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 1z7u_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXTTDKQT SINLALSTIN GKWKLSLXDE LFQGTKRNGE LXRALDGITQ DATA SEQUENCE RVLTDRLREX EKDGLVHRES FNELPPRVEY TLTPEGYALY DALSSLCHWG DATA SEQUENCE ETFAQKKARL N 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 0.000 174.596 174.600 -0.007 0.000 1.055 -2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N 1.398 120.091 118.700 -0.012 0.000 2.753 -1 N HA -0.164 4.570 4.740 -0.009 0.000 0.251 -1 N C 0.427 175.930 175.510 -0.011 0.000 1.097 -1 N CA 0.408 53.449 53.050 -0.014 0.000 0.786 -1 N CB -1.505 36.972 38.487 -0.016 0.000 1.137 -1 N HN 1.015 nan 8.380 nan 0.000 0.566 3 T N 3.189 117.738 114.554 -0.008 0.000 2.744 3 T HA 0.504 4.849 4.350 -0.009 0.000 0.291 3 T C -0.702 173.991 174.700 -0.012 0.000 0.957 3 T CA -0.242 61.852 62.100 -0.009 0.000 1.002 3 T CB 1.372 70.235 68.868 -0.009 0.000 0.919 3 T HN 0.304 nan 8.240 nan 0.000 0.468 4 D N 2.516 122.908 120.400 -0.012 0.000 2.346 4 D HA 0.091 4.726 4.640 -0.009 0.000 0.260 4 D C 1.245 177.533 176.300 -0.019 0.000 1.252 4 D CA 0.079 54.070 54.000 -0.015 0.000 0.895 4 D CB 0.747 41.539 40.800 -0.014 0.000 1.097 4 D HN 0.430 nan 8.370 nan 0.000 0.489 5 K N 2.894 123.279 120.400 -0.023 0.000 2.057 5 K HA -0.220 4.094 4.320 -0.009 0.000 0.207 5 K C 1.702 178.283 176.600 -0.032 0.000 1.049 5 K CA 1.130 57.400 56.287 -0.029 0.000 0.931 5 K CB 0.103 32.582 32.500 -0.036 0.000 0.714 5 K HN 0.581 nan 8.250 nan 0.000 0.440 6 Q N -0.246 119.535 119.800 -0.031 0.000 2.046 6 Q HA -0.137 4.197 4.340 -0.009 0.000 0.200 6 Q C 1.718 177.703 176.000 -0.026 0.000 0.975 6 Q CA 2.153 57.936 55.803 -0.032 0.000 0.836 6 Q CB -0.008 28.711 28.738 -0.031 0.000 0.896 6 Q HN 0.336 nan 8.270 nan 0.000 0.428 7 T N 0.416 114.958 114.554 -0.021 0.000 2.684 7 T HA -0.181 4.163 4.350 -0.009 0.000 0.267 7 T C 1.965 176.656 174.700 -0.015 0.000 1.036 7 T CA 1.739 63.830 62.100 -0.016 0.000 1.148 7 T CB -0.346 68.515 68.868 -0.013 0.000 0.863 7 T HN 0.507 nan 8.240 nan 0.000 0.436 8 S N 0.829 116.519 115.700 -0.016 0.000 2.446 8 S HA 0.099 4.563 4.470 -0.009 0.000 0.225 8 S C 2.076 176.665 174.600 -0.018 0.000 1.016 8 S CA 0.186 58.378 58.200 -0.014 0.000 0.943 8 S CB -0.648 62.545 63.200 -0.011 0.000 0.786 8 S HN 0.449 nan 8.310 nan 0.000 0.508 9 I N 2.721 123.275 120.570 -0.026 0.000 2.127 9 I HA -0.232 3.933 4.170 -0.009 0.000 0.241 9 I C 2.444 178.545 176.117 -0.027 0.000 1.075 9 I CA 1.426 62.707 61.300 -0.032 0.000 1.334 9 I CB -0.583 37.390 38.000 -0.045 0.000 1.040 9 I HN 0.278 nan 8.210 nan 0.000 0.405 10 N N 0.582 119.267 118.700 -0.025 0.000 2.104 10 N HA -0.192 4.543 4.740 -0.009 0.000 0.190 10 N C 1.740 177.242 175.510 -0.014 0.000 1.024 10 N CA 1.252 54.290 53.050 -0.020 0.000 0.853 10 N CB -0.524 37.952 38.487 -0.018 0.000 1.008 10 N HN 0.156 nan 8.380 nan 0.000 0.424 11 L N 1.006 122.223 121.223 -0.011 0.000 2.046 11 L HA -0.009 4.326 4.340 -0.009 0.000 0.208 11 L C 2.128 178.996 176.870 -0.003 0.000 1.077 11 L CA 1.377 56.214 54.840 -0.005 0.000 0.747 11 L CB -1.130 40.927 42.059 -0.003 0.000 0.896 11 L HN 0.140 nan 8.230 nan 0.000 0.432 12 A N -0.819 121.998 122.820 -0.005 0.000 1.877 12 A HA -0.194 4.120 4.320 -0.009 0.000 0.216 12 A C 2.278 179.860 177.584 -0.004 0.000 1.186 12 A CA 1.944 53.980 52.037 -0.002 0.000 0.620 12 A CB -0.852 18.145 19.000 -0.006 0.000 0.822 12 A HN 0.441 nan 8.150 nan 0.000 