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 2hpf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 1 P CB 0.000 31.622 31.700 -0.131 0.000 0.726 2 Q N -0.373 119.373 119.800 -0.090 0.000 2.433 2 Q HA 0.714 5.057 4.340 0.005 0.000 0.279 2 Q C -1.815 174.112 176.000 -0.122 0.000 1.105 2 Q CA -0.578 55.222 55.803 -0.004 0.000 0.815 2 Q CB 1.660 30.403 28.738 0.008 0.000 1.403 2 Q HN 0.142 nan 8.270 nan 0.000 0.435 3 F N 0.629 120.602 119.950 0.037 0.000 2.579 3 F HA 0.327 4.857 4.527 0.004 0.000 0.325 3 F C -0.307 175.521 175.800 0.046 0.000 1.162 3 F CA -0.520 57.505 58.000 0.043 0.000 0.946 3 F CB 2.417 41.435 39.000 0.030 0.000 1.211 3 F HN 0.349 nan 8.300 nan 0.000 0.447 4 S N 3.834 119.672 115.700 0.230 0.000 2.548 4 S HA 0.317 4.790 4.470 0.005 0.000 0.277 4 S C 0.623 175.304 174.600 0.134 0.000 1.315 4 S CA -0.533 57.797 58.200 0.217 0.000 1.050 4 S CB 0.572 64.040 63.200 0.448 0.000 0.918 4 S HN 0.543 nan 8.310 nan 0.000 0.497 5 L N 3.140 124.292 121.223 -0.118 0.000 2.939 5 L HA 0.151 4.493 4.340 0.005 0.000 0.239 5 L C 0.360 177.059 176.870 -0.286 0.000 1.325 5 L CA -0.007 54.729 54.840 -0.174 0.000 1.170 5 L CB -0.475 41.477 42.059 -0.178 0.000 1.538 5 L HN 0.792 nan 8.230 nan 0.000 0.452 6 W N -0.678 120.649 121.300 0.046 0.000 2.783 6 W HA 0.090 4.753 4.660 0.005 0.000 0.287 6 W C 1.275 177.812 176.519 0.030 0.000 1.085 6 W CA -0.247 57.117 57.345 0.032 0.000 1.646 6 W CB 0.410 29.887 29.460 0.028 0.000 1.135 6 W HN -0.176 nan 8.180 nan 0.000 0.548 7 K N 2.173 122.764 120.400 0.319 0.000 2.185 7 K HA 0.203 4.526 4.320 0.005 0.000 0.271 7 K C 0.151 176.835 176.600 0.139 0.000 1.013 7 K CA -0.315 56.082 56.287 0.183 0.000 0.943 7 K CB 0.652 33.249 32.500 0.161 0.000 0.998 7 K HN 0.006 nan 8.250 nan 0.000 0.468 8 R N 2.434 122.987 120.500 0.088 0.000 2.623 8 R HA 0.032 4.375 4.340 0.005 0.000 0.271 8 R C -1.804 174.536 176.300 0.067 0.000 1.043 8 R CA -1.097 55.032 56.100 0.047 0.000 1.083 8 R CB -0.222 30.089 30.300 0.018 0.000 0.974 8 R HN 0.308 nan 8.270 nan 0.000 0.436 9 P HA 0.032 nan 4.420 nan 0.000 0.214 9 P C -0.107 177.116 177.300 -0.130 0.000 1.826 9 P CA -0.097 62.965 63.100 -0.064 0.000 0.977 9 P CB 0.244 31.765 31.700 -0.298 0.000 1.930 10 V N 1.865 121.776 119.914 -0.005 0.000 2.732 10 V HA 0.487 4.610 4.120 0.005 0.000 0.297 10 V C -0.539 175.585 176.094 0.049 0.000 1.060 10 V CA -0.335 61.952 62.300 -0.022 0.000 1.038 10 V CB 1.740 33.548 31.823 -0.025 0.000 1.003 10 V HN 0.106 nan 8.190 nan 0.000 0.481 11 V N 5.137 125.045 119.914 -0.010 0.000 2.932 11 V HA 0.636 4.758 4.120 0.005 0.000 0.307 11 V C 0.002 176.065 176.094 -0.052 0.000 1.147 11 V CA 0.166 62.484 62.300 0.030 0.000 0.951 11 V CB 2.819 34.671 31.823 0.048 0.000 1.031 11 V HN 1.302 nan 8.190 nan 0.000 0.426 12 T N 3.827 118.359 114.554 -0.037 0.000 2.832 12 T HA 0.857 5.210 4.350 0.005 0.000 0.296 12 T C -0.077 174.556 174.700 -0.111 0.000 0.968 12 T CA 0.274 62.313 62.100 -0.101 0.000 1.107 12 T CB 1.437 70.247 68.868 -0.098 0.000 0.916 12 T HN 1.447 nan 8.240 nan 0.000 0.517 13 A N 2.310 125.021 122.820 -0.180 0.000 2.483 13 A HA 0.774 5.097 4.320 0.005 0.000 0.286 13 A C -1.735 175.653 177.584 -0.326 0.000 1.207 13 A CA -1.070 50.890 52.037 -0.128 0.000 0.764 13 A CB 1.188 20.198 19.000 0.017 0.000 1.341 13 A HN 0.818 nan 8.150 nan 0.000 0.428 14 Y