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 3hz2_1_C DATA FIRST_RESID 1 DATA SEQUENCE NAAEVIVYEH VNFGGKSFDA TSDQPGAGDN LNDKISSIKV KSGTWRFYEY DATA SEQUENCE INYGGRYWDL GPGEYSSVES AGIPDNSISS FRQI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.538 175.510 0.047 0.000 1.280 1 N CA 0.000 53.071 53.050 0.035 0.000 0.885 1 N CB 0.000 38.511 38.487 0.040 0.000 1.341 2 A N 1.539 124.387 122.820 0.048 0.000 2.406 2 A HA 0.234 4.545 4.320 -0.015 0.000 0.675 2 A C 0.399 178.051 177.584 0.113 0.000 0.167 2 A CA 0.262 52.336 52.037 0.063 0.000 0.098 2 A CB -1.432 17.603 19.000 0.058 0.000 3.910 2 A HN 1.006 nan 8.150 nan 0.000 0.539 3 A N 2.400 125.296 122.820 0.127 0.000 2.561 3 A HA 0.500 4.811 4.320 -0.015 0.000 0.234 3 A C 0.590 178.455 177.584 0.468 0.000 1.055 3 A CA 1.493 53.690 52.037 0.265 0.000 0.756 3 A CB 0.189 19.229 19.000 0.066 0.000 0.986 3 A HN 1.878 nan 8.150 nan 0.000 0.505 4 E N 0.746 121.278 120.200 0.554 0.000 2.354 4 E HA 0.524 4.865 4.350 -0.015 0.000 0.283 4 E C -2.141 174.438 176.600 -0.034 0.000 0.938 4 E CA -0.544 56.018 56.400 0.270 0.000 0.777 4 E CB 1.971 31.739 29.700 0.114 0.000 1.222 4 E HN 0.867 nan 8.360 nan 0.000 0.423 5 V N 5.545 125.192 119.914 -0.447 0.000 2.932 5 V HA 0.585 4.696 4.120 -0.015 0.000 0.307 5 V C -1.528 174.330 176.094 -0.393 0.000 1.147 5 V CA -0.539 61.419 62.300 -0.571 0.000 0.951 5 V CB 1.796 32.871 31.823 -1.247 0.000 1.031 5 V HN 0.693 nan 8.190 nan 0.000 0.426 6 I N 6.766 127.192 120.570 -0.239 0.000 2.406 6 I HA 0.581 4.742 4.170 -0.015 0.000 0.290 6 I C -0.268 175.703 176.117 -0.243 0.000 0.999 6 I CA -1.019 60.122 61.300 -0.266 0.000 1.124 6 I CB 1.889 39.752 38.000 -0.228 0.000 1.289 6 I HN 0.556 nan 8.210 nan 0.000 0.441 7 V N 3.410 123.145 119.914 -0.298 0.000 2.630 7 V HA 0.595 4.706 4.120 -0.015 0.000 0.305 7 V C -1.204 174.711 176.094 -0.298 0.000 1.046 7 V CA -0.585 61.623 62.300 -0.152 0.000 0.934 7 V CB 1.394 33.188 31.823 -0.048 0.000 1.003 7 V HN 0.523 nan 8.190 nan 0.000 0.451 8 Y N 0.772 121.102 120.300 0.050 0.000 2.499 8 Y HA 0.471 5.012 4.550 -0.015 0.000 0.347 8 Y C 1.215 177.099 175.900 -0.026 0.000 0.987 8 Y CA -0.700 57.423 58.100 0.038 0.000 1.044 8 Y CB 2.141 40.658 38.460 0.096 0.000 1.245 8 Y HN 0.841 nan 8.280 nan 0.000 0.461 9 E N 0.915 121.141 120.200 0.043 0.000 2.051 9 E HA -0.135 4.206 4.350 -0.015 0.000 0.192 9 E C -0.232 176.323 176.600 -0.074 0.000 0.991 9 E CA 1.116 57.448 56.400 -0.113 0.000 0.799 9 E CB 0.161 29.657 29.700 -0.340 0.000 0.748 9 E HN 0.593 nan 8.360 nan 0.000 0.449 10 H N -0.292 118.821 119.070 0.072 0.000 2.595 10 H HA 0.234 4.781 4.556 -0.015 0.000 0.346 10 H C 0.054 175.336 175.328 -0.077 0.000 1.181 10 H CA -0.502 55.544 56.048 -0.003 0.000 1.242 10 H CB 1.126 30.884 29.762 -0.007 0.000 1.652 10 H HN 0.032 nan 8.280 nan 0.000 0.548 11 V N -0.872 119.049 119.914 0.012 0.000 3.237 11 V HA 0.066 