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 3d3c_1_L DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMQNQR IRIRLKAFDH RLIDQATAEI VETAKRTGAQ VRGPIPLPTR DATA SEQUENCE SRTHLRLVDI VEPTEKTVDD LMRLDLAAGV DVQISLG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -4 G C 0.000 174.900 174.900 -0.001 0.000 0.946 -4 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 -3 P HA -0.021 nan 4.420 nan 0.000 0.216 -3 P C 2.133 179.433 177.300 -0.001 0.000 1.153 -3 P CA 0.966 64.065 63.100 -0.001 0.000 0.858 -3 P CB 0.016 31.715 31.700 -0.001 0.000 0.789 -2 L N -0.458 120.764 121.223 -0.001 0.000 2.081 -2 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 -2 L C 2.687 179.556 176.870 -0.001 0.000 1.080 -2 L CA 1.813 56.652 54.840 -0.001 0.000 0.754 -2 L CB -1.456 40.602 42.059 -0.001 0.000 0.893 -2 L HN 0.098 nan 8.230 nan 0.000 0.433 -1 G N -1.892 106.908 108.800 -0.001 0.000 2.625 -1 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 -1 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 -1 G C 1.293 176.193 174.900 -0.001 0.000 1.132 -1 G CA 0.816 45.915 45.100 -0.001 0.000 0.782 -1 G HN 0.395 nan 8.290 nan 0.000 0.538 0 S N -0.486 115.213 115.700 -0.001 0.000 2.780 0 S HA 0.338 4.808 4.470 -0.000 0.000 0.248 0 S C 0.339 174.938 174.600 -0.001 0.000 1.036 0 S CA -0.417 57.782 58.200 -0.001 0.000 1.061 0 S CB 0.367 63.567 63.200 -0.001 0.000 1.037 0 S HN 0.228 nan 8.310 nan 0.000 0.584 1 M N 1.993 121.592 119.600 -0.001 0.000 2.077 1 M HA 0.296 4.776 4.480 -0.000 0.000 0.348 1 M C 1.139 177.439 176.300 -0.001 0.000 1.252 1 M CA -0.297 55.003 55.300 -0.001 0.000 1.096 1 M CB 1.315 33.914 32.600 -0.001 0.000 1.568 1 M HN -0.062 nan 8.290 nan 0.000 0.456 2 Q N 2.129 121.929 119.800 -0.001 0.000 2.124 2 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 2 Q C 0.159 176.158 176.000 -0.001 0.000 0.977 2 Q CA 1.573 57.376 55.803 -0.001 0.000 0.850 2 Q CB 0.092 28.829 28.738 -0.001 0.000 0.901 2 Q HN 0.611 nan 8.270 nan 0.000 0.429 3 N N 0.714 119.414 118.700 -0.001 0.000 2.485 3 N HA 0.051 4.791 4.740 -0.000 0.000 0.243 3 N C -1.273 174.236 175.510 -0.001 0.000 0.987 3 N CA -0.143 52.907 53.050 -0.001 0.000 0.940 3 N CB 0.624 39.110 38.487 -0.001 0.000 1.122 3 N HN -0.046 nan 8.380 nan 0.000 0.509 4 Q N 3.098 122.898 119.800 -0.001 0.000 2.815 4 Q HA 0.133 4.473 4.340 -0.000 0.000 0.235 4 Q C -0.490 175.510 176.000 -0.001 0.000 1.354 4 Q CA 0.319 56.122 55.803 -0.001 0.000 0.953 4 Q CB -0.163 28.574 28.738 -0.001 0.000 1.613 4 Q HN 0.415 nan 8.270 nan 0.000 0.572 5 R N 1.892 122.391 120.500 -0.001 0.000 2.548 5 R HA 0.477 4.817 4.340 -0.000 0.000 0.280 5 R C -1.305 174.994 176.300 -0.002 0.000 1.061 5 R CA -0.597 55.502 56.100 -0.001 0.000 0.915 5 R CB 1.257 31.556 30.300 -0.001 0.000 1.210 5 R HN 0.362 nan 8.270 nan 0.000 0.442 6 I N 3.958 124.527 120.570 -0.002 0.000 2.390 6 I HA 0.393 4.563 4.170 -0.000 0.000 0.283 6 I C 0.256 176.372 176.117 -0.002 0.000 1.016 6 I CA -0.660 60.639 61.300 -0.002 0.000 1.151 6 I CB 1.650 39.648 38.000 -0.002 0.000 1.293 6 I HN 0.241 nan 8.210 nan 0.000 0.458 7 R N 7.265 127.763 120.500 -0.003 0.000 2.254 7 R HA 0.691 5.030 4.340 -0.000 0.000 0.318 7 R C -1.247 175.050 176.300 -0.004 0.000 1.031 7 R CA -0.273 55.825 56.100 -0.003 0.000 0.905 7 R CB 0.819 31.117 30.300 -0.003 0.000 1.050 7 R HN 0.595 nan 8.270 nan 0.000 0.456 8 I N 4.280 124.847 120.570 -0.004 0.000 2.466 8 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 8 I C -0.288 175.825 176.117 -0.007 0.000 1.026 8 I CA -0.784 60.512 61.300 -0.006 0.000 1.078 8 I CB 1.970 39.967 38.000 -0.006 0.000 1.249 8 I HN 0.534 nan 8.210 nan 0.000 0.429 9 R N 6.762 127.256 120.500 -0.009 0.000 2.445 9 R HA 0.774 5.114 4.340 -0.000 0.000 0.308 9 R C -1.832 174.458 176.300 -0.017 0.000 0.961 9 R CA -0.561 55.532 56.100 -0.011 0.000 0.862 9 R CB 1.245 31.537 30.300 -0.012 0.000 1.144 9 R HN 0.592 nan 8.270 nan 0.000 0.447 10 L N 3.856 125.069 121.223 -0.017 0.000 2.346 10 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 10 L C -0.395 176.455 176.870 -0.034 0.000 1.006 10 L CA -0.668 54.158 54.840 -0.024 0.000 0.817 10 L CB 2.092 44.142 42.059 -0.016 0.000 1.272 10 L HN 0.509 nan 8.230 nan 0.000 0.421 11 K N 2.195 122.558 120.400 -0.063 0.000 2.371 11 K HA 0.932 5.252 4.320 -0.000 0.000 0.251 11 K C -1.208 175.299 176.600 -0.154 0.000 0.934 11 K CA -0.746 55.478 56.287 -0.106 0.000 0.798 11 K CB 2.704 35.119 32.500 -0.142 0.000 1.204 11 K HN 0.693 nan 8.250 nan 0.000 0.427 12 A N 1.778 124.489 122.820 -0.181 0.000 2.612 12 A HA 0.535 4.855 4.320 -0.000 0.000 0.293 12 A C -0.951 176.517 177.584 -0.194 0.000 1.075 12 A CA -0.713 51.200 52.037 -0.207 0.000 0.680 12 A CB 0.427 19.366 19.000 -0.102 0.000 1.279 12 A HN 0.716 nan 8.150 nan 0.000 0.411 13 F N 0.134 120.117 119.950 0.055 0.000 2.727 13 F HA 0.205 4.732 4.527 0.000 0.000 0.302 13 F C 0.720 176.543 175.800 0.038 0.000 1.097 13 F CA 0.574 58.636 58.000 0.102 0.000 1.330 13 F CB 0.786 39.818 39.000 0.054 0.000 1.084 13 F HN 0.581 nan 8.300 nan 0.000 0.578 14 D N -0.800 119.588 120.400 -0.020 0.000 2.896 14 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 14 D C 0.435 176.439 176.300 -0.493 0.000 1.188 14 D CA -0.308 53.550 54.000 -0.237 0.000 0.879 14 D CB 1.159 41.884 40.800 -0.125 0.000 1.553 14 D HN 0.248 nan 8.370 nan 0.000 0.515 15 H N 3.456 122.149 119.070 -0.629 0.000 2.423 15 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 15 H C 1.476 176.692 175.328 -0.186 0.000 1.075 15 H CA 1.266 57.033 56.048 -0.467 0.000 1.342 15 H CB 0.083 29.695 29.762 -0.249 0.000 1.395 15 H HN 0.247 nan 8.280 nan 0.000 0.530 16 R N 0.393 120.508 120.500 -0.641 0.000 2.073 16 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 16 R C 2.384 178.595 176.300 -0.149 0.000 1.134 16 R CA 1.722 57.623 56.100 -0.332 0.000 0.952 16 R CB -0.381 29.705 30.300 -0.357 0.000 0.850 16 R HN 0.329 nan 8.270 nan 0.000 0.433 17 L N 0.228 121.356 121.223 -0.157 0.000 2.093 17 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 17 L C 2.425 179.256 176.870 -0.065 