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 1i8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAS LSVATGEKVT IRcMTSTDID DDMNWYQQKP GEPPKFLISE DATA SEQUENCE GNTLRPGVPS RFSSSGTGTD FVFTIENTLS EDVGDYYcLQ SFNVPLTFGC DATA SEQUENCE GTKLEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.876 122.467 120.570 0.035 0.000 2.410 2 I HA 0.257 4.432 4.170 0.008 0.000 0.286 2 I C 0.022 176.157 176.117 0.031 0.000 1.009 2 I CA -0.700 60.626 61.300 0.043 0.000 1.111 2 I CB 1.742 39.779 38.000 0.062 0.000 1.262 2 I HN 0.297 nan 8.210 nan 0.000 0.443 3 E N 6.855 127.076 120.200 0.034 0.000 2.301 3 E HA 0.434 4.789 4.350 0.008 0.000 0.275 3 E C -1.626 174.996 176.600 0.038 0.000 1.030 3 E CA -0.608 55.813 56.400 0.035 0.000 0.852 3 E CB 1.294 31.016 29.700 0.037 0.000 1.060 3 E HN 0.375 nan 8.360 nan 0.000 0.401 4 L N 3.366 124.611 121.223 0.037 0.000 2.356 4 L HA 0.327 4.672 4.340 0.008 0.000 0.277 4 L C -0.580 176.324 176.870 0.057 0.000 0.996 4 L CA -0.276 54.586 54.840 0.037 0.000 0.822 4 L CB 2.192 44.254 42.059 0.005 0.000 1.256 4 L HN 0.479 nan 8.230 nan 0.000 0.413 5 T N 2.656 117.253 114.554 0.070 0.000 2.833 5 T HA 0.368 4.723 4.350 0.008 0.000 0.297 5 T C -0.388 174.371 174.700 0.099 0.000 1.015 5 T CA -0.469 61.678 62.100 0.078 0.000 0.963 5 T CB 1.169 70.080 68.868 0.070 0.000 0.955 5 T HN 0.484 nan 8.240 nan 0.000 0.449 6 Q N 2.069 121.930 119.800 0.102 0.000 2.259 6 Q HA 0.606 4.951 4.340 0.008 0.000 0.246 6 Q C -0.580 175.492 176.000 0.121 0.000 0.920 6 Q CA -0.308 55.573 55.803 0.131 0.000 0.895 6 Q CB 0.848 29.658 28.738 0.120 0.000 1.220 6 Q HN 0.645 nan 8.270 nan 0.000 0.439 7 S N 3.355 119.140 115.700 0.142 0.000 2.535 7 S HA 0.597 5.072 4.470 0.008 0.000 0.272 7 S C -2.821 171.849 174.600 0.118 0.000 1.149 7 S CA -1.266 57.000 58.200 0.110 0.000 0.888 7 S CB 1.649 64.907 63.200 0.096 0.000 1.110 7 S HN 0.563 nan 8.310 nan 0.000 0.463 8 P HA 0.362 nan 4.420 nan 0.000 0.279 8 P C 0.519 177.858 177.300 0.065 0.000 1.276 8 P CA -0.292 62.849 63.100 0.068 0.000 0.801 8 P CB 0.749 32.482 31.700 0.054 0.000 1.127 9 A N 0.670 123.521 122.820 0.051 0.000 1.902 9 A HA 0.015 4.340 4.320 0.008 0.000 0.217 9 A C 0.907 178.514 177.584 0.038 0.000 1.181 9 A CA 1.557 53.620 52.037 0.042 0.000 0.623 9 A CB -0.757 18.265 19.000 0.036 0.000 0.818 9 A HN 0.607 nan 8.150 nan 0.000 0.443 10 S N -2.335 113.390 115.700 0.041 0.000 2.552 10 S HA 0.580 5.054 4.470 0.008 0.000 0.272 10 S C -1.136 173.491 174.600 0.044 0.000 1.150 10 S CA -0.339 57.886 58.200 0.042 0.000 0.849 10 S CB 1.600 64.820 63.200 0.034 0.000 1.113 10 S HN 0.985 nan 8.310 nan 0.000 0.458 11 L N -1.064 120.189 121.223 0.050 0.000 2.469 11 L HA 0.999 5.344 4.340 0.008 0.000 0.256 11 L C -1.007 175.890 176.870 0.045 0.000 1.006 11 L CA -0.638 54.228 54.840 0.043 0.000 0.832 11 L CB 2.163 44.247 42.059 0.041 0.000 1.421 11 L HN 0.479 nan 8.230 nan 0.000 0.410 12 S N 0.761 116.483 115.700 0.036 0.000 2.594 12 S HA 0.847 5.322 4.470 0.008 0.000 0.296 12 S C -0.797 173.819 174.600 0.027 0.000 1.124 12 S CA -0.550 57.670 58.200 0.034 0.000 1.011 12 S CB 2.058 65.275 63.200 0.028 0.000 1.016 12 S HN 0.552 nan 8.310 nan 0.000 0.485 13 V N 1.553 121.484 119.914 0.029 0.000 3.141 13 V HA 0.918 5.043 4.120 0.008 0.000 0.312 13 V C -0.470 175.634 176.094 0.018 0.000 1.157 13 V CA -0.762 61.549 62.300 0.020 0.000 1.041 13 V CB 2.271 34.106 31.823 0.020 0.000 1.071 13 V HN 0.977 nan 8.190 nan 0.000 0.441 14 A N 0.721 123.547 122.820 0.009 0.000 2.306 14 A HA 0.726 5.051 4.320 0.008 0.000 0.330 14 A C 0.144 177.730 177.584 0.004 