0.443 13 L N 0.481 121.697 121.223 -0.011 0.000 2.083 13 L HA -0.175 4.159 4.340 -0.009 0.000 0.209 13 L C 2.963 179.828 176.870 -0.007 0.000 1.083 13 L CA 1.491 56.323 54.840 -0.013 0.000 0.752 13 L CB -0.463 41.584 42.059 -0.021 0.000 0.899 13 L HN 0.626 nan 8.230 nan 0.000 0.433 14 S N -1.062 114.635 115.700 -0.005 0.000 2.442 14 S HA -0.183 4.281 4.470 -0.009 0.000 0.236 14 S C 1.962 176.566 174.600 0.006 0.000 1.007 14 S CA 1.427 59.627 58.200 -0.001 0.000 0.965 14 S CB -0.826 62.374 63.200 -0.001 0.000 0.773 14 S HN 0.591 nan 8.310 nan 0.000 0.504 15 T N -2.020 112.539 114.554 0.008 0.000 3.085 15 T HA 0.245 4.590 4.350 -0.009 0.000 0.263 15 T C 1.135 175.846 174.700 0.019 0.000 1.127 15 T CA 0.516 62.626 62.100 0.015 0.000 1.103 15 T CB -0.139 68.740 68.868 0.019 0.000 0.921 15 T HN 0.385 nan 8.240 nan 0.000 0.510 16 I N 1.702 122.280 120.570 0.013 0.000 4.541 16 I HA 0.292 4.457 4.170 -0.009 0.000 0.337 16 I C 0.908 177.029 176.117 0.007 0.000 1.338 16 I CA -0.274 61.035 61.300 0.015 0.000 1.244 16 I CB 0.631 38.638 38.000 0.012 0.000 1.417 16 I HN 0.232 nan 8.210 nan 0.000 0.501 17 N N 0.161 118.862 118.700 0.001 0.000 2.373 17 N HA 0.175 4.910 4.740 -0.009 0.000 0.181 17 N C 1.127 176.631 175.510 -0.010 0.000 1.082 17 N CA 0.537 53.581 53.050 -0.010 0.000 0.885 17 N CB -0.644 37.834 38.487 -0.015 0.000 0.977 17 N HN 0.144 nan 8.380 nan 0.000 0.462 18 G N 0.623 109.426 108.800 0.005 0.000 2.559 18 G HA2 0.015 3.969 3.960 -0.009 0.000 0.235 18 G HA3 0.015 3.969 3.960 -0.009 0.000 0.235 18 G C -0.337 174.571 174.900 0.013 0.000 1.266 18 G CA -0.493 44.615 45.100 0.014 0.000 0.847 18 G HN 0.330 nan 8.290 nan 0.000 0.583 19 K N 0.594 120.996 120.400 0.004 0.000 2.524 19 K HA -0.037 4.278 4.320 -0.009 0.000 0.279 19 K C 0.121 176.768 176.600 0.078 0.000 0.993 19 K CA 0.393 56.635 56.287 -0.075 0.000 1.030 19 K CB 0.098 32.546 32.500 -0.087 0.000 0.891 19 K HN 0.740 nan 8.250 nan 0.000 0.488 20 W N 0.656 121.952 121.300 -0.007 0.000 1.281 20 W HA -0.367 4.287 4.660 -0.010 0.000 0.233 20 W C 1.241 177.756 176.519 -0.008 0.000 0.961 20 W CA 1.080 58.420 57.345 -0.009 0.000 0.387 20 W CB -1.084 28.367 29.460 -0.016 0.000 1.962 20 W HN 0.678 nan 8.180 nan 0.000 1.278 21 K N 0.086 120.589 120.400 0.171 0.000 2.057 21 K HA -0.107 4.207 4.320 -0.009 0.000 0.206 21 K C 1.771 178.426 176.600 0.093 0.000 1.050 21 K CA 1.527 57.882 56.287 0.114 0.000 0.935 21 K CB -0.512 32.031 32.500 0.072 0.000 0.715 21 K HN 0.167 nan 8.250 nan 0.000 0.439 22 L N 1.248 122.510 121.223 0.065 0.000 2.046 22 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 22 L C 2.091 179.014 176.870 0.090 0.000 1.077 22 L CA 1.713 56.585 54.840 0.053 0.000 0.747 22 L CB -0.408 41.657 42.059 0.008 0.000 0.896 22 L HN -0.003 nan 8.230 nan 0.000 0.432 23 S N -0.455 115.314 115.700 0.114 0.000 2.368 23 S HA -0.070 4.394 4.470 -0.009 0.000 0.225 23 S C 0.979 175.674 174.600 0.157 0.000 1.030 23 S CA 0.296 58.590 58.200 0.157 0.000 0.999 23 S CB -0.425 62.923 63.200 0.247 0.000 0.844 23 S HN 0.167 nan 8.310 nan 0.000 0.459 27 E N 1.138 121.423 120.200 0.142 0.000 2.072 27 E HA 0.002 4.346 4.350 -0.009 0.000 0.191 27 E C 2.316 178.968 176.600 0.087 0.000 0.985 27 E CA 0.643 57.106 56.400 0.104 0.000 0.801 27 E CB 0.050 29.794 29.700 0.074 0.000 0.750 27 E HN 0.377 nan 8.360 nan 0.000 0.452 28 L N -0.194 121.074 121.223 0.076 0.000 2.156 28 L HA -0.078 4.256 4.340 -0.009 0.000 0.208 