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 1jo0_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLSTKQKQF LKGLAHHLNP VVMLGGNGLT EGVLAEIENA LNHHELIKVK DATA SEQUENCE VAGADRETKQ LIINAIVRET KAAQVQTIGH ILVLYRPSEE AKIQLP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.077 0.000 1.109 2 T CA 0.000 62.139 62.100 0.065 0.000 1.349 2 T CB 0.000 68.920 68.868 0.087 0.000 0.612 3 T N 4.616 119.209 114.554 0.066 0.000 2.744 3 T HA 0.627 4.996 4.350 0.032 0.000 0.291 3 T C 0.008 174.744 174.700 0.060 0.000 0.957 3 T CA -0.486 61.646 62.100 0.054 0.000 1.002 3 T CB 0.287 69.177 68.868 0.036 0.000 0.919 3 T HN 0.344 nan 8.240 nan 0.000 0.468 4 L N 2.951 124.206 121.223 0.054 0.000 2.334 4 L HA 0.536 4.896 4.340 0.032 0.000 0.276 4 L C 0.977 177.858 176.870 0.019 0.000 1.014 4 L CA -0.979 53.884 54.840 0.037 0.000 0.815 4 L CB 1.881 43.961 42.059 0.034 0.000 1.268 4 L HN 0.680 nan 8.230 nan 0.000 0.428 5 S N 0.353 116.057 115.700 0.006 0.000 2.617 5 S HA 0.135 4.625 4.470 0.032 0.000 0.259 5 S C 1.006 175.608 174.600 0.003 0.000 1.301 5 S CA -0.267 57.934 58.200 0.002 0.000 0.984 5 S CB 1.182 64.378 63.200 -0.007 0.000 0.954 5 S HN 0.645 nan 8.310 nan 0.000 0.572 6 T N 1.669 116.225 114.554 0.004 0.000 2.708 6 T HA -0.134 4.236 4.350 0.032 0.000 0.266 6 T C 1.829 176.536 174.700 0.012 0.000 1.037 6 T CA 1.931 64.035 62.100 0.007 0.000 1.146 6 T CB -0.538 68.333 68.868 0.005 0.000 0.865 6 T HN 0.872 nan 8.240 nan 0.000 0.435 7 K N 1.299 121.704 120.400 0.008 0.000 2.097 7 K HA -0.099 4.240 4.320 0.032 0.000 0.205 7 K C 2.232 178.851 176.600 0.032 0.000 1.050 7 K CA 1.265 57.562 56.287 0.018 0.000 0.938 7 K CB -0.282 32.219 32.500 0.001 0.000 0.718 7 K HN 0.325 nan 8.250 nan 0.000 0.442 8 Q N 1.099 120.898 119.800 -0.001 0.000 2.050 8 Q HA -0.104 4.256 4.340 0.032 0.000 0.202 8 Q C 2.129 178.152 176.000 0.038 0.000 0.980 8 Q CA 1.755 57.553 55.803 -0.008 0.000 0.840 8 Q CB -0.064 28.638 28.738 -0.060 0.000 0.898 8 Q HN 0.333 nan 8.270 nan 0.000 0.424 9 K N 0.298 120.708 120.400 0.016 0.000 2.057 9 K HA -0.246 4.093 4.320 0.032 0.000 0.207 9 K C 2.183 178.800 176.600 0.028 0.000 1.049 9 K CA 1.447 57.742 56.287 0.014 0.000 0.931 9 K CB 0.016 32.524 32.500 0.013 0.000 0.714 9 K HN 0.034 nan 8.250 nan 0.000 0.440 10 Q N 0.201 120.026 119.800 0.042 0.000 2.124 10 Q HA -0.173 4.187 4.340 0.032 0.000 0.202 10 Q C 1.724 177.754 176.000 0.050 0.000 0.977 10 Q CA 1.506 57.329 55.803 0.033 0.000 0.850 10 Q CB -0.324 28.434 28.738 0.034 0.000 0.901 10 Q HN 0.318 nan 8.270 nan 0.000 0.429 11 F N 0.013 119.935 119.950 -0.047 0.000 2.095 11 F HA -0.156 4.387 4.527 0.027 0.000 0.298 11 F C 1.482 177.257 175.800 -0.042 0.000 1.104 11 F CA 1.539 59.513 58.000 -0.043 0.000 1.232 11 F CB -0.212 38.754 39.000 -0.056 0.000 0.987 11 F HN 0.127 nan 8.300 nan 0.000 0.475 12 L N 0.135 121.341 121.223 -0.029 0.000 2.141 12 L HA -0.194 4.165 4.340 0.032 0.000 0.209 12 L C 2.453 179.248 176.870 -0.124 0.000 1.094 12 L CA 1.318 56.084 54.840 -0.124 0.000 0.763 12 L CB -0.685 41.336 42.059 -0.063 0.000 0.908 12 L HN 0.080 nan 8.230 nan 0.000 0.437 13 K N 0.057 120.408 120.400 -0.081 0.000 2.063 13 K HA -0.136 4.203 4.320 0.032 0.000 0.208 13 K C 2.144 178.681 176.600 -0.106 0.000 1.048 13 K CA 1.341 57.586 56.287 -0.070 0.000 0.928 13 K CB -0.451 32.018 32.500 -0.053 0.000 0.713 13 K HN 0.412 nan 8.250 nan 0.000 0.442 14 G N 1.427 110.132 108.800 -0.158 0.000 2.418 14 G HA2 -0.232 3.747 3.960 0.032 0.000 0.217 14 G HA3 -0.232 3.747 3.960 0.032 0.000 0.217 14 G C 1.393 176.210 174.900 -0.139 0.000 1.158 14 G CA 0.405 45.405 45.100 -0.168 0.000 0.771 14 G HN 0.150 nan 8.290 nan 0.000 0.545 15 L N 1.357 122.450 121.223 -0.216 0.000 2.109 15 L HA 0.288 4.647 4.340 0.032 0.000 0.207 15 L C 2.925 179.789 176.870 -0.009 0.000 1.086 15 L CA 1.897 56.681 54.840 -0.093 0.000 0.760 15 L CB -0.782 41.126 42.059 -0.251 0.000 0.910 15 L HN 0.214 nan 8.230 nan 0.000 0.437 16 A N -1.628 121.162 122.820 -0.050 0.000 2.067 16 A HA -0.266 4.073 4.320 0.032 0.000 0.219 16 A C 2.161 179.719 177.584 -0.044 0.000 1.158 16 A CA 1.382 53.406 52.037 -0.022 0.000 0.661 16 A CB -1.064 17.929 19.000 -0.011 0.000 0.801 16 A HN 0.710 nan 8.150 nan 0.000 0.452 17 H N -0.459 118.480 119.070 -0.220 0.000 2.489 17 H HA -0.148 4.426 4.556 0.030 0.000 0.295 17 H C 1.384 176.488 175.328 -0.374 0.000 1.082 17 H CA 1.954 57.807 56.048 -0.325 0.000 1.295 17 H CB -0.126 29.372 29.762 -0.440 0.000 1.380 17 H HN 0.616 nan 8.280 nan 0.000 0.548 18 H N -0.877 118.156 119.070 -0.062 0.000 2.551 18 H HA 0.201 4.777 4.556 0.032 0.000 0.271 18 H C 0.193 175.469 175.328 -0.087 0.000 0.984 18 H CA 0.037 56.027 56.048 -0.097 0.000 1.164 18 H CB 0.410 30.147 29.762 -0.042 0.000 1.437 18 H HN 0.273 nan 8.280 nan 0.000 0.550 19 L N 1.187 122.401 121.223 -0.015 0.000 2.334 19 L HA 0.279 4.639 4.340 0.032 0.000 0.272 19 L C 0.286 177.125 176.870 -0.051 0.000 1.020 19 L CA -0.787 54.038 54.840 -0.026 0.000 0.812 19 L CB 1.281 43.326 42.059 -0.024 0.000 1.264 19 L HN 0.024 nan 8.230 nan 0.000 0.439 20 N N 1.037 119.707 118.700 -0.050 0.000 2.472 20 N HA 0.458 5.218 4.740 0.032 0.000 0.289 20 N C -2.496 172.986 175.510 -0.047 0.000 1.156 20 N CA -1.516 51.507 53.050 -0.045 0.000 0.940 20 N CB 0.980 39.443 38.487 -0.040 0.000 1.200 20 N HN 0.263 nan 8.380 nan 0.000 0.511 21 P HA -0.007 nan 4.420 nan 0.000 0.266 21 P C 0.832 178.106 177.300 -0.044 0.000 1.195 21 P CA -0.119 62.966 63.100 -0.025 0.000 0.768 21 P CB 0.583 32.280 31.700 -0.004 0.000 0.838 22 V N 0.360 120.245 119.914 -0.049 0.000 3.605 22 V HA 0.258 4.398 4.120 0.032 0.000 0.284 22 V C 0.260 176.351 176.094 -0.006 0.000 1.386 22 V CA 0.210 62.480 62.300 -0.050 0.000 1.053 22 V CB 0.159 31.916 31.823 -0.111 0.000 0.857 22 V HN 0.177 nan 8.190 nan 0.000 0.436 23 V N 1.984 121.898 119.914 0.000 0.000 2.760 23 V HA 0.609 4.748 4.120 0.032 0.000 0.309 23 V C -0.607 175.486 176.094 -0.001 0.000 1.077 23 V CA -0.472 61.833 62.300 0.009 0.000 0.910 23 V CB 2.044 33.880 31.823 0.022 0.000 1.008 23 V HN 0.354 nan 8.190 nan 0.000 0.424 24 M N 4.994 124.591 119.600 -0.007 0.000 2.321 24 M HA 0.595 5.094 4.480 0.032 0.000 0.315 24 M C -1.564 174.727 176.300 -0.015 0.000 1.052 24 M CA -0.677 54.611 55.300 -0.019 0.000 0.936 24 M CB 2.084 34.665 32.600 -0.030 0.000 1.639 24 M HN 0.327 nan 8.290 nan 0.000 0.433 25 L N 2.067 123.279 121.223 -0.018 0.000 2.289 25 L HA 0.692 5.051 4.340 0.032 0.000 0.285 25 L C 0.739 177.594 176.870 -0.024 0.000 1.049 25 L CA 0.308 55.139 54.840 -0.014 0.000 0.804 25 L CB 1.437 43.491 