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 1spr_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.068 177.584 -0.860 0.000 1.274 2 A CA 0.000 51.790 52.037 -0.412 0.000 0.836 2 A CB 0.000 18.806 19.000 -0.324 0.000 0.831 3 E N -0.496 119.304 120.200 -0.668 0.000 3.287 3 E HA -0.496 nan 4.350 nan 0.000 0.405 3 E C 1.620 177.826 176.600 -0.657 0.000 1.541 3 E CA 1.764 57.868 56.400 -0.494 0.000 1.405 3 E CB -1.748 27.770 29.700 -0.303 0.000 1.576 3 E HN 0.268 8.313 8.360 -0.524 0.000 0.474 4 E N 1.317 121.225 120.200 -0.488 0.000 2.301 4 E HA -0.366 nan 4.350 nan 0.000 0.224 4 E C 0.260 176.756 176.600 -0.173 0.000 1.092 4 E CA 2.664 58.873 56.400 -0.319 0.000 0.913 4 E CB -0.361 29.235 29.700 -0.174 0.000 0.776 4 E HN 0.507 8.636 8.360 -0.385 0.000 0.465 5 W N -9.300 112.049 121.300 0.081 0.000 3.139 5 W HA 0.006 nan 4.660 nan 0.000 0.260 5 W C -0.475 176.233 176.519 0.315 0.000 1.312 5 W CA -2.669 54.754 57.345 0.130 0.000 1.606 5 W CB 0.067 29.594 29.460 0.112 0.000 1.118 5 W HN -0.948 6.581 8.180 -1.027 0.036 0.675 6 Y N 1.812 122.182 120.300 0.117 0.000 2.504 6 Y HA -0.071 nan 4.550 nan 0.000 0.351 6 Y C -0.973 174.989 175.900 0.103 0.000 0.988 6 Y CA -0.329 57.869 58.100 0.163 0.000 1.239 6 Y CB -0.327 38.029 38.460 -0.172 0.000 1.128 6 Y HN -0.157 7.853 8.280 -0.144 0.184 0.525 7 F N 7.254 126.975 119.950 -0.381 0.000 2.692 7 F HA 0.061 nan 4.527 nan 0.000 0.303 7 F C 0.486 176.005 175.800 -0.468 0.000 1.114 7 F CA 0.259 58.062 58.000 -0.328 0.000 1.361 7 F CB 0.020 38.930 39.000 -0.149 0.000 1.063 7 F HN 0.470 8.943 8.300 0.289 0.000 0.550 8 G N 0.460 108.716 108.800 -0.907 0.000 2.596 8 G HA2 -0.524 nan 3.960 nan 0.000 0.295 8 G HA3 -0.524 nan 3.960 nan 0.000 0.295 8 G C -1.743 173.076 174.900 -0.135 0.000 1.240 8 G CA 0.447 45.234 45.100 -0.521 0.000 0.985 8 G HN -0.636 6.409 8.290 -1.966 0.066 0.555 9 K N 3.618 124.006 120.400 -0.020 0.000 2.296 9 K HA 0.334 nan 4.320 nan 0.000 0.257 9 K C -0.400 176.210 176.600 0.017 0.000 1.088 9 K CA -1.484 54.816 56.287 0.021 0.000 0.980 9 K CB -0.275 32.247 32.500 0.038 0.000 1.430 9 K HN 0.062 8.304 8.250 -0.014 0.000 0.441 10 I N 1.321 121.906 120.570 0.024 0.000 2.863 10 I HA 0.547 nan 4.170 nan 0.000 0.311 10 I C -0.466 175.655 176.117 0.007 0.000 1.026 10 I CA -2.200 59.116 61.300 0.027 0.000 1.077 10 I CB 2.828 40.863 38.000 0.057 0.000 1.262 10 I HN -0.436 7.789 8.210 0.026 0.000 0.461 11 T N -3.674 110.878 114.554 -0.002 0.000 2.732 11 T HA 0.154 nan 4.350 nan 0.000 0.287 11 T C 0.907 175.581 174.700 -0.044 0.000 0.993 11 T CA -0.749 61.338 62.100 -0.022 0.000 0.966 11 T CB 1.566 70.423 68.868 -0.019 0.000 1.047 11 T HN -0.082 8.161 8.240 0.005 0.000 0.527 12 R N 2.075 122.525 120.500 -0.084 0.000 2.062 12 R HA -0.310 nan 4.340 nan 0.000 0.229 12 R C 1.674 177.940 176.300 -0.057 0.000 1.128 12 R CA 3.606 59.615 56.100 -0.151 0.000 0.960 12 R CB -0.092 30.061 30.300 -0.245 0.000 0.855 12 R HN 0.054 8.422 8.270 -0.080 -0.146 0.432 13 R N -1.866 118.612 120.500 -0.037 0.000 2.117 13 R HA -0.357 nan 4.340 nan 0.000 0.243 13 R C 2.255 178.555 176.300 -0.001 0.000 1.143 13 R CA 3.257 59.352 56.100 -0.009 0.000 0.968 13 R CB -0.476 29.816 30.300 -0.012 0.000 0.863 13 R HN 0.123 8.363 8.270 -0.049 0.000 0.444 14 E N -1.680 118.517 120.200 -0.004 0.000 2.051 14 E HA -0.183 nan 4.350 nan 0.000 0.189 14 E C 1.974 178.566 176.600 -0.013 0.000 0.979 14 E CA 2.411 58.811 56.400 -0.000 0.000 0.803 14 E CB -0.408 29.298 29.700 0.009 0.000 0.761 14 E HN -0.497 7.744 8.360 -0.011 