28 L C 2.411 179.282 176.870 0.001 0.000 1.095 28 L CA 0.510 55.373 54.840 0.038 0.000 0.770 28 L CB -0.398 41.672 42.059 0.018 0.000 0.914 28 L HN 0.032 nan 8.230 nan 0.000 0.439 29 F N 1.100 120.960 119.950 -0.149 0.000 2.161 29 F HA -0.207 4.318 4.527 -0.005 0.000 0.300 29 F C 2.261 178.018 175.800 -0.072 0.000 1.089 29 F CA 1.317 59.173 58.000 -0.240 0.000 1.282 29 F CB -0.028 38.593 39.000 -0.631 0.000 1.010 29 F HN 0.071 nan 8.300 nan 0.000 0.485 30 Q N 1.366 121.172 119.800 0.010 0.000 2.265 30 Q HA 0.289 4.624 4.340 -0.009 0.000 0.217 30 Q C 0.693 176.667 176.000 -0.044 0.000 0.916 30 Q CA 0.658 56.445 55.803 -0.026 0.000 0.948 30 Q CB -0.637 28.149 28.738 0.079 0.000 1.020 30 Q HN 0.541 nan 8.270 nan 0.000 0.462 31 G N -0.025 108.738 108.800 -0.062 0.000 2.555 31 G HA2 -0.201 3.753 3.960 -0.009 0.000 0.686 31 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.686 31 G C -0.464 174.450 174.900 0.023 0.000 1.275 31 G CA -0.532 44.554 45.100 -0.024 0.000 0.871 31 G HN 0.072 nan 8.290 nan 0.000 0.603 32 T N 0.849 115.428 114.554 0.041 0.000 2.923 32 T HA 0.413 4.757 4.350 -0.009 0.000 0.304 32 T C 0.053 174.796 174.700 0.073 0.000 1.044 32 T CA 0.607 62.751 62.100 0.073 0.000 1.141 32 T CB -0.096 68.816 68.868 0.074 0.000 1.023 32 T HN 0.566 nan 8.240 nan 0.000 0.533 33 K N 4.172 124.643 120.400 0.118 0.000 2.464 33 K HA 0.427 4.741 4.320 -0.009 0.000 0.253 33 K C -0.338 176.374 176.600 0.187 0.000 0.933 33 K CA -0.794 55.564 56.287 0.119 0.000 0.801 33 K CB 2.200 34.763 32.500 0.104 0.000 1.271 33 K HN 0.624 nan 8.250 nan 0.000 0.430 34 R N 0.909 121.488 120.500 0.133 0.000 2.573 34 R HA 0.225 4.560 4.340 -0.009 0.000 0.272 34 R C 1.471 177.866 176.300 0.159 0.000 1.009 34 R CA -0.583 55.612 56.100 0.158 0.000 1.059 34 R CB 0.707 31.049 30.300 0.070 0.000 1.112 34 R HN 0.640 nan 8.270 nan 0.000 0.517 35 N N 1.278 120.095 118.700 0.195 0.000 2.060 35 N HA -0.190 4.545 4.740 -0.009 0.000 0.195 35 N C 1.532 177.053 175.510 0.018 0.000 1.028 35 N CA 2.166 55.274 53.050 0.096 0.000 0.861 35 N CB -0.195 38.365 38.487 0.122 0.000 1.029 35 N HN 0.751 nan 8.380 nan 0.000 0.428 36 G N 0.752 109.567 108.800 0.025 0.000 2.418 36 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.217 36 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.217 36 G C 1.442 176.339 174.900 -0.005 0.000 1.158 36 G CA 0.740 45.841 45.100 0.001 0.000 0.771 36 G HN 0.534 nan 8.290 nan 0.000 0.545 37 E N 0.162 120.367 120.200 0.009 0.000 2.085 37 E HA -0.053 4.291 4.350 -0.009 0.000 0.194 37 E C 1.198 177.795 176.600 -0.006 0.000 0.994 37 E CA 0.179 56.583 56.400 0.007 0.000 0.801 37 E CB -0.226 29.487 29.700 0.022 0.000 0.743 37 E HN 0.363 nan 8.360 nan 0.000 0.453 41 A N 1.482 124.299 122.820 -0.005 0.000 1.969 41 A HA 0.105 4.419 4.320 -0.009 0.000 0.218 41 A C 0.905 178.511 177.584 0.035 0.000 1.169 41 A CA 0.853 52.901 52.037 0.020 0.000 0.635 41 A CB -0.193 18.824 19.000 0.028 0.000 0.810 41 A HN 0.096 nan 8.150 nan 0.000 0.445 42 L N 1.178 122.397 121.223 -0.007 0.000 2.287 42 L HA 0.272 4.606 4.340 -0.009 0.000 0.280 42 L C -1.073 175.775 176.870 -0.037 0.000 1.055 42 L CA -0.626 54.220 54.840 0.010 0.000 0.863 42 L CB 0.821 42.803 42.059 -0.127 0.000 1.245 42 L HN 0.101 nan 8.230 nan 0.000 0.432 43 D N 2.486 122.949 120.400 0.106 0.000 2.382 43 D HA 0.366 5.001 4.640 -0.009 0.000 0.259 43 D C 1.061 177.459 176.300 0.163 0.000 1.224 43 D CA 1.483 55.541 54.000 