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 2wt8_1_C DATA FIRST_RESID 4 DATA SEQUENCE PILKDVVAYV EVWSSNGTEN YSKTFTTQLV DXGAKVSKTF NKQVTHVIFK DATA SEQUENCE DGYQSTWDKA QKRGVKLVSV LWVEKCRTAG AHIDESLFPA AN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.008 0.000 1.155 4 P CA 0.000 63.101 63.100 0.002 0.000 0.800 4 P CB 0.000 31.703 31.700 0.005 0.000 0.726 5 I N 0.709 121.271 120.570 -0.014 0.000 2.118 5 I HA -0.209 3.961 4.170 0.000 0.000 0.241 5 I C 1.418 177.530 176.117 -0.009 0.000 1.070 5 I CA 1.675 62.965 61.300 -0.017 0.000 1.327 5 I CB -0.376 37.578 38.000 -0.075 0.000 1.034 5 I HN 0.399 nan 8.210 nan 0.000 0.405 6 L N 0.776 121.962 121.223 -0.061 0.000 2.984 6 L HA 0.180 4.520 4.340 0.000 0.000 0.246 6 L C 0.679 177.546 176.870 -0.005 0.000 1.268 6 L CA -0.356 54.427 54.840 -0.094 0.000 1.054 6 L CB -0.389 41.556 42.059 -0.189 0.000 1.393 6 L HN 0.131 nan 8.230 nan 0.000 0.532 7 K N 1.402 121.828 120.400 0.043 0.000 2.530 7 K HA -0.156 4.164 4.320 0.000 0.000 0.280 7 K C 0.044 176.698 176.600 0.090 0.000 1.004 7 K CA 0.857 57.179 56.287 0.058 0.000 1.071 7 K CB 0.343 32.880 32.500 0.061 0.000 0.876 7 K HN 0.234 nan 8.250 nan 0.000 0.487 8 D N 0.557 121.000 120.400 0.073 0.000 2.876 8 D HA -0.157 4.484 4.640 0.000 0.000 0.196 8 D C -0.449 175.916 176.300 0.109 0.000 1.014 8 D CA 0.884 54.939 54.000 0.092 0.000 1.012 8 D CB -1.028 39.837 40.800 0.109 0.000 1.080 8 D HN 0.298 nan 8.370 nan 0.000 0.438 9 V N 1.490 121.446 119.914 0.070 0.000 2.555 9 V HA 0.290 4.410 4.120 0.000 0.000 0.286 9 V C 0.784 176.907 176.094 0.048 0.000 1.044 9 V CA -0.198 62.111 62.300 0.015 0.000 1.026 9 V CB 1.841 33.554 31.823 -0.183 0.000 0.981 9 V HN -0.045 nan 8.190 nan 0.000 0.480 10 V N 5.258 125.239 119.914 0.111 0.000 2.326 10 V HA 0.680 4.800 4.120 0.000 0.000 0.281 10 V C 0.345 176.520 176.094 0.135 0.000 1.015 10 V CA -0.448 61.918 62.300 0.110 0.000 0.823 10 V CB 1.327 33.219 31.823 0.115 0.000 1.009 10 V HN 0.971 nan 8.190 nan 0.000 0.436 11 A N 4.651 127.537 122.820 0.110 0.000 2.312 11 A HA 0.821 5.141 4.320 0.000 0.000 0.328 11 A C -1.341 176.333 177.584 0.151 0.000 1.158 11 A CA -0.497 51.613 52.037 0.122 0.000 0.821 11 A CB 1.048 20.104 19.000 0.094 0.000 1.170 11 A HN 0.834 nan 8.150 nan 0.000 0.490 12 Y N 1.917 122.201 120.300 -0.026 0.000 2.341 12 Y HA 0.568 5.118 4.550 -0.000 0.000 0.338 12 Y C -1.101 174.796 175.900 -0.006 0.000 0.965 12 Y CA -0.913 57.160 58.100 -0.046 0.000 1.108 12 Y CB 1.771 40.114 38.460 -0.195 0.000 1.180 12 Y HN 0.436 nan 8.280 nan 0.000 0.458 13 V N 6.428 125.999 119.914 -0.572 0.000 2.409 13 V HA 0.395 4.515 4.120 0.000 0.000 0.291 13 V C -0.892 174.953 176.094 -0.414 0.000 1.020 13 V CA -0.791 61.310 62.300 -0.332 0.000 0.848 13 V CB 1.527 33.282 31.823 -0.112 0.000 0.990 13 V HN 0.775 nan 8.190 nan 0.000 0.430 14 E N 3.827 123.898 120.200 -0.216 0.000 2.518 14 E HA 0.443 4.793 4.350 0.000 0.000 0.240 14 E C -1.482 175.099 176.600 -0.033 0.000 0.996 14 E CA -0.264 56.120 56.400 -0.025 0.000 0.768 14 E CB 2.223 31.982 29.700 0.097 0.000 1.329 14 E HN 