42.059 -0.008 0.000 1.195 25 L HN 0.868 nan 8.230 nan 0.000 0.428 26 G N 1.184 109.973 108.800 -0.018 0.000 2.945 26 G HA2 0.396 4.375 3.960 0.032 0.000 0.156 26 G HA3 0.396 4.375 3.960 0.032 0.000 0.156 26 G C 0.907 175.798 174.900 -0.016 0.000 1.375 26 G CA 0.035 45.122 45.100 -0.022 0.000 1.039 26 G HN 0.726 nan 8.290 nan 0.000 0.586 27 G N -0.054 108.737 108.800 -0.014 0.000 2.509 27 G HA2 -0.104 3.876 3.960 0.032 0.000 0.218 27 G HA3 -0.104 3.876 3.960 0.032 0.000 0.218 27 G C 0.992 175.888 174.900 -0.006 0.000 1.124 27 G CA 0.654 45.748 45.100 -0.010 0.000 0.776 27 G HN 0.547 nan 8.290 nan 0.000 0.547 28 N N 1.118 119.815 118.700 -0.005 0.000 2.276 28 N HA 0.158 4.918 4.740 0.032 0.000 0.212 28 N C 1.536 177.045 175.510 -0.002 0.000 1.127 28 N CA 0.460 53.508 53.050 -0.003 0.000 0.834 28 N CB 0.806 39.291 38.487 -0.002 0.000 1.014 28 N HN 0.334 nan 8.380 nan 0.000 0.491 29 G N 2.100 110.899 108.800 -0.002 0.000 2.596 29 G HA2 -0.337 3.642 3.960 0.032 0.000 0.295 29 G HA3 -0.337 3.642 3.960 0.032 0.000 0.295 29 G C -0.232 174.669 174.900 0.001 0.000 1.240 29 G CA -0.065 45.035 45.100 -0.000 0.000 0.985 29 G HN 0.340 nan 8.290 nan 0.000 0.555 30 L N 2.668 123.894 121.223 0.003 0.000 2.375 30 L HA 0.550 4.909 4.340 0.032 0.000 0.276 30 L C 1.542 178.415 176.870 0.004 0.000 1.162 30 L CA 0.762 55.605 54.840 0.005 0.000 0.991 30 L CB -0.388 41.675 42.059 0.007 0.000 1.315 30 L HN 1.034 nan 8.230 nan 0.000 0.431 31 T N -0.818 113.738 114.554 0.004 0.000 2.824 31 T HA 0.264 4.633 4.350 0.032 0.000 0.277 31 T C 1.014 175.717 174.700 0.004 0.000 0.975 31 T CA -0.607 61.495 62.100 0.003 0.000 0.966 31 T CB 0.843 69.712 68.868 0.003 0.000 1.054 31 T HN 0.463 nan 8.240 nan 0.000 0.533 32 E N 0.744 120.947 120.200 0.004 0.000 2.110 32 E HA -0.068 4.301 4.350 0.032 0.000 0.193 32 E C 2.294 178.897 176.600 0.005 0.000 0.988 32 E CA 1.416 57.819 56.400 0.004 0.000 0.804 32 E CB -0.928 28.773 29.700 0.003 0.000 0.745 32 E HN 0.911 nan 8.360 nan 0.000 0.458 33 G N 1.223 110.026 108.800 0.005 0.000 2.418 33 G HA2 -0.220 3.759 3.960 0.032 0.000 0.217 33 G HA3 -0.220 3.759 3.960 0.032 0.000 0.217 33 G C 1.849 176.755 174.900 0.009 0.000 1.158 33 G CA 0.890 45.994 45.100 0.007 0.000 0.771 33 G HN 0.169 nan 8.290 nan 0.000 0.545 34 V N 0.885 120.804 119.914 0.008 0.000 2.343 34 V HA -0.116 4.023 4.120 0.032 0.000 0.247 34 V C 2.924 179.026 176.094 0.013 0.000 1.051 34 V CA 1.418 63.724 62.300 0.010 0.000 1.036 34 V CB -0.439 31.389 31.823 0.008 0.000 0.654 34 V HN 0.338 nan 8.190 nan 0.000 0.451 35 L N 0.096 121.325 121.223 0.010 0.000 2.042 35 L HA -0.207 4.152 4.340 0.032 0.000 0.210 35 L C 2.713 179.589 176.870 0.011 0.000 1.076 35 L CA 1.674 56.520 54.840 0.010 0.000 0.749 35 L CB -0.757 41.306 42.059 0.007 0.000 0.893 35 L HN 0.378 nan 8.230 nan 0.000 0.432 36 A N -0.227 122.599 122.820 0.010 0.000 1.933 36 A HA -0.224 4.115 4.320 0.032 0.000 0.218 36 A C 2.140 179.736 177.584 0.020 0.000 1.175 36 A CA 1.686 53.729 52.037 0.011 0.000 0.628 36 A CB -0.407 18.599 19.000 0.009 0.000 0.814 36 A HN 0.482 nan 8.150 nan 0.000 0.444 37 E N -0.293 119.922 120.200 0.025 0.000 2.077 37 E HA -0.148 4.222 4.350 0.032 0.000 0.193 37 E C 1.863 178.492 176.600 0.048 0.000 0.989 37 E CA 1.253 57.676 56.400 0.039 