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 1pco_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPDPRGIIIN LDEGELcLNS AQcKSNccQH DTILSLSRcA LKARENSEcS DATA SEQUENCE AFTLYGVYYK cPcERGLTcE GDKSLVGSIT NTNFGIcHNV GRS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 P HA 0.356 nan 4.420 nan 0.000 0.271 2 P C -0.865 176.431 177.300 -0.006 0.000 1.380 2 P CA 0.816 63.914 63.100 -0.004 0.000 0.992 2 P CB -0.453 31.244 31.700 -0.004 0.000 1.230 3 D N 2.362 122.759 120.400 -0.006 0.000 2.890 3 D HA -0.154 4.627 4.640 0.234 0.000 0.226 3 D C -1.925 174.368 176.300 -0.011 0.000 1.207 3 D CA -0.140 53.855 54.000 -0.009 0.000 0.764 3 D CB -1.865 38.927 40.800 -0.012 0.000 0.948 3 D HN 0.323 nan 8.370 nan 0.000 0.404 4 P HA 0.138 nan 4.420 nan 0.000 0.252 4 P C 0.973 178.270 177.300 -0.005 0.000 1.727 4 P CA -0.068 63.030 63.100 -0.003 0.000 1.134 4 P CB 0.862 32.565 31.700 0.004 0.000 1.876 5 R N 2.778 123.263 120.500 -0.024 0.000 1.207 5 R HA -0.272 4.208 4.340 0.234 0.000 0.017 5 R C 1.282 177.563 176.300 -0.032 0.000 0.961 5 R CA 2.535 58.607 56.100 -0.046 0.000 1.977 5 R CB -2.204 28.074 30.300 -0.037 0.000 0.138 5 R HN 0.564 nan 8.270 nan 0.000 0.729 6 G N -0.113 108.686 108.800 -0.002 0.000 2.203 6 G HA2 -0.274 3.827 3.960 0.234 0.000 0.263 6 G HA3 -0.274 3.827 3.960 0.234 0.000 0.263 6 G C 0.540 175.450 174.900 0.018 0.000 1.012 6 G CA 0.799 45.904 45.100 0.009 0.000 0.749 6 G HN 0.529 nan 8.290 nan 0.000 0.512 7 I N -0.363 120.227 120.570 0.034 0.000 3.783 7 I HA 0.263 4.573 4.170 0.234 0.000 0.310 7 I C 1.327 177.498 176.117 0.090 0.000 1.274 7 I CA -0.119 61.218 61.300 0.063 0.000 1.294 7 I CB 0.131 38.178 38.000 0.078 0.000 1.051 7 I HN 0.146 nan 8.210 nan 0.000 0.435 8 I N 3.944 124.566 120.570 0.086 0.000 2.517 8 I HA 0.030 4.340 4.170 0.234 0.000 0.285 8 I C 0.978 177.123 176.117 0.047 0.000 1.106 8 I CA 0.155 61.499 61.300 0.072 0.000 1.402 8 I CB 0.348 38.392 38.000 0.073 0.000 1.399 8 I HN 0.179 nan 8.210 nan 0.000 0.535 9 I N 4.734 125.327 120.570 0.038 0.000 6.024 9 I HA 0.370 4.680 4.170 0.234 0.000 0.171 9 I C 0.051 176.181 176.117 0.021 0.000 0.887 9 I CA -0.541 60.775 61.300 0.027 0.000 2.149 9 I CB 0.426 38.439 38.000 0.023 0.000 1.345 9 I HN 0.585 nan 8.210 nan 0.000 0.494 10 N N 1.280 119.989 118.700 0.016 0.000 2.707 10 N HA 0.467 5.347 4.740 0.234 0.000 0.249 10 N C -1.660 173.856 175.510 0.009 0.000 1.299 10 N CA -0.375 52.683 53.050 0.013 0.000 0.769 10 N CB 1.669 40.163 38.487 0.011 0.000 1.236 10 N HN 0.548 nan 8.380 nan 0.000 0.524 11 L N 0.365 121.594 121.223 0.009 0.000 2.371 11 L HA 0.472 4.953 4.340 0.234 0.000 0.262 11 L C -0.275 176.599 176.870 0.007 0.000 1.006 11 L CA -0.852 53.992 54.840 0.006 0.000 0.818 11 L CB 2.299 44.359 42.059 0.002 0.000 1.354 11 L HN 0.256 nan 8.230 nan 0.000 0.415 12 D N 1.175 121.578 120.400 0.005 0.000 2.354 12 D HA 0.109 4.889 4.640 0.234 0.000 0.247 12 D C -0.335 175.968 176.300 0.005 0.000 1.138 12 D CA -0.321 53.682 54.000 0.005 0.000 0.958 12 D CB 1.161 41.963 40.800 0.003 0.000 1.144 12 D HN 0.398 nan 8.370 nan 0.000 0.458 13 E N -0.118 120.086 120.200 0.007 0.000 2.338 13 E HA 0.259 4.749 4.350 