4.177 4.120 -0.015 0.000 0.305 11 V C 0.786 176.710 176.094 -0.283 0.000 1.096 11 V CA -0.368 61.830 62.300 -0.169 0.000 1.130 11 V CB -0.005 31.727 31.823 -0.152 0.000 1.048 11 V HN 1.036 nan 8.190 nan 0.000 0.484 12 N N 0.886 119.234 118.700 -0.586 0.000 2.747 12 N HA -0.212 4.519 4.740 -0.015 0.000 0.249 12 N C -0.511 174.607 175.510 -0.654 0.000 1.107 12 N CA 0.756 53.372 53.050 -0.723 0.000 0.707 12 N CB -1.055 37.258 38.487 -0.290 0.000 1.054 12 N HN 0.950 nan 8.380 nan 0.000 0.555 13 F N -3.531 116.224 119.950 -0.324 0.000 3.074 13 F HA -0.242 4.276 4.527 -0.016 0.000 0.287 13 F C 1.192 176.840 175.800 -0.252 0.000 0.932 13 F CA 0.391 57.954 58.000 -0.727 0.000 0.995 13 F CB -1.948 36.434 39.000 -1.029 0.000 0.966 13 F HN 0.223 nan 8.300 nan 0.000 0.721 14 G N -0.347 108.491 108.800 0.063 0.000 2.521 14 G HA2 0.754 4.705 3.960 -0.015 0.000 0.323 14 G HA3 0.754 4.705 3.960 -0.015 0.000 0.323 14 G C 0.483 175.453 174.900 0.117 0.000 1.211 14 G CA 0.190 45.396 45.100 0.176 0.000 0.979 14 G HN 1.190 nan 8.290 nan 0.000 0.490 15 G N -0.320 108.531 108.800 0.085 0.000 2.598 15 G HA2 -0.059 3.892 3.960 -0.015 0.000 0.244 15 G HA3 -0.059 3.892 3.960 -0.015 0.000 0.244 15 G C 0.204 175.071 174.900 -0.054 0.000 1.302 15 G CA 0.445 45.432 45.100 -0.190 0.000 0.903 15 G HN 1.077 nan 8.290 nan 0.000 0.575 16 K N 0.638 120.972 120.400 -0.111 0.000 2.436 16 K HA 0.529 4.840 4.320 -0.015 0.000 0.275 16 K C 0.630 177.224 176.600 -0.009 0.000 0.999 16 K CA 0.833 57.104 56.287 -0.028 0.000 0.980 16 K CB 0.371 32.852 32.500 -0.033 0.000 0.919 16 K HN 1.500 nan 8.250 nan 0.000 0.484 17 S N 2.858 118.551 115.700 -0.012 0.000 2.599 17 S HA 0.740 5.201 4.470 -0.015 0.000 0.287 17 S C -1.348 173.248 174.600 -0.007 0.000 1.105 17 S CA -0.955 57.158 58.200 -0.144 0.000 0.899 17 S CB 1.024 64.035 63.200 -0.315 0.000 1.100 17 S HN 0.473 nan 8.310 nan 0.000 0.482 18 F N 1.459 121.265 119.950 -0.240 0.000 2.585 18 F HA 0.515 5.035 4.527 -0.011 0.000 0.319 18 F C -1.383 174.334 175.800 -0.139 0.000 1.165 18 F CA -0.791 57.139 58.000 -0.116 0.000 0.949 18 F CB 1.795 40.788 39.000 -0.011 0.000 1.218 18 F HN 0.795 nan 8.300 nan 0.000 0.453 19 D N 4.926 124.890 120.400 -0.726 0.000 2.396 19 D HA 0.578 5.209 4.640 -0.015 0.000 0.225 19 D C -0.912 174.918 176.300 -0.784 0.000 1.121 19 D CA -0.015 53.643 54.000 -0.570 0.000 0.853 19 D CB 1.157 41.744 40.800 -0.356 0.000 1.043 19 D HN 0.706 nan 8.370 nan 0.000 0.500 20 A N 2.807 125.342 122.820 -0.474 0.000 2.305 20 A HA 0.543 4.854 4.320 -0.015 0.000 0.322 20 A C 0.799 178.369 177.584 -0.024 0.000 1.187 20 A CA -0.484 51.433 52.037 -0.201 0.000 0.825 20 A CB 1.004 20.151 19.000 0.245 0.000 1.164 20 A HN 0.640 nan 8.150 nan 0.000 0.498 21 T N -1.764 112.870 114.554 0.133 0.000 3.043 21 T HA 0.366 4.707 4.350 -0.015 0.000 0.272 21 T C 0.448 175.362 174.700 0.356 0.000 0.990 21 T CA 0.526 62.782 