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 1zox_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPVTGPEEV SGQEQGSLTV QcRYTSGWKD YKKYWcQGVP QRScKTLVET DATA SEQUENCE DASEQLVKKN RVSIRDNQRD FIFTVTMEDL RMSDAGIYWc GITKGGLDPM DATA SEQUENCE FKVTVNIGPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.644 176.600 0.073 0.000 1.382 1 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 D N 1.666 122.104 120.400 0.064 0.000 2.414 2 D HA 0.070 4.715 4.640 0.009 0.000 0.242 2 D C -1.652 174.697 176.300 0.081 0.000 1.129 2 D CA -1.037 53.008 54.000 0.076 0.000 0.885 2 D CB 0.446 41.290 40.800 0.074 0.000 1.198 2 D HN 0.118 nan 8.370 nan 0.000 0.437 3 P HA -0.144 nan 4.420 nan 0.000 0.215 3 P C 0.353 177.584 177.300 -0.115 0.000 1.157 3 P CA 0.892 63.983 63.100 -0.015 0.000 0.874 3 P CB 0.414 31.942 31.700 -0.287 0.000 0.790 4 V N -2.233 117.634 119.914 -0.079 0.000 2.808 4 V HA 0.514 4.640 4.120 0.009 0.000 0.308 4 V C -1.250 174.806 176.094 -0.063 0.000 1.099 4 V CA -0.328 61.956 62.300 -0.026 0.000 0.920 4 V CB 2.426 34.242 31.823 -0.012 0.000 1.014 4 V HN -0.098 nan 8.190 nan 0.000 0.425 5 T N 4.222 118.630 114.554 -0.242 0.000 2.900 5 T HA 0.894 5.249 4.350 0.009 0.000 0.303 5 T C -0.196 174.016 174.700 -0.814 0.000 1.142 5 T CA -0.049 61.620 62.100 -0.719 0.000 1.007 5 T CB 1.774 70.344 68.868 -0.495 0.000 1.156 5 T HN 1.234 nan 8.240 nan 0.000 0.490 6 G N 1.200 109.140 108.800 -1.433 0.000 2.749 6 G HA2 0.801 4.766 3.960 0.009 0.000 0.300 6 G HA3 0.801 4.766 3.960 0.009 0.000 0.300 6 G C -3.153 171.528 174.900 -0.364 0.000 1.352 6 G CA -1.219 43.524 45.100 -0.595 0.000 0.789 6 G HN 0.576 nan 8.290 nan 0.000 0.509 7 P HA 0.229 nan 4.420 nan 0.000 0.275 7 P C 0.203 177.672 177.300 0.282 0.000 1.228 7 P CA -0.007 63.139 63.100 0.077 0.000 0.786 7 P CB 2.135 33.851 31.700 0.027 0.000 0.927 8 E N 0.913 121.252 120.200 0.232 0.000 2.110 8 E HA -0.115 4.240 4.350 0.009 0.000 0.193 8 E C 0.220 176.863 176.600 0.073 0.000 0.988 8 E CA 1.259 57.765 56.400 0.176 0.000 0.804 8 E CB 0.297 30.056 29.700 0.099 0.000 0.745 8 E HN 0.604 nan 8.360 nan 0.000 0.458 9 E N -0.562 119.676 120.200 0.063 0.000 2.413 9 E HA 0.479 4.835 4.350 0.009 0.000 0.277 9 E C -1.716 174.901 176.600 0.028 0.000 0.958 9 E CA -0.523 55.896 56.400 0.032 0.000 0.779 9 E CB 3.234 32.941 29.700 0.010 0.000 1.278 9 E HN -0.136 nan 8.360 nan 0.000 0.456 10 V N 0.716 120.640 119.914 0.016 0.000 3.012 10 V HA 0.609 4.734 4.120 0.009 0.000 0.307 10 V C -1.598 174.490 176.094 -0.010 0.000 1.166 10 V CA -0.230 62.068 62.300 -0.003 0.000 0.974 10 V CB 2.337 34.153 31.823 -0.011 0.000 1.040 10 V HN 0.707 nan 8.190 nan 0.000 0.428 11 S N 2.952 118.642 115.700 -0.017 0.000 2.566 11 S HA 1.000 5.475 4.470 0.009 0.000 0.298 11 S C -0.103 174.485 174.600 -0.021 0.000 1.083 11 S CA -0.073 58.119 58.200 -0.014 0.000 0.978 11 S CB 1.825 65.020 63.200 -0.009 0.000 1.073 11 S HN 1.436 nan 8.310 nan 0.000 0.491 12 G N 0.267 109.058 108.800 -0.015 0.000 2.682 12 G HA2 0.616 4.581 3.960 0.009 0.000 0.290 12 G HA3 0.616 4.581 3.960 0.009 0.000 0.290 12 G C -2.050 172.846 174.900 -0.007 0.000 1.425 12 G CA -0.533 44.558 45.100 -0.016 0.000 0.807 12 G HN 0.578 nan 8.290 nan 0.000 0.482 13 Q N -0.202 119.595 119.800 -0.006 0.000 2.345 13 Q HA 0.373 4.719 4.340 0.009 0.000 0.268 13 Q C -0.396 175.606 176.000 0.003 0.000 1.054 13 Q CA -0.579 55.224 55.803 -0.000 0.000 0.835 13 Q CB 1.942 30.679 28.738 -0.002 0.000 1.339 13 Q HN 0.589 nan 8.270 nan 0.000 0.447 14 E N 2.096 122.300 120.200 0.008 0.000 2.534 14 E HA -0.200 4.155 4.350 0.009 0.000 0.264 14 E C -0.148 176.457 176.600 0.008 0.000 0.981 14 E CA 0.887 57.294 56.400 0.011 0.000 0.948 14 E CB 0.328 30.036 29.700 0.012 0.000 0.934 14 E HN 0.644 nan 8.360 