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 2zjp_1_Q DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.284 174.600 -0.527 0.000 1.055 2 S CA 0.000 58.008 58.200 -0.320 0.000 1.107 2 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 3 H N -0.708 118.257 119.070 -0.175 0.000 2.312 3 H HA 0.320 4.876 4.556 -0.000 0.000 0.215 3 H C 1.043 176.264 175.328 -0.179 0.000 0.870 3 H CA 0.708 56.608 56.048 -0.246 0.000 0.982 3 H CB -0.372 29.115 29.762 -0.457 0.000 1.330 3 H HN 0.492 nan 8.280 nan 0.000 0.399 4 Y N 3.135 123.524 120.300 0.148 0.000 2.680 4 Y HA -0.057 4.493 4.550 -0.000 0.000 0.303 4 Y C 0.774 176.704 175.900 0.049 0.000 1.166 4 Y CA 0.271 58.422 58.100 0.086 0.000 1.344 4 Y CB -0.693 37.799 38.460 0.054 0.000 1.002 4 Y HN 0.349 nan 8.280 nan 0.000 0.537 5 D N -1.603 118.879 120.400 0.136 0.000 2.453 5 D HA 0.190 4.830 4.640 -0.000 0.000 0.282 5 D C 1.607 177.947 176.300 0.066 0.000 1.222 5 D CA -0.405 53.645 54.000 0.082 0.000 1.079 5 D CB 0.630 41.452 40.800 0.038 0.000 1.128 5 D HN 0.124 nan 8.370 nan 0.000 0.568 6 I N -2.682 117.916 120.570 0.047 0.000 4.853 6 I HA -0.337 3.833 4.170 -0.000 0.000 0.040 6 I C 0.739 176.888 176.117 0.053 0.000 0.633 6 I CA 1.550 62.877 61.300 0.045 0.000 0.423 6 I CB -1.425 36.600 38.000 0.042 0.000 0.450 6 I HN 0.576 nan 8.210 nan 0.000 0.152 7 L N 2.008 123.258 121.223 0.046 0.000 2.621 7 L HA -0.154 4.186 4.340 -0.000 0.000 0.313 7 L C 0.664 177.567 176.870 0.054 0.000 1.277 7 L CA 1.428 56.285 54.840 0.027 0.000 0.857 7 L CB -0.229 41.795 42.059 -0.058 0.000 1.093 7 L HN 0.768 nan 8.230 nan 0.000 0.527 8 Q N 1.776 121.626 119.800 0.084 0.000 2.471 8 Q HA 0.646 4.986 4.340 -0.000 0.000 0.259 8 Q C -0.336 175.727 176.000 0.105 0.000 0.850 8 Q CA 1.041 56.900 55.803 0.093 0.000 0.981 8 Q CB 0.773 29.578 28.738 0.112 0.000 1.180 8 Q HN 1.180 nan 8.270 nan 0.000 0.571 9 A N 0.112 123.029 122.820 0.162 0.000 2.549 9 A HA 0.504 4.824 4.320 -0.000 0.000 0.297 9 A C -2.918 174.863 177.584 0.330 0.000 0.983 9 A CA -0.969 51.184 52.037 0.194 0.000 0.654 9 A CB 0.318 19.428 19.000 0.183 0.000 1.319 9 A HN 0.001 nan 8.150 nan 0.000 0.428 10 P HA 0.390 nan 4.420 nan 0.000 0.278 10 P C -0.328 177.218 177.300 0.410 0.000 1.238 10 P CA -0.049 63.315 63.100 0.440 0.000 0.794 10 P CB 1.089 33.011 31.700 0.371 0.000 0.955 11 V N 5.138 125.206 119.914 0.258 0.000 2.370 11 V HA -0.019 4.101 4.120 -0.000 0.000 0.257 11 V C 1.789 177.988 176.094 0.176 0.000 1.064 11 V CA -0.201 62.172 62.300 0.122 0.000 0.975 11 V CB -0.375 31.262 31.823 -0.309 0.000 1.067 11 V HN 0.459 nan 8.190 nan 0.000 0.485 12 I N 4.304 125.028 120.570 0.257 0.000 2.752 12 I HA 0.098 4.268 4.170 -0.000 0.000 0.139 12 I C 1.196 177.403 176.117 0.149 0.000 1.030 12 I CA 1.074 62.489 61.300 0.193 0.000 1.339 12 I CB -1.721 36.378 38.000 0.165 0.000 1.168 12 I HN 0.916 nan 8.210 nan 0.000 0.439 13 S N 0.923 116.697 115.700 0.125 0.000 3.410 13 S HA -0.271 4.199 4.470 -0.000 0.000 0.640 13 S C 0.683 175.326 174.600 0.071 0.000 2.552 13 S CA 1.075 59.329 58.200 0.089 0.000 2.728 13 S CB -1.531 61.721 63.200 0.087 0.000 0.329 13 S HN 0.999 nan 8.310 nan 0.000 1.792 14 E N 0.173 120.406 120.200 0.056 0.000 2.152 