N 0.268 120.610 120.300 0.070 0.000 2.402 14 Y HA 0.420 4.973 4.550 0.005 0.000 0.325 14 Y C -0.279 175.664 175.900 0.072 0.000 1.009 14 Y CA -0.537 57.593 58.100 0.051 0.000 1.278 14 Y CB 1.409 39.894 38.460 0.042 0.000 1.105 14 Y HN 0.456 nan 8.280 nan 0.000 0.476 15 I N 3.290 123.976 120.570 0.194 0.000 2.206 15 I HA 0.209 4.382 4.170 0.005 0.000 0.292 15 I C -0.172 176.008 176.117 0.106 0.000 1.156 15 I CA -0.126 61.260 61.300 0.144 0.000 1.356 15 I CB -0.255 37.810 38.000 0.108 0.000 1.494 15 I HN 0.620 nan 8.210 nan 0.000 0.601 16 E N 3.515 123.783 120.200 0.113 0.000 2.267 16 E HA -0.196 4.157 4.350 0.005 0.000 0.229 16 E C 1.025 177.663 176.600 0.064 0.000 1.193 16 E CA 0.378 56.815 56.400 0.062 0.000 0.695 16 E CB -1.464 28.249 29.700 0.022 0.000 1.219 16 E HN 1.125 nan 8.360 nan 0.000 0.391 17 G N 0.361 109.213 108.800 0.086 0.000 2.184 17 G HA2 -0.377 3.586 3.960 0.005 0.000 0.264 17 G HA3 -0.377 3.586 3.960 0.005 0.000 0.264 17 G C 0.113 175.169 174.900 0.259 0.000 0.975 17 G CA 0.769 45.882 45.100 0.022 0.000 0.642 17 G HN 0.358 nan 8.290 nan 0.000 0.536 18 Q N 1.082 121.072 119.800 0.316 0.000 2.325 18 Q HA 0.461 4.804 4.340 0.005 0.000 0.262 18 Q C -2.556 173.514 176.000 0.118 0.000 0.968 18 Q CA -1.983 53.941 55.803 0.201 0.000 0.877 18 Q CB 2.597 31.384 28.738 0.081 0.000 1.253 18 Q HN 0.259 nan 8.270 nan 0.000 0.448 19 P HA 0.195 nan 4.420 nan 0.000 0.287 19 P C -0.961 176.226 177.300 -0.189 0.000 1.294 19 P CA -0.212 62.698 63.100 -0.315 0.000 0.776 19 P CB 1.092 32.625 31.700 -0.278 0.000 0.889 20 V N 3.059 122.838 119.914 -0.226 0.000 2.808 20 V HA 0.320 4.442 4.120 0.005 0.000 0.308 20 V C -0.090 175.884 176.094 -0.200 0.000 1.099 20 V CA -0.722 61.477 62.300 -0.169 0.000 0.920 20 V CB 2.290 34.033 31.823 -0.132 0.000 1.014 20 V HN 0.497 nan 8.190 nan 0.000 0.425 21 E N 2.910 123.007 120.200 -0.172 0.000 2.146 21 E HA 0.667 5.020 4.350 0.005 0.000 0.282 21 E C -0.884 175.597 176.600 -0.199 0.000 0.989 21 E CA -0.448 55.857 56.400 -0.159 0.000 0.799 21 E CB 1.633 31.267 29.700 -0.110 0.000 1.088 21 E HN 0.667 nan 8.360 nan 0.000 0.397 22 V N 2.079 121.848 119.914 -0.242 0.000 2.914 22 V HA 0.582 4.705 4.120 0.005 0.000 0.314 22 V C -0.919 175.021 176.094 -0.257 0.000 1.084 22 V CA -1.258 60.829 62.300 -0.354 0.000 0.963 22 V CB 1.537 32.907 31.823 -0.755 0.000 1.025 22 V HN 0.590 nan 8.190 nan 0.000 0.432 23 L N 3.070 124.149 121.223 -0.239 0.000 2.307 23 L HA 0.617 4.960 4.340 0.005 0.000 0.282 23 L C -0.512 176.275 176.870 -0.139 0.000 1.051 23 L CA -0.512 54.233 54.840 -0.159 0.000 0.804 23 L CB 1.207 43.200 42.059 -0.110 0.000 1.197 23 L HN 0.658 nan 8.230 nan 0.000 0.431 24 L N 5.095 126.230 121.223 -0.146 0.000 2.375 24 L HA 0.305 4.648 4.340 0.005 0.000 0.276 24 L C -0.263 176.553 176.870 -0.089 0.000 1.162 24 L CA 0.124 54.895 54.840 -0.115 0.000 0.991 24 L CB -0.518 41.378 42.059 -0.272 0.000 1.315 24 L HN 0.508 nan 8.230 nan 0.000 0.431 25 D N 0.950 121.331 120.400 -0.032 0.000 2.359 25 D HA 0.140 4.783 4.640 0.005 0.000 0.230 25 D C 1.175 177.468 176.300 -0.012 0.000 1.118 25 D CA -0.076 53.908 54.000 -0.026 0.000 0.844 25 D CB 1.278 42.072 40.800 -0.010 0.000 1.059 25 D HN 0.538 nan 8.370 nan 0.000 0.493 26 T N -0.114 114.425 114.554 -0.026 0.000 3.129 26 T HA 0.172 4.525 4.350 0.005 0.000 0.251 26 T C 1.444 176.137 