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 3dl3_1_G DATA FIRST_RESID 6 DATA SEQUENCE IPKNWTIQRS TPFFTKDNVP EALLTHHNTA VDVFGQICVX EGVVTYYGFA DATA SEQUENCE NSEATEPEIK VVINAGQFAT SPPQYWHRIE LSDDAQFNIN FWSD 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.667 176.117 -0.750 0.000 1.063 6 I CA 0.000 60.554 61.300 -1.243 0.000 1.566 6 I CB 0.000 37.267 38.000 -1.222 0.000 1.214 7 P HA 0.076 nan 4.420 nan 0.000 0.265 7 P C 0.440 177.574 177.300 -0.277 0.000 1.193 7 P CA -0.246 62.564 63.100 -0.483 0.000 0.765 7 P CB 0.691 32.005 31.700 -0.644 0.000 0.823 8 K N 2.646 122.952 120.400 -0.157 0.000 2.519 8 K HA -0.132 4.188 4.320 -0.000 0.000 0.196 8 K C 0.728 177.364 176.600 0.059 0.000 1.041 8 K CA 1.113 57.364 56.287 -0.058 0.000 0.954 8 K CB -0.583 31.887 32.500 -0.048 0.000 0.774 8 K HN 0.531 nan 8.250 nan 0.000 0.480 9 N N -0.557 118.223 118.700 0.133 0.000 2.282 9 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 9 N C -0.121 175.635 175.510 0.411 0.000 1.099 9 N CA -0.256 52.936 53.050 0.237 0.000 0.878 9 N CB -0.211 38.413 38.487 0.228 0.000 0.993 9 N HN 0.031 nan 8.380 nan 0.000 0.481 10 W N 1.853 123.236 121.300 0.139 0.000 2.150 10 W HA 0.446 5.106 4.660 0.000 0.000 0.341 10 W C 0.974 177.731 176.519 0.396 0.000 1.276 10 W CA -0.178 57.317 57.345 0.249 0.000 1.238 10 W CB 0.419 30.055 29.460 0.293 0.000 1.128 10 W HN -0.238 nan 8.180 nan 0.000 0.581 11 T N 2.303 117.155 114.554 0.497 0.000 2.901 11 T HA 0.592 4.942 4.350 -0.000 0.000 0.293 11 T C -0.573 174.069 174.700 -0.097 0.000 1.084 11 T CA -0.852 61.391 62.100 0.239 0.000 1.008 11 T CB 0.598 69.511 68.868 0.074 0.000 1.170 11 T HN 0.187 nan 8.240 nan 0.000 0.509 12 I N 4.035 124.265 120.570 -0.567 0.000 2.505 12 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 12 I C 1.071 177.007 176.117 -0.302 0.000 1.104 12 I CA -0.155 60.717 61.300 -0.713 0.000 1.387 12 I CB 1.285 38.767 38.000 -0.863 0.000 1.404 12 I HN 0.694 nan 8.210 nan 0.000 0.528 13 Q N 4.000 123.693 119.800 -0.179 0.000 2.204 13 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 13 Q C 0.297 176.261 176.000 -0.060 0.000 0.946 13 Q CA 1.031 56.780 55.803 -0.091 0.000 0.859 13 Q CB 0.235 28.943 28.738 -0.049 0.000 0.946 13 Q HN 0.517 nan 8.270 nan 0.000 0.474 14 R N -1.083 119.415 120.500 -0.003 0.000 2.604 14 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 14 R C -1.620 174.742 176.300 0.103 0.000 1.052 14 R CA -0.156 55.977 56.100 0.055 0.000 0.902 14 R CB 1.760 32.117 30.300 0.095 0.000 1.233 14 R HN -0.102 nan 8.270 nan 0.000 0.455 15 S N 1.488 117.198 115.700 0.016 0.000 2.532 15 S HA 0.481 4.950 4.470 -0.000 0.000 0.299 15 S C -0.787 173.791 174.600 -0.038 0.000 1.105 15 S CA -0.593 57.577 58.200 -0.050 0.000 1.018 15 S CB 1.633 64.738 63.200 -0.158 0.000 1.021 15 S HN 0.720 nan 8.310 nan 0.000 0.483 16 T N 1.429 115.955 114.554 -0.047 0.000 2.847 16 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 16 T C -2.445 172.018 174.700 -0.395 0.000 0.984 16 T CA -1.558 60.474 62.100 -0.113 0.000 0.988 16 T CB 0.491 69.372 68.868 0.023 0.000 1.040 16 T HN 0.337 nan 8.240 nan 0.000 0.528 17 P HA 0.331 nan 