 1.386 54 K HN 0.886 nan 8.250 nan 0.000 0.466 55 D N 3.103 123.497 120.400 -0.009 0.000 2.422 55 D HA 0.118 4.758 4.640 -0.000 0.000 0.227 55 D C -1.817 174.474 176.300 -0.015 0.000 1.190 55 D CA -1.192 52.806 54.000 -0.005 0.000 0.905 55 D CB 0.869 41.670 40.800 0.001 0.000 1.034 55 D HN 0.123 nan 8.370 nan 0.000 0.507 56 P HA -0.006 nan 4.420 nan 0.000 0.246 56 P C -0.583 176.718 177.300 0.002 0.000 1.686 56 P CA 0.179 63.269 63.100 -0.016 0.000 0.867 56 P CB 0.287 31.985 31.700 -0.004 0.000 1.733 57 Q N -0.963 118.848 119.800 0.018 0.000 2.534 57 Q HA 0.762 5.102 4.340 -0.000 0.000 0.290 57 Q C -0.601 175.456 176.000 0.095 0.000 0.991 57 Q CA -1.064 54.772 55.803 0.055 0.000 0.783 57 Q CB 2.196 30.969 28.738 0.058 0.000 1.470 57 Q HN 0.071 nan 8.270 nan 0.000 0.406 58 G N 0.191 109.099 108.800 0.180 0.000 2.733 58 G HA2 0.482 4.442 3.960 -0.000 0.000 0.297 58 G HA3 0.482 4.442 3.960 -0.000 0.000 0.297 58 G C -2.436 172.685 174.900 0.369 0.000 1.422 58 G CA -0.438 44.813 45.100 0.252 0.000 0.942 58 G HN 0.406 nan 8.290 nan 0.000 0.510 59 Y N 1.401 121.801 120.300 0.167 0.000 2.342 59 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 59 Y C -0.942 175.076 175.900 0.196 0.000 0.965 59 Y CA -1.112 57.109 58.100 0.202 0.000 1.159 59 Y CB 0.803 39.323 38.460 0.099 0.000 1.157 59 Y HN 0.340 nan 8.280 nan 0.000 0.486 60 F N 5.738 125.482 119.950 -0.342 0.000 2.425 60 F HA 0.657 5.184 4.527 0.000 0.000 0.331 60 F C -0.499 175.245 175.800 -0.093 0.000 1.085 60 F CA -0.768 57.149 58.000 -0.139 0.000 1.028 60 F CB 1.092 40.030 39.000 -0.103 0.000 1.177 60 F HN 0.286 nan 8.300 nan 0.000 0.487 61 L N 0.386 121.754 121.223 0.242 0.000 2.322 61 L HA 0.443 4.783 4.340 -0.000 0.000 0.252 61 L C -1.405 175.741 176.870 0.459 0.000 1.055 61 L CA -0.763 54.275 54.840 0.329 0.000 0.849 61 L CB 2.727 45.072 42.059 0.477 0.000 1.446 61 L HN 0.758 nan 8.230 nan 0.000 0.416 62 W N 0.802 122.254 121.300 0.253 0.000 0.713 62 W HA 0.369 5.029 4.660 -0.000 0.000 0.303 62 W C -1.295 175.384 176.519 0.268 0.000 0.842 62 W CA -0.797 56.685 57.345 0.229 0.000 1.488 62 W CB 0.103 29.645 29.460 0.136 0.000 1.267 62 W HN 0.179 nan 8.180 nan 0.000 0.498 63 Y N 2.034 122.219 120.300 -0.193 0.000 2.834 63 Y HA -0.010 4.540 4.550 -0.000 0.000 0.355 63 Y C 1.334 176.917 175.900 -0.530 0.000 1.287 63 Y CA 0.369 58.283 58.100 -0.311 0.000 1.647 63 Y CB 0.034 38.411 38.460 -0.137 0.000 1.221 63 Y HN 0.289 nan 8.280 nan 0.000 0.519 64 Q N 4.974 124.356 119.800 -0.697 0.000 2.681 64 Q HA 0.335 4.675 4.340 -0.000 0.000 0.222 64 Q C 