174.700 -0.013 0.000 1.117 26 T CA 0.131 62.219 62.100 -0.019 0.000 1.034 26 T CB 0.313 69.164 68.868 -0.028 0.000 0.968 26 T HN 0.293 nan 8.240 nan 0.000 0.526 27 G N 0.459 109.251 108.800 -0.013 0.000 3.233 27 G HA2 0.543 4.506 3.960 0.005 0.000 0.234 27 G HA3 0.543 4.506 3.960 0.005 0.000 0.234 27 G C 0.389 175.289 174.900 0.000 0.000 1.137 27 G CA -0.056 45.039 45.100 -0.009 0.000 0.763 27 G HN 0.723 nan 8.290 nan 0.000 0.549 28 A N 0.662 123.486 122.820 0.006 0.000 2.256 28 A HA 0.496 4.819 4.320 0.005 0.000 0.317 28 A C 0.879 178.476 177.584 0.022 0.000 1.318 28 A CA -0.445 51.604 52.037 0.019 0.000 0.894 28 A CB 0.626 19.643 19.000 0.029 0.000 1.165 28 A HN 0.057 nan 8.150 nan 0.000 0.525 29 D N 1.901 122.315 120.400 0.023 0.000 2.154 29 D HA -0.182 4.461 4.640 0.005 0.000 0.190 29 D C 0.381 176.698 176.300 0.028 0.000 1.003 29 D CA 2.463 56.477 54.000 0.024 0.000 0.849 29 D CB 0.080 40.896 40.800 0.027 0.000 0.942 29 D HN 0.828 nan 8.370 nan 0.000 0.446 30 D N -1.325 119.100 120.400 0.042 0.000 2.624 30 D HA 0.519 5.162 4.640 0.005 0.000 0.257 30 D C -0.679 175.673 176.300 0.086 0.000 1.167 30 D CA -0.703 53.329 54.000 0.054 0.000 1.086 30 D CB 0.823 41.660 40.800 0.061 0.000 1.210 30 D HN -0.243 nan 8.370 nan 0.000 0.631 31 S N -0.828 114.942 115.700 0.116 0.000 2.547 31 S HA 0.662 5.135 4.470 0.005 0.000 0.281 31 S C -0.904 173.798 174.600 0.170 0.000 1.118 31 S CA -0.582 57.746 58.200 0.214 0.000 0.947 31 S CB 0.787 64.168 63.200 0.302 0.000 1.053 31 S HN 0.333 nan 8.310 nan 0.000 0.482 32 I N 1.335 121.992 120.570 0.145 0.000 3.145 32 I HA 0.780 4.953 4.170 0.005 0.000 0.313 32 I C -1.199 174.950 176.117 0.053 0.000 1.122 32 I CA -1.032 60.324 61.300 0.093 0.000 0.987 32 I CB 2.342 40.377 38.000 0.059 0.000 1.236 32 I HN 0.381 nan 8.210 nan 0.000 0.453 33 V N 2.511 122.449 119.914 0.039 0.000 2.972 33 V HA 0.386 4.509 4.120 0.005 0.000 0.256 33 V C -0.620 175.483 176.094 0.014 0.000 1.564 33 V CA -0.727 61.580 62.300 0.011 0.000 0.895 33 V CB 1.301 33.144 31.823 0.034 0.000 1.143 33 V HN 0.859 nan 8.190 nan 0.000 0.480 34 A N 2.578 125.395 122.820 -0.005 0.000 2.304 34 A HA 0.862 5.185 4.320 0.005 0.000 0.301 34 A C 1.198 178.772 177.584 -0.018 0.000 1.132 34 A CA 0.328 52.361 52.037 -0.006 0.000 0.819 34 A CB 1.156 20.150 19.000 -0.009 0.000 1.094 34 A HN 2.519 nan 8.150 nan 0.000 0.492 35 G N 0.110 108.900 108.800 -0.016 0.000 2.140 35 G HA2 -0.080 3.883 3.960 0.005 0.000 0.211 35 G HA3 -0.080 3.883 3.960 0.005 0.000 0.211 35 G C -0.142 174.742 174.900 -0.025 0.000 1.013 35 G CA 0.299 45.387 45.100 -0.021 0.000 0.705 35 G HN 1.946 nan 8.290 nan 0.000 0.508 36 I N -3.601 116.951 120.570 -0.030 0.000 2.865 36 I HA 0.913 5.086 4.170 0.005 0.000 0.302 36 I C -0.818 175.258 176.117 -0.069 0.000 1.140 36 I CA -1.689 59.583 61.300 -0.047 0.000 1.021 36 I CB 2.379 40.344 38.000 -0.058 0.000 1.233 36 I HN -0.059 nan 8.210 nan 0.000 0.427 37 E N 3.759 123.909 120.200 -0.083 0.000 2.346 37 E HA 0.427 4.780 4.350 0.005 0.000 0.239 37 E C -0.290 176.212 176.600 -0.164 0.000 0.943 37 E CA -0.404 55.944 56.400 -0.086 0.000 0.751 37 E CB 0.963 30.646 29.700 -0.028 0.000 1.241 37 E HN 0.812 nan 8.360 nan 0.000 0.423 38 L N 2.085 123.069 121.223 -0.398 0.000 2.156 38 L HA 0.303 4.646 4.340 0.005 0.000 0.208 38 L C 1.255 178.003 176.870 -0.204 0.000 1.095 38 