14 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 14 E C 1.687 178.347 176.600 0.100 0.000 0.934 14 E CA -0.039 56.402 56.400 0.069 0.000 0.869 14 E CB -0.388 29.330 29.700 0.030 0.000 0.842 14 E HN 0.423 nan 8.360 nan 0.000 0.472 15 K N 1.693 122.120 120.400 0.046 0.000 2.030 15 K HA -0.228 4.092 4.320 -0.000 0.000 0.222 15 K C 2.342 178.943 176.600 0.002 0.000 1.056 15 K CA 2.074 58.370 56.287 0.015 0.000 0.957 15 K CB -1.158 31.333 32.500 -0.016 0.000 0.727 15 K HN 0.320 nan 8.250 nan 0.000 0.452 16 A N 0.309 123.120 122.820 -0.016 0.000 1.958 16 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 16 A C 2.274 179.846 177.584 -0.020 0.000 1.178 16 A CA 1.949 53.949 52.037 -0.062 0.000 0.642 16 A CB -0.881 18.069 19.000 -0.083 0.000 0.816 16 A HN 0.448 nan 8.150 nan 0.000 0.453 17 Y N 1.775 122.051 120.300 -0.040 0.000 2.145 17 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 17 Y C 2.850 178.732 175.900 -0.030 0.000 1.145 17 Y CA 2.132 60.226 58.100 -0.010 0.000 1.148 17 Y CB -0.253 38.215 38.460 0.014 0.000 0.981 17 Y HN 0.421 nan 8.280 nan 0.000 0.507 18 S N -0.591 115.183 115.700 0.123 0.000 2.507 18 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 18 S C 1.682 176.245 174.600 -0.061 0.000 0.988 18 S CA 0.580 58.805 58.200 0.042 0.000 0.944 18 S CB -0.321 62.916 63.200 0.062 0.000 0.762 18 S HN 0.460 nan 8.310 nan 0.000 0.526 19 A N 0.760 123.514 122.820 -0.109 0.000 2.288 19 A HA 0.513 4.833 4.320 -0.000 0.000 0.216 19 A C 1.760 179.178 177.584 -0.278 0.000 1.199 19 A CA 0.142 52.077 52.037 -0.169 0.000 0.891 19 A CB -0.332 18.570 19.000 -0.162 0.000 0.923 19 A HN 0.505 nan 8.150 nan 0.000 0.500 20 M N -0.597 118.827 119.600 -0.293 0.000 2.492 20 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 20 M C 0.862 176.962 176.300 -0.334 0.000 1.090 20 M CA 1.173 56.231 55.300 -0.403 0.000 1.110 20 M CB 0.101 32.527 32.600 -0.290 0.000 1.407 20 M HN 0.206 nan 8.290 nan 0.000 0.470 21 E N 1.429 121.475 120.200 -0.255 0.000 2.511 21 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 21 E C 0.476 176.989 176.600 -0.145 0.000 1.066 21 E CA 0.519 56.818 56.400 -0.169 0.000 0.871 21 E CB 0.010 29.642 29.700 -0.112 0.000 0.863 21 E HN 0.676 nan 8.360 nan 0.000 0.520 22 R N -1.406 118.970 120.500 -0.207 0.000 2.734 22 R HA 0.335 4.675 4.340 -0.000 0.000 0.395 22 R C 0.839 176.981 176.300 -0.262 0.000 1.096 22 R CA 0.312 56.303 56.100 -0.182 0.000 1.071 22 R CB -0.287 29.924 30.300 -0.149 0.000 1.348 22 R HN -0.020 nan 8.270 nan 0.000 0.600 23 G N 0.630 109.220 108.800 -0.350 0.000 2.200 23 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.268 23 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.268 23 G C 0.107 174.497 174.900 -0.849 0.000 0.986 23 G CA 0.594 45.408 45.100 -0.477 0.000 0.677 23 G HN 0.282 nan 8.290 nan 0.000 0.532 24 V N 1.286 120.712 119.914 -0.814 0.000 2.304 24 V HA 0.485 4.605 4.120 -0.000 0.000 0.269 24 V C -0.245 175.379 176.094 -0.783 0.000 1.036 24 V CA -0.906 61.008 62.300 -0.643 0.000 0.840 24 V CB 0.219 31.821 31.823 -0.367 0.000 1.036 24 V HN 0.247 nan 8.190 nan 0.000 0.466 25 Y N 2.785 122.923 120.300 -0.271 0.000 2.328 25 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 