0.000 1.146 14 A CA -0.095 51.947 52.037 0.008 0.000 0.827 14 A CB 0.973 19.974 19.000 0.003 0.000 1.178 14 A HN 1.101 nan 8.150 nan 0.000 0.490 15 T N -0.514 114.043 114.554 0.006 0.000 2.853 15 T HA 0.464 4.819 4.350 0.008 0.000 0.298 15 T C 1.110 175.802 174.700 -0.012 0.000 0.978 15 T CA 0.540 62.640 62.100 0.001 0.000 1.152 15 T CB 0.701 69.572 68.868 0.005 0.000 0.914 15 T HN 2.368 nan 8.240 nan 0.000 0.539 16 G N 2.340 111.127 108.800 -0.023 0.000 2.253 16 G HA2 -0.175 3.790 3.960 0.008 0.000 0.209 16 G HA3 -0.175 3.790 3.960 0.008 0.000 0.209 16 G C -0.094 174.783 174.900 -0.038 0.000 0.997 16 G CA -0.258 44.821 45.100 -0.034 0.000 0.640 16 G HN 0.811 nan 8.290 nan 0.000 0.496 17 E N 0.749 120.931 120.200 -0.030 0.000 2.392 17 E HA 0.391 4.746 4.350 0.008 0.000 0.259 17 E C 0.077 176.649 176.600 -0.048 0.000 1.108 17 E CA -0.159 56.222 56.400 -0.032 0.000 0.916 17 E CB 0.818 30.507 29.700 -0.020 0.000 0.989 17 E HN 0.190 nan 8.360 nan 0.000 0.432 18 K N 1.499 121.867 120.400 -0.054 0.000 2.143 18 K HA 0.312 4.637 4.320 0.008 0.000 0.272 18 K C -0.735 175.825 176.600 -0.066 0.000 1.001 18 K CA -0.455 55.788 56.287 -0.075 0.000 0.915 18 K CB 1.204 33.658 32.500 -0.077 0.000 1.047 18 K HN 0.343 nan 8.250 nan 0.000 0.458 19 V N -0.158 119.704 119.914 -0.086 0.000 3.001 19 V HA 0.694 4.819 4.120 0.008 0.000 0.314 19 V C -0.876 175.161 176.094 -0.097 0.000 1.099 19 V CA -0.478 61.782 62.300 -0.066 0.000 0.989 19 V CB 2.033 33.831 31.823 -0.043 0.000 1.040 19 V HN 0.738 nan 8.190 nan 0.000 0.434 20 T N 4.747 119.268 114.554 -0.054 0.000 2.928 20 T HA 0.700 5.055 4.350 0.008 0.000 0.296 20 T C -0.683 174.026 174.700 0.015 0.000 1.000 20 T CA -0.081 61.989 62.100 -0.050 0.000 0.989 20 T CB 1.162 70.007 68.868 -0.039 0.000 1.005 20 T HN 0.724 nan 8.240 nan 0.000 0.442 21 I N 3.025 123.627 120.570 0.052 0.000 2.466 21 I HA 0.475 4.650 4.170 0.008 0.000 0.289 21 I C 0.080 176.321 176.117 0.206 0.000 1.026 21 I CA -0.868 60.519 61.300 0.145 0.000 1.078 21 I CB 1.910 40.034 38.000 0.207 0.000 1.249 21 I HN 0.317 nan 8.210 nan 0.000 0.429 22 R N 3.903 124.545 120.500 0.237 0.000 2.598 22 R HA 0.710 5.055 4.340 0.008 0.000 0.279 22 R C -1.173 175.355 176.300 0.380 0.000 0.984 22 R CA -0.651 55.628 56.100 0.299 0.000 0.999 22 R CB 2.195 32.605 30.300 0.185 0.000 1.114 22 R HN 0.569 nan 8.270 nan 0.000 0.493 23 c N 3.705 122.564 118.600 0.431 0.000 2.505 23 c HA 0.515 5.090 4.570 0.008 0.000 0.342 23 c C -0.858 173.411 174.090 0.299 0.000 1.121 23 c CA -0.530 55.984 56.329 0.309 0.000 1.306 23 c CB 0.479 43.129 42.510 0.233 0.000 1.897 23 c HN 0.783 nan 8.230 nan 0.000 0.446 24 M N 4.837 124.559 119.600 0.204 0.000 2.436 24 M HA 0.486 4.971 4.480 0.008 0.000 0.331 24 M C 0.243 176.637 176.300 0.155 0.000 1.135 24 M CA -0.063 55.351 55.300 0.189 0.000 0.987 24 M CB 2.404 35.078 32.600 0.123 0.000 1.687 24 M HN 0.787 nan 8.290 nan 0.000 0.445 25 T N -2.040 112.616 114.554 0.169 0.000 2.918 25 T HA 0.371 4.726 4.350 0.008 0.000 0.286 25 T C 0.929 175.678 174.700 0.081 0.000 1.026 25 T CA -0.672 61.495 62.100 0.113 0.000 1.031 25 T CB 1.453 70.394 68.868 0.122 0.000 1.046 25 T HN 0.736 nan 8.240 nan 0.000 0.479 26 S N 1.267 117.002 115.700 0.059 0.000 2.447 26 S HA 0.106 4.581 4.470 0.008 0.000 0.233 26 S C 0.762 175.387 174.600 0.041 0.000 1.006 26 S CA 0.287 58.515 58.200 0.047 0.000 0.957 26 S CB -0.599 62.626 63.200 0.041 0.000 0.773 26 S HN 0.961 nan 8.310 nan 0.000 0.507 27 T N 0.919 115.498 114.554 0.042 0.000 2.864 27 T HA 0.428 4.783 4.350 0.008 0.000 0.299 27 T C -1.355 173.342 174.700 -0.005 0.000 1.166 27 T CA -0.950 61.163 62.100 0.022 0.000 1.007 27 T CB 1.490 70.379 68.868 0.035 0.000 1.219 27 T HN 0.147 nan 8.240 nan 0.000 0.506 28 D N 0.020 120.387 120.400 -0.055 0.000 2.487 28 D HA 0.114 4.759 4.640 0.008 0.000 0.243 28 D C 0.120 176.209 176.300 -0.353 0.000 1.154 28 D CA 0.046 53.972 54.000 -0.123 0.000 0.876 28 D CB 0.303 41.028 40.800 -0.125 0.000 1.161 28 D HN 0.342 nan 8.370 nan 0.000 0.478 29 I N 2.903 123.298 120.570 -0.292 0.000 3.927 29 I HA 0.124 4.299 4.170 0.008 0.000 0.332 29 I C 0.319 176.137 176.117 -0.497 0.000 1.485 29 I CA -0.014 60.983 61.300 -0.506 0.000 1.131 29 I CB -0.421 37.484 38.000 -0.159 0.000 1.092 29 I HN 0.618 nan 8.210 nan 0.000 0.410 30 D N 1.816 121.968 120.400 -0.414 0.000 2.733 30 D HA -0.305 4.339 4.640 0.008 0.000 0.232 30 D C 0.198 176.511 176.300 0.022 0.000 1.161 30 D CA 1.234 55.145 54.000 -0.149 0.000 0.653 30 D CB -0.860 39.870 40.800 -0.117 0.000 1.052 30 D HN 0.534 nan 8.370 nan 0.000 0.424 31 D N -0.972 119.490 120.400 0.104 0.000 2.983 31 D HA -0.194 4.451 4.640 0.008 0.000 0.225 31 D C -0.825 175.492 176.300 0.028 0.000 1.174 31 D CA 1.198 55.302 54.000 0.172 0.000 0.831 31 D CB -0.494 40.424 40.800 0.196 0.000 1.104 31 D HN 0.492 nan 8.370 nan 0.000 0.421 32 D N 0.266 120.648 120.400 -0.030 0.000 2.741 32 D HA 0.188 4.833 4.640 0.008 0.000 0.233 32 D C 0.159 176.357 176.300 -0.169 0.000 1.160 32 D CA -0.196 53.790 54.000 -0.023 0.000 1.003 32 D CB 0.049 40.903 40.800 0.089 0.000 1.064 32 D HN 0.216 nan 8.370 nan 0.000 0.503 33 M N 1.490 120.921 119.600 -0.281 0.000 2.336 33 M HA 0.339 4.824 4.480 0.008 0.000 0.342 33 M C -1.177 174.976 176.300 -0.245 0.000 1.128 33 M CA -0.469 54.552 55.300 -0.464 0.000 1.016 33 M CB 1.121 33.216 32.600 -0.842 0.000 1.665 33 M HN -0.111 nan 8.290 nan 0.000 0.445 34 N N 3.432 121.934 118.700 -0.329 0.000 2.242 34 N HA 0.440 5.185 4.740 0.008 0.000 0.292 34 N C -1.999 173.276 175.510 -0.392 0.000 1.125 34 N CA -0.345 52.623 53.050 -0.138 0.000 0.783 34 N CB 1.666 40.210 38.487 0.095 0.000 1.558 34 N HN 0.650 nan 8.380 nan 0.000 0.472 35 W N 1.016 122.217 121.300 -0.165 0.000 2.702 35 W HA 0.492 5.156 4.660 0.007 0.000 0.331 35 W C -0.703 175.579 176.519 -0.394 0.000 1.049 35 W CA -0.455 56.773 57.345 -0.196 0.000 1.230 35 W CB 1.064 30.417 29.460 -0.178 0.000 1.408 35 W HN 0.402 nan 8.180 nan 0.000 0.492 36 Y N 1.149 121.608 120.300 0.265 0.000 2.562 36 Y HA 0.447 5.001 4.550 0.007 0.000 0.343 36 Y C -0.144 175.797 175.900 0.069 0.000 1.025 36 Y CA -1.231 56.992 58.100 0.206 0.000 1.082 36 Y CB 2.436 41.029 38.460 0.220 0.000 1.264 36 Y HN 0.275 nan 8.280 nan 0.000 0.478 37 Q N 2.465 122.333 119.800 0.113 0.000 2.285 37 Q HA 0.341 4.686 4.340 0.008 0.000 0.269 37 Q C -1.856 174.087 176.000 -0.096 0.000 1.030 37 Q CA -0.826 54.810 55.803 -0.279 0.000 0.788 37 Q CB 2.213 30.753 28.738 -0.331 0.000 1.266 37 Q HN 0.809 nan 8.270 nan 0.000 0.438 38 Q N 3.723 123.445 119.800 -0.131 0.000 2.327 38 Q HA 0.366 4.711 4.340 0.008 0.000 0.270 38 Q C -1.318 174.643 176.000 -0.066 0.000 1.022 38 Q CA -0.472 55.323 55.803 -0.014 0.000 0.773 38 Q CB 1.478 30.287 28.738 0.119 0.000 1.251 38 Q HN 0.479 nan 8.270 nan 0.000 0.457 39 K N 4.212 124.591 120.400 -0.035 0.000 2.144 39 K HA 0.346 4.671 4.320 0.008 0.000 0.270 39 K C -2.307 174.292 176.600 -0.003 0.000 1.005 39 K CA -1.832 54.446 56.287 -0.015 0.000 0.932 39 K CB 0.824 33.331 32.500 0.013 0.000 1.021 39 K HN 0.461 nan 8.250 nan 0.000 0.462 40 P HA -0.102 nan 4.420 nan 0.000 0.258 40 P C 0.289 177.591 177.300 0.002 0.000 1.187 40 