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 3ix0_1_C DATA FIRST_RESID 1 DATA SEQUENCE ScYFIPNEGV PGDSTRKcMD LKGNKHPINS EWQTDNcETc TcYETEIScc DATA SEQUENCE TLVSTPVGYD KDNcQRIFKK EDcKYIVVEK KDPKKTcSVS EWII 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 c N 2.580 121.165 118.600 -0.026 0.000 2.889 2 c HA 0.909 5.480 4.570 0.001 0.000 0.307 2 c C -1.208 172.821 174.090 -0.102 0.000 1.251 2 c CA -1.067 55.143 56.329 -0.199 0.000 1.593 2 c CB 0.748 43.048 42.510 -0.351 0.000 2.104 2 c HN 0.934 nan 8.230 nan 0.000 0.476 3 Y N -0.972 119.168 120.300 -0.267 0.000 2.524 3 Y HA 0.895 5.446 4.550 0.001 0.000 0.344 3 Y C -1.371 174.300 175.900 -0.383 0.000 1.012 3 Y CA -2.080 55.933 58.100 -0.145 0.000 1.068 3 Y CB 0.594 39.025 38.460 -0.047 0.000 1.249 3 Y HN 0.537 nan 8.280 nan 0.000 0.468 4 F N 3.725 123.822 119.950 0.244 0.000 2.529 4 F HA 0.712 5.240 4.527 0.001 0.000 0.320 4 F C -0.249 175.669 175.800 0.197 0.000 1.118 4 F CA -1.055 57.044 58.000 0.165 0.000 0.915 4 F CB 2.022 41.071 39.000 0.081 0.000 1.161 4 F HN 0.640 nan 8.300 nan 0.000 0.445 5 I N 0.162 120.937 120.570 0.341 0.000 3.074 5 I HA 0.717 4.887 4.170 0.001 0.000 0.310 5 I C -2.862 173.376 176.117 0.201 0.000 1.153 5 I CA -2.849 58.594 61.300 0.238 0.000 0.993 5 I CB 2.279 40.406 38.000 0.211 0.000 1.237 5 I HN 0.169 nan 8.210 nan 0.000 0.443 6 P HA 0.052 nan 4.420 nan 0.000 0.272 6 P C -0.958 176.424 177.300 0.137 0.000 1.230 6 P CA -0.166 63.011 63.100 0.128 0.000 0.788 6 P CB 0.384 32.139 31.700 0.092 0.000 0.949 7 N N 1.095 119.874 118.700 0.132 0.000 2.719 7 N HA 0.025 4.765 4.740 0.001 0.000 0.243 7 N C -0.257 175.310 175.510 0.095 0.000 1.104 7 N CA -0.078 53.049 53.050 0.128 0.000 0.981 7 N CB -0.489 38.081 38.487 0.139 0.000 1.290 7 N HN 0.308 nan 8.380 nan 0.000 0.513 8 E N 1.296 121.547 120.200 0.086 0.000 2.366 8 E HA 0.181 4.531 4.350 0.001 0.000 0.266 8 E C 0.247 176.880 176.600 0.055 0.000 1.015 8 E CA -0.362 56.077 56.400 0.065 0.000 0.906 8 E CB 0.377 30.112 29.700 0.059 0.000 0.979 8 E HN 0.620 nan 8.360 nan 0.000 0.443 9 G N 2.492 111.319 108.800 0.045 0.000 2.441 9 G HA2 0.245 4.206 3.960 0.001 0.000 0.243 9 G HA3 0.245 4.206 3.960 0.001 0.000 0.243 9 G C -0.103 174.814 174.900 0.029 0.000 1.281 9 G CA -0.501 44.621 45.100 0.036 0.000 0.854 9 G HN 0.466 nan 8.290 nan 0.000 0.560 10 V N 1.359 121.286 119.914 0.023 0.000 2.304 10 V HA 0.351 4.471 4.120 0.001 0.000 0.262 10 V C -2.215 173.886 176.094 0.012 0.000 1.061 10 V CA -2.601 59.709 62.300 0.016 0.000 0.872 10 V CB 0.588 32.417 31.823 0.011 0.000 1.077 10 V HN 0.461 nan 8.190 nan 0.000 0.480 11 P HA 0.311 nan 4.420 nan 0.000 0.258 11 P C 1.089 178.393 177.300 0.006 0.000 1.187 11 P CA 1.522 64.628 63.100 0.010 0.000 0.767 11 P CB 0.504 32.210 31.700 0.010 0.000 0.770 12 G N 1.660 110.463 108.800 0.005 0.000 2.175 12 G HA2 -0.140 3.821 3.960 0.001 0.000 0.182 12 G HA3 -0.140 3.821 3.960 0.001 0.000 0.182 12 G C -0.228 174.672 174.900 -0.001 0.000 1.003 12 G CA -0.489 44.611 45.100 0.001 0.000 0.666 12 G HN 0.501 nan 8.290 nan 0.000 0.506 13 D N -0.208 120.192 120.400 0.001 0.000 2.269 13 D HA 0.637 5.277 4.640 0.001 0.000 0.244 13 D C 1.700 