62.100 0.259 0.000 0.897 21 T CB -0.590 68.350 68.868 0.121 0.000 1.111 21 T HN 1.171 nan 8.240 nan 0.000 0.529 22 S N 0.308 116.239 115.700 0.385 0.000 2.627 22 S HA 0.643 5.104 4.470 -0.015 0.000 0.283 22 S C -1.613 173.224 174.600 0.396 0.000 1.127 22 S CA -0.938 57.447 58.200 0.308 0.000 0.863 22 S CB 1.480 64.790 63.200 0.183 0.000 1.121 22 S HN 0.037 nan 8.310 nan 0.000 0.479 23 D N 1.841 122.393 120.400 0.253 0.000 2.423 23 D HA 0.235 4.866 4.640 -0.015 0.000 0.238 23 D C -0.296 176.087 176.300 0.139 0.000 1.142 23 D CA 0.439 54.583 54.000 0.240 0.000 0.884 23 D CB 0.263 41.138 40.800 0.125 0.000 1.199 23 D HN 0.373 nan 8.370 nan 0.000 0.438 24 Q N 2.221 122.000 119.800 -0.035 0.000 2.454 24 Q HA 0.208 4.539 4.340 -0.015 0.000 0.255 24 Q C -1.934 173.902 176.000 -0.274 0.000 1.034 24 Q CA -1.650 53.972 55.803 -0.302 0.000 0.736 24 Q CB 2.046 30.251 28.738 -0.887 0.000 1.210 24 Q HN 0.281 nan 8.270 nan 0.000 0.500 25 P HA -0.044 nan 4.420 nan 0.000 0.234 25 P C 0.609 177.680 177.300 -0.381 0.000 1.167 25 P CA 0.719 63.501 63.100 -0.529 0.000 0.763 25 P CB 0.432 31.892 31.700 -0.399 0.000 0.835 26 G N -1.125 107.511 108.800 -0.273 0.000 3.695 26 G HA2 0.393 4.344 3.960 -0.015 0.000 0.277 26 G HA3 0.393 4.344 3.960 -0.015 0.000 0.277 26 G C 0.642 175.447 174.900 -0.159 0.000 1.001 26 G CA 0.408 45.394 45.100 -0.189 0.000 0.837 26 G HN 0.241 nan 8.290 nan 0.000 0.492 27 A N -1.459 121.219 122.820 -0.237 0.000 2.945 27 A HA 0.339 4.650 4.320 -0.015 0.000 0.251 27 A C 1.835 179.355 177.584 -0.107 0.000 1.355 27 A CA 1.608 53.586 52.037 -0.099 0.000 0.905 27 A CB -1.493 17.623 19.000 0.195 0.000 1.104 27 A HN 2.527 nan 8.150 nan 0.000 0.733 28 G N -1.492 107.062 108.800 -0.411 0.000 2.548 28 G HA2 0.209 4.160 3.960 -0.015 0.000 0.208 28 G HA3 0.209 4.160 3.960 -0.015 0.000 0.208 28 G C -0.897 173.605 174.900 -0.663 0.000 1.308 28 G CA 0.040 44.626 45.100 -0.856 0.000 0.924 28 G HN 1.003 nan 8.290 nan 0.000 0.540 29 D N 1.623 121.553 120.400 -0.784 0.000 2.347 29 D HA 0.443 5.074 4.640 -0.015 0.000 0.235 29 D C 0.923 177.117 176.300 -0.176 0.000 1.149 29 D CA -0.020 53.771 54.000 -0.349 0.000 0.850 29 D CB 0.795 41.460 40.800 -0.225 0.000 1.061 29 D HN 0.601 nan 8.370 nan 0.000 0.487 30 N N 1.331 119.959 118.700 -0.119 0.000 2.725 30 N HA -0.200 4.531 4.740 -0.015 0.000 0.249 30 N C 0.063 175.550 175.510 -0.039 0.000 1.103 30 N CA 0.419 53.433 53.050 -0.060 0.000 0.707 30 N CB -0.842 37.623 38.487 -0.037 0.000 1.043 30 N HN 0.480 nan 8.380 nan 0.000 0.553 31 L N -1.453 119.744 121.223 -0.043 0.000 2.906 31 L HA 0.234 4.565 4.340 -0.015 0.000 0.255 31 L C 0.658 177.556 176.870 0.047 0.000 1.166 31 L CA -0.442 54.404 54.840 0.010 0.000 0.977 31 L CB 0.103 42.186 42.059 0.039 0.000 1.313 31 L HN 0.191 nan 8.230 nan 0.000 0.549 32 N N 1.241 119.957 118.700 0.027 0.000 2.454 32 N HA -0.070 4.661 4.740 -0.015 0.000 