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_A DATA FIRST_RESID -1 DATA SEQUENCE GAXAAPILKD VVAYVEVWSS NGTENYSKTF TTQLVDXGAK VSKTFNKQVT DATA SEQUENCE HVIFKDGYQS TWDKAQKRGV KLVSVLWVEK CRTAGAHIDE SLFPAAN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.901 174.900 0.002 0.000 0.946 -1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 A N 1.091 123.921 122.820 0.016 0.000 2.346 3 A HA 0.691 5.011 4.320 0.001 0.000 0.252 3 A C -2.181 175.412 177.584 0.016 0.000 1.089 3 A CA -0.880 51.168 52.037 0.019 0.000 0.797 3 A CB -0.961 18.056 19.000 0.029 0.000 1.047 3 A HN 0.623 nan 8.150 nan 0.000 0.494 4 P HA 0.088 nan 4.420 nan 0.000 0.264 4 P C 0.684 177.989 177.300 0.008 0.000 1.183 4 P CA 0.051 63.153 63.100 0.004 0.000 0.763 4 P CB 0.249 31.951 31.700 0.003 0.000 0.807 5 I N 1.800 122.361 120.570 -0.015 0.000 2.151 5 I HA -0.222 3.948 4.170 0.001 0.000 0.243 5 I C 1.370 177.473 176.117 -0.023 0.000 1.080 5 I CA 1.587 62.875 61.300 -0.020 0.000 1.339 5 I CB -0.278 37.679 38.000 -0.073 0.000 1.039 5 I HN 0.340 nan 8.210 nan 0.000 0.409 6 L N 0.933 122.112 121.223 -0.073 0.000 3.034 6 L HA 0.187 4.527 4.340 0.001 0.000 0.245 6 L C 0.317 177.178 176.870 -0.015 0.000 1.295 6 L CA -0.474 54.297 54.840 -0.115 0.000 1.068 6 L CB -0.159 41.787 42.059 -0.188 0.000 1.426 6 L HN 0.017 nan 8.230 nan 0.000 0.531 7 K N 1.093 121.519 120.400 0.043 0.000 2.524 7 K HA -0.094 4.227 4.320 0.001 0.000 0.279 7 K C 0.569 177.223 176.600 0.090 0.000 0.993 7 K CA 0.888 57.209 56.287 0.058 0.000 1.030 7 K CB 0.181 32.720 32.500 0.064 0.000 0.891 7 K HN 0.217 nan 8.250 nan 0.000 0.488 8 D N 0.700 121.143 120.400 0.072 0.000 2.911 8 D HA -0.175 4.466 4.640 0.001 0.000 0.199 8 D C -0.642 175.722 176.300 0.106 0.000 1.041 8 D CA 0.965 55.019 54.000 0.090 0.000 1.013 8 D CB -1.329 39.535 40.800 0.107 0.000 1.093 8 D HN 0.280 nan 8.370 nan 0.000 0.431 9 V N 1.372 121.324 119.914 0.064 0.000 2.555 9 V HA 0.281 4.402 4.120 0.001 0.000 0.286 9 V C 0.822 176.941 176.094 0.042 0.000 1.044 9 V CA -0.211 62.094 62.300 0.009 0.000 1.026 9 V CB 1.864 33.570 31.823 -0.195 0.000 0.981 9 V HN -0.044 nan 8.190 nan 0.000 0.480 10 V N 5.091 125.066 119.914 0.102 0.000 2.349 10 V HA 0.683 4.804 4.120 0.001 0.000 0.284 10 V C 0.324 176.486 176.094 0.114 0.000 1.014 10 V CA -0.453 61.905 62.300 0.097 0.000 0.826 10 V CB 1.314 33.200 31.823 0.104 0.000 1.009 10 V HN 0.974 nan 8.190 nan 0.000 0.431 11 A N 4.611 127.484 122.820 0.089 0.000 2.312 11 A HA 0.814 5.135 4.320 0.001 0.000 0.326 11 A C -1.316 176.340 177.584 0.120 0.000 1.172 11 A CA -0.502 51.592 52.037 0.096 0.000 0.821 11 A CB 1.027 20.071 19.000 0.072 0.000 1.166 11 A HN 0.834 nan 8.150 nan 0.000 0.493 12 Y N 2.072 122.333 120.300 -0.064 0.000 2.352 12 Y HA 0.570 5.121 4.550 0.001 0.000 0.339 12 Y C -0.975 174.907 175.900 -0.030 0.000 0.992 12 Y CA -0.862 57.195 58.100 -0.072 0.000 1.100 12 Y CB 1.712 40.036 38.460 -0.226 0.000 1.192 12 Y HN 0.441 nan 8.280 nan 0.000 0.458 13 V N 6.330 125.903 119.914 -0.569 0.000 2.417 13 V HA 0.372 4.492 4.120 0.001 0.000 0.291 13 V C -0.730 175.066 176.094 -0.497 0.000 1.024 13 V CA -0.810 61.269 62.300 -0.368 0.000 0.861 13 V CB 1.495 33.234 31.823 -0.140 0.000 0.985 13 V HN 0.809 nan 8.190 nan 0.000 0.436 14 E N 3.739 123.781 120.200 -0.264 0.000 2.731 14 E HA 0.498 4.849 4.350 0.001 0.000 0.248 14 E C -1.767 174.766 176.600 -0.112 0.000 1.084 14 E CA -0.161 56.174 56.400 -0.109 0.000 0.776 14 E CB 1.631 31.407 29.700 0.126 0.000 1.404 14 E HN 0.508 nan 8.360 nan 0.000 0.395 15 V N 4.192 123.991 119.914 -0.191 0.000 2.376 15 V HA 0.456 4.576 4.120 0.001 0.000 0.287 15 V C -0.868 175.118 176.094 -0.180 0.000 1.015 15 V CA -0.572 61.630 62.300 -0.164 0.000 0.834 15 V CB 0.518 32.244 31.823 -0.162 0.000 1.001 15 V HN 0.524 nan 8.190 nan 0.000 0.428 16 W N 2.099 123.355 121.300 -0.072 0.000 2.799 16 W HA 0.637 5.297 4.660 0.001 0.000 0.349 16 W C 0.725 177.268 176.519 0.041 0.000 1.100 16 W CA -0.555 56.796 57.345 0.010 0.000 1.174 16 W CB 1.817 31.214 29.460 -0.104 0.000 1.427 16 W HN 0.601 nan 8.180 nan 0.000 0.547 17 S N -0.031 115.919 115.700 0.416 0.000 2.576 17 S HA 0.042 4.513 4.470 0.001 0.000 0.272 17 S C 0.914 175.608 174.600 0.157 0.000 1.352 17 S CA 0.052 58.405 58.200 0.255 0.000 1.021 17 S CB 1.054 64.432 63.200 0.296 0.000 0.887 17 S HN 0.467 nan 8.310 nan 0.000 0.542 18 S N 2.036 117.780 115.700 0.073 0.000 2.383 18 S HA -0.194 4.277 4.470 0.001 0.000 0.229 18 S C 1.644 176.250 174.600 0.009 0.000 1.030 18 S CA 1.446 59.660 58.200 0.023 0.000 1.002 18 S CB -0.874 62.331 63.200 0.009 0.000 0.829 18 S HN 0.978 nan 8.310 nan 0.000 0.467 19 N N 1.244 119.964 118.700 0.034 0.000 2.461 19 N HA 0.170 4.911 4.740 0.001 0.000 0.188 19 N C 1.078 176.588 175.510 -0.001 0.000 1.134 19 N CA 0.821 53.879 53.050 0.013 0.000 0.878 19 N CB -0.668 37.835 38.487 0.026 0.000 0.972 19 N HN 0.454 nan 8.380 nan 0.000 0.456 20 G N -0.694 108.122 108.800 0.028 0.000 2.162 20 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 20 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 20 G C 0.933 175.900 174.900 0.111 0.000 0.976 20 G CA 1.018 46.094 45.100 -0.040 0.000 0.655 20 G HN 0.655 nan 8.290 nan 0.000 0.533 21 T N -2.810 111.855 114.554 0.185 0.000 3.054 21 T HA 0.370 4.721 4.350 0.001 0.000 0.259 21 T C 0.569 175.426 174.700 0.263 0.000 1.092 21 T CA 1.202 63.414 62.100 0.186 0.000 1.121 21 T CB 0.535 69.469 68.868 0.110 0.000 0.912 21 T HN 0.377 nan 8.240 nan 0.000 0.489 22 E N 1.905 122.293 120.200 0.314 0.000 2.246 22 E HA 0.363 4.714 4.350 0.001 0.000 0.266 22 E C -1.460 175.041 176.600 -0.165 0.000 0.880 22 E CA -0.648 55.774 56.400 0.037 0.000 0.762 22 E CB 1.784 31.451 29.700 -0.055 0.000 1.180 22 E HN 0.122 nan 8.360 nan 0.000 0.416 23 N N 2.291 120.606 118.700 -0.641 0.000 2.426 23 N HA 0.123 4.863 4.740 0.001 0.000 0.257 23 N C -0.698 174.413 175.510 -0.665 0.000 1.002 23 N CA -0.088 52.310 53.050 -1.086 0.000 0.942 23 N CB 0.351 38.053 38.487 -1.309 0.000 1.112 23 N HN 0.437 nan 8.380 nan 0.000 0.499 24 Y N 1.276 121.355 120.300 -0.367 0.000 2.571 24 Y HA 0.180 4.731 4.550 0.001 0.000 0.275 24 Y C 1.924 177.798 175.900 -0.042 0.000 1.179 24 Y CA -0.160 57.866 58.100 -0.124 0.000 1.242 24 Y CB 0.451 38.940 38.460 