177.999 176.300 -0.000 0.000 0.992 13 D CA 0.273 54.272 54.000 -0.002 0.000 0.894 13 D CB 1.840 42.638 40.800 -0.004 0.000 1.248 13 D HN 0.183 nan 8.370 nan 0.000 0.468 14 S N 0.615 116.313 115.700 -0.003 0.000 2.336 14 S HA -0.054 4.416 4.470 0.001 0.000 0.216 14 S C 1.101 175.702 174.600 0.002 0.000 1.032 14 S CA 0.584 58.784 58.200 -0.001 0.000 0.973 14 S CB -0.145 63.053 63.200 -0.004 0.000 0.888 14 S HN 0.447 nan 8.310 nan 0.000 0.455 15 T N 2.343 116.896 114.554 -0.001 0.000 2.867 15 T HA 0.490 4.841 4.350 0.001 0.000 0.282 15 T C -0.544 174.159 174.700 0.006 0.000 1.000 15 T CA -1.076 61.026 62.100 0.003 0.000 1.042 15 T CB 0.794 69.662 68.868 -0.001 0.000 0.973 15 T HN 0.511 nan 8.240 nan 0.000 0.465 16 R N 3.598 124.108 120.500 0.016 0.000 2.608 16 R HA 0.457 4.797 4.340 0.001 0.000 0.277 16 R C 0.074 176.390 176.300 0.027 0.000 1.341 16 R CA -0.567 55.548 56.100 0.024 0.000 1.199 16 R CB 0.007 30.328 30.300 0.036 0.000 1.156 16 R HN 0.356 nan 8.270 nan 0.000 0.558 17 K N 1.450 121.858 120.400 0.013 0.000 2.148 17 K HA 0.337 4.657 4.320 0.001 0.000 0.239 17 K C -0.393 176.223 176.600 0.026 0.000 1.018 17 K CA -0.725 55.569 56.287 0.012 0.000 0.923 17 K CB 1.077 33.563 32.500 -0.024 0.000 1.117 17 K HN 0.469 nan 8.250 nan 0.000 0.477 18 c N 1.678 120.302 118.600 0.041 0.000 2.527 18 c HA 0.333 4.904 4.570 0.001 0.000 0.396 18 c C 0.223 174.324 174.090 0.018 0.000 1.289 18 c CA -0.522 55.849 56.329 0.069 0.000 2.047 18 c CB -0.343 42.256 42.510 0.149 0.000 2.568 18 c HN 0.686 nan 8.230 nan 0.000 0.573 19 M N 4.150 123.779 119.600 0.048 0.000 2.294 19 M HA 0.383 4.864 4.480 0.001 0.000 0.335 19 M C -0.616 175.738 176.300 0.091 0.000 1.079 19 M CA -0.236 55.079 55.300 0.026 0.000 0.982 19 M CB 0.937 33.549 32.600 0.020 0.000 1.651 19 M HN 0.861 nan 8.290 nan 0.000 0.437 20 D N 3.162 123.613 120.400 0.085 0.000 2.466 20 D HA 0.220 4.860 4.640 0.001 0.000 0.262 20 D C 0.585 176.971 176.300 0.142 0.000 1.177 20 D CA -0.675 53.438 54.000 0.188 0.000 1.035 20 D CB 0.623 41.571 40.800 0.247 0.000 1.105 20 D HN 0.497 nan 8.370 nan 0.000 0.551 21 L N -0.954 120.371 121.223 0.170 0.000 2.261 21 L HA -0.065 4.276 4.340 0.001 0.000 0.216 21 L C 1.739 178.659 176.870 0.082 0.000 1.114 21 L CA 1.604 56.513 54.840 0.115 0.000 0.777 21 L CB -0.826 41.304 42.059 0.119 0.000 0.910 21 L HN 0.467 nan 8.230 nan 0.000 0.440 22 K N -1.160 119.290 120.400 0.084 0.000 2.410 22 K HA 0.316 4.637 4.320 0.001 0.000 0.200 22 K C 1.360 177.972 176.600 0.019 0.000 1.023 22 K CA 0.537 56.855 56.287 0.051 0.000 1.149 22 K CB 0.176 32.711 32.500 0.057 0.000 0.859 22 K HN 0.290 nan 8.250 nan 0.000 0.514 23 G N 1.115 109.925 108.800 0.018 0.000 2.304 23 G HA2 -0.289 3.672 3.960 0.001 0.000 0.252 23 G HA3 -0.289 3.672 3.960 0.001 0.000 0.252 23 G C 0.078 174.946 174.900 -0.053 0.000 1.014 23 G CA 0.007 45.100 45.100 -0.010 0.000 0.619 23 G HN 0.334 nan 8.290 nan 0.000 0.525 24 N N 0.823 119.475 118.700 -0.080 0.000 2.344 24 N HA 0.420 5.161 4.740 0.001 0.000 0.236 24 N C 0.221 175.551 175.510 -0.301 0.000 1.279 24 N CA 0.490 53.419 53.050 -0.202 0.000 0.882 24 N CB 0.468 38.808 38.487 -0.246 0.000 1.110 24 N HN 0.596 