P CA 0.736 63.839 63.100 0.005 0.000 0.767 40 P CB 0.100 31.806 31.700 0.010 0.000 0.770 41 G N 2.384 111.181 108.800 -0.005 0.000 2.212 41 G HA2 -0.202 3.763 3.960 0.008 0.000 0.255 41 G HA3 -0.202 3.763 3.960 0.008 0.000 0.255 41 G C -0.208 174.686 174.900 -0.010 0.000 1.062 41 G CA 0.338 45.432 45.100 -0.009 0.000 0.815 41 G HN 0.783 nan 8.290 nan 0.000 0.497 42 E N -1.048 119.145 120.200 -0.012 0.000 2.392 42 E HA 0.792 5.147 4.350 0.008 0.000 0.269 42 E C -3.006 173.579 176.600 -0.025 0.000 0.924 42 E CA -2.603 53.791 56.400 -0.010 0.000 0.784 42 E CB 1.798 31.501 29.700 0.005 0.000 1.292 42 E HN 0.075 nan 8.360 nan 0.000 0.447 43 P HA 0.224 nan 4.420 nan 0.000 0.272 43 P C -2.543 174.737 177.300 -0.035 0.000 1.230 43 P CA -1.173 61.896 63.100 -0.053 0.000 0.788 43 P CB -0.269 31.404 31.700 -0.045 0.000 0.949 44 P HA 0.062 nan 4.420 nan 0.000 0.266 44 P C -0.421 176.953 177.300 0.122 0.000 1.195 44 P CA 0.282 63.383 63.100 0.001 0.000 0.768 44 P CB 0.381 31.989 31.700 -0.153 0.000 0.838 45 K N 3.810 124.334 120.400 0.206 0.000 2.244 45 K HA 0.316 4.641 4.320 0.008 0.000 0.260 45 K C -0.888 175.934 176.600 0.371 0.000 0.951 45 K CA -0.737 55.692 56.287 0.236 0.000 0.826 45 K CB 0.728 33.313 32.500 0.141 0.000 1.108 45 K HN 0.414 nan 8.250 nan 0.000 0.433 46 F N 6.634 126.692 119.950 0.181 0.000 2.502 46 F HA 0.036 4.567 4.527 0.007 0.000 0.371 46 F C 0.700 176.460 175.800 -0.067 0.000 1.083 46 F CA -0.446 57.529 58.000 -0.042 0.000 1.174 46 F CB 0.540 39.568 39.000 0.046 0.000 1.096 46 F HN 0.554 nan 8.300 nan 0.000 0.545 47 L N 6.160 127.395 121.223 0.019 0.000 2.269 47 L HA 0.260 4.605 4.340 0.008 0.000 0.200 47 L C 0.020 176.822 176.870 -0.113 0.000 1.069 47 L CA 0.520 55.344 54.840 -0.026 0.000 0.804 47 L CB 0.261 42.322 42.059 0.003 0.000 0.987 47 L HN 0.468 nan 8.230 nan 0.000 0.468 48 I N -0.629 119.853 120.570 -0.147 0.000 2.619 48 I HA 0.200 4.375 4.170 0.008 0.000 0.292 48 I C -0.422 175.529 176.117 -0.277 0.000 1.100 48 I CA -0.323 60.912 61.300 -0.108 0.000 1.043 48 I CB 2.411 40.533 38.000 0.204 0.000 1.239 48 I HN 0.015 nan 8.210 nan 0.000 0.420 49 S N 3.035 118.526 115.700 -0.349 0.000 2.739 49 S HA 0.522 4.997 4.470 0.008 0.000 0.306 49 S C -0.495 174.101 174.600 -0.006 0.000 1.115 49 S CA -1.022 57.049 58.200 -0.215 0.000 0.985 49 S CB 1.164 64.164 63.200 -0.334 0.000 1.133 49 S HN 0.556 nan 8.310 nan 0.000 0.541 50 E N 0.281 120.516 120.200 0.060 0.000 2.900 50 E HA 0.267 4.622 4.350 0.008 0.000 0.259 50 E C 1.046 177.680 176.600 0.058 0.000 0.918 50 E CA 1.144 57.579 56.400 0.058 0.000 0.960 50 E CB -0.385 29.358 29.700 0.072 0.000 0.908 50 E HN 1.181 nan 8.360 nan 0.000 0.511 51 G N 3.892 112.738 108.800 0.077 0.000 2.132 51 G HA2 -0.342 3.623 3.960 0.008 0.000 0.234 51 G HA3 -0.342 3.623 3.960 0.008 0.000 0.234 51 G C 0.227 175.181 174.900 0.090 0.000 0.989 51 G CA -0.139 45.012 45.100 0.084 0.000 0.676 51 G HN 0.666 nan 8.290 nan 0.000 0.522 52 N N -0.475 118.296 118.700 0.119 0.000 2.725 52 N HA -0.185 4.560 4.740 0.008 0.000 0.249 52 N C 0.531 176.082 175.510 0.068 0.000 1.103 52 N CA 1.915 55.044 53.050 0.131 0.000 0.707 52 N CB -1.689 36.885 38.487 0.144 0.000 1.043 52 N HN 1.512 nan 8.380 nan 0.000 0.553 53 T N -1.447 113.125 114.554 0.029 0.000 2.743 53 T HA 0.476 4.831 4.350 0.008 0.000 0.293 53 T C 0.602 175.278 174.700 -0.040 0.000 0.945 53 T CA -0.936 61.160 62.100 -0.007 0.000 1.030 53 T CB 2.074 70.930 68.868 -0.020 0.000 0.912 53 T HN 0.208 nan 8.240 nan 0.000 0.483 54 L N 3.929 125.141 121.223 -0.017 0.000 2.499 54 L HA 0.220 4.565 4.340 