0.446 nan 8.360 nan 0.000 0.408 15 V N 3.299 123.199 119.914 -0.023 0.000 2.349 15 V HA 0.394 4.514 4.120 0.000 0.000 0.284 15 V C -0.920 175.160 176.094 -0.022 0.000 1.014 15 V CA -0.731 61.529 62.300 -0.068 0.000 0.826 15 V CB 0.304 32.036 31.823 -0.152 0.000 1.009 15 V HN 0.526 nan 8.190 nan 0.000 0.431 16 W N 1.770 123.002 121.300 -0.114 0.000 2.799 16 W HA 0.656 5.316 4.660 0.001 0.000 0.349 16 W C 0.686 177.205 176.519 0.000 0.000 1.100 16 W CA -0.627 56.710 57.345 -0.014 0.000 1.174 16 W CB 1.761 31.141 29.460 -0.134 0.000 1.427 16 W HN 0.475 nan 8.180 nan 0.000 0.547 17 S N 0.639 116.556 115.700 0.361 0.000 2.579 17 S HA 0.048 4.518 4.470 0.000 0.000 0.275 17 S C 1.423 176.109 174.600 0.143 0.000 1.345 17 S CA 0.363 58.688 58.200 0.209 0.000 1.031 17 S CB 0.724 64.089 63.200 0.275 0.000 0.892 17 S HN 0.567 nan 8.310 nan 0.000 0.529 18 S N 3.085 118.819 115.700 0.057 0.000 2.440 18 S HA -0.207 4.263 4.470 0.000 0.000 0.238 18 S C 1.360 175.972 174.600 0.019 0.000 1.010 18 S CA 1.364 59.573 58.200 0.016 0.000 0.972 18 S CB -0.928 62.270 63.200 -0.003 0.000 0.774 18 S HN 0.942 nan 8.310 nan 0.000 0.501 19 N N 1.711 120.445 118.700 0.056 0.000 2.550 19 N HA 0.151 4.891 4.740 0.000 0.000 0.186 19 N C 1.329 176.870 175.510 0.051 0.000 1.110 19 N CA 0.828 53.908 53.050 0.050 0.000 0.912 19 N CB -1.125 37.402 38.487 0.066 0.000 0.968 19 N HN 0.619 nan 8.380 nan 0.000 0.448 20 G N -0.891 107.951 108.800 0.071 0.000 2.168 20 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 20 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 20 G C 0.818 175.801 174.900 0.139 0.000 0.997 20 G CA 1.261 46.360 45.100 -0.003 0.000 0.708 20 G HN 0.764 nan 8.290 nan 0.000 0.520 21 T N -3.565 111.150 114.554 0.268 0.000 2.959 21 T HA 0.418 4.768 4.350 0.000 0.000 0.254 21 T C 0.480 175.366 174.700 0.309 0.000 1.003 21 T CA 0.702 62.974 62.100 0.286 0.000 0.950 21 T CB 0.665 69.619 68.868 0.143 0.000 1.090 21 T HN 0.409 nan 8.240 nan 0.000 0.503 22 E N 2.196 122.558 120.200 0.270 0.000 2.145 22 E HA 0.421 4.771 4.350 0.000 0.000 0.270 22 E C -1.262 175.192 176.600 -0.244 0.000 0.906 22 E CA -0.801 55.592 56.400 -0.011 0.000 0.761 22 E CB 1.166 30.853 29.700 -0.022 0.000 1.116 22 E HN 0.114 nan 8.360 nan 0.000 0.408 23 N N 2.576 120.819 118.700 -0.761 0.000 2.426 23 N HA 0.093 4.833 4.740 0.000 0.000 0.257 23 N C -0.992 174.119 175.510 -0.664 0.000 1.002 23 N CA -0.078 52.235 53.050 -1.229 0.000 0.942 23 N CB 0.422 37.995 38.487 -1.524 0.000 1.112 23 N HN 0.476 nan 8.380 nan 0.000 0.499 24 Y N 1.219 121.270 120.300 -0.414 0.000 2.607 24 Y HA 0.209 4.759 4.550 -0.000 0.000 0.266 24 Y C 1.858 177.740 175.900 -0.030 0.000 1.178 24 Y CA -0.151 57.865 58.100 -0.141 0.000 1.226 24 Y CB 0.399 38.882 38.460 0.038 0.000 1.144 24 Y HN 0.501 nan 8.280 nan 0.000 0.528 25 S N -0.060 115.603 115.700 -0.061 0.000 2.383 25 S HA -0.187 4.283 4.470 0.000 0.000 0.227 25 S C 2.105 176.735 174.600 0.051 0.000 1.026 25 S CA 1.058 59.269 58.200 0.018 0.000 0.981 25 S CB -0.013 63.128 63.200 -0.099 0.000 0.818 25 S HN 0.439 nan 8.310 nan 