0.000 0.800 37 E CB -0.297 29.423 29.700 0.033 0.000 0.746 37 E HN 0.714 nan 8.360 nan 0.000 0.452 38 I N 1.344 121.935 120.570 0.036 0.000 2.252 38 I HA -0.236 3.954 4.170 0.032 0.000 0.245 38 I C 2.403 178.541 176.117 0.035 0.000 1.102 38 I CA 0.882 62.206 61.300 0.039 0.000 1.385 38 I CB -0.248 37.768 38.000 0.028 0.000 1.064 38 I HN 0.048 nan 8.210 nan 0.000 0.414 39 E N 1.100 121.311 120.200 0.018 0.000 2.049 39 E HA -0.248 4.122 4.350 0.032 0.000 0.198 39 E C 1.850 178.449 176.600 -0.002 0.000 1.007 39 E CA 1.687 58.087 56.400 0.001 0.000 0.809 39 E CB -0.648 29.047 29.700 -0.008 0.000 0.749 39 E HN 0.631 nan 8.360 nan 0.000 0.450 40 N N 0.587 119.297 118.700 0.017 0.000 2.120 40 N HA -0.144 4.615 4.740 0.032 0.000 0.188 40 N C 1.895 177.466 175.510 0.103 0.000 1.024 40 N CA 1.085 54.151 53.050 0.027 0.000 0.852 40 N CB -0.107 38.424 38.487 0.073 0.000 1.003 40 N HN 0.119 nan 8.380 nan 0.000 0.424 41 A N 1.227 124.137 122.820 0.150 0.000 1.898 41 A HA -0.071 4.268 4.320 0.032 0.000 0.216 41 A C 2.153 179.860 177.584 0.204 0.000 1.181 41 A CA 0.975 53.167 52.037 0.259 0.000 0.620 41 A CB -0.705 18.426 19.000 0.218 0.000 0.819 41 A HN 0.162 nan 8.150 nan 0.000 0.442 42 L N -0.181 121.096 121.223 0.090 0.000 2.046 42 L HA -0.216 4.143 4.340 0.032 0.000 0.208 42 L C 2.269 179.127 176.870 -0.021 0.000 1.077 42 L CA 1.258 56.117 54.840 0.033 0.000 0.747 42 L CB -0.645 41.404 42.059 -0.016 0.000 0.896 42 L HN 0.357 nan 8.230 nan 0.000 0.432 43 N N -0.644 118.016 118.700 -0.067 0.000 2.166 43 N HA -0.173 4.587 4.740 0.032 0.000 0.186 43 N C 1.794 177.187 175.510 -0.195 0.000 1.019 43 N CA 1.356 54.317 53.050 -0.150 0.000 0.856 43 N CB -0.303 38.059 38.487 -0.209 0.000 0.993 43 N HN 0.491 nan 8.380 nan 0.000 0.426 44 H N -1.166 117.811 119.070 -0.155 0.000 2.415 44 H HA 0.133 4.708 4.556 0.031 0.000 0.297 44 H C 1.265 176.378 175.328 -0.358 0.000 1.048 44 H CA 1.097 56.955 56.048 -0.317 0.000 1.365 44 H CB 0.290 29.707 29.762 -0.575 0.000 1.421 44 H HN 0.350 nan 8.280 nan 0.000 0.533 45 H N -1.053 118.096 119.070 0.133 0.000 2.855 45 H HA 0.135 4.708 4.556 0.029 0.000 0.259 45 H C 0.752 176.126 175.328 0.076 0.000 0.972 45 H CA 0.863 56.970 56.048 0.098 0.000 1.213 45 H CB 1.063 30.877 29.762 0.087 0.000 1.451 45 H HN 0.370 nan 8.280 nan 0.000 0.484 46 E N -0.415 119.856 120.200 0.119 0.000 4.540 46 E HA -0.264 4.105 4.350 0.032 0.000 0.175 46 E C 0.050 176.690 176.600 0.068 0.000 1.236 46 E CA 1.363 57.752 56.400 -0.019 0.000 2.396 46 E CB -1.245 28.466 29.700 0.019 0.000 1.797 46 E HN 0.073 nan 8.360 nan 0.000 0.437 47 L N 1.927 123.304 121.223 0.256 0.000 2.272 47 L HA 0.550 4.910 4.340 0.032 0.000 0.289 47 L C -0.266 176.694 176.870 0.151 0.000 1.032 47 L CA -0.374 54.628 54.840 0.271 0.000 0.810 47 L CB 1.032 43.256 42.059 0.276 0.000 1.205 47 L HN 0.263 nan 8.230 nan 0.000 0.422 48 I N 1.135 121.771 120.570 0.111 0.000 2.865 48 I HA 0.591 4.780 4.170 0.032 0.000 0.302 48 I C -1.160 174.979 176.117 0.037 0.000 1.140 48 I CA -0.990 60.339 61.300 0.049 0.000 1.021 48 I CB 2.217 40.253 38.000 0.059 0.000 1.233 48 I HN 0.443 nan 8.210 nan 0.000 0.427 49 K N 3.500 123.904 120.400 0.006 0.000 2.206 49 K HA 0.705 5.045 4.320 0.032 0.000 0.264 49 K C -1.361 175.248 176.600 0.014 0.000 0.967 49 K