4.420 nan 0.000 0.293 17 P C -0.504 176.296 177.300 -0.833 0.000 1.304 17 P CA -0.875 61.895 63.100 -0.550 0.000 0.767 17 P CB 0.460 31.962 31.700 -0.330 0.000 1.247 18 F N -0.655 118.976 119.950 -0.532 0.000 2.484 18 F HA 0.159 4.685 4.527 -0.000 0.000 0.360 18 F C 0.598 176.030 175.800 -0.613 0.000 1.101 18 F CA -0.020 57.663 58.000 -0.528 0.000 1.251 18 F CB 0.151 38.995 39.000 -0.261 0.000 1.132 18 F HN 0.045 nan 8.300 nan 0.000 0.570 19 F N 1.031 120.842 119.950 -0.232 0.000 2.492 19 F HA 0.567 5.093 4.527 -0.000 0.000 0.327 19 F C 0.381 176.041 175.800 -0.232 0.000 1.079 19 F CA -0.949 56.855 58.000 -0.327 0.000 0.967 19 F CB 1.891 40.542 39.000 -0.581 0.000 1.169 19 F HN 0.368 nan 8.300 nan 0.000 0.472 20 T N -1.800 112.857 114.554 0.171 0.000 2.804 20 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 20 T C 0.712 175.519 174.700 0.177 0.000 1.099 20 T CA -0.905 61.288 62.100 0.155 0.000 1.011 20 T CB 1.853 70.768 68.868 0.078 0.000 1.291 20 T HN 0.321 nan 8.240 nan 0.000 0.523 21 K N 0.253 120.742 120.400 0.149 0.000 2.218 21 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 21 K C 0.991 177.645 176.600 0.091 0.000 1.046 21 K CA 1.521 57.882 56.287 0.122 0.000 0.933 21 K CB -0.536 32.019 32.500 0.093 0.000 0.728 21 K HN 0.569 nan 8.250 nan 0.000 0.454 22 D N -0.284 120.166 120.400 0.083 0.000 2.305 22 D HA -0.065 4.575 4.640 -0.000 0.000 0.206 22 D C 1.253 177.593 176.300 0.068 0.000 0.974 22 D CA 0.681 54.720 54.000 0.064 0.000 0.871 22 D CB 0.097 40.928 40.800 0.053 0.000 0.947 22 D HN 0.341 nan 8.370 nan 0.000 0.516 23 N N -0.157 118.600 118.700 0.094 0.000 2.143 23 N HA -0.045 4.695 4.740 -0.000 0.000 0.222 23 N C 0.099 175.652 175.510 0.073 0.000 1.264 23 N CA -0.171 52.938 53.050 0.099 0.000 0.897 23 N CB 0.229 38.798 38.487 0.137 0.000 1.092 23 N HN -0.061 nan 8.380 nan 0.000 0.516 24 V N 4.097 124.045 119.914 0.055 0.000 2.557 24 V HA 0.146 4.266 4.120 -0.000 0.000 0.301 24 V C -1.907 174.076 176.094 -0.186 0.000 1.026 24 V CA -1.007 61.217 62.300 -0.127 0.000 1.137 24 V CB 0.087 31.963 31.823 0.090 0.000 0.917 24 V HN 0.194 nan 8.190 nan 0.000 0.484 25 P HA 0.086 nan 4.420 nan 0.000 0.268 25 P C 0.629 177.839 177.300 -0.151 0.000 1.204 25 P CA -0.081 62.885 63.100 -0.223 0.000 0.768 25 P CB 0.641 32.175 31.700 -0.276 0.000 0.842 26 E N 2.684 122.830 120.200 -0.089 0.000 2.219 26 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 26 E C 1.585 178.139 176.600 -0.076 0.000 0.998 26 E CA 1.374 57.737 56.400 -0.061 0.000 0.818 26 E CB -0.658 29.016 29.700 -0.042 0.000 0.741 26 E HN 0.456 nan 8.360 nan 0.000 0.477 27 A N 1.670 124.424 122.820 -0.110 0.000 2.019 27 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 27 A C 2.244 179.676 177.584 -0.253 0.000 1.164 27 A CA 1.074 53.028 52.037 -0.138 0.000 0.644 27 A CB -0.510 18.403 19.000 -0.145 0.000 0.805 27 A HN 0.307 nan 8.150 nan 0.000 0.449 28 L N -1.332 119.739 121.223 -0.254 0.000 2.418 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 28 L C 1.618 178.499 176.870 0.019 0.000 1.125 28 L CA 0.101 54.791 54.840 -0.250 0.000 0.835 28 L CB -0.254 41.753 42.059 -0.087 0.000 