0.113 0.451 15 S N 0.259 115.947 115.700 -0.019 0.000 2.365 15 S HA -0.442 nan 4.470 nan 0.000 0.225 15 S C 2.368 176.955 174.600 -0.022 0.000 1.039 15 S CA 3.476 61.647 58.200 -0.049 0.000 1.033 15 S CB -0.175 63.035 63.200 0.017 0.000 0.887 15 S HN -0.330 7.973 8.310 -0.012 0.000 0.447 16 E N 0.965 121.191 120.200 0.042 0.000 2.153 16 E HA -0.342 nan 4.350 nan 0.000 0.194 16 E C 2.230 178.826 176.600 -0.006 0.000 0.988 16 E CA 2.562 58.977 56.400 0.024 0.000 0.811 16 E CB -0.472 29.260 29.700 0.053 0.000 0.746 16 E HN -0.386 8.015 8.360 0.069 0.000 0.466 17 R N -0.281 120.216 120.500 -0.005 0.000 2.092 17 R HA -0.249 nan 4.340 nan 0.000 0.231 17 R C 1.683 177.975 176.300 -0.015 0.000 1.119 17 R CA 2.807 58.904 56.100 -0.005 0.000 0.970 17 R CB -0.123 30.177 30.300 0.000 0.000 0.864 17 R HN -0.725 7.447 8.270 -0.001 0.097 0.440 18 L N -3.150 118.054 121.223 -0.032 0.000 2.109 18 L HA -0.179 nan 4.340 nan 0.000 0.207 18 L C 2.618 179.447 176.870 -0.069 0.000 1.086 18 L CA 2.518 57.328 54.840 -0.049 0.000 0.760 18 L CB 0.186 42.185 42.059 -0.100 0.000 0.910 18 L HN -0.023 8.167 8.230 -0.037 0.018 0.437 19 L N -1.770 119.405 121.223 -0.079 0.000 2.341 19 L HA -0.127 nan 4.340 nan 0.000 0.214 19 L C 1.158 178.006 176.870 -0.037 0.000 1.115 19 L CA 1.144 55.940 54.840 -0.075 0.000 0.820 19 L CB -0.406 41.601 42.059 -0.086 0.000 0.944 19 L HN -0.245 7.830 8.230 -0.070 0.113 0.452 20 L N -2.972 118.236 121.223 -0.025 0.000 2.627 20 L HA 0.018 nan 4.340 nan 0.000 0.232 20 L C -0.142 176.727 176.870 -0.002 0.000 1.150 20 L CA -1.142 53.694 54.840 -0.008 0.000 0.917 20 L CB -0.226 41.829 42.059 -0.005 0.000 1.104 20 L HN -0.420 7.756 8.230 -0.027 0.037 0.445 21 N N 1.815 120.511 118.700 -0.007 0.000 2.411 21 N HA -0.010 nan 4.740 nan 0.000 0.261 21 N C -0.239 175.270 175.510 -0.000 0.000 1.248 21 N CA -1.310 51.739 53.050 -0.002 0.000 0.885 21 N CB 0.510 38.995 38.487 -0.003 0.000 1.062 21 N HN -0.711 7.579 8.380 -0.016 0.081 0.471 22 P HA -0.119 nan 4.420 nan 0.000 0.219 22 P C 0.315 177.610 177.300 -0.007 0.000 1.146 22 P CA 2.104 65.205 63.100 0.003 0.000 0.808 22 P CB 0.090 31.793 31.700 0.006 0.000 0.779 23 E N -2.033 118.163 120.200 -0.007 0.000 2.267 23 E HA -0.237 nan 4.350 nan 0.000 0.197 23 E C 0.393 176.983 176.600 -0.016 0.000 0.998 23 E CA 1.531 57.925 56.400 -0.011 0.000 0.830 23 E CB -0.054 29.643 29.700 -0.005 0.000 0.751 23 E HN -0.364 8.230 8.360 -0.003 -0.237 0.491 24 N N 1.015 119.706 118.700 -0.016 0.000 2.475 24 N HA 0.047 nan 4.740 nan 0.000 0.267 24 N C -1.978 173.509 175.510 -0.038 0.000 1.169 24 N CA -1.067 51.971 53.050 -0.020 0.000 0.947 24 N CB -0.125 38.353 38.487 -0.015 0.000 1.061 24 N HN -0.536 7.787 8.380 -0.012 0.051 0.466 25 P HA 0.196 nan 4.420 nan 0.000 0.276 25 P C -1.020 176.231 177.300 -0.081 0.000 1.244 25 P CA -0.807 62.247 63.100 -0.077 0.000 0.801 25 P CB 1.256 32.922 31.700 -0.056 0.000 1.006 26 R N -0.580 119.828 120.500 -0.155 0.000 2.697 26 R HA -0.469 nan 4.340 nan 0.000 0.265 26 R C 0.969 177.137 176.300 -0.219 0.000 1.009 26 R CA 1.754 57.724 56.100 -0.217 0.000 1.099 26 R CB 0.246 30.328 30.300 -0.364 0.000 0.965 26 R HN 0.256 8.410 8.270 -0.195 0.000 0.428 27 G N 4.483 113.201 108.800 -0.136 0.000 2.162 27 G HA2 -0.483 nan 3.960 nan 0.000 0.260 27 G HA3 -0.483 nan 3.960 nan 0.000 0.260 27 G C -0.328 174.684 174.900 0.187 0.000 0.976 27 G CA 0.287 45.446 45.100 0.099 0.000 0.655 27 G HN 0.542 8.755 8.290 -0.128 0.000 0.533 28 T N 4.018 118.645 114.554 0.122 0.000 2.930 28 T HA 0.427 nan 4.350 