0.260 32 N C 0.081 175.630 175.510 0.065 0.000 1.218 32 N CA 0.712 53.795 53.050 0.056 0.000 0.904 32 N CB 0.287 38.791 38.487 0.027 0.000 1.065 32 N HN 0.062 nan 8.380 nan 0.000 0.462 33 D N 1.748 122.203 120.400 0.093 0.000 2.772 33 D HA -0.195 4.436 4.640 -0.015 0.000 0.233 33 D C 0.003 176.339 176.300 0.061 0.000 1.143 33 D CA 0.926 54.975 54.000 0.082 0.000 0.700 33 D CB -0.567 40.279 40.800 0.076 0.000 1.076 33 D HN 0.766 nan 8.370 nan 0.000 0.430 34 K N -0.932 119.503 120.400 0.059 0.000 2.574 34 K HA 0.222 4.533 4.320 -0.015 0.000 0.215 34 K C 0.871 177.494 176.600 0.040 0.000 1.485 34 K CA -0.351 55.963 56.287 0.046 0.000 1.006 34 K CB 1.078 33.598 32.500 0.034 0.000 1.254 34 K HN 0.093 nan 8.250 nan 0.000 0.580 35 I N 1.986 122.584 120.570 0.046 0.000 2.741 35 I HA -0.125 4.036 4.170 -0.015 0.000 0.288 35 I C 0.724 176.830 176.117 -0.017 0.000 1.192 35 I CA 0.622 61.938 61.300 0.026 0.000 1.426 35 I CB 0.883 38.900 38.000 0.028 0.000 1.367 35 I HN 0.107 nan 8.210 nan 0.000 0.563 36 S N 2.574 118.271 115.700 -0.005 0.000 2.589 36 S HA 0.134 4.595 4.470 -0.015 0.000 0.235 36 S C 0.107 174.659 174.600 -0.081 0.000 1.051 36 S CA -0.214 57.960 58.200 -0.044 0.000 0.978 36 S CB 0.464 63.661 63.200 -0.005 0.000 0.929 36 S HN 0.812 nan 8.310 nan 0.000 0.523 37 S N 0.693 116.378 115.700 -0.024 0.000 2.556 37 S HA 0.831 5.292 4.470 -0.015 0.000 0.271 37 S C -1.162 173.562 174.600 0.206 0.000 1.135 37 S CA -0.797 57.378 58.200 -0.041 0.000 0.858 37 S CB 1.723 64.704 63.200 -0.365 0.000 1.114 37 S HN 0.184 nan 8.310 nan 0.000 0.468 38 I N 0.443 121.189 120.570 0.294 0.000 2.827 38 I HA 0.481 4.642 4.170 -0.015 0.000 0.298 38 I C -1.115 175.276 176.117 0.457 0.000 1.235 38 I CA -0.751 60.736 61.300 0.312 0.000 1.021 38 I CB 2.740 40.690 38.000 -0.083 0.000 1.259 38 I HN 0.583 nan 8.210 nan 0.000 0.427 39 K N 4.244 124.839 120.400 0.326 0.000 2.559 39 K HA 0.484 4.795 4.320 -0.015 0.000 0.249 39 K C -1.316 175.351 176.600 0.111 0.000 0.958 39 K CA -0.591 55.804 56.287 0.180 0.000 0.901 39 K CB 2.411 34.933 32.500 0.037 0.000 1.124 39 K HN 0.251 nan 8.250 nan 0.000 0.437 40 V N 5.176 125.203 119.914 0.187 0.000 2.356 40 V HA 0.049 4.160 4.120 -0.015 0.000 0.258 40 V C 1.043 177.216 176.094 0.131 0.000 1.065 40 V CA -0.268 62.127 62.300 0.160 0.000 0.935 40 V CB 0.655 32.675 31.823 0.328 0.000 1.061 40 V HN 0.613 nan 8.190 nan 0.000 0.484 41 K N 2.695 123.143 120.400 0.080 0.000 2.103 41 K HA 0.049 4.360 4.320 -0.015 0.000 0.204 41 K C 0.761 177.431 176.600 0.116 0.000 1.052 41 K CA 0.847 57.177 56.287 0.071 0.000 0.945 41 K CB 0.080 32.602 32.500 0.037 0.000 0.722 41 K HN 0.791 nan 8.250 nan 0.000 0.443 42 S N -1.856 113.962 115.700 0.197 0.000 2.552 42 S HA 0.604 5.065 4.470 -0.015 0.000 0.272 42 S C -0.063 174.726 174.600 0.315 0.000 1.150 42 S CA -0.434 57.889 58.200 0.205 0.000 0.849 42 S CB 2.014 65.302 63.200 