0.000 1.085 17 L CA 1.002 55.788 54.840 -0.090 0.000 0.755 17 L CB -0.227 41.785 42.059 -0.079 0.000 0.904 17 L HN 0.202 nan 8.230 nan 0.000 0.435 18 I N -0.594 119.932 120.570 -0.074 0.000 2.761 18 I HA -0.204 3.966 4.170 -0.000 0.000 0.261 18 I C 1.655 177.768 176.117 -0.007 0.000 1.198 18 I CA 0.931 62.209 61.300 -0.037 0.000 1.482 18 I CB 0.011 37.994 38.000 -0.029 0.000 1.100 18 I HN 0.255 nan 8.210 nan 0.000 0.445 19 D N -0.006 120.397 120.400 0.004 0.000 2.213 19 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 19 D C 1.971 178.277 176.300 0.010 0.000 0.961 19 D CA 0.772 54.788 54.000 0.025 0.000 0.853 19 D CB 0.121 40.959 40.800 0.064 0.000 0.967 19 D HN 0.286 nan 8.370 nan 0.000 0.496 20 Q N 0.672 120.470 119.800 -0.005 0.000 2.123 20 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 20 Q C 1.943 177.939 176.000 -0.008 0.000 0.966 20 Q CA 1.287 57.086 55.803 -0.008 0.000 0.845 20 Q CB -0.150 28.578 28.738 -0.017 0.000 0.907 20 Q HN 0.185 nan 8.270 nan 0.000 0.439 21 A N -0.795 122.018 122.820 -0.012 0.000 1.873 21 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 21 A C 2.247 179.827 177.584 -0.006 0.000 1.186 21 A CA 1.907 53.937 52.037 -0.011 0.000 0.616 21 A CB -1.033 17.958 19.000 -0.016 0.000 0.823 21 A HN 0.417 nan 8.150 nan 0.000 0.442 22 T N 0.496 115.049 114.554 -0.002 0.000 2.720 22 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 22 T C 2.196 176.897 174.700 0.002 0.000 1.037 22 T CA 1.737 63.838 62.100 0.002 0.000 1.144 22 T CB -0.494 68.378 68.868 0.008 0.000 0.864 22 T HN 0.607 nan 8.240 nan 0.000 0.444 23 A N 1.372 124.194 122.820 0.003 0.000 1.908 23 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 23 A C 2.199 179.783 177.584 0.001 0.000 1.181 23 A CA 1.853 53.891 52.037 0.003 0.000 0.627 23 A CB -0.566 18.436 19.000 0.004 0.000 0.818 23 A HN 0.560 nan 8.150 nan 0.000 0.445 24 E N -0.451 119.748 120.200 -0.001 0.000 2.106 24 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 24 E C 1.824 178.423 176.600 -0.002 0.000 0.984 24 E CA 1.010 57.409 56.400 -0.002 0.000 0.806 24 E CB -0.229 29.469 29.700 -0.004 0.000 0.750 24 E HN 0.700 nan 8.360 nan 0.000 0.458 25 I N 0.250 120.818 120.570 -0.002 0.000 2.226 25 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 25 I C 2.197 178.313 176.117 -0.001 0.000 1.100 25 I CA 0.727 62.025 61.300 -0.002 0.000 1.374 25 I CB -0.197 37.801 38.000 -0.003 0.000 1.057 25 I HN 0.012 nan 8.210 nan 0.000 0.413 26 V N 1.598 121.512 119.914 -0.000 0.000 2.255 26 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 26 V C 2.536 178.630 176.094 0.000 0.000 1.051 26 V CA 2.490 64.791 62.300 0.001 0.000 1.018 26 V CB -0.903 30.921 31.823 0.002 0.000 0.641 26 V HN 0.633 nan 8.190 nan 0.000 0.445 27 E N -0.167 120.033 120.200 0.000 0.000 2.150 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 27 E C 1.958 178.558 176.600 -0.000 0.000 0.985 27 E CA 1.796 58.196 56.400 0.000 0.000 0.814 27 E CB -0.589 29.111 29.700 0.000 0.000 0.752 27 E HN 0.515 nan 8.360 nan 0.000 