0.000 0.472 26 K N 0.906 121.282 120.400 -0.041 0.000 2.103 26 K HA -0.154 4.166 4.320 0.000 0.000 0.207 26 K C 2.443 179.007 176.600 -0.060 0.000 1.048 26 K CA 1.723 57.978 56.287 -0.054 0.000 0.930 26 K CB -0.390 32.055 32.500 -0.091 0.000 0.716 26 K HN 0.554 nan 8.250 nan 0.000 0.444 27 T N -1.594 112.900 114.554 -0.100 0.000 2.867 27 T HA -0.110 4.240 4.350 0.000 0.000 0.268 27 T C 1.691 176.187 174.700 -0.339 0.000 1.057 27 T CA 1.007 62.962 62.100 -0.242 0.000 1.136 27 T CB -0.312 68.349 68.868 -0.345 0.000 0.874 27 T HN 0.135 nan 8.240 nan 0.000 0.466 28 F N 1.666 121.599 119.950 -0.029 0.000 2.335 28 F HA 0.179 4.706 4.527 0.000 0.000 0.296 28 F C 2.930 178.709 175.800 -0.035 0.000 1.091 28 F CA 0.853 58.835 58.000 -0.031 0.000 1.399 28 F CB -0.960 38.028 39.000 -0.019 0.000 1.067 28 F HN 0.124 nan 8.300 nan 0.000 0.520 29 T N -0.615 114.003 114.554 0.107 0.000 2.652 29 T HA -0.207 4.143 4.350 0.000 0.000 0.267 29 T C 2.046 176.748 174.700 0.005 0.000 1.039 29 T CA 2.248 64.375 62.100 0.045 0.000 1.153 29 T CB -0.667 68.213 68.868 0.020 0.000 0.863 29 T HN 0.229 nan 8.240 nan 0.000 0.428 30 T N 2.297 116.833 114.554 -0.031 0.000 2.699 30 T HA -0.172 4.178 4.350 0.000 0.000 0.268 30 T C 2.159 176.826 174.700 -0.056 0.000 1.036 30 T CA 1.404 63.474 62.100 -0.051 0.000 1.147 30 T CB -0.372 68.450 68.868 -0.077 0.000 0.862 30 T HN 0.504 nan 8.240 nan 0.000 0.446 31 Q N 0.291 120.049 119.800 -0.070 0.000 2.084 31 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 31 Q C 2.425 178.389 176.000 -0.060 0.000 0.978 31 Q CA 1.124 56.883 55.803 -0.074 0.000 0.844 31 Q CB -0.399 28.290 28.738 -0.081 0.000 0.898 31 Q HN 0.463 nan 8.270 nan 0.000 0.426 32 L N -0.252 120.955 121.223 -0.026 0.000 2.017 32 L HA -0.190 4.150 4.340 0.000 0.000 0.208 32 L C 2.315 179.163 176.870 -0.037 0.000 1.073 32 L CA 0.809 55.631 54.840 -0.031 0.000 0.745 32 L CB -0.424 41.648 42.059 0.021 0.000 0.894 32 L HN 0.097 nan 8.230 nan 0.000 0.432 33 V N -1.028 118.872 119.914 -0.023 0.000 2.490 33 V HA -0.195 3.925 4.120 0.000 0.000 0.250 33 V C 1.009 177.084 176.094 -0.031 0.000 1.061 33 V CA 1.041 63.329 62.300 -0.020 0.000 1.064 33 V CB -0.579 31.236 31.823 -0.012 0.000 0.670 33 V HN 0.371 nan 8.190 nan 0.000 0.461 37 A N 0.614 123.417 122.820 -0.028 0.000 2.332 37 A HA 0.723 5.043 4.320 0.000 0.000 0.258 37 A C 0.206 177.794 177.584 0.007 0.000 1.087 37 A CA 0.044 52.072 52.037 -0.015 0.000 0.802 37 A CB 0.498 19.480 19.000 -0.030 0.000 1.042 37 A HN 0.225 nan 8.150 nan 0.000 0.489 38 K N 0.184 120.598 120.400 0.025 0.000 2.138 38 K HA 0.558 4.878 4.320 0.000 0.000 0.263 38 K C -1.333 175.299 176.600 0.053 0.000 0.965 38 K CA -0.492 55.817 56.287 0.038 0.000 0.868 38 K CB 1.915 34.443 32.500 0.046 0.000 1.083 38 K HN 0.335 nan 8.250 nan 0.000 0.443 39 V N 1.814 121.762 119.914 0.056 0.000 2.409 39 V HA 0.197 4.317 4.120 0.000 0.000 0.291 39 V C -0.225 175.928 176.094 0.098 0.000 1.020 39 V CA -0.677 61.668 62.300 0.075 0.000 0.848 39 V CB 1.578 33.435 31.823 0.057 0.000 0.990 39 V HN 0.798 nan 8.190 nan 0.000 0.430 