L CA 0.940 55.429 54.840 -0.584 0.000 0.770 38 L CB -0.211 40.975 42.059 -1.456 0.000 0.914 38 L HN 0.674 nan 8.230 nan 0.000 0.439 39 G N -0.787 108.042 108.800 0.048 0.000 2.339 39 G HA2 -0.133 3.830 3.960 0.005 0.000 0.275 39 G HA3 -0.133 3.830 3.960 0.005 0.000 0.275 39 G C -0.890 174.286 174.900 0.459 0.000 1.323 39 G CA -0.119 45.135 45.100 0.256 0.000 0.927 39 G HN -0.052 nan 8.290 nan 0.000 0.486 40 N N 0.556 119.479 118.700 0.372 0.000 2.240 40 N HA 0.106 4.849 4.740 0.005 0.000 0.240 40 N C 0.239 175.843 175.510 0.156 0.000 1.277 40 N CA 0.306 53.579 53.050 0.373 0.000 0.873 40 N CB 0.047 38.668 38.487 0.224 0.000 1.222 40 N HN 0.514 nan 8.380 nan 0.000 0.507 41 N N 0.332 119.124 118.700 0.154 0.000 2.635 41 N HA 0.065 4.808 4.740 0.005 0.000 0.307 41 N C -0.404 175.006 175.510 -0.166 0.000 1.433 41 N CA -0.485 52.545 53.050 -0.033 0.000 0.973 41 N CB -0.764 37.777 38.487 0.091 0.000 1.304 41 N HN 0.242 nan 8.380 nan 0.000 0.507 42 Y N -1.504 118.597 120.300 -0.331 0.000 2.496 42 Y HA 0.793 5.346 4.550 0.005 0.000 0.325 42 Y C 0.116 175.837 175.900 -0.298 0.000 1.271 42 Y CA -1.626 56.098 58.100 -0.626 0.000 1.368 42 Y CB 0.720 38.637 38.460 -0.906 0.000 1.415 42 Y HN -0.031 nan 8.280 nan 0.000 0.527 43 S N 1.213 116.813 115.700 -0.166 0.000 2.619 43 S HA 0.502 4.975 4.470 0.005 0.000 0.280 43 S C -3.177 171.455 174.600 0.053 0.000 1.150 43 S CA -1.654 56.487 58.200 -0.097 0.000 0.978 43 S CB 1.011 64.155 63.200 -0.093 0.000 1.041 43 S HN 0.455 nan 8.310 nan 0.000 0.485 44 P HA 0.271 nan 4.420 nan 0.000 0.262 44 P C -0.915 176.406 177.300 0.035 0.000 1.199 44 P CA 0.044 63.195 63.100 0.086 0.000 0.763 44 P CB 0.330 32.071 31.700 0.067 0.000 0.790 45 K N 3.201 123.622 120.400 0.035 0.000 2.443 45 K HA 0.614 4.936 4.320 0.005 0.000 0.251 45 K C -0.339 176.280 176.600 0.032 0.000 0.972 45 K CA -0.795 55.508 56.287 0.025 0.000 0.833 45 K CB 2.264 34.782 32.500 0.030 0.000 1.317 45 K HN 0.287 nan 8.250 nan 0.000 0.441 46 I N 0.985 121.571 120.570 0.026 0.000 2.498 46 I HA 0.400 4.572 4.170 0.005 0.000 0.290 46 I C -0.541 175.619 176.117 0.071 0.000 1.032 46 I CA -1.186 60.140 61.300 0.044 0.000 1.073 46 I CB 2.200 40.192 38.000 -0.014 0.000 1.251 46 I HN 0.278 nan 8.210 nan 0.000 0.426 47 V N 2.140 122.134 119.914 0.132 0.000 2.709 47 V HA 0.946 5.068 4.120 0.005 0.000 0.308 47 V C -0.054 176.213 176.094 0.288 0.000 1.062 47 V CA -0.392 62.002 62.300 0.157 0.000 0.901 47 V CB 1.359 33.243 31.823 0.101 0.000 1.003 47 V HN 0.779 nan 8.190 nan 0.000 0.425 48 G N 2.082 111.102 108.800 0.366 0.000 2.425 48 G HA2 0.741 4.704 3.960 0.005 0.000 0.302 48 G HA3 0.741 4.704 3.960 0.005 0.000 0.302 48 G C 0.013 174.894 174.900 -0.032 0.000 1.159 48 G CA -0.076 45.148 45.100 0.206 0.000 0.865 48 G HN 1.444 nan 8.290 nan 0.000 0.515 49 G N -0.684 108.003 108.800 -0.188 0.000 3.251 49 G HA2 0.432 4.395 3.960 0.005 0.000 0.248 49 G HA3 0.432 4.395 3.960 0.005 0.000 0.248 49 G C 0.675 175.478 174.900 -0.161 0.000 1.320 49 G CA -0.448 44.579 45.100 -0.123 0.000 0.982 49 G HN 0.697 nan 8.290 nan 0.000 0.575 50 I N -0.455 120.049 120.570 -0.110 0.000 3.226 50 I HA 0.207 4.380 4.170 0.005 0.000 0.277 50 I C 1.628 177.682 176.117 -0.105 0.000 1.243 50 I CA 1.136 62.380 61.300 -0.094 0.000 1.459 50 I CB 0.249 38.212 38.000 -0.061 0.000 1.093 50 I HN 0.490 nan 8.210 nan 