nan 0.000 0.459 15 Q N -1.030 118.776 119.800 0.011 0.000 2.253 15 Q HA -0.243 4.102 4.340 0.009 0.000 0.186 15 Q C 0.569 176.571 176.000 0.004 0.000 0.624 15 Q CA 1.054 56.862 55.803 0.008 0.000 1.417 15 Q CB -1.549 27.193 28.738 0.007 0.000 1.543 15 Q HN 0.753 nan 8.270 nan 0.000 0.809 16 G N 0.230 109.031 108.800 0.001 0.000 2.641 16 G HA2 0.636 4.601 3.960 0.009 0.000 0.239 16 G HA3 0.636 4.601 3.960 0.009 0.000 0.239 16 G C -0.109 174.786 174.900 -0.009 0.000 1.402 16 G CA 0.424 45.521 45.100 -0.005 0.000 1.046 16 G HN 0.418 nan 8.290 nan 0.000 0.565 17 S N -1.726 113.963 115.700 -0.018 0.000 2.671 17 S HA 0.756 5.232 4.470 0.009 0.000 0.277 17 S C -1.216 173.359 174.600 -0.042 0.000 1.165 17 S CA -0.612 57.571 58.200 -0.028 0.000 0.822 17 S CB 1.738 64.920 63.200 -0.030 0.000 1.150 17 S HN 1.568 nan 8.310 nan 0.000 0.479 18 L N -1.602 119.583 121.223 -0.063 0.000 2.469 18 L HA 0.978 5.324 4.340 0.009 0.000 0.256 18 L C -0.666 176.129 176.870 -0.124 0.000 1.006 18 L CA -0.577 54.214 54.840 -0.082 0.000 0.832 18 L CB 1.511 43.522 42.059 -0.080 0.000 1.421 18 L HN 1.002 nan 8.230 nan 0.000 0.410 19 T N -0.929 113.545 114.554 -0.134 0.000 2.876 19 T HA 0.881 5.236 4.350 0.009 0.000 0.289 19 T C -0.830 173.748 174.700 -0.204 0.000 1.014 19 T CA -0.754 61.241 62.100 -0.176 0.000 0.986 19 T CB 1.730 70.520 68.868 -0.130 0.000 1.021 19 T HN 0.653 nan 8.240 nan 0.000 0.458 20 V N 2.776 122.510 119.914 -0.300 0.000 2.540 20 V HA 0.469 4.594 4.120 0.009 0.000 0.302 20 V C -0.382 175.541 176.094 -0.284 0.000 1.035 20 V CA -0.809 61.313 62.300 -0.296 0.000 0.873 20 V CB 1.851 33.396 31.823 -0.463 0.000 0.992 20 V HN 0.952 nan 8.190 nan 0.000 0.428 21 Q N 2.783 122.449 119.800 -0.224 0.000 2.372 21 Q HA 0.395 4.741 4.340 0.009 0.000 0.259 21 Q C -1.214 174.598 176.000 -0.314 0.000 0.993 21 Q CA -0.431 55.227 55.803 -0.241 0.000 0.854 21 Q CB 1.619 30.255 28.738 -0.171 0.000 1.231 21 Q HN 0.797 nan 8.270 nan 0.000 0.462 22 c N 3.892 122.178 118.600 -0.523 0.000 2.225 22 c HA 0.380 4.955 4.570 0.009 0.000 0.328 22 c C 0.405 174.223 174.090 -0.454 0.000 1.187 22 c CA -0.757 55.167 56.329 -0.675 0.000 1.665 22 c CB -0.583 41.013 42.510 -1.523 0.000 2.253 22 c HN 0.674 nan 8.230 nan 0.000 0.497 23 R N 2.541 122.887 120.500 -0.257 0.000 2.308 23 R HA 0.555 4.901 4.340 0.009 0.000 0.305 23 R C -0.746 175.563 176.300 0.014 0.000 1.053 23 R CA -0.149 55.870 56.100 -0.135 0.000 0.957 23 R CB 0.841 31.048 30.300 -0.155 0.000 1.022 23 R HN 0.827 nan 8.270 nan 0.000 0.461 24 Y N -1.944 118.396 120.300 0.065 0.000 2.605 24 Y HA 0.507 5.062 4.550 0.009 0.000 0.343 24 Y C -0.217 175.762 175.900 0.131 0.000 1.036 24 Y CA -1.476 56.679 58.100 0.093 0.000 1.065 24 Y CB 0.783 39.337 38.460 0.156 0.000 1.288 24 Y HN 0.545 nan 8.280 nan 0.000 0.481 25 T N -1.296 113.466 114.554 0.347 0.000 2.910 25 T HA 0.196 4.551 4.350 0.009 0.000 0.293 25 T C 1.191 175.894 174.700 0.005 0.000 1.015 25 T CA -0.074 62.110 62.100 0.141 0.000 1.094 25 T CB 1.220 70.199 68.868 0.184 0.000 0.968 25 T HN 1.037 nan 8.240 nan 0.000 0.521 26 S N 2.263 117.628 115.700 -0.559 0.000 2.389 26 S HA -0.174 4.301 4.470 0.009 0.000 0.231 26 S C 2.346 176.726 174.600 -0.366 0.000 1.052 26 S CA 1.404 58.976 58.200 -1.047 0.000 1.053 26 S CB -1.665 60.998 63.200 -0.895 0.000 0.886 26 S HN 1.086 nan 8.310 nan 0.000 0.456 27 G N 0.139 108.785 108.800 -0.256 0.000 2.462 27 G HA2 -0.153 3.812 3.960 0.009 0.000 0.220 27 G HA3 -0.153 3.812 3.960 0.009 0.000 0.220 27 G C 0.724 175.475 174.900 -0.248 0.000 1.121 27 G CA 0.615 45.536 45.100 -0.298 0.000 0.758 27 G HN 0.765 nan 8.290 nan 0.000 0.559 28 W N 0.515 121.831 121.300 0.027 0.000 3.400 28 W HA 0.388 5.054 4.660 0.009 0.000 0.347 28 W C 1.999 178.615 176.519 