0.953 28 L HN 0.241 nan 8.230 nan 0.000 0.454 29 L N -0.680 120.548 121.223 0.009 0.000 2.554 29 L HA 0.065 4.405 4.340 -0.000 0.000 0.226 29 L C 1.220 178.109 176.870 0.032 0.000 1.137 29 L CA 0.833 55.703 54.840 0.049 0.000 0.863 29 L CB -0.676 41.397 42.059 0.022 0.000 0.985 29 L HN 0.321 nan 8.230 nan 0.000 0.451 30 T N -4.929 109.639 114.554 0.024 0.000 2.858 30 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 30 T C -0.063 174.688 174.700 0.084 0.000 1.052 30 T CA -0.873 61.188 62.100 -0.065 0.000 1.009 30 T CB 0.832 69.637 68.868 -0.105 0.000 1.241 30 T HN -0.087 nan 8.240 nan 0.000 0.542 31 H N 2.693 121.789 119.070 0.044 0.000 3.125 31 H HA 0.238 4.794 4.556 -0.000 0.000 0.310 31 H C 0.668 176.197 175.328 0.335 0.000 0.980 31 H CA 0.893 56.995 56.048 0.090 0.000 1.422 31 H CB -0.426 29.284 29.762 -0.087 0.000 1.432 31 H HN 0.869 nan 8.280 nan 0.000 0.577 32 H N 1.018 120.205 119.070 0.196 0.000 3.003 32 H HA 0.357 4.913 4.556 -0.000 0.000 0.327 32 H C -1.222 173.694 175.328 -0.687 0.000 1.353 32 H CA -0.940 54.995 56.048 -0.190 0.000 1.142 32 H CB 1.529 31.208 29.762 -0.138 0.000 1.864 32 H HN 0.760 nan 8.280 nan 0.000 0.529 33 N N -0.294 117.882 118.700 -0.874 0.000 2.972 33 N HA 0.418 5.157 4.740 -0.000 0.000 0.262 33 N C -0.956 174.416 175.510 -0.230 0.000 1.478 33 N CA -0.644 51.970 53.050 -0.726 0.000 0.841 33 N CB 2.499 40.238 38.487 -1.248 0.000 1.512 33 N HN 0.786 nan 8.380 nan 0.000 0.548 34 T N -2.474 112.055 114.554 -0.043 0.000 2.912 34 T HA 0.696 5.046 4.350 -0.000 0.000 0.280 34 T C 0.642 175.330 174.700 -0.019 0.000 0.989 34 T CA -0.696 61.449 62.100 0.076 0.000 0.995 34 T CB 1.026 70.049 68.868 0.257 0.000 1.077 34 T HN 0.765 nan 8.240 nan 0.000 0.531 35 A N 0.592 123.410 122.820 -0.003 0.000 2.475 35 A HA 0.319 4.638 4.320 -0.000 0.000 0.239 35 A C 1.751 179.339 177.584 0.008 0.000 1.087 35 A CA -0.089 51.939 52.037 -0.015 0.000 0.779 35 A CB -0.312 18.674 19.000 -0.023 0.000 1.036 35 A HN 1.243 nan 8.150 nan 0.000 0.506 36 V N -0.104 119.817 119.914 0.011 0.000 2.982 36 V HA -0.092 4.028 4.120 -0.000 0.000 0.265 36 V C 0.860 176.985 176.094 0.052 0.000 1.122 36 V CA 2.632 64.949 62.300 0.029 0.000 1.143 36 V CB -0.434 31.410 31.823 0.035 0.000 0.726 36 V HN 0.881 nan 8.190 nan 0.000 0.507 37 D N -0.422 120.016 120.400 0.063 0.000 2.940 37 D HA 0.189 4.829 4.640 -0.000 0.000 0.366 37 D C -0.859 175.537 176.300 0.159 0.000 1.446 37 D CA 0.080 54.165 54.000 0.142 0.000 0.780 37 D CB 0.994 41.838 40.800 0.074 0.000 1.206 37 D HN 0.259 nan 8.370 nan 0.000 0.454 38 V N 1.636 121.654 119.914 0.174 0.000 2.638 38 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 38 V C -0.602 175.687 176.094 0.325 0.000 1.052 38 V CA -0.715 61.763 62.300 0.297 0.000 0.885 38 V CB 1.902 33.859 31.823 0.223 0.000 0.999 38 V HN 0.024 nan 8.190 nan 0.000 0.424 39 F N 2.440 122.745 119.950 0.592 0.000 2.415 39 F HA 0.711 5.237 4.527 -0.001 0.000 0.348 39 F C 0.914 176.995 175.800 0.468 0.000 1.119 39 F CA -0.395 57.868 58.000 0.439 0.000 1.069 39 F CB 1.787 40.981 39.000 0.324 0.000 1.124 39 F HN 0.559 nan 8.300 nan 0.000 0.472 40 G N 3.353 112.479 