0.049 0.000 1.126 24 Y HN 0.504 nan 8.280 nan 0.000 0.524 25 S N 0.233 115.881 115.700 -0.087 0.000 2.383 25 S HA -0.246 4.225 4.470 0.001 0.000 0.229 25 S C 2.095 176.702 174.600 0.013 0.000 1.030 25 S CA 1.491 59.673 58.200 -0.029 0.000 1.002 25 S CB -0.085 63.013 63.200 -0.171 0.000 0.829 25 S HN 0.501 nan 8.310 nan 0.000 0.467 26 K N 1.112 121.478 120.400 -0.056 0.000 2.063 26 K HA -0.129 4.192 4.320 0.001 0.000 0.208 26 K C 1.980 178.530 176.600 -0.084 0.000 1.048 26 K CA 1.675 57.924 56.287 -0.063 0.000 0.928 26 K CB -0.425 32.023 32.500 -0.087 0.000 0.713 26 K HN 0.226 nan 8.250 nan 0.000 0.442 27 T N 0.402 114.880 114.554 -0.126 0.000 2.699 27 T HA -0.158 4.193 4.350 0.001 0.000 0.268 27 T C 1.323 175.741 174.700 -0.469 0.000 1.036 27 T CA 1.811 63.708 62.100 -0.339 0.000 1.147 27 T CB -0.272 68.287 68.868 -0.516 0.000 0.862 27 T HN 0.221 nan 8.240 nan 0.000 0.446 28 F N 0.730 120.665 119.950 -0.026 0.000 2.530 28 F HA 0.128 4.655 4.527 0.001 0.000 0.292 28 F C 2.703 178.485 175.800 -0.030 0.000 1.109 28 F CA 0.359 58.343 58.000 -0.027 0.000 1.450 28 F CB -0.925 38.064 39.000 -0.018 0.000 1.114 28 F HN 0.026 nan 8.300 nan 0.000 0.560 29 T N -0.560 114.043 114.554 0.082 0.000 2.684 29 T HA -0.186 4.165 4.350 0.001 0.000 0.267 29 T C 2.068 176.768 174.700 -0.000 0.000 1.036 29 T CA 2.203 64.322 62.100 0.032 0.000 1.148 29 T CB -0.553 68.317 68.868 0.004 0.000 0.863 29 T HN 0.218 nan 8.240 nan 0.000 0.436 30 T N 2.254 116.785 114.554 -0.038 0.000 2.684 30 T HA -0.166 4.185 4.350 0.001 0.000 0.267 30 T C 2.167 176.834 174.700 -0.055 0.000 1.036 30 T CA 1.417 63.485 62.100 -0.055 0.000 1.148 30 T CB -0.369 68.449 68.868 -0.084 0.000 0.863 30 T HN 0.491 nan 8.240 nan 0.000 0.436 31 Q N 0.266 120.025 119.800 -0.067 0.000 2.124 31 Q HA 0.021 4.362 4.340 0.001 0.000 0.202 31 Q C 2.393 178.373 176.000 -0.034 0.000 0.977 31 Q CA 1.100 56.868 55.803 -0.058 0.000 0.850 31 Q CB -0.366 28.338 28.738 -0.057 0.000 0.901 31 Q HN 0.463 nan 8.270 nan 0.000 0.429 32 L N -0.407 120.817 121.223 0.001 0.000 2.056 32 L HA -0.167 4.174 4.340 0.001 0.000 0.207 32 L C 2.264 179.122 176.870 -0.021 0.000 1.078 32 L CA 0.709 55.548 54.840 -0.002 0.000 0.749 32 L CB -0.351 41.734 42.059 0.042 0.000 0.901 32 L HN 0.098 nan 8.230 nan 0.000 0.433 33 V N -1.087 118.818 119.914 -0.014 0.000 2.427 33 V HA -0.186 3.934 4.120 0.001 0.000 0.248 33 V C 1.051 177.129 176.094 -0.026 0.000 1.051 33 V CA 1.039 63.330 62.300 -0.015 0.000 1.048 33 V CB -0.536 31.281 31.823 -0.010 0.000 0.666 33 V HN 0.363 nan 8.190 nan 0.000 0.456 37 A N 0.657 123.462 122.820 -0.026 0.000 2.332 37 A HA 0.714 5.035 4.320 0.001 0.000 0.258 37 A C 0.281 177.868 177.584 0.006 0.000 1.087 37 A CA 0.076 52.103 52.037 -0.015 0.000 0.802 37 A CB 0.513 19.497 19.000 -0.027 0.000 1.042 37 A HN 0.231 nan 8.150 nan 0.000 0.489 38 K N 0.094 120.506 120.400 0.020 0.000 2.110 38 K HA 0.584 4.905 4.320 0.001 0.000 0.263 38 K C -1.253 175.373 176.600 0.043 0.000 0.975 38 K CA -0.522 55.785 56.287 0.032 0.000 0.895 38 K CB 1.843 34.368 32.500 0.041 0.000 1.060 38 K HN 0.359 nan 8.250 nan 0.000 0.448 39 V N 1.296 