40 S N 3.917 119.704 115.700 0.144 0.000 2.554 40 S HA 0.329 4.799 4.470 0.000 0.000 0.278 40 S C 1.105 175.848 174.600 0.238 0.000 1.242 40 S CA -0.682 57.620 58.200 0.170 0.000 1.051 40 S CB 0.944 64.250 63.200 0.176 0.000 0.986 40 S HN 0.695 nan 8.310 nan 0.000 0.502 41 K N 1.740 122.255 120.400 0.191 0.000 2.288 41 K HA 0.005 4.325 4.320 0.000 0.000 0.201 41 K C 0.951 177.740 176.600 0.315 0.000 1.048 41 K CA 0.842 57.260 56.287 0.218 0.000 0.956 41 K CB -0.353 32.231 32.500 0.139 0.000 0.746 41 K HN 0.834 nan 8.250 nan 0.000 0.461 42 T N -2.611 112.075 114.554 0.221 0.000 2.916 42 T HA 0.324 4.674 4.350 0.000 0.000 0.292 42 T C -0.508 174.106 174.700 -0.143 0.000 1.055 42 T CA -0.836 61.304 62.100 0.065 0.000 1.009 42 T CB 1.340 70.233 68.868 0.042 0.000 1.118 42 T HN -0.077 nan 8.240 nan 0.000 0.497 43 F N 4.569 124.105 119.950 -0.691 0.000 2.652 43 F HA 0.328 4.855 4.527 -0.000 0.000 0.352 43 F C 0.345 175.990 175.800 -0.258 0.000 1.259 43 F CA -2.030 55.575 58.000 -0.659 0.000 1.249 43 F CB -1.571 36.975 39.000 -0.757 0.000 1.628 43 F HN 0.769 nan 8.300 nan 0.000 0.654 44 N N 2.016 120.807 118.700 0.152 0.000 2.566 44 N HA 0.200 4.940 4.740 0.000 0.000 0.299 44 N C 0.716 176.275 175.510 0.082 0.000 1.277 44 N CA -0.482 52.603 53.050 0.058 0.000 0.965 44 N CB 0.472 38.988 38.487 0.048 0.000 1.142 44 N HN 0.218 nan 8.380 nan 0.000 0.596 45 K N -1.341 119.076 120.400 0.030 0.000 2.366 45 K HA -0.057 4.263 4.320 0.000 0.000 0.198 45 K C 1.284 177.920 176.600 0.059 0.000 1.044 45 K CA 0.707 57.009 56.287 0.024 0.000 0.973 45 K CB -0.025 32.473 32.500 -0.004 0.000 0.767 45 K HN 0.716 nan 8.250 nan 0.000 0.475 46 Q N -0.122 119.723 119.800 0.074 0.000 2.403 46 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 46 Q C 0.084 176.150 176.000 0.111 0.000 0.932 46 Q CA -0.018 55.833 55.803 0.080 0.000 0.945 46 Q CB 0.239 29.017 28.738 0.067 0.000 1.045 46 Q HN -0.122 nan 8.270 nan 0.000 0.511 47 V N 3.194 123.198 119.914 0.149 0.000 2.540 47 V HA -0.070 4.050 4.120 0.000 0.000 0.297 47 V C 1.461 177.644 176.094 0.149 0.000 1.024 47 V CA 1.255 63.655 62.300 0.167 0.000 1.105 47 V CB 1.013 32.957 31.823 0.202 0.000 0.938 47 V HN 0.601 nan 8.190 nan 0.000 0.482 48 T N 1.037 115.684 114.554 0.156 0.000 3.015 48 T HA 0.177 4.527 4.350 0.000 0.000 0.250 48 T C 0.391 175.069 174.700 -0.037 0.000 1.057 48 T CA 0.202 62.375 62.100 0.122 0.000 1.066 48 T CB 0.080 69.101 68.868 0.255 0.000 0.959 48 T HN 0.660 nan 8.240 nan 0.000 0.488 49 H N -0.183 118.860 119.070 -0.045 0.000 2.771 49 H HA 0.702 5.258 4.556 0.000 0.000 0.361 49 H C -1.427 173.829 175.328 -0.120 0.000 1.108 49 H CA -0.719 55.255 56.048 -0.124 0.000 1.201 49 H CB 2.183 31.851 29.762 -0.156 0.000 1.681 49 H HN 0.021 nan 8.280 nan 0.000 0.534 50 V N 4.412 124.285 119.914 -0.068 0.000 2.378 50 V HA 0.267 4.387 4.120 0.000 0.000 0.288 50 V C -0.300 175.811 176.094 0.029 0.000 1.016 50 V CA -0.637 61.632 62.300 -0.053 0.000 0.840 50 V CB 0.989 32.727 31.823 -0.141 0.000 0.994 50 V HN 0.548 nan 8.190 nan 0.000 0.431 51 I N 6.036 126.638 120.570 