nan 8.380 nan 0.000 0.436 25 K N 0.488 120.620 120.400 -0.448 0.000 2.207 25 K HA 0.356 4.677 4.320 0.001 0.000 0.255 25 K C -1.082 175.099 176.600 -0.699 0.000 0.941 25 K CA -0.560 55.490 56.287 -0.396 0.000 0.825 25 K CB 0.828 33.190 32.500 -0.231 0.000 1.119 25 K HN 0.547 nan 8.250 nan 0.000 0.430 26 H N 2.222 121.102 119.070 -0.318 0.000 2.806 26 H HA 0.290 4.847 4.556 0.001 0.000 0.367 26 H C -2.494 172.746 175.328 -0.147 0.000 1.136 26 H CA -2.034 53.821 56.048 -0.322 0.000 1.178 26 H CB 1.876 31.253 29.762 -0.642 0.000 1.718 26 H HN 0.419 nan 8.280 nan 0.000 0.540 27 P HA -0.025 nan 4.420 nan 0.000 0.269 27 P C 0.333 177.663 177.300 0.050 0.000 1.215 27 P CA -0.260 62.855 63.100 0.025 0.000 0.780 27 P CB 0.701 32.415 31.700 0.024 0.000 0.898 28 I N 2.186 122.779 120.570 0.039 0.000 2.692 28 I HA -0.053 4.117 4.170 0.001 0.000 0.284 28 I C 1.017 177.149 176.117 0.025 0.000 1.159 28 I CA 0.485 61.812 61.300 0.044 0.000 1.423 28 I CB -0.793 37.239 38.000 0.054 0.000 1.380 28 I HN 0.548 nan 8.210 nan 0.000 0.580 29 N N 1.334 120.025 118.700 -0.015 0.000 2.753 29 N HA -0.178 4.563 4.740 0.001 0.000 0.251 29 N C -0.016 175.462 175.510 -0.053 0.000 1.097 29 N CA 1.205 54.223 53.050 -0.054 0.000 0.786 29 N CB -1.266 37.238 38.487 0.028 0.000 1.137 29 N HN 0.815 nan 8.380 nan 0.000 0.566 30 S N -0.909 114.781 115.700 -0.016 0.000 2.578 30 S HA 0.498 4.969 4.470 0.001 0.000 0.283 30 S C -0.118 174.506 174.600 0.040 0.000 1.195 30 S CA -0.797 57.427 58.200 0.039 0.000 1.050 30 S CB 3.076 66.340 63.200 0.107 0.000 1.012 30 S HN 0.168 nan 8.310 nan 0.000 0.511 31 E N 2.060 122.275 120.200 0.025 0.000 2.216 31 E HA 0.418 4.769 4.350 0.001 0.000 0.279 31 E C -1.351 175.318 176.600 0.115 0.000 0.997 31 E CA -0.695 55.689 56.400 -0.027 0.000 0.817 31 E CB 1.147 30.794 29.700 -0.088 0.000 1.096 31 E HN 0.844 nan 8.360 nan 0.000 0.393 32 W N 3.070 124.269 121.300 -0.168 0.000 3.031 32 W HA 0.453 5.114 4.660 0.001 0.000 0.337 32 W C -1.357 175.084 176.519 -0.130 0.000 1.187 32 W CA -1.026 56.235 57.345 -0.140 0.000 1.166 32 W CB 0.665 29.995 29.460 -0.216 0.000 1.437 32 W HN 0.391 nan 8.180 nan 0.000 0.551 33 Q N 2.762 122.605 119.800 0.071 0.000 2.307 33 Q HA 0.391 4.731 4.340 0.001 0.000 0.262 33 Q C 0.344 176.410 176.000 0.109 0.000 0.961 33 Q CA -0.460 55.323 55.803 -0.033 0.000 0.882 33 Q CB 1.690 30.431 28.738 0.005 0.000 1.264 33 Q HN 0.667 nan 8.270 nan 0.000 0.446 34 T N 0.001 114.559 114.554 0.007 0.000 2.689 34 T HA 0.055 4.406 4.350 0.001 0.000 0.308 34 T C 0.681 175.440 174.700 0.099 0.000 1.021 34 T CA 0.098 62.273 62.100 0.125 0.000 0.973 34 T CB 0.379 69.283 68.868 0.061 0.000 1.113 34 T HN 0.725 nan 8.240 nan 0.000 0.522 35 D N -1.204 119.260 120.400 0.106 0.000 2.328 35 D HA 0.052 4.693 4.640 0.001 0.000 0.221 35 D C 0.682 177.025 176.300 0.073 0.000 1.072 35 D CA -0.116 53.932 54.000 0.080 0.000 0.850 35 D CB -0.461 40.386 40.800 0.079 0.000 0.922 35 D HN 0.518 nan 8.370 nan 0.000 0.516 36 N N 0.071 118.813 118.700 0.069 0.000 2.480 36 N HA 0.054 4.794 4.740 0.001 0.000 0.281 36 N C -0.623 174.926 175.510 0.065 0.000 1.381 36 N CA -0.548 52.545 53.050 0.073 0.000 0.903 36 N CB -0.631 37.893 38.487 0.062 0.000 1.274 36 N HN 0.086 nan 8.380 nan 0.000 0.505 37 c N 0.814 119.452 118.600 0.064 0.000 4.114 37 c HA -0.187 4.384 4.570 0.001 0.000 0.300 37 c C -0.028 174.060 174.090 -0.004 0.000 1.423 37 c CA 0.591 56.951 56.329 0.052 0.000 2.034 37 c CB -2.473 40.124 42.510 0.145 0.000 1.299 37 c HN 0.507 nan 8.230 nan 0.000 0.727 38 E N -0.700 119.467 120.200 -0.054 0.000 2.227 38 E HA 0.565 4.916 4.350 0.001 0.000 0.268 38 E C 0.036 176.502 176.600 -0.223 0.000 0.907 38 E CA -0.370 55.946 56.400 -0.139 0.000 0.786 38 E CB 1.693 31.293 29.700 -0.168 0.000 1.191 38 E HN 0.283 nan 8.360 nan 0.000 0.411 39 T N 0.948 115.334 114.554 -0.280 0.000 2.758 39 T HA 0.371 4.722 4.350 0.001 0.000 0.285 39 T C -0.674 173.684 174.700 -0.570 0.000 0.981 39 T CA -0.437 61.439 62.100 -0.373 0.000 0.965 39 T CB -0.019 68.699 68.868 -0.250 0.000 0.927 39 T HN 0.498 nan 8.240 nan 0.000 0.448 40 c N 4.079 122.113 118.600 -0.944 0.000 2.391 40 c HA 0.806 5.377 4.570 0.001 0.000 0.339 40 c C 0.442 173.923 174.090 -1.016 0.000 1.205 40 c CA -0.654 54.956 56.329 -1.199 0.000 1.937 40 c CB 1.243 42.590 42.510 -1.938 0.000 2.341 40 c HN 0.947 nan 8.230 nan 0.000 0.516 41 T N 1.148 115.298 114.554 -0.674 0.000 2.824 41 T HA 0.334 4.685 4.350 0.001 0.000 0.282 41 T C -0.553 173.914 174.700 -0.388 0.000 0.993 41 T CA -0.267 61.541 62.100 -0.486 0.000 0.967 41 T CB 1.080 69.659 68.868 -0.482 0.000 0.960 41 T HN 0.854 nan 8.240 nan 0.000 0.441 42 c N 5.573 124.052 118.600 -0.202 0.000 2.285 42 c HA 0.714 5.284 4.570 0.001 0.000 0.335 42 c C -0.817 173.124 174.090 -0.248 0.000 1.267 42 c CA -0.541 55.774 56.329 -0.023 0.000 1.762 42 c CB -1.801 40.825 42.510 0.193 0.000 2.365 42 c HN 0.856 nan 8.230 nan 0.000 0.527 43 Y N 3.140 123.506 120.300 0.110 0.000 2.587 43 Y HA 0.344 4.894 4.550 0.001 0.000 0.337 43 Y C 1.386 177.335 175.900 0.082 0.000 1.065 43 Y CA -0.675 57.477 58.100 0.087 0.000 1.126 43 Y CB 1.085 39.593 38.460 0.081 0.000 1.279 43 Y HN 0.642 nan 8.280 nan 0.000 0.489 44 E N -0.080 120.270 120.200 0.250 0.000 2.070 44 E HA -0.195 4.156 4.350 0.001 0.000 0.197 44 E C 1.183 177.868 176.600 0.140 0.000 1.004 44 E CA 2.227 58.719 56.400 0.153 0.000 0.805 44 E CB -0.049 29.721 29.700 0.116 0.000 0.744 44 E HN 0.756 nan 8.360 nan 0.000 0.451 45 T N -1.883 112.761 114.554 0.150 0.000 3.085 45 T HA 0.139 4.490 4.350 0.001 0.000 0.264 45 T C -0.076 174.709 174.700 0.142 0.000 1.019 45 T CA -0.399 61.770 62.100 0.115 0.000 0.910 45 T CB 0.032 68.941 68.868 0.070 0.000 1.059 45 T HN 0.231 nan 8.240 nan 0.000 0.542 46 E N 0.390 120.721 120.200 0.217 0.000 2.388 46 E HA 0.603 4.954 4.350 0.001 0.000 0.280 46 E C -1.755 175.041 176.600 0.327 0.000 1.019 46 E CA -1.211 55.340 56.400 0.252 0.000 0.806 46 E CB 1.044 30.886 29.700 0.235 0.000 1.246 46 E HN 0.198 nan 8.360 nan 0.000 0.443 47 I N 1.656 122.384 120.570 0.262 0.000 2.474 47 I HA 0.471 4.642 4.170 0.001 0.000 0.294 47 I C -0.544 175.615 176.117 0.069 0.000 1.005 47 I CA -0.797 60.614 61.300 0.186 0.000 1.113 47 I CB 2.071 40.181 38.000 0.183 0.000 1.289 47 I HN 0.679 nan 8.210 nan 0.000 0.436 48 S N 4.415 120.037 115.700 -0.130 0.000 2.538 