nan 0.000 0.306 28 T C -1.378 173.440 174.700 0.197 0.000 1.045 28 T CA 2.622 64.808 62.100 0.143 0.000 1.134 28 T CB 0.149 69.034 68.868 0.029 0.000 0.961 28 T HN -0.631 7.584 8.240 0.046 0.053 0.545 29 F N 0.664 120.617 119.950 0.005 0.000 2.685 29 F HA 1.148 nan 4.527 nan 0.000 0.315 29 F C -3.201 172.597 175.800 -0.003 0.000 1.126 29 F CA -2.375 55.620 58.000 -0.009 0.000 0.950 29 F CB 3.387 42.386 39.000 -0.002 0.000 1.360 29 F HN 0.396 8.602 8.300 -0.157 0.000 0.469 30 L N -6.465 114.772 121.223 0.023 0.000 2.582 30 L HA 0.740 nan 4.340 nan 0.000 0.257 30 L C -2.291 174.712 176.870 0.223 0.000 0.974 30 L CA -0.738 54.090 54.840 -0.020 0.000 0.851 30 L CB 3.468 45.210 42.059 -0.528 0.000 1.424 30 L HN 0.372 8.725 8.230 0.205 0.000 0.412 31 V N 0.503 120.640 119.914 0.371 0.000 2.384 31 V HA 0.695 nan 4.120 nan 0.000 0.287 31 V C -1.278 174.989 176.094 0.288 0.000 1.020 31 V CA -1.038 61.484 62.300 0.371 0.000 0.850 31 V CB 0.430 32.558 31.823 0.509 0.000 0.987 31 V HN 0.872 9.259 8.190 0.514 0.111 0.436 32 R N 4.970 125.610 120.500 0.233 0.000 2.902 32 R HA 0.829 nan 4.340 nan 0.000 0.258 32 R C -1.066 175.442 176.300 0.346 0.000 1.071 32 R CA -2.966 53.234 56.100 0.167 0.000 1.024 32 R CB 2.620 32.977 30.300 0.094 0.000 1.184 32 R HN 0.972 9.385 8.270 0.238 0.000 0.492 33 E N 0.849 121.217 120.200 0.280 0.000 2.313 33 E HA 0.002 nan 4.350 nan 0.000 0.276 33 E C -0.401 176.259 176.600 0.101 0.000 1.031 33 E CA -0.217 56.329 56.400 0.244 0.000 0.857 33 E CB 0.851 30.647 29.700 0.159 0.000 1.040 33 E HN -0.195 8.258 8.360 0.156 0.000 0.408 34 S N 4.723 120.440 115.700 0.029 0.000 2.560 34 S HA -0.124 nan 4.470 nan 0.000 0.284 34 S C -0.368 174.228 174.600 -0.007 0.000 1.327 34 S CA 0.713 58.917 58.200 0.007 0.000 1.055 34 S CB 0.572 63.765 63.200 -0.013 0.000 0.868 34 S HN 0.305 8.478 8.310 -0.022 0.123 0.506 35 E N 2.082 122.276 120.200 -0.011 0.000 2.933 35 E HA 0.040 nan 4.350 nan 0.000 0.301 35 E C 2.074 178.664 176.600 -0.017 0.000 0.836 35 E CA 0.813 57.205 56.400 -0.014 0.000 1.213 35 E CB -0.492 29.197 29.700 -0.018 0.000 2.349 35 E HN 0.197 8.548 8.360 -0.015 0.000 0.558 36 T N 2.345 116.886 114.554 -0.023 0.000 2.684 36 T HA -0.274 nan 4.350 nan 0.000 0.267 36 T C 1.846 176.538 174.700 -0.014 0.000 1.032 36 T CA 3.785 65.873 62.100 -0.019 0.000 1.155 36 T CB -0.444 68.409 68.868 -0.026 0.000 0.857 36 T HN 0.011 8.234 8.240 -0.030 0.000 0.457 37 T N -1.319 113.228 114.554 -0.013 0.000 3.067 37 T HA 0.056 nan 4.350 nan 0.000 0.257 37 T C -0.559 174.135 174.700 -0.010 0.000 1.105 37 T CA 0.532 62.628 62.100 -0.007 0.000 1.104 37 T CB -0.072 68.795 68.868 -0.002 0.000 0.925 37 T HN -0.039 8.178 8.240 -0.016 0.013 0.498 38 K N -1.663 118.727 120.400 -0.017 0.000 7.487 38 K HA -0.401 nan 4.320 nan 0.000 0.616 38 K C 0.179 176.759 176.600 -0.034 0.000 2.591 38 K CA 0.399 56.673 56.287 -0.023 0.000 1.991 38 K CB -0.965 31.526 32.500 -0.014 0.000 2.106 38 K HN -0.332 7.820 8.250 -0.017 0.088 0.261 39 G N 0.955 109.722 108.800 -0.054 0.000 2.308 39 G HA2 -0.463 nan 3.960 nan 0.000 0.221 39 G HA3 -0.463 nan 3.960 nan 0.000 0.221 39 G C -1.596 173.214 174.900 -0.149 0.000 1.032 39 G CA 0.048 45.107 45.100 -0.068 0.000 0.623 39 G HN 0.904 9.163 8.290 -0.053 0.000 0.506 40 A N 0.388 123.087 122.820 -0.203 0.000 3.978 40 A HA 0.638 nan 4.320 nan 0.000 0.159 40 A C -1.968 175.265 177.584 -0.585 0.000 0.922 40 A CA -1.078 50.738 52.037 -0.369 0.000 0.937 40 A CB 1.878 20.843 19.000 -0.058 0.000 1.509 40 A HN -0.562 7.433 8.150 -0.132 0.075 