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 2qhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGcFcG GGERGPPLDA TDRccLAHSc DATA SEQUENCE cYDTLPXXDX cXXXXXSPKT DRYKYKRENG EIIcENXSTS cKKRIcEcDK DATA SEQUENCE AVAVcLRKNL NTYNKKYTYY PNXFWcKGDI EKc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.049 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.242 63.200 0.069 0.000 0.593 2 V N 1.457 121.420 119.914 0.082 0.000 2.546 2 V HA -0.113 4.007 4.120 0.000 0.000 0.254 2 V C 1.863 177.992 176.094 0.058 0.000 1.076 2 V CA 2.742 65.104 62.300 0.104 0.000 1.087 2 V CB -0.377 31.504 31.823 0.097 0.000 0.674 2 V HN 0.549 nan 8.190 nan 0.000 0.470 3 V N 0.034 119.956 119.914 0.014 0.000 2.307 3 V HA -0.201 3.919 4.120 0.000 0.000 0.245 3 V C 2.507 178.594 176.094 -0.012 0.000 1.045 3 V CA 2.372 64.670 62.300 -0.002 0.000 1.024 3 V CB -0.747 31.060 31.823 -0.027 0.000 0.651 3 V HN 0.565 nan 8.190 nan 0.000 0.449 4 E N 0.088 120.235 120.200 -0.088 0.000 2.106 4 E HA -0.176 4.174 4.350 0.000 0.000 0.192 4 E C 1.902 178.521 176.600 0.031 0.000 0.984 4 E CA 0.888 57.231 56.400 -0.094 0.000 0.806 4 E CB -0.460 28.881 29.700 -0.599 0.000 0.750 4 E HN 0.449 nan 8.360 nan 0.000 0.458 5 L N 0.197 121.454 121.223 0.057 0.000 2.083 5 L HA -0.012 4.328 4.340 0.000 0.000 0.209 5 L C 2.000 178.887 176.870 0.027 0.000 1.083 5 L CA 2.225 57.108 54.840 0.071 0.000 0.752 5 L CB -0.897 41.238 42.059 0.126 0.000 0.899 5 L HN 0.162 nan 8.230 nan 0.000 0.433 6 G N -0.727 108.102 108.800 0.049 0.000 2.402 6 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 6 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 6 G C 1.642 176.579 174.900 0.061 0.000 1.162 6 G CA 0.703 45.835 45.100 0.054 0.000 0.777 6 G HN 0.425 nan 8.290 nan 0.000 0.539 7 K N -0.311 120.140 120.400 0.084 0.000 2.097 7 K HA 0.048 4.368 4.320 0.000 0.000 0.206 7 K C 2.623 179.311 176.600 0.146 0.000 1.049 7 K CA 1.053 57.415 56.287 0.125 0.000 0.933 7 K CB -0.239 32.368 32.500 0.178 0.000 0.717 7 K HN 0.292 nan 8.250 nan 0.000 0.442 8 M N 0.600 120.263 119.600 0.105 0.000 2.086 8 M HA -0.161 4.319 4.480 0.000 0.000 0.261 8 M C 2.118 178.404 176.300 -0.023 0.000 1.067 8 M CA 1.295 56.599 55.300 0.007 0.000 1.116 8 M CB -0.276 32.231 32.600 -0.155 0.000 1.348 8 M HN 0.086 nan 8.290 nan 0.000 0.407 9 I N 0.431 120.972 120.570 -0.047 0.000 2.208 9 I HA -0.280 3.890 4.170 0.000 0.000 0.245 9 I C 2.337 178.446 176.117 -0.013 0.000 1.097 9 I CA 1.759 63.010 61.300 -0.083 0.000 1.363 9 I CB -1.108 36.836 38.000 -0.092 0.000 1.051 9 I HN 0.339 nan 8.210 nan 0.000 0.413 10 I N 0.490 121.077 120.570 0.030 0.000 2.142 10 I HA -0.335 3.835 4.170 0.000 0.000 0.240 10 I C 2.726 178.864 176.117 0.035 0.000 1.078 10 I CA 1.417 62.743 61.300 0.043 0.000 1.343 10 I CB -0.411 37.622 38.000 0.054 0.000 1.046 10 I HN 0.307 nan 8.210 nan 0.000 0.405 11 Q N 0.219 120.047 119.800 0.048 0.000 2.084 11 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 11 Q C 2.139 178.154 176.000 0.025 0.000 0.978 11 Q CA 1.248 57.081 55.803 0.049 0.000 0.844 11 Q CB -0.082 28.712 28.738 0.094 0.000 0.898 11 Q HN 0.467 nan 8.270 nan 0.000 0.426 12 E N -0.274 119.929 120.200 0.005 0.000 2.112 12 E HA -0.084 4.266 4.350 0.000 0.000 0.190 12 E C 2.067 178.653 176.600 -0.022 0.000 0.979 12 E CA 1.728 58.117 56.400 -0.019 0.000 0.814 12 E CB -0.002 29.666 29.700 -0.054 0.000 0.762 12 E HN 0.489 nan 8.360 nan 0.000 0.460 13 T N -2.630 111.913 114.554 -0.018 0.000 3.014 13 T HA 0.378 4.728 4.350 0.000 0.000 0.250 13 T C 1.057 175.760 174.700 0.005 0.000 1.060 13 T CA 0.574 62.676 62.100 0.003 0.000 1.040 13 T CB 0.547 69.450 68.868 0.058 0.000 0.971 13 T HN 0.270 nan 8.240 nan 0.000 0.497 17 S N 1.199 116.917 115.700 0.030 0.000 2.523 17 S HA 0.227 4.698 4.470 0.000 0.000 0.275 17 S C -1.487 173.188 174.600 0.124 