CA -0.817 55.478 56.287 0.013 0.000 0.844 49 K CB 2.566 35.067 32.500 0.001 0.000 1.099 49 K HN 0.468 nan 8.250 nan 0.000 0.441 50 V N 3.534 123.464 119.914 0.027 0.000 2.409 50 V HA 0.246 4.385 4.120 0.032 0.000 0.291 50 V C -0.318 175.796 176.094 0.034 0.000 1.020 50 V CA -0.893 61.422 62.300 0.026 0.000 0.848 50 V CB 1.465 33.305 31.823 0.028 0.000 0.990 50 V HN 0.636 nan 8.190 nan 0.000 0.430 51 K N 3.751 124.162 120.400 0.019 0.000 2.276 51 K HA 0.534 4.874 4.320 0.032 0.000 0.285 51 K C -0.898 175.695 176.600 -0.013 0.000 1.062 51 K CA -0.371 55.922 56.287 0.010 0.000 0.918 51 K CB 1.288 33.761 32.500 -0.045 0.000 1.055 51 K HN 0.516 nan 8.250 nan 0.000 0.477 52 V N 4.579 124.499 119.914 0.011 0.000 2.204 52 V HA 0.269 4.409 4.120 0.032 0.000 0.264 52 V C 0.148 176.231 176.094 -0.019 0.000 1.106 52 V CA -0.889 61.413 62.300 0.004 0.000 0.947 52 V CB 0.381 32.223 31.823 0.033 0.000 1.164 52 V HN 0.872 nan 8.190 nan 0.000 0.461 53 A N 2.194 124.962 122.820 -0.086 0.000 2.386 53 A HA 0.627 4.967 4.320 0.032 0.000 0.248 53 A C 1.496 179.055 177.584 -0.041 0.000 1.082 53 A CA 0.632 52.603 52.037 -0.111 0.000 0.789 53 A CB 0.195 19.105 19.000 -0.150 0.000 1.025 53 A HN 1.923 nan 8.150 nan 0.000 0.490 54 G N -0.700 108.087 108.800 -0.021 0.000 2.159 54 G HA2 0.204 4.184 3.960 0.032 0.000 0.256 54 G HA3 0.204 4.184 3.960 0.032 0.000 0.256 54 G C 0.352 175.256 174.900 0.007 0.000 0.977 54 G CA 0.507 45.604 45.100 -0.006 0.000 0.652 54 G HN 2.203 nan 8.290 nan 0.000 0.531 55 A N 0.273 123.104 122.820 0.018 0.000 2.350 55 A HA 0.716 5.056 4.320 0.032 0.000 0.324 55 A C 0.180 177.781 177.584 0.029 0.000 1.118 55 A CA 0.274 52.323 52.037 0.020 0.000 0.783 55 A CB 1.123 20.134 19.000 0.020 0.000 1.236 55 A HN 0.675 nan 8.150 nan 0.000 0.457 56 D N 0.828 121.242 120.400 0.022 0.000 2.414 56 D HA 0.132 4.792 4.640 0.032 0.000 0.259 56 D C 1.212 177.524 176.300 0.020 0.000 1.269 56 D CA -0.355 53.658 54.000 0.021 0.000 1.028 56 D CB 0.325 41.135 40.800 0.015 0.000 1.093 56 D HN 0.576 nan 8.370 nan 0.000 0.545 57 R N -0.197 120.313 120.500 0.016 0.000 2.070 57 R HA -0.193 4.166 4.340 0.032 0.000 0.233 57 R C 1.644 177.952 176.300 0.013 0.000 1.137 57 R CA 1.677 57.785 56.100 0.014 0.000 0.945 57 R CB -0.312 29.994 30.300 0.009 0.000 0.845 57 R HN 0.426 nan 8.270 nan 0.000 0.430 58 E N -0.188 120.018 120.200 0.011 0.000 2.106 58 E HA -0.073 4.296 4.350 0.032 0.000 0.192 58 E C 1.970 178.576 176.600 0.011 0.000 0.984 58 E CA 1.881 58.287 56.400 0.010 0.000 0.806 58 E CB -0.165 29.540 29.700 0.008 0.000 0.750 58 E HN 0.388 nan 8.360 nan 0.000 0.458 59 T N 0.516 115.077 114.554 0.012 0.000 2.777 59 T HA -0.128 4.242 4.350 0.032 0.000 0.266 59 T C 1.767 176.476 174.700 0.015 0.000 1.040 59 T CA 1.295 63.403 62.100 0.012 0.000 1.141 59 T CB -0.126 68.749 68.868 0.011 0.000 0.868 59 T HN 0.100 nan 8.240 nan 0.000 0.444 60 K N 0.760 121.171 120.400 0.019 0.000 2.103 60 K HA -0.216 4.123 4.320 0.032 0.000 0.207 60 K C 2.429 179.041 176.600 0.020 0.000 1.048 60 K CA 1.423 57.723 56.287 0.023 0.000 0.930 60 K CB -0.078 32.441 32.500 0.030 0.000 0.716 60 K HN 0.154 nan 8.250 nan 0.000 0.444 61 Q N 0.737 120.547 119.800 0.017 0.000 2.124 61 Q HA -0.116 4.244 4.340 0.032 0.000 0.202 61 Q C 1.883 177.891 176.000 