0.234 0.000 0.272 13 E C 0.602 177.204 176.600 0.003 0.000 1.029 13 E CA -0.272 56.133 56.400 0.007 0.000 0.872 13 E CB 1.119 30.825 29.700 0.010 0.000 1.015 13 E HN 0.694 nan 8.360 nan 0.000 0.417 14 G N 3.310 112.111 108.800 0.002 0.000 2.179 14 G HA2 -0.207 3.894 3.960 0.234 0.000 0.220 14 G HA3 -0.207 3.894 3.960 0.234 0.000 0.220 14 G C -0.170 174.728 174.900 -0.004 0.000 0.990 14 G CA 0.143 45.243 45.100 -0.001 0.000 0.646 14 G HN 0.541 nan 8.290 nan 0.000 0.517 15 E N -0.407 119.790 120.200 -0.005 0.000 2.207 15 E HA 0.594 5.084 4.350 0.234 0.000 0.270 15 E C -0.181 176.410 176.600 -0.014 0.000 0.927 15 E CA -1.000 55.395 56.400 -0.008 0.000 0.799 15 E CB 2.416 32.112 29.700 -0.006 0.000 1.172 15 E HN 0.207 nan 8.360 nan 0.000 0.404 16 L N 3.060 124.272 121.223 -0.018 0.000 2.462 16 L HA 0.144 4.625 4.340 0.234 0.000 0.272 16 L C -0.502 176.349 176.870 -0.032 0.000 1.166 16 L CA -0.220 54.603 54.840 -0.027 0.000 0.880 16 L CB -0.105 41.938 42.059 -0.027 0.000 1.142 16 L HN 0.700 nan 8.230 nan 0.000 0.473 17 c N 3.246 121.820 118.600 -0.044 0.000 2.707 17 c HA 0.507 5.217 4.570 0.234 0.000 0.313 17 c C 0.966 175.011 174.090 -0.075 0.000 1.209 17 c CA -1.070 55.228 56.329 -0.052 0.000 1.635 17 c CB 0.984 43.463 42.510 -0.051 0.000 2.206 17 c HN 0.960 nan 8.230 nan 0.000 0.485 18 L N 1.186 122.365 121.223 -0.075 0.000 2.129 18 L HA 0.190 4.670 4.340 0.234 0.000 0.200 18 L C 1.492 178.283 176.870 -0.131 0.000 1.159 18 L CA 0.740 55.526 54.840 -0.090 0.000 0.795 18 L CB -0.477 41.544 42.059 -0.063 0.000 0.951 18 L HN 0.750 nan 8.230 nan 0.000 0.463 19 N N -0.793 117.822 118.700 -0.142 0.000 2.448 19 N HA 0.110 4.990 4.740 0.234 0.000 0.274 19 N C 0.681 176.053 175.510 -0.231 0.000 1.239 19 N CA -0.150 52.758 53.050 -0.238 0.000 0.982 19 N CB 1.545 39.865 38.487 -0.278 0.000 1.199 19 N HN -0.044 nan 8.380 nan 0.000 0.576 20 S N 0.376 115.877 115.700 -0.332 0.000 2.555 20 S HA -0.031 4.579 4.470 0.234 0.000 0.230 20 S C 1.395 175.948 174.600 -0.079 0.000 0.978 20 S CA 0.252 58.333 58.200 -0.198 0.000 0.934 20 S CB -0.130 62.931 63.200 -0.232 0.000 0.766 20 S HN 0.629 nan 8.310 nan 0.000 0.533 21 A N 0.470 123.242 122.820 -0.080 0.000 2.252 21 A HA 0.062 4.522 4.320 0.234 0.000 0.207 21 A C 1.964 179.564 177.584 0.027 0.000 1.194 21 A CA 0.346 52.406 52.037 0.039 0.000 0.809 21 A CB -0.083 18.993 19.000 0.126 0.000 0.814 21 A HN 0.296 nan 8.150 nan 0.000 0.482 22 Q N -0.672 119.126 119.800 -0.003 0.000 2.178 22 Q HA 0.049 4.529 4.340 0.234 0.000 0.195 22 Q C 0.681 176.685 176.000 0.007 0.000 0.960 22 Q CA 0.712 56.514 55.803 -0.001 0.000 0.843 22 Q CB -0.466 28.260 28.738 -0.020 0.000 0.927 22 Q HN 0.617 nan 8.270 nan 0.000 0.487 23 c N 1.953 120.559 118.600 0.009 0.000 2.539 23 c HA 0.195 4.905 4.570 0.234 0.000 0.392 23 c C 1.935 176.040 174.090 0.025 0.000 1.269 23 c CA -0.596 55.742 56.329 0.015 0.000 2.250 23 c CB 0.505 43.025 42.510 0.016 0.000 2.584 23 c HN 0.436 nan 8.230 nan 0.000 0.589 24 K N 1.125 121.538 120.400 0.022 0.000 2.020 24 K HA -0.110 4.350 4.320 0.234 0.000 0.212 24 K C 0.746 177.363 176.600 0.029 0.000 1.050 24 K CA 1.268 57.569 56.287 0.024 0.000 0.929 24 