108.800 0.543 0.000 2.335 40 G HA2 0.398 4.357 3.960 -0.000 0.000 0.316 40 G HA3 0.398 4.357 3.960 -0.000 0.000 0.316 40 G C -1.371 173.684 174.900 0.258 0.000 1.129 40 G CA -0.495 44.804 45.100 0.332 0.000 0.899 40 G HN 0.551 nan 8.290 nan 0.000 0.448 41 Q N 2.654 122.567 119.800 0.188 0.000 2.348 41 Q HA 0.406 4.745 4.340 -0.000 0.000 0.265 41 Q C -0.708 175.374 176.000 0.136 0.000 0.998 41 Q CA -0.609 55.301 55.803 0.179 0.000 0.831 41 Q CB 1.205 30.068 28.738 0.208 0.000 1.251 41 Q HN 0.519 nan 8.270 nan 0.000 0.456 42 I N 4.210 124.894 120.570 0.189 0.000 2.291 42 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 42 I C -0.537 175.743 176.117 0.271 0.000 1.050 42 I CA -0.637 60.802 61.300 0.232 0.000 1.245 42 I CB 0.767 38.881 38.000 0.189 0.000 1.405 42 I HN 0.592 nan 8.210 nan 0.000 0.478 43 C N 6.555 126.024 119.300 0.281 0.000 2.319 43 C HA 0.612 5.072 4.460 -0.000 0.000 0.335 43 C C 0.748 175.939 174.990 0.334 0.000 1.274 43 C CA -0.503 58.687 59.018 0.287 0.000 1.806 43 C CB 0.943 28.793 27.740 0.184 0.000 2.329 43 C HN 0.494 nan 8.230 nan 0.000 0.524 47 G N 0.592 109.417 108.800 0.042 0.000 2.527 47 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.227 47 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.227 47 G C -1.193 173.738 174.900 0.051 0.000 1.291 47 G CA -0.415 44.715 45.100 0.050 0.000 0.904 47 G HN 0.946 nan 8.290 nan 0.000 0.577 48 V N -0.372 119.572 119.914 0.050 0.000 2.686 48 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 48 V C 0.010 176.113 176.094 0.016 0.000 1.065 48 V CA -0.627 61.691 62.300 0.029 0.000 0.894 48 V CB 1.774 33.607 31.823 0.017 0.000 1.004 48 V HN 1.057 nan 8.190 nan 0.000 0.424 49 V N 3.204 123.107 119.914 -0.019 0.000 2.448 49 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 49 V C 0.127 176.178 176.094 -0.071 0.000 1.025 49 V CA -0.340 61.912 62.300 -0.080 0.000 0.859 49 V CB 2.264 33.965 31.823 -0.203 0.000 0.988 49 V HN 0.940 nan 8.190 nan 0.000 0.431 50 T N 4.822 119.325 114.554 -0.084 0.000 2.749 50 T HA 0.405 4.755 4.350 -0.000 0.000 0.287 50 T C -0.843 173.727 174.700 -0.217 0.000 0.970 50 T CA -0.104 61.890 62.100 -0.177 0.000 0.980 50 T CB 0.504 69.234 68.868 -0.230 0.000 0.924 50 T HN 0.536 nan 8.240 nan 0.000 0.456 51 Y N 3.608 123.705 120.300 -0.339 0.000 2.335 51 Y HA 0.472 5.021 4.550 -0.001 0.000 0.339 51 Y C -1.373 174.327 175.900 -0.332 0.000 0.987 51 Y CA -1.063 56.907 58.100 -0.217 0.000 1.140 51 Y CB 0.538 38.928 38.460 -0.115 0.000 1.173 51 Y HN 0.571 nan 8.280 nan 0.000 0.486 52 Y N 4.503 124.606 120.300 -0.328 0.000 2.328 52 Y HA 0.549 5.098 4.550 -0.001 0.000 0.333 52 Y C 0.542 176.098 175.900 -0.574 0.000 0.958 52 Y CA -1.005 56.893 58.100 -0.337 0.000 1.167 52 Y CB 1.680 40.021 38.460 -0.198 0.000 1.151 52 Y HN 0.785 nan 8.280 nan 0.000 0.470 53 G N 2.722 111.361 108.800 -0.269 0.000 2.389 53 G HA2 0.637 4.597 3.960 -0.000 0.000 0.328 53 G HA3 0.637 4.597 3.960 -0.000 0.000 0.328 53 G C -1.464 173.181 174.900 -0.426 0.000 1.133 53 G CA -0.392 44.666 45.100 -0.069 0.000 0.891 53 G HN 0.362 nan 8.290 nan 0.000 0.485 54 F N -0.065 119.838 119.950 -0.078 0.000 