121.239 119.914 0.048 0.000 2.540 39 V HA 0.236 4.356 4.120 0.001 0.000 0.302 39 V C -0.404 175.739 176.094 0.083 0.000 1.035 39 V CA -0.739 61.598 62.300 0.063 0.000 0.873 39 V CB 1.741 33.592 31.823 0.046 0.000 0.992 39 V HN 0.779 nan 8.190 nan 0.000 0.428 40 S N 3.241 119.015 115.700 0.123 0.000 2.525 40 S HA 0.389 4.860 4.470 0.001 0.000 0.290 40 S C 0.946 175.674 174.600 0.213 0.000 1.152 40 S CA -0.739 57.551 58.200 0.152 0.000 1.072 40 S CB 1.085 64.384 63.200 0.165 0.000 1.027 40 S HN 0.670 nan 8.310 nan 0.000 0.500 41 K N 1.844 122.350 120.400 0.176 0.000 2.288 41 K HA 0.039 4.360 4.320 0.001 0.000 0.201 41 K C 1.028 177.816 176.600 0.314 0.000 1.048 41 K CA 0.654 57.062 56.287 0.202 0.000 0.956 41 K CB -0.476 32.101 32.500 0.129 0.000 0.746 41 K HN 0.818 nan 8.250 nan 0.000 0.461 42 T N -2.420 112.281 114.554 0.246 0.000 2.908 42 T HA 0.350 4.701 4.350 0.001 0.000 0.290 42 T C -0.430 174.267 174.700 -0.005 0.000 1.034 42 T CA -0.832 61.354 62.100 0.143 0.000 1.010 42 T CB 1.327 70.242 68.868 0.079 0.000 1.068 42 T HN -0.070 nan 8.240 nan 0.000 0.481 43 F N 4.779 124.380 119.950 -0.582 0.000 2.619 43 F HA 0.332 4.859 4.527 0.001 0.000 0.350 43 F C 0.243 175.899 175.800 -0.240 0.000 1.259 43 F CA -1.989 55.648 58.000 -0.605 0.000 1.204 43 F CB -1.518 36.971 39.000 -0.851 0.000 1.556 43 F HN 0.781 nan 8.300 nan 0.000 0.650 44 N N 2.377 121.193 118.700 0.193 0.000 2.538 44 N HA 0.229 4.970 4.740 0.001 0.000 0.292 44 N C 0.576 176.148 175.510 0.104 0.000 1.262 44 N CA -0.582 52.515 53.050 0.079 0.000 0.976 44 N CB 0.476 38.998 38.487 0.058 0.000 1.161 44 N HN 0.219 nan 8.380 nan 0.000 0.598 45 K N -1.124 119.298 120.400 0.037 0.000 2.362 45 K HA -0.005 4.316 4.320 0.001 0.000 0.200 45 K C 1.018 177.659 176.600 0.069 0.000 1.046 45 K CA 0.825 57.132 56.287 0.034 0.000 0.952 45 K CB 0.011 32.512 32.500 0.002 0.000 0.753 45 K HN 0.475 nan 8.250 nan 0.000 0.466 46 Q N 0.295 120.144 119.800 0.082 0.000 2.432 46 Q HA 0.036 4.377 4.340 0.001 0.000 0.205 46 Q C 0.403 176.467 176.000 0.106 0.000 0.945 46 Q CA 0.319 56.170 55.803 0.082 0.000 0.924 46 Q CB 0.124 28.905 28.738 0.070 0.000 1.016 46 Q HN 0.059 nan 8.270 nan 0.000 0.503 47 V N 2.648 122.649 119.914 0.144 0.000 2.585 47 V HA -0.042 4.079 4.120 0.001 0.000 0.296 47 V C 1.621 177.788 176.094 0.122 0.000 1.035 47 V CA 1.210 63.594 62.300 0.139 0.000 1.084 47 V CB 1.054 32.960 31.823 0.138 0.000 0.953 47 V HN 0.409 nan 8.190 nan 0.000 0.483 48 T N 0.759 115.392 114.554 0.131 0.000 2.990 48 T HA 0.203 4.554 4.350 0.001 0.000 0.249 48 T C 0.365 175.032 174.700 -0.055 0.000 1.039 48 T CA 0.192 62.355 62.100 0.105 0.000 1.036 48 T CB 0.079 69.096 68.868 0.249 0.000 0.994 48 T HN 0.664 nan 8.240 nan 0.000 0.489 49 H N -0.349 118.676 119.070 -0.075 0.000 2.771 49 H HA 0.712 5.269 4.556 0.001 0.000 0.361 49 H C -1.481 173.750 175.328 -0.161 0.000 1.108 49 H CA -0.693 55.265 56.048 -0.150 0.000 1.201 49 H CB 2.243 31.909 29.762 -0.159 0.000 1.681 49 H HN 0.023 nan 8.280 nan 0.000 0.534 50 V N 4.099 123.954 119.914 -0.099 0.000 2.409 50 V HA 0.272 4.393 4.120 0.001 0.000 0.291 50 V C -0.358 175.746 