K CB -0.181 32.330 32.500 0.018 0.000 0.714 24 K HN 0.575 nan 8.250 nan 0.000 0.443 25 S N 2.227 117.943 115.700 0.027 0.000 2.416 25 S HA 0.044 4.654 4.470 0.234 0.000 0.302 25 S C -0.305 174.323 174.600 0.046 0.000 1.120 25 S CA -0.571 57.647 58.200 0.031 0.000 1.067 25 S CB -0.119 63.094 63.200 0.022 0.000 1.057 25 S HN 0.335 nan 8.310 nan 0.000 0.518 26 N N 1.545 120.282 118.700 0.062 0.000 2.543 26 N HA 0.113 4.993 4.740 0.234 0.000 0.289 26 N C -0.321 175.291 175.510 0.170 0.000 1.223 26 N CA -0.371 52.736 53.050 0.096 0.000 1.080 26 N CB -0.032 38.519 38.487 0.106 0.000 1.450 26 N HN 0.373 nan 8.380 nan 0.000 0.501 27 c N 4.023 122.709 118.600 0.143 0.000 3.498 27 c HA 0.355 5.066 4.570 0.234 0.000 0.218 27 c C 0.133 174.302 174.090 0.131 0.000 1.284 27 c CA -1.083 55.368 56.329 0.204 0.000 1.343 27 c CB -1.289 41.281 42.510 0.101 0.000 1.825 27 c HN 0.856 nan 8.230 nan 0.000 0.518 28 c N 4.887 123.524 118.600 0.062 0.000 2.540 28 c HA 0.349 5.059 4.570 0.234 0.000 0.377 28 c C 0.374 174.464 174.090 0.001 0.000 1.274 28 c CA 0.398 56.710 56.329 -0.029 0.000 1.718 28 c CB -0.482 41.952 42.510 -0.127 0.000 2.391 28 c HN 0.838 nan 8.230 nan 0.000 0.565 29 Q N 5.589 125.414 119.800 0.041 0.000 2.340 29 Q HA 0.199 4.680 4.340 0.234 0.000 0.259 29 Q C -0.334 175.728 176.000 0.103 0.000 0.964 29 Q CA -0.113 55.744 55.803 0.090 0.000 0.900 29 Q CB 0.587 29.376 28.738 0.084 0.000 1.228 29 Q HN 0.886 nan 8.270 nan 0.000 0.449 30 H N 3.471 122.550 119.070 0.014 0.000 2.547 30 H HA -0.013 4.670 4.556 0.212 0.000 0.362 30 H C 0.867 176.281 175.328 0.144 0.000 1.181 30 H CA 0.359 56.441 56.048 0.055 0.000 1.376 30 H CB 1.226 30.983 29.762 -0.008 0.000 1.488 30 H HN 0.811 nan 8.280 nan 0.000 0.583 31 D N 0.977 121.641 120.400 0.439 0.000 2.078 31 D HA -0.166 4.615 4.640 0.234 0.000 0.193 31 D C 1.143 177.596 176.300 0.254 0.000 0.990 31 D CA 2.313 56.485 54.000 0.286 0.000 0.827 31 D CB 0.096 41.014 40.800 0.197 0.000 0.975 31 D HN 0.576 nan 8.370 nan 0.000 0.451 32 T N -2.809 111.924 114.554 0.297 0.000 3.551 32 T HA 0.045 4.535 4.350 0.234 0.000 0.294 32 T C 0.561 174.993 174.700 -0.448 0.000 0.865 32 T CA 0.419 62.481 62.100 -0.064 0.000 0.938 32 T CB -0.783 68.058 68.868 -0.045 0.000 1.139 32 T HN 0.146 nan 8.240 nan 0.000 0.689 33 I N -0.521 120.020 120.570 -0.048 0.000 4.643 33 I HA 0.463 4.773 4.170 0.234 0.000 0.299 33 I C 0.945 177.232 176.117 0.283 0.000 1.128 33 I CA 0.124 61.420 61.300 -0.006 0.000 1.368 33 I CB 0.081 38.032 38.000 -0.082 0.000 1.763 33 I HN 0.257 nan 8.210 nan 0.000 0.472 34 L N 0.123 121.513 121.223 0.279 0.000 1.984 34 L HA 0.146 4.627 4.340 0.234 0.000 0.207 34 L C 1.512 178.514 176.870 0.219 0.000 1.111 34 L CA 1.544 56.511 54.840 0.212 0.000 0.770 34 L CB -0.709 41.413 42.059 0.105 0.000 0.900 34 L HN 0.509 nan 8.230 nan 0.000 0.441 35 S N -2.120 113.612 115.700 0.053 0.000 4.151 35 S HA 0.219 4.829 4.470 0.234 0.000 0.220 35 S C -0.239 174.197 174.600 -0.273 0.000 1.151 35 S CA -0.400 57.636 58.200 -0.273 0.000 1.347 35 S CB 0.707 63.813 63.200 -0.156 0.000 1.781 35 S HN 0.225 nan 8.310 nan 0.000 0.681 36 L N 1.428 122.549 121.223 -0.170 0.000 3.521 