0.739 41 Y N -4.337 116.035 120.300 0.120 0.000 2.633 41 Y HA 0.704 nan 4.550 nan 0.000 0.339 41 Y C -0.958 174.994 175.900 0.087 0.000 1.045 41 Y CA -1.623 56.544 58.100 0.112 0.000 1.098 41 Y CB 4.383 42.898 38.460 0.092 0.000 1.296 41 Y HN -0.533 7.798 8.280 0.085 0.000 0.494 42 C N -0.854 118.627 119.300 0.300 0.000 2.686 42 C HA 0.646 nan 4.460 nan 0.000 0.318 42 C C -2.121 172.995 174.990 0.211 0.000 1.160 42 C CA -0.518 58.623 59.018 0.205 0.000 1.396 42 C CB 3.373 31.203 27.740 0.150 0.000 1.924 42 C HN 0.827 9.291 8.230 0.389 0.000 0.471 43 L N 3.449 124.790 121.223 0.197 0.000 2.282 43 L HA 0.638 nan 4.340 nan 0.000 0.288 43 L C -2.191 174.808 176.870 0.214 0.000 1.033 43 L CA -1.035 53.921 54.840 0.193 0.000 0.807 43 L CB 2.239 44.375 42.059 0.128 0.000 1.209 43 L HN 0.751 9.102 8.230 0.203 0.000 0.423 44 S N 7.131 122.934 115.700 0.171 0.000 2.473 44 S HA 0.712 nan 4.470 nan 0.000 0.307 44 S C -2.506 172.131 174.600 0.063 0.000 1.094 44 S CA -1.014 57.227 58.200 0.069 0.000 1.070 44 S CB 1.822 65.079 63.200 0.095 0.000 1.019 44 S HN 0.596 9.010 8.310 0.172 0.000 0.480 45 V N 3.499 123.414 119.914 0.003 0.000 2.733 45 V HA 0.633 nan 4.120 nan 0.000 0.306 45 V C -2.222 173.875 176.094 0.005 0.000 1.084 45 V CA -2.017 60.331 62.300 0.079 0.000 0.905 45 V CB 4.238 36.167 31.823 0.176 0.000 1.010 45 V HN 0.570 8.684 8.190 -0.126 0.000 0.424 46 S N 8.151 123.861 115.700 0.018 0.000 2.455 46 S HA 0.474 nan 4.470 nan 0.000 0.278 46 S C -1.086 173.523 174.600 0.015 0.000 1.216 46 S CA -0.432 57.766 58.200 -0.003 0.000 1.055 46 S CB -0.032 63.168 63.200 -0.000 0.000 0.939 46 S HN 0.754 8.986 8.310 0.046 0.105 0.494 47 D N 5.277 125.688 120.400 0.018 0.000 2.549 47 D HA 0.331 nan 4.640 nan 0.000 0.270 47 D C -2.205 174.168 176.300 0.121 0.000 1.181 47 D CA -1.000 53.027 54.000 0.045 0.000 1.070 47 D CB 3.434 44.257 40.800 0.037 0.000 1.154 47 D HN 0.447 8.812 8.370 -0.009 0.000 0.602 48 F N -1.378 118.538 119.950 -0.057 0.000 2.615 48 F HA 0.243 nan 4.527 nan 0.000 0.312 48 F C -2.742 173.042 175.800 -0.028 0.000 1.119 48 F CA -1.091 56.881 58.000 -0.047 0.000 0.979 48 F CB 4.160 43.123 39.000 -0.062 0.000 1.266 48 F HN 0.036 8.421 8.300 0.142 0.000 0.444 49 D N 3.651 123.637 120.400 -0.691 0.000 2.596 49 D HA 0.175 nan 4.640 nan 0.000 0.262 49 D C -0.974 174.885 176.300 -0.736 0.000 1.210 49 D CA -1.543 52.169 54.000 -0.481 0.000 0.873 49 D CB 2.263 42.936 40.800 -0.212 0.000 1.408 49 D HN -0.100 7.739 8.370 -0.886 0.000 0.441 50 N N -0.949 117.539 118.700 -0.353 0.000 2.106 50 N HA -0.279 nan 4.740 nan 0.000 0.188 50 N C 0.472 175.855 175.510 -0.212 0.000 1.029 50 N CA 3.108 56.012 53.050 -0.243 0.000 0.848 50 N CB -0.199 38.240 38.487 -0.080 0.000 1.007 50 N HN 0.417 8.680 8.380 -0.194 0.000 0.423 51 A N -0.460 122.262 122.820 -0.164 0.000 1.845 51 A HA -0.149 nan 4.320 nan 0.000 0.215 51 A C 0.892 178.393 177.584 -0.139 0.000 1.195 51 A CA 2.105 54.070 52.037 -0.120 0.000 0.616 51 A CB -0.119 18.828 19.000 -0.087 0.000 0.832 51 A HN 0.123 8.182 8.150 -0.152 0.000 0.443 52 K N -2.293 118.003 120.400 -0.172 0.000 2.186 52 K HA -0.011 nan 4.320 nan 0.000 0.202 52 K C 0.926 177.406 176.600 -0.201 0.000 1.052 52 K CA -0.794 55.400 56.287 -0.154 0.000 0.965 52 K CB 1.091 33.514 32.500 -0.128 0.000 0.746 52 K HN -0.353 8.155 8.250 -0.190 -0.372 0.457 53 G N -1.223 107.349 108.800 -0.380 0.000 2.527 53 G HA2 -0.351 nan 3.960 nan 0.000 0.227 53 G HA3 -0.351 nan 3.960 nan 0.000 0.227 53 G C -1.359 173.368 174.900 -0.288 0.000 1.291 53 G CA -0.551 44.275 45.100 -0.456 0.000 0.904 53 G HN -0.362 7.682 8.290 -0.473 -0.038 0.577 54 L N 2.989 124.246 121.223 0.055 0.000 2.477 54 L HA -0.031 nan 4.340 nan 0.000 0.272 54 L C -1.273 175.604 176.870 0.012 0.000 1.157 54 L CA 0.549 55.470 54.840 0.134 0.000 0.889 54 L CB 0.169 42.323 42.059 0.159 0.000 1.158 54 L HN 0.203 8.509 8.230 0.127 0.000 0.473 55 N N 5.089 123.782 118.700 -0.011 0.000 2.331 55 N HA 0.165 nan 4.740 nan 0.000 0.280 55 N C -2.314 173.155 175.510 -0.069 0.000 1.155 55 N CA -0.799 52.223 53.050 -0.047 0.000 0.822 55 N CB 3.224 41.671 38.487 -0.067 0.000 1.619 55 N HN -0.264 8.123 8.380 0.012 0.000 0.476 56 V N -0.647 119.199 119.914 -0.114 0.000 2.481 56 V HA 0.328 nan 4.120 nan 0.000 0.286 56 V C -0.483 175.397 176.094 -0.357 0.000 1.042 56 V CA -0.719 61.449 62.300 -0.220 0.000 0.928 56 V CB 0.550 32.238 31.823 -0.226 0.000 0.986 56 V HN 0.318 8.452 8.190 -0.094 0.000 0.462 57 K N 5.189 125.347 120.400 -0.403 0.000 2.221 57 K HA 0.435 nan 4.320 nan 0.000 0.258 57 K C -1.249 174.925 176.600 -0.710 0.000 0.944 57 K CA -2.580 53.402 56.287 -0.509 0.000 0.823 57 K CB 1.773 34.011 32.500 -0.437 0.000 1.113 57 K HN 0.462 8.536 8.250 -0.293 0.000 0.431 58 H N 2.110 120.941 119.070 -0.399 0.000 2.476 58 H HA 0.430 nan 4.556 nan 0.000 0.328 58 H C -0.707 174.340 175.328 -0.469 0.000 1.073 58 H CA -0.782 55.087 56.048 -0.298 0.000 1.229 58 H CB 1.062 30.734 29.762 -0.151 0.000 1.432 58 H HN 0.323 8.341 8.280 -0.436 0.000 0.477 59 Y N 3.157 123.507 120.300 0.084 0.000 2.331 59 Y HA 0.128 nan 4.550 nan 0.000 0.334 59 Y C -1.227 174.698 175.900 0.042 0.000 0.960 59 Y CA -1.470 56.649 58.100 0.031 0.000 1.130 59 Y CB 2.168 40.605 38.460 -0.039 0.000 1.164 59 Y HN 0.892 9.153 8.280 0.134 0.099 0.458 60 K N 4.450 124.951 120.400 0.168 0.000 2.383 60 K HA 0.013 nan 4.320 nan 0.000 0.286 60 K C -0.333 176.316 176.600 0.082 0.000 1.051 60 K CA 0.373 56.723 56.287 0.106 0.000 0.974 60 K CB 0.056 32.592 32.500 0.060 0.000 0.968 60 K HN 0.545 8.888 8.250 0.155 0.000 0.475 61 I N 7.829 128.458 120.570 0.097 0.000 2.260 61 I HA -0.036 nan 4.170 nan 0.000 0.297 61 I C -0.869 175.282 176.117 0.058 0.000 1.143 61 I CA -0.526 60.824 61.300 0.083 0.000 1.271 61 I CB -1.041 37.036 38.000 0.129 0.000 1.461 61 I HN 0.248 8.438 8.210 0.139 0.103 0.530 62 R N 6.490 126.863 120.500 -0.212 0.000 2.747 62 R HA 0.003 nan 4.340 nan 0.000 0.278 62 R C -1.469 174.715 176.300 -0.193 0.000 1.153 62 R CA -0.045 55.864 56.100 -0.319 0.000 1.206 62 R CB 1.216 31.103 30.300 -0.689 0.000 1.161 62 R HN -0.349 7.714 8.270 -0.345 0.000 0.589 63 K N -0.933 119.429 120.400 -0.063 0.000 2.501 63 K HA 0.304 nan 4.320 nan 0.000 0.252 63 K C -1.366 175.299 176.600 0.109 0.000 0.934 63 K CA -1.053 55.241 56.287 0.012 0.000 0.797 63 K CB 2.189 34.658 32.500 -0.052 0.000 1.270 63 K HN 0.054 8.273 8.250 -0.051 0.000 0.431 64 L N 4.859 126.159 121.223 0.128 0.000 2.312 64 L HA 0.220 nan 4.340 nan 0.000 0.281 64 L C 0.178 177.047 176.870 -0.002 0.000 1.070 64 L CA -1.228 53.669 54.840 0.094 0.000 0.805 64 L CB -0.058 42.038 42.059 0.061 0.000 1.174 64 L HN 0.578 8.867 8.230 0.098 0.000 0.434 65 D N 2.622 123.024 120.400 0.003 0.000 2.228 65 D HA -0.285 nan 4.640 nan 0.000 0.203 65 D C 0.726 177.009 176.300 -0.028 0.000 0.988 65 D CA 2.651 56.641 54.000 -0.016 0.000 0.864 65 D CB 0.138 40.935 40.800 -0.005 0.000 0.928 65 D HN 0.582 8.966 8.370 0.023 0.000 0.469 66 S N -0.520 115.164 115.700 -0.026 0.000 4.085 66 S HA 0.114 nan 4.470 nan 0.000 0.189 66 S C 0.822 175.392 