25 Y C 0.783 176.217 175.900 -0.777 0.000 1.008 25 Y CA -0.646 57.208 58.100 -0.410 0.000 1.129 25 Y CB 1.626 39.910 38.460 -0.293 0.000 1.185 25 Y HN 0.640 nan 8.280 nan 0.000 0.476 26 S N 3.518 118.808 115.700 -0.683 0.000 2.542 26 S HA 0.932 5.402 4.470 -0.000 0.000 0.293 26 S C -1.209 172.905 174.600 -0.811 0.000 1.089 26 S CA -0.740 56.965 58.200 -0.826 0.000 0.961 26 S CB 1.481 64.403 63.200 -0.462 0.000 1.062 26 S HN 0.448 nan 8.310 nan 0.000 0.483 27 F N -2.714 117.134 119.950 -0.171 0.000 2.693 27 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 27 F C -1.842 173.871 175.800 -0.146 0.000 1.129 27 F CA -2.287 55.627 58.000 -0.144 0.000 0.948 27 F CB 0.193 39.186 39.000 -0.011 0.000 1.315 27 F HN 0.636 nan 8.300 nan 0.000 0.447 28 W N 2.714 124.162 121.300 0.247 0.000 2.356 28 W HA 0.570 5.230 4.660 0.000 0.000 0.311 28 W C 0.320 176.917 176.519 0.130 0.000 1.328 28 W CA -0.472 56.961 57.345 0.146 0.000 1.251 28 W CB 0.591 30.110 29.460 0.098 0.000 1.280 28 W HN 0.580 nan 8.180 nan 0.000 0.524 29 V N -0.013 120.093 119.914 0.320 0.000 3.547 29 V HA 0.595 4.715 4.120 -0.000 0.000 0.289 29 V C 0.145 176.339 176.094 0.168 0.000 1.226 29 V CA -1.226 61.197 62.300 0.205 0.000 0.966 29 V CB 0.780 32.698 31.823 0.158 0.000 1.255 29 V HN 0.305 nan 8.190 nan 0.000 0.466 30 S N 1.510 117.278 115.700 0.113 0.000 2.489 30 S HA 0.410 4.880 4.470 -0.000 0.000 0.277 30 S C -1.801 172.850 174.600 0.084 0.000 1.230 30 S CA -0.536 57.716 58.200 0.087 0.000 1.053 30 S CB 1.248 64.484 63.200 0.061 0.000 0.955 30 S HN 0.734 nan 8.310 nan 0.000 0.488 31 P HA -0.138 nan 4.420 nan 0.000 0.213 31 P C -0.358 176.975 177.300 0.055 0.000 1.176 31 P CA 1.181 64.324 63.100 0.072 0.000 0.919 31 P CB 0.091 31.827 31.700 0.059 0.000 0.791 32 K N 0.316 120.742 120.400 0.044 0.000 2.166 32 K HA 0.394 4.714 4.320 -0.000 0.000 0.273 32 K C -0.156 176.466 176.600 0.036 0.000 1.095 32 K CA 0.064 56.372 56.287 0.034 0.000 0.985 32 K CB -0.362 32.154 32.500 0.027 0.000 1.172 32 K HN 0.059 nan 8.250 nan 0.000 0.401 33 A N 2.237 125.080 122.820 0.039 0.000 3.208 33 A HA 0.055 4.375 4.320 -0.000 0.000 0.252 33 A C 0.107 177.713 177.584 0.037 0.000 1.225 33 A CA -0.890 51.171 52.037 0.039 0.000 0.980 33 A CB -0.189 18.842 19.000 0.051 0.000 1.414 33 A HN 0.616 nan 8.150 nan 0.000 0.721 34 T N -0.675 113.896 114.554 0.029 0.000 2.720 34 T HA -0.112 4.238 4.350 -0.000 0.000 0.255 34 T C 1.091 175.808 174.700 0.028 0.000 1.021 34 T CA 1.093 63.208 62.100 0.025 0.000 1.145 34 T CB 0.205 69.084 68.868 0.019 0.000 1.036 34 T HN 0.681 nan 8.240 nan 0.000 0.479 35 K N 2.328 122.744 120.400 0.026 0.000 2.184 35 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 35 K C 2.213 178.829 176.600 0.027 0.000 1.048 35 K CA 2.445 58.747 56.287 0.025 0.000 0.931 35 K CB -0.866 31.644 32.500 0.016 0.000 0.718 35 K HN 0.982 nan 8.250 nan 0.000 0.465 36 T N -1.421 113.147 114.554 0.024 0.000 2.571 36 T HA -0.155 4.195 4.350 -0.000 0.000 0.255 36 T C 1.564 176.283 174.700 0.031 0.000 1.100 36 T CA 1.344 63.459 62.100 0.024 0.000 1.199 36 T CB -0.693 68.187 68.868 0.019 0.000 0.870 36 T HN 0.301 nan 8.240 nan 0.000 0.399 37 E N 1.174 121.391 120.200 