0.163 0.000 1.218 28 W CA -0.637 56.695 57.345 -0.021 0.000 1.837 28 W CB 0.310 29.620 29.460 -0.250 0.000 1.067 28 W HN 0.066 nan 8.180 nan 0.000 0.701 29 K N 1.061 121.733 120.400 0.454 0.000 2.034 29 K HA -0.208 4.118 4.320 0.009 0.000 0.214 29 K C 0.529 177.327 176.600 0.329 0.000 1.051 29 K CA 1.891 58.482 56.287 0.506 0.000 0.931 29 K CB -0.187 32.592 32.500 0.465 0.000 0.715 29 K HN 0.027 nan 8.250 nan 0.000 0.446 30 D N -0.094 120.468 120.400 0.270 0.000 2.538 30 D HA 0.024 4.669 4.640 0.009 0.000 0.234 30 D C -0.706 175.601 176.300 0.012 0.000 1.191 30 D CA 0.267 54.334 54.000 0.111 0.000 0.828 30 D CB -0.129 40.681 40.800 0.015 0.000 0.981 30 D HN 0.134 nan 8.370 nan 0.000 0.490 31 Y N 0.808 121.134 120.300 0.044 0.000 2.457 31 Y HA 0.246 4.801 4.550 0.008 0.000 0.333 31 Y C 1.057 176.928 175.900 -0.048 0.000 1.119 31 Y CA -0.870 57.253 58.100 0.039 0.000 1.143 31 Y CB 1.213 39.756 38.460 0.138 0.000 1.230 31 Y HN -0.381 nan 8.280 nan 0.000 0.469 32 K N 3.025 123.490 120.400 0.109 0.000 2.350 32 K HA 0.204 4.529 4.320 0.009 0.000 0.279 32 K C -0.568 175.994 176.600 -0.063 0.000 1.027 32 K CA -0.580 55.720 56.287 0.022 0.000 0.969 32 K CB 0.489 33.022 32.500 0.054 0.000 0.954 32 K HN 0.348 nan 8.250 nan 0.000 0.474 33 K N 2.582 122.831 120.400 -0.253 0.000 2.156 33 K HA 0.375 4.700 4.320 0.009 0.000 0.254 33 K C -0.500 175.910 176.600 -0.316 0.000 0.950 33 K CA -0.686 55.202 56.287 -0.666 0.000 0.849 33 K CB 1.222 32.812 32.500 -1.516 0.000 1.100 33 K HN 0.588 nan 8.250 nan 0.000 0.434 34 Y N -2.294 117.856 120.300 -0.250 0.000 2.655 34 Y HA 0.564 5.119 4.550 0.009 0.000 0.336 34 Y C -1.462 174.697 175.900 0.432 0.000 1.154 34 Y CA -1.451 56.704 58.100 0.093 0.000 1.055 34 Y CB 1.433 39.939 38.460 0.076 0.000 1.295 34 Y HN 0.641 nan 8.280 nan 0.000 0.465 35 W N 3.749 125.315 121.300 0.443 0.000 2.475 35 W HA 0.666 5.330 4.660 0.006 0.000 0.320 35 W C -1.703 175.104 176.519 0.479 0.000 1.022 35 W CA -1.122 56.476 57.345 0.422 0.000 1.240 35 W CB 1.878 31.534 29.460 0.328 0.000 1.328 35 W HN 0.876 nan 8.180 nan 0.000 0.439 36 c N 5.225 123.958 118.600 0.221 0.000 2.470 36 c HA 0.549 5.125 4.570 0.009 0.000 0.341 36 c C -0.232 173.781 174.090 -0.129 0.000 1.190 36 c CA -0.167 56.248 56.329 0.144 0.000 1.904 36 c CB 2.117 44.830 42.510 0.339 0.000 2.354 36 c HN 0.689 nan 8.230 nan 0.000 0.509 37 Q N 1.853 121.567 119.800 -0.143 0.000 2.347 37 Q HA 0.559 4.904 4.340 0.009 0.000 0.271 37 Q C -0.186 175.695 176.000 -0.198 0.000 1.064 37 Q CA 0.434 55.979 55.803 -0.430 0.000 0.800 37 Q CB 1.846 30.259 28.738 -0.541 0.000 1.304 37 Q HN 1.402 nan 8.270 nan 0.000 0.438 38 G N 0.432 109.105 108.800 -0.212 0.000 2.710 38 G HA2 -0.030 3.935 3.960 0.009 0.000 0.668 38 G HA3 -0.030 3.935 3.960 0.009 0.000 0.668 38 G C -1.013 173.982 174.900 0.157 0.000 1.320 38 G CA -0.454 44.615 45.100 -0.051 0.000 0.860 38 G HN 1.414 nan 8.290 nan 0.000 0.538 39 V N -2.842 117.120 119.914 0.079 0.000 3.078 39 V HA 0.900 5.025 4.120 0.009 0.000 0.311 39 V C -2.064 174.036 176.094 0.011 0.000 1.138 39 V CA -1.730 60.626 62.300 0.092 0.000 1.007 39 V CB 1.153 33.046 31.823 0.117 0.000 1.045 39 V HN 0.967 nan 8.190 nan 0.000 0.432 40 P HA 0.126 nan 4.420 nan 0.000 0.265 40 P C 0.857 178.095 177.300 -0.103 0.000 1.187 40 P CA 0.142 63.221 63.100 -0.034 0.000 0.766 40 P CB 0.540 32.206 31.700 -0.056 0.000 0.820 41 Q N 2.422 122.118 119.800 -0.173 0.000 2.047 41 Q HA -0.283 4.062 4.340 0.009 0.000 0.211 41 Q C 1.188 176.824 176.000 -0.606 0.000 1.005 41 Q CA 1.612 57.038 55.803 -0.629 0.000 0.866 41 Q CB 0.023 28.268 28.738 -0.822 0.000 0.938 41 Q HN 0.279 nan 8.270 nan 0.000 0.414 42 R N -0.091 120.187 120.500 -0.370 0.000 2.328 42 R HA 0.083 4.428 4.340 0.009 0.000 0.200 42 R