0.008 0.000 0.273 54 L C 0.819 177.653 176.870 -0.061 0.000 1.195 54 L CA 0.245 55.077 54.840 -0.013 0.000 0.882 54 L CB 0.164 42.238 42.059 0.026 0.000 1.133 54 L HN 0.599 nan 8.230 nan 0.000 0.483 55 R N 4.802 125.235 120.500 -0.111 0.000 2.615 55 R HA 0.289 4.634 4.340 0.008 0.000 0.270 55 R C -2.185 174.095 176.300 -0.033 0.000 1.081 55 R CA -1.600 54.421 56.100 -0.131 0.000 1.154 55 R CB -0.192 29.969 30.300 -0.232 0.000 1.063 55 R HN 0.506 nan 8.270 nan 0.000 0.519 56 P HA -0.010 nan 4.420 nan 0.000 0.265 56 P C 0.625 177.947 177.300 0.036 0.000 1.193 56 P CA 0.762 63.871 63.100 0.015 0.000 0.765 56 P CB 0.464 32.175 31.700 0.018 0.000 0.823 57 G N 0.997 109.824 108.800 0.044 0.000 2.267 57 G HA2 -0.243 3.722 3.960 0.008 0.000 0.257 57 G HA3 -0.243 3.722 3.960 0.008 0.000 0.257 57 G C 0.172 175.125 174.900 0.089 0.000 0.998 57 G CA 0.026 45.162 45.100 0.060 0.000 0.620 57 G HN 0.556 nan 8.290 nan 0.000 0.529 58 V N 4.084 124.060 119.914 0.104 0.000 2.637 58 V HA 0.403 4.528 4.120 0.008 0.000 0.296 58 V C -0.815 175.387 176.094 0.179 0.000 1.046 58 V CA -0.847 61.563 62.300 0.184 0.000 1.066 58 V CB 1.134 33.065 31.823 0.180 0.000 0.968 58 V HN 0.335 nan 8.190 nan 0.000 0.483 59 P HA 0.123 nan 4.420 nan 0.000 0.271 59 P C 0.651 177.953 177.300 0.002 0.000 1.218 59 P CA -0.100 63.033 63.100 0.055 0.000 0.780 59 P CB 0.791 32.474 31.700 -0.029 0.000 0.901 60 S N 2.177 117.850 115.700 -0.046 0.000 2.462 60 S HA -0.202 4.273 4.470 0.008 0.000 0.243 60 S C 1.595 176.106 174.600 -0.149 0.000 1.003 60 S CA 1.387 59.545 58.200 -0.069 0.000 0.970 60 S CB -0.686 62.475 63.200 -0.065 0.000 0.762 60 S HN 0.643 nan 8.310 nan 0.000 0.510 61 R N 0.113 120.437 120.500 -0.294 0.000 2.307 61 R HA 0.104 4.449 4.340 0.008 0.000 0.199 61 R C -0.456 175.562 176.300 -0.470 0.000 1.000 61 R CA 0.483 56.340 56.100 -0.405 0.000 1.023 61 R CB -0.347 29.651 30.300 -0.504 0.000 0.908 61 R HN 0.209 nan 8.270 nan 0.000 0.473 62 F N 1.461 121.316 119.950 -0.158 0.000 2.404 62 F HA 0.458 4.990 4.527 0.008 0.000 0.339 62 F C 0.306 175.934 175.800 -0.287 0.000 1.105 62 F CA -0.838 56.990 58.000 -0.285 0.000 1.087 62 F CB 1.782 40.725 39.000 -0.095 0.000 1.143 62 F HN 0.049 nan 8.300 nan 0.000 0.491 63 S N 0.190 115.735 115.700 -0.260 0.000 2.638 63 S HA 0.896 5.371 4.470 0.008 0.000 0.274 63 S C -1.048 173.368 174.600 -0.307 0.000 1.157 63 S CA -0.989 57.088 58.200 -0.206 0.000 0.826 63 S CB 1.860 64.953 63.200 -0.179 0.000 1.139 63 S HN 0.683 nan 8.310 nan 0.000 0.474 64 S N -0.243 115.366 115.700 -0.152 0.000 2.537 64 S HA 0.902 5.377 4.470 0.008 0.000 0.270 64 S C -0.861 173.748 174.600 0.016 0.000 1.142 64 S CA -0.687 57.444 58.200 -0.116 0.000 0.870 64 S CB 1.366 64.534 63.200 -0.052 0.000 1.112 64 S HN 1.466 nan 8.310 nan 0.000 0.466 65 S N 0.093 115.831 115.700 0.064 0.000 2.661 65 S HA 1.038 5.513 4.470 0.008 0.000 0.285 65 S C -0.147 174.542 174.600 0.149 0.000 1.138 65 S CA -0.665 57.587 58.200 0.087 0.000 0.855 65 S CB 1.411 64.616 63.200 0.008 0.000 1.136 65 S HN 2.197 nan 8.310 nan 0.000 0.484 66 G N 0.809 109.633 108.800 0.039 0.000 2.380 66 G HA2 0.450 4.415 3.960 0.008 0.000 0.305 66 G HA3 0.450 4.415 3.960 0.008 0.000 0.305 66 G C -0.656 173.928 174.900 -0.528 0.000 1.672 66 G CA -0.216 44.705 45.100 -0.299 0.000 0.904 66 G HN 1.117 nan 8.290 nan 0.000 0.686 67 T N -0.445 113.728 114.554 -0.634 0.000 2.899 67 T HA 0.500 4.855 4.350 0.008 0.000 0.295 67 T C 1.986 176.306 174.700 -0.634 0.000 1.033 67 T CA 0.683 62.520 62.100 -0.438 0.000 1.084 67 T CB 1.560 70.268 68.868 -0.267 0.000 0.979 67 