0.466 28 T N 0.599 115.152 114.554 -0.001 0.000 2.821 28 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 28 T C 1.938 176.637 174.700 -0.001 0.000 1.046 28 T CA 1.359 63.458 62.100 -0.001 0.000 1.139 28 T CB -0.281 68.586 68.868 -0.002 0.000 0.871 28 T HN 0.430 nan 8.240 nan 0.000 0.454 29 A N 1.844 124.663 122.820 -0.001 0.000 1.855 29 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 29 A C 2.229 179.813 177.584 -0.001 0.000 1.191 29 A CA 1.282 53.319 52.037 -0.001 0.000 0.613 29 A CB -0.339 18.661 19.000 -0.001 0.000 0.829 29 A HN 0.407 nan 8.150 nan 0.000 0.442 30 K N -0.680 119.720 120.400 -0.000 0.000 2.288 30 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 30 K C 2.241 178.841 176.600 -0.000 0.000 1.048 30 K CA 0.988 57.275 56.287 -0.000 0.000 0.956 30 K CB -0.105 32.395 32.500 0.000 0.000 0.746 30 K HN 0.531 nan 8.250 nan 0.000 0.461 31 R N 1.480 121.980 120.500 -0.000 0.000 2.092 31 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 31 R C 1.537 177.837 176.300 -0.000 0.000 1.119 31 R CA 1.922 58.022 56.100 -0.000 0.000 0.970 31 R CB -0.257 30.043 30.300 -0.001 0.000 0.864 31 R HN 0.132 nan 8.270 nan 0.000 0.440 32 T N -3.145 111.409 114.554 -0.001 0.000 3.219 32 T HA 0.277 4.627 4.350 -0.000 0.000 0.249 32 T C 1.199 175.899 174.700 -0.001 0.000 1.099 32 T CA 0.288 62.387 62.100 -0.001 0.000 0.988 32 T CB 0.649 69.516 68.868 -0.001 0.000 0.999 32 T HN 0.484 nan 8.240 nan 0.000 0.550 33 G N 0.961 109.761 108.800 -0.000 0.000 2.199 33 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.254 33 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.254 33 G C 0.413 175.313 174.900 -0.000 0.000 0.982 33 G CA -0.103 44.997 45.100 -0.000 0.000 0.632 33 G HN 1.131 nan 8.290 nan 0.000 0.529 34 A N -0.386 122.433 122.820 -0.000 0.000 2.327 34 A HA 0.698 5.018 4.320 -0.000 0.000 0.255 34 A C 0.506 178.090 177.584 -0.000 0.000 1.099 34 A CA 0.293 52.330 52.037 -0.000 0.000 0.801 34 A CB 0.419 19.418 19.000 -0.001 0.000 1.062 34 A HN 0.367 nan 8.150 nan 0.000 0.496 35 Q N -0.703 119.097 119.800 -0.000 0.000 2.351 35 Q HA 0.571 4.911 4.340 -0.000 0.000 0.273 35 Q C -1.362 174.638 176.000 -0.000 0.000 1.077 35 Q CA -0.672 55.131 55.803 -0.000 0.000 0.843 35 Q CB 2.093 30.831 28.738 -0.000 0.000 1.367 35 Q HN 0.446 nan 8.270 nan 0.000 0.449 36 V N 2.024 121.938 119.914 0.000 0.000 2.448 36 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 36 V C -0.332 175.762 176.094 0.000 0.000 1.025 36 V CA -0.583 61.717 62.300 0.000 0.000 0.859 36 V CB 1.744 33.567 31.823 0.001 0.000 0.988 36 V HN 0.540 nan 8.190 nan 0.000 0.431 37 R N 2.993 123.493 120.500 0.000 0.000 2.445 37 R HA 0.697 5.037 4.340 -0.000 0.000 0.308 37 R C 0.701 177.002 176.300 0.000 0.000 0.961 37 R CA 0.278 56.378 56.100 0.000 0.000 0.862 37 R CB 1.780 32.080 30.300 -0.000 0.000 1.144 37 R HN 1.065 nan 8.270 nan 0.000 0.447 38 G N 3.745 112.545 108.800 0.001 0.000 2.528 38 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.262 38 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.262 