176.094 0.017 0.000 1.020 50 V CA -0.638 61.624 62.300 -0.064 0.000 0.848 50 V CB 1.116 32.866 31.823 -0.122 0.000 0.990 50 V HN 0.540 nan 8.190 nan 0.000 0.430 51 I N 6.060 126.656 120.570 0.044 0.000 2.312 51 I HA 0.368 4.538 4.170 0.001 0.000 0.291 51 I C -0.484 175.695 176.117 0.104 0.000 1.031 51 I CA 0.186 61.521 61.300 0.059 0.000 1.293 51 I CB 0.540 38.558 38.000 0.031 0.000 1.403 51 I HN 0.506 nan 8.210 nan 0.000 0.484 52 F N 7.532 127.484 119.950 0.004 0.000 2.518 52 F HA 0.606 5.133 4.527 0.001 0.000 0.323 52 F C -0.420 175.426 175.800 0.077 0.000 1.129 52 F CA -0.633 57.420 58.000 0.089 0.000 0.920 52 F CB 1.031 40.156 39.000 0.209 0.000 1.160 52 F HN 0.342 nan 8.300 nan 0.000 0.440 53 K N 5.730 125.896 120.400 -0.389 0.000 2.615 53 K HA 0.227 4.548 4.320 0.001 0.000 0.249 53 K C -1.047 175.309 176.600 -0.408 0.000 0.977 53 K CA -0.436 55.690 56.287 -0.269 0.000 0.833 53 K CB 0.970 33.378 32.500 -0.155 0.000 1.208 53 K HN 0.750 nan 8.250 nan 0.000 0.443 54 D N 2.041 122.213 120.400 -0.381 0.000 2.751 54 D HA -0.169 4.472 4.640 0.001 0.000 0.233 54 D C 0.256 176.314 176.300 -0.404 0.000 1.149 54 D CA 1.534 55.376 54.000 -0.263 0.000 0.682 54 D CB -0.818 39.927 40.800 -0.092 0.000 1.068 54 D HN 0.808 nan 8.370 nan 0.000 0.429 55 G N -1.310 106.968 108.800 -0.870 0.000 2.509 55 G HA2 0.425 4.385 3.960 0.001 0.000 0.269 55 G HA3 0.425 4.385 3.960 0.001 0.000 0.269 55 G C -0.355 174.483 174.900 -0.105 0.000 1.416 55 G CA -0.610 44.180 45.100 -0.515 0.000 1.052 55 G HN 0.110 nan 8.290 nan 0.000 0.542 56 Y N -0.518 119.953 120.300 0.286 0.000 2.299 56 Y HA 0.236 4.787 4.550 0.002 0.000 0.326 56 Y C 1.715 177.855 175.900 0.400 0.000 1.164 56 Y CA -0.069 58.188 58.100 0.262 0.000 1.234 56 Y CB 1.852 40.445 38.460 0.222 0.000 1.219 56 Y HN 0.551 nan 8.280 nan 0.000 0.497 57 Q N 1.447 121.490 119.800 0.405 0.000 2.135 57 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 57 Q C 2.032 178.227 176.000 0.325 0.000 0.981 57 Q CA 2.207 58.195 55.803 0.308 0.000 0.856 57 Q CB -0.160 28.679 28.738 0.169 0.000 0.902 57 Q HN 0.822 nan 8.270 nan 0.000 0.425 58 S N -1.883 113.996 115.700 0.299 0.000 2.399 58 S HA -0.146 4.324 4.470 0.001 0.000 0.231 58 S C 1.980 176.734 174.600 0.257 0.000 1.022 58 S CA 1.453 59.780 58.200 0.211 0.000 0.983 58 S CB -0.788 62.488 63.200 0.125 0.000 0.803 58 S HN 0.391 nan 8.310 nan 0.000 0.480 59 T N 1.120 115.925 114.554 0.418 0.000 2.777 59 T HA -0.058 4.292 4.350 0.001 0.000 0.266 59 T C 1.322 176.271 174.700 0.415 0.000 1.040 59 T CA 1.095 63.513 62.100 0.529 0.000 1.141 59 T CB -0.469 68.844 68.868 0.742 0.000 0.868 59 T HN 0.619 nan 8.240 nan 0.000 0.444 60 W N 2.509 123.872 121.300 0.105 0.000 2.333 60 W HA -0.172 4.489 4.660 0.002 0.000 0.316 60 W C 1.425 177.918 176.519 -0.043 0.000 1.215 60 W CA 1.602 58.845 57.345 -0.171 0.000 1.278 60 W CB -0.384 28.887 29.460 -0.316 0.000 1.154 60 W HN 0.265 nan 8.180 nan 0.000 0.486 61 D N 0.069 120.609 120.400 0.233 0.000 2.144 61 D HA -0.201 4.439 4.640 0.001 0.000 0.199 61 D C 1.994 178.293 176.300 -0.000 0.000 0.984 61 D CA 1.754 55.822 54.000 0.114 0.000 0.834 61 