0.000 0.453 51 G N 0.297 109.025 108.800 -0.119 0.000 3.377 51 G HA2 0.535 4.498 3.960 0.005 0.000 0.257 51 G HA3 0.535 4.498 3.960 0.005 0.000 0.257 51 G C 0.424 175.225 174.900 -0.165 0.000 1.038 51 G CA 0.395 45.427 45.100 -0.113 0.000 0.809 51 G HN 0.627 nan 8.290 nan 0.000 0.526 52 G N -0.427 108.208 108.800 -0.276 0.000 2.278 52 G HA2 0.230 4.193 3.960 0.005 0.000 0.265 52 G HA3 0.230 4.193 3.960 0.005 0.000 0.265 52 G C -1.396 173.125 174.900 -0.632 0.000 1.329 52 G CA -1.076 43.729 45.100 -0.492 0.000 1.017 52 G HN 0.184 nan 8.290 nan 0.000 0.472 53 F N 1.169 121.120 119.950 0.002 0.000 2.422 53 F HA 0.813 5.342 4.527 0.004 0.000 0.333 53 F C 1.097 176.900 175.800 0.004 0.000 1.095 53 F CA -0.507 57.495 58.000 0.003 0.000 1.038 53 F CB 1.682 40.684 39.000 0.003 0.000 1.156 53 F HN 0.662 nan 8.300 nan 0.000 0.483 54 I N -0.279 120.417 120.570 0.210 0.000 3.294 54 I HA 0.617 4.790 4.170 0.005 0.000 0.311 54 I C -1.248 174.934 176.117 0.108 0.000 1.111 54 I CA -1.015 60.358 61.300 0.121 0.000 0.976 54 I CB 2.471 40.511 38.000 0.066 0.000 1.260 54 I HN 0.342 nan 8.210 nan 0.000 0.474 55 N N 1.901 120.643 118.700 0.070 0.000 2.372 55 N HA 0.466 5.209 4.740 0.005 0.000 0.291 55 N C -0.839 174.698 175.510 0.046 0.000 1.024 55 N CA -0.211 52.870 53.050 0.052 0.000 0.873 55 N CB 2.174 40.682 38.487 0.036 0.000 1.206 55 N HN 0.826 nan 8.380 nan 0.000 0.486 56 T N -1.105 113.478 114.554 0.049 0.000 2.883 56 T HA 0.702 5.055 4.350 0.005 0.000 0.284 56 T C -0.193 174.534 174.700 0.045 0.000 1.041 56 T CA -0.775 61.357 62.100 0.054 0.000 1.007 56 T CB 1.168 70.079 68.868 0.070 0.000 1.220 56 T HN 0.188 nan 8.240 nan 0.000 0.552 57 L N 0.589 121.847 121.223 0.058 0.000 2.362 57 L HA 0.544 4.887 4.340 0.005 0.000 0.275 57 L C -0.197 176.690 176.870 0.028 0.000 0.998 57 L CA -0.721 54.126 54.840 0.011 0.000 0.820 57 L CB 2.068 44.084 42.059 -0.071 0.000 1.270 57 L HN 0.818 nan 8.230 nan 0.000 0.415 58 E N 3.069 123.232 120.200 -0.061 0.000 2.121 58 E HA 0.282 4.635 4.350 0.005 0.000 0.255 58 E C -1.699 174.870 176.600 -0.053 0.000 0.906 58 E CA -0.613 55.790 56.400 0.004 0.000 0.745 58 E CB 0.677 30.387 29.700 0.016 0.000 1.155 58 E HN 0.372 nan 8.360 nan 0.000 0.424 59 Y N 3.273 123.626 120.300 0.088 0.000 2.353 59 Y HA 0.280 4.829 4.550 -0.001 0.000 0.340 59 Y C 0.447 176.374 175.900 0.046 0.000 0.972 59 Y CA -0.802 57.343 58.100 0.076 0.000 1.157 59 Y CB 0.930 39.441 38.460 0.084 0.000 1.157 59 Y HN 0.158 nan 8.280 nan 0.000 0.495 60 K N 2.328 122.824 120.400 0.159 0.000 2.185 60 K HA 0.076 4.399 4.320 0.005 0.000 0.271 60 K C 0.274 176.926 176.600 0.087 0.000 1.013 60 K CA -0.678 55.665 56.287 0.092 0.000 0.943 60 K CB 0.490 33.018 32.500 0.046 0.000 0.998 60 K HN 0.717 nan 8.250 nan 0.000 0.468 61 N N 1.141 119.873 118.700 0.054 0.000 2.642 61 N HA -0.174 4.569 4.740 0.005 0.000 0.269 61 N C -1.465 174.071 175.510 0.042 0.000 1.073 61 N CA 0.265 53.336 53.050 0.035 0.000 0.748 61 N CB -0.715 37.788 38.487 0.027 0.000 0.894 61 N HN 0.301 nan 8.380 nan 0.000 0.548 62 V N 2.440 122.378 119.914 0.041 0.000 2.364 62 V HA 0.151 4.274 4.120 0.005 0.000 0.272 62 V C 1.011 177.117 176.094 0.020 0.000 1.036 62 V CA -0.746 61.574 62.300 0.033 0.000 0.880 62 V CB 1.349 33.194 31.823 0.036 0.000 0.991 62 V HN 0.442 nan 8.190 nan 0.000 0.460 63 E N 5.403 125.615 120.200 