C 0.657 176.839 176.300 -0.198 0.000 0.983 42 R CA 0.344 56.282 56.100 -0.270 0.000 1.062 42 R CB 0.288 30.477 30.300 -0.187 0.000 0.956 42 R HN 0.126 nan 8.270 nan 0.000 0.479 43 S N 0.351 115.940 115.700 -0.186 0.000 2.749 43 S HA 0.047 4.522 4.470 0.009 0.000 0.246 43 S C 0.707 175.231 174.600 -0.126 0.000 1.023 43 S CA -0.657 57.464 58.200 -0.131 0.000 1.012 43 S CB 0.039 63.183 63.200 -0.094 0.000 0.942 43 S HN 0.480 nan 8.310 nan 0.000 0.531 44 c N 2.133 120.632 118.600 -0.168 0.000 2.703 44 c HA 0.497 5.072 4.570 0.009 0.000 0.411 44 c C 0.482 174.512 174.090 -0.100 0.000 1.290 44 c CA -1.058 55.201 56.329 -0.117 0.000 2.054 44 c CB -0.596 41.832 42.510 -0.135 0.000 2.732 44 c HN 0.488 nan 8.230 nan 0.000 0.650 45 K N 1.818 122.174 120.400 -0.073 0.000 2.276 45 K HA 0.282 4.608 4.320 0.009 0.000 0.285 45 K C -0.042 176.535 176.600 -0.038 0.000 1.062 45 K CA 0.054 56.303 56.287 -0.062 0.000 0.918 45 K CB 0.450 32.919 32.500 -0.052 0.000 1.055 45 K HN 0.877 nan 8.250 nan 0.000 0.477 46 T N 5.785 120.308 114.554 -0.052 0.000 2.799 46 T HA 0.112 4.467 4.350 0.009 0.000 0.296 46 T C 1.289 176.031 174.700 0.070 0.000 0.947 46 T CA -0.212 61.880 62.100 -0.013 0.000 1.141 46 T CB 0.494 69.293 68.868 -0.115 0.000 0.891 46 T HN 0.560 nan 8.240 nan 0.000 0.533 47 L N 3.419 124.747 121.223 0.174 0.000 2.298 47 L HA 0.389 4.734 4.340 0.009 0.000 0.209 47 L C 0.643 177.646 176.870 0.222 0.000 1.084 47 L CA 0.218 55.188 54.840 0.217 0.000 0.816 47 L CB 0.249 42.516 42.059 0.348 0.000 0.967 47 L HN 0.381 nan 8.230 nan 0.000 0.460 48 V N -0.327 119.749 119.914 0.270 0.000 3.098 48 V HA 0.419 4.545 4.120 0.009 0.000 0.294 48 V C -1.953 174.283 176.094 0.236 0.000 1.351 48 V CA -0.481 61.949 62.300 0.218 0.000 0.999 48 V CB 2.644 34.596 31.823 0.215 0.000 1.104 48 V HN 0.254 nan 8.190 nan 0.000 0.438 49 E N 2.572 122.865 120.200 0.155 0.000 2.343 49 E HA 0.608 4.963 4.350 0.009 0.000 0.278 49 E C -0.673 175.972 176.600 0.075 0.000 0.910 49 E CA -0.237 56.248 56.400 0.141 0.000 0.757 49 E CB 2.383 32.152 29.700 0.116 0.000 1.218 49 E HN 0.980 nan 8.360 nan 0.000 0.435 50 T N -0.108 114.468 114.554 0.037 0.000 2.770 50 T HA 0.168 4.523 4.350 0.009 0.000 0.281 50 T C 0.680 175.390 174.700 0.016 0.000 0.981 50 T CA -0.024 62.085 62.100 0.016 0.000 0.955 50 T CB 0.742 69.598 68.868 -0.019 0.000 1.060 50 T HN 0.549 nan 8.240 nan 0.000 0.531 51 D N -1.311 119.097 120.400 0.014 0.000 2.424 51 D HA 0.321 4.967 4.640 0.009 0.000 0.220 51 D C 1.147 177.451 176.300 0.006 0.000 1.150 51 D CA 0.068 54.075 54.000 0.011 0.000 0.831 51 D CB -0.505 40.302 40.800 0.012 0.000 0.981 51 D HN 1.115 nan 8.370 nan 0.000 0.500 52 A N -0.469 122.355 122.820 0.006 0.000 3.250 52 A HA -0.159 4.166 4.320 0.009 0.000 0.256 52 A C 0.766 178.369 177.584 0.032 0.000 1.231 52 A CA 0.955 52.999 52.037 0.012 0.000 1.193 52 A CB -2.402 16.594 19.000 -0.007 0.000 1.149 52 A HN 0.836 nan 8.150 nan 0.000 0.930 53 S N -1.279 114.440 115.700 0.032 0.000 2.759 53 S HA 0.715 5.191 4.470 0.009 0.000 0.310 53 S C 0.402 175.035 174.600 0.055 0.000 1.123 53 S CA -0.009 58.218 58.200 0.044 0.000 0.959 53 S CB 1.241 64.460 63.200 0.032 0.000 1.172 53 S HN 0.313 nan 8.310 nan 0.000 0.539 54 E N -0.252 119.983 120.200 0.057 0.000 2.489 54 E HA 0.040 4.395 4.350 0.009 0.000 0.193 54 E C -0.033 176.596 176.600 0.048 0.000 1.057 54 E CA -0.093 56.344 56.400 0.062 0.000 0.866 54 E CB 0.064 29.797 29.700 0.056 0.000 0.916 54 E HN 0.527 nan 8.360 nan 0.000 0.500 55 Q N 1.855 121.678 119.800 0.039 0.000 2.311 55 Q HA 0.064 4.409 4.340 0.009 0.000 0.272 55 Q C -0.576 175.445 176.000 0.036 0.000 1.012 55 Q CA 0.096 55.918 55.803 0.032 0.000 0.891 55 Q CB 0.580 29.334 28.738 0.026 0.000 1.201 55 Q HN 0.236 nan 8.270 nan 