T HN 1.774 nan 8.240 nan 0.000 0.532 68 G N 0.881 109.555 108.800 -0.211 0.000 2.626 68 G HA2 -0.237 3.728 3.960 0.008 0.000 0.224 68 G HA3 -0.237 3.728 3.960 0.008 0.000 0.224 68 G C 1.190 176.166 174.900 0.126 0.000 1.095 68 G CA 1.348 46.471 45.100 0.038 0.000 0.738 68 G HN 0.775 nan 8.290 nan 0.000 0.600 69 T N -1.449 113.074 114.554 -0.053 0.000 3.040 69 T HA 0.217 4.572 4.350 0.008 0.000 0.266 69 T C -0.589 174.125 174.700 0.024 0.000 1.005 69 T CA 0.007 62.156 62.100 0.082 0.000 0.906 69 T CB 0.432 69.312 68.868 0.020 0.000 1.082 69 T HN 0.249 nan 8.240 nan 0.000 0.531 70 D N 0.576 120.759 120.400 -0.362 0.000 2.602 70 D HA 0.402 5.047 4.640 0.008 0.000 0.245 70 D C -1.498 174.507 176.300 -0.492 0.000 1.325 70 D CA -0.404 53.473 54.000 -0.205 0.000 0.952 70 D CB 0.592 41.308 40.800 -0.140 0.000 1.317 70 D HN -0.018 nan 8.370 nan 0.000 0.577 71 F N 1.464 121.510 119.950 0.160 0.000 2.593 71 F HA 0.703 5.233 4.527 0.005 0.000 0.320 71 F C -0.060 175.926 175.800 0.310 0.000 1.060 71 F CA -0.901 57.248 58.000 0.248 0.000 0.940 71 F CB 2.131 41.342 39.000 0.352 0.000 1.268 71 F HN -0.023 nan 8.300 nan 0.000 0.475 72 V N 1.693 121.861 119.914 0.422 0.000 2.808 72 V HA 0.417 4.542 4.120 0.008 0.000 0.308 72 V C -1.473 174.571 176.094 -0.083 0.000 1.099 72 V CA -1.035 61.367 62.300 0.170 0.000 0.920 72 V CB 2.254 34.101 31.823 0.041 0.000 1.014 72 V HN 0.638 nan 8.190 nan 0.000 0.425 73 F N 2.247 121.855 119.950 -0.570 0.000 2.495 73 F HA 0.802 5.334 4.527 0.007 0.000 0.327 73 F C 0.014 175.542 175.800 -0.453 0.000 1.103 73 F CA 0.176 57.617 58.000 -0.931 0.000 0.949 73 F CB 2.037 40.001 39.000 -1.727 0.000 1.142 73 F HN 0.532 nan 8.300 nan 0.000 0.457 74 T N 6.846 120.792 114.554 -1.013 0.000 2.900 74 T HA 0.578 4.933 4.350 0.008 0.000 0.295 74 T C -0.774 173.494 174.700 -0.720 0.000 1.044 74 T CA -0.549 61.163 62.100 -0.647 0.000 0.995 74 T CB 1.656 70.298 68.868 -0.377 0.000 1.072 74 T HN 0.410 nan 8.240 nan 0.000 0.473 75 I N 2.535 122.862 120.570 -0.405 0.000 2.389 75 I HA 0.287 4.462 4.170 0.008 0.000 0.288 75 I C 1.506 177.484 176.117 -0.232 0.000 0.999 75 I CA -0.721 60.424 61.300 -0.258 0.000 1.129 75 I CB 2.056 40.008 38.000 -0.080 0.000 1.288 75 I HN 0.863 nan 8.210 nan 0.000 0.444 76 E N 5.047 125.100 120.200 -0.245 0.000 2.076 76 E HA -0.029 4.326 4.350 0.008 0.000 0.190 76 E C 0.003 176.516 176.600 -0.144 0.000 0.979 76 E CA 0.747 57.039 56.400 -0.180 0.000 0.807 76 E CB 0.144 29.743 29.700 -0.168 0.000 0.761 76 E HN 0.653 nan 8.360 nan 0.000 0.454 77 N N 0.617 119.223 118.700 -0.157 0.000 2.519 77 N HA 0.173 4.917 4.740 0.008 0.000 0.286 77 N C -1.676 173.766 175.510 -0.113 0.000 1.079 77 N CA -0.370 52.613 53.050 -0.113 0.000 0.878 77 N CB 2.026 40.450 38.487 -0.104 0.000 1.375 77 N HN -0.078 nan 8.380 nan 0.000 0.514 78 T N 3.321 117.832 114.554 -0.072 0.000 2.799 78 T HA 0.116 4.471 4.350 0.008 0.000 0.296 78 T C 0.336 175.023 174.700 -0.022 0.000 0.947 78 T CA -0.055 62.022 62.100 -0.038 0.000 1.141 78 T CB 0.278 69.144 68.868 -0.004 0.000 0.891 78 T HN 0.142 nan 8.240 nan 0.000 0.533 79 L N 3.100 124.314 121.223 -0.015 0.000 2.399 79 L HA 0.289 4.634 4.340 0.008 0.000 0.265 79 L C 2.087 178.984 176.870 0.046 0.000 1.089 79 L CA 0.070 54.913 54.840 0.005 0.000 0.802 79 L CB 1.186 43.242 42.059 -0.005 0.000 1.180 79 L HN 0.833 nan 8.230 nan 0.000 0.454 80 S N 1.266 116.991 115.700 0.042 0.000 2.368 80 S HA -0.273 4.202 4.470 0.008 0.000 0.226 80 S C 1.244 175.893 174.600 0.082 0.000 1.044 80 S CA 1.703 59.936 58.200 0.055 0.000 1.062 80 S CB -0.712 62.512 63.200 