48 S HA 0.694 5.165 4.470 0.001 0.000 0.288 48 S C -1.048 173.147 174.600 -0.675 0.000 1.108 48 S CA -0.644 57.243 58.200 -0.523 0.000 0.971 48 S CB 1.608 64.423 63.200 -0.641 0.000 1.041 48 S HN 0.631 nan 8.310 nan 0.000 0.483 49 c N 2.824 120.835 118.600 -0.982 0.000 2.441 49 c HA 0.788 5.359 4.570 0.001 0.000 0.318 49 c C -0.040 173.607 174.090 -0.738 0.000 1.222 49 c CA -0.569 55.218 56.329 -0.903 0.000 1.474 49 c CB -0.090 41.793 42.510 -1.044 0.000 2.125 49 c HN 1.047 nan 8.230 nan 0.000 0.479 50 c N 1.423 119.739 118.600 -0.474 0.000 2.561 50 c HA 0.728 5.299 4.570 0.001 0.000 0.319 50 c C 0.639 174.609 174.090 -0.201 0.000 1.198 50 c CA -0.373 55.778 56.329 -0.297 0.000 1.665 50 c CB 1.498 43.875 42.510 -0.221 0.000 2.258 50 c HN 0.894 nan 8.230 nan 0.000 0.493 51 T N 0.927 115.412 114.554 -0.114 0.000 2.913 51 T HA 0.316 4.666 4.350 0.001 0.000 0.297 51 T C 0.807 175.482 174.700 -0.043 0.000 1.029 51 T CA -0.125 61.938 62.100 -0.060 0.000 1.104 51 T CB 0.211 69.073 68.868 -0.010 0.000 0.964 51 T HN 0.565 nan 8.240 nan 0.000 0.532 52 L N 3.975 125.184 121.223 -0.024 0.000 2.558 52 L HA 0.234 4.574 4.340 0.001 0.000 0.225 52 L C 0.282 177.175 176.870 0.039 0.000 1.128 52 L CA -0.013 54.822 54.840 -0.008 0.000 0.868 52 L CB 0.364 42.414 42.059 -0.014 0.000 1.006 52 L HN 0.391 nan 8.230 nan 0.000 0.454 53 V N 0.199 120.160 119.914 0.080 0.000 2.364 53 V HA 0.158 4.279 4.120 0.001 0.000 0.272 53 V C 0.360 176.574 176.094 0.199 0.000 1.036 53 V CA -0.398 61.999 62.300 0.162 0.000 0.880 53 V CB 1.101 33.034 31.823 0.183 0.000 0.991 53 V HN 0.121 nan 8.190 nan 0.000 0.460 54 S N 3.616 119.446 115.700 0.217 0.000 2.505 54 S HA 0.281 4.751 4.470 0.001 0.000 0.276 54 S C 0.432 175.361 174.600 0.548 0.000 1.274 54 S CA -0.363 58.012 58.200 0.291 0.000 1.053 54 S CB 0.638 63.918 63.200 0.133 0.000 0.919 54 S HN 0.780 nan 8.310 nan 0.000 0.490 55 T N 6.662 121.462 114.554 0.409 0.000 2.743 55 T HA 0.360 4.711 4.350 0.001 0.000 0.293 55 T C -2.407 172.344 174.700 0.086 0.000 0.945 55 T CA -1.329 60.887 62.100 0.192 0.000 1.030 55 T CB 0.829 69.719 68.868 0.037 0.000 0.912 55 T HN 0.366 nan 8.240 nan 0.000 0.483 56 P HA 0.220 nan 4.420 nan 0.000 0.280 56 P C 0.494 177.637 177.300 -0.262 0.000 1.244 56 P CA -0.360 62.273 63.100 -0.779 0.000 0.784 56 P CB 1.254 32.153 31.700 -1.335 0.000 0.913 57 V N -0.051 119.750 119.914 -0.188 0.000 3.392 57 V HA 0.481 4.602 4.120 0.001 0.000 0.285 57 V C 0.663 176.630 176.094 -0.212 0.000 1.582 57 V CA 0.530 62.752 62.300 -0.130 0.000 1.034 57 V CB 0.195 31.950 31.823 -0.113 0.000 0.846 57 V HN 0.507 nan 8.190 nan 0.000 0.431 58 G N 1.608 110.324 108.800 -0.140 0.000 2.873 58 G HA2 0.666 4.627 3.960 0.001 0.000 0.340 58 G HA3 0.666 4.627 3.960 0.001 0.000 0.340 58 G C -0.919 173.972 174.900 -0.015 0.000 1.171 58 G CA -0.276 44.745 45.100 -0.131 0.000 1.113 58 G HN 0.931 nan 8.290 nan 0.000 0.471 59 Y N -1.087 119.113 120.300 -0.166 0.000 2.741 59 Y HA 0.506 5.057 4.550 0.001 0.000 0.339 59 Y C -1.189 174.653 175.900 -0.097 0.000 1.226 59 Y CA -1.862 56.156 58.100 -0.136 0.000 1.072 59 Y CB 0.958 39.311 38.460 -0.178 0.000 1.331 59 Y HN 0.205 nan 8.280 nan 