36 L HA -0.090 4.390 4.340 0.234 0.000 0.653 36 L C -1.319 175.474 176.870 -0.129 0.000 1.077 36 L CA 0.388 55.166 54.840 -0.104 0.000 1.144 36 L CB -1.171 40.867 42.059 -0.034 0.000 1.447 36 L HN 0.673 nan 8.230 nan 0.000 0.811 37 S N 4.931 120.541 115.700 -0.151 0.000 2.594 37 S HA 0.579 5.189 4.470 0.234 0.000 0.322 37 S C -0.236 174.322 174.600 -0.071 0.000 1.085 37 S CA -0.656 57.468 58.200 -0.128 0.000 1.116 37 S CB 1.874 64.951 63.200 -0.205 0.000 0.979 37 S HN 0.540 nan 8.310 nan 0.000 0.465 38 R N 1.781 122.259 120.500 -0.035 0.000 2.686 38 R HA 0.506 4.986 4.340 0.234 0.000 0.286 38 R C -0.883 175.414 176.300 -0.005 0.000 0.969 38 R CA -0.556 55.531 56.100 -0.021 0.000 0.898 38 R CB 0.957 31.249 30.300 -0.014 0.000 1.183 38 R HN 0.623 nan 8.270 nan 0.000 0.456 39 c N 2.568 121.166 118.600 -0.003 0.000 2.676 39 c HA 0.578 5.288 4.570 0.234 0.000 0.416 39 c C 0.745 174.845 174.090 0.017 0.000 1.299 39 c CA -0.034 56.302 56.329 0.012 0.000 2.048 39 c CB 0.217 42.733 42.510 0.009 0.000 2.713 39 c HN 0.829 nan 8.230 nan 0.000 0.624 40 A N 1.825 124.661 122.820 0.027 0.000 2.524 40 A HA 0.810 5.270 4.320 0.234 0.000 0.289 40 A C -1.148 176.448 177.584 0.021 0.000 1.248 40 A CA -0.576 51.474 52.037 0.022 0.000 0.712 40 A CB 0.463 19.480 19.000 0.029 0.000 1.312 40 A HN 0.722 nan 8.150 nan 0.000 0.441 41 L N 0.567 121.797 121.223 0.012 0.000 2.350 41 L HA 0.458 4.939 4.340 0.234 0.000 0.275 41 L C 0.483 177.353 176.870 0.001 0.000 1.099 41 L CA -0.053 54.791 54.840 0.005 0.000 0.808 41 L CB 0.729 42.788 42.059 -0.001 0.000 1.149 41 L HN 0.694 nan 8.230 nan 0.000 0.442 42 K N 3.158 123.555 120.400 -0.004 0.000 2.326 42 K HA 0.510 4.970 4.320 0.234 0.000 0.275 42 K C -0.421 176.167 176.600 -0.020 0.000 1.018 42 K CA -0.177 56.099 56.287 -0.017 0.000 0.962 42 K CB 0.765 33.253 32.500 -0.020 0.000 0.953 42 K HN 0.832 nan 8.250 nan 0.000 0.475 43 A N 3.686 126.491 122.820 -0.026 0.000 2.351 43 A HA 0.333 4.793 4.320 0.234 0.000 0.257 43 A C -0.164 177.400 177.584 -0.035 0.000 1.087 43 A CA -0.280 51.740 52.037 -0.029 0.000 0.798 43 A CB 0.573 19.558 19.000 -0.026 0.000 1.033 43 A HN 0.671 nan 8.150 nan 0.000 0.488 44 R N 0.012 120.486 120.500 -0.045 0.000 2.960 44 R HA 0.344 4.824 4.340 0.234 0.000 0.249 44 R C -0.362 175.880 176.300 -0.097 0.000 1.192 44 R CA -0.901 55.166 56.100 -0.055 0.000 1.035 44 R CB 0.810 31.085 30.300 -0.041 0.000 1.234 44 R HN 0.944 nan 8.270 nan 0.000 0.493 45 E N 1.662 121.795 120.200 -0.112 0.000 2.480 45 E HA -0.083 4.407 4.350 0.234 0.000 0.258 45 E C -0.455 176.014 176.600 -0.218 0.000 0.984 45 E CA 0.492 56.768 56.400 -0.207 0.000 0.930 45 E CB 0.081 29.704 29.700 -0.129 0.000 0.936 45 E HN 0.414 nan 8.360 nan 0.000 0.466 46 N N 1.847 120.319 118.700 -0.380 0.000 2.869 46 N HA -0.177 4.703 4.740 0.234 0.000 0.249 46 N C -1.269 174.175 175.510 -0.109 0.000 1.104 46 N CA 1.017 53.943 53.050 -0.207 0.000 0.760 46 N CB -1.404 37.040 38.487 -0.071 0.000 1.108 46 N HN 0.317 nan 8.380 nan 0.000 0.555 47 S N -0.138 115.494 115.700 -0.114 0.000 2.536 47 S HA 0.356 4.966 4.470 0.234 0.000 0.298 47 S C -0.520 174.057 174.600 -0.038 0.000 1.083 47 S CA -0.598 