0.000 0.391 56 L N 4.442 125.685 121.223 0.033 0.000 2.453 56 L HA 0.366 4.712 4.340 0.009 0.000 0.272 56 L C -1.023 175.868 176.870 0.035 0.000 1.182 56 L CA -0.321 54.540 54.840 0.035 0.000 0.858 56 L CB 0.589 42.665 42.059 0.027 0.000 1.120 56 L HN 0.559 nan 8.230 nan 0.000 0.474 57 V N 5.045 124.984 119.914 0.042 0.000 2.735 57 V HA 0.531 4.656 4.120 0.009 0.000 0.310 57 V C -0.507 175.617 176.094 0.050 0.000 1.061 57 V CA -0.800 61.527 62.300 0.045 0.000 0.913 57 V CB 1.925 33.779 31.823 0.052 0.000 1.005 57 V HN 0.748 nan 8.190 nan 0.000 0.428 58 K N 3.124 123.553 120.400 0.048 0.000 2.468 58 K HA 0.647 4.972 4.320 0.009 0.000 0.252 58 K C -1.398 175.236 176.600 0.058 0.000 0.932 58 K CA -0.810 55.508 56.287 0.052 0.000 0.794 58 K CB 2.134 34.657 32.500 0.038 0.000 1.241 58 K HN 0.675 nan 8.250 nan 0.000 0.428 59 K N 4.045 124.489 120.400 0.073 0.000 2.578 59 K HA 0.261 4.587 4.320 0.009 0.000 0.250 59 K C -0.384 176.264 176.600 0.081 0.000 0.955 59 K CA -0.422 55.910 56.287 0.074 0.000 0.825 59 K CB 0.654 33.206 32.500 0.088 0.000 1.151 59 K HN 0.873 nan 8.250 nan 0.000 0.432 60 N N 2.303 121.042 118.700 0.064 0.000 1.504 60 N HA -0.272 4.474 4.740 0.009 0.000 0.155 60 N C 0.001 175.549 175.510 0.062 0.000 0.736 60 N CA 1.676 54.764 53.050 0.063 0.000 1.095 60 N CB -0.572 37.961 38.487 0.077 0.000 1.315 60 N HN 0.737 nan 8.380 nan 0.000 0.467 61 R N 0.768 121.313 120.500 0.075 0.000 2.468 61 R HA 0.401 4.746 4.340 0.009 0.000 0.280 61 R C -0.570 175.770 176.300 0.065 0.000 0.963 61 R CA -0.018 56.120 56.100 0.063 0.000 1.083 61 R CB 0.716 31.054 30.300 0.063 0.000 1.200 61 R HN 0.105 nan 8.270 nan 0.000 0.541 62 V N 0.486 120.453 119.914 0.087 0.000 2.555 62 V HA 0.390 4.515 4.120 0.009 0.000 0.302 62 V C -0.075 176.053 176.094 0.056 0.000 1.038 62 V CA -0.712 61.637 62.300 0.082 0.000 0.887 62 V CB 1.979 33.914 31.823 0.188 0.000 0.991 62 V HN 0.043 nan 8.190 nan 0.000 0.434 63 S N 4.171 119.874 115.700 0.006 0.000 2.566 63 S HA 0.813 5.288 4.470 0.009 0.000 0.298 63 S C -0.712 173.889 174.600 0.001 0.000 1.083 63 S CA -0.555 57.652 58.200 0.012 0.000 0.978 63 S CB 2.128 65.327 63.200 -0.002 0.000 1.073 63 S HN 0.708 nan 8.310 nan 0.000 0.491 64 I N 1.960 122.556 120.570 0.043 0.000 2.571 64 I HA 0.648 4.823 4.170 0.009 0.000 0.289 64 I C -1.530 174.638 176.117 0.084 0.000 1.115 64 I CA -0.598 60.750 61.300 0.080 0.000 1.045 64 I CB 1.525 39.605 38.000 0.133 0.000 1.238 64 I HN 0.566 nan 8.210 nan 0.000 0.424 65 R N 5.175 125.739 120.500 0.107 0.000 2.502 65 R HA 0.396 4.741 4.340 0.009 0.000 0.298 65 R C -1.739 174.661 176.300 0.168 0.000 1.018 65 R CA -0.508 55.652 56.100 0.101 0.000 0.899 65 R CB 1.085 31.421 30.300 0.059 0.000 1.181 65 R HN 0.538 nan 8.270 nan 0.000 0.444 66 D N 2.354 122.856 120.400 0.171 0.000 2.317 66 D HA 0.134 4.779 4.640 0.009 0.000 0.234 66 D C -0.906 175.518 176.300 0.205 0.000 1.112 66 D CA -0.162 53.992 54.000 0.257 0.000 0.840 66 D CB 0.869 41.787 40.800 0.197 0.000 1.078 66 D HN 0.429 nan 8.370 nan 0.000 0.486 67 N N 3.578 122.403 118.700 0.207 0.000 2.500 67 N HA 0.034 4.779 4.740 0.009 0.000 0.236 67 N C -0.067 175.494 175.510 0.086 0.000 1.022 67 N CA -0.049 53.054 53.050 0.090 0.000 0.935 67 N CB 0.729 39.226 38.487 0.016 0.000 1.147 67 N HN 0.475 nan 8.380 nan 0.000 0.512 68 Q N 1.820 121.675 119.800 0.092 0.000 2.329 68 Q HA 0.054 4.399 4.340 0.009 0.000 0.208 68 Q C 1.212 177.044 176.000 -0.280 0.000 0.934 68 Q CA 0.184 56.052 55.803 0.108 0.000 0.951 68 Q CB 0.615 29.483 28.738 0.216 0.000 1.017 68 Q HN 0.536 nan 8.270 nan 0.000 0.490 69 R N 0.235 120.494 120.500 -0.401 0.000 2.142 69 R HA -0.008 4.337 4.340 0.009 0.000 0.204 69 R C 0.676 176.485 176.300 -0.819 0.000 1.059 69 R CA 0.712 56.495 56.100 -0.528 0.000 1.055 69 R CB 0.648 30.799 30.300 -0.248 0.000 0.976 69 R HN 0.133 nan 8.270 nan 0.000 0.483 70 D N -0.119 119.936 120.400 -0.574 0.000 2.360 70 D HA 0.051 4.697 4.640 0.009 0.000 0.210 70 D C -0.439 175.623 176.300 -0.395 0.000 1.047 70 D CA 0.223 53.971 54.000 -0.421 0.000 0.854 70 D CB 0.414 41.091 40.800 -0.205 0.000 0.936 70 D HN 0.098 nan 8.370 nan 0.000 0.514 71 F N 0.526 120.331 119.950 -0.242 0.000 2.905 71 F HA -0.204 4.328 4.527 0.008 0.000 0.311 71 F C -0.152 175.106 175.800 -0.902 0.000 1.005 71 F CA 0.137 57.689 58.000 -0.746 0.000 1.029 71 F CB -2.206 36.354 39.000 -0.733 0.000 1.151 71 F HN -0.034 nan 8.300 nan 0.000 0.805 72 I N 1.132 121.596 120.570 -0.177 0.000 2.610 72 I HA 0.407 4.582 4.170 0.009 0.000 0.289 72 I C -0.372 175.909 176.117 0.273 0.000 1.163 72 I CA -0.955 60.349 61.300 0.006 0.000 1.044 72 I CB 1.746 39.695 38.000 -0.086 0.000 1.251 72 I HN 0.075 nan 8.210 nan 0.000 0.424 73 F N 2.863 122.962 119.950 0.249 0.000 2.436 73 F HA 0.723 5.255 4.527 0.008 0.000 0.340 73 F C -0.064 175.761 175.800 0.041 0.000 1.113 73 F CA -0.733 57.362 58.000 0.158 0.000 1.022 73 F CB 0.963 40.061 39.000 0.165 0.000 1.128 73 F HN 0.169 nan 8.300 nan 0.000 0.466 74 T N 3.985 118.611 114.554 0.120 0.000 2.767 74 T HA 0.541 4.896 4.350 0.009 0.000 0.288 74 T C -0.360 174.309 174.700 -0.052 0.000 0.963 74 T CA -0.521 61.556 62.100 -0.039 0.000 1.019 74 T CB 1.367 70.210 68.868 -0.042 0.000 0.923 74 T HN 0.537 nan 8.240 nan 0.000 0.468 75 V N 3.807 123.587 119.914 -0.223 0.000 2.483 75 V HA 0.540 4.666 4.120 0.009 0.000 0.295 75 V C 0.267 176.143 176.094 -0.362 0.000 1.035 75 V CA -0.635 61.446 62.300 -0.364 0.000 0.896 75 V CB 1.945 33.245 31.823 -0.873 0.000 0.986 75 V HN 0.935 nan 8.190 nan 0.000 0.447 76 T N 6.188 120.585 114.554 -0.261 0.000 2.812 76 T HA 0.591 4.946 4.350 0.009 0.000 0.282 76 T C -0.428 174.178 174.700 -0.156 0.000 0.990 76 T CA -0.343 61.646 62.100 -0.186 0.000 0.960 76 T CB 1.122 69.929 68.868 -0.102 0.000 0.948 76 T HN 0.488 nan 8.240 nan 0.000 0.438 77 M N 3.302 122.818 119.600 -0.139 0.000 2.114 77 M HA 0.408 4.893 4.480 0.009 0.000 0.332 77 M C -0.065 176.216 176.300 -0.032 0.000 1.014 77 M CA -0.539 54.724 55.300 -0.061 0.000 0.956 77 M CB 1.633 34.200 32.600 -0.054 0.000 1.551 77 M HN 0.545 nan 8.290 nan 0.000 0.427 78 E N 0.590 120.788 120.200 -0.004 0.000 2.281 78 E HA 0.238 4.594 4.350 0.009 0.000 0.257 78 E C -0.603 176.007 176.600 0.016 0.000 0.971 78 E CA -0.865 55.535 56.400 0.000 0.000 0.839 78 E CB 1.032 30.732 29.700 -0.000 0.000 1.238 78 E HN 0.648 nan 8.360 nan 0.000 0.412 79 D N 0.896 121.304 120.400 0.012 0.000 2.704 79 D HA -0.194 4.451 4.640 0.009 0.000 0.232 79 D C -0.940 175.375 176.300 0.025 0.000 1.183 79 D CA 0.355 54.365 54.000 0.018 0.000 0.647 79 D CB -1.093 39.720 40.800 0.022 0.000 1.013 79 D HN 0.310 nan 8.370 nan 0.000 0.415 80 L N 0.366 121.601 121.223 0.020 0.000 2.514 80 L HA 0.144 4.489 4.340 0.009 0.000 0.280 80 L C 1.435 178.324 176.870 0.031 0.000 1.223 80 L CA 0.670 55.527 54.840 0.027 0.000 0.864 80 L CB 0.377 42.445 42.059 0.015 0.000 1.118 80 L HN 0.153 nan 8.230 nan 0.000 0.494 81 R N 2.341 122.867 120.500 0.043 0.000 2.807 81 R HA 0.363 4.708 4.340 0.009 0.000 0.276 81 R C 0.525 176.852 176.300 0.046 0.000 0.979 81 R CA -1.040 55.085 56.100 0.042 0.000 0.928 81 R CB 1.605 31.934 30.300 0.048 0.000 1.191 81 R HN 0.503 nan 8.270 nan 0.000 0.471 82 M N 0.833 120.456 119.600 0.037 0.000 2.267 82 M HA -0.131 4.354 4.480 0.009 0.000 0.263 82 M C 1.821 178.150 176.300 0.049 0.000 1.063 82 M CA 1.823 57.146 55.300 0.037 0.000 1.090 82 M CB -0.926 31.691 32.600 0.028 0.000 1.392 82 M HN 0.715 nan 8.290 nan 0.000 0.422 83 S N -0.706 115.025 115.700 0.052 0.000 2.515 