38 G C -2.249 172.652 174.900 0.002 0.000 1.200 38 G CA -0.663 44.438 45.100 0.002 0.000 0.951 38 G HN 0.515 nan 8.290 nan 0.000 0.566 39 P HA 0.597 nan 4.420 nan 0.000 0.274 39 P C -0.105 177.199 177.300 0.005 0.000 1.246 39 P CA 0.009 63.111 63.100 0.004 0.000 0.795 39 P CB 0.750 32.454 31.700 0.006 0.000 1.006 40 I N -3.267 117.306 120.570 0.006 0.000 2.730 40 I HA 0.611 4.781 4.170 -0.000 0.000 0.298 40 I C -2.891 173.232 176.117 0.010 0.000 1.089 40 I CA -3.301 58.002 61.300 0.006 0.000 1.041 40 I CB 2.317 40.319 38.000 0.003 0.000 1.235 40 I HN 0.047 nan 8.210 nan 0.000 0.423 41 P HA 0.460 nan 4.420 nan 0.000 0.288 41 P C -1.094 176.211 177.300 0.008 0.000 1.267 41 P CA -0.370 62.741 63.100 0.018 0.000 0.815 41 P CB 1.459 33.174 31.700 0.024 0.000 0.989 42 L N 4.293 125.520 121.223 0.006 0.000 2.334 42 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 42 L C -1.946 174.916 176.870 -0.012 0.000 1.036 42 L CA -2.303 52.535 54.840 -0.003 0.000 0.807 42 L CB 0.989 43.045 42.059 -0.005 0.000 1.231 42 L HN 0.183 nan 8.230 nan 0.000 0.438 43 P HA 0.019 nan 4.420 nan 0.000 0.266 43 P C 0.559 177.840 177.300 -0.032 0.000 1.419 43 P CA 0.026 63.112 63.100 -0.023 0.000 1.112 43 P CB 0.678 32.367 31.700 -0.017 0.000 1.438 44 T N 2.783 117.306 114.554 -0.052 0.000 2.564 44 T HA -0.207 4.143 4.350 -0.000 0.000 0.259 44 T C 1.592 176.260 174.700 -0.054 0.000 1.087 44 T CA 1.457 63.517 62.100 -0.067 0.000 1.184 44 T CB -0.421 68.366 68.868 -0.135 0.000 0.864 44 T HN 0.380 nan 8.240 nan 0.000 0.403 45 R N -0.144 120.317 120.500 -0.064 0.000 3.997 45 R HA -0.187 4.153 4.340 -0.000 0.000 0.431 45 R C 0.790 177.072 176.300 -0.031 0.000 1.066 45 R CA 1.219 57.293 56.100 -0.043 0.000 1.382 45 R CB -2.074 28.210 30.300 -0.026 0.000 1.978 45 R HN 0.698 nan 8.270 nan 0.000 0.550 46 S N -1.329 114.352 115.700 -0.031 0.000 2.505 46 S HA 0.426 4.896 4.470 -0.000 0.000 0.273 46 S C 0.833 175.436 174.600 0.006 0.000 1.123 46 S CA -0.359 57.839 58.200 -0.002 0.000 1.006 46 S CB 1.011 64.220 63.200 0.015 0.000 1.243 46 S HN 0.190 nan 8.310 nan 0.000 0.498 47 R N 0.521 121.064 120.500 0.072 0.000 2.246 47 R HA 0.345 4.685 4.340 -0.000 0.000 0.199 47 R C -0.040 176.403 176.300 0.239 0.000 0.984 47 R CA 0.637 56.831 56.100 0.156 0.000 1.015 47 R CB -0.616 29.809 30.300 0.207 0.000 0.930 47 R HN 0.690 nan 8.270 nan 0.000 0.475 48 T N 1.131 115.755 114.554 0.117 0.000 2.771 48 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 48 T C -0.821 173.865 174.700 -0.023 0.000 0.982 48 T CA -0.585 61.544 62.100 0.048 0.000 0.978 48 T CB 0.936 69.754 68.868 -0.082 0.000 0.930 48 T HN 0.171 nan 8.240 nan 0.000 0.447 49 H N 2.884 121.942 119.070 -0.021 0.000 2.582 49 H HA 0.426 4.982 4.556 -0.000 0.000 0.345 49 H C -0.388 174.920 175.328 -0.034 0.000 1.104 49 H CA -0.266 55.779 56.048 -0.004 0.000 1.390 49 H CB 1.100 30.880 29.762 0.030 0.000 1.461 49 H HN 0.303 nan 8.280 nan 0.000 0.551 50 L N 3.538 124.805 121.223 0.074 0.000 2.386 50 