174.600 -0.050 0.000 1.392 66 S CA -0.498 57.682 58.200 -0.034 0.000 0.972 66 S CB -1.531 61.649 63.200 -0.032 0.000 1.482 66 S HN -0.162 8.114 8.310 -0.014 0.026 0.446 67 G N 2.938 111.696 108.800 -0.069 0.000 3.718 67 G HA2 -0.450 nan 3.960 nan 0.000 0.224 67 G HA3 -0.450 nan 3.960 nan 0.000 0.224 67 G C -0.294 174.493 174.900 -0.189 0.000 1.328 67 G CA 1.032 46.070 45.100 -0.102 0.000 0.974 67 G HN 0.065 8.228 8.290 -0.061 0.090 0.579 68 G N -0.020 108.697 108.800 -0.138 0.000 2.461 68 G HA2 0.504 nan 3.960 nan 0.000 0.329 68 G HA3 0.504 nan 3.960 nan 0.000 0.329 68 G C -1.567 173.273 174.900 -0.099 0.000 1.170 68 G CA -1.481 43.529 45.100 -0.151 0.000 0.935 68 G HN -0.573 7.615 8.290 -0.080 0.055 0.492 69 F N -0.268 119.806 119.950 0.206 0.000 2.382 69 F HA 0.487 nan 4.527 nan 0.000 0.331 69 F C -0.740 175.279 175.800 0.364 0.000 1.121 69 F CA -0.095 58.048 58.000 0.240 0.000 1.183 69 F CB 1.360 40.500 39.000 0.234 0.000 1.207 69 F HN 0.215 8.582 8.300 0.112 0.000 0.555 70 Y N -5.235 115.313 120.300 0.413 0.000 2.558 70 Y HA 0.332 nan 4.550 nan 0.000 0.333 70 Y C -2.326 173.742 175.900 0.280 0.000 1.125 70 Y CA -0.918 57.371 58.100 0.316 0.000 1.039 70 Y CB 1.766 40.311 38.460 0.143 0.000 1.331 70 Y HN 0.205 8.605 8.280 0.201 0.000 0.456 71 I N -0.229 120.572 120.570 0.386 0.000 3.039 71 I HA 0.064 nan 4.170 nan 0.000 0.270 71 I C 0.172 176.477 176.117 0.313 0.000 1.150 71 I CA 0.859 62.283 61.300 0.207 0.000 1.448 71 I CB 1.159 39.173 38.000 0.023 0.000 1.197 71 I HN 0.546 9.069 8.210 0.522 0.000 0.450 72 T N -2.857 111.902 114.554 0.342 0.000 2.938 72 T HA 0.268 nan 4.350 nan 0.000 0.285 72 T C 0.835 175.649 174.700 0.189 0.000 1.028 72 T CA -1.669 60.575 62.100 0.240 0.000 1.005 72 T CB 2.066 71.034 68.868 0.168 0.000 1.157 72 T HN -0.396 8.078 8.240 0.389 0.000 0.550 73 S N -0.622 115.121 115.700 0.072 0.000 2.701 73 S HA 0.014 nan 4.470 nan 0.000 0.220 73 S C 0.435 175.006 174.600 -0.049 0.000 0.954 73 S CA 2.033 60.207 58.200 -0.044 0.000 0.936 73 S CB -0.893 62.290 63.200 -0.029 0.000 0.777 73 S HN 0.365 8.729 8.310 0.090 0.000 0.518 74 R N 0.213 120.705 120.500 -0.014 0.000 2.195 74 R HA 0.127 nan 4.340 nan 0.000 0.197 74 R C -0.117 176.109 176.300 -0.124 0.000 0.990 74 R CA 0.994 57.069 56.100 -0.042 0.000 1.048 74 R CB 1.361 31.670 30.300 0.015 0.000 0.997 74 R HN -0.173 8.040 8.270 0.040 0.082 0.502 75 T N -1.757 112.689 114.554 -0.179 0.000 2.868 75 T HA 0.353 nan 4.350 nan 0.000 0.306 75 T C -2.422 171.976 174.700 -0.505 0.000 1.224 75 T CA -1.027 60.810 62.100 -0.437 0.000 1.012 75 T CB 2.039 70.436 68.868 -0.787 0.000 1.221 75 T HN -0.582 7.613 8.240 -0.075 0.000 0.499 76 Q N -1.291 118.098 119.800 -0.686 0.000 2.413 76 Q HA 0.711 nan 4.340 nan 0.000 0.276 76 Q C -1.175 174.348 176.000 -0.795 0.000 1.099 76 Q CA -1.575 53.961 55.803 -0.445 0.000 0.814 76 Q CB 2.607 31.225 28.738 -0.201 0.000 1.379 76 Q HN 0.193 8.040 8.270 -0.706 0.000 0.436 77 F N -0.272 119.727 119.950 0.082 0.000 2.565 77 F HA 0.339 nan 4.527 nan 0.000 0.313 77 F C 0.147 176.050 175.800 0.172 0.000 1.091 77 F CA -1.166 56.883 58.000 0.081 0.000 0.915 77 F CB 3.728 42.777 39.000 0.083 0.000 1.208 77 F HN 0.643 8.944 8.300 0.165 0.097 0.453 78 S N 1.881 117.738 115.700 0.261 0.000 2.522 78 S HA -0.053 nan 4.470 nan 0.000 0.227 78 S C 0.115 174.928 174.600 0.355 0.000 0.986 78 S CA 1.790 60.119 58.200 0.215 0.000 0.929 78 S CB 0.385 63.660 63.200 0.125 0.000 0.769 78 S HN 0.242 8.893 8.310 0.214 -0.213 0.529 79 S N -0.131 115.818 115.700 0.415 0.000 