83 S HA -0.097 4.379 4.470 0.009 0.000 0.231 83 S C 1.220 175.876 174.600 0.094 0.000 0.987 83 S CA 0.789 59.025 58.200 0.060 0.000 0.936 83 S CB -0.354 62.876 63.200 0.050 0.000 0.766 83 S HN 0.359 nan 8.310 nan 0.000 0.528 84 D N 2.325 122.794 120.400 0.115 0.000 2.312 84 D HA 0.248 4.893 4.640 0.009 0.000 0.211 84 D C 0.990 177.437 176.300 0.244 0.000 0.964 84 D CA 0.665 54.779 54.000 0.191 0.000 0.877 84 D CB -0.348 40.542 40.800 0.150 0.000 0.924 84 D HN 0.612 nan 8.370 nan 0.000 0.515 85 A N 0.164 123.075 122.820 0.152 0.000 2.483 85 A HA 0.502 4.827 4.320 0.009 0.000 0.238 85 A C 1.014 178.709 177.584 0.185 0.000 1.070 85 A CA 0.866 52.991 52.037 0.147 0.000 0.770 85 A CB 0.297 19.343 19.000 0.077 0.000 1.008 85 A HN 0.300 nan 8.150 nan 0.000 0.497 86 G N -0.139 108.783 108.800 0.203 0.000 2.350 86 G HA2 0.321 4.287 3.960 0.009 0.000 0.282 86 G HA3 0.321 4.287 3.960 0.009 0.000 0.282 86 G C -0.994 173.977 174.900 0.118 0.000 1.314 86 G CA -0.620 44.547 45.100 0.111 0.000 0.915 86 G HN 0.839 nan 8.290 nan 0.000 0.499 87 I N 1.040 121.555 120.570 -0.092 0.000 2.365 87 I HA 0.534 4.709 4.170 0.009 0.000 0.291 87 I C -0.469 175.374 176.117 -0.456 0.000 1.004 87 I CA -0.459 60.701 61.300 -0.234 0.000 1.311 87 I CB 0.947 38.768 38.000 -0.299 0.000 1.401 87 I HN 0.430 nan 8.210 nan 0.000 0.491 88 Y N 4.113 124.020 120.300 -0.656 0.000 2.662 88 Y HA 0.569 5.123 4.550 0.007 0.000 0.335 88 Y C -1.036 174.221 175.900 -1.072 0.000 1.066 88 Y CA -0.962 56.645 58.100 -0.821 0.000 1.116 88 Y CB 1.663 39.501 38.460 -1.036 0.000 1.308 88 Y HN 0.400 nan 8.280 nan 0.000 0.502 89 W N -0.373 120.663 121.300 -0.440 0.000 3.097 89 W HA 0.589 5.253 4.660 0.007 0.000 0.335 89 W C -1.503 175.024 176.519 0.014 0.000 1.114 89 W CA -0.756 56.498 57.345 -0.152 0.000 1.231 89 W CB 1.162 30.586 29.460 -0.060 0.000 1.388 89 W HN 0.347 nan 8.180 nan 0.000 0.485 90 c N 2.700 121.573 118.600 0.455 0.000 2.514 90 c HA 0.884 5.460 4.570 0.009 0.000 0.392 90 c C 0.927 175.158 174.090 0.234 0.000 1.294 90 c CA 0.116 56.746 56.329 0.501 0.000 1.957 90 c CB -0.508 42.212 42.510 0.349 0.000 2.541 90 c HN 0.798 nan 8.230 nan 0.000 0.569 91 G N 2.839 111.578 108.800 -0.102 0.000 2.660 91 G HA2 0.746 4.712 3.960 0.009 0.000 0.294 91 G HA3 0.746 4.712 3.960 0.009 0.000 0.294 91 G C -1.473 172.923 174.900 -0.841 0.000 1.369 91 G CA -0.403 44.228 45.100 -0.781 0.000 0.912 91 G HN 0.656 nan 8.290 nan 0.000 0.479 92 I N 1.150 121.412 120.570 -0.514 0.000 2.418 92 I HA 0.267 4.442 4.170 0.009 0.000 0.287 92 I C 0.013 176.124 176.117 -0.010 0.000 1.008 92 I CA -0.593 60.508 61.300 -0.333 0.000 1.104 92 I CB 2.327 39.998 38.000 -0.548 0.000 1.264 92 I HN 0.269 nan 8.210 nan 0.000 0.438 93 T N 6.945 121.629 114.554 0.217 0.000 2.814 93 T HA 0.336 4.692 4.350 0.009 0.000 0.297 93 T C -0.209 174.680 174.700 0.315 0.000 0.956 93 T CA -0.139 62.136 62.100 0.291 0.000 1.123 93 T CB 0.296 69.306 68.868 0.236 0.000 0.902 93 T HN 0.698 nan 8.240 nan 0.000 0.528 94 K N 0.910 121.461 120.400 0.251 0.000 2.579 94 K HA 0.630 4.955 4.320 0.009 0.000 0.284 94 K C -0.253 176.454 176.600 0.179 0.000 0.990 94 K CA -1.273 55.199 56.287 0.308 0.000 0.880 94 K CB 0.964 33.713 32.500 0.416 0.000 1.488 94 K HN 0.529 nan 8.250 nan 0.000 0.425 95 G N 0.449 109.345 108.800 0.161 0.000 2.334 95 G HA2 0.442 4.407 3.960 0.009 0.000 0.261 95 G HA3 0.442 4.407 3.960 0.009 0.000 0.261 95 G C 0.516 175.470 174.900 0.090 0.000 1.257 95 G CA 0.567 45.725 45.100 0.096 0.000 0.935 95 G HN 1.200 nan 8.290 nan 0.000 0.480 96 G N 1.154 109.988 108.800 0.057 0.000 2.500 96 G HA2 -0.133 3.832 3.960 0.009 0.000 0.209 96 G HA3 -0.133 3.832 3.960 0.009 0.000 0.209 96 G C -0.106 174.815 174.900 0.035 0.000 1.283 96 G CA -0.643 44.483 45.100 