57.565 58.200 -0.061 0.000 0.995 47 S CB 1.543 64.710 63.200 -0.055 0.000 1.058 47 S HN 0.138 nan 8.310 nan 0.000 0.488 48 E N 2.111 122.297 120.200 -0.025 0.000 2.029 48 E HA 0.202 4.692 4.350 0.234 0.000 0.276 48 E C -0.067 176.540 176.600 0.013 0.000 1.163 48 E CA -0.233 56.164 56.400 -0.005 0.000 0.909 48 E CB 0.284 29.952 29.700 -0.053 0.000 1.046 48 E HN 0.565 nan 8.360 nan 0.000 0.406 49 c N 2.436 121.076 118.600 0.067 0.000 2.345 49 c HA 0.469 5.179 4.570 0.234 0.000 0.370 49 c C 1.854 176.090 174.090 0.243 0.000 1.209 49 c CA -0.303 56.086 56.329 0.100 0.000 2.133 49 c CB 1.487 44.028 42.510 0.052 0.000 2.293 49 c HN 0.788 nan 8.230 nan 0.000 0.544 50 S N 1.221 117.063 115.700 0.237 0.000 2.291 50 S HA 0.467 5.077 4.470 0.234 0.000 0.185 50 S C 1.113 175.769 174.600 0.094 0.000 0.996 50 S CA 1.698 60.038 58.200 0.234 0.000 0.997 50 S CB -0.179 63.154 63.200 0.222 0.000 0.899 50 S HN 1.528 nan 8.310 nan 0.000 0.493 51 A N -0.625 122.220 122.820 0.042 0.000 1.703 51 A HA 0.561 5.021 4.320 0.234 0.000 0.152 51 A C -0.198 177.473 177.584 0.144 0.000 1.447 51 A CA 0.288 52.389 52.037 0.106 0.000 1.675 51 A CB -0.254 18.844 19.000 0.164 0.000 1.582 51 A HN 0.922 nan 8.150 nan 0.000 0.983 52 F N 0.155 120.068 119.950 -0.061 0.000 2.706 52 F HA 0.735 5.414 4.527 0.254 0.000 0.328 52 F C -0.141 175.567 175.800 -0.153 0.000 1.123 52 F CA -0.295 57.651 58.000 -0.089 0.000 0.978 52 F CB 0.730 39.710 39.000 -0.034 0.000 1.404 52 F HN 0.227 nan 8.300 nan 0.000 0.497 53 T N 1.099 115.576 114.554 -0.127 0.000 2.856 53 T HA 0.540 5.031 4.350 0.234 0.000 0.292 53 T C 0.155 174.849 174.700 -0.010 0.000 0.980 53 T CA -0.305 61.702 62.100 -0.154 0.000 1.091 53 T CB 1.054 69.932 68.868 0.017 0.000 0.936 53 T HN 0.928 nan 8.240 nan 0.000 0.503 54 L N 1.112 122.390 121.223 0.092 0.000 2.617 54 L HA 0.722 5.202 4.340 0.234 0.000 0.193 54 L C 0.057 177.035 176.870 0.181 0.000 1.655 54 L CA -0.895 53.992 54.840 0.079 0.000 3.079 54 L CB -0.029 42.004 42.059 -0.042 0.000 2.896 54 L HN 0.631 nan 8.230 nan 0.000 0.876 55 Y N 0.716 121.029 120.300 0.021 0.000 2.513 55 Y HA 0.712 5.414 4.550 0.252 0.000 0.341 55 Y C -0.501 175.334 175.900 -0.108 0.000 1.075 55 Y CA -0.235 57.859 58.100 -0.010 0.000 1.190 55 Y CB 0.608 39.072 38.460 0.007 0.000 1.111 55 Y HN 0.895 nan 8.280 nan 0.000 0.644 56 G N 0.554 108.935 108.800 -0.699 0.000 2.317 56 G HA2 0.352 4.453 3.960 0.234 0.000 0.293 56 G HA3 0.352 4.453 3.960 0.234 0.000 0.293 56 G C -1.962 172.365 174.900 -0.955 0.000 1.287 56 G CA -0.508 44.172 45.100 -0.700 0.000 0.850 56 G HN 0.255 nan 8.290 nan 0.000 0.515 57 V N 0.347 119.854 119.914 -0.679 0.000 2.686 57 V HA 0.460 4.720 4.120 0.234 0.000 0.295 57 V C -0.741 174.931 176.094 -0.704 0.000 1.055 57 V CA -0.137 61.802 62.300 -0.602 0.000 1.050 57 V CB 0.673 32.359 31.823 -0.228 0.000 0.984 57 V HN 0.496 nan 8.190 nan 0.000 0.482 58 Y N 3.389 123.583 120.300 -0.178 0.000 2.341 58 Y HA 0.458 5.006 4.550 -0.003 0.000 0.338 58 Y C 0.485 176.331 175.900 -0.090 0.000 0.965 58 Y CA -1.359 56.627 58.100 -0.189 0.000 1.108 58 Y CB 0.838 39.246 38.460 -0.087 0.000 1.180 58 Y HN 0.509 nan 8.280 nan 0.000 0.458 