0.000 1.281 17 S CA -1.031 57.215 58.200 0.077 0.000 1.050 17 S CB 0.781 64.025 63.200 0.072 0.000 0.937 17 S HN 0.405 nan 8.310 nan 0.000 0.492 18 P HA -0.186 nan 4.420 nan 0.000 0.217 18 P C 0.240 177.683 177.300 0.237 0.000 1.158 18 P CA 1.351 64.597 63.100 0.243 0.000 0.887 18 P CB -0.038 31.772 31.700 0.183 0.000 0.792 19 F N 1.847 121.856 119.950 0.098 0.000 2.420 19 F HA 0.432 4.960 4.527 0.000 0.000 0.342 19 F C -1.849 173.994 175.800 0.072 0.000 1.113 19 F CA -2.884 55.169 58.000 0.089 0.000 1.059 19 F CB 1.546 40.596 39.000 0.084 0.000 1.128 19 F HN -0.200 nan 8.300 nan 0.000 0.475 20 P HA 0.094 nan 4.420 nan 0.000 0.267 20 P C 0.663 177.736 177.300 -0.378 0.000 1.289 20 P CA 0.339 62.888 63.100 -0.917 0.000 0.866 20 P CB 0.574 31.676 31.700 -0.996 0.000 1.309 21 S N -0.580 114.951 115.700 -0.283 0.000 2.419 21 S HA -0.093 4.377 4.470 0.000 0.000 0.233 21 S C 0.924 175.300 174.600 -0.373 0.000 1.016 21 S CA 1.216 59.211 58.200 -0.343 0.000 0.974 21 S CB -0.638 62.238 63.200 -0.539 0.000 0.786 21 S HN 0.361 nan 8.310 nan 0.000 0.492 22 Y N -0.332 120.000 120.300 0.053 0.000 2.540 22 Y HA 0.108 4.657 4.550 -0.001 0.000 0.257 22 Y C 2.298 178.263 175.900 0.107 0.000 1.090 22 Y CA 0.156 58.308 58.100 0.087 0.000 1.242 22 Y CB -0.114 38.357 38.460 0.018 0.000 1.325 22 Y HN 0.240 nan 8.280 nan 0.000 0.544 23 T N -2.147 112.549 114.554 0.238 0.000 3.007 23 T HA -0.116 4.234 4.350 0.000 0.000 0.270 23 T C 1.270 176.088 174.700 0.197 0.000 1.107 23 T CA 1.333 63.578 62.100 0.242 0.000 1.118 23 T CB -0.271 68.808 68.868 0.352 0.000 0.889 23 T HN 0.270 nan 8.240 nan 0.000 0.506 24 S N -1.259 114.531 115.700 0.149 0.000 3.101 24 S HA 0.255 4.725 4.470 0.000 0.000 0.252 24 S C -0.351 174.291 174.600 0.070 0.000 0.920 24 S CA -1.002 57.263 58.200 0.108 0.000 1.158 24 S CB -0.914 62.352 63.200 0.110 0.000 1.125 24 S HN 0.451 nan 8.310 nan 0.000 0.608 25 Y N 3.500 123.799 120.300 -0.003 0.000 2.544 25 Y HA 0.412 4.963 4.550 0.001 0.000 0.330 25 Y C 1.298 177.195 175.900 -0.005 0.000 1.136 25 Y CA 1.681 59.764 58.100 -0.029 0.000 1.417 25 Y CB -0.177 38.294 38.460 0.018 0.000 1.229 25 Y HN 0.739 nan 8.280 nan 0.000 0.532 26 G N 3.545 112.070 108.800 -0.458 0.000 2.574 26 G HA2 -0.350 3.610 3.960 0.000 0.000 0.282 26 G HA3 -0.350 3.610 3.960 0.000 0.000 0.282 26 G C 0.817 175.653 174.900 -0.106 0.000 1.257 26 G CA -0.024 44.816 45.100 -0.433 0.000 0.956 26 G HN 0.853 nan 8.290 nan 0.000 0.560 27 c N -0.704 117.835 118.600 -0.102 0.000 2.563 27 c HA 0.437 5.007 4.570 0.000 0.000 0.268 27 c C 2.121 175.960 174.090 -0.420 0.000 1.365 27 c CA 1.331 57.547 56.329 -0.189 0.000 1.754 27 c CB -1.239 41.111 42.510 -0.266 0.000 1.932 27 c HN 0.439 nan 8.230 nan 0.000 0.536 28 F N -1.370 118.601 119.950 0.034 0.000 2.778 28 F HA 0.248 4.775 4.527 0.000 0.000 0.314 28 F C 1.248 177.095 175.800 0.079 0.000 1.073 28 F CA -0.463 57.568 58.000 0.052 0.000 1.218 28 F CB -0.565 38.454 39.000 0.033 0.000 1.037 28 F HN -0.054 nan 8.300 nan 0.000 0.594 29 c N 1.827 120.596 118.600 0.281 0.000 2.627 29 c HA 0.480 5.050 4.570 0.000 0.000 0.404 29 c C 1.654 175.857 174.090 0.190 0.000 1.340 29 c CA 0.362 56.834 56.329 0.237 0.000 1.758 29 c CB -0.544 42.158 42.510 0.320 0.000 2.501 29 c HN 0.921 nan 8.230 nan 0.000 0.588 30 G N 2.591 111.490 108.800 0.165 0.000 2.159 30 G HA2 0.279 4.239 3.960 0.000 0.000 0.256 30 G HA3 0.279 4.239 3.960 0.000 0.000 0.256 30 G C 0.425 175.398 174.900 0.122 0.000 0.977 30 G CA 0.079 45.269 45.100 0.150 0.000 0.652 30 G HN 2.317 nan 8.290 nan 0.000 0.531 31 G N -2.195 106.675 108.800 0.116 0.000 2.335 31 G HA2 0.649 4.609 3.960 0.000 0.000 0.592 31 G HA3 0.649 4.609 3.960 0.000 0.000 0.592 31 G C 0.546 175.452 174.900 0.010 0.000 1.442 31 G CA 1.240 46.387 45.100 0.078 0.000 0.976 31 G HN 2.597 nan 8.290 nan 0.000 0.652 32 