0.041 0.000 0.931 80 S HN 0.764 nan 8.310 nan 0.000 0.440 81 E N 1.623 121.875 120.200 0.086 0.000 2.393 81 E HA -0.224 4.131 4.350 0.008 0.000 0.201 81 E C 0.437 177.141 176.600 0.174 0.000 1.025 81 E CA 1.378 57.846 56.400 0.112 0.000 0.856 81 E CB -0.581 29.182 29.700 0.104 0.000 0.771 81 E HN 0.517 nan 8.360 nan 0.000 0.526 82 D N 1.437 121.964 120.400 0.212 0.000 2.340 82 D HA 0.007 4.651 4.640 0.008 0.000 0.220 82 D C 0.670 177.171 176.300 0.335 0.000 1.039 82 D CA 0.325 54.532 54.000 0.345 0.000 0.866 82 D CB 0.346 41.364 40.800 0.364 0.000 0.913 82 D HN 0.218 nan 8.370 nan 0.000 0.523 83 V N -1.243 118.797 119.914 0.210 0.000 2.572 83 V HA 0.695 4.820 4.120 0.008 0.000 0.291 83 V C 0.724 176.891 176.094 0.122 0.000 1.039 83 V CA 0.123 62.529 62.300 0.175 0.000 1.055 83 V CB 0.781 32.670 31.823 0.111 0.000 0.969 83 V HN 0.192 nan 8.190 nan 0.000 0.482 84 G N 3.419 112.278 108.800 0.098 0.000 2.336 84 G HA2 0.307 4.272 3.960 0.008 0.000 0.286 84 G HA3 0.307 4.272 3.960 0.008 0.000 0.286 84 G C -1.872 172.955 174.900 -0.121 0.000 1.269 84 G CA -0.481 44.587 45.100 -0.053 0.000 0.873 84 G HN 0.747 nan 8.290 nan 0.000 0.494 85 D N -0.188 120.045 120.400 -0.279 0.000 2.252 85 D HA 0.583 5.228 4.640 0.008 0.000 0.245 85 D C -1.275 174.617 176.300 -0.679 0.000 1.009 85 D CA 0.058 53.849 54.000 -0.348 0.000 0.870 85 D CB 2.202 42.798 40.800 -0.340 0.000 1.251 85 D HN 0.261 nan 8.370 nan 0.000 0.460 86 Y N 0.452 120.537 120.300 -0.359 0.000 2.409 86 Y HA 0.400 4.955 4.550 0.008 0.000 0.343 86 Y C -0.617 175.057 175.900 -0.375 0.000 0.973 86 Y CA -0.772 57.178 58.100 -0.250 0.000 1.064 86 Y CB 1.583 39.914 38.460 -0.214 0.000 1.207 86 Y HN 0.253 nan 8.280 nan 0.000 0.452 87 Y N 1.045 121.462 120.300 0.195 0.000 2.512 87 Y HA 0.616 5.171 4.550 0.007 0.000 0.348 87 Y C -0.276 175.670 175.900 0.076 0.000 0.990 87 Y CA -1.432 56.764 58.100 0.161 0.000 1.033 87 Y CB 1.626 40.182 38.460 0.159 0.000 1.259 87 Y HN 0.721 nan 8.280 nan 0.000 0.461 88 c N 1.769 120.354 118.600 -0.025 0.000 2.529 88 c HA 0.928 5.503 4.570 0.008 0.000 0.329 88 c C -0.949 173.014 174.090 -0.212 0.000 1.194 88 c CA -1.092 54.906 56.329 -0.552 0.000 1.779 88 c CB 0.911 42.658 42.510 -1.271 0.000 2.322 88 c HN 0.837 nan 8.230 nan 0.000 0.500 89 L N 2.463 123.484 121.223 -0.336 0.000 2.431 89 L HA 0.668 5.013 4.340 0.008 0.000 0.266 89 L C -0.616 176.034 176.870 -0.368 0.000 0.978 89 L CA -0.177 54.422 54.840 -0.402 0.000 0.822 89 L CB 2.062 43.860 42.059 -0.435 0.000 1.310 89 L HN 0.972 nan 8.230 nan 0.000 0.409 90 Q N 2.086 121.689 119.800 -0.328 0.000 2.271 90 Q HA 0.616 4.961 4.340 0.008 0.000 0.258 90 Q C -0.470 175.424 176.000 -0.176 0.000 0.936 90 Q CA 0.118 55.785 55.803 -0.227 0.000 0.909 90 Q CB 1.661 30.309 28.738 -0.150 0.000 1.253 90 Q HN 0.582 nan 8.270 nan 0.000 0.440 91 S N 1.833 117.477 115.700 -0.094 0.000 2.651 91 S HA 0.178 4.653 4.470 0.008 0.000 0.246 91 S C 0.203 174.808 174.600 0.008 0.000 1.039 91 S CA -0.566 57.594 58.200 -0.068 0.000 1.013 91 S CB -0.405 62.760 63.200 -0.059 0.000 0.861 91 S HN 0.607 nan 8.310 nan 0.000 0.485 92 F N 2.726 122.620 119.950 -0.092 0.000 2.163 92 F HA 0.373 4.904 4.527 0.007 0.000 0.297 92 F C 0.243 176.015 175.800 -0.047 0.000 1.094 92 F CA 0.757 58.723 58.000 -0.056 0.000 1.290 92 F CB -0.044 38.928 39.000 -0.047 0.000 1.017 92 F HN 0.224 nan 8.300 nan 0.000 0.483 93 N N -0.799 117.799 118.700 -0.171 0.000 2.229 93 N HA 0.323 5.068 4.740 0.008 0.000 0.298 93 N C -1.688 173.749 175.510 -0.123 0.000 1.114 93 N CA -0.436 52.471 53.050 -0.238 0.000 0.776 93 N CB 