59 Y N 0.837 121.255 120.300 0.197 0.000 2.165 59 Y HA -0.094 4.604 4.550 0.246 0.000 0.286 59 Y C 0.545 176.545 175.900 0.166 0.000 1.155 59 Y CA 0.880 59.095 58.100 0.191 0.000 1.164 59 Y CB 0.019 38.645 38.460 0.276 0.000 0.978 59 Y HN 0.209 nan 8.280 nan 0.000 0.513 60 K N -0.621 119.994 120.400 0.358 0.000 2.637 60 K HA 0.306 4.766 4.320 0.234 0.000 0.248 60 K C -1.153 175.533 176.600 0.144 0.000 0.971 60 K CA -0.599 55.780 56.287 0.153 0.000 0.858 60 K CB 1.723 34.229 32.500 0.010 0.000 1.170 60 K HN -0.104 nan 8.250 nan 0.000 0.443 61 c N 4.292 122.940 118.600 0.080 0.000 2.597 61 c HA 0.046 4.757 4.570 0.234 0.000 0.412 61 c C -1.109 172.932 174.090 -0.082 0.000 1.348 61 c CA -0.662 55.654 56.329 -0.023 0.000 1.769 61 c CB -0.834 41.678 42.510 0.004 0.000 2.641 61 c HN 0.632 nan 8.230 nan 0.000 0.612 62 P HA 0.145 nan 4.420 nan 0.000 0.275 62 P C -0.610 176.656 177.300 -0.057 0.000 1.270 62 P CA -0.349 62.683 63.100 -0.114 0.000 0.791 62 P CB 0.307 31.896 31.700 -0.185 0.000 1.089 63 c N 0.353 118.939 118.600 -0.022 0.000 2.652 63 c HA 0.211 4.921 4.570 0.234 0.000 0.412 63 c C 1.311 175.391 174.090 -0.016 0.000 1.294 63 c CA -0.123 56.197 56.329 -0.015 0.000 2.127 63 c CB -0.902 41.608 42.510 0.001 0.000 2.691 63 c HN 0.612 nan 8.230 nan 0.000 0.615 64 E N 1.888 122.079 120.200 -0.015 0.000 2.435 64 E HA 0.220 4.710 4.350 0.234 0.000 0.254 64 E C 0.078 176.678 176.600 -0.001 0.000 1.289 64 E CA -0.438 55.956 56.400 -0.009 0.000 0.983 64 E CB 0.230 29.924 29.700 -0.010 0.000 1.010 64 E HN 0.630 nan 8.360 nan 0.000 0.509 65 R N 0.169 120.671 120.500 0.003 0.000 2.399 65 R HA 0.413 4.893 4.340 0.234 0.000 0.324 65 R C 0.817 177.120 176.300 0.005 0.000 1.030 65 R CA 0.585 56.688 56.100 0.006 0.000 0.984 65 R CB -0.285 30.019 30.300 0.008 0.000 0.961 65 R HN 0.872 nan 8.270 nan 0.000 0.433 66 G N 1.740 110.544 108.800 0.007 0.000 2.541 66 G HA2 -0.196 3.904 3.960 0.234 0.000 0.201 66 G HA3 -0.196 3.904 3.960 0.234 0.000 0.201 66 G C -0.589 174.318 174.900 0.012 0.000 1.026 66 G CA -0.235 44.870 45.100 0.008 0.000 0.687 66 G HN 0.422 nan 8.290 nan 0.000 0.492 67 L N 1.535 122.765 121.223 0.010 0.000 2.360 67 L HA 0.821 5.301 4.340 0.234 0.000 0.271 67 L C 0.662 177.546 176.870 0.024 0.000 1.057 67 L CA -0.159 54.691 54.840 0.016 0.000 0.803 67 L CB 1.776 43.834 42.059 -0.002 0.000 1.207 67 L HN 0.162 nan 8.230 nan 0.000 0.445 68 T N 0.743 115.321 114.554 0.041 0.000 2.918 68 T HA 0.304 4.794 4.350 0.234 0.000 0.286 68 T C -0.873 173.866 174.700 0.064 0.000 1.026 68 T CA -0.334 61.795 62.100 0.049 0.000 1.031 68 T CB 0.911 69.808 68.868 0.048 0.000 1.046 68 T HN 0.636 nan 8.240 nan 0.000 0.479 69 c N 4.186 122.826 118.600 0.066 0.000 2.303 69 c HA 0.405 5.115 4.570 0.234 0.000 0.341 69 c C 0.429 174.572 174.090 0.089 0.000 1.244 69 c CA -0.653 55.724 56.329 0.079 0.000 1.765 69 c CB -0.704 41.854 42.510 0.081 0.000 2.379 69 c HN 0.772 nan 8.230 nan 0.000 0.530 70 E N 3.734 124.000 120.200 0.110 0.000 1.986 70 E HA 0.194 4.684 4.350 0.234 0.000 0.264 70 E C 0.554 177.205 176.600 0.085 0.000 1.023 70 E CA -0.100 56.358 56.400 0.097 0.000 0.834 70 E CB 0.815 30.591 29.700 0.127 