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 50 L C -0.115 176.774 176.870 0.032 0.000 0.993 50 L CA -0.842 54.014 54.840 0.028 0.000 0.819 50 L CB 1.743 43.802 42.059 -0.000 0.000 1.294 50 L HN 0.438 nan 8.230 nan 0.000 0.414 51 R N 3.344 123.855 120.500 0.018 0.000 2.795 51 R HA 0.694 5.034 4.340 -0.000 0.000 0.275 51 R C -1.462 174.841 176.300 0.004 0.000 0.981 51 R CA -0.767 55.342 56.100 0.015 0.000 0.917 51 R CB 2.806 33.117 30.300 0.018 0.000 1.202 51 R HN 0.527 nan 8.270 nan 0.000 0.469 52 L N 1.411 122.637 121.223 0.004 0.000 2.438 52 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 52 L C -1.309 175.561 176.870 0.001 0.000 0.972 52 L CA -0.945 53.896 54.840 0.000 0.000 0.831 52 L CB 2.266 44.325 42.059 -0.001 0.000 1.273 52 L HN 0.347 nan 8.230 nan 0.000 0.405 53 V N 3.929 123.843 119.914 -0.001 0.000 2.686 53 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 53 V C -1.470 174.624 176.094 -0.001 0.000 1.065 53 V CA -0.437 61.863 62.300 -0.000 0.000 0.894 53 V CB 2.402 34.225 31.823 0.000 0.000 1.004 53 V HN 0.681 nan 8.190 nan 0.000 0.424 54 D N 6.206 126.605 120.400 -0.001 0.000 2.256 54 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 54 D C -0.396 175.903 176.300 -0.001 0.000 1.062 54 D CA 0.113 54.112 54.000 -0.001 0.000 0.832 54 D CB 2.235 43.034 40.800 -0.001 0.000 1.135 54 D HN 0.465 nan 8.370 nan 0.000 0.484 55 I N 2.350 122.920 120.570 -0.001 0.000 2.321 55 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 55 I C 0.443 176.560 176.117 -0.001 0.000 0.998 55 I CA -0.874 60.425 61.300 -0.001 0.000 1.227 55 I CB 1.346 39.345 38.000 -0.001 0.000 1.368 55 I HN 0.086 nan 8.210 nan 0.000 0.466 56 V N 1.409 121.323 119.914 -0.001 0.000 3.103 56 V HA 0.536 4.656 4.120 -0.000 0.000 0.318 56 V C 0.145 176.238 176.094 -0.001 0.000 1.114 56 V CA -0.845 61.454 62.300 -0.001 0.000 1.020 56 V CB 1.494 33.316 31.823 -0.001 0.000 1.085 56 V HN 0.881 nan 8.190 nan 0.000 0.446 57 E N 0.028 120.227 120.200 -0.001 0.000 2.228 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.213 57 E C -2.297 174.303 176.600 -0.001 0.000 1.282 57 E CA 0.480 56.880 56.400 -0.001 0.000 0.707 57 E CB -1.425 28.275 29.700 -0.001 0.000 1.150 57 E HN 0.812 nan 8.360 nan 0.000 0.362 58 P HA 0.061 nan 4.420 nan 0.000 0.277 58 P C 0.179 177.479 177.300 -0.001 0.000 1.240 58 P CA -0.153 62.946 63.100 -0.001 0.000 0.798 58 P CB 1.182 32.881 31.700 -0.001 0.000 0.979 59 T N -2.076 112.478 114.554 -0.001 0.000 2.880 59 T HA 0.269 4.619 4.350 -0.000 0.000 0.279 59 T C 1.131 175.830 174.700 -0.001 0.000 0.990 59 T CA -0.289 61.810 62.100 -0.001 0.000 0.938 59 T CB 0.768 69.636 68.868 -0.001 0.000 1.206 59 T HN 0.247 nan 8.240 nan 0.000 0.573 60 E N 0.165 120.365 120.200 -0.001 0.000 2.208 60 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 60 E C 2.118 178.717 176.600 -0.001 0.000 0.988 60 E CA 0.805 57.205 56.400 -0.001 0.000 0.828 60 E CB -0.053 29.646 29.700 -0.001 0.000 0.763 60 E HN 0.652 nan 8.360 nan 0.000 0.478 61 K N -0.530 119.869 120.400 -0.001 0.000 2.217 