G N -0.552 108.229 108.800 -0.030 0.000 2.764 32 G HA2 0.438 4.398 3.960 0.000 0.000 0.678 32 G HA3 0.438 4.398 3.960 0.000 0.000 0.678 32 G C -0.112 174.664 174.900 -0.206 0.000 1.341 32 G CA 0.520 45.510 45.100 -0.182 0.000 0.836 32 G HN 0.976 nan 8.290 nan 0.000 0.632 33 E N 0.086 120.183 120.200 -0.171 0.000 2.465 33 E HA 0.098 4.449 4.350 0.000 0.000 0.209 33 E C 1.049 177.642 176.600 -0.011 0.000 0.951 33 E CA 0.025 56.423 56.400 -0.003 0.000 0.997 33 E CB 0.763 30.491 29.700 0.046 0.000 1.025 33 E HN 0.488 nan 8.360 nan 0.000 0.500 34 R N 0.539 120.925 120.500 -0.190 0.000 2.407 34 R HA 0.468 4.808 4.340 0.000 0.000 0.303 34 R C 0.159 176.362 176.300 -0.162 0.000 0.981 34 R CA -0.321 55.732 56.100 -0.079 0.000 0.905 34 R CB 1.758 32.038 30.300 -0.033 0.000 1.099 34 R HN -0.000 nan 8.270 nan 0.000 0.459 35 G N 2.572 111.463 108.800 0.152 0.000 3.099 35 G HA2 0.451 4.411 3.960 0.000 0.000 0.151 35 G HA3 0.451 4.411 3.960 0.000 0.000 0.151 35 G C -2.416 172.569 174.900 0.141 0.000 1.265 35 G CA -0.794 44.463 45.100 0.262 0.000 0.981 35 G HN 0.381 nan 8.290 nan 0.000 0.601 36 P HA 0.268 nan 4.420 nan 0.000 0.274 36 P C -2.627 174.796 177.300 0.205 0.000 1.246 36 P CA -0.991 62.205 63.100 0.159 0.000 0.795 36 P CB 0.666 32.405 31.700 0.065 0.000 1.006 37 P HA 0.109 nan 4.420 nan 0.000 0.268 37 P C 1.083 178.366 177.300 -0.028 0.000 1.205 37 P CA 0.059 63.252 63.100 0.155 0.000 0.771 37 P CB 0.854 32.506 31.700 -0.080 0.000 0.858 38 L N 0.894 122.016 121.223 -0.168 0.000 2.156 38 L HA -0.056 4.284 4.340 0.000 0.000 0.208 38 L C 1.034 177.792 176.870 -0.186 0.000 1.095 38 L CA 1.501 56.121 54.840 -0.366 0.000 0.770 38 L CB -0.569 40.900 42.059 -0.983 0.000 0.914 38 L HN 0.536 nan 8.230 nan 0.000 0.439 39 D N -3.610 116.748 120.400 -0.071 0.000 2.970 39 D HA 0.232 4.872 4.640 0.000 0.000 0.344 39 D C 0.515 176.832 176.300 0.028 0.000 1.365 39 D CA 0.013 54.027 54.000 0.024 0.000 0.910 39 D CB 0.674 41.548 40.800 0.124 0.000 1.445 39 D HN -0.186 nan 8.370 nan 0.000 0.532 40 A N -0.339 122.504 122.820 0.037 0.000 1.908 40 A HA -0.096 4.224 4.320 0.000 0.000 0.218 40 A C 1.959 179.546 177.584 0.005 0.000 1.181 40 A CA 2.693 54.737 52.037 0.011 0.000 0.627 40 A CB -1.472 17.537 19.000 0.015 0.000 0.818 40 A HN 0.599 nan 8.150 nan 0.000 0.445 41 T N -0.269 114.303 114.554 0.031 0.000 2.746 41 T HA -0.148 4.202 4.350 0.000 0.000 0.267 41 T C 1.707 176.419 174.700 0.020 0.000 1.039 41 T CA 1.655 63.741 62.100 -0.024 0.000 1.142 41 T CB -0.395 68.365 68.868 -0.180 0.000 0.866 41 T HN 0.528 nan 8.240 nan 0.000 0.444 42 D N 0.659 121.141 120.400 0.136 0.000 2.178 42 D HA -0.018 4.622 4.640 0.000 0.000 0.202 42 D C 2.353 178.657 176.300 0.007 0.000 0.974 42 D CA 0.802 54.901 54.000 0.165 0.000 0.841 42 D CB -0.060 40.830 40.800 0.150 0.000 0.953 42 D HN 0.246 nan 8.370 nan 0.000 0.478 43 R N -0.587 119.878 120.500 -0.058 0.000 2.115 43 R HA -0.053 4.287 4.340 0.000 0.000 0.230 43 R C 2.503 178.725 176.300 -0.130 0.000 1.111 43 R CA 0.911 56.924 56.100 -0.145 0.000 0.976 43 R CB -0.388 29.848 30.300 -0.107 0.000 0.870 43 R HN 0.287 nan 8.270 nan 0.000 0.445 44 c N -0.311 118.238 118.600 -0.086 0.000 2.413 44 c HA -0.161 4.409 4.570 0.000 0.000 0.276 44 c C 2.874 176.915 174.090 -0.082 0.000 1.236 44 c CA 0.358 56.631 56.329 -0.094 0.000 1.735 44 c CB -0.814 41.626 42.510 -0.116 0.000 2.031 44 c HN 0.618 nan 8.230 nan 0.000 0.474 45 c N 0.050 118.620 118.600 -0.049 0.000 2.440 45 c HA -0.081 4.490 4.570 0.000 0.000 0.278 45 c C 2.556 176.657 174.090 0.019 0.000 1.295 45 c CA 0.924 57.265 56.329 0.019 0.000 1.738 45 c CB -1.585 40.997 42.510 0.120 0.000 1.987 45 c HN 0.670 nan 8.230 nan 0.000 0.492 46 L N 2.346 123.482 121.223 -0.145 0.000 2.017 46 L HA -0.043 4.298 4.340 0.000 0.000 0.208 46 L C 2.524 179.289 176.870 -0.174 0.000 1.073 