0.053 0.000 2.312 51 I HA 0.386 4.556 4.170 0.000 0.000 0.291 51 I C -0.503 175.681 176.117 0.111 0.000 1.031 51 I CA 0.154 61.500 61.300 0.075 0.000 1.293 51 I CB 0.596 38.628 38.000 0.052 0.000 1.403 51 I HN 0.512 nan 8.210 nan 0.000 0.484 52 F N 7.473 127.432 119.950 0.015 0.000 2.507 52 F HA 0.575 5.101 4.527 -0.000 0.000 0.328 52 F C -0.443 175.398 175.800 0.069 0.000 1.136 52 F CA -0.630 57.422 58.000 0.086 0.000 0.930 52 F CB 1.040 40.169 39.000 0.215 0.000 1.166 52 F HN 0.321 nan 8.300 nan 0.000 0.436 53 K N 5.806 125.972 120.400 -0.390 0.000 2.637 53 K HA 0.219 4.539 4.320 0.000 0.000 0.248 53 K C -0.998 175.342 176.600 -0.434 0.000 0.971 53 K CA -0.401 55.727 56.287 -0.265 0.000 0.858 53 K CB 0.888 33.286 32.500 -0.171 0.000 1.170 53 K HN 0.754 nan 8.250 nan 0.000 0.443 54 D N 2.098 122.247 120.400 -0.418 0.000 2.751 54 D HA -0.172 4.468 4.640 0.000 0.000 0.233 54 D C 0.310 176.296 176.300 -0.523 0.000 1.149 54 D CA 1.505 55.313 54.000 -0.320 0.000 0.682 54 D CB -0.799 39.922 40.800 -0.131 0.000 1.068 54 D HN 0.822 nan 8.370 nan 0.000 0.429 55 G N -1.277 106.882 108.800 -1.069 0.000 2.531 55 G HA2 0.400 4.360 3.960 0.000 0.000 0.253 55 G HA3 0.400 4.360 3.960 0.000 0.000 0.253 55 G C -0.284 174.417 174.900 -0.331 0.000 1.439 55 G CA -0.615 44.022 45.100 -0.772 0.000 1.056 55 G HN 0.130 nan 8.290 nan 0.000 0.555 56 Y N -0.421 119.960 120.300 0.135 0.000 2.319 56 Y HA 0.233 4.783 4.550 -0.000 0.000 0.328 56 Y C 1.727 177.842 175.900 0.358 0.000 1.133 56 Y CA -0.091 58.113 58.100 0.173 0.000 1.265 56 Y CB 1.729 40.276 38.460 0.146 0.000 1.218 56 Y HN 0.542 nan 8.280 nan 0.000 0.508 57 Q N 1.613 121.631 119.800 0.363 0.000 2.135 57 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 57 Q C 2.057 178.246 176.000 0.315 0.000 0.981 57 Q CA 2.294 58.270 55.803 0.289 0.000 0.856 57 Q CB -0.212 28.619 28.738 0.155 0.000 0.902 57 Q HN 0.832 nan 8.270 nan 0.000 0.425 58 S N -1.812 114.062 115.700 0.289 0.000 2.382 58 S HA -0.161 4.309 4.470 0.000 0.000 0.228 58 S C 2.006 176.769 174.600 0.271 0.000 1.027 58 S CA 1.518 59.846 58.200 0.214 0.000 0.991 58 S CB -0.878 62.404 63.200 0.136 0.000 0.823 58 S HN 0.410 nan 8.310 nan 0.000 0.469 59 T N 1.044 115.855 114.554 0.429 0.000 2.777 59 T HA -0.059 4.291 4.350 0.000 0.000 0.266 59 T C 1.321 176.276 174.700 0.426 0.000 1.040 59 T CA 1.107 63.537 62.100 0.550 0.000 1.141 59 T CB -0.476 68.839 68.868 0.746 0.000 0.868 59 T HN 0.625 nan 8.240 nan 0.000 0.444 60 W N 2.420 123.773 121.300 0.089 0.000 2.335 60 W HA -0.170 4.490 4.660 0.000 0.000 0.311 60 W C 1.479 177.966 176.519 -0.053 0.000 1.213 60 W CA 1.488 58.710 57.345 -0.205 0.000 1.274 60 W CB -0.347 28.897 29.460 -0.361 0.000 1.148 60 W HN 0.254 nan 8.180 nan 0.000 0.498 61 D N 0.180 120.712 120.400 0.221 0.000 2.097 61 D HA -0.225 4.415 4.640 0.000 0.000 0.195 61 D C 2.015 178.309 176.300 -0.010 0.000 0.989 61 D CA 1.949 56.009 54.000 0.100 0.000 0.827 61 D CB -0.513 40.363 40.800 0.126 0.000 0.966 61 D HN 0.229 nan 8.370 nan 0.000 0.456 62 K N 0.673 121.082 120.400 0.014 0.000 2.057 62 K HA -0.086 