D CB -0.493 40.387 40.800 0.134 0.000 0.955 61 D HN 0.249 nan 8.370 nan 0.000 0.465 62 K N 0.728 121.135 120.400 0.012 0.000 2.057 62 K HA -0.050 4.270 4.320 0.001 0.000 0.206 62 K C 2.033 178.608 176.600 -0.041 0.000 1.050 62 K CA 1.152 57.379 56.287 -0.100 0.000 0.935 62 K CB -0.019 32.307 32.500 -0.289 0.000 0.715 62 K HN 0.009 nan 8.250 nan 0.000 0.439 63 A N 1.280 124.178 122.820 0.131 0.000 1.908 63 A HA -0.201 4.120 4.320 0.001 0.000 0.218 63 A C 2.100 179.602 177.584 -0.138 0.000 1.181 63 A CA 1.423 53.517 52.037 0.094 0.000 0.627 63 A CB -0.516 18.441 19.000 -0.071 0.000 0.818 63 A HN 0.406 nan 8.150 nan 0.000 0.445 64 Q N -0.425 119.221 119.800 -0.258 0.000 2.084 64 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 64 Q C 2.153 178.074 176.000 -0.132 0.000 0.978 64 Q CA 1.745 57.401 55.803 -0.246 0.000 0.844 64 Q CB -0.369 28.218 28.738 -0.250 0.000 0.898 64 Q HN 0.803 nan 8.270 nan 0.000 0.426 65 K N 0.977 121.319 120.400 -0.097 0.000 2.057 65 K HA -0.130 4.191 4.320 0.001 0.000 0.207 65 K C 1.814 178.370 176.600 -0.073 0.000 1.049 65 K CA 1.132 57.374 56.287 -0.075 0.000 0.931 65 K CB 0.084 32.541 32.500 -0.072 0.000 0.714 65 K HN 0.043 nan 8.250 nan 0.000 0.440 66 R N -0.895 119.561 120.500 -0.073 0.000 2.297 66 R HA 0.061 4.402 4.340 0.001 0.000 0.197 66 R C 0.799 177.069 176.300 -0.050 0.000 0.943 66 R CA 0.532 56.600 56.100 -0.055 0.000 1.038 66 R CB 0.356 30.631 30.300 -0.040 0.000 0.957 66 R HN 0.473 nan 8.270 nan 0.000 0.484 67 G N 1.409 110.164 108.800 -0.075 0.000 2.221 67 G HA2 -0.253 3.708 3.960 0.001 0.000 0.265 67 G HA3 -0.253 3.708 3.960 0.001 0.000 0.265 67 G C 0.117 174.953 174.900 -0.108 0.000 1.041 67 G CA 0.083 45.126 45.100 -0.095 0.000 0.807 67 G HN 0.149 nan 8.290 nan 0.000 0.502 68 V N 0.407 120.268 119.914 -0.090 0.000 2.583 68 V HA 0.240 4.361 4.120 0.001 0.000 0.287 68 V C 1.107 177.059 176.094 -0.236 0.000 1.051 68 V CA -0.220 62.012 62.300 -0.112 0.000 1.010 68 V CB 1.341 33.185 31.823 0.035 0.000 0.988 68 V HN 0.378 nan 8.190 nan 0.000 0.478 69 K N 5.242 125.424 120.400 -0.364 0.000 2.379 69 K HA 0.322 4.643 4.320 0.001 0.000 0.284 69 K C -0.737 175.632 176.600 -0.384 0.000 1.044 69 K CA 0.009 56.034 56.287 -0.436 0.000 0.974 69 K CB 0.393 32.489 32.500 -0.674 0.000 0.962 69 K HN 0.469 nan 8.250 nan 0.000 0.474 70 L N 4.753 125.762 121.223 -0.356 0.000 2.264 70 L HA 0.253 4.593 4.340 0.001 0.000 0.287 70 L C -0.392 176.352 176.870 -0.208 0.000 1.039 70 L CA -0.843 53.807 54.840 -0.317 0.000 0.829 70 L CB 1.023 42.747 42.059 -0.558 0.000 1.211 70 L HN 0.382 nan 8.230 nan 0.000 0.427 71 V N 0.295 120.115 119.914 -0.157 0.000 2.864 71 V HA 0.734 4.855 4.120 0.001 0.000 0.314 71 V C 0.240 176.386 176.094 0.086 0.000 1.073 71 V CA -0.757 61.469 62.300 -0.122 0.000 0.956 71 V CB 1.650 33.170 31.823 -0.506 0.000 1.023 71 V HN 0.689 nan 8.190 nan 0.000 0.435 72 S N 1.586 117.394 115.700 0.181 0.000 2.645 72 S HA 0.383 4.854 4.470 0.001 0.000 0.266 72 S C 1.292 175.957 174.600 0.109 0.000 1.258 72 S CA -0.038 58.261 58.200 0.164 0.000 0.990 72 S CB 1.339 64.653 63.200 0.190 0.000 0.967 72 S HN 1.985 nan 