46 L CA 2.470 57.096 54.840 -0.357 0.000 0.745 46 L CB -1.069 40.498 42.059 -0.821 0.000 0.894 46 L HN 0.245 nan 8.230 nan 0.000 0.432 47 A N -1.668 121.069 122.820 -0.137 0.000 1.972 47 A HA -0.264 4.056 4.320 0.000 0.000 0.219 47 A C 2.398 179.956 177.584 -0.044 0.000 1.169 47 A CA 1.644 53.630 52.037 -0.085 0.000 0.635 47 A CB -1.084 17.872 19.000 -0.074 0.000 0.810 47 A HN 0.770 nan 8.150 nan 0.000 0.446 48 H N -0.817 118.159 119.070 -0.156 0.000 2.395 48 H HA -0.070 4.486 4.556 0.001 0.000 0.299 48 H C 2.462 177.634 175.328 -0.259 0.000 1.070 48 H CA 1.501 57.409 56.048 -0.233 0.000 1.356 48 H CB 0.100 29.695 29.762 -0.279 0.000 1.401 48 H HN 0.533 nan 8.280 nan 0.000 0.524 49 S N -0.189 115.426 115.700 -0.142 0.000 2.368 49 S HA -0.153 4.318 4.470 0.000 0.000 0.225 49 S C 2.516 177.087 174.600 -0.048 0.000 1.030 49 S CA 1.348 59.494 58.200 -0.091 0.000 0.999 49 S CB -0.674 62.569 63.200 0.073 0.000 0.844 49 S HN 0.591 nan 8.310 nan 0.000 0.459 50 c N 0.555 119.128 118.600 -0.044 0.000 2.429 50 c HA -0.052 4.518 4.570 0.000 0.000 0.277 50 c C 3.038 177.118 174.090 -0.016 0.000 1.262 50 c CA 0.646 56.962 56.329 -0.021 0.000 1.733 50 c CB -1.763 40.725 42.510 -0.037 0.000 2.010 50 c HN 0.840 nan 8.230 nan 0.000 0.483 51 c N -0.270 118.299 118.600 -0.052 0.000 2.429 51 c HA -0.138 4.432 4.570 0.000 0.000 0.277 51 c C 2.615 176.753 174.090 0.079 0.000 1.262 51 c CA 0.961 57.280 56.329 -0.016 0.000 1.733 51 c CB -1.518 40.962 42.510 -0.050 0.000 2.010 51 c HN 0.659 nan 8.230 nan 0.000 0.483 52 Y N 1.165 121.356 120.300 -0.182 0.000 2.333 52 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 52 Y C 2.245 178.099 175.900 -0.076 0.000 1.144 52 Y CA 1.500 59.511 58.100 -0.148 0.000 1.228 52 Y CB -0.965 37.385 38.460 -0.185 0.000 0.985 52 Y HN 0.421 nan 8.280 nan 0.000 0.542 53 D N -1.062 119.397 120.400 0.098 0.000 2.263 53 D HA -0.108 4.532 4.640 0.000 0.000 0.208 53 D C 2.003 178.319 176.300 0.026 0.000 0.971 53 D CA 1.603 55.634 54.000 0.051 0.000 0.867 53 D CB -0.381 40.442 40.800 0.039 0.000 0.929 53 D HN 0.424 nan 8.370 nan 0.000 0.492 54 T N -1.956 112.613 114.554 0.025 0.000 3.169 54 T HA 0.108 4.458 4.350 0.000 0.000 0.250 54 T C 1.052 175.749 174.700 -0.005 0.000 1.111 54 T CA -0.069 62.036 62.100 0.008 0.000 1.010 54 T CB -0.296 68.576 68.868 0.006 0.000 0.984 54 T HN 0.053 nan 8.240 nan 0.000 0.537 55 L N 2.004 123.219 121.223 -0.014 0.000 3.100 55 L HA 0.415 4.755 4.340 0.000 0.000 0.259 55 L C -2.310 174.530 176.870 -0.049 0.000 1.316 55 L CA -2.165 52.647 54.840 -0.045 0.000 0.992 55 L CB 0.121 42.123 42.059 -0.096 0.000 1.390 55 L HN 0.066 nan 8.230 nan 0.000 0.550 68 P HA -0.181 nan 4.420 nan 0.000 0.216 68 P C 0.962 178.141 177.300 -0.203 0.000 1.150 68 P CA 1.324 64.174 63.100 -0.416 0.000 0.843 68 P CB 0.163 31.147 31.700 -1.194 0.000 0.787 69 K N -0.618 119.710 120.400 -0.121 0.000 2.288 69 K HA -0.023 4.297 4.320 0.000 0.000 0.201 69 K C 1.922 178.537 176.600 0.026 0.000 1.048 69 K CA 1.793 58.093 56.287 0.022 0.000 0.956 69 K CB -0.304 32.226 32.500 0.050 0.000 0.746 69 K HN 0.342 nan 8.250 nan 0.000 0.461 70 T N -2.939 111.615 114.554 0.001 0.000 2.975 70 T HA 0.031 4.381 4.350 0.000 0.000 0.261 70 T C 0.247 174.954 174.700 0.012 0.000 0.984 70 T CA -0.432 61.673 62.100 0.007 0.000 0.911 70 T CB 0.178 69.048 68.868 0.002 0.000 1.127 70 T HN -0.163 nan 8.240 nan 0.000 0.514 71 D N 2.857 123.270 120.400 0.022 0.000 2.339 71 D HA 0.193 4.833 4.640 0.000 0.000 0.256 71 D C 0.004 176.356 176.300 0.086 0.000 1.214 71 D CA -0.307 53.723 54.000 0.050 0.000 0.877 71 D CB 0.644 41.475 40.800 0.053 0.000 1.111 71 D HN 0.082 nan 8.370 nan 0.000 0.478 72 R N 2.992 123.520 120.500 0.047 0.000 2.539 72 R HA 0.345 4.685 4.340 0.000 0.000 0.275 72 R C -0.273 176.086 176.300 0.099 0.000 1.077 72 R CA -0.310 55.788 56.100 -0.004 0.000 1.097 72 R CB 0.186 30.474 30.300 -0.019 0.000 1.018 72 R HN 0.548 nan 8.270 nan 0.000 0.483 73 Y N -2.403 117.934 120.300 0.062 0.000 2.670 73 Y HA 0.595 5.145 4.550 -0.001 0.000 0.334 73 Y C -1.167 174.796 175.900 0.106 0.000 1.185 73 Y CA -1.406 56.738 58.100 0.073 0.000 1.053 73 Y CB 1.363 39.869 38.460 0.076 0.000 1.298 73 Y HN 0.349 nan 8.280 nan 0.000 0.459 74 K N 1.251 121.879 120.400 0.380 0.000 2.267 74 K HA 0.625 4.946 4.320 0.000 0.000 0.246 74 K C -1.835 175.008 176.600 0.406 0.000 0.954 74 K CA -0.962 55.479 56.287 0.256 0.000 0.824 74 K CB 2.541 35.103 32.500 0.102 0.000 1.167 74 K HN 0.808 nan 8.250 nan 0.000 0.431 75 Y N -1.364 119.042 120.300 0.176 0.000 2.588 75 Y HA 0.597 5.146 4.550 -0.001 0.000 0.343 75 Y C -1.193 174.754 175.900 0.079 0.000 1.065 75 Y CA -1.342 56.842 58.100 0.140 0.000 1.038 75 Y CB 1.311 39.885 38.460 0.191 0.000 1.297 75 Y HN 0.184 nan 8.280 nan 0.000 0.467 76 K N 1.559 122.067 120.400 0.180 0.000 2.313 76 K HA 0.584 4.904 4.320 0.000 0.000 0.235 76 K C -1.206 175.491 176.600 0.161 0.000 1.035 76 K CA -1.145 55.181 56.287 0.065 0.000 0.868 76 K CB 2.143 34.672 32.500 0.048 0.000 1.232 76 K HN 0.865 nan 8.250 nan 0.000 0.459 77 R N 1.122 121.674 120.500 0.087 0.000 2.409 77 R HA 0.239 4.579 4.340 0.000 0.000 0.313 77 R C -0.705 175.629 176.300 0.055 0.000 0.953 77 R CA -0.418 55.741 56.100 0.098 0.000 0.849 77 R CB 1.716 32.067 30.300 0.086 0.000 1.171 77 R HN 0.560 nan 8.270 nan 0.000 0.458 78 E N 3.336 123.567 120.200 0.052 0.000 2.141 78 E HA 0.053 4.403 4.350 0.000 0.000 0.259 78 E C -0.495 176.120 176.600 0.026 0.000 0.883 78 E CA -0.385 56.035 56.400 0.033 0.000 0.744 78 E CB 0.573 30.292 29.700 0.031 0.000 1.150 78 E HN 0.543 nan 8.360 nan 0.000 0.420 79 N N 3.890 122.602 118.700 0.020 0.000 2.740 79 N HA -0.229 4.511 4.740 0.000 0.000 0.248 79 N C 0.458 175.978 175.510 0.017 0.000 1.062 79 N CA 1.454 54.514 53.050 0.015 0.000 0.704 79 N CB -1.231 37.263 38.487 0.012 0.000 0.968 79 N HN 0.990 nan 8.380 nan 0.000 0.547 80 G N -0.583 108.230 108.800 0.023 0.000 2.184 80 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 80 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 80 G C -0.234 174.682 174.900 0.027 0.000 0.975 80 G CA 0.913 46.027 45.100 0.024 0.000 0.642 80 G HN 0.796 nan 8.290 nan 0.000 0.536 81 E N 0.198 120.416 120.200 0.031 0.000 2.207 81 E HA 0.576 4.926 4.350 0.000 0.000 0.270 81 E C 0.257 176.889 176.600 0.054 0.000 0.927 81 E CA -1.233 55.185 56.400 0.029 0.000 0.799 81 E CB 0.665 30.375 29.700 0.017 0.000 1.172 81 E HN 0.034 nan 8.360 nan 0.000 0.404 82 I N 4.319 124.915 120.570 0.044 0.000 2.471 82 I HA 0.092 4.262 4.170 0.000 0.000 0.286 82 I C -0.030 176.127 176.117 0.066 0.000 1.079 82 I CA -0.190 61.156 61.300 0.076 0.000 1.398 82 I CB 0.300 38.276 38.000 -0.039 0.000 1.403 82 I HN 0.501 nan 8.210 nan 0.000 0.530 83 I N 6.376 127.022 120.570 0.126 0.000 2.382 83 I HA 0.208 4.378 4.170 0.000 0.000 0.285 83 I C 0.146 176.329 176.117 0.111 0.000 1.007 83 I CA -0.455 60.897 61.300 0.087 0.000 1.142 83 I CB 1.082 39.128 38.000 0.076 0.000 1.289 83 I HN 0.466 nan 8.210 nan 0.000 0.453 84 c N 5.742 124.369 118.600 0.045 0.000 2.644 84 c HA 0.232 4.802 4.570 0.000 0.000 0.417 84 c C 1.160 175.268 174.090 0.030 0.000 1.304 84 c CA -0.428 55.913 56.329 0.020 0.000 2.035 84 c CB -0.019 42.443 42.510 -0.081 0.000 2.673 84 c HN 0.840 nan 8.230 nan 0.000 0.602 85 E N 2.962 123.192 120.200 0.050 0.000 2.376 85 E HA 0.445 4.795 4.350 0.000 0.000 0.254 85 E C -0.565 176.041 176.600 0.011 0.000 1.213 85 E CA -0.324 56.106 56.400 0.050 0.000 0.945 85 E CB 0.580 30.337 29.700 0.096 0.000 1.057 85 E HN 0.723 nan 8.360 nan 0.000 0.479 89 T N -0.714 113.850 114.554 0.016 0.000 2.883 89 T HA 0.713 5.063 4.350 0.000 0.000 0.301 89 T C 0.648 175.345 174.700 -0.005 0.000 1.158 89 T CA 0.261 62.365 62.100 0.007 0.000 1.007 89 T CB 1.499 70.375 68.868 0.013 0.000 1.186 89 T HN 0.159 nan 8.240 nan 0.000 0.499 90 S N -0.421 115.274 115.700 -0.010 0.000 2.368 90 S HA -0.120 4.350 4.470 0.000 0.000 0.225 90 S C 2.070 176.653 174.600 -0.029 0.000 1.030 90 S CA 1.528 59.717 58.200 -0.019 0.000 0.999 90 S CB -0.939 62.252 63.200 -0.016 0.000 0.844 90 S HN 0.766 nan 8.310 nan 0.000 0.459 91 c N 1.497 120.083 118.600 -0.023 0.000 2.436 91 c HA -0.011 4.559 4.570 0.000 0.000 0.277 91 c C 2.667 176.732 174.090 -0.042 0.000 1.241 91 c CA 1.020 57.330 56.329 -0.031 0.000 1.721 91 c CB -1.139 41.358 42.510 -0.020 0.000 2.043 91 c HN 0.644 nan 8.230 nan 0.000 0.472 92 K N 0.844 121.233 120.400 -0.018 0.000 2.074 92 K HA -0.233 4.087 4.320 0.000 0.000 0.209 92 K C 2.039 178.531 176.600 -0.179 0.000 1.048 92 K CA 1.792 58.060 56.287 -0.031 0.000 0.926 92 K CB -0.224 32.312 32.500 0.060 0.000 0.713 92 K HN 0.336 nan 8.250 nan 0.000 0.444 93 K N 1.630 121.962 120.400 -0.114 0.000 2.002 93 K HA -0.124 4.196 4.320 0.000 0.000 0.209 93 K C 1.901 178.414 176.600 -0.146 0.000 1.048 93 K CA 1.578 57.788 56.287 -0.129 0.000 0.930 93 K CB -0.064 32.396 32.500 -0.067 0.000 0.714 93 K HN 0.034 nan 8.250 nan 0.000 0.438 94 R N -0.018 120.421 120.500 -0.101 0.000 2.115 94 R HA 0.042 4.382 4.340 0.000 0.000 0.226 94 R C 2.451 178.704 176.300 -0.077 0.000 1.100 94 R CA 1.451 57.505 56.100 -0.076 0.000 0.980 94 R CB -0.394 29.877 30.300 -0.048 0.000 0.875 94 R HN 0.273 nan 8.270 nan 0.000 0.445 95 I N 0.165 120.667 120.570 -0.113 0.000 2.163 95 I HA -0.353 3.817 4.170 0.000 0.000 0.240 95 I C 2.815 178.863 176.117 -0.115 0.000 1.081 95 I CA 1.004 62.265 61.300 -0.064 0.000 1.353 95 I CB -0.459 37.521 38.000 -0.033 0.000 1.054 95 I HN 0.275 nan 8.210 nan 0.000 0.407 96 c N 1.343 119.635 118.600 -0.514 0.000 2.401 96 c HA -0.184 4.386 4.570 0.000 0.000 0.276 96 c C 2.833 176.771 174.090 -0.253 0.000 1.233 96 c CA 1.312 57.210 56.329 -0.719 0.000 1.753 96 c CB -0.992 40.920 42.510 -0.997 0.000 2.029 96 c HN 0.450 nan 8.230 nan 0.000 0.478 97 E N -0.218 119.883 120.200 -0.164 0.000 2.110 97 E HA -0.154 4.196 4.350 0.000 0.000 0.193 97 E C 2.305 178.894 176.600 -0.017 0.000 0.988 97 E CA 1.485 57.837 56.400 -0.081 0.000 0.804 97 E CB -0.745 28.918 29.700 -0.061 0.000 0.745 97 E HN 0.772 nan 8.360 nan 0.000 0.458 98 c N 1.393 120.018 118.600 0.042 0.000 2.432 98 c HA -0.130 4.440 4.570 0.000 0.000 0.277 98 c C 2.255 176.467 174.090 0.204 0.000 1.249 98 c CA 0.741 57.145 56.329 0.126 0.000 1.725 98 c CB -0.756 41.878 42.510 0.206 0.000 2.028 98 c HN 0.410 nan 8.230 nan 0.000 0.477 99 D N 0.550 121.082 120.400 0.220 0.000 2.117 99 D HA -0.138 4.502 4.640 0.000 0.000 0.197 99 D C 2.110 178.381 176.300 -0.048 0.000 0.987 99 D CA 1.089 55.173 54.000 0.139 0.000 0.829 99 D CB -0.541 40.389 40.800 0.217 0.000 0.961 99 D HN 0.562 nan 8.370 nan 0.000 0.460 100 K N 0.930 121.287 120.400 -0.072 0.000 2.032 100 K HA -0.158 4.162 4.320 0.000 0.000 0.209 100 K C 2.029 178.573 176.600 -0.094 0.000 1.048 100 K CA 1.507 57.723 56.287 -0.119 0.000 0.927 100 K CB -0.086 32.346 32.500 -0.113 0.000 0.712 100 K HN 0.028 nan 8.250 nan 0.000 0.441 101 A N 0.866 123.651 122.820 -0.058 0.000 1.883 101 A HA -0.144 4.176 4.320 0.000 0.000 0.217 101 A C 2.292 179.822 177.584 -0.091 0.000 1.186 101 A CA 1.802 53.806 52.037 -0.055 0.000 0.624 101 A CB -0.920 18.068 19.000 -0.021 0.000 0.822 101 A HN 0.268 nan 8.150 nan 0.000 0.444 102 V N -0.300 119.540 119.914 -0.123 0.000 2.358 102 V HA -0.132 3.988 4.120 0.000 0.000 0.246 102 V C 2.838 178.775 176.094 -0.262 0.000 1.047 102 V CA 2.204 64.362 62.300 -0.236 0.000 1.035 102 V CB -0.760 30.757 31.823 -0.511 0.000 0.658 102 V HN 0.615 nan 8.190 nan 0.000 0.452 103 A N -0.580 122.093 122.820 -0.244 