0.021 0.000 2.652 63 E HA 0.073 4.426 4.350 0.005 0.000 0.255 63 E C -0.990 175.638 176.600 0.046 0.000 0.952 63 E CA 0.449 56.863 56.400 0.023 0.000 0.947 63 E CB 0.305 30.017 29.700 0.022 0.000 0.912 63 E HN 0.588 nan 8.360 nan 0.000 0.489 64 I N 3.997 124.596 120.570 0.048 0.000 2.692 64 I HA 0.232 4.405 4.170 0.005 0.000 0.293 64 I C -1.113 175.065 176.117 0.103 0.000 1.200 64 I CA -0.607 60.747 61.300 0.091 0.000 1.036 64 I CB 2.249 40.268 38.000 0.031 0.000 1.258 64 I HN 0.496 nan 8.210 nan 0.000 0.421 65 E N 5.652 125.959 120.200 0.177 0.000 2.343 65 E HA 0.571 4.924 4.350 0.005 0.000 0.260 65 E C -1.432 175.295 176.600 0.212 0.000 0.908 65 E CA -0.546 55.958 56.400 0.173 0.000 0.814 65 E CB 3.218 33.030 29.700 0.186 0.000 1.302 65 E HN 0.258 nan 8.360 nan 0.000 0.408 66 V N 4.700 124.716 119.914 0.170 0.000 2.851 66 V HA 0.298 4.420 4.120 0.005 0.000 0.307 66 V C -0.227 175.951 176.094 0.141 0.000 1.129 66 V CA -0.555 61.850 62.300 0.175 0.000 0.932 66 V CB 1.308 33.289 31.823 0.263 0.000 1.024 66 V HN 0.875 nan 8.190 nan 0.000 0.426 67 L N 4.812 126.116 121.223 0.135 0.000 4.696 67 L HA -0.154 4.189 4.340 0.005 0.000 0.425 67 L C 0.914 177.841 176.870 0.094 0.000 1.115 67 L CA 1.141 56.055 54.840 0.124 0.000 0.996 67 L CB -1.456 40.694 42.059 0.152 0.000 2.077 67 L HN 1.090 nan 8.230 nan 0.000 0.792 68 N N -1.404 117.350 118.700 0.090 0.000 3.101 68 N HA -0.128 4.615 4.740 0.005 0.000 0.240 68 N C -0.574 174.970 175.510 0.058 0.000 1.046 68 N CA 1.333 54.425 53.050 0.070 0.000 0.894 68 N CB -0.162 38.361 38.487 0.060 0.000 1.107 68 N HN 0.440 nan 8.380 nan 0.000 0.542 69 K N 0.719 121.157 120.400 0.063 0.000 2.444 69 K HA 0.539 4.862 4.320 0.005 0.000 0.252 69 K C -0.183 176.445 176.600 0.047 0.000 0.993 69 K CA -0.485 55.829 56.287 0.046 0.000 0.847 69 K CB 1.359 33.882 32.500 0.038 0.000 1.340 69 K HN 0.173 nan 8.250 nan 0.000 0.446 70 K N 0.599 121.016 120.400 0.029 0.000 2.324 70 K HA 0.605 4.928 4.320 0.005 0.000 0.253 70 K C -1.014 175.588 176.600 0.005 0.000 0.932 70 K CA -1.003 55.298 56.287 0.023 0.000 0.799 70 K CB 2.503 35.015 32.500 0.019 0.000 1.154 70 K HN 0.312 nan 8.250 nan 0.000 0.425 71 V N 2.776 122.687 119.914 -0.006 0.000 2.841 71 V HA 0.560 4.683 4.120 0.005 0.000 0.310 71 V C -1.745 174.331 176.094 -0.031 0.000 1.090 71 V CA -0.698 61.581 62.300 -0.034 0.000 0.930 71 V CB 1.839 33.615 31.823 -0.078 0.000 1.014 71 V HN 0.763 nan 8.190 nan 0.000 0.425 72 R N 4.712 125.193 120.500 -0.031 0.000 2.502 72 R HA 0.903 5.245 4.340 0.005 0.000 0.300 72 R C -0.622 175.661 176.300 -0.028 0.000 0.984 72 R CA -0.012 56.076 56.100 -0.020 0.000 0.882 72 R CB 1.993 32.290 30.300 -0.004 0.000 1.180 72 R HN 1.123 nan 8.270 nan 0.000 0.444 73 A N 1.133 123.936 122.820 -0.029 0.000 2.506 73 A HA 0.645 4.968 4.320 0.005 0.000 0.305 73 A C -1.231 176.347 177.584 -0.009 0.000 1.166 73 A CA -0.737 51.276 52.037 -0.040 0.000 0.638 73 A CB 1.783 20.725 19.000 -0.098 0.000 1.336 73 A HN 0.417 nan 8.150 nan 0.000 0.493 74 T N 2.073 116.623 114.554 -0.006 0.000 2.821 74 T HA 0.529 4.882 4.350 0.005 0.000 0.307 74 T C -0.459 174.280 174.700 0.064 0.000 1.034 74 T CA -0.127 61.997 62.100 0.041 0.000 0.953 74 T CB 0.066 68.956 68.868 0.037 0.000 0.968 74 T HN 0.404 nan 8.240 nan 0.000 0.462 75 I N 3.633 124.270 120.570 0.113 0.000 2.359 75 I HA 0.426 