0.000 0.453 60 D N 1.971 122.434 120.400 0.106 0.000 2.346 60 D HA 0.118 4.758 4.640 0.001 0.000 0.267 60 D C 0.201 176.538 176.300 0.062 0.000 1.320 60 D CA 0.227 54.246 54.000 0.031 0.000 0.951 60 D CB 0.866 41.697 40.800 0.051 0.000 1.079 60 D HN 0.681 nan 8.370 nan 0.000 0.509 61 K N 2.441 122.781 120.400 -0.099 0.000 2.459 61 K HA -0.021 4.300 4.320 0.001 0.000 0.193 61 K C 0.711 177.309 176.600 -0.003 0.000 1.030 61 K CA 0.185 56.430 56.287 -0.071 0.000 1.026 61 K CB 0.671 33.040 32.500 -0.219 0.000 0.809 61 K HN 0.381 nan 8.250 nan 0.000 0.504 62 D N 1.207 121.603 120.400 -0.007 0.000 2.137 62 D HA -0.056 4.585 4.640 0.001 0.000 0.202 62 D C 1.251 177.564 176.300 0.021 0.000 0.970 62 D CA 1.019 55.020 54.000 0.002 0.000 0.837 62 D CB 0.090 40.885 40.800 -0.007 0.000 0.981 62 D HN 0.162 nan 8.370 nan 0.000 0.475 63 N N -0.574 118.146 118.700 0.033 0.000 2.205 63 N HA 0.064 4.805 4.740 0.001 0.000 0.201 63 N C -0.134 175.405 175.510 0.049 0.000 1.128 63 N CA 0.058 53.129 53.050 0.035 0.000 0.867 63 N CB 1.176 39.679 38.487 0.027 0.000 0.996 63 N HN 0.114 nan 8.380 nan 0.000 0.503 64 c N 0.775 119.426 118.600 0.085 0.000 2.889 64 c HA 0.582 5.153 4.570 0.001 0.000 0.307 64 c C -0.372 173.787 174.090 0.114 0.000 1.251 64 c CA -0.931 55.448 56.329 0.083 0.000 1.593 64 c CB 2.012 44.578 42.510 0.092 0.000 2.104 64 c HN 0.339 nan 8.230 nan 0.000 0.476 65 Q N 0.962 120.776 119.800 0.023 0.000 2.456 65 Q HA 0.715 5.056 4.340 0.001 0.000 0.283 65 Q C -1.287 174.651 176.000 -0.103 0.000 1.084 65 Q CA -0.821 55.001 55.803 0.031 0.000 0.801 65 Q CB 1.719 30.485 28.738 0.047 0.000 1.434 65 Q HN 0.855 nan 8.270 nan 0.000 0.419 66 R N 1.338 121.786 120.500 -0.086 0.000 2.407 66 R HA 0.739 5.080 4.340 0.001 0.000 0.303 66 R C -0.868 175.526 176.300 0.158 0.000 0.981 66 R CA -0.629 55.425 56.100 -0.077 0.000 0.905 66 R CB 0.948 31.106 30.300 -0.236 0.000 1.099 66 R HN 0.631 nan 8.270 nan 0.000 0.459 67 I N 2.997 123.714 120.570 0.245 0.000 2.499 67 I HA 0.265 4.436 4.170 0.001 0.000 0.288 67 I C -0.956 175.323 176.117 0.270 0.000 1.048 67 I CA -1.099 60.343 61.300 0.237 0.000 1.062 67 I CB 1.958 40.024 38.000 0.111 0.000 1.238 67 I HN 0.557 nan 8.210 nan 0.000 0.426 68 F N 7.023 126.965 119.950 -0.014 0.000 2.444 68 F HA 0.297 4.825 4.527 0.001 0.000 0.360 68 F C 0.202 175.910 175.800 -0.154 0.000 1.106 68 F CA -0.500 57.315 58.000 -0.307 0.000 1.170 68 F CB 0.459 39.213 39.000 -0.411 0.000 1.113 68 F HN 0.249 nan 8.300 nan 0.000 0.521 69 K N 7.473 127.518 120.400 -0.593 0.000 2.296 69 K HA 0.075 4.396 4.320 0.001 0.000 0.257 69 K C 1.044 177.130 176.600 -0.857 0.000 1.088 69 K CA -0.225 55.740 56.287 -0.537 0.000 0.980 69 K CB 1.117 33.461 32.500 -0.260 0.000 1.430 69 K HN 0.779 nan 8.250 nan 0.000 0.441 70 K N 2.346 122.170 120.400 -0.960 0.000 2.113 70 K HA -0.190 4.131 4.320 0.001 0.000 0.208 70 K C 1.308 177.678 176.600 -0.384 0.000 1.047 70 K CA 1.712 57.516 56.287 -0.805 0.000 0.928 70 K CB 0.406 32.690 32.500 -0.361 0.000 0.716 70 K HN 0.418 nan 8.250 nan 0.000 0.446 71 E N 0.008 120.045 120.200 -0.272 0.000 2.409 71 E HA -0.172 4.179 4.350 0.001 0.000 0.198 71 E C 0.169 176.686 176.600 -0.139 