0.096 0.000 0.894 43 D CB 0.811 41.675 40.800 0.108 0.000 1.127 43 D HN 0.739 nan 8.370 nan 0.000 0.487 44 G N 3.289 112.120 108.800 0.052 0.000 2.176 44 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.232 44 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.232 44 G C 0.464 175.366 174.900 0.003 0.000 0.986 44 G CA -0.265 44.891 45.100 0.093 0.000 0.643 44 G HN 0.581 nan 8.290 nan 0.000 0.522 45 I N 2.842 123.201 120.570 -0.351 0.000 2.474 45 I HA 0.485 4.649 4.170 -0.009 0.000 0.287 45 I C 1.279 177.194 176.117 -0.335 0.000 1.048 45 I CA 0.322 61.221 61.300 -0.668 0.000 1.383 45 I CB 0.947 38.136 38.000 -1.351 0.000 1.412 45 I HN 0.331 nan 8.210 nan 0.000 0.531 46 T N 2.472 116.880 114.554 -0.242 0.000 2.918 46 T HA 0.177 4.521 4.350 -0.009 0.000 0.283 46 T C 0.592 175.193 174.700 -0.165 0.000 1.001 46 T CA -0.586 61.426 62.100 -0.146 0.000 1.041 46 T CB 1.661 70.485 68.868 -0.074 0.000 1.028 46 T HN 0.650 nan 8.240 nan 0.000 0.511 47 Q N 0.455 120.187 119.800 -0.113 0.000 2.170 47 Q HA -0.083 4.251 4.340 -0.009 0.000 0.203 47 Q C 2.362 178.309 176.000 -0.087 0.000 0.976 47 Q CA 1.671 57.414 55.803 -0.100 0.000 0.858 47 Q CB -0.305 28.396 28.738 -0.063 0.000 0.907 47 Q HN 0.784 nan 8.270 nan 0.000 0.433 48 R N -1.110 119.349 120.500 -0.067 0.000 2.073 48 R HA -0.091 4.243 4.340 -0.009 0.000 0.234 48 R C 2.065 178.332 176.300 -0.056 0.000 1.134 48 R CA 1.548 57.620 56.100 -0.046 0.000 0.952 48 R CB -0.255 30.029 30.300 -0.027 0.000 0.850 48 R HN 0.225 nan 8.270 nan 0.000 0.433 49 V N 1.365 121.234 119.914 -0.076 0.000 2.295 49 V HA -0.256 3.859 4.120 -0.009 0.000 0.246 49 V C 2.270 178.286 176.094 -0.131 0.000 1.049 49 V CA 1.633 63.885 62.300 -0.079 0.000 1.024 49 V CB -0.571 31.203 31.823 -0.081 0.000 0.648 49 V HN 0.338 nan 8.190 nan 0.000 0.447 50 L N 0.991 122.089 121.223 -0.209 0.000 1.971 50 L HA -0.214 4.120 4.340 -0.009 0.000 0.215 50 L C 2.803 179.577 176.870 -0.159 0.000 1.072 50 L CA 3.037 57.745 54.840 -0.221 0.000 0.758 50 L CB -1.198 40.714 42.059 -0.246 0.000 0.889 50 L HN 0.621 nan 8.230 nan 0.000 0.433 51 T N -3.664 110.820 114.554 -0.117 0.000 2.788 51 T HA -0.233 4.111 4.350 -0.009 0.000 0.268 51 T C 1.688 176.356 174.700 -0.053 0.000 1.044 51 T CA 1.371 63.423 62.100 -0.080 0.000 1.139 51 T CB -0.893 67.954 68.868 -0.035 0.000 0.867 51 T HN 0.510 nan 8.240 nan 0.000 0.454 52 D N 1.065 121.440 120.400 -0.041 0.000 2.106 52 D HA -0.152 4.483 4.640 -0.009 0.000 0.191 52 D C 2.462 178.756 176.300 -0.011 0.000 0.997 52 D CA 1.149 55.139 54.000 -0.015 0.000 0.834 52 D CB -0.121 40.677 40.800 -0.002 0.000 0.956 52 D HN 0.187 nan 8.370 nan 0.000 0.448 53 R N -0.294 120.196 120.500 -0.017 0.000 2.094 53 R HA -0.049 4.285 4.340 -0.009 0.000 0.239 53 R C 2.435 178.719 176.300 -0.026 0.000 1.137 53 R CA 1.104 57.203 56.100 -0.002 0.000 0.943 53 R CB -0.689 29.616 30.300 0.009 0.000 0.850 53 R HN 0.306 nan 8.270 nan 0.000 0.433 54 L N -0.693 120.481 121.223 -0.080 0.000 2.141 54 L HA -0.107 4.227 4.340 -0.009 0.000 0.209 54 L C 2.443 179.306 176.870 -0.013 0.000 1.094 54 L CA 1.147 55.926 54.840 -0.102 0.000 0.763 54 L CB -0.259 41.626 42.059 -0.290 0.000 0.908 54 L HN 0.078 nan 8.230 nan 0.000 0.437 55 R N 0.180 120.678 120.500 -0.003 0.000 2.066 55 R HA -0.056 4.278 4.340 -0.009 0.000 0.232 55 R C 1.014 177.326 176.300 0.020 0.000 1.131 55 R CA 0.830 56.941 56.100 0.020 0.000 0.955 55 R CB -0.037 30.271 30.300 0.014 