0.000 1.883 103 A HA -0.169 4.152 4.320 0.000 0.000 0.217 103 A C 2.328 179.808 177.584 -0.172 0.000 1.186 103 A CA 2.300 54.202 52.037 -0.225 0.000 0.624 103 A CB -0.824 18.068 19.000 -0.180 0.000 0.822 103 A HN 0.433 nan 8.150 nan 0.000 0.444 104 V N -1.250 118.586 119.914 -0.130 0.000 2.427 104 V HA -0.267 3.853 4.120 0.000 0.000 0.248 104 V C 2.648 178.686 176.094 -0.092 0.000 1.051 104 V CA 1.801 64.046 62.300 -0.093 0.000 1.048 104 V CB -0.944 30.837 31.823 -0.070 0.000 0.666 104 V HN 0.808 nan 8.190 nan 0.000 0.456 105 c N -0.306 118.229 118.600 -0.109 0.000 2.446 105 c HA -0.081 4.489 4.570 0.000 0.000 0.277 105 c C 2.598 176.621 174.090 -0.111 0.000 1.275 105 c CA 0.816 57.086 56.329 -0.098 0.000 1.727 105 c CB -1.060 41.388 42.510 -0.103 0.000 2.010 105 c HN 0.558 nan 8.230 nan 0.000 0.486 106 L N 0.436 121.553 121.223 -0.177 0.000 2.046 106 L HA -0.137 4.203 4.340 0.000 0.000 0.208 106 L C 2.957 179.770 176.870 -0.096 0.000 1.077 106 L CA 1.909 56.625 54.840 -0.206 0.000 0.747 106 L CB -0.857 40.914 42.059 -0.480 0.000 0.896 106 L HN 0.400 nan 8.230 nan 0.000 0.432 107 R N 0.970 121.413 120.500 -0.096 0.000 2.070 107 R HA -0.247 4.093 4.340 0.000 0.000 0.233 107 R C 2.346 178.632 176.300 -0.022 0.000 1.137 107 R CA 1.963 58.036 56.100 -0.046 0.000 0.945 107 R CB -0.127 30.144 30.300 -0.049 0.000 0.845 107 R HN 0.025 nan 8.270 nan 0.000 0.430 108 K N 0.757 121.138 120.400 -0.031 0.000 2.281 108 K HA -0.098 4.222 4.320 0.000 0.000 0.203 108 K C 0.526 177.125 176.600 -0.003 0.000 1.046 108 K CA 1.623 57.899 56.287 -0.018 0.000 0.938 108 K CB 0.019 32.504 32.500 -0.025 0.000 0.737 108 K HN 0.282 nan 8.250 nan 0.000 0.458 109 N N 0.409 119.112 118.700 0.004 0.000 2.328 109 N HA 0.088 4.828 4.740 0.000 0.000 0.247 109 N C 0.540 176.093 175.510 0.071 0.000 1.165 109 N CA -0.006 53.062 53.050 0.030 0.000 0.873 109 N CB 0.433 38.932 38.487 0.020 0.000 1.125 109 N HN 0.170 nan 8.380 nan 0.000 0.513 110 L N 1.125 122.386 121.223 0.065 0.000 2.131 110 L HA -0.165 4.175 4.340 0.000 0.000 0.210 110 L C 2.189 179.115 176.870 0.094 0.000 1.092 110 L CA 0.933 55.826 54.840 0.089 0.000 0.759 110 L CB -0.307 41.772 42.059 0.033 0.000 0.903 110 L HN 0.260 nan 8.230 nan 0.000 0.435 111 N N -0.417 118.320 118.700 0.062 0.000 2.519 111 N HA -0.168 4.572 4.740 0.000 0.000 0.186 111 N C 1.252 176.806 175.510 0.072 0.000 1.062 111 N CA 1.745 54.828 53.050 0.055 0.000 0.910 111 N CB -0.553 37.955 38.487 0.034 0.000 0.958 111 N HN 0.423 nan 8.380 nan 0.000 0.445 112 T N -5.177 109.434 114.554 0.097 0.000 3.091 112 T HA 0.097 4.447 4.350 0.000 0.000 0.277 112 T C 0.107 174.893 174.700 0.142 0.000 0.996 112 T CA -0.803 61.356 62.100 0.099 0.000 0.897 112 T CB -0.911 68.005 68.868 0.080 0.000 1.109 112 T HN 0.174 nan 8.240 nan 0.000 0.534 113 Y N 3.297 123.626 120.300 0.048 0.000 2.805 113 Y HA 0.258 4.808 4.550 0.001 0.000 0.331 113 Y C 0.108 176.066 175.900 0.097 0.000 1.241 113 Y CA -0.171 57.967 58.100 0.064 0.000 1.546 113 Y CB 0.238 38.685 38.460 -0.021 0.000 1.248 113 Y HN 0.144 nan 8.280 nan 0.000 0.559 114 N N 5.396 123.983 118.700 -0.188 0.000 2.469 114 N HA 0.131 4.872 4.740 0.000 0.000 0.253 114 N C 0.213 175.529 175.510 -0.323 0.000 0.970 114 N CA -0.443 52.463 53.050 -0.239 0.000 0.940 114 N CB 1.474 39.664 38.487 -0.495 0.000 1.128 114 N HN 0.606 nan 8.380 nan 0.000 0.503 115 K N 1.793 122.145 120.400 -0.079 0.000 2.360 115 K HA -0.134 4.186 4.320 0.000 0.000 0.201 115 K C 1.302 177.851 176.600 -0.085 0.000 1.046 115 K CA 1.109 57.408 56.287 0.020 0.000 0.945 115 K CB 0.080 32.642 32.500 0.103 0.000 0.750 115 K HN 0.623 nan 8.250 nan 0.000 0.464 116 K N -1.088 119.176 120.400 -0.228 0.000 2.487 116 K HA -0.022 4.298 4.320 0.000 0.000 0.192 116 K C 0.415 176.964 176.600 -0.086 0.000 1.027 116 K CA 0.796 56.989 56.287 -0.158 0.000 