0.028 0.000 2.172 37 E HA -0.205 4.145 4.350 -0.000 0.000 0.213 37 E C 1.985 178.611 176.600 0.043 0.000 1.051 37 E CA 1.779 58.197 56.400 0.031 0.000 0.860 37 E CB -0.631 29.082 29.700 0.022 0.000 0.755 37 E HN 0.693 nan 8.360 nan 0.000 0.462 38 I N 0.624 121.221 120.570 0.046 0.000 2.090 38 I HA -0.367 3.803 4.170 -0.000 0.000 0.236 38 I C 2.318 178.473 176.117 0.062 0.000 1.064 38 I CA 1.783 63.118 61.300 0.058 0.000 1.324 38 I CB -0.181 37.859 38.000 0.067 0.000 1.044 38 I HN 0.022 nan 8.210 nan 0.000 0.399 39 K N 0.449 120.882 120.400 0.054 0.000 2.144 39 K HA -0.338 3.982 4.320 -0.000 0.000 0.209 39 K C 1.624 178.254 176.600 0.051 0.000 1.047 39 K CA 2.481 58.799 56.287 0.051 0.000 0.927 39 K CB -0.346 32.175 32.500 0.036 0.000 0.716 39 K HN 0.674 nan 8.250 nan 0.000 0.454 40 D N -0.875 119.557 120.400 0.054 0.000 2.036 40 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 40 D C 1.581 177.927 176.300 0.077 0.000 0.976 40 D CA 2.165 56.204 54.000 0.065 0.000 0.918 40 D CB -0.387 40.465 40.800 0.086 0.000 1.094 40 D HN 0.198 nan 8.370 nan 0.000 0.459 41 A N -0.011 122.885 122.820 0.127 0.000 1.670 41 A HA -0.397 3.923 4.320 -0.000 0.000 0.312 41 A C 2.365 179.988 177.584 0.066 0.000 3.495 41 A CA 3.377 55.496 52.037 0.138 0.000 0.917 41 A CB -1.891 17.160 19.000 0.084 0.000 0.783 41 A HN 0.653 nan 8.150 nan 0.000 0.530 42 I N -0.302 120.298 120.570 0.051 0.000 2.074 42 I HA -0.371 3.799 4.170 -0.000 0.000 0.238 42 I C 2.457 178.621 176.117 0.079 0.000 1.037 42 I CA 2.723 64.042 61.300 0.032 0.000 1.301 42 I CB -0.884 37.139 38.000 0.038 0.000 1.016 42 I HN 0.644 nan 8.210 nan 0.000 0.400 43 Q N -0.269 119.558 119.800 0.044 0.000 1.943 43 Q HA -0.318 4.022 4.340 -0.000 0.000 0.213 43 Q C 2.194 178.191 176.000 -0.006 0.000 1.017 43 Q CA 2.273 58.094 55.803 0.031 0.000 0.874 43 Q CB -0.643 28.095 28.738 -0.001 0.000 0.960 43 Q HN 0.594 nan 8.270 nan 0.000 0.417 44 Q N -0.514 119.191 119.800 -0.158 0.000 2.376 44 Q HA -0.136 4.204 4.340 -0.000 0.000 0.211 44 Q C 1.790 177.623 176.000 -0.280 0.000 0.986 44 Q CA 1.396 56.981 55.803 -0.363 0.000 0.886 44 Q CB -0.237 27.898 28.738 -1.004 0.000 0.927 44 Q HN 0.442 nan 8.270 nan 0.000 0.457 45 A N -0.925 121.859 122.820 -0.061 0.000 1.935 45 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 45 A C 0.896 178.659 177.584 0.298 0.000 1.178 45 A CA 0.549 52.689 52.037 0.171 0.000 0.640 45 A CB 0.028 19.275 19.000 0.412 0.000 0.825 45 A HN 0.226 nan 8.150 nan 0.000 0.447 46 F N 0.262 120.219 119.950 0.011 0.000 2.791 46 F HA 0.409 4.936 4.527 -0.000 0.000 0.308 46 F C 1.401 177.189 175.800 -0.020 0.000 1.138 46 F CA -0.848 57.155 58.000 0.004 0.000 1.294 46 F CB -0.177 38.815 39.000 -0.015 0.000 0.975 46 F HN 0.219 nan 8.300 nan 0.000 0.512 47 G N 1.818 110.671 108.800 0.087 0.000 2.144 47 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.251 47 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.251 47 G C -0.542 174.388 174.900 0.050 0.000 0.780 47 G CA 0.837 45.954 45.100 0.028 0.000 1.183 47 G HN 0.613 nan 8.290 nan 0.000 0.345 48 V N 2.899 122.844 119.914 0.052 0.000 2.915 48 V HA 0.576 4.696 4.120 -0.000 0.000 0.273 48 V C 0.473 176.593 176.094 0.044 