0.000 1.111 70 E HN 0.965 nan 8.360 nan 0.000 0.417 71 G N 4.635 113.475 108.800 0.066 0.000 2.726 71 G HA2 -0.097 4.003 3.960 0.234 0.000 0.283 71 G HA3 -0.097 4.003 3.960 0.234 0.000 0.283 71 G C 0.363 175.292 174.900 0.047 0.000 0.689 71 G CA -0.300 44.834 45.100 0.056 0.000 2.087 71 G HN 0.472 nan 8.290 nan 0.000 0.546 72 D N 0.973 121.411 120.400 0.063 0.000 2.324 72 D HA 0.049 4.829 4.640 0.234 0.000 0.235 72 D C 1.668 178.002 176.300 0.056 0.000 1.095 72 D CA 0.079 54.112 54.000 0.055 0.000 0.871 72 D CB 0.475 41.313 40.800 0.063 0.000 0.906 72 D HN 0.493 nan 8.370 nan 0.000 0.522 73 K N -0.150 120.282 120.400 0.054 0.000 9.188 73 K HA -0.293 4.168 4.320 0.234 0.000 0.503 73 K C 0.085 176.772 176.600 0.144 0.000 0.367 73 K CA 1.604 57.921 56.287 0.051 0.000 1.958 73 K CB -1.528 30.987 32.500 0.026 0.000 0.698 73 K HN 0.070 nan 8.250 nan 0.000 1.029 74 S N 0.097 115.877 115.700 0.134 0.000 3.267 74 S HA -0.143 4.467 4.470 0.234 0.000 0.389 74 S C -0.133 174.581 174.600 0.190 0.000 0.863 74 S CA 0.579 58.867 58.200 0.147 0.000 1.354 74 S CB -0.851 62.439 63.200 0.149 0.000 1.008 74 S HN 0.355 nan 8.310 nan 0.000 0.602 75 L N 4.616 125.912 121.223 0.122 0.000 2.858 75 L HA 0.140 4.620 4.340 0.234 0.000 0.243 75 L C 0.681 177.574 176.870 0.038 0.000 1.416 75 L CA 0.487 55.392 54.840 0.109 0.000 1.182 75 L CB -0.808 41.289 42.059 0.064 0.000 1.564 75 L HN 0.512 nan 8.230 nan 0.000 0.436 76 V N 0.918 120.819 119.914 -0.022 0.000 2.153 76 V HA 0.472 4.732 4.120 0.234 0.000 0.250 76 V C 1.241 177.252 176.094 -0.138 0.000 1.334 76 V CA 0.553 62.796 62.300 -0.095 0.000 1.249 76 V CB 0.207 31.951 31.823 -0.132 0.000 1.371 76 V HN 0.827 nan 8.190 nan 0.000 0.498 77 G N 1.142 109.909 108.800 -0.055 0.000 3.743 77 G HA2 -0.055 4.045 3.960 0.234 0.000 0.220 77 G HA3 -0.055 4.045 3.960 0.234 0.000 0.220 77 G C 0.514 175.410 174.900 -0.007 0.000 0.914 77 G CA 0.614 45.692 45.100 -0.037 0.000 0.851 77 G HN 0.589 nan 8.290 nan 0.000 0.573 78 S N -1.621 114.084 115.700 0.008 0.000 1.480 78 S HA -0.282 4.328 4.470 0.234 0.000 0.244 78 S C 0.098 174.696 174.600 -0.004 0.000 0.702 78 S CA 1.758 59.960 58.200 0.003 0.000 1.288 78 S CB -1.016 62.181 63.200 -0.004 0.000 1.411 78 S HN 1.708 nan 8.310 nan 0.000 0.505 79 I N 1.272 121.828 120.570 -0.023 0.000 2.512 79 I HA 0.717 5.027 4.170 0.234 0.000 0.287 79 I C -0.385 175.661 176.117 -0.119 0.000 1.069 79 I CA 0.534 61.802 61.300 -0.052 0.000 1.056 79 I CB 1.984 39.960 38.000 -0.041 0.000 1.229 79 I HN 0.394 nan 8.210 nan 0.000 0.429 80 T N 4.283 118.736 114.554 -0.169 0.000 2.754 80 T HA 0.447 4.937 4.350 0.234 0.000 0.296 80 T C -0.329 174.197 174.700 -0.291 0.000 1.205 80 T CA -0.517 61.359 62.100 -0.374 0.000 1.009 80 T CB 1.255 69.887 68.868 -0.393 0.000 1.368 80 T HN 0.531 nan 8.240 nan 0.000 0.509 81 N N 1.290 119.794 118.700 -0.328 0.000 2.320 81 N HA 0.270 5.150 4.740 0.234 0.000 0.237 81 N C -0.244 175.219 175.510 -0.077 0.000 1.129 81 N CA 0.020 53.013 53.050 -0.094 0.000 0.854 81 N CB 0.925 39.447 38.487 0.058 0.000 1.083 81 N HN 0.562 nan 8.380 nan 0.000 0.504 82 T N -0.967 113.453 114.554 -0.224 0.000 2.654 82 T HA 0.311 4.801 4.350 