4.599 4.170 0.005 0.000 0.294 75 I C 0.169 176.420 176.117 0.225 0.000 0.987 75 I CA -0.898 60.493 61.300 0.152 0.000 1.225 75 I CB 1.265 39.347 38.000 0.137 0.000 1.366 75 I HN 0.564 nan 8.210 nan 0.000 0.466 76 M N 5.027 124.739 119.600 0.187 0.000 2.318 76 M HA 0.314 4.797 4.480 0.005 0.000 0.347 76 M C -0.063 176.351 176.300 0.190 0.000 1.175 76 M CA -0.285 55.131 55.300 0.193 0.000 1.075 76 M CB 1.648 34.324 32.600 0.125 0.000 1.614 76 M HN 0.698 nan 8.290 nan 0.000 0.456 77 T N 0.827 115.518 114.554 0.228 0.000 2.809 77 T HA 0.855 5.208 4.350 0.005 0.000 0.296 77 T C -0.271 174.493 174.700 0.106 0.000 1.015 77 T CA -0.641 61.558 62.100 0.164 0.000 0.954 77 T CB 0.984 69.975 68.868 0.206 0.000 0.950 77 T HN 0.798 nan 8.240 nan 0.000 0.450 78 G N 1.287 110.128 108.800 0.067 0.000 2.911 78 G HA2 0.490 4.453 3.960 0.005 0.000 0.299 78 G HA3 0.490 4.453 3.960 0.005 0.000 0.299 78 G C -1.475 173.440 174.900 0.025 0.000 1.283 78 G CA -0.715 44.410 45.100 0.042 0.000 0.805 78 G HN 0.570 nan 8.290 nan 0.000 0.548 79 D N 0.878 121.289 120.400 0.018 0.000 2.494 79 D HA 0.382 5.025 4.640 0.005 0.000 0.217 79 D C -0.189 176.115 176.300 0.006 0.000 1.153 79 D CA 0.109 54.113 54.000 0.008 0.000 0.954 79 D CB 0.437 41.240 40.800 0.004 0.000 1.034 79 D HN 0.237 nan 8.370 nan 0.000 0.518 80 T N 3.475 118.030 114.554 0.003 0.000 2.767 80 T HA 0.305 4.658 4.350 0.005 0.000 0.288 80 T C -1.102 173.589 174.700 -0.016 0.000 0.963 80 T CA -1.801 60.296 62.100 -0.005 0.000 1.019 80 T CB 1.469 70.336 68.868 -0.003 0.000 0.923 80 T HN 0.180 nan 8.240 nan 0.000 0.468 81 P HA -0.034 nan 4.420 nan 0.000 0.216 81 P C 0.153 177.434 177.300 -0.032 0.000 1.157 81 P CA 1.300 64.386 63.100 -0.023 0.000 0.880 81 P CB 0.182 31.868 31.700 -0.023 0.000 0.791 82 I N -0.448 120.100 120.570 -0.037 0.000 2.569 82 I HA 0.259 4.431 4.170 0.005 0.000 0.296 82 I C -0.086 175.992 176.117 -0.065 0.000 1.028 82 I CA -1.209 60.059 61.300 -0.054 0.000 1.082 82 I CB 1.737 39.704 38.000 -0.055 0.000 1.264 82 I HN -0.246 nan 8.210 nan 0.000 0.429 83 N N 6.929 125.570 118.700 -0.097 0.000 2.470 83 N HA 0.403 5.146 4.740 0.005 0.000 0.268 83 N C -0.654 174.755 175.510 -0.170 0.000 1.136 83 N CA -0.087 52.888 53.050 -0.125 0.000 0.961 83 N CB 1.363 39.747 38.487 -0.171 0.000 1.067 83 N HN 0.544 nan 8.380 nan 0.000 0.468 84 I N -1.499 119.011 120.570 -0.100 0.000 2.509 84 I HA 0.564 4.737 4.170 0.005 0.000 0.293 84 I C -1.207 174.966 176.117 0.094 0.000 1.020 84 I CA -0.839 60.430 61.300 -0.051 0.000 1.088 84 I CB 1.312 39.311 38.000 -0.002 0.000 1.267 84 I HN -0.014 nan 8.210 nan 0.000 0.430 85 F N 3.687 123.617 119.950 -0.033 0.000 2.436 85 F HA 0.773 5.304 4.527 0.007 0.000 0.340 85 F C 0.875 176.656 175.800 -0.032 0.000 1.113 85 F CA -1.054 56.930 58.000 -0.028 0.000 1.022 85 F CB 1.857 40.836 39.000 -0.036 0.000 1.128 85 F HN 0.707 nan 8.300 nan 0.000 0.466 86 G N 2.816 111.708 108.800 0.154 0.000 2.642 86 G HA2 0.349 4.312 3.960 0.005 0.000 0.291 86 G HA3 0.349 4.312 3.960 0.005 0.000 0.291 86 G C 0.805 175.715 174.900 0.017 0.000 1.345 86 G CA -0.700 44.438 45.100 0.063 0.000 1.043 86 G HN 0.598 nan 8.290 nan 0.000 0.528 87 R N 0.049 120.554 120.500 0.008 0.000 2.159 87 R HA -0.150 4.193 4.340 0.005 0.000 0.237 87 R C 2.408 178.697 176.300 -0.019 0.000 1.131 87 R CA 1.413 57.509 56.100 -0.006 