0.148 0.000 1.113 42 S HN 0.495 nan 8.310 nan 0.000 0.458 43 G N 0.816 109.735 108.800 0.197 0.000 2.796 43 G HA2 0.129 4.080 3.960 -0.015 0.000 0.571 43 G HA3 0.129 4.080 3.960 -0.015 0.000 0.571 43 G C -0.575 174.423 174.900 0.164 0.000 1.370 43 G CA -0.378 44.789 45.100 0.112 0.000 0.856 43 G HN 1.418 nan 8.290 nan 0.000 0.538 44 T N 0.614 115.159 114.554 -0.015 0.000 2.797 44 T HA 0.602 4.943 4.350 -0.015 0.000 0.279 44 T C -0.812 173.829 174.700 -0.098 0.000 0.991 44 T CA 0.015 62.157 62.100 0.070 0.000 0.979 44 T CB 1.107 69.993 68.868 0.030 0.000 0.943 44 T HN 0.559 nan 8.240 nan 0.000 0.444 45 W N 1.958 123.282 121.300 0.039 0.000 2.736 45 W HA 0.625 5.275 4.660 -0.017 0.000 0.335 45 W C 0.222 176.631 176.519 -0.183 0.000 1.059 45 W CA -1.095 56.184 57.345 -0.110 0.000 1.226 45 W CB 1.221 30.555 29.460 -0.210 0.000 1.416 45 W HN 0.407 nan 8.180 nan 0.000 0.505 46 R N 2.599 123.053 120.500 -0.077 0.000 2.338 46 R HA 0.613 4.944 4.340 -0.015 0.000 0.317 46 R C -1.579 174.621 176.300 -0.166 0.000 0.968 46 R CA -0.497 55.564 56.100 -0.065 0.000 0.849 46 R CB 0.580 30.799 30.300 -0.136 0.000 1.128 46 R HN 0.383 nan 8.270 nan 0.000 0.448 47 F N 3.970 124.073 119.950 0.256 0.000 2.458 47 F HA 0.407 4.924 4.527 -0.016 0.000 0.336 47 F C -0.601 175.391 175.800 0.321 0.000 1.114 47 F CA -0.600 57.635 58.000 0.392 0.000 0.987 47 F CB 1.133 40.324 39.000 0.318 0.000 1.130 47 F HN 0.400 nan 8.300 nan 0.000 0.458 48 Y N 0.851 121.484 120.300 0.554 0.000 2.457 48 Y HA 0.230 4.772 4.550 -0.014 0.000 0.333 48 Y C 1.401 177.514 175.900 0.355 0.000 1.119 48 Y CA -0.852 57.484 58.100 0.394 0.000 1.143 48 Y CB 1.494 40.140 38.460 0.309 0.000 1.230 48 Y HN 0.689 nan 8.280 nan 0.000 0.469 49 E N 0.538 120.946 120.200 0.346 0.000 2.435 49 E HA -0.017 4.324 4.350 -0.015 0.000 0.195 49 E C -0.815 175.855 176.600 0.117 0.000 1.029 49 E CA 0.736 57.232 56.400 0.160 0.000 0.865 49 E CB 0.167 29.825 29.700 -0.071 0.000 0.833 49 E HN 0.632 nan 8.360 nan 0.000 0.510 50 Y N 0.754 121.211 120.300 0.262 0.000 2.570 50 Y HA 0.376 4.922 4.550 -0.006 0.000 0.345 50 Y C 0.716 176.646 175.900 0.050 0.000 1.014 50 Y CA -2.011 56.167 58.100 0.130 0.000 1.063 50 Y CB 1.349 39.862 38.460 0.090 0.000 1.272 50 Y HN -0.095 nan 8.280 nan 0.000 0.477 51 I N -0.464 120.197 120.570 0.152 0.000 3.112 51 I HA 0.076 4.237 4.170 -0.015 0.000 0.284 51 I C 0.060 176.069 176.117 -0.179 0.000 1.227 51 I CA -0.465 60.806 61.300 -0.047 0.000 1.369 51 I CB 0.201 38.158 38.000 -0.070 0.000 1.376 51 I HN 0.766 nan 8.210 nan 0.000 0.608 52 N N 2.957 121.396 118.700 -0.435 0.000 2.735 52 N HA -0.293 4.438 4.740 -0.015 0.000 0.248 52 N C -0.743 174.416 175.510 -0.584 0.000 1.083 52 N CA 1.426 54.126 53.050 -0.584 0.000 0.703 52 N CB -1.677 36.653 38.487 -0.262 0.000 1.005 52 N HN 0.912 nan 8.380 nan 0.000 0.550 53 Y N -3.289 116.817 120.300 -0.323 0.000 3.168 53 Y