61 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 61 K C 1.651 178.251 176.600 -0.001 0.000 1.051 61 K CA 1.326 57.612 56.287 -0.001 0.000 0.952 61 K CB -0.463 32.037 32.500 -0.001 0.000 0.736 61 K HN 0.002 nan 8.250 nan 0.000 0.453 62 T N 2.070 116.623 114.554 -0.001 0.000 2.684 62 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 62 T C 2.180 176.879 174.700 -0.001 0.000 1.036 62 T CA 1.741 63.840 62.100 -0.001 0.000 1.148 62 T CB -0.344 68.523 68.868 -0.001 0.000 0.863 62 T HN 0.027 nan 8.240 nan 0.000 0.436 63 V N 1.993 121.906 119.914 -0.001 0.000 2.307 63 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 63 V C 2.389 178.482 176.094 -0.002 0.000 1.045 63 V CA 1.791 64.090 62.300 -0.002 0.000 1.024 63 V CB -0.688 31.135 31.823 -0.001 0.000 0.651 63 V HN 0.375 nan 8.190 nan 0.000 0.449 64 D N 0.243 120.643 120.400 -0.001 0.000 2.092 64 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 64 D C 1.958 178.257 176.300 -0.002 0.000 0.994 64 D CA 1.570 55.570 54.000 -0.001 0.000 0.828 64 D CB -0.447 40.353 40.800 -0.001 0.000 0.963 64 D HN 0.381 nan 8.370 nan 0.000 0.450 65 D N -0.051 120.348 120.400 -0.002 0.000 2.144 65 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 65 D C 2.296 178.595 176.300 -0.002 0.000 0.984 65 D CA 0.350 54.349 54.000 -0.002 0.000 0.834 65 D CB -0.286 40.513 40.800 -0.002 0.000 0.955 65 D HN 0.222 nan 8.370 nan 0.000 0.465 66 L N -0.001 121.221 121.223 -0.002 0.000 2.083 66 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 66 L C 2.168 179.036 176.870 -0.003 0.000 1.083 66 L CA 0.687 55.525 54.840 -0.003 0.000 0.752 66 L CB -0.214 41.843 42.059 -0.003 0.000 0.899 66 L HN 0.061 nan 8.230 nan 0.000 0.433 67 M N -1.159 118.440 119.600 -0.003 0.000 2.562 67 M HA -0.061 4.419 4.480 -0.000 0.000 0.257 67 M C 1.402 177.701 176.300 -0.002 0.000 1.099 67 M CA 1.073 56.372 55.300 -0.002 0.000 1.099 67 M CB -0.819 31.779 32.600 -0.002 0.000 1.427 67 M HN 0.016 nan 8.290 nan 0.000 0.489 68 R N 0.117 120.616 120.500 -0.002 0.000 2.468 68 R HA 0.266 4.606 4.340 -0.000 0.000 0.280 68 R C -0.630 175.669 176.300 -0.003 0.000 0.963 68 R CA -0.112 55.986 56.100 -0.002 0.000 1.083 68 R CB -0.202 30.096 30.300 -0.002 0.000 1.200 68 R HN 0.098 nan 8.270 nan 0.000 0.541 69 L N 1.237 122.458 121.223 -0.003 0.000 2.257 69 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 69 L C -0.923 175.944 176.870 -0.004 0.000 1.044 69 L CA -0.208 54.629 54.840 -0.004 0.000 0.810 69 L CB 1.011 43.068 42.059 -0.004 0.000 1.193 69 L HN 0.003 nan 8.230 nan 0.000 0.425 70 D N 6.322 126.720 120.400 -0.004 0.000 2.380 70 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 70 D C 0.089 176.385 176.300 -0.006 0.000 1.154 70 D CA 0.030 54.027 54.000 -0.005 0.000 0.859 70 D CB 0.895 41.693 40.800 -0.004 0.000 1.045 70 D HN 0.454 nan 8.370 nan 0.000 0.495 71 L N 1.163 122.382 121.223 -0.007 0.000 2.475 71 L HA 0.396 4.735 4.340 -0.000 0.000 0.253 71 L C 1.196 178.060 176.870 -0.010 0.000 1.198 71 L CA -0.810 54.025 54.840 -0.010 0.000 