8.310 nan 0.000 0.556 73 V N -0.804 119.065 119.914 -0.076 0.000 2.594 73 V HA -0.080 4.041 4.120 0.001 0.000 0.253 73 V C 2.060 178.132 176.094 -0.036 0.000 1.069 73 V CA 1.521 63.681 62.300 -0.233 0.000 1.082 73 V CB -1.330 30.122 31.823 -0.620 0.000 0.680 73 V HN 0.745 nan 8.190 nan 0.000 0.469 74 L N 0.065 121.289 121.223 0.003 0.000 2.083 74 L HA -0.039 4.302 4.340 0.001 0.000 0.209 74 L C 2.183 178.955 176.870 -0.162 0.000 1.083 74 L CA 2.241 57.035 54.840 -0.077 0.000 0.752 74 L CB -1.023 41.010 42.059 -0.043 0.000 0.899 74 L HN 0.618 nan 8.230 nan 0.000 0.433 75 W N -0.509 120.716 121.300 -0.126 0.000 2.321 75 W HA -0.248 4.413 4.660 0.001 0.000 0.306 75 W C 2.267 178.735 176.519 -0.084 0.000 1.217 75 W CA 2.651 59.959 57.345 -0.062 0.000 1.257 75 W CB -0.471 29.066 29.460 0.128 0.000 1.145 75 W HN 0.001 nan 8.180 nan 0.000 0.509 76 V N 0.821 120.745 119.914 0.016 0.000 2.287 76 V HA -0.363 3.758 4.120 0.001 0.000 0.248 76 V C 2.332 178.288 176.094 -0.231 0.000 1.053 76 V CA 2.472 64.676 62.300 -0.160 0.000 1.027 76 V CB -1.234 30.658 31.823 0.116 0.000 0.646 76 V HN 0.365 nan 8.190 nan 0.000 0.447 77 E N 0.111 120.224 120.200 -0.145 0.000 2.085 77 E HA -0.266 4.084 4.350 0.001 0.000 0.194 77 E C 2.225 178.676 176.600 -0.248 0.000 0.994 77 E CA 1.273 57.579 56.400 -0.156 0.000 0.801 77 E CB -0.015 29.614 29.700 -0.117 0.000 0.743 77 E HN 0.414 nan 8.360 nan 0.000 0.453 78 K N 0.290 120.467 120.400 -0.372 0.000 2.148 78 K HA -0.077 4.244 4.320 0.001 0.000 0.204 78 K C 2.249 178.663 176.600 -0.310 0.000 1.050 78 K CA 0.871 56.930 56.287 -0.380 0.000 0.942 78 K CB -0.607 31.508 32.500 -0.641 0.000 0.724 78 K HN 0.306 nan 8.250 nan 0.000 0.446 79 C N 0.599 119.627 119.300 -0.454 0.000 2.429 79 C HA -0.052 4.409 4.460 0.001 0.000 0.277 79 C C 2.860 177.690 174.990 -0.267 0.000 1.262 79 C CA 0.544 59.309 59.018 -0.422 0.000 1.733 79 C CB -0.674 26.634 27.740 -0.720 0.000 2.010 79 C HN 0.506 nan 8.230 nan 0.000 0.483 80 R N 0.529 120.881 120.500 -0.246 0.000 2.075 80 R HA -0.135 4.206 4.340 0.001 0.000 0.232 80 R C 2.042 178.268 176.300 -0.123 0.000 1.126 80 R CA 1.966 57.968 56.100 -0.162 0.000 0.963 80 R CB -0.505 29.713 30.300 -0.137 0.000 0.858 80 R HN 0.470 nan 8.270 nan 0.000 0.435 81 T N 0.330 114.808 114.554 -0.127 0.000 2.788 81 T HA -0.081 4.270 4.350 0.001 0.000 0.268 81 T C 1.661 176.319 174.700 -0.070 0.000 1.044 81 T CA 1.367 63.412 62.100 -0.091 0.000 1.139 81 T CB -0.158 68.654 68.868 -0.093 0.000 0.867 81 T HN 0.449 nan 8.240 nan 0.000 0.454 82 A N 0.446 123.219 122.820 -0.078 0.000 2.119 82 A HA 0.455 4.776 4.320 0.001 0.000 0.216 82 A C 1.923 179.482 177.584 -0.041 0.000 1.152 82 A CA 0.940 52.950 52.037 -0.045 0.000 0.708 82 A CB -0.876 18.106 19.000 -0.029 0.000 0.805 82 A HN 0.736 nan 8.150 nan 0.000 0.460 83 G N -1.666 107.097 108.800 -0.063 0.000 2.305 83 G HA2 0.180 4.141 3.960 0.001 0.000 0.287 83 G HA3 0.180 4.141 3.960 0.001 0.000 0.287 83 G C 0.182 175.060 174.900 -0.036 0.000 1.036 83 G CA 0.721 45.789 45.100 -0.052 0.000 0.887 83 G HN 1.850 nan 8.290 nan 0.000 0.505 84 A N -1.359 121.436 122.820 -0.042 0.000 2.612 