HA -0.251 4.293 4.550 -0.010 0.000 0.207 53 Y C 1.323 176.758 175.900 -0.776 0.000 1.280 53 Y CA 0.396 57.912 58.100 -0.973 0.000 1.235 53 Y CB -1.672 36.148 38.460 -1.067 0.000 1.370 53 Y HN 0.360 nan 8.280 nan 0.000 0.537 54 G N -0.230 108.508 108.800 -0.104 0.000 2.461 54 G HA2 0.707 4.658 3.960 -0.015 0.000 0.329 54 G HA3 0.707 4.658 3.960 -0.015 0.000 0.329 54 G C 0.470 175.549 174.900 0.298 0.000 1.170 54 G CA 0.190 45.391 45.100 0.167 0.000 0.935 54 G HN 1.116 nan 8.290 nan 0.000 0.492 55 G N -0.118 108.853 108.800 0.285 0.000 2.645 55 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.239 55 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.239 55 G C 0.236 175.167 174.900 0.051 0.000 1.331 55 G CA -0.113 44.976 45.100 -0.019 0.000 0.890 55 G HN 0.842 nan 8.290 nan 0.000 0.572 56 R N -0.381 120.000 120.500 -0.198 0.000 2.738 56 R HA 0.537 4.868 4.340 -0.015 0.000 0.268 56 R C 0.182 176.134 176.300 -0.581 0.000 1.062 56 R CA 0.760 56.600 56.100 -0.433 0.000 1.158 56 R CB 0.305 30.244 30.300 -0.603 0.000 1.046 56 R HN 0.788 nan 8.270 nan 0.000 0.493 57 Y N -2.094 117.600 120.300 -1.010 0.000 2.615 57 Y HA 0.639 5.179 4.550 -0.016 0.000 0.341 57 Y C -1.518 173.763 175.900 -1.033 0.000 1.089 57 Y CA -1.514 56.014 58.100 -0.954 0.000 1.049 57 Y CB 1.498 39.340 38.460 -1.029 0.000 1.296 57 Y HN 0.401 nan 8.280 nan 0.000 0.470 58 W N 1.410 122.750 121.300 0.068 0.000 2.957 58 W HA 0.307 4.957 4.660 -0.018 0.000 0.336 58 W C -1.659 174.977 176.519 0.195 0.000 1.087 58 W CA -0.705 56.677 57.345 0.063 0.000 1.235 58 W CB 2.556 32.024 29.460 0.013 0.000 1.399 58 W HN 0.553 nan 8.180 nan 0.000 0.480 59 D N 3.460 124.056 120.400 0.327 0.000 2.280 59 D HA 0.496 5.127 4.640 -0.015 0.000 0.236 59 D C -0.339 176.114 176.300 0.256 0.000 1.082 59 D CA -0.213 53.952 54.000 0.276 0.000 0.834 59 D CB 2.120 43.029 40.800 0.181 0.000 1.100 59 D HN 0.079 nan 8.370 nan 0.000 0.486 60 L N 1.646 123.060 121.223 0.317 0.000 2.333 60 L HA 0.572 4.903 4.340 -0.015 0.000 0.280 60 L C 1.036 178.093 176.870 0.312 0.000 1.004 60 L CA -0.834 54.141 54.840 0.226 0.000 0.820 60 L CB 2.033 44.095 42.059 0.004 0.000 1.247 60 L HN 0.310 nan 8.230 nan 0.000 0.416 61 G N 2.494 111.473 108.800 0.298 0.000 2.537 61 G HA2 0.531 4.482 3.960 -0.015 0.000 0.297 61 G HA3 0.531 4.482 3.960 -0.015 0.000 0.297 61 G C -2.703 172.391 174.900 0.323 0.000 1.310 61 G CA -1.491 43.775 45.100 0.276 0.000 1.027 61 G HN 0.326 nan 8.290 nan 0.000 0.505 62 P HA 0.346 nan 4.420 nan 0.000 0.261 62 P C 0.470 177.858 177.300 0.146 0.000 1.173 62 P CA 1.350 64.566 63.100 0.193 0.000 0.760 62 P CB 0.797 32.575 31.700 0.130 0.000 0.783 63 G N 1.971 110.831 108.800 0.101 0.000 2.369 63 G HA2 0.138 4.089 3.960 -0.015 0.000 0.293 63 G HA3 0.138 4.089 3.960 -0.015 0.000 0.293 63 G C -1.913 172.872 174.900 -0.191 0.000 1.301 63 G CA -0.738 44.307 45.100 -0.092 0.000 0.913 