0.814 71 L CB 0.421 42.473 42.059 -0.012 0.000 1.134 71 L HN 0.266 nan 8.230 nan 0.000 0.478 72 A N 0.966 123.778 122.820 -0.014 0.000 2.406 72 A HA 0.511 4.831 4.320 -0.000 0.000 0.243 72 A C 0.363 177.939 177.584 -0.012 0.000 1.082 72 A CA -0.052 51.976 52.037 -0.015 0.000 0.786 72 A CB 0.109 19.097 19.000 -0.021 0.000 1.029 72 A HN 0.802 nan 8.150 nan 0.000 0.495 73 A N 0.028 122.843 122.820 -0.009 0.000 2.587 73 A HA 0.441 4.761 4.320 -0.000 0.000 0.233 73 A C 1.720 179.306 177.584 0.003 0.000 1.049 73 A CA 0.967 53.004 52.037 -0.001 0.000 0.754 73 A CB -0.910 18.091 19.000 0.002 0.000 0.977 73 A HN 2.788 nan 8.150 nan 0.000 0.509 74 G N 0.369 109.179 108.800 0.016 0.000 2.189 74 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.267 74 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.267 74 G C 0.201 175.094 174.900 -0.011 0.000 0.975 74 G CA 0.350 45.469 45.100 0.033 0.000 0.644 74 G HN 1.567 nan 8.290 nan 0.000 0.537 75 V N 1.477 121.376 119.914 -0.025 0.000 2.385 75 V HA 0.419 4.538 4.120 -0.000 0.000 0.269 75 V C 0.240 176.307 176.094 -0.044 0.000 1.043 75 V CA -0.883 61.390 62.300 -0.045 0.000 0.906 75 V CB 1.694 33.496 31.823 -0.036 0.000 0.995 75 V HN 0.331 nan 8.190 nan 0.000 0.467 76 D N 3.484 123.843 120.400 -0.068 0.000 2.210 76 D HA 0.531 5.171 4.640 -0.000 0.000 0.249 76 D C -1.036 175.236 176.300 -0.046 0.000 1.078 76 D CA -0.039 53.926 54.000 -0.058 0.000 0.875 76 D CB 2.229 42.976 40.800 -0.087 0.000 1.175 76 D HN 0.311 nan 8.370 nan 0.000 0.440 77 V N 3.327 123.222 119.914 -0.031 0.000 2.709 77 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 77 V C -0.572 175.511 176.094 -0.019 0.000 1.062 77 V CA -0.768 61.518 62.300 -0.024 0.000 0.901 77 V CB 2.119 33.931 31.823 -0.018 0.000 1.003 77 V HN 0.494 nan 8.190 nan 0.000 0.425 78 Q N 4.048 123.838 119.800 -0.017 0.000 2.310 78 Q HA 0.668 5.008 4.340 -0.000 0.000 0.270 78 Q C -1.356 174.638 176.000 -0.010 0.000 1.025 78 Q CA -0.367 55.428 55.803 -0.013 0.000 0.772 78 Q CB 2.855 31.585 28.738 -0.013 0.000 1.253 78 Q HN 0.653 nan 8.270 nan 0.000 0.450 79 I N 1.305 121.871 120.570 -0.008 0.000 2.378 79 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 79 I C -0.341 175.773 176.117 -0.005 0.000 0.992 79 I CA -0.532 60.764 61.300 -0.006 0.000 1.154 79 I CB 2.011 40.008 38.000 -0.006 0.000 1.315 79 I HN 0.416 nan 8.210 nan 0.000 0.448 80 S N 6.801 122.499 115.700 -0.004 0.000 2.456 80 S HA 0.573 5.043 4.470 -0.000 0.000 0.316 80 S C -0.515 174.083 174.600 -0.003 0.000 1.089 80 S CA -0.498 57.700 58.200 -0.004 0.000 1.101 80 S CB 0.965 64.163 63.200 -0.004 0.000 0.995 80 S HN 0.278 nan 8.310 nan 0.000 0.468 81 L N 3.604 124.825 121.223 -0.003 0.000 2.265 81 L HA 0.697 5.037 4.340 -0.000 0.000 0.289 81 L C 0.851 177.720 176.870 -0.002 0.000 1.033 81 L CA 0.589 55.427 54.840 -0.002 0.000 0.814 81 L CB 0.593 42.650 42.059 -0.002 0.000 1.203 81 L HN 0.940 nan 8.230 nan 0.000 0.423 82 G N 0.000 108.799 108.800 -0.002 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925