1.054 116 K CB 0.133 32.519 32.500 -0.190 0.000 0.824 116 K HN 0.026 nan 8.250 nan 0.000 0.510 117 Y N 1.161 121.291 120.300 -0.283 0.000 2.444 117 Y HA 0.178 4.728 4.550 -0.000 0.000 0.249 117 Y C 1.879 177.347 175.900 -0.721 0.000 1.134 117 Y CA -0.532 57.230 58.100 -0.563 0.000 1.261 117 Y CB 0.061 37.891 38.460 -1.050 0.000 1.143 117 Y HN 0.026 nan 8.280 nan 0.000 0.523 118 T N -0.432 113.891 114.554 -0.385 0.000 2.699 118 T HA -0.247 4.103 4.350 0.000 0.000 0.268 118 T C 0.427 174.741 174.700 -0.643 0.000 1.036 118 T CA 1.881 63.706 62.100 -0.458 0.000 1.147 118 T CB -0.484 68.054 68.868 -0.550 0.000 0.862 118 T HN 0.335 nan 8.240 nan 0.000 0.446 119 Y N -0.362 119.918 120.300 -0.033 0.000 2.685 119 Y HA 0.407 4.957 4.550 0.001 0.000 0.339 119 Y C -0.180 175.657 175.900 -0.105 0.000 0.961 119 Y CA -1.645 56.424 58.100 -0.053 0.000 1.330 119 Y CB -0.363 38.059 38.460 -0.064 0.000 1.269 119 Y HN 0.104 nan 8.280 nan 0.000 0.566 120 Y N 5.615 125.814 120.300 -0.168 0.000 2.745 120 Y HA 0.084 4.634 4.550 0.001 0.000 0.335 120 Y C -1.994 173.665 175.900 -0.402 0.000 1.212 120 Y CA -3.062 54.890 58.100 -0.247 0.000 1.535 120 Y CB 0.462 38.785 38.460 -0.229 0.000 1.220 120 Y HN 0.181 nan 8.280 nan 0.000 0.531 121 P HA -0.018 nan 4.420 nan 0.000 0.266 121 P C -0.391 176.195 177.300 -1.189 0.000 1.215 121 P CA 0.050 62.367 63.100 -1.305 0.000 0.763 121 P CB 0.608 31.046 31.700 -2.103 0.000 0.806 125 W N 1.746 122.870 121.300 -0.293 0.000 3.211 125 W HA 0.475 5.134 4.660 -0.000 0.000 0.292 125 W C 0.111 176.631 176.519 0.002 0.000 1.268 125 W CA -0.858 56.382 57.345 -0.175 0.000 1.702 125 W CB -0.204 28.938 29.460 -0.531 0.000 1.092 125 W HN 0.023 nan 8.180 nan 0.000 0.643 126 c N 2.658 121.379 118.600 0.202 0.000 2.192 126 c HA 0.255 4.825 4.570 0.000 0.000 0.337 126 c C 1.565 175.709 174.090 0.089 0.000 1.103 126 c CA -0.791 55.618 56.329 0.133 0.000 1.581 126 c CB -0.086 42.438 42.510 0.022 0.000 2.070 126 c HN 0.061 nan 8.230 nan 0.000 0.485 127 K N 1.788 122.246 120.400 0.096 0.000 2.308 127 K HA 0.124 4.444 4.320 0.000 0.000 0.197 127 K C 1.448 178.083 176.600 0.058 0.000 1.049 127 K CA 0.187 56.520 56.287 0.077 0.000 0.991 127 K CB -0.394 32.150 32.500 0.074 0.000 0.836 127 K HN 0.770 nan 8.250 nan 0.000 0.500 128 G N 2.268 111.104 108.800 0.061 0.000 2.846 128 G HA2 -0.082 3.878 3.960 0.000 0.000 0.257 128 G HA3 -0.082 3.878 3.960 0.000 0.000 0.257 128 G C -0.076 174.859 174.900 0.058 0.000 1.253 128 G CA -0.193 44.943 45.100 0.061 0.000 0.918 128 G HN 0.089 nan 8.290 nan 0.000 0.597 129 D N -1.019 119.416 120.400 0.058 0.000 2.411 129 D HA 0.181 4.821 4.640 0.000 0.000 0.251 129 D C 0.504 176.848 176.300 0.073 0.000 1.201 129 D CA -0.073 53.960 54.000 0.054 0.000 0.996 129 D CB 1.213 42.039 40.800 0.044 0.000 1.101 129 D HN 0.127 nan 8.370 nan 0.000 0.504 130 I N 1.749 122.359 120.570 0.068 0.000 2.347 130 I HA -0.017 4.153 4.170 0.000 0.000 0.294 130 I C 0.653 176.818 176.117 0.080 0.000 1.090 130 I CA -0.163 61.190 61.300 0.088 0.000 1.314 130 I CB 0.208 38.251 38.000 0.071 0.000 1.423 130 I HN -0.059 nan 8.210 nan 0.000 0.503 131 E N 7.214 127.472 120.200 0.096 0.000 2.313 131 E HA 0.210 4.561 4.350 0.000 0.000 0.276 131 E C -0.146 176.481 176.600 0.046 0.000 1.031 131 E CA -0.440 55.996 56.400 0.061 0.000 0.857 131 E CB 1.074 30.805 29.700 0.051 0.000 1.040 131 E HN 0.412 nan 8.360 nan 0.000 0.408 132 K N 1.067 121.484 120.400 0.028 0.000 2.440 132 K HA 0.048 4.368 4.320 0.000 0.000 0.270 132 K C 0.254 176.857 176.600 0.005 0.000 0.980 132 K CA -0.247 56.051 56.287 0.019 0.000 0.953 132 K CB 0.440 32.948 32.500 0.013 0.000 0.925 132 K HN 0.520 nan 8.250 nan 0.000 0.497 133 c N 0.000 118.601 118.600 0.001 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 133 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568