63 G HN 0.401 nan 8.290 nan 0.000 0.540 64 E N -0.647 119.304 120.200 -0.416 0.000 2.238 64 E HA 0.557 4.898 4.350 -0.015 0.000 0.267 64 E C -1.669 174.627 176.600 -0.507 0.000 0.887 64 E CA -0.699 55.547 56.400 -0.257 0.000 0.769 64 E CB 2.442 32.082 29.700 -0.100 0.000 1.187 64 E HN 0.420 nan 8.360 nan 0.000 0.416 65 Y N 0.766 121.173 120.300 0.179 0.000 2.646 65 Y HA 0.080 4.621 4.550 -0.014 0.000 0.334 65 Y C 1.216 177.091 175.900 -0.042 0.000 1.004 65 Y CA -0.741 57.389 58.100 0.049 0.000 1.301 65 Y CB 1.274 39.713 38.460 -0.035 0.000 1.093 65 Y HN 0.544 nan 8.280 nan 0.000 0.530 66 S N -0.287 115.366 115.700 -0.078 0.000 2.465 66 S HA -0.087 4.374 4.470 -0.015 0.000 0.241 66 S C 0.752 175.129 174.600 -0.371 0.000 1.000 66 S CA 0.857 58.753 58.200 -0.507 0.000 0.964 66 S CB 0.071 63.059 63.200 -0.353 0.000 0.763 66 S HN 0.435 nan 8.310 nan 0.000 0.512 67 S N -0.037 115.563 115.700 -0.166 0.000 2.614 67 S HA 0.424 4.885 4.470 -0.015 0.000 0.275 67 S C 0.655 175.194 174.600 -0.101 0.000 1.161 67 S CA -0.350 57.767 58.200 -0.140 0.000 0.969 67 S CB 1.631 64.758 63.200 -0.121 0.000 1.059 67 S HN 0.519 nan 8.310 nan 0.000 0.482 68 V N 2.935 122.759 119.914 -0.150 0.000 2.568 68 V HA -0.071 4.040 4.120 -0.015 0.000 0.253 68 V C 1.867 177.815 176.094 -0.244 0.000 1.072 68 V CA 1.952 64.113 62.300 -0.232 0.000 1.084 68 V CB -1.099 30.544 31.823 -0.300 0.000 0.676 68 V HN 0.903 nan 8.190 nan 0.000 0.469 69 E N 1.944 122.031 120.200 -0.188 0.000 2.204 69 E HA -0.166 4.175 4.350 -0.015 0.000 0.195 69 E C 2.377 178.903 176.600 -0.122 0.000 0.990 69 E CA 1.547 57.843 56.400 -0.174 0.000 0.821 69 E CB -0.264 29.359 29.700 -0.128 0.000 0.750 69 E HN 0.906 nan 8.360 nan 0.000 0.477 70 S N 0.468 116.125 115.700 -0.073 0.000 2.474 70 S HA 0.000 4.461 4.470 -0.015 0.000 0.235 70 S C 1.867 176.477 174.600 0.016 0.000 0.997 70 S CA 0.708 58.902 58.200 -0.010 0.000 0.949 70 S CB 0.183 63.402 63.200 0.031 0.000 0.766 70 S HN 0.236 nan 8.310 nan 0.000 0.517 71 A N 0.321 123.105 122.820 -0.060 0.000 2.345 71 A HA 0.639 4.950 4.320 -0.015 0.000 0.225 71 A C 1.598 179.067 177.584 -0.192 0.000 1.243 71 A CA 0.262 52.227 52.037 -0.119 0.000 0.875 71 A CB -0.943 17.839 19.000 -0.363 0.000 0.929 71 A HN 1.444 nan 8.150 nan 0.000 0.502 72 G N -0.468 108.212 108.800 -0.199 0.000 2.148 72 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.254 72 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.254 72 G C 0.069 174.613 174.900 -0.593 0.000 0.981 72 G CA 0.465 45.429 45.100 -0.227 0.000 0.670 72 G HN 0.515 nan 8.290 nan 0.000 0.528 73 I N 1.349 121.461 120.570 -0.763 0.000 2.353 73 I HA 0.315 4.476 4.170 -0.015 0.000 0.293 73 I C -1.975 173.762 176.117 -0.634 0.000 0.992 73 I CA -2.528 58.084 61.300 -1.147 0.000 1.268 73 I CB 1.631 39.036 38.000 -0.992 0.000 1.387 73 I HN -0.163 nan 8.210 nan 0.000 0.478 74 P HA 0.011 nan 4.420 nan 