0.000 1.538 48 V CA -0.155 62.176 62.300 0.051 0.000 0.946 48 V CB 1.308 33.174 31.823 0.072 0.000 1.183 48 V HN 1.323 nan 8.190 nan 0.000 0.446 49 R N 4.786 125.306 120.500 0.032 0.000 2.896 49 R HA 0.794 5.134 4.340 -0.000 0.000 0.258 49 R C -1.029 175.293 176.300 0.038 0.000 1.240 49 R CA -0.219 55.898 56.100 0.027 0.000 1.109 49 R CB 0.673 30.985 30.300 0.020 0.000 1.081 49 R HN 0.611 nan 8.270 nan 0.000 0.562 50 V N -0.304 119.628 119.914 0.030 0.000 3.048 50 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 50 V C 0.467 176.571 176.094 0.016 0.000 1.214 50 V CA -0.706 61.612 62.300 0.029 0.000 0.984 50 V CB 2.095 33.937 31.823 0.031 0.000 1.054 50 V HN 0.834 nan 8.190 nan 0.000 0.430 51 I N 1.175 121.751 120.570 0.009 0.000 3.194 51 I HA 0.420 4.590 4.170 -0.000 0.000 0.271 51 I C 1.145 177.257 176.117 -0.008 0.000 1.150 51 I CA 0.743 62.043 61.300 -0.000 0.000 1.440 51 I CB 0.401 38.398 38.000 -0.004 0.000 1.276 51 I HN 0.704 nan 8.210 nan 0.000 0.457 52 G N 1.352 110.142 108.800 -0.017 0.000 2.513 52 G HA2 0.658 4.618 3.960 -0.000 0.000 0.317 52 G HA3 0.658 4.618 3.960 -0.000 0.000 0.317 52 G C -1.657 173.224 174.900 -0.032 0.000 1.277 52 G CA -0.171 44.913 45.100 -0.027 0.000 0.955 52 G HN -0.053 nan 8.290 nan 0.000 0.484 53 I N 1.007 121.560 120.570 -0.029 0.000 2.785 53 I HA 0.800 4.970 4.170 -0.000 0.000 0.302 53 I C -0.363 175.731 176.117 -0.039 0.000 1.069 53 I CA -0.701 60.581 61.300 -0.031 0.000 1.045 53 I CB 2.587 40.581 38.000 -0.010 0.000 1.236 53 I HN 0.653 nan 8.210 nan 0.000 0.429 54 S N 3.341 119.012 115.700 -0.049 0.000 2.626 54 S HA 0.704 5.174 4.470 -0.000 0.000 0.275 54 S C -0.781 173.786 174.600 -0.054 0.000 1.175 54 S CA -0.593 57.576 58.200 -0.052 0.000 0.982 54 S CB 1.284 64.441 63.200 -0.073 0.000 1.093 54 S HN 0.859 nan 8.310 nan 0.000 0.472 55 T N 3.260 117.794 114.554 -0.033 0.000 2.883 55 T HA 0.819 5.169 4.350 -0.000 0.000 0.301 55 T C -1.678 173.015 174.700 -0.011 0.000 1.158 55 T CA -0.448 61.638 62.100 -0.024 0.000 1.007 55 T CB 1.420 70.291 68.868 0.004 0.000 1.186 55 T HN 0.724 nan 8.240 nan 0.000 0.499 56 M N 2.380 121.980 119.600 -0.000 0.000 2.895 56 M HA 0.430 4.910 4.480 -0.000 0.000 0.271 56 M C -1.281 175.051 176.300 0.054 0.000 1.174 56 M CA -0.783 54.528 55.300 0.019 0.000 0.816 56 M CB 1.991 34.594 32.600 0.005 0.000 1.647 56 M HN 0.672 nan 8.290 nan 0.000 0.506 57 N N 0.187 118.925 118.700 0.064 0.000 2.476 57 N HA 0.847 5.587 4.740 -0.000 0.000 0.276 57 N C -1.202 174.376 175.510 0.113 0.000 1.204 57 N CA -0.421 52.687 53.050 0.096 0.000 0.974 57 N CB 1.947 40.477 38.487 0.072 0.000 1.204 57 N HN 0.385 nan 8.380 nan 0.000 0.543 58 V N 0.966 120.964 119.914 0.140 0.000 2.924 58 V HA 0.329 4.449 4.120 -0.000 0.000 0.300 58 V C -2.324 173.827 176.094 0.095 0.000 1.227 58 V CA -1.132 61.253 62.300 0.141 0.000 0.954 58 V CB 2.879 34.850 31.823 0.247 0.000 1.055 58 V HN 0.612 nan 8.190 nan 0.000 0.429 59 P HA 0.450 nan 4.420 nan 0.000 0.289 59 P C 0.048 177.359 177.300 0.019 0.000 1.299 59 P CA 0.307 63.428 63.100 0.035 0.000 0.766 59 P CB 2.105 33.824 31.700 0.033 0.000 1.226 60 G N -1.164 107.639 108.800 0.005 0.000 2.509 60 G HA2 0.095 4.055 3.960 -0.000 0.000 