0.014 0.000 0.977 61 Q CA 1.353 57.165 55.803 0.015 0.000 0.850 61 Q CB -0.149 28.596 28.738 0.013 0.000 0.901 61 Q HN 0.317 nan 8.270 nan 0.000 0.429 62 L N -0.270 120.960 121.223 0.013 0.000 2.013 62 L HA -0.201 4.158 4.340 0.032 0.000 0.212 62 L C 2.203 179.081 176.870 0.012 0.000 1.073 62 L CA 1.568 56.415 54.840 0.011 0.000 0.753 62 L CB -0.440 41.625 42.059 0.010 0.000 0.890 62 L HN 0.315 nan 8.230 nan 0.000 0.432 63 I N -1.127 119.451 120.570 0.014 0.000 2.252 63 I HA -0.297 3.892 4.170 0.032 0.000 0.245 63 I C 2.324 178.450 176.117 0.016 0.000 1.102 63 I CA 1.216 62.524 61.300 0.014 0.000 1.385 63 I CB -0.235 37.773 38.000 0.015 0.000 1.064 63 I HN 0.169 nan 8.210 nan 0.000 0.414 64 I N 0.920 121.501 120.570 0.019 0.000 2.208 64 I HA -0.323 3.866 4.170 0.032 0.000 0.245 64 I C 2.171 178.300 176.117 0.019 0.000 1.097 64 I CA 1.386 62.699 61.300 0.021 0.000 1.363 64 I CB -0.578 37.435 38.000 0.022 0.000 1.051 64 I HN 0.315 nan 8.210 nan 0.000 0.413 65 N N 1.099 119.809 118.700 0.016 0.000 2.120 65 N HA -0.134 4.626 4.740 0.032 0.000 0.188 65 N C 1.850 177.368 175.510 0.014 0.000 1.024 65 N CA 1.655 54.714 53.050 0.015 0.000 0.852 65 N CB -0.391 38.104 38.487 0.013 0.000 1.003 65 N HN 0.375 nan 8.380 nan 0.000 0.424 66 A N 0.760 123.588 122.820 0.012 0.000 1.929 66 A HA 0.008 4.347 4.320 0.032 0.000 0.216 66 A C 2.307 179.898 177.584 0.012 0.000 1.176 66 A CA 0.691 52.735 52.037 0.011 0.000 0.628 66 A CB -0.560 18.446 19.000 0.010 0.000 0.816 66 A HN 0.200 nan 8.150 nan 0.000 0.444 67 I N -0.472 120.106 120.570 0.014 0.000 2.163 67 I HA -0.227 3.962 4.170 0.032 0.000 0.243 67 I C 2.336 178.462 176.117 0.016 0.000 1.085 67 I CA 1.194 62.503 61.300 0.015 0.000 1.347 67 I CB -0.299 37.713 38.000 0.019 0.000 1.044 67 I HN 0.151 nan 8.210 nan 0.000 0.408 68 V N 0.776 120.700 119.914 0.018 0.000 2.358 68 V HA -0.271 3.868 4.120 0.032 0.000 0.246 68 V C 2.629 178.732 176.094 0.015 0.000 1.047 68 V CA 1.992 64.304 62.300 0.020 0.000 1.035 68 V CB -0.750 31.087 31.823 0.024 0.000 0.658 68 V HN 0.420 nan 8.190 nan 0.000 0.452 69 R N 0.042 120.549 120.500 0.013 0.000 2.073 69 R HA -0.172 4.187 4.340 0.032 0.000 0.234 69 R C 2.276 178.580 176.300 0.007 0.000 1.134 69 R CA 1.750 57.856 56.100 0.010 0.000 0.952 69 R CB -0.176 30.129 30.300 0.009 0.000 0.850 69 R HN 0.482 nan 8.270 nan 0.000 0.433 70 E N -0.264 119.940 120.200 0.007 0.000 2.106 70 E HA -0.118 4.252 4.350 0.032 0.000 0.192 70 E C 1.946 178.547 176.600 0.001 0.000 0.984 70 E CA 1.922 58.324 56.400 0.004 0.000 0.806 70 E CB -0.077 29.626 29.700 0.005 0.000 0.750 70 E HN 0.600 nan 8.360 nan 0.000 0.458 71 T N -1.983 112.573 114.554 0.003 0.000 3.051 71 T HA 0.087 4.456 4.350 0.032 0.000 0.255 71 T C 0.840 175.537 174.700 -0.005 0.000 1.085 71 T CA 0.224 62.323 62.100 -0.002 0.000 1.109 71 T CB 0.059 68.927 68.868 -0.000 0.000 0.921 71 T HN 0.089 nan 8.240 nan 0.000 0.488 72 K N 0.577 120.978 120.400 0.001 0.000 3.274 72 K HA -0.141 4.199 4.320 0.032 0.000 0.300 72 K C 0.457 177.060 176.600 0.005 0.000 1.230 72 K CA 0.210 56.499 56.287 0.004 0.000 0.884 72 K CB -2.542 29.958 32.500 -0.000 0.000 1.242 72 K HN 0.696 nan 8.250 nan 0.000 0.467 73 A N 0.887 123.710 122.820 0.006 0.000 2.366 73 A HA 0.600 4.939 4.320 0.032 0.000 0.249 73 A C 