0.000 0.269 74 P C -0.762 176.411 177.300 -0.211 0.000 1.209 74 P CA -0.142 62.803 63.100 -0.258 0.000 0.776 74 P CB 0.472 32.086 31.700 -0.143 0.000 0.876 75 D N 2.345 122.664 120.400 -0.135 0.000 2.399 75 D HA 0.009 4.640 4.640 -0.015 0.000 0.241 75 D C 0.250 176.519 176.300 -0.051 0.000 1.133 75 D CA 0.485 54.426 54.000 -0.097 0.000 0.890 75 D CB -0.145 40.613 40.800 -0.070 0.000 1.201 75 D HN 0.276 nan 8.370 nan 0.000 0.432 76 N N 1.353 120.036 118.700 -0.028 0.000 2.716 76 N HA -0.208 4.523 4.740 -0.015 0.000 0.250 76 N C 0.077 175.606 175.510 0.032 0.000 1.033 76 N CA 1.186 54.243 53.050 0.012 0.000 0.727 76 N CB -1.527 36.974 38.487 0.024 0.000 0.950 76 N HN 0.399 nan 8.380 nan 0.000 0.541 77 S N -2.235 113.479 115.700 0.024 0.000 2.649 77 S HA 0.282 4.743 4.470 -0.015 0.000 0.246 77 S C 0.541 175.225 174.600 0.141 0.000 1.057 77 S CA -0.464 57.780 58.200 0.074 0.000 1.051 77 S CB 0.685 63.908 63.200 0.038 0.000 1.018 77 S HN 0.281 nan 8.310 nan 0.000 0.569 78 I N 2.786 123.439 120.570 0.138 0.000 2.618 78 I HA 0.142 4.303 4.170 -0.015 0.000 0.284 78 I C 0.643 176.928 176.117 0.279 0.000 1.146 78 I CA 0.096 61.556 61.300 0.267 0.000 1.425 78 I CB 1.240 39.414 38.000 0.289 0.000 1.383 78 I HN 0.237 nan 8.210 nan 0.000 0.562 79 S N 2.629 118.521 115.700 0.321 0.000 2.687 79 S HA 0.161 4.622 4.470 -0.015 0.000 0.247 79 S C -0.153 174.554 174.600 0.179 0.000 1.050 79 S CA -0.187 58.151 58.200 0.231 0.000 1.063 79 S CB 0.399 63.735 63.200 0.226 0.000 1.039 79 S HN 0.839 nan 8.310 nan 0.000 0.580 80 S N 1.087 116.970 115.700 0.304 0.000 2.565 80 S HA 0.760 5.221 4.470 -0.015 0.000 0.274 80 S C -1.442 173.483 174.600 0.542 0.000 1.144 80 S CA -1.061 57.247 58.200 0.180 0.000 0.849 80 S CB 1.282 64.401 63.200 -0.135 0.000 1.103 80 S HN 0.410 nan 8.310 nan 0.000 0.455 81 F N -1.039 119.180 119.950 0.448 0.000 2.665 81 F HA 0.912 5.431 4.527 -0.014 0.000 0.308 81 F C -0.869 175.172 175.800 0.401 0.000 1.112 81 F CA -1.013 57.190 58.000 0.339 0.000 0.972 81 F CB 1.319 40.272 39.000 -0.077 0.000 1.295 81 F HN 1.072 nan 8.300 nan 0.000 0.440 82 R N 1.199 121.952 120.500 0.421 0.000 2.734 82 R HA 0.557 4.888 4.340 -0.015 0.000 0.271 82 R C -1.744 174.480 176.300 -0.126 0.000 1.021 82 R CA -1.132 55.060 56.100 0.154 0.000 0.893 82 R CB 1.801 31.930 30.300 -0.285 0.000 1.244 82 R HN 0.843 nan 8.270 nan 0.000 0.464 83 Q N 1.208 120.681 119.800 -0.544 0.000 2.340 83 Q HA 0.458 4.789 4.340 -0.015 0.000 0.249 83 Q C 0.172 175.901 176.000 -0.451 0.000 0.957 83 Q CA -0.258 55.026 55.803 -0.865 0.000 0.882 83 Q CB 1.112 29.296 28.738 -0.923 0.000 1.235 83 Q HN 0.559 nan 8.270 nan 0.000 0.439 84 I N 0.000 120.342 120.570 -0.380 0.000 2.984 84 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 84 I CA 0.000 61.161 61.300 -0.231 0.000 1.566 84 I CB 0.000 37.899 38.000 -0.168 0.000 1.214 84 I HN 0.000 nan 8.210 nan 0.000 0.494