0.044 0.000 0.960 96 G HN 1.000 nan 8.290 nan 0.000 0.528 97 L N 1.781 123.020 121.223 0.026 0.000 2.530 97 L HA 0.205 4.551 4.340 0.009 0.000 0.273 97 L C 0.170 177.045 176.870 0.009 0.000 1.141 97 L CA -0.441 54.402 54.840 0.004 0.000 0.905 97 L CB 0.016 42.073 42.059 -0.004 0.000 1.202 97 L HN 0.406 nan 8.230 nan 0.000 0.473 98 D N 5.349 125.751 120.400 0.002 0.000 2.372 98 D HA 0.186 4.831 4.640 0.009 0.000 0.243 98 D C -2.136 174.108 176.300 -0.094 0.000 1.121 98 D CA -1.203 52.791 54.000 -0.012 0.000 0.898 98 D CB 0.671 41.531 40.800 0.100 0.000 1.202 98 D HN 0.224 nan 8.370 nan 0.000 0.428 99 P HA 0.238 nan 4.420 nan 0.000 0.276 99 P C -0.521 176.688 177.300 -0.152 0.000 1.230 99 P CA 0.109 63.043 63.100 -0.276 0.000 0.776 99 P CB 0.615 31.918 31.700 -0.661 0.000 0.888 100 M N 2.597 122.185 119.600 -0.020 0.000 2.520 100 M HA 0.502 4.988 4.480 0.009 0.000 0.283 100 M C -1.294 175.188 176.300 0.302 0.000 1.237 100 M CA -0.602 54.766 55.300 0.113 0.000 0.885 100 M CB 2.652 35.280 32.600 0.047 0.000 1.727 100 M HN 0.164 nan 8.290 nan 0.000 0.468 101 F N 2.122 122.227 119.950 0.259 0.000 2.562 101 F HA 0.474 5.006 4.527 0.008 0.000 0.319 101 F C -0.581 175.334 175.800 0.192 0.000 1.154 101 F CA -0.700 57.427 58.000 0.213 0.000 0.931 101 F CB 1.288 40.345 39.000 0.094 0.000 1.198 101 F HN 0.458 nan 8.300 nan 0.000 0.444 102 K N 5.634 125.661 120.400 -0.622 0.000 2.379 102 K HA 0.499 4.824 4.320 0.009 0.000 0.284 102 K C -1.576 174.591 176.600 -0.722 0.000 1.044 102 K CA -0.132 55.556 56.287 -0.998 0.000 0.974 102 K CB 0.705 32.558 32.500 -1.077 0.000 0.962 102 K HN 0.546 nan 8.250 nan 0.000 0.474 103 V N 4.108 123.752 119.914 -0.449 0.000 2.443 103 V HA 0.161 4.286 4.120 0.009 0.000 0.293 103 V C -0.427 175.593 176.094 -0.123 0.000 1.021 103 V CA -0.853 61.391 62.300 -0.094 0.000 0.848 103 V CB 1.873 33.836 31.823 0.233 0.000 0.998 103 V HN 0.814 nan 8.190 nan 0.000 0.424 104 T N 4.722 119.225 114.554 -0.085 0.000 2.743 104 T HA 0.449 4.805 4.350 0.009 0.000 0.293 104 T C -0.085 174.625 174.700 0.017 0.000 0.945 104 T CA -0.177 61.895 62.100 -0.046 0.000 1.030 104 T CB 1.260 70.088 68.868 -0.067 0.000 0.912 104 T HN 0.348 nan 8.240 nan 0.000 0.483 105 V N 5.754 125.703 119.914 0.058 0.000 2.394 105 V HA 0.351 4.477 4.120 0.009 0.000 0.282 105 V C 0.109 176.225 176.094 0.035 0.000 1.031 105 V CA -0.951 61.360 62.300 0.019 0.000 0.881 105 V CB 1.111 32.876 31.823 -0.096 0.000 0.982 105 V HN 0.781 nan 8.190 nan 0.000 0.451 106 N N 5.029 123.737 118.700 0.014 0.000 2.399 106 N HA 0.581 5.327 4.740 0.009 0.000 0.295 106 N C -1.112 174.406 175.510 0.013 0.000 1.048 106 N CA -0.523 52.536 53.050 0.016 0.000 0.886 106 N CB 2.523 41.014 38.487 0.007 0.000 1.185 106 N HN 0.356 nan 8.380 nan 0.000 0.487 107 I N 0.715 121.297 120.570 0.020 0.000 2.498 107 I HA 0.419 4.594 4.170 0.009 0.000 0.290 107 I C 0.668 176.793 176.117 0.014 0.000 1.032 107 I CA -0.717 60.593 61.300 0.017 0.000 1.073 107 I CB 1.316 39.333 38.000 0.029 0.000 1.251 107 I HN 0.412 nan 8.210 nan 0.000 0.426 108 G N 6.338 115.143 108.800 0.009 0.000 2.420 108 G HA2 0.768 4.733 3.960 0.009 0.000 0.331 108 G HA3 0.768 4.733 3.960 0.009 0.000 0.331 108 G C -2.999 171.905 174.900 0.008 0.000 1.168 108 G CA -1.320 43.784 45.100 0.007 0.000 0.936 108 G HN 0.264 nan 8.290 nan 0.000 0.479 109 P HA 0.420 nan 4.420 nan 0.000 0.274 109 P C 0.588 177.891 177.300 0.005 0.000 1.246 109 P CA 0.363 63.467 63.100 0.008 0.000 0.795 109 P CB 1.243 32.948 31.700 0.008 0.000 1.006 110 V N 0.000 119.917 119.914 0.006 0.000 2.409 110 V HA 0.000 4.125 4.120 0.009 0.000 0.244 110 V CA 0.000 62.303 62.300 0.004 0.000 1.235 110 V CB 0.000 31.825 31.823 0.003 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556