0.609 178.223 177.584 0.049 0.000 1.084 73 A CA 0.304 52.350 52.037 0.015 0.000 0.794 73 A CB 0.425 19.434 19.000 0.014 0.000 1.034 73 A HN 0.443 nan 8.150 nan 0.000 0.491 74 A N 0.673 123.548 122.820 0.092 0.000 2.331 74 A HA 0.498 4.837 4.320 0.032 0.000 0.283 74 A C 0.275 177.921 177.584 0.102 0.000 1.142 74 A CA -0.339 51.764 52.037 0.110 0.000 0.812 74 A CB 0.113 19.211 19.000 0.164 0.000 1.074 74 A HN 0.882 nan 8.150 nan 0.000 0.497 75 Q N 2.694 122.537 119.800 0.073 0.000 2.307 75 Q HA 0.359 4.718 4.340 0.032 0.000 0.259 75 Q C -0.091 175.945 176.000 0.061 0.000 0.998 75 Q CA -0.418 55.421 55.803 0.061 0.000 0.923 75 Q CB 0.856 29.620 28.738 0.042 0.000 1.196 75 Q HN 0.521 nan 8.270 nan 0.000 0.416 76 V N 3.441 123.394 119.914 0.066 0.000 2.500 76 V HA 0.019 4.158 4.120 0.032 0.000 0.243 76 V C 0.501 176.612 176.094 0.028 0.000 1.039 76 V CA 1.075 63.405 62.300 0.049 0.000 1.053 76 V CB 0.112 31.968 31.823 0.055 0.000 0.695 76 V HN 0.872 nan 8.190 nan 0.000 0.463 77 Q N -1.407 118.409 119.800 0.026 0.000 2.545 77 Q HA 0.309 4.668 4.340 0.032 0.000 0.273 77 Q C -1.685 174.324 176.000 0.016 0.000 0.975 77 Q CA -0.315 55.497 55.803 0.014 0.000 0.876 77 Q CB 2.347 31.088 28.738 0.005 0.000 1.472 77 Q HN 0.270 nan 8.270 nan 0.000 0.389 78 T N 3.626 118.185 114.554 0.009 0.000 2.786 78 T HA 0.587 4.957 4.350 0.032 0.000 0.283 78 T C -0.592 174.103 174.700 -0.008 0.000 0.992 78 T CA -0.300 61.804 62.100 0.007 0.000 0.954 78 T CB 0.281 69.155 68.868 0.010 0.000 0.934 78 T HN 0.380 nan 8.240 nan 0.000 0.440 79 I N 3.267 123.826 120.570 -0.018 0.000 2.420 79 I HA 0.514 4.703 4.170 0.032 0.000 0.282 79 I C 1.144 177.204 176.117 -0.096 0.000 1.019 79 I CA -0.484 60.788 61.300 -0.046 0.000 1.130 79 I CB 0.930 38.905 38.000 -0.042 0.000 1.262 79 I HN 0.883 nan 8.210 nan 0.000 0.454 80 G N 5.805 114.541 108.800 -0.107 0.000 2.591 80 G HA2 -0.334 3.645 3.960 0.032 0.000 0.298 80 G HA3 -0.334 3.645 3.960 0.032 0.000 0.298 80 G C 0.664 175.501 174.900 -0.105 0.000 1.195 80 G CA 0.705 45.696 45.100 -0.180 0.000 0.989 80 G HN 0.883 nan 8.290 nan 0.000 0.551 81 H N -0.052 119.017 119.070 -0.002 0.000 2.526 81 H HA 0.459 5.033 4.556 0.029 0.000 0.274 81 H C 0.484 175.811 175.328 -0.001 0.000 0.999 81 H CA -0.116 55.931 56.048 -0.001 0.000 1.157 81 H CB 0.225 29.986 29.762 -0.002 0.000 1.407 81 H HN 0.279 nan 8.280 nan 0.000 0.568 82 I N 2.759 123.412 120.570 0.138 0.000 2.315 82 I HA 0.157 4.346 4.170 0.032 0.000 0.291 82 I C 0.070 176.219 176.117 0.054 0.000 1.006 82 I CA -0.856 60.510 61.300 0.110 0.000 1.265 82 I CB 1.881 39.922 38.000 0.069 0.000 1.387 82 I HN 0.251 nan 8.210 nan 0.000 0.475 83 L N 7.355 128.610 121.223 0.053 0.000 2.275 83 L HA 0.484 4.843 4.340 0.032 0.000 0.288 83 L C -0.738 176.156 176.870 0.039 0.000 1.046 83 L CA -0.572 54.292 54.840 0.041 0.000 0.805 83 L CB 1.633 43.716 42.059 0.040 0.000 1.193 83 L HN 0.238 nan 8.230 nan 0.000 0.426 84 V N 6.532 126.470 119.914 0.039 0.000 2.370 84 V HA 0.452 4.591 4.120 0.032 0.000 0.283 84 V C 0.086 176.220 176.094 0.068 0.000 1.023 84 V CA -0.466 61.862 62.300 0.048 0.000 0.857 84 V CB 1.640 33.486 31.823 0.038 0.000 0.985 84 V HN 0.607 nan 8.190 nan 0.000 0.443 85 L N 4.752 126.027 121.223 0.087 0.000 2.354 85 L HA 0.662 5.021 4.340 0.032 