0.168 60 G HA3 0.095 4.055 3.960 -0.000 0.000 0.168 60 G C -0.093 174.807 174.900 0.001 0.000 1.415 60 G CA -0.067 45.029 45.100 -0.008 0.000 0.686 60 G HN 0.642 nan 8.290 nan 0.000 0.677 61 K N 1.232 121.632 120.400 0.001 0.000 5.307 61 K HA -0.232 4.088 4.320 -0.000 0.000 0.461 61 K C 0.561 177.166 176.600 0.009 0.000 1.070 61 K CA 1.168 57.460 56.287 0.008 0.000 1.173 61 K CB -0.535 31.973 32.500 0.012 0.000 1.918 61 K HN 0.858 nan 8.250 nan 0.000 0.321 62 R N 2.172 122.678 120.500 0.009 0.000 3.326 62 R HA 0.580 4.920 4.340 -0.000 0.000 0.149 62 R C -1.024 175.288 176.300 0.019 0.000 0.820 62 R CA -0.462 55.645 56.100 0.012 0.000 0.573 62 R CB 0.676 30.979 30.300 0.005 0.000 1.019 62 R HN 0.592 nan 8.270 nan 0.000 0.362 63 K N -1.177 119.235 120.400 0.019 0.000 8.661 63 K HA 0.031 4.351 4.320 -0.000 0.000 1.014 63 K C -1.058 175.558 176.600 0.026 0.000 1.020 63 K CA -0.430 55.875 56.287 0.030 0.000 0.849 63 K CB 0.008 32.536 32.500 0.047 0.000 1.430 63 K HN 0.586 nan 8.250 nan 0.000 0.636 64 R N 0.297 120.817 120.500 0.032 0.000 2.038 64 R HA 0.397 4.737 4.340 -0.000 0.000 0.214 64 R C 0.441 176.759 176.300 0.030 0.000 1.249 64 R CA 1.005 57.121 56.100 0.026 0.000 1.025 64 R CB 0.223 30.538 30.300 0.025 0.000 0.911 64 R HN 0.383 nan 8.270 nan 0.000 0.456 65 V N -1.973 117.967 119.914 0.044 0.000 3.089 65 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 65 V C -0.671 175.466 176.094 0.072 0.000 1.433 65 V CA -0.654 61.671 62.300 0.041 0.000 1.025 65 V CB 1.167 33.007 31.823 0.030 0.000 1.077 65 V HN 0.649 nan 8.190 nan 0.000 0.478 66 G N 0.639 109.464 108.800 0.042 0.000 2.879 66 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 66 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 66 G C -0.290 174.549 174.900 -0.102 0.000 1.115 66 G CA -0.164 44.951 45.100 0.026 0.000 0.770 66 G HN 0.796 nan 8.290 nan 0.000 0.601 67 R N 0.748 121.052 120.500 -0.326 0.000 2.514 67 R HA 0.124 4.464 4.340 -0.000 0.000 0.216 67 R C 0.463 176.519 176.300 -0.405 0.000 1.295 67 R CA 0.411 56.314 56.100 -0.328 0.000 1.246 67 R CB -0.210 29.878 30.300 -0.353 0.000 1.057 67 R HN 0.362 nan 8.270 nan 0.000 0.490 68 F N 0.954 120.903 119.950 -0.003 0.000 2.730 68 F HA 0.116 4.643 4.527 -0.000 0.000 0.295 68 F C 1.037 176.835 175.800 -0.003 0.000 1.143 68 F CA -1.679 56.319 58.000 -0.003 0.000 1.367 68 F CB -0.692 38.306 39.000 -0.004 0.000 0.970 68 F HN -0.096 nan 8.300 nan 0.000 0.514 69 I N -0.897 119.732 120.570 0.098 0.000 4.891 69 I HA -0.261 3.909 4.170 -0.000 0.000 0.041 69 I C 1.110 177.273 176.117 0.076 0.000 0.647 69 I CA 0.596 61.935 61.300 0.066 0.000 0.271 69 I CB -1.421 36.606 38.000 0.045 0.000 0.394 69 I HN 0.184 nan 8.210 nan 0.000 0.198 70 G N -1.033 107.799 108.800 0.052 0.000 3.251 70 G HA2 0.703 4.663 3.960 -0.000 0.000 0.248 70 G HA3 0.703 4.663 3.960 -0.000 0.000 0.248 70 G C -1.367 173.552 174.900 0.032 0.000 1.320 70 G CA 0.141 45.265 45.100 0.040 0.000 0.982 70 G HN 1.036 nan 8.290 nan 0.000 0.575 71 Q N -0.637 119.174 119.800 0.018 0.000 2.574 71 Q HA 0.242 4.582 4.340 -0.000 0.000 0.265 71 Q C -0.910 175.091 176.000 0.003 0.000 0.975 71 Q CA -0.814 54.995 55.803 0.011 0.000 0.923 71 Q CB 1.637 30.379 