2.579 79 S HA 0.168 nan 4.470 nan 0.000 0.272 79 S C -0.620 174.053 174.600 0.122 0.000 1.141 79 S CA -0.651 57.757 58.200 0.346 0.000 0.843 79 S CB 2.792 66.114 63.200 0.203 0.000 1.122 79 S HN -0.883 7.626 8.310 0.398 0.040 0.468 80 L N 2.333 123.460 121.223 -0.160 0.000 2.042 80 L HA -0.431 nan 4.340 nan 0.000 0.210 80 L C 1.583 178.317 176.870 -0.227 0.000 1.076 80 L CA 3.780 58.414 54.840 -0.344 0.000 0.749 80 L CB -0.401 41.439 42.059 -0.365 0.000 0.893 80 L HN 0.679 8.830 8.230 -0.131 0.000 0.432 81 Q N -2.621 117.209 119.800 0.050 0.000 2.096 81 Q HA -0.349 nan 4.340 nan 0.000 0.204 81 Q C 2.583 178.582 176.000 -0.002 0.000 0.982 81 Q CA 3.303 59.205 55.803 0.164 0.000 0.850 81 Q CB -1.045 27.823 28.738 0.216 0.000 0.901 81 Q HN 0.344 8.653 8.270 0.093 0.016 0.422 82 Q N -0.348 119.453 119.800 0.002 0.000 2.123 82 Q HA -0.255 nan 4.340 nan 0.000 0.199 82 Q C 2.307 178.155 176.000 -0.254 0.000 0.966 82 Q CA 2.604 58.413 55.803 0.010 0.000 0.845 82 Q CB 0.021 28.862 28.738 0.172 0.000 0.907 82 Q HN -0.599 7.598 8.270 0.048 0.103 0.439 83 L N -0.217 120.681 121.223 -0.541 0.000 2.017 83 L HA -0.340 nan 4.340 nan 0.000 0.208 83 L C 1.793 178.277 176.870 -0.644 0.000 1.073 83 L CA 3.365 57.537 54.840 -1.114 0.000 0.745 83 L CB 0.055 41.657 42.059 -0.762 0.000 0.894 83 L HN -0.319 7.644 8.230 -0.312 0.080 0.432 84 V N -1.743 117.844 119.914 -0.545 0.000 2.490 84 V HA -0.499 nan 4.120 nan 0.000 0.250 84 V C 1.484 177.358 176.094 -0.367 0.000 1.061 84 V CA 3.989 65.944 62.300 -0.576 0.000 1.064 84 V CB -1.123 30.141 31.823 -0.931 0.000 0.670 84 V HN 0.046 7.908 8.190 -0.547 0.000 0.461 85 A N -0.949 121.725 122.820 -0.242 0.000 1.930 85 A HA -0.214 nan 4.320 nan 0.000 0.215 85 A C 1.800 179.315 177.584 -0.114 0.000 1.176 85 A CA 2.874 54.840 52.037 -0.120 0.000 0.632 85 A CB -0.538 18.443 19.000 -0.032 0.000 0.819 85 A HN -0.596 7.365 8.150 -0.259 0.033 0.445 86 Y N 0.203 120.325 120.300 -0.297 0.000 2.133 86 Y HA -0.419 nan 4.550 nan 0.000 0.287 86 Y C 2.285 178.026 175.900 -0.266 0.000 1.134 86 Y CA 4.070 62.015 58.100 -0.260 0.000 1.133 86 Y CB 0.463 38.682 38.460 -0.402 0.000 0.987 86 Y HN -0.533 7.640 8.280 -0.178 0.000 0.502 87 Y N -3.769 116.497 120.300 -0.056 0.000 2.616 87 Y HA -0.215 nan 4.550 nan 0.000 0.296 87 Y C 1.884 177.615 175.900 -0.281 0.000 1.154 87 Y CA 2.068 60.071 58.100 -0.161 0.000 1.325 87 Y CB -1.370 36.947 38.460 -0.239 0.000 1.007 87 Y HN -0.189 7.909 8.280 -0.304 0.000 0.542 88 S N 0.033 115.619 115.700 -0.190 0.000 2.436 88 S HA -0.158 nan 4.470 nan 0.000 0.228 88 S C 1.074 175.543 174.600 -0.219 0.000 1.014 88 S CA 3.764 61.846 58.200 -0.196 0.000 0.950 88 S CB -0.455 62.651 63.200 -0.157 0.000 0.784 88 S HN -0.213 7.811 8.310 -0.201 0.165 0.504 89 K N -1.845 118.351 120.400 -0.339 0.000 2.361 89 K HA 0.093 nan 4.320 nan 0.000 0.194 89 K C -0.078 176.019 176.600 -0.838 0.000 1.032 89 K CA 0.101 56.046 56.287 -0.570 0.000 1.048 89 K CB 1.371 33.441 32.500 -0.717 0.000 0.842 89 K HN -0.468 7.437 8.250 -0.325 0.149 0.526 90 H N -1.462 117.451 119.070 -0.263 0.000 3.038 90 H HA 0.162 nan 4.556 nan 0.000 0.362 90 H C -1.271 174.018 175.328 -0.065 0.000 1.167 90 H CA -0.481 55.438 56.048 -0.214 0.000 1.197 90 H CB 2.832 32.395 29.762 -0.331 0.000 1.840 90 H HN -0.729 7.264 8.280 -0.271 0.124 0.540 91 A N 2.511 125.366 122.820 0.058 0.000 1.854 91 A HA -0.168 nan 4.320 nan 0.000 0.214 91 A C -0.135 177.556 177.584 0.178 0.000 1.192 91 A CA 1.658 53.722 52.037 0.046 0.000 0.611 91 A CB 0.277 19.258 19.000 -0.031 