2.600 41.011 38.487 -0.126 0.000 1.501 93 N HN -0.130 nan 8.380 nan 0.000 0.474 94 V N 2.961 122.803 119.914 -0.120 0.000 2.607 94 V HA 0.452 4.577 4.120 0.008 0.000 0.289 94 V C -1.705 174.355 176.094 -0.055 0.000 1.053 94 V CA -1.426 60.825 62.300 -0.082 0.000 0.996 94 V CB 1.150 32.924 31.823 -0.082 0.000 0.995 94 V HN 0.662 nan 8.190 nan 0.000 0.476 95 P HA 0.134 nan 4.420 nan 0.000 0.268 95 P C -0.874 176.393 177.300 -0.055 0.000 1.204 95 P CA -0.439 62.638 63.100 -0.039 0.000 0.768 95 P CB 0.614 32.303 31.700 -0.019 0.000 0.842 96 L N 3.563 124.737 121.223 -0.081 0.000 2.410 96 L HA 0.186 4.531 4.340 0.008 0.000 0.273 96 L C 1.219 178.002 176.870 -0.146 0.000 1.144 96 L CA 1.009 55.760 54.840 -0.149 0.000 0.863 96 L CB 0.015 41.949 42.059 -0.208 0.000 1.140 96 L HN 0.505 nan 8.230 nan 0.000 0.463 97 T N 0.243 114.698 114.554 -0.165 0.000 2.888 97 T HA 0.726 5.081 4.350 0.008 0.000 0.284 97 T C -0.394 174.208 174.700 -0.163 0.000 1.017 97 T CA -0.671 61.386 62.100 -0.071 0.000 1.022 97 T CB 1.223 70.081 68.868 -0.017 0.000 1.013 97 T HN 0.069 nan 8.240 nan 0.000 0.465 98 F N 0.042 119.955 119.950 -0.062 0.000 2.538 98 F HA 0.672 5.205 4.527 0.009 0.000 0.325 98 F C 1.074 176.869 175.800 -0.009 0.000 1.066 98 F CA -0.740 57.227 58.000 -0.055 0.000 0.946 98 F CB 1.846 40.795 39.000 -0.085 0.000 1.199 98 F HN 0.948 nan 8.300 nan 0.000 0.473 99 G N -0.442 108.501 108.800 0.238 0.000 2.507 99 G HA2 0.194 4.158 3.960 0.008 0.000 0.271 99 G HA3 0.194 4.158 3.960 0.008 0.000 0.271 99 G C 0.055 175.106 174.900 0.252 0.000 1.189 99 G CA -0.409 44.795 45.100 0.174 0.000 0.859 99 G HN 0.924 nan 8.290 nan 0.000 0.542 100 C N 1.127 120.533 119.300 0.177 0.000 2.509 100 C HA 0.554 5.019 4.460 0.008 0.000 0.301 100 C C 1.461 176.560 174.990 0.183 0.000 1.317 100 C CA 0.713 59.849 59.018 0.196 0.000 1.667 100 C CB -2.405 25.401 27.740 0.111 0.000 1.717 100 C HN 1.477 nan 8.230 nan 0.000 0.595 101 G N 0.578 109.400 108.800 0.038 0.000 2.699 101 G HA2 -0.012 3.953 3.960 0.008 0.000 0.686 101 G HA3 -0.012 3.953 3.960 0.008 0.000 0.686 101 G C -0.600 174.213 174.900 -0.146 0.000 1.301 101 G CA -0.216 44.635 45.100 -0.415 0.000 0.816 101 G HN 0.414 nan 8.290 nan 0.000 0.595 102 T N 1.221 115.678 114.554 -0.160 0.000 2.928 102 T HA 0.603 4.958 4.350 0.008 0.000 0.296 102 T C -0.020 174.680 174.700 -0.000 0.000 1.000 102 T CA -0.538 61.559 62.100 -0.005 0.000 0.989 102 T CB 1.451 70.375 68.868 0.093 0.000 1.005 102 T HN 0.858 nan 8.240 nan 0.000 0.442 103 K N 2.990 123.403 120.400 0.021 0.000 2.185 103 K HA 0.623 4.948 4.320 0.008 0.000 0.269 103 K C -0.753 175.903 176.600 0.094 0.000 0.987 103 K CA -1.012 55.300 56.287 0.042 0.000 0.865 103 K CB 1.513 34.024 32.500 0.019 0.000 1.090 103 K HN 0.290 nan 8.250 nan 0.000 0.450 104 L N 3.420 124.734 121.223 0.152 0.000 2.275 104 L HA 0.191 4.536 4.340 0.008 0.000 0.288 104 L C -0.041 176.902 176.870 0.122 0.000 1.046 104 L CA 0.571 55.514 54.840 0.171 0.000 0.805 104 L CB 0.276 42.524 42.059 0.315 0.000 1.193 104 L HN 1.046 nan 8.230 nan 0.000 0.426 105 E N 4.515 124.769 120.200 0.090 0.000 2.513 105 E HA -0.272 4.083 4.350 0.008 0.000 0.156 105 E C -0.160 176.474 176.600 0.057 0.000 1.740 105 E CA 0.689 57.129 56.400 0.067 0.000 0.646 105 E CB -0.512 29.230 29.700 0.070 0.000 1.080 105 E HN 0.651 nan 8.360 nan 0.000 0.345 106 I N 0.000 120.598 120.570 0.047 0.000 2.984 106 I HA 0.000 4.175 4.170 0.008 0.000 0.288 106 I CA 0.000 61.322 61.300 0.037 0.000 1.566 106 I CB 0.000 38.019 38.000 0.032 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494