4.234 4.320 0.000 0.000 0.207 62 K C 2.012 178.577 176.600 -0.058 0.000 1.049 62 K CA 1.291 57.519 56.287 -0.098 0.000 0.931 62 K CB -0.041 32.288 32.500 -0.284 0.000 0.714 62 K HN 0.020 nan 8.250 nan 0.000 0.440 63 A N 1.113 123.999 122.820 0.109 0.000 1.902 63 A HA -0.178 4.142 4.320 0.000 0.000 0.217 63 A C 2.088 179.579 177.584 -0.155 0.000 1.181 63 A CA 1.323 53.412 52.037 0.088 0.000 0.623 63 A CB -0.470 18.508 19.000 -0.037 0.000 0.818 63 A HN 0.394 nan 8.150 nan 0.000 0.443 64 Q N -0.437 119.184 119.800 -0.298 0.000 2.119 64 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 64 Q C 2.094 178.000 176.000 -0.156 0.000 0.972 64 Q CA 1.752 57.381 55.803 -0.290 0.000 0.847 64 Q CB -0.296 28.244 28.738 -0.331 0.000 0.903 64 Q HN 0.814 nan 8.270 nan 0.000 0.433 65 K N 0.357 120.685 120.400 -0.121 0.000 2.057 65 K HA -0.086 4.234 4.320 0.000 0.000 0.206 65 K C 1.551 178.099 176.600 -0.087 0.000 1.050 65 K CA 0.803 57.036 56.287 -0.090 0.000 0.935 65 K CB 0.273 32.722 32.500 -0.083 0.000 0.715 65 K HN -0.068 nan 8.250 nan 0.000 0.439 66 R N -0.530 119.916 120.500 -0.090 0.000 2.317 66 R HA 0.113 4.453 4.340 0.000 0.000 0.208 66 R C 0.783 177.048 176.300 -0.058 0.000 0.914 66 R CA 0.710 56.765 56.100 -0.075 0.000 1.060 66 R CB 0.144 30.391 30.300 -0.088 0.000 1.015 66 R HN 0.504 nan 8.270 nan 0.000 0.498 67 G N 1.186 109.940 108.800 -0.077 0.000 2.198 67 G HA2 -0.259 3.702 3.960 0.000 0.000 0.260 67 G HA3 -0.259 3.702 3.960 0.000 0.000 0.260 67 G C 0.110 174.956 174.900 -0.090 0.000 1.025 67 G CA 0.362 45.408 45.100 -0.089 0.000 0.769 67 G HN 0.152 nan 8.290 nan 0.000 0.507 68 V N 0.509 120.384 119.914 -0.066 0.000 2.583 68 V HA 0.219 4.339 4.120 0.000 0.000 0.287 68 V C 1.194 177.180 176.094 -0.180 0.000 1.051 68 V CA -0.365 61.891 62.300 -0.073 0.000 1.010 68 V CB 1.295 33.164 31.823 0.076 0.000 0.988 68 V HN 0.394 nan 8.190 nan 0.000 0.478 69 K N 5.199 125.431 120.400 -0.280 0.000 2.453 69 K HA 0.150 4.470 4.320 0.000 0.000 0.280 69 K C -0.614 175.799 176.600 -0.312 0.000 1.045 69 K CA 0.255 56.328 56.287 -0.355 0.000 1.059 69 K CB 0.135 32.280 32.500 -0.592 0.000 0.901 69 K HN 0.472 nan 8.250 nan 0.000 0.475 70 L N 4.891 125.948 121.223 -0.276 0.000 2.262 70 L HA 0.264 4.604 4.340 0.000 0.000 0.288 70 L C -0.346 176.442 176.870 -0.137 0.000 1.035 70 L CA -0.856 53.844 54.840 -0.233 0.000 0.820 70 L CB 1.159 42.970 42.059 -0.413 0.000 1.204 70 L HN 0.403 nan 8.230 nan 0.000 0.424 71 V N 0.579 120.443 119.914 -0.082 0.000 2.864 71 V HA 0.724 4.844 4.120 0.000 0.000 0.314 71 V C 0.169 176.339 176.094 0.127 0.000 1.073 71 V CA -0.729 61.555 62.300 -0.027 0.000 0.956 71 V CB 1.708 33.365 31.823 -0.275 0.000 1.023 71 V HN 0.714 nan 8.190 nan 0.000 0.435 72 S N 1.551 117.373 115.700 0.203 0.000 2.645 72 S HA 0.379 4.849 4.470 0.000 0.000 0.266 72 S C 1.272 175.940 174.600 0.113 0.000 1.258 72 S CA -0.027 58.282 58.200 0.181 0.000 0.990 72 S CB 1.298 64.631 63.200 0.221 0.000 0.967 72 S HN 2.027 nan 8.310 nan 0.000 0.556 73 V N -0.492 119.390 119.914 -0.053 0.000 2.720 73 V HA -0.078 4.042 4.120 