2.577 54 F HA 0.555 5.082 4.527 0.000 0.000 0.318 54 F C 1.198 176.964 175.800 -0.056 0.000 1.065 54 F CA -0.539 57.424 58.000 -0.061 0.000 0.929 54 F CB 2.276 41.182 39.000 -0.157 0.000 1.237 54 F HN 0.558 nan 8.300 nan 0.000 0.468 55 A N 1.347 124.287 122.820 0.200 0.000 1.969 55 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 55 A C 0.694 178.347 177.584 0.115 0.000 1.169 55 A CA 1.591 53.731 52.037 0.173 0.000 0.635 55 A CB -0.632 18.441 19.000 0.121 0.000 0.810 55 A HN 0.800 nan 8.150 nan 0.000 0.445 56 N N -3.448 115.260 118.700 0.013 0.000 3.243 56 N HA 0.141 4.881 4.740 -0.000 0.000 0.280 56 N C 0.253 175.478 175.510 -0.475 0.000 1.545 56 N CA 0.196 53.171 53.050 -0.124 0.000 0.854 56 N CB 0.429 38.845 38.487 -0.119 0.000 1.612 56 N HN -0.130 nan 8.380 nan 0.000 0.577 57 S N 0.109 115.309 115.700 -0.832 0.000 2.368 57 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 57 S C 0.779 174.819 174.600 -0.935 0.000 1.030 57 S CA 1.545 58.881 58.200 -1.440 0.000 0.999 57 S CB -0.306 62.105 63.200 -1.316 0.000 0.844 57 S HN 0.658 nan 8.310 nan 0.000 0.459 58 E N 1.186 121.043 120.200 -0.572 0.000 2.463 58 E HA 0.406 4.755 4.350 -0.000 0.000 0.193 58 E C 0.234 176.632 176.600 -0.336 0.000 1.041 58 E CA -0.071 56.085 56.400 -0.407 0.000 0.879 58 E CB 0.174 29.718 29.700 -0.260 0.000 0.997 58 E HN 0.412 nan 8.360 nan 0.000 0.478 59 A N 0.923 123.521 122.820 -0.370 0.000 2.520 59 A HA 0.100 4.420 4.320 -0.000 0.000 0.245 59 A C 1.419 178.893 177.584 -0.183 0.000 1.072 59 A CA 0.459 52.391 52.037 -0.174 0.000 0.761 59 A CB 0.398 19.399 19.000 0.001 0.000 1.004 59 A HN 0.189 nan 8.150 nan 0.000 0.499 60 T N 0.847 115.396 114.554 -0.008 0.000 3.031 60 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 60 T C 0.427 175.265 174.700 0.230 0.000 1.060 60 T CA 0.979 63.115 62.100 0.059 0.000 1.135 60 T CB -0.148 68.737 68.868 0.027 0.000 0.896 60 T HN 0.660 nan 8.240 nan 0.000 0.472 61 E N 2.183 122.532 120.200 0.248 0.000 2.199 61 E HA 0.471 4.821 4.350 -0.000 0.000 0.269 61 E C -2.753 173.948 176.600 0.168 0.000 0.899 61 E CA -2.679 53.853 56.400 0.219 0.000 0.772 61 E CB 1.700 31.457 29.700 0.094 0.000 1.155 61 E HN 0.248 nan 8.360 nan 0.000 0.408 62 P HA 0.021 nan 4.420 nan 0.000 0.269 62 P C 0.451 177.684 177.300 -0.112 0.000 1.215 62 P CA 0.172 63.023 63.100 -0.415 0.000 0.780 62 P CB 0.559 32.041 31.700 -0.364 0.000 0.898 63 E N 1.671 121.828 120.200 -0.072 0.000 2.489 63 E HA 0.237 4.587 4.350 -0.000 0.000 0.204 63 E C 0.206 176.835 176.600 0.050 0.000 1.006 63 E CA -0.050 56.369 56.400 0.032 0.000 0.936 63 E CB 0.565 30.320 29.700 0.090 0.000 1.002 63 E HN 0.312 nan 8.360 nan 0.000 0.488 64 I N 0.709 121.306 120.570 0.044 0.000 2.722 64 I HA 0.340 4.509 4.170 -0.000 0.000 0.292 64 I C -2.147 174.020 176.117 0.083 0.000 1.267 64 I CA -0.932 60.416 61.300 0.080 0.000 1.036 64 I CB 2.185 40.265 38.000 0.133 0.000 1.281 64 I HN -0.058 nan 8.210 nan 0.000 0.423 65 K N 7.149 127.585 120.400 0.059 0.000 2.541 65 K HA 0.705 5.024 4.320 -0.000 0.000 0.250 65 K C -2.197 174.385 176.600 -0.029 0.000 0.950 65 K CA -0.525 55.759 56.287 -0.006 0.000 0.805 65 