84 A HA 0.718 5.039 4.320 0.001 0.000 0.293 84 A C -0.449 177.150 177.584 0.025 0.000 1.075 84 A CA -0.048 51.994 52.037 0.008 0.000 0.680 84 A CB 0.739 19.757 19.000 0.029 0.000 1.279 84 A HN 1.106 nan 8.150 nan 0.000 0.411 85 H N 2.277 121.332 119.070 -0.024 0.000 3.157 85 H HA 0.331 4.887 4.556 0.001 0.000 0.260 85 H C -0.187 175.194 175.328 0.089 0.000 1.232 85 H CA -0.615 55.441 56.048 0.014 0.000 1.488 85 H CB -0.082 29.728 29.762 0.080 0.000 1.548 85 H HN 0.419 nan 8.280 nan 0.000 0.487 86 I N 3.537 124.279 120.570 0.288 0.000 2.696 86 I HA -0.079 4.091 4.170 0.001 0.000 0.284 86 I C 0.980 177.447 176.117 0.584 0.000 1.129 86 I CA -0.133 61.360 61.300 0.322 0.000 1.410 86 I CB 0.566 38.691 38.000 0.208 0.000 1.399 86 I HN 0.723 nan 8.210 nan 0.000 0.579 87 D N 4.288 124.919 120.400 0.385 0.000 2.487 87 D HA -0.055 4.586 4.640 0.001 0.000 0.243 87 D C 0.859 177.405 176.300 0.410 0.000 1.154 87 D CA 0.180 54.369 54.000 0.315 0.000 0.876 87 D CB 0.965 41.856 40.800 0.151 0.000 1.161 87 D HN 0.388 nan 8.370 nan 0.000 0.478 88 E N 0.973 121.356 120.200 0.306 0.000 2.265 88 E HA -0.159 4.192 4.350 0.001 0.000 0.196 88 E C 1.962 178.571 176.600 0.015 0.000 0.996 88 E CA 0.870 57.292 56.400 0.037 0.000 0.832 88 E CB -0.021 29.553 29.700 -0.211 0.000 0.756 88 E HN 0.509 nan 8.360 nan 0.000 0.491 89 S N 0.089 115.802 115.700 0.022 0.000 2.442 89 S HA -0.100 4.370 4.470 0.001 0.000 0.236 89 S C 1.842 176.403 174.600 -0.065 0.000 1.007 89 S CA 0.629 58.814 58.200 -0.026 0.000 0.965 89 S CB -0.274 62.910 63.200 -0.026 0.000 0.773 89 S HN 0.214 nan 8.310 nan 0.000 0.504 90 L N -1.101 120.077 121.223 -0.074 0.000 2.240 90 L HA 0.251 4.592 4.340 0.001 0.000 0.211 90 L C 0.107 176.504 176.870 -0.789 0.000 1.106 90 L CA 0.723 55.314 54.840 -0.414 0.000 0.793 90 L CB -0.088 41.719 42.059 -0.419 0.000 0.927 90 L HN 0.284 nan 8.230 nan 0.000 0.446 91 F N -0.193 119.864 119.950 0.178 0.000 2.646 91 F HA 0.339 4.867 4.527 0.001 0.000 0.336 91 F C -2.334 173.538 175.800 0.121 0.000 1.437 91 F CA -2.614 55.496 58.000 0.182 0.000 1.142 91 F CB 0.116 39.292 39.000 0.293 0.000 1.530 91 F HN -0.193 nan 8.300 nan 0.000 0.591 92 P HA 0.242 nan 4.420 nan 0.000 0.274 92 P C -0.016 177.384 177.300 0.167 0.000 1.231 92 P CA -0.099 63.057 63.100 0.093 0.000 0.790 92 P CB 1.084 32.821 31.700 0.061 0.000 0.951 93 A N 1.984 124.907 122.820 0.172 0.000 2.406 93 A HA 0.521 4.841 4.320 0.001 0.000 0.243 93 A C 0.290 178.116 177.584 0.403 0.000 1.082 93 A CA 0.074 52.298 52.037 0.311 0.000 0.786 93 A CB -0.376 18.864 19.000 0.400 0.000 1.029 93 A HN 0.637 nan 8.150 nan 0.000 0.495 94 A N 1.082 124.114 122.820 0.353 0.000 2.355 94 A HA 0.673 4.994 4.320 0.001 0.000 0.324 94 A C -0.103 177.463 177.584 -0.030 0.000 1.117 94 A CA -0.686 51.453 52.037 0.171 0.000 0.785 94 A CB 0.912 19.969 19.000 0.095 0.000 1.254 94 A HN 0.922 nan 8.150 nan 0.000 0.453 95 N N 0.000 118.381 118.700 -0.532 0.000 1.763 95 N HA 0.000 4.741 4.740 0.001 0.000 0.220 95 N CA 0.000 52.595 53.050 -0.758 0.000 0.885 95 N CB 0.000 37.286 38.487 -2.001 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667