0.234 0.000 0.289 82 T C -1.766 172.680 174.700 -0.422 0.000 1.062 82 T CA -0.681 61.248 62.100 -0.285 0.000 1.041 82 T CB 1.459 70.177 68.868 -0.250 0.000 1.417 82 T HN 0.007 nan 8.240 nan 0.000 0.510 83 N N 0.963 119.400 118.700 -0.438 0.000 2.352 83 N HA 0.421 5.301 4.740 0.234 0.000 0.291 83 N C -1.699 173.570 175.510 -0.401 0.000 1.040 83 N CA -0.275 52.566 53.050 -0.348 0.000 0.864 83 N CB 0.945 39.349 38.487 -0.138 0.000 1.440 83 N HN 0.364 nan 8.380 nan 0.000 0.483 84 F N 0.890 120.854 119.950 0.023 0.000 2.399 84 F HA 0.736 5.385 4.527 0.204 0.000 0.328 84 F C 1.336 177.154 175.800 0.030 0.000 1.084 84 F CA -0.323 57.694 58.000 0.028 0.000 1.053 84 F CB 1.864 40.876 39.000 0.020 0.000 1.209 84 F HN 0.455 nan 8.300 nan 0.000 0.502 85 G N 1.231 110.168 108.800 0.227 0.000 2.684 85 G HA2 0.601 4.702 3.960 0.234 0.000 0.290 85 G HA3 0.601 4.702 3.960 0.234 0.000 0.290 85 G C -1.921 173.051 174.900 0.121 0.000 1.425 85 G CA -0.805 44.381 45.100 0.144 0.000 0.822 85 G HN 0.339 nan 8.290 nan 0.000 0.482 86 I N 0.528 121.170 120.570 0.120 0.000 2.353 86 I HA 0.274 4.584 4.170 0.234 0.000 0.293 86 I C 0.433 176.591 176.117 0.069 0.000 0.992 86 I CA -0.757 60.598 61.300 0.090 0.000 1.268 86 I CB 0.987 39.078 38.000 0.151 0.000 1.387 86 I HN 0.296 nan 8.210 nan 0.000 0.478 87 c N 6.815 125.375 118.600 -0.065 0.000 2.648 87 c HA 0.221 4.931 4.570 0.234 0.000 0.415 87 c C 0.527 174.433 174.090 -0.308 0.000 1.366 87 c CA 0.156 56.424 56.329 -0.102 0.000 1.756 87 c CB -1.297 41.154 42.510 -0.099 0.000 2.549 87 c HN 0.633 nan 8.230 nan 0.000 0.597 88 H N 1.338 120.417 119.070 0.015 0.000 2.980 88 H HA 0.214 4.912 4.556 0.237 0.000 0.367 88 H C -0.665 174.668 175.328 0.009 0.000 1.206 88 H CA -0.558 55.496 56.048 0.011 0.000 1.126 88 H CB 1.426 31.195 29.762 0.011 0.000 1.838 88 H HN 0.568 nan 8.280 nan 0.000 0.552 89 N N 1.292 120.072 118.700 0.133 0.000 3.188 89 N HA 0.205 5.085 4.740 0.234 0.000 0.279 89 N C 0.002 175.549 175.510 0.062 0.000 1.213 89 N CA -0.034 53.059 53.050 0.070 0.000 1.138 89 N CB 0.244 38.761 38.487 0.051 0.000 1.417 89 N HN 0.252 nan 8.380 nan 0.000 0.526 90 V N 1.455 121.404 119.914 0.059 0.000 3.368 90 V HA 0.395 4.655 4.120 0.234 0.000 0.255 90 V C 0.644 176.753 176.094 0.024 0.000 1.466 90 V CA 0.658 62.980 62.300 0.036 0.000 1.095 90 V CB -0.176 31.667 31.823 0.034 0.000 0.899 90 V HN 0.607 nan 8.190 nan 0.000 0.440 91 G N 2.993 111.809 108.800 0.026 0.000 2.473 91 G HA2 -0.275 3.825 3.960 0.234 0.000 0.289 91 G HA3 -0.275 3.825 3.960 0.234 0.000 0.289 91 G C 0.682 175.587 174.900 0.007 0.000 1.084 91 G CA 1.232 46.340 45.100 0.013 0.000 1.215 91 G HN 1.421 nan 8.290 nan 0.000 0.527 92 R N -2.073 118.433 120.500 0.010 0.000 3.228 92 R HA -0.283 4.197 4.340 0.234 0.000 0.235 92 R C 0.746 177.048 176.300 0.003 0.000 0.818 92 R CA 2.577 58.679 56.100 0.004 0.000 1.814 92 R CB -1.968 28.326 30.300 -0.010 0.000 1.485 92 R HN 1.560 nan 8.270 nan 0.000 0.588 93 S N 0.000 115.700 115.700 0.001 0.000 2.498 93 S HA 0.000 4.610 4.470 0.234 0.000 0.327 93 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 93 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517