0.000 0.851 55 R HN 0.359 nan 8.270 nan 0.000 0.432 59 K N 1.493 121.912 120.400 0.032 0.000 2.032 59 K HA -0.101 4.213 4.320 -0.009 0.000 0.209 59 K C 1.204 177.821 176.600 0.028 0.000 1.048 59 K CA 2.208 58.511 56.287 0.026 0.000 0.927 59 K CB -0.089 32.423 32.500 0.021 0.000 0.712 59 K HN 0.128 nan 8.250 nan 0.000 0.441 60 D N -1.339 119.079 120.400 0.030 0.000 2.347 60 D HA 0.058 4.692 4.640 -0.009 0.000 0.215 60 D C 0.718 177.040 176.300 0.037 0.000 0.976 60 D CA 1.169 55.187 54.000 0.030 0.000 0.884 60 D CB 0.311 41.127 40.800 0.028 0.000 0.915 60 D HN 0.440 nan 8.370 nan 0.000 0.526 61 G N 0.235 109.062 108.800 0.045 0.000 2.130 61 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.216 61 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.216 61 G C 0.878 175.816 174.900 0.063 0.000 0.999 61 G CA 0.250 45.384 45.100 0.056 0.000 0.686 61 G HN 0.383 nan 8.290 nan 0.000 0.515 62 L N -1.008 120.250 121.223 0.058 0.000 2.408 62 L HA 0.370 4.704 4.340 -0.009 0.000 0.215 62 L C 0.840 177.743 176.870 0.054 0.000 1.081 62 L CA 0.415 55.286 54.840 0.052 0.000 0.840 62 L CB 0.524 42.609 42.059 0.043 0.000 1.002 62 L HN 0.142 nan 8.230 nan 0.000 0.468 63 V N -0.508 119.453 119.914 0.078 0.000 2.604 63 V HA 0.304 4.418 4.120 -0.009 0.000 0.305 63 V C -0.753 175.437 176.094 0.160 0.000 1.043 63 V CA -0.736 61.631 62.300 0.112 0.000 0.888 63 V CB 2.012 33.899 31.823 0.107 0.000 0.995 63 V HN 0.114 nan 8.190 nan 0.000 0.429 64 H N 5.548 124.667 119.070 0.082 0.000 2.467 64 H HA 0.510 5.060 4.556 -0.011 0.000 0.326 64 H C -0.586 174.775 175.328 0.054 0.000 1.094 64 H CA -0.678 55.404 56.048 0.058 0.000 1.253 64 H CB 1.285 31.070 29.762 0.038 0.000 1.439 64 H HN 0.555 nan 8.280 nan 0.000 0.479 65 R N 4.157 124.393 120.500 -0.440 0.000 2.310 65 R HA 0.172 4.506 4.340 -0.009 0.000 0.324 65 R C -0.898 175.067 176.300 -0.558 0.000 0.955 65 R CA -0.521 55.318 56.100 -0.436 0.000 0.830 65 R CB 0.902 31.035 30.300 -0.277 0.000 1.154 65 R HN 0.711 nan 8.270 nan 0.000 0.458 66 E N 2.410 122.393 120.200 -0.361 0.000 2.176 66 E HA 0.168 4.512 4.350 -0.009 0.000 0.267 66 E C -1.406 175.029 176.600 -0.275 0.000 0.893 66 E CA -0.383 55.842 56.400 -0.293 0.000 0.761 66 E CB 1.894 31.488 29.700 -0.176 0.000 1.133 66 E HN 0.394 nan 8.360 nan 0.000 0.409 67 S N 4.015 119.542 115.700 -0.287 0.000 2.480 67 S HA 0.443 4.908 4.470 -0.009 0.000 0.286 67 S C -1.072 173.378 174.600 -0.249 0.000 1.180 67 S CA -0.574 57.530 58.200 -0.160 0.000 1.075 67 S CB 0.190 63.323 63.200 -0.111 0.000 0.996 67 S HN 0.372 nan 8.310 nan 0.000 0.487 68 F N 3.839 123.759 119.950 -0.050 0.000 2.415 68 F HA 0.362 4.890 4.527 0.002 0.000 0.348 68 F C 1.208 176.992 175.800 -0.026 0.000 1.119 68 F CA -0.711 57.270 58.000 -0.031 0.000 1.069 68 F CB 0.851 39.835 39.000 -0.027 0.000 1.124 68 F HN 0.612 nan 8.300 nan 0.000 0.472 69 N N 4.081 122.845 118.700 0.106 0.000 2.814 69 N HA -0.008 4.727 4.740 -0.009 0.000 0.304 69 N C -0.429 175.130 175.510 0.082 0.000 1.211 69 N CA 0.131 53.220 53.050 0.066 0.000 1.158 69 N CB 0.063 38.568 38.487 0.029 0.000 1.458 69 N HN 0.740 nan 8.380 nan 0.000 0.519 70 E N 0.576 120.827 120.200 0.085 0.000 2.412 70 E HA 0.399 4.743 4.350 -0.009 0.000 0.255 70 E C -1.034 175.585 176.600 0.032 0.000 0.933 70 E CA -0.923 55.510 56.400 0.056 0.000 0.823 70 E CB 1.142 30.871 29.700 0.049 0.000 1.352 70 E HN 0.123 nan 8.360 nan 0.000 0.406 71 L N 2.727 123.960 121.223 0.018 