0.000 1.024 71 E CA 0.991 57.297 56.400 -0.156 0.000 0.861 71 E CB 0.104 29.735 29.700 -0.116 0.000 0.788 71 E HN 0.374 nan 8.360 nan 0.000 0.521 72 D N -0.311 119.978 120.400 -0.185 0.000 2.500 72 D HA 0.119 4.759 4.640 0.001 0.000 0.217 72 D C -0.195 176.032 176.300 -0.120 0.000 1.159 72 D CA -0.235 53.688 54.000 -0.128 0.000 0.828 72 D CB -0.037 40.696 40.800 -0.113 0.000 1.039 72 D HN 0.073 nan 8.370 nan 0.000 0.512 73 c N 2.091 120.590 118.600 -0.169 0.000 3.886 73 c HA -0.196 4.375 4.570 0.001 0.000 0.295 73 c C 0.613 174.718 174.090 0.025 0.000 1.411 73 c CA 1.008 57.305 56.329 -0.053 0.000 2.059 73 c CB -2.353 40.163 42.510 0.010 0.000 1.329 73 c HN 0.444 nan 8.230 nan 0.000 0.670 74 K N -1.559 118.805 120.400 -0.059 0.000 2.533 74 K HA 0.737 5.057 4.320 0.001 0.000 0.272 74 K C -1.169 175.489 176.600 0.095 0.000 0.985 74 K CA -0.970 55.368 56.287 0.085 0.000 0.876 74 K CB 1.280 33.806 32.500 0.044 0.000 1.452 74 K HN 0.042 nan 8.250 nan 0.000 0.439 75 Y N 1.089 121.571 120.300 0.303 0.000 2.387 75 Y HA 0.442 4.993 4.550 0.001 0.000 0.330 75 Y C 0.417 176.439 175.900 0.204 0.000 1.133 75 Y CA -0.872 57.396 58.100 0.280 0.000 1.152 75 Y CB 1.520 40.150 38.460 0.282 0.000 1.215 75 Y HN 0.507 nan 8.280 nan 0.000 0.466 76 I N 0.020 120.760 120.570 0.283 0.000 2.607 76 I HA 0.794 4.964 4.170 0.001 0.000 0.305 76 I C -1.381 174.776 176.117 0.066 0.000 0.995 76 I CA -1.114 60.289 61.300 0.172 0.000 1.148 76 I CB 1.793 39.846 38.000 0.089 0.000 1.323 76 I HN 0.206 nan 8.210 nan 0.000 0.461 77 V N 5.562 125.451 119.914 -0.041 0.000 2.487 77 V HA 0.667 4.788 4.120 0.001 0.000 0.298 77 V C 0.090 176.112 176.094 -0.119 0.000 1.028 77 V CA -0.462 61.698 62.300 -0.233 0.000 0.860 77 V CB 1.379 32.890 31.823 -0.520 0.000 0.991 77 V HN 0.761 nan 8.190 nan 0.000 0.427 78 V N 1.104 120.962 119.914 -0.092 0.000 3.206 78 V HA 0.653 4.774 4.120 0.001 0.000 0.305 78 V C -0.551 175.534 176.094 -0.016 0.000 1.257 78 V CA -1.102 61.179 62.300 -0.032 0.000 1.057 78 V CB 2.130 33.949 31.823 -0.008 0.000 1.075 78 V HN 0.769 nan 8.190 nan 0.000 0.443 79 E N 0.881 121.082 120.200 0.001 0.000 2.324 79 E HA 0.198 4.549 4.350 0.001 0.000 0.271 79 E C 0.317 176.926 176.600 0.014 0.000 1.028 79 E CA -0.210 56.197 56.400 0.011 0.000 0.890 79 E CB 1.438 31.146 29.700 0.012 0.000 1.004 79 E HN 0.602 nan 8.360 nan 0.000 0.431 80 K N 2.759 123.171 120.400 0.020 0.000 2.074 80 K HA -0.231 4.089 4.320 0.001 0.000 0.209 80 K C 1.905 178.515 176.600 0.017 0.000 1.048 80 K CA 1.666 57.966 56.287 0.021 0.000 0.926 80 K CB -0.061 32.454 32.500 0.025 0.000 0.713 80 K HN 0.415 nan 8.250 nan 0.000 0.444 81 K N 0.174 120.583 120.400 0.015 0.000 2.439 81 K HA -0.082 4.239 4.320 0.001 0.000 0.197 81 K C -0.093 176.513 176.600 0.011 0.000 1.041 81 K CA 1.117 57.411 56.287 0.012 0.000 0.970 81 K CB 0.312 32.819 32.500 0.011 0.000 0.773 81 K HN -0.082 nan 8.250 nan 0.000 0.479 82 D N 0.268 120.674 120.400 0.011 0.000 2.474 82 D HA 0.191 4.832 4.640 0.001 0.000 0.234 82 D C -2.539 173.766 176.300 0.009 0.000 1.323 82 D CA -1.783 52.223 54.000 0.010 0.000 0.915 82 D CB 1.725 42.530 40.800 0.009 0.000 1.487 82 D HN -0.199 nan 8.370 