0.000 0.832 91 A HN 0.433 8.590 8.150 0.011 0.000 0.442 92 D N -4.335 116.170 120.400 0.175 0.000 2.704 92 D HA -0.309 nan 4.640 nan 0.000 0.232 92 D C -0.221 176.195 176.300 0.194 0.000 1.183 92 D CA 0.788 54.917 54.000 0.215 0.000 0.647 92 D CB -0.955 40.059 40.800 0.357 0.000 1.013 92 D HN 0.135 8.578 8.370 0.121 0.000 0.415 93 G N -4.637 104.213 108.800 0.082 0.000 2.339 93 G HA2 -0.357 nan 3.960 nan 0.000 0.209 93 G HA3 -0.357 nan 3.960 nan 0.000 0.209 93 G C -0.371 174.498 174.900 -0.052 0.000 1.015 93 G CA -0.272 44.848 45.100 0.033 0.000 0.635 93 G HN -0.226 8.103 8.290 0.065 0.000 0.499 94 L N 0.375 121.500 121.223 -0.163 0.000 2.472 94 L HA 0.052 nan 4.340 nan 0.000 0.260 94 L C 1.827 178.665 176.870 -0.053 0.000 1.209 94 L CA -0.124 54.536 54.840 -0.301 0.000 0.817 94 L CB 0.552 42.310 42.059 -0.502 0.000 1.106 94 L HN -0.489 7.513 8.230 -0.114 0.159 0.479 95 C N -1.138 118.205 119.300 0.071 0.000 2.432 95 C HA -0.145 nan 4.460 nan 0.000 0.282 95 C C -0.905 174.188 174.990 0.172 0.000 1.388 95 C CA 0.691 59.797 59.018 0.147 0.000 1.777 95 C CB -0.130 27.730 27.740 0.199 0.000 1.882 95 C HN 0.317 8.614 8.230 0.112 0.000 0.520 96 H N -3.267 115.809 119.070 0.011 0.000 3.005 96 H HA 0.120 nan 4.556 nan 0.000 0.311 96 H C -2.090 173.222 175.328 -0.027 0.000 1.366 96 H CA -1.169 54.884 56.048 0.009 0.000 1.210 96 H CB 1.878 31.660 29.762 0.032 0.000 1.894 96 H HN -0.815 7.460 8.280 0.076 0.051 0.520 97 R N 1.158 121.463 120.500 -0.325 0.000 2.707 97 R HA 0.160 nan 4.340 nan 0.000 0.270 97 R C -1.088 175.215 176.300 0.006 0.000 1.083 97 R CA -0.371 55.637 56.100 -0.153 0.000 1.182 97 R CB 1.267 31.437 30.300 -0.217 0.000 1.084 97 R HN 0.322 8.090 8.270 -0.836 0.000 0.528 98 L N 1.261 122.419 121.223 -0.109 0.000 2.313 98 L HA -0.062 nan 4.340 nan 0.000 0.282 98 L C -0.177 176.718 176.870 0.042 0.000 1.092 98 L CA -0.005 54.746 54.840 -0.149 0.000 0.831 98 L CB -0.456 41.125 42.059 -0.796 0.000 1.159 98 L HN 0.342 8.363 8.230 -0.161 0.112 0.442 99 T N -0.401 114.284 114.554 0.218 0.000 3.044 99 T HA 0.190 nan 4.350 nan 0.000 0.237 99 T C -0.188 174.666 174.700 0.256 0.000 1.001 99 T CA 0.134 62.353 62.100 0.198 0.000 1.160 99 T CB 1.315 70.282 68.868 0.166 0.000 0.889 99 T HN 0.606 8.887 8.240 0.274 0.124 0.442 100 N N -0.748 118.139 118.700 0.312 0.000 2.710 100 N HA 0.085 nan 4.740 nan 0.000 0.257 100 N C -1.674 173.833 175.510 -0.006 0.000 1.327 100 N CA -0.520 52.661 53.050 0.219 0.000 0.861 100 N CB 1.720 40.267 38.487 0.101 0.000 1.532 100 N HN -0.711 7.864 8.380 0.324 0.000 0.499 101 V N 0.113 119.940 119.914 -0.145 0.000 2.493 101 V HA -0.087 nan 4.120 nan 0.000 0.292 101 V C 0.888 176.879 176.094 -0.172 0.000 1.016 101 V CA 0.817 62.886 62.300 -0.385 0.000 1.097 101 V CB -0.926 30.838 31.823 -0.098 0.000 0.947 101 V HN 0.310 8.516 8.190 0.027 0.000 0.479 102 C N 10.718 129.881 119.300 -0.229 0.000 2.538 102 C HA 0.013 nan 4.460 nan 0.000 0.408 102 C C -1.109 173.927 174.990 0.077 0.000 1.421 102 C CA -1.780 57.176 59.018 -0.102 0.000 1.642 102 C CB -0.402 27.178 27.740 -0.267 0.000 2.553 102 C HN 0.483 8.444 8.230 -0.449 0.000 0.604 103 P HA 0.037 nan 4.420 nan 0.000 0.271 103 P C -0.779 176.635 177.300 0.191 0.000 1.218 103 P CA -0.004 63.158 63.100 0.103 0.000 0.780 103 P CB 0.643 32.369 31.700 0.044 0.000 0.901 104 T N 0.000 114.658 114.554 0.173 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.208 62.100 0.180 0.000 1.349 104 T CB 0.000 68.874 68.868 0.010 0.000 0.612 104 T HN 0.000 8.298 8.240 0.097 0.000 0.658