0.000 2.356 71 L HA 0.362 4.696 4.340 -0.009 0.000 0.264 71 L C -2.015 174.857 176.870 0.004 0.000 1.029 71 L CA -1.496 53.350 54.840 0.010 0.000 0.897 71 L CB -0.096 41.967 42.059 0.007 0.000 1.256 71 L HN 0.381 nan 8.230 nan 0.000 0.444 72 P HA 0.575 nan 4.420 nan 0.000 0.280 72 P C -2.792 174.520 177.300 0.020 0.000 1.272 72 P CA -1.772 61.335 63.100 0.011 0.000 0.819 72 P CB 0.126 31.830 31.700 0.008 0.000 1.122 73 P HA 0.176 nan 4.420 nan 0.000 0.267 73 P C -0.233 177.097 177.300 0.051 0.000 1.200 73 P CA 0.189 63.318 63.100 0.048 0.000 0.772 73 P CB 0.446 32.168 31.700 0.036 0.000 0.855 74 R N 1.657 122.213 120.500 0.093 0.000 2.561 74 R HA 0.563 4.897 4.340 -0.009 0.000 0.297 74 R C -1.796 174.603 176.300 0.166 0.000 0.969 74 R CA -0.786 55.357 56.100 0.072 0.000 0.879 74 R CB 1.289 31.574 30.300 -0.025 0.000 1.178 74 R HN 0.201 nan 8.270 nan 0.000 0.445 75 V N 3.830 123.788 119.914 0.073 0.000 2.409 75 V HA 0.334 4.449 4.120 -0.009 0.000 0.291 75 V C -0.349 175.699 176.094 -0.076 0.000 1.020 75 V CA -0.684 61.608 62.300 -0.014 0.000 0.848 75 V CB 1.544 33.292 31.823 -0.125 0.000 0.990 75 V HN 0.800 nan 8.190 nan 0.000 0.430 76 E N 3.358 123.543 120.200 -0.025 0.000 2.175 76 E HA 0.492 4.837 4.350 -0.009 0.000 0.278 76 E C -1.638 174.829 176.600 -0.222 0.000 0.969 76 E CA -0.552 55.850 56.400 0.004 0.000 0.796 76 E CB 1.843 31.706 29.700 0.272 0.000 1.104 76 E HN 0.615 nan 8.360 nan 0.000 0.395 77 Y N 0.980 121.334 120.300 0.090 0.000 2.341 77 Y HA 0.324 4.866 4.550 -0.013 0.000 0.337 77 Y C 0.583 176.529 175.900 0.078 0.000 1.014 77 Y CA -0.507 57.635 58.100 0.069 0.000 1.111 77 Y CB 1.857 40.338 38.460 0.035 0.000 1.194 77 Y HN 0.400 nan 8.280 nan 0.000 0.462 78 T N 0.073 114.768 114.554 0.234 0.000 2.865 78 T HA 0.648 4.993 4.350 -0.009 0.000 0.294 78 T C -0.872 173.878 174.700 0.083 0.000 1.119 78 T CA -1.132 61.056 62.100 0.146 0.000 1.007 78 T CB 1.124 70.086 68.868 0.157 0.000 1.225 78 T HN 0.444 nan 8.240 nan 0.000 0.515 79 L N 2.468 123.640 121.223 -0.085 0.000 2.371 79 L HA 0.424 4.758 4.340 -0.009 0.000 0.272 79 L C 1.434 178.268 176.870 -0.061 0.000 1.124 79 L CA -0.847 53.858 54.840 -0.225 0.000 0.816 79 L CB 1.068 42.669 42.059 -0.763 0.000 1.129 79 L HN 1.018 nan 8.230 nan 0.000 0.448 80 T N -0.384 114.189 114.554 0.031 0.000 2.726 80 T HA 0.154 4.498 4.350 -0.009 0.000 0.294 80 T C -1.829 172.991 174.700 0.200 0.000 1.013 80 T CA -1.432 60.735 62.100 0.112 0.000 0.996 80 T CB 0.656 69.586 68.868 0.104 0.000 1.016 80 T HN 0.359 nan 8.240 nan 0.000 0.529 81 P HA -0.112 nan 4.420 nan 0.000 0.216 81 P C 1.611 179.029 177.300 0.196 0.000 1.153 81 P CA 1.040 64.272 63.100 0.220 0.000 0.858 81 P CB 0.026 31.797 31.700 0.117 0.000 0.789 82 E N -0.811 119.468 120.200 0.132 0.000 2.150 82 E HA -0.076 4.268 4.350 -0.009 0.000 0.193 82 E C 2.267 178.934 176.600 0.112 0.000 0.985 82 E CA 1.371 57.837 56.400 0.109 0.000 0.814 82 E CB -1.176 28.570 29.700 0.077 0.000 0.752 82 E HN 0.272 nan 8.360 nan 0.000 0.466 83 G N 0.400 109.255 108.800 0.091 0.000 2.433 83 G HA2 -0.276 3.678 3.960 -0.009 0.000 0.216 83 G HA3 -0.276 3.678 3.960 -0.009 0.000 0.216 83 G C 1.357 176.296 174.900 0.064 0.000 1.186 83 G CA 0.692 45.812 45.100 0.034 0.000 0.779 83 G HN 0.232 nan 8.290 nan 0.000 0.543 84 Y N 1.370 121.768 120.300 0.164 0.000 2.165 84 Y HA -0.007 4.535 4.550 -0.013 0.000 0.286 84 Y C 3.167 179.196 175.900 0.216 0.000 1.155 84 Y CA 0.898 