0.014 175.877 176.000 -0.229 0.000 1.258 64 Q CA -0.491 54.943 55.803 -0.615 0.000 1.014 64 Q CB 0.001 28.204 28.738 -0.892 0.000 1.384 64 Q HN 0.712 nan 8.270 nan 0.000 0.570 65 V N 0.166 120.038 119.914 -0.070 0.000 3.851 65 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 65 V C 0.442 176.558 176.094 0.036 0.000 0.933 65 V CA 0.019 62.325 62.300 0.011 0.000 0.934 65 V CB 0.835 32.699 31.823 0.067 0.000 1.231 65 V HN 0.766 nan 8.190 nan 0.000 0.412 66 E N -0.224 120.020 120.200 0.074 0.000 3.601 66 E HA 0.165 4.515 4.350 -0.000 0.000 0.142 66 E C -0.104 176.556 176.600 0.100 0.000 0.966 66 E CA -0.204 56.227 56.400 0.051 0.000 1.527 66 E CB 0.439 30.139 29.700 0.001 0.000 1.089 66 E HN 0.918 nan 8.360 nan 0.000 0.383 67 M N -0.682 119.032 119.600 0.189 0.000 1.876 67 M HA 0.423 4.903 4.480 -0.000 0.000 0.216 67 M C -2.210 174.211 176.300 0.202 0.000 1.334 67 M CA -0.971 54.433 55.300 0.174 0.000 0.951 67 M CB -0.504 32.191 32.600 0.159 0.000 1.271 67 M HN -0.261 nan 8.290 nan 0.000 0.414 68 P HA 0.118 nan 4.420 nan 0.000 0.287 68 P C -0.297 177.091 177.300 0.147 0.000 1.281 68 P CA -0.316 62.855 63.100 0.119 0.000 0.781 68 P CB 0.913 32.650 31.700 0.061 0.000 0.903 69 E N 4.084 124.401 120.200 0.195 0.000 2.045 69 E HA -0.372 3.978 4.350 -0.000 0.000 0.212 69 E C 0.916 177.553 176.600 0.062 0.000 1.039 69 E CA 1.950 58.478 56.400 0.214 0.000 0.860 69 E CB -1.167 28.630 29.700 0.161 0.000 0.776 69 E HN 0.508 nan 8.360 nan 0.000 0.467 70 D N 1.006 121.421 120.400 0.026 0.000 2.292 70 D HA -0.242 4.398 4.640 -0.000 0.000 0.205 70 D C 1.808 178.064 176.300 -0.073 0.000 0.994 70 D CA 1.383 55.371 54.000 -0.021 0.000 0.897 70 D CB -0.330 40.458 40.800 -0.019 0.000 0.907 70 D HN 0.356 nan 8.370 nan 0.000 0.467 71 R N -0.222 120.216 120.500 -0.104 0.000 2.257 71 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 71 R C 2.537 178.703 176.300 -0.224 0.000 0.921 71 R CA 0.334 56.313 56.100 -0.202 0.000 1.069 71 R CB 0.002 30.126 30.300 -0.292 0.000 1.115 71 R HN 0.018 nan 8.270 nan 0.000 0.571 72 V N 2.903 122.695 119.914 -0.203 0.000 2.346 72 V HA -0.448 3.672 4.120 -0.000 0.000 0.264 72 V C 1.753 177.713 176.094 -0.223 0.000 1.132 72 V CA 2.385 64.513 62.300 -0.287 0.000 1.114 72 V CB -0.760 30.743 31.823 -0.532 0.000 0.780 72 V HN 0.407 nan 8.190 nan 0.000 0.456 73 N N -0.095 118.495 118.700 -0.184 0.000 2.244 73 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 73 N C 1.419 176.858 175.510 -0.119 0.000 1.016 73 N CA 1.684 54.654 53.050 -0.133 0.000 0.866 73 N CB -0.378 38.046 38.487 -0.105 