nan 0.000 0.524 83 P HA 0.003 nan 4.420 nan 0.000 0.236 83 P C 0.832 178.136 177.300 0.008 0.000 1.172 83 P CA 0.667 63.773 63.100 0.010 0.000 0.759 83 P CB 0.276 31.984 31.700 0.012 0.000 0.843 84 K N -0.573 119.832 120.400 0.007 0.000 2.459 84 K HA 0.041 4.362 4.320 0.001 0.000 0.193 84 K C 0.378 176.983 176.600 0.008 0.000 1.030 84 K CA 0.534 56.825 56.287 0.006 0.000 1.026 84 K CB 0.123 32.626 32.500 0.005 0.000 0.809 84 K HN 0.209 nan 8.250 nan 0.000 0.504 85 K N 1.881 122.286 120.400 0.008 0.000 2.293 85 K HA 0.089 4.409 4.320 0.001 0.000 0.267 85 K C -0.252 176.354 176.600 0.009 0.000 1.010 85 K CA -0.360 55.933 56.287 0.010 0.000 0.875 85 K CB 1.637 34.143 32.500 0.010 0.000 1.106 85 K HN 0.008 nan 8.250 nan 0.000 0.450 86 T N -0.593 113.969 114.554 0.013 0.000 2.913 86 T HA 0.218 4.569 4.350 0.001 0.000 0.297 86 T C 0.499 175.205 174.700 0.011 0.000 1.029 86 T CA -0.644 61.463 62.100 0.012 0.000 1.104 86 T CB 0.339 69.224 68.868 0.028 0.000 0.964 86 T HN 0.495 nan 8.240 nan 0.000 0.532 87 c N 2.991 121.588 118.600 -0.005 0.000 2.358 87 c HA 0.768 5.339 4.570 0.001 0.000 0.354 87 c C 1.175 175.275 174.090 0.015 0.000 1.183 87 c CA -0.798 55.533 56.329 0.003 0.000 2.150 87 c CB 1.016 43.522 42.510 -0.006 0.000 2.361 87 c HN 1.119 nan 8.230 nan 0.000 0.535 88 S N 0.841 116.562 115.700 0.035 0.000 2.565 88 S HA 0.604 5.075 4.470 0.001 0.000 0.274 88 S C -0.800 173.831 174.600 0.051 0.000 1.309 88 S CA -0.391 57.844 58.200 0.059 0.000 1.043 88 S CB 0.572 63.808 63.200 0.060 0.000 0.939 88 S HN 0.568 nan 8.310 nan 0.000 0.504 89 V N 3.452 123.412 119.914 0.077 0.000 2.495 89 V HA 0.405 4.526 4.120 0.001 0.000 0.298 89 V C 1.107 177.245 176.094 0.073 0.000 1.031 89 V CA -0.086 62.211 62.300 -0.005 0.000 0.871 89 V CB 1.675 33.321 31.823 -0.295 0.000 0.988 89 V HN 1.153 nan 8.190 nan 0.000 0.432 90 S N 2.556 118.267 115.700 0.019 0.000 2.486 90 S HA 0.201 4.672 4.470 0.001 0.000 0.220 90 S C 0.402 175.046 174.600 0.072 0.000 1.011 90 S CA 0.177 58.410 58.200 0.056 0.000 0.921 90 S CB 0.237 63.452 63.200 0.024 0.000 0.785 90 S HN 0.800 nan 8.310 nan 0.000 0.517 91 E N -0.641 119.551 120.200 -0.014 0.000 2.311 91 E HA 0.443 4.793 4.350 0.001 0.000 0.281 91 E C -2.142 174.415 176.600 -0.070 0.000 0.905 91 E CA -0.784 55.641 56.400 0.041 0.000 0.778 91 E CB 1.127 30.833 29.700 0.009 0.000 1.240 91 E HN 0.365 nan 8.360 nan 0.000 0.410 92 W N 4.666 125.987 121.300 0.034 0.000 2.736 92 W HA 0.638 5.298 4.660 0.001 0.000 0.355 92 W C -0.151 176.382 176.519 0.023 0.000 1.102 92 W CA -0.711 56.653 57.345 0.031 0.000 1.164 92 W CB 1.048 30.529 29.460 0.035 0.000 1.422 92 W HN 0.438 nan 8.180 nan 0.000 0.572 93 I N 0.432 121.167 120.570 0.275 0.000 2.828 93 I HA 0.792 4.963 4.170 0.001 0.000 0.302 93 I C -1.220 175.000 176.117 0.171 0.000 1.101 93 I CA -1.164 60.238 61.300 0.170 0.000 1.031 93 I CB 2.452 40.510 38.000 0.096 0.000 1.231 93 I HN 0.600 nan 8.210 nan 0.000 0.427 94 I N 0.000 120.641 120.570 0.118 0.000 2.984 94 I HA 0.000 4.171 4.170 0.001 0.000 0.288 94 I CA 0.000 61.357 61.300 0.095 0.000 1.566 94 I CB 0.000 38.044 38.000 0.073 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494