0.000 0.000 0.256 73 V C 1.947 178.012 176.094 -0.048 0.000 1.082 73 V CA 1.352 63.511 62.300 -0.235 0.000 1.101 73 V CB -1.439 29.985 31.823 -0.665 0.000 0.693 73 V HN 0.805 nan 8.190 nan 0.000 0.479 74 L N -1.524 119.724 121.223 0.043 0.000 2.265 74 L HA -0.089 4.251 4.340 0.000 0.000 0.215 74 L C 2.376 179.035 176.870 -0.353 0.000 1.117 74 L CA 2.062 56.911 54.840 0.014 0.000 0.782 74 L CB -0.625 41.600 42.059 0.278 0.000 0.914 74 L HN 0.596 nan 8.230 nan 0.000 0.441 75 W N 0.545 121.563 121.300 -0.471 0.000 2.381 75 W HA -0.152 4.509 4.660 0.000 0.000 0.301 75 W C 2.178 178.464 176.519 -0.390 0.000 1.205 75 W CA 1.428 58.375 57.345 -0.663 0.000 1.285 75 W CB -0.228 29.109 29.460 -0.205 0.000 1.133 75 W HN -0.198 nan 8.180 nan 0.000 0.521 76 V N 0.950 120.742 119.914 -0.203 0.000 2.295 76 V HA -0.332 3.788 4.120 0.000 0.000 0.246 76 V C 2.305 178.223 176.094 -0.293 0.000 1.049 76 V CA 2.426 64.553 62.300 -0.288 0.000 1.024 76 V CB -1.195 30.665 31.823 0.062 0.000 0.648 76 V HN 0.347 nan 8.190 nan 0.000 0.447 77 E N 0.575 120.676 120.200 -0.165 0.000 2.058 77 E HA -0.344 4.006 4.350 0.000 0.000 0.194 77 E C 2.223 178.685 176.600 -0.229 0.000 0.997 77 E CA 1.934 58.254 56.400 -0.133 0.000 0.801 77 E CB -0.130 29.545 29.700 -0.042 0.000 0.746 77 E HN 0.408 nan 8.360 nan 0.000 0.450 78 K N 0.635 120.815 120.400 -0.368 0.000 2.057 78 K HA -0.101 4.219 4.320 0.000 0.000 0.207 78 K C 2.050 178.448 176.600 -0.337 0.000 1.049 78 K CA 1.694 57.777 56.287 -0.341 0.000 0.931 78 K CB -0.867 31.326 32.500 -0.512 0.000 0.714 78 K HN 0.274 nan 8.250 nan 0.000 0.440 79 C N 0.240 119.218 119.300 -0.538 0.000 2.413 79 C HA -0.055 4.405 4.460 0.000 0.000 0.277 79 C C 2.734 177.541 174.990 -0.305 0.000 1.265 79 C CA 1.122 59.843 59.018 -0.494 0.000 1.752 79 C CB -0.774 26.471 27.740 -0.825 0.000 1.998 79 C HN 0.547 nan 8.230 nan 0.000 0.489 80 R N 0.306 120.641 120.500 -0.275 0.000 2.062 80 R HA -0.109 4.231 4.340 0.000 0.000 0.229 80 R C 2.151 178.375 176.300 -0.126 0.000 1.128 80 R CA 1.862 57.855 56.100 -0.178 0.000 0.960 80 R CB -0.553 29.655 30.300 -0.154 0.000 0.855 80 R HN 0.445 nan 8.270 nan 0.000 0.432 81 T N 0.471 114.954 114.554 -0.119 0.000 2.684 81 T HA -0.122 4.228 4.350 0.000 0.000 0.267 81 T C 1.647 176.311 174.700 -0.059 0.000 1.036 81 T CA 1.625 63.681 62.100 -0.074 0.000 1.148 81 T CB -0.221 68.614 68.868 -0.056 0.000 0.863 81 T HN 0.459 nan 8.240 nan 0.000 0.436 82 A N 0.154 122.933 122.820 -0.068 0.000 2.169 82 A HA 0.489 4.809 4.320 0.000 0.000 0.212 82 A C 1.807 179.365 177.584 -0.044 0.000 1.153 82 A CA 0.878 52.891 52.037 -0.040 0.000 0.756 82 A CB -0.725 18.262 19.000 -0.022 0.000 0.813 82 A HN 0.785 nan 8.150 nan 0.000 0.471 83 G N -1.530 107.227 108.800 -0.071 0.000 2.273 83 G HA2 0.177 4.137 3.960 0.000 0.000 0.280 83 G HA3 0.177 4.137 3.960 0.000 0.000 0.280 83 G C 0.158 175.030 174.900 -0.046 0.000 1.047 83 G CA 0.615 45.677 45.100 -0.064 0.000 0.869 83 G HN 1.780 nan 8.290 nan 0.000 0.502 84 A N -1.178 121.608 122.820 -0.057 0.000 2.587 84 A HA 0.742 5.062 4.320 0.000 0.000 0.293 