28.738 0.006 0.000 1.518 71 Q HN 0.512 nan 8.270 nan 0.000 0.401 72 R N 1.705 122.207 120.500 0.003 0.000 2.707 72 R HA 0.267 4.607 4.340 -0.000 0.000 0.270 72 R C 0.210 176.503 176.300 -0.012 0.000 1.083 72 R CA -0.074 56.026 56.100 -0.001 0.000 1.182 72 R CB 0.163 30.466 30.300 0.006 0.000 1.084 72 R HN 0.699 nan 8.270 nan 0.000 0.528 73 N N 0.439 119.126 118.700 -0.022 0.000 2.360 73 N HA -0.017 4.723 4.740 -0.000 0.000 0.211 73 N C -0.840 174.649 175.510 -0.035 0.000 1.147 73 N CA -0.052 52.974 53.050 -0.041 0.000 0.866 73 N CB 0.338 38.781 38.487 -0.072 0.000 1.206 73 N HN 0.433 nan 8.380 nan 0.000 0.478 74 D N 1.688 122.078 120.400 -0.016 0.000 6.617 74 D HA -0.160 4.480 4.640 -0.000 0.000 0.260 74 D C -0.069 176.240 176.300 0.015 0.000 1.712 74 D CA 1.167 55.174 54.000 0.012 0.000 1.670 74 D CB 0.309 41.121 40.800 0.020 0.000 0.808 74 D HN 0.275 nan 8.370 nan 0.000 0.483 75 R N 1.291 121.830 120.500 0.066 0.000 2.912 75 R HA 0.561 4.901 4.340 -0.000 0.000 0.262 75 R C 0.181 176.635 176.300 0.258 0.000 1.057 75 R CA -0.859 55.326 56.100 0.140 0.000 0.981 75 R CB 1.769 32.111 30.300 0.070 0.000 1.201 75 R HN 0.190 nan 8.270 nan 0.000 0.484 76 K N 1.747 122.351 120.400 0.339 0.000 2.920 76 K HA 0.152 4.472 4.320 -0.000 0.000 0.175 76 K C -0.940 175.808 176.600 0.248 0.000 1.099 76 K CA -0.345 56.089 56.287 0.245 0.000 0.939 76 K CB 0.660 33.251 32.500 0.152 0.000 1.148 76 K HN 0.417 nan 8.250 nan 0.000 0.613 77 K N 1.347 121.875 120.400 0.214 0.000 2.440 77 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 77 K C -0.968 175.553 176.600 -0.131 0.000 0.980 77 K CA 0.335 56.493 56.287 -0.215 0.000 0.953 77 K CB 0.663 32.700 32.500 -0.771 0.000 0.925 77 K HN 0.430 nan 8.250 nan 0.000 0.497 78 A N 3.662 126.376 122.820 -0.177 0.000 2.604 78 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 78 A C -1.415 176.045 177.584 -0.207 0.000 1.067 78 A CA -0.945 51.023 52.037 -0.115 0.000 0.683 78 A CB 1.052 20.052 19.000 -0.001 0.000 1.281 78 A HN 0.644 nan 8.150 nan 0.000 0.407 79 I N 1.934 122.392 120.570 -0.187 0.000 2.512 79 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 79 I C 0.143 176.154 176.117 -0.176 0.000 1.069 79 I CA -1.004 60.145 61.300 -0.251 0.000 1.056 79 I CB 1.818 39.677 38.000 -0.235 0.000 1.229 79 I HN 0.663 nan 8.210 nan 0.000 0.429 80 V N 3.158 122.955 119.914 -0.194 0.000 3.503 80 V HA 0.697 4.817 4.120 -0.000 0.000 0.294 80 V C -0.185 175.852 176.094 -0.095 0.000 1.102 80 V CA -0.686 61.558 62.300 -0.093 0.000 0.979 80 V CB 1.819 33.632 31.823 -0.016 0.000 1.240 80 V HN 0.941 nan 8.190 nan 0.000 0.444 81 R N 0.606 121.084 120.500 -0.036 0.000 2.585 81 R HA 0.496 4.836 4.340 -0.000 0.000 0.288 81 R C -1.403 174.909 176.300 0.021 0.000 1.194 81 R CA -0.617 55.462 56.100 -0.035 0.000 1.006 81 R CB 1.131 31.397 30.300 -0.057 0.000 1.229 81 R HN 0.911 nan 8.270 nan 0.000 0.412 82 L N 2.763 124.032 121.223 0.077 0.000 2.479 82 L HA 0.511 4.851 4.340 -0.000 0.000 0.248 82 L C 1.462 178.363 176.870 0.052 0.000 1.205 82 L CA -0.459 54.435 54.840 0.089 0.000 0.817 82 L CB 0.266 42.419 42.059 0.156 0.000 1.162 82 L HN 0.735 nan 8.230 nan 0.000 0.486 83 A N 0.386 123.234 122.820 0.046 0.000 2.238 