59.127 58.100 0.214 0.000 1.164 84 Y CB -0.520 38.034 38.460 0.158 0.000 0.978 84 Y HN 0.269 nan 8.280 nan 0.000 0.513 85 A N -0.487 122.509 122.820 0.294 0.000 1.902 85 A HA -0.175 4.139 4.320 -0.009 0.000 0.217 85 A C 2.181 179.858 177.584 0.155 0.000 1.181 85 A CA 1.678 53.833 52.037 0.196 0.000 0.623 85 A CB -1.001 18.080 19.000 0.135 0.000 0.818 85 A HN 0.406 nan 8.150 nan 0.000 0.443 86 L N -1.758 119.548 121.223 0.138 0.000 2.109 86 L HA -0.070 4.265 4.340 -0.009 0.000 0.207 86 L C 2.241 179.159 176.870 0.081 0.000 1.086 86 L CA 2.085 56.977 54.840 0.086 0.000 0.760 86 L CB -0.985 41.115 42.059 0.067 0.000 0.910 86 L HN 0.530 nan 8.230 nan 0.000 0.437 87 Y N 0.510 120.824 120.300 0.023 0.000 2.114 87 Y HA -0.341 4.206 4.550 -0.006 0.000 0.282 87 Y C 2.214 178.086 175.900 -0.047 0.000 1.165 87 Y CA 2.301 60.383 58.100 -0.029 0.000 1.148 87 Y CB -0.237 38.207 38.460 -0.025 0.000 0.972 87 Y HN 0.317 nan 8.280 nan 0.000 0.504 88 D N -0.027 120.473 120.400 0.167 0.000 2.117 88 D HA -0.167 4.468 4.640 -0.009 0.000 0.197 88 D C 2.297 178.590 176.300 -0.012 0.000 0.987 88 D CA 1.452 55.504 54.000 0.087 0.000 0.829 88 D CB -0.659 40.243 40.800 0.170 0.000 0.961 88 D HN 0.499 nan 8.370 nan 0.000 0.460 89 A N 0.677 123.496 122.820 -0.002 0.000 1.902 89 A HA -0.119 4.196 4.320 -0.009 0.000 0.217 89 A C 2.381 179.927 177.584 -0.064 0.000 1.181 89 A CA 0.925 52.949 52.037 -0.022 0.000 0.623 89 A CB -0.766 18.229 19.000 -0.008 0.000 0.818 89 A HN 0.210 nan 8.150 nan 0.000 0.443 90 L N -0.530 120.625 121.223 -0.113 0.000 2.093 90 L HA -0.135 4.199 4.340 -0.009 0.000 0.208 90 L C 2.786 179.545 176.870 -0.185 0.000 1.085 90 L CA 1.352 56.103 54.840 -0.149 0.000 0.755 90 L CB -0.439 41.513 42.059 -0.179 0.000 0.904 90 L HN 0.319 nan 8.230 nan 0.000 0.435 91 S N -0.613 114.915 115.700 -0.287 0.000 2.383 91 S HA -0.145 4.320 4.470 -0.009 0.000 0.227 91 S C 2.217 176.798 174.600 -0.032 0.000 1.026 91 S CA 1.378 59.437 58.200 -0.234 0.000 0.981 91 S CB -0.058 62.955 63.200 -0.311 0.000 0.818 91 S HN 0.357 nan 8.310 nan 0.000 0.472 92 S N 1.852 117.548 115.700 -0.007 0.000 2.356 92 S HA 0.020 4.485 4.470 -0.009 0.000 0.223 92 S C 1.805 176.469 174.600 0.107 0.000 1.032 92 S CA 0.926 59.160 58.200 0.057 0.000 1.005 92 S CB -0.439 62.772 63.200 0.019 0.000 0.867 92 S HN 0.366 nan 8.310 nan 0.000 0.449 93 L N 0.648 121.903 121.223 0.053 0.000 2.046 93 L HA -0.169 4.165 4.340 -0.009 0.000 0.208 93 L C 2.821 179.781 176.870 0.151 0.000 1.077 93 L CA 1.080 55.969 54.840 0.082 0.000 0.747 93 L CB -0.670 41.388 42.059 -0.002 0.000 0.896 93 L HN 0.496 nan 8.230 nan 0.000 0.432 94 C N -0.646 118.700 119.300 0.076 0.000 2.413 94 C HA -0.260 4.195 4.460 -0.009 0.000 0.276 94 C C 2.931 178.004 174.990 0.137 0.000 1.236 94 C CA 1.205 60.263 59.018 0.067 0.000 1.735 94 C CB -0.990 26.737 27.740 -0.023 0.000 2.031 94 C HN 0.574 nan 8.230 nan 0.000 0.474 95 H N -1.666 117.436 119.070 0.052 0.000 2.321 95 H HA -0.170 4.380 4.556 -0.009 0.000 0.300 95 H C 2.073 177.449 175.328 0.080 0.000 1.087 95 H CA 2.368 58.445 56.048 0.050 0.000 1.319 95 H CB -0.962 28.826 29.762 0.043 0.000 1.379 95 H HN 0.803 nan 8.280 nan 0.000 0.501 96 W N 1.208 122.603 121.300 0.157 0.000 2.317 96 W HA -0.161 4.493 4.660 -0.010 0.000 0.318 96 W C 2.801 179.393 176.519 0.121 0.000 1.227 96 W CA 2.810 60.208 57.345 0.089 0.000 1.269 96 W CB -0.773 28.688 29.460 0.001 0.000 1.155 96 W HN 0.291 nan 8.180 