84 A C -0.361 177.226 177.584 0.005 0.000 1.087 84 A CA -0.109 51.926 52.037 -0.003 0.000 0.692 84 A CB 0.856 19.872 19.000 0.026 0.000 1.291 84 A HN 1.117 nan 8.150 nan 0.000 0.407 85 H N 2.650 121.705 119.070 -0.025 0.000 3.205 85 H HA 0.287 4.843 4.556 -0.000 0.000 0.262 85 H C -0.047 175.350 175.328 0.114 0.000 1.333 85 H CA -0.606 55.459 56.048 0.027 0.000 1.499 85 H CB -0.192 29.625 29.762 0.092 0.000 1.609 85 H HN 0.427 nan 8.280 nan 0.000 0.498 86 I N 3.254 123.998 120.570 0.290 0.000 2.692 86 I HA -0.100 4.070 4.170 0.000 0.000 0.284 86 I C 0.983 177.497 176.117 0.661 0.000 1.159 86 I CA 0.059 61.575 61.300 0.361 0.000 1.423 86 I CB 0.380 38.483 38.000 0.173 0.000 1.380 86 I HN 0.705 nan 8.210 nan 0.000 0.580 87 D N 4.694 125.363 120.400 0.448 0.000 2.434 87 D HA -0.030 4.610 4.640 0.000 0.000 0.252 87 D C 0.937 177.493 176.300 0.426 0.000 1.185 87 D CA 0.143 54.361 54.000 0.363 0.000 0.886 87 D CB 0.952 41.876 40.800 0.208 0.000 1.148 87 D HN 0.397 nan 8.370 nan 0.000 0.483 88 E N 0.979 121.349 120.200 0.284 0.000 2.204 88 E HA -0.164 4.186 4.350 0.000 0.000 0.195 88 E C 1.970 178.622 176.600 0.086 0.000 0.990 88 E CA 1.006 57.431 56.400 0.042 0.000 0.821 88 E CB 0.008 29.581 29.700 -0.212 0.000 0.750 88 E HN 0.514 nan 8.360 nan 0.000 0.477 89 S N 0.219 115.970 115.700 0.084 0.000 2.442 89 S HA -0.091 4.379 4.470 0.000 0.000 0.236 89 S C 1.770 176.398 174.600 0.047 0.000 1.007 89 S CA 0.627 58.853 58.200 0.043 0.000 0.965 89 S CB -0.275 62.939 63.200 0.024 0.000 0.773 89 S HN 0.213 nan 8.310 nan 0.000 0.504 90 L N -0.842 120.443 121.223 0.104 0.000 2.554 90 L HA 0.305 4.645 4.340 0.000 0.000 0.226 90 L C -0.040 176.630 176.870 -0.333 0.000 1.137 90 L CA 0.503 55.297 54.840 -0.077 0.000 0.863 90 L CB -0.153 41.885 42.059 -0.035 0.000 0.985 90 L HN 0.269 nan 8.230 nan 0.000 0.451 91 F N -0.376 119.648 119.950 0.123 0.000 2.593 91 F HA 0.334 4.861 4.527 -0.000 0.000 0.336 91 F C -2.398 173.449 175.800 0.078 0.000 1.491 91 F CA -2.084 55.999 58.000 0.139 0.000 1.114 91 F CB 0.419 39.582 39.000 0.273 0.000 1.468 91 F HN -0.193 nan 8.300 nan 0.000 0.579 92 P HA 0.226 nan 4.420 nan 0.000 0.275 92 P C -0.108 177.293 177.300 0.169 0.000 1.227 92 P CA -0.077 63.087 63.100 0.107 0.000 0.781 92 P CB 0.974 32.716 31.700 0.070 0.000 0.906 93 A N 2.674 125.606 122.820 0.187 0.000 2.386 93 A HA 0.570 4.890 4.320 0.000 0.000 0.248 93 A C 0.201 178.025 177.584 0.400 0.000 1.082 93 A CA 0.010 52.234 52.037 0.312 0.000 0.789 93 A CB -0.176 19.062 19.000 0.397 0.000 1.025 93 A HN 0.582 nan 8.150 nan 0.000 0.490 94 A N 1.297 124.313 122.820 0.327 0.000 2.356 94 A HA 0.714 5.034 4.320 0.000 0.000 0.323 94 A C -0.136 177.400 177.584 -0.079 0.000 1.119 94 A CA -0.693 51.436 52.037 0.153 0.000 0.790 94 A CB 0.983 20.031 19.000 0.081 0.000 1.273 94 A HN 0.952 nan 8.150 nan 0.000 0.452 95 N N 0.000 118.392 118.700 -0.513 0.000 1.763 95 N HA 0.000 4.740 4.740 0.000 0.000 0.220 95 N CA 0.000 52.647 53.050 -0.673 0.000 0.885 95 N CB 0.000 37.429 38.487 -1.764 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667