83 A HA -0.052 4.268 4.320 -0.000 0.000 0.276 83 A C 1.187 178.789 177.584 0.029 0.000 1.464 83 A CA 0.413 52.467 52.037 0.029 0.000 0.835 83 A CB -0.246 18.770 19.000 0.025 0.000 1.277 83 A HN 0.826 nan 8.150 nan 0.000 0.534 84 E N -0.912 119.301 120.200 0.021 0.000 2.482 84 E HA 0.104 4.454 4.350 -0.000 0.000 0.196 84 E C 0.954 177.572 176.600 0.029 0.000 1.047 84 E CA 0.625 57.035 56.400 0.018 0.000 0.869 84 E CB -0.445 29.260 29.700 0.009 0.000 0.836 84 E HN 0.634 nan 8.360 nan 0.000 0.520 85 G N 1.561 110.383 108.800 0.037 0.000 2.985 85 G HA2 0.072 4.032 3.960 -0.000 0.000 0.282 85 G HA3 0.072 4.032 3.960 -0.000 0.000 0.282 85 G C -0.350 174.590 174.900 0.067 0.000 0.791 85 G CA -0.445 44.680 45.100 0.042 0.000 1.934 85 G HN 0.186 nan 8.290 nan 0.000 0.563 86 Q N 0.954 120.800 119.800 0.076 0.000 2.651 86 Q HA 0.403 4.743 4.340 -0.000 0.000 0.224 86 Q C 0.878 176.962 176.000 0.141 0.000 1.094 86 Q CA 0.884 56.767 55.803 0.133 0.000 1.018 86 Q CB 0.501 29.299 28.738 0.099 0.000 1.292 86 Q HN 1.084 nan 8.270 nan 0.000 0.588 87 S N -1.326 114.524 115.700 0.252 0.000 3.155 87 S HA -0.134 4.336 4.470 -0.000 0.000 0.857 87 S C -0.845 173.678 174.600 -0.129 0.000 1.046 87 S CA 0.139 58.401 58.200 0.104 0.000 1.228 87 S CB -1.567 61.672 63.200 0.064 0.000 0.867 87 S HN 0.752 nan 8.310 nan 0.000 0.250 88 I N -0.278 120.083 120.570 -0.349 0.000 2.433 88 I HA 0.810 4.980 4.170 -0.000 0.000 0.292 88 I C 1.044 177.141 176.117 -0.034 0.000 1.001 88 I CA -0.618 60.552 61.300 -0.216 0.000 1.119 88 I CB 1.279 39.054 38.000 -0.375 0.000 1.289 88 I HN 0.964 nan 8.210 nan 0.000 0.438 89 E N 3.929 124.138 120.200 0.016 0.000 3.626 89 E HA -0.436 3.914 4.350 -0.000 0.000 0.491 89 E C 1.001 177.594 176.600 -0.012 0.000 1.665 89 E CA 2.790 59.174 56.400 -0.028 0.000 1.182 89 E CB -1.008 28.640 29.700 -0.087 0.000 1.106 89 E HN 0.977 nan 8.360 nan 0.000 0.367 90 A N -1.717 121.108 122.820 0.009 0.000 2.679 90 A HA 0.185 4.505 4.320 -0.000 0.000 0.168 90 A C 0.738 178.355 177.584 0.056 0.000 1.561 90 A CA -0.207 51.844 52.037 0.024 0.000 1.139 90 A CB 0.583 19.591 19.000 0.015 0.000 1.395 90 A HN 0.168 nan 8.150 nan 0.000 0.483 91 L N 0.994 122.265 121.223 0.080 0.000 2.869 91 L HA 0.148 4.488 4.340 -0.000 0.000 0.259 91 L C 1.714 178.670 176.870 0.144 0.000 1.162 91 L CA 1.388 56.307 54.840 0.131 0.000 0.975 91 L CB -1.848 40.322 42.059 0.185 0.000 1.217 91 L HN 0.575 nan 8.230 nan 0.000 0.418 92 A N -0.143 122.734 122.820 0.095 0.000 1.997 92 A HA 0.287 4.607 4.320 -0.000 0.000 0.214 92 A C 2.097 179.702 177.584 0.035 0.000 1.458 92 A CA 0.654 52.745 52.037 0.090 0.000 0.692 92 A CB -0.919 18.129 19.000 0.081 0.000 1.145 92 A HN 0.343 nan 8.150 nan 0.000 0.515 93 G N 0.290 109.116 108.800 0.042 0.000 2.615 93 G HA2 0.049 4.009 3.960 -0.000 0.000 0.213 93 G HA3 0.049 4.009 3.960 -0.000 0.000 0.213 93 G C 0.666 175.692 174.900 0.211 0.000 1.135 93 G CA 0.608 45.740 45.100 0.054 0.000 0.772 93 G HN 0.686 nan 8.290 nan 0.000 0.542 94 Q N 0.000 119.957 119.800 0.261 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.997 55.803 0.323 0.000 1.022 94 Q CB 0.000 29.000 28.738 0.436 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481