nan 0.000 0.484 97 G N -0.721 108.321 108.800 0.403 0.000 2.448 97 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.219 97 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.219 97 G C 1.344 176.323 174.900 0.132 0.000 1.127 97 G CA 1.075 46.362 45.100 0.311 0.000 0.766 97 G HN 0.434 nan 8.290 nan 0.000 0.552 98 E N 0.019 120.262 120.200 0.071 0.000 2.047 98 E HA -0.123 4.221 4.350 -0.009 0.000 0.191 98 E C 2.526 179.099 176.600 -0.045 0.000 0.987 98 E CA 1.482 57.883 56.400 0.001 0.000 0.799 98 E CB -0.135 29.543 29.700 -0.037 0.000 0.752 98 E HN 0.343 nan 8.360 nan 0.000 0.449 99 T N 0.840 115.357 114.554 -0.063 0.000 2.684 99 T HA -0.183 4.162 4.350 -0.009 0.000 0.267 99 T C 1.453 176.039 174.700 -0.191 0.000 1.036 99 T CA 1.445 63.470 62.100 -0.126 0.000 1.148 99 T CB -0.533 68.242 68.868 -0.155 0.000 0.863 99 T HN 0.239 nan 8.240 nan 0.000 0.436 100 F N 2.267 121.921 119.950 -0.493 0.000 2.095 100 F HA -0.037 4.484 4.527 -0.010 0.000 0.298 100 F C 2.476 178.150 175.800 -0.210 0.000 1.104 100 F CA 1.060 58.780 58.000 -0.468 0.000 1.232 100 F CB -0.769 37.785 39.000 -0.743 0.000 0.987 100 F HN 0.143 nan 8.300 nan 0.000 0.475 101 A N -0.282 122.438 122.820 -0.167 0.000 1.933 101 A HA -0.232 4.082 4.320 -0.009 0.000 0.218 101 A C 2.130 179.589 177.584 -0.210 0.000 1.175 101 A CA 1.832 53.749 52.037 -0.200 0.000 0.628 101 A CB -0.823 18.150 19.000 -0.045 0.000 0.814 101 A HN 0.617 nan 8.150 nan 0.000 0.444 102 Q N -0.718 118.983 119.800 -0.165 0.000 2.119 102 Q HA -0.133 4.201 4.340 -0.009 0.000 0.201 102 Q C 2.204 178.107 176.000 -0.161 0.000 0.972 102 Q CA 1.466 57.187 55.803 -0.136 0.000 0.847 102 Q CB -0.138 28.541 28.738 -0.098 0.000 0.903 102 Q HN 0.691 nan 8.270 nan 0.000 0.433 103 K N 1.343 121.616 120.400 -0.210 0.000 2.057 103 K HA -0.200 4.114 4.320 -0.009 0.000 0.207 103 K C 1.725 178.182 176.600 -0.238 0.000 1.049 103 K CA 1.337 57.499 56.287 -0.207 0.000 0.931 103 K CB 0.082 32.449 32.500 -0.221 0.000 0.714 103 K HN 0.045 nan 8.250 nan 0.000 0.440 104 K N 0.026 120.210 120.400 -0.361 0.000 2.057 104 K HA -0.125 4.190 4.320 -0.009 0.000 0.207 104 K C 2.195 178.683 176.600 -0.185 0.000 1.049 104 K CA 1.311 57.408 56.287 -0.316 0.000 0.931 104 K CB -0.161 32.087 32.500 -0.419 0.000 0.714 104 K HN 0.214 nan 8.250 nan 0.000 0.440 105 A N 1.650 124.373 122.820 -0.162 0.000 1.902 105 A HA -0.192 4.122 4.320 -0.009 0.000 0.217 105 A C 2.123 179.654 177.584 -0.087 0.000 1.181 105 A CA 1.444 53.417 52.037 -0.106 0.000 0.623 105 A CB -0.495 18.450 19.000 -0.092 0.000 0.818 105 A HN 0.237 nan 8.150 nan 0.000 0.443 106 R N -0.236 120.208 120.500 -0.093 0.000 2.083 106 R HA -0.072 4.263 4.340 -0.009 0.000 0.237 106 R C 1.545 177.806 176.300 -0.065 0.000 1.137 106 R CA 1.785 57.841 56.100 -0.073 0.000 0.951 106 R CB -0.340 29.915 30.300 -0.074 0.000 0.851 106 R HN 0.519 nan 8.270 nan 0.000 0.434 107 L N 0.699 121.875 121.223 -0.078 0.000 2.591 107 L HA 0.085 4.419 4.340 -0.009 0.000 0.228 107 L C 0.867 177.704 176.870 -0.056 0.000 1.133 107 L CA -0.265 54.537 54.840 -0.063 0.000 0.880 107 L CB -0.390 41.629 42.059 -0.067 0.000 1.033 107 L HN 0.264 nan 8.230 nan 0.000 0.450 108 N N 0.000 118.662 118.700 -0.063 0.000 1.763 108 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 108 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 108 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 108 N HN 0.000 nan 8.380 nan 0.000 0.667