0.000 0.982 87 R CB -0.243 30.056 30.300 -0.002 0.000 0.868 87 R HN 0.672 nan 8.270 nan 0.000 0.453 88 N N 1.960 120.648 118.700 -0.020 0.000 2.061 88 N HA -0.221 4.522 4.740 0.005 0.000 0.193 88 N C 1.506 176.966 175.510 -0.084 0.000 1.030 88 N CA 1.986 55.012 53.050 -0.039 0.000 0.856 88 N CB -0.366 38.104 38.487 -0.028 0.000 1.023 88 N HN 0.335 nan 8.380 nan 0.000 0.424 89 I N -0.765 119.724 120.570 -0.135 0.000 2.703 89 I HA -0.041 4.131 4.170 0.005 0.000 0.259 89 I C 1.779 177.814 176.117 -0.135 0.000 1.151 89 I CA 0.039 61.203 61.300 -0.227 0.000 1.470 89 I CB -0.184 37.475 38.000 -0.569 0.000 1.112 89 I HN -0.029 nan 8.210 nan 0.000 0.437 90 L N 1.341 122.522 121.223 -0.070 0.000 2.051 90 L HA -0.242 4.101 4.340 0.005 0.000 0.214 90 L C 2.850 179.707 176.870 -0.023 0.000 1.076 90 L CA 2.652 57.475 54.840 -0.029 0.000 0.758 90 L CB -1.492 40.559 42.059 -0.014 0.000 0.890 90 L HN 0.435 nan 8.230 nan 0.000 0.433 91 T N -4.032 110.506 114.554 -0.028 0.000 2.951 91 T HA -0.018 4.335 4.350 0.005 0.000 0.268 91 T C 1.931 176.617 174.700 -0.024 0.000 1.073 91 T CA 0.729 62.818 62.100 -0.020 0.000 1.134 91 T CB -0.519 68.339 68.868 -0.016 0.000 0.884 91 T HN 0.256 nan 8.240 nan 0.000 0.479 92 A N 1.861 124.657 122.820 -0.041 0.000 1.902 92 A HA 0.132 4.455 4.320 0.005 0.000 0.217 92 A C 2.403 179.971 177.584 -0.027 0.000 1.181 92 A CA 1.279 53.291 52.037 -0.042 0.000 0.623 92 A CB -0.852 18.106 19.000 -0.069 0.000 0.818 92 A HN 0.536 nan 8.150 nan 0.000 0.443 93 L N -1.764 119.443 121.223 -0.026 0.000 2.072 93 L HA 0.121 4.464 4.340 0.005 0.000 0.205 93 L C 1.659 178.538 176.870 0.016 0.000 1.079 93 L CA 0.874 55.715 54.840 0.002 0.000 0.752 93 L CB -0.549 41.518 42.059 0.014 0.000 0.906 93 L HN 0.635 nan 8.230 nan 0.000 0.436 94 G N 0.213 109.020 108.800 0.011 0.000 2.288 94 G HA2 -0.191 3.772 3.960 0.005 0.000 0.205 94 G HA3 -0.191 3.772 3.960 0.005 0.000 0.205 94 G C -0.048 174.869 174.900 0.028 0.000 1.071 94 G CA -0.415 44.695 45.100 0.016 0.000 0.788 94 G HN 0.057 nan 8.290 nan 0.000 0.491 95 M N 0.698 120.315 119.600 0.029 0.000 2.342 95 M HA 0.632 5.115 4.480 0.005 0.000 0.332 95 M C 0.838 177.153 176.300 0.024 0.000 1.166 95 M CA 0.023 55.346 55.300 0.039 0.000 1.086 95 M CB 1.710 34.330 32.600 0.034 0.000 1.541 95 M HN 0.689 nan 8.290 nan 0.000 0.462 96 S N 1.510 117.228 115.700 0.031 0.000 2.840 96 S HA 0.693 5.166 4.470 0.005 0.000 0.307 96 S C -0.947 173.667 174.600 0.024 0.000 1.180 96 S CA -1.099 57.113 58.200 0.021 0.000 0.846 96 S CB 1.387 64.597 63.200 0.018 0.000 1.233 96 S HN 0.663 nan 8.310 nan 0.000 0.548 97 L N 2.164 123.395 121.223 0.014 0.000 2.283 97 L HA 0.450 4.793 4.340 0.005 0.000 0.281 97 L C -0.708 176.169 176.870 0.013 0.000 1.033 97 L CA -0.554 54.292 54.840 0.011 0.000 0.848 97 L CB 0.664 42.721 42.059 -0.003 0.000 1.226 97 L HN 0.612 nan 8.230 nan 0.000 0.429 98 N N 3.775 122.488 118.700 0.021 0.000 2.422 98 N HA 0.295 5.038 4.740 0.005 0.000 0.264 98 N C -0.275 175.244 175.510 0.014 0.000 1.063 98 N CA -0.341 52.721 53.050 0.019 0.000 0.959 98 N CB 2.567 41.069 38.487 0.026 0.000 1.087 98 N HN 0.358 nan 8.380 nan 0.000 0.483 99 L N 0.000 121.228 121.223 0.009 0.000 2.949 99 L HA 0.000 4.343 4.340 0.005 0.000 0.249 99 L CA 0.000 54.843 54.840 0.005 0.000 0.813 99 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502