0.000 0.980 73 N HN 0.639 nan 8.380 nan 0.000 0.430 74 D N 1.100 121.392 120.400 -0.181 0.000 2.224 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 74 D C 1.858 178.137 176.300 -0.036 0.000 0.965 74 D CA 0.077 53.962 54.000 -0.191 0.000 0.852 74 D CB -0.044 40.508 40.800 -0.414 0.000 0.947 74 D HN 0.152 nan 8.370 nan 0.000 0.494 75 L N 0.733 121.946 121.223 -0.018 0.000 2.456 75 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 75 L C 1.723 178.652 176.870 0.099 0.000 1.148 75 L CA 0.855 55.869 54.840 0.289 0.000 0.825 75 L CB -0.316 41.879 42.059 0.227 0.000 0.937 75 L HN -0.111 nan 8.230 nan 0.000 0.450 76 A N 0.661 123.489 122.820 0.013 0.000 1.973 76 A HA -0.080 4.240 4.320 -0.000 0.000 0.210 76 A C 2.197 179.779 177.584 -0.004 0.000 1.200 76 A CA 0.472 52.498 52.037 -0.018 0.000 0.707 76 A CB -0.289 18.682 19.000 -0.048 0.000 0.862 76 A HN 0.535 nan 8.150 nan 0.000 0.461 77 R N -0.135 120.368 120.500 0.005 0.000 2.241 77 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 77 R C 1.529 177.846 176.300 0.027 0.000 1.101 77 R CA 1.812 57.916 56.100 0.007 0.000 0.995 77 R CB -0.176 30.125 30.300 0.001 0.000 0.870 77 R HN 0.406 nan 8.270 nan 0.000 0.463 78 E N 1.468 121.704 120.200 0.061 0.000 2.038 78 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 78 E C 1.803 178.400 176.600 -0.005 0.000 0.967 78 E CA 0.851 57.283 56.400 0.053 0.000 0.816 78 E CB -0.121 29.650 29.700 0.118 0.000 0.784 78 E HN 0.337 nan 8.360 nan 0.000 0.456 79 L N 0.935 122.145 121.223 -0.023 0.000 2.642 79 L HA -0.058 4.282 4.340 -0.000 0.000 0.236 79 L C 2.129 178.971 176.870 -0.046 0.000 1.169 79 L CA 0.374 55.179 54.840 -0.059 0.000 0.851 79 L CB -0.461 41.540 42.059 -0.096 0.000 0.968 79 L HN 0.064 nan 8.230 nan 0.000 0.453 80 R N 0.934 121.418 120.500 -0.028 0.000 2.055 80 R HA 0.043 4.383 4.340 -0.000 0.000 0.221 80 R C 2.309 178.597 176.300 -0.019 0.000 1.154 80 R CA 1.141 57.227 56.100 -0.023 0.000 0.975 80 R CB -0.561 29.729 30.300 -0.016 0.000 0.869 80 R HN 0.406 nan 8.270 nan 0.000 0.437 81 I N 0.219 120.780 120.570 -0.014 0.000 2.367 81 I HA -0.225 3.945 4.170 -0.000 0.000 0.256 81 I C 0.528 176.636 176.117 -0.015 0.000 1.132 81 I CA 1.208 62.501 61.300 -0.012 0.000 1.397 81 I CB -0.518 37.477 38.000 -0.008 0.000 1.074 81 I HN -0.143 nan 8.210 nan 0.000 0.435 82 R N 3.418 123.906 120.500 -0.021 0.000 2.853 82 R HA 0.008 4.348 4.340 -0.000 0.000 0.238 82 R C 0.005 176.294 176.300 -0.018 0.000 1.538 82 R CA 0.071 56.158 56.100 -0.021 0.000 1.166 82 R CB -0.754 29.531 30.300 -0.026 0.000 1.201 82 R