K CB 1.989 34.512 32.500 0.038 0.000 1.166 65 K HN 0.427 nan 8.250 nan 0.000 0.430 66 V N 3.866 123.756 119.914 -0.040 0.000 2.735 66 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 66 V C -0.366 175.679 176.094 -0.083 0.000 1.061 66 V CA -1.090 61.179 62.300 -0.052 0.000 0.913 66 V CB 1.614 33.399 31.823 -0.063 0.000 1.005 66 V HN 0.585 nan 8.190 nan 0.000 0.428 67 V N 2.931 122.799 119.914 -0.078 0.000 2.370 67 V HA 0.671 4.791 4.120 -0.000 0.000 0.279 67 V C -0.403 175.655 176.094 -0.061 0.000 1.029 67 V CA -0.277 61.981 62.300 -0.069 0.000 0.870 67 V CB 0.922 32.715 31.823 -0.051 0.000 0.984 67 V HN 0.683 nan 8.190 nan 0.000 0.451 68 I N 5.869 126.409 120.570 -0.050 0.000 2.312 68 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 68 I C 0.144 176.255 176.117 -0.010 0.000 1.008 68 I CA -0.285 60.992 61.300 -0.039 0.000 1.226 68 I CB 0.849 38.831 38.000 -0.029 0.000 1.371 68 I HN 0.659 nan 8.210 nan 0.000 0.468 69 N N 3.944 122.639 118.700 -0.008 0.000 2.485 69 N HA 0.493 5.233 4.740 -0.000 0.000 0.280 69 N C -0.168 175.363 175.510 0.035 0.000 1.205 69 N CA -0.627 52.429 53.050 0.011 0.000 0.959 69 N CB 1.664 40.150 38.487 -0.001 0.000 1.206 69 N HN 0.637 nan 8.380 nan 0.000 0.545 70 A N -0.265 122.581 122.820 0.043 0.000 2.566 70 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 70 A C 1.257 178.873 177.584 0.054 0.000 1.056 70 A CA 0.909 52.981 52.037 0.058 0.000 0.757 70 A CB -0.989 18.036 19.000 0.042 0.000 0.979 70 A HN 0.955 nan 8.150 nan 0.000 0.508 71 G N 1.623 110.472 108.800 0.081 0.000 2.159 71 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.227 71 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.227 71 G C -0.045 174.905 174.900 0.082 0.000 0.986 71 G CA 0.402 45.550 45.100 0.080 0.000 0.651 71 G HN 0.992 nan 8.290 nan 0.000 0.523 72 Q N -1.053 118.799 119.800 0.086 0.000 2.484 72 Q HA 0.800 5.140 4.340 -0.000 0.000 0.285 72 Q C -0.624 175.461 176.000 0.142 0.000 1.097 72 Q CA -1.034 54.787 55.803 0.030 0.000 0.802 72 Q CB 2.262 30.964 28.738 -0.061 0.000 1.444 72 Q HN 0.743 nan 8.270 nan 0.000 0.429 73 F N -1.571 118.370 119.950 -0.014 0.000 2.631 73 F HA 0.927 5.455 4.527 0.001 0.000 0.308 73 F C -1.665 174.091 175.800 -0.073 0.000 1.097 73 F CA -1.151 56.841 58.000 -0.013 0.000 0.952 73 F CB 1.201 40.210 39.000 0.015 0.000 1.307 73 F HN 0.573 nan 8.300 nan 0.000 0.450 74 A N 1.181 124.071 122.820 0.116 0.000 2.413 74 A HA 0.752 5.072 4.320 -0.000 0.000 0.307 74 A C -0.838 176.763 177.584 0.029 0.000 1.087 74 A CA -0.689 51.289 52.037 -0.098 0.000 0.750 74 A CB 1.576 20.404 19.000 -0.288 0.000 1.296 74 A HN 1.052 nan 8.150 nan 0.000 0.423 75 T N 0.070 114.589 114.554 -0.058 0.000 2.902 75 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 75 T C -0.371 174.316 174.700 -0.022 0.000 1.009 75 T CA -0.209 61.905 62.100 0.024 0.000 1.051 75 T CB 0.769 69.624 68.868 -0.023 0.000 0.999 75 T HN 0.658 nan 8.240 nan 0.000 0.474 76 S N 5.225 121.017 115.700 0.153 0.000 2.640 76 S HA 0.550 5.019 4.470 -0.000 0.000 0.320 76 S C -2.585 172.170 174.600 0.259 0.000 1.097 76 S CA -1.398 56.892 58.200 0.150 0.000 1.092 76 S CB 