0.000 0.269 85 L C -1.285 175.694 176.870 0.182 0.000 1.005 85 L CA -0.842 54.063 54.840 0.109 0.000 0.819 85 L CB 2.301 44.404 42.059 0.072 0.000 1.311 85 L HN 0.668 nan 8.230 nan 0.000 0.423 86 Y N 2.349 122.677 120.300 0.046 0.000 2.457 86 Y HA 0.625 5.185 4.550 0.016 0.000 0.343 86 Y C -1.072 174.858 175.900 0.049 0.000 0.994 86 Y CA -0.818 57.315 58.100 0.056 0.000 1.031 86 Y CB 1.736 40.235 38.460 0.065 0.000 1.246 86 Y HN 0.530 nan 8.280 nan 0.000 0.449 87 R N 7.543 127.642 120.500 -0.668 0.000 2.533 87 R HA 0.476 4.836 4.340 0.032 0.000 0.288 87 R C -3.142 172.721 176.300 -0.728 0.000 1.039 87 R CA -2.144 53.641 56.100 -0.525 0.000 0.909 87 R CB 2.194 32.366 30.300 -0.213 0.000 1.195 87 R HN 0.461 nan 8.270 nan 0.000 0.438 88 P HA 0.017 nan 4.420 nan 0.000 0.271 88 P C -0.712 176.490 177.300 -0.163 0.000 1.218 88 P CA -0.119 62.799 63.100 -0.302 0.000 0.780 88 P CB 1.557 33.229 31.700 -0.047 0.000 0.901 89 S N 0.798 116.439 115.700 -0.099 0.000 2.616 89 S HA 0.103 4.592 4.470 0.032 0.000 0.277 89 S C 1.255 175.834 174.600 -0.034 0.000 1.234 89 S CA -0.532 57.629 58.200 -0.065 0.000 1.028 89 S CB 0.248 63.420 63.200 -0.045 0.000 0.988 89 S HN 0.349 nan 8.310 nan 0.000 0.522 90 E N 0.840 121.018 120.200 -0.036 0.000 2.268 90 E HA -0.081 4.288 4.350 0.032 0.000 0.195 90 E C -0.148 176.444 176.600 -0.013 0.000 0.995 90 E CA 0.697 57.084 56.400 -0.022 0.000 0.836 90 E CB 0.181 29.865 29.700 -0.026 0.000 0.763 90 E HN 0.501 nan 8.360 nan 0.000 0.491 91 E N 0.395 120.587 120.200 -0.013 0.000 2.255 91 E HA 0.317 4.687 4.350 0.032 0.000 0.245 91 E C -1.306 175.301 176.600 0.011 0.000 0.909 91 E CA -0.366 56.033 56.400 -0.001 0.000 0.747 91 E CB 0.980 30.677 29.700 -0.005 0.000 1.215 91 E HN 0.097 nan 8.360 nan 0.000 0.424 92 A N 4.231 127.066 122.820 0.025 0.000 2.520 92 A HA 0.149 4.488 4.320 0.032 0.000 0.245 92 A C 0.493 178.112 177.584 0.058 0.000 1.072 92 A CA 0.175 52.242 52.037 0.049 0.000 0.761 92 A CB 0.401 19.438 19.000 0.062 0.000 1.004 92 A HN 0.719 nan 8.150 nan 0.000 0.499 93 K N 1.966 122.414 120.400 0.079 0.000 2.214 93 K HA 0.272 4.612 4.320 0.032 0.000 0.201 93 K C -0.054 176.616 176.600 0.117 0.000 1.049 93 K CA 0.708 57.048 56.287 0.089 0.000 0.978 93 K CB 0.210 32.766 32.500 0.093 0.000 0.842 93 K HN 0.723 nan 8.250 nan 0.000 0.474 94 I N 2.085 122.752 120.570 0.161 0.000 2.359 94 I HA 0.118 4.307 4.170 0.032 0.000 0.294 94 I C -0.423 175.792 176.117 0.162 0.000 0.987 94 I CA -0.664 60.752 61.300 0.194 0.000 1.225 94 I CB 1.689 39.853 38.000 0.274 0.000 1.366 94 I HN 0.048 nan 8.210 nan 0.000 0.466 95 Q N 5.489 125.366 119.800 0.128 0.000 2.344 95 Q HA 0.304 4.664 4.340 0.032 0.000 0.253 95 Q C -0.815 175.125 176.000 -0.100 0.000 1.050 95 Q CA -0.602 55.221 55.803 0.032 0.000 0.912 95 Q CB 1.301 30.049 28.738 0.016 0.000 1.258 95 Q HN 0.389 nan 8.270 nan 0.000 0.443 96 L N 4.757 125.901 121.223 -0.131 0.000 2.375 96 L HA 0.408 4.768 4.340 0.032 0.000 0.271 96 L C -1.992 174.629 176.870 -0.415 0.000 1.107 96 L CA -1.439 53.199 54.840 -0.338 0.000 0.806 96 L CB 0.454 42.424 42.059 -0.149 0.000 1.146 96 L HN 0.440 nan 8.230 nan 0.000 0.447 97 P HA 0.000 nan 4.420 nan 0.000 0.216 97 P CA 0.000 62.875 63.100 -0.375 0.000 0.800 97 P CB 0.000 31.473 31.700 -0.378 0.000 0.726