HN 0.323 nan 8.270 nan 0.000 0.606 83 D N 2.104 122.495 120.400 -0.014 0.000 2.680 83 D HA -0.151 4.489 4.640 -0.000 0.000 0.245 83 D C 0.279 176.572 176.300 -0.013 0.000 1.209 83 D CA 0.927 54.920 54.000 -0.012 0.000 1.413 83 D CB -0.015 40.779 40.800 -0.010 0.000 1.144 83 D HN 0.450 nan 8.370 nan 0.000 0.499 84 N N 0.922 119.614 118.700 -0.014 0.000 2.031 84 N HA -0.110 4.630 4.740 -0.000 0.000 0.268 84 N C -0.947 174.555 175.510 -0.014 0.000 1.408 84 N CA -0.103 52.938 53.050 -0.014 0.000 1.088 84 N CB 0.235 38.713 38.487 -0.015 0.000 1.411 84 N HN -0.002 nan 8.380 nan 0.000 0.738 85 V N 3.988 123.891 119.914 -0.019 0.000 2.096 85 V HA 0.249 4.369 4.120 -0.000 0.000 0.259 85 V C 1.371 177.445 176.094 -0.034 0.000 1.420 85 V CA -0.435 61.849 62.300 -0.025 0.000 1.336 85 V CB 0.282 32.085 31.823 -0.033 0.000 1.394 85 V HN 0.173 nan 8.190 nan 0.000 0.494 86 R N 1.789 122.268 120.500 -0.034 0.000 2.293 86 R HA -0.193 4.147 4.340 -0.000 0.000 0.228 86 R C 1.092 177.362 176.300 -0.049 0.000 1.105 86 R CA 1.778 57.852 56.100 -0.043 0.000 0.860 86 R CB -0.269 29.996 30.300 -0.059 0.000 0.923 86 R HN 0.527 nan 8.270 nan 0.000 0.414 87 R N -0.264 120.188 120.500 -0.080 0.000 2.673 87 R HA 0.511 4.851 4.340 -0.000 0.000 0.281 87 R C -1.538 174.711 176.300 -0.085 0.000 0.991 87 R CA -0.450 55.610 56.100 -0.067 0.000 0.896 87 R CB 2.198 32.463 30.300 -0.057 0.000 1.201 87 R HN 0.018 nan 8.270 nan 0.000 0.457 88 V N 4.146 124.029 119.914 -0.052 0.000 2.841 88 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 88 V C -0.721 175.361 176.094 -0.021 0.000 1.090 88 V CA -0.801 61.469 62.300 -0.050 0.000 0.930 88 V CB 2.131 33.919 31.823 -0.058 0.000 1.014 88 V HN 0.839 nan 8.190 nan 0.000 0.425 89 M N 4.429 124.027 119.600 -0.004 0.000 2.274 89 M HA 0.653 5.133 4.480 -0.000 0.000 0.272 89 M C -1.956 174.367 176.300 0.039 0.000 1.053 89 M CA -0.226 55.086 55.300 0.020 0.000 0.978 89 M CB 1.861 34.487 32.600 0.043 0.000 1.836 89 M HN 0.470 nan 8.290 nan 0.000 0.484 90 V N 4.244 124.170 119.914 0.020 0.000 3.406 90 V HA 0.860 4.980 4.120 -0.000 0.000 0.305 90 V C 0.171 176.306 176.094 0.070 0.000 1.136 90 V CA -0.236 62.084 62.300 0.033 0.000 1.011 90 V CB 1.526 33.320 31.823 -0.049 0.000 1.221 90 V HN 0.866 nan 8.190 nan 0.000 0.454 91 V N -1.989 117.998 119.914 0.123 0.000 4.318 91 V HA 0.723 4.843 4.120 -0.000 0.000 0.317 91 V C -1.374 174.899 176.094 0.297 0.000 1.676 91 V CA -0.898 61.501 62.300 0.166 0.000 0.863 91 V CB 1.469 33.390 31.823 0.164 0.000 1.083 91 V HN 0.682 nan 8.190 nan 0.000 0.468 92 K N 