1.217 64.483 63.200 0.109 0.000 0.988 76 S HN 0.658 nan 8.310 nan 0.000 0.470 77 P HA 0.237 nan 4.420 nan 0.000 0.272 77 P C -2.838 174.377 177.300 -0.141 0.000 1.223 77 P CA -1.501 61.515 63.100 -0.141 0.000 0.784 77 P CB -0.566 31.105 31.700 -0.047 0.000 0.923 78 P HA -0.103 nan 4.420 nan 0.000 0.261 78 P C 0.546 177.845 177.300 -0.002 0.000 1.165 78 P CA 1.060 64.081 63.100 -0.132 0.000 0.759 78 P CB -0.203 31.408 31.700 -0.149 0.000 0.772 79 Q N -1.053 118.743 119.800 -0.006 0.000 2.284 79 Q HA -0.301 4.039 4.340 -0.000 0.000 0.205 79 Q C 0.010 175.979 176.000 -0.052 0.000 0.682 79 Q CA 0.850 56.620 55.803 -0.055 0.000 1.401 79 Q CB -1.850 26.907 28.738 0.031 0.000 1.643 79 Q HN 0.551 nan 8.270 nan 0.000 0.717 80 Y N 0.379 120.662 120.300 -0.028 0.000 2.544 80 Y HA 0.111 4.660 4.550 -0.001 0.000 0.330 80 Y C -0.178 175.771 175.900 0.083 0.000 1.136 80 Y CA -0.194 57.964 58.100 0.098 0.000 1.417 80 Y CB 0.354 38.906 38.460 0.153 0.000 1.229 80 Y HN 0.001 nan 8.280 nan 0.000 0.532 81 W N 6.608 127.659 121.300 -0.416 0.000 2.218 81 W HA 0.417 5.077 4.660 -0.001 0.000 0.326 81 W C -0.289 176.046 176.519 -0.306 0.000 1.276 81 W CA 0.713 57.855 57.345 -0.337 0.000 1.210 81 W CB 0.363 29.653 29.460 -0.283 0.000 1.143 81 W HN 0.776 nan 8.180 nan 0.000 0.563 82 H N -0.975 118.083 119.070 -0.021 0.000 2.904 82 H HA 0.705 5.261 4.556 -0.000 0.000 0.290 82 H C -1.105 174.263 175.328 0.067 0.000 1.437 82 H CA -1.825 54.242 56.048 0.031 0.000 1.147 82 H CB 0.981 30.556 29.762 -0.311 0.000 1.824 82 H HN 0.486 nan 8.280 nan 0.000 0.505 83 R N 0.902 121.571 120.500 0.282 0.000 2.764 83 R HA 0.732 5.072 4.340 -0.000 0.000 0.270 83 R C -1.383 175.099 176.300 0.303 0.000 1.014 83 R CA -0.936 55.369 56.100 0.343 0.000 0.904 83 R CB 2.022 32.538 30.300 0.360 0.000 1.236 83 R HN 0.824 nan 8.270 nan 0.000 0.466 84 I N -2.238 118.506 120.570 0.290 0.000 2.828 84 I HA 0.632 4.802 4.170 -0.000 0.000 0.302 84 I C -1.024 175.193 176.117 0.165 0.000 1.101 84 I CA -1.057 60.353 61.300 0.185 0.000 1.031 84 I CB 2.705 40.769 38.000 0.108 0.000 1.231 84 I HN 0.668 nan 8.210 nan 0.000 0.427 85 E N 4.222 124.494 120.200 0.120 0.000 2.266 85 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 85 E C -1.494 175.138 176.600 0.053 0.000 0.879 85 E CA -0.879 55.599 56.400 0.129 0.000 0.762 85 E CB 3.066 32.903 29.700 0.227 0.000 1.199 85 E HN 0.532 nan 8.360 nan 0.000 0.422 86 L N 0.414 121.682 121.223 0.074 0.000 2.323 86 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 86 L C 0.284 177.202 176.870 0.081 0.000 1.012 86 L CA -1.139 53.745 54.840 0.073 0.000 0.820 86 L CB 1.582 43.729 42.059 0.146 0.000 1.334 86 L HN 0.490 nan 8.230 nan 0.000 0.427 87 S N -1.649 114.096 115.700 0.075 0.000 2.645 87 S HA 0.089 4.559 4.470 -0.000 0.000 0.266 87 S C 0.515 175.160 174.600 0.075 0.000 1.258 87 S CA -0.146 58.093 58.200 0.065 0.000 0.990 87 S CB 1.558 64.790 63.200 0.053 0.000 0.967 87 S HN 0.816 nan 8.310 nan 0.000 0.556 88 D N 0.473 120.909 120.400 0.060 0.000 2.149 88 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 88 D C 1.004 177.339 176.300 0.059 0.000 0.990 88 D CA 1.684 55.718 54.000 0.057 0.000 0.839 88 D CB -0.184 40.642 40.800 0.042 0.000 0.948 88 D HN 0.731 nan 8.370 nan 0.000 0.460 89 D N -0.333 120.099 120.400 0.052 0.000 2.460 89 D HA 0.140 4.780 4.640 -0.000 0.000 0.229 89 D C -0.233 176.102 176.300 0.058 0.000 1.170 89 D CA -0.347 53.679 54.000 0.043 0.000 0.827 89 D CB -0.344 40.472 40.800 0.026 0.000 0.973 89 D HN 0.178 nan 8.370 nan 0.000 0.496 90 A N 0.475 123.355 122.820 0.101 0.000 2.409 90 A HA 0.370 4.690 4.320 -0.000 0.000 0.262 90 A C -0.020 177.682 177.584 0.197 0.000 1.113 90 A CA -0.368 51.766 52.037 0.162 0.000 0.790 90 A CB 0.477 19.604 19.000 0.211 0.000 1.046 90 A HN 0.340 nan 8.150 nan 0.000 0.496 91 Q N 1.857 121.764 119.800 0.178 0.000 2.274 91 Q HA 0.647 4.987 4.340 -0.000 0.000 0.268 91 Q C -1.458 174.681 176.000 0.233 0.000 1.015 91 Q CA -0.527 55.312 55.803 0.059 0.000 0.775 91 Q CB 1.129 29.730 28.738 -0.229 0.000 1.256 91 Q HN 0.865 nan 8.270 nan 0.000 0.442 92 F N 1.417 121.491 119.950 0.206 0.000 2.745 92 F HA 0.696 5.223 4.527 0.001 0.000 0.316 92 F C -1.481 174.542 175.800 0.372 0.000 1.155 92 F CA -0.977 57.201 58.000 0.297 0.000 0.937 92 F CB 1.268 40.410 39.000 0.237 0.000 1.361 92 F HN 0.550 nan 8.300 nan 0.000 0.472 93 N N 0.320 119.167 118.700 0.245 0.000 2.853 93 N HA 0.600 5.340 4.740 -0.000 0.000 0.258 93 N C -2.071 173.542 175.510 0.171 0.000 1.444 93 N CA -0.640 52.376 53.050 -0.056 0.000 0.837 93 N CB 2.578 40.874 38.487 -0.318 0.000 1.489 93 N HN 0.825 nan 8.380 nan 0.000 0.529 94 I N 0.717 121.307 120.570 0.033 0.000 2.533 94 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 94 I C -1.061 174.896 176.117 -0.266 0.000 1.056 94 I CA -0.877 60.398 61.300 -0.042 0.000 1.057 94 I CB 2.003 39.978 38.000 -0.041 0.000 1.240 94 I HN 0.359 nan 8.210 nan 0.000 0.423 95 N N 5.517 124.062 118.700 -0.260 0.000 2.400 95 N HA 0.482 5.221 4.740 -0.000 0.000 0.288 95 N C -1.239 174.079 175.510 -0.320 0.000 1.024 95 N CA -0.362 52.522 53.050 -0.277 0.000 0.894 95 N CB 1.702 40.066 38.487 -0.206 0.000 1.173 95 N HN 0.285 nan 8.380 nan 0.000 0.487 96 F N 1.276 121.215 119.950 -0.019 0.000 2.404 96 F HA 0.390 4.917 4.527 -0.000 0.000 0.354 96 F C -0.017 175.793 175.800 0.017 0.000 1.122 96 F CA -0.712 57.356 58.000 0.113 0.000 1.080 96 F CB 0.668 39.722 39.000 0.090 0.000 1.131 96 F HN 0.316 nan 8.300 nan 0.000 0.471 97 W N 2.060 123.587 121.300 0.378 0.000 2.512 97 W HA 0.691 5.351 4.660 0.000 0.000 0.335 97 W C 0.186 176.918 176.519 0.356 0.000 1.088 97 W CA -0.455 57.120 57.345 0.383 0.000 1.236 97 W CB 1.783 31.541 29.460 0.497 0.000 1.307 97 W HN 0.412 nan 8.180 nan 0.000 0.567 98 S N 0.467 116.317 115.700 0.250 0.000 2.636 98 S HA 0.282 4.752 4.470 -0.000 0.000 0.268 98 S C -1.423 172.550 174.600 -1.045 0.000 1.159 98 S CA -0.676 57.202 58.200 -0.538 0.000 0.815 98 S CB 1.124 64.164 63.200 -0.267 0.000 1.130 98 S HN 0.459 nan 8.310 nan 0.000 0.471 99 D N 0.000 119.551 120.400 -1.414 0.000 6.856 99 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 99 D CA 0.000 53.413 54.000 -0.978 0.000 0.868 99 D CB 0.000 40.382 40.800 -0.696 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683