0.733 121.278 120.400 0.242 0.000 2.615 92 K HA 0.665 4.985 4.320 -0.000 0.000 0.249 92 K C -0.976 175.698 176.600 0.123 0.000 0.977 92 K CA 0.004 56.415 56.287 0.206 0.000 0.833 92 K CB 1.975 34.565 32.500 0.149 0.000 1.208 92 K HN 0.831 nan 8.250 nan 0.000 0.443 93 S N 3.694 119.442 115.700 0.081 0.000 2.466 93 S HA 0.112 4.582 4.470 -0.000 0.000 0.286 93 S C -0.602 174.032 174.600 0.056 0.000 1.221 93 S CA -0.272 57.981 58.200 0.090 0.000 1.091 93 S CB 0.101 63.341 63.200 0.068 0.000 0.956 93 S HN 0.430 nan 8.310 nan 0.000 0.501 94 Q N 1.902 121.746 119.800 0.074 0.000 2.337 94 Q HA 0.267 4.607 4.340 -0.000 0.000 0.266 94 Q C -0.721 175.319 176.000 0.067 0.000 1.023 94 Q CA -0.707 55.130 55.803 0.057 0.000 0.829 94 Q CB 1.656 30.426 28.738 0.053 0.000 1.306 94 Q HN 0.565 nan 8.270 nan 0.000 0.449 95 E N 4.634 124.869 120.200 0.058 0.000 2.734 95 E HA -0.040 4.310 4.350 -0.000 0.000 0.235 95 E C -1.878 174.781 176.600 0.099 0.000 1.107 95 E CA -0.698 55.743 56.400 0.069 0.000 0.951 95 E CB -0.394 29.344 29.700 0.063 0.000 0.955 95 E HN 0.313 nan 8.360 nan 0.000 0.515 96 P HA -0.141 nan 4.420 nan 0.000 0.261 96 P C -0.746 176.656 177.300 0.170 0.000 1.165 96 P CA 0.477 63.643 63.100 0.110 0.000 0.759 96 P CB 0.364 32.102 31.700 0.062 0.000 0.772 97 F N 3.477 123.431 119.950 0.006 0.000 2.440 97 F HA 0.567 5.094 4.527 0.000 0.000 0.328 97 F C 0.060 175.860 175.800 -0.000 0.000 1.070 97 F CA -0.700 57.303 58.000 0.004 0.000 1.011 97 F CB 0.923 39.926 39.000 0.005 0.000 1.226 97 F HN 0.215 nan 8.300 nan 0.000 0.491 98 L N 2.188 123.033 121.223 -0.631 0.000 2.332 98 L HA 0.951 5.291 4.340 -0.000 0.000 0.242 98 L C -1.334 175.265 176.870 -0.453 0.000 1.127 98 L CA -1.530 53.079 54.840 -0.384 0.000 0.948 98 L CB 1.543 43.459 42.059 -0.239 0.000 1.553 98 L HN 0.606 nan 8.230 nan 0.000 0.419 99 A N 0.889 123.566 122.820 -0.238 0.000 2.511 99 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 99 A C -0.934 176.587 177.584 -0.105 0.000 1.045 99 A CA -0.357 51.576 52.037 -0.173 0.000 0.870 99 A CB 0.755 19.684 19.000 -0.119 0.000 1.361 99 A HN 0.734 nan 8.150 nan 0.000 0.396 100 N N -0.386 118.259 118.700 -0.092 0.000 3.741 100 N HA -0.090 4.650 4.740 -0.000 0.000 0.259 100 N C 0.100 175.574 175.510 -0.060 0.000 1.060 100 N CA 0.672 53.685 53.050 -0.063 0.000 0.673 100 N CB -1.105 37.352 38.487 -0.049 0.000 1.261 100 N HN 1.607 nan 8.380 nan 0.000 0.602 101 A N 0.000 122.781 122.820 -0.065 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 101 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486