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 3kih_1_D DATA FIRST_RESID 3 DATA SEQUENCE GWSNFKFLFL SPGGELYGVL NDKIYKGTPP THDNDNWLGR AKKIGDGGWN DATA SEQUENCE QFQFLFFDPN GYLYAVSKDK LYKAPPPQSD TDNWIARATE I 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 3 G C 0.000 174.933 174.900 0.056 0.000 0.946 3 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 4 W N 1.885 123.286 121.300 0.169 0.000 2.290 4 W HA -0.075 4.579 4.660 -0.010 0.000 0.311 4 W C 2.789 179.438 176.519 0.216 0.000 1.238 4 W CA 1.904 59.328 57.345 0.131 0.000 1.255 4 W CB -0.392 29.026 29.460 -0.069 0.000 1.145 4 W HN 0.270 nan 8.180 nan 0.000 0.506 5 S N -0.269 115.631 115.700 0.334 0.000 2.500 5 S HA -0.154 4.310 4.470 -0.009 0.000 0.239 5 S C 1.024 175.736 174.600 0.186 0.000 0.989 5 S CA 1.297 59.628 58.200 0.218 0.000 0.951 5 S CB -0.593 62.688 63.200 0.135 0.000 0.759 5 S HN 0.455 nan 8.310 nan 0.000 0.523 6 N N -0.114 118.704 118.700 0.196 0.000 2.463 6 N HA 0.114 4.848 4.740 -0.009 0.000 0.181 6 N C -0.278 175.261 175.510 0.047 0.000 1.078 6 N CA 0.105 53.196 53.050 0.067 0.000 0.902 6 N CB 0.052 38.511 38.487 -0.046 0.000 0.970 6 N HN 0.236 nan 8.380 nan 0.000 0.451 7 F N 1.388 121.378 119.950 0.067 0.000 2.459 7 F HA 0.112 4.633 4.527 -0.010 0.000 0.346 7 F C 1.697 177.515 175.800 0.031 0.000 1.128 7 F CA 0.025 58.084 58.000 0.098 0.000 1.268 7 F CB 0.867 39.973 39.000 0.178 0.000 1.161 7 F HN -0.196 nan 8.300 nan 0.000 0.583 8 K N 1.228 121.706 120.400 0.130 0.000 2.244 8 K HA 0.161 4.476 4.320 -0.009 0.000 0.200 8 K C -0.538 175.827 176.600 -0.393 0.000 1.052 8 K CA 0.701 56.856 56.287 -0.219 0.000 0.980 8 K CB 0.302 32.573 32.500 -0.382 0.000 0.838 8 K HN 0.388 nan 8.250 nan 0.000 0.481 9 F N 0.409 120.585 119.950 0.375 0.000 2.551 9 F HA 0.476 4.999 4.527 -0.008 0.000 0.316 9 F C -0.866 175.255 175.800 0.536 0.000 1.089 9 F CA -1.127 57.128 58.000 0.424 0.000 0.915 9 F CB 1.882 41.145 39.000 0.438 0.000 1.186 9 F HN -0.240 nan 8.300 nan 0.000 0.456 10 L N 5.415 127.064 121.223 0.708 0.000 2.680 10 L HA 0.605 4.939 4.340 -0.009 0.000 0.260 10 L C -1.783 175.333 176.870 0.411 0.000 0.975 10 L CA -0.354 54.713 54.840 0.379 0.000 0.920 10 L CB 0.838 42.938 42.059 0.068 0.000 1.234 10 L HN 0.479 nan 8.230 nan 0.000 0.429 11 F N 2.757 122.798 119.950 0.152 0.000 2.662 11 F HA 0.762 5.284 4.527 -0.007 0.000 0.312 11 F C -1.862 174.062 175.800 0.208 0.000 1.113 11 F CA -1.396 56.703 58.000 0.165 0.000 0.951 11 F CB 1.319 40.449 39.000 0.216 0.000 1.344 11 F HN 0.138 nan 8.300 nan 0.000 0.462 12 L N 2.550 123.926 121.223 0.255 0.000 2.307 12 L HA 0.562 4.896 4.340 -0.009 0.000 0.284 12 L C 0.271 177.250 176.870 0.182 0.000 1.023 12 L CA -0.932 53.994 54.840 0.144 0.000 0.810 12 L CB 2.059 44.160 42.059 0.069 0.000 1.231 12 L HN 0.967 nan 8.230 nan 0.000 0.423 13 S N 3.111 118.819 115.700 0.015 0.000 2.584 13 S HA 0.237 4.701 4.470 -0.009 0.000 0.270 13 S C -1.553 172.892 174.600 -0.258 0.000 1.346 13 S CA -1.003 56.886 58.200 -0.518 0.000 1.018 13 S CB 0.717 63.486 63.200 -0.718 0.000 0.899 13 S HN 0.509 nan 8.310 nan 0.000 0.542 14 P HA -0.014 nan 4.420 nan 0.000 0.221 14 P C 1.323 178.567 177.300 -0.093 0.000 1.145 14 P CA 1.558 64.591 63.100 -0.113 0.000 0.795 14 P CB -0.564 31.085 31.700 -0.084 0.000 0.775 15 G N -1.228 107.494 108.800 -0.130 0.000 2.683 15 G HA2 0.246 4.200 3.960 -0.009 0.000 0.213 15 G HA3 0.246 4.200 3.960 -0.009 0.000 0.213 15 G C 1.169 176.043 174.900 -0.044 0.000 1.142 15 G CA 0.649 45.705 45.100 -0.074 0.000 0.793 15 G HN 0.440 nan 8.290 nan 0.000 0.534 16 G N -0.516 108.258 108.800 -0.043 0.000 2.229 16 G HA2 -0.184 3.770 3.960 -0.009 0.000 0.189 16 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.189 16 G C 0.061 174.961 174.900 -0.000 0.000 1.000 16 G CA -0.127 44.963 45.100 -0.018 0.000 0.663 16 G HN 0.461 nan 8.290 nan 0.000 0.493 17 E N 0.510 120.719 120.200 0.014 0.000 2.316 17 E HA 0.422 4.766 4.350 -0.009 0.000 0.275 17 E C -0.179 176.462 176.600 0.068 0.000 1.029 17 E CA -0.550 55.871 56.400 0.034 0.000 0.871 17 E CB 2.073 31.776 29.700 0.004 0.000 1.022 17 E HN 0.261 nan 8.360 nan 0.000 0.418 18 L N 3.990 125.226 121.223 0.021 0.000 2.349 18 L HA 0.202 4.536 4.340 -0.009 0.000 0.275 18 L C -1.347 175.487 176.870 -0.061 0.000 1.115 18 L CA 0.025 54.827 54.840 -0.064 0.000 0.820 18 L CB 0.105 42.002 42.059 -0.270 0.000 1.135 18 L HN 0.359 nan 8.230 nan 0.000 0.445 19 Y N 2.953 123.076 120.300 -0.294 0.000 2.409 19 Y HA 0.741 5.288 4.550 -0.006 0.000 0.343 19 Y C 0.503 176.244 175.900 -0.264 0.000 0.973 19 Y CA -0.437 57.471 58.100 -0.320 0.000 1.064 19 Y CB 2.406 40.356 38.460 -0.848 0.000 1.207 19 Y HN 0.680 nan 8.280 nan 0.000 0.452 20 G N 1.355 110.350 108.800 0.324 0.000 2.701 20 G HA2 0.535 4.490 3.960 -0.009 0.000 0.300 20 G HA3 0.535 4.490 3.960 -0.009 0.000 0.300 20 G C -2.074 173.271 174.900 0.742 0.000 1.410 20 G CA -0.687 44.767 45.100 0.590 0.000 1.014 20 G HN 0.425 nan 8.290 nan 0.000 0.509 21 V N 2.484 122.853 119.914 0.757 0.000 2.364 21 V HA 0.502 4.616 4.120 -0.009 0.000 0.272 21 V C -0.407 175.870 176.094 0.304 0.000 1.036 21 V CA -0.572 62.055 62.300 0.545 0.000 0.880 21 V CB 1.055 33.289 31.823 0.685 0.000 0.991 21 V HN 0.630 nan 8.190 nan 0.000 0.460 22 L N 5.910 127.215 121.223 0.136 0.000 2.372 22 L HA 0.623 4.958 4.340 -0.009 0.000 0.274 22 L C 0.122 177.008 176.870 0.027 0.000 0.988 22 L CA 0.108 54.829 54.840 -0.198 0.000 0.833 22 L CB 1.258 42.924 42.059 -0.655 0.000 1.236 22 L HN 0.661 nan 8.230 nan 0.000 0.410 23 N N 4.286 122.983 118.700 -0.005 0.000 2.671 23 N HA -0.261 4.474 4.740 -0.009 0.000 0.261 23 N C 0.462 176.026 175.510 0.091 0.000 1.053 23 N CA 1.283 54.352 53.050 0.030 0.000 0.732 23 N CB -0.740 37.744 38.487 -0.004 0.000 0.887 23 N HN 0.992 nan 8.380 nan 0.000 0.546 24 D N -2.037 118.444 120.400 0.135 0.000 2.880 24 D HA -0.226 4.408 4.640 -0.009 0.000 0.198 24 D C -0.329 176.142 176.300 0.285 0.000 1.059 24 D CA 2.136 56.250 54.000 0.190 0.000 1.019 24 D CB -0.303 40.562 40.800 0.108 0.000 1.112 24 D HN 0.682 nan 8.370 nan 0.000 0.424 25 K N 0.188 120.700 120.400 0.187 0.000 2.123 25 K HA 0.711 5.026 4.320 -0.009 0.000 0.248 25 K C -0.207 176.319 176.600 -0.122 0.000 0.969 25 K CA -0.718 55.582 56.287 0.022 0.000 0.882 25 K CB 2.124 34.566 32.500 -0.097 0.000 1.080 25 K HN 0.198 nan 8.250 nan 0.000 0.441 26 I N 1.600 121.850 120.570 -0.533 0.000 2.689 26 I HA 0.460 4.624 4.170 -0.009 0.000 0.299 26 I C -1.617 174.158 176.117 -0.570 0.000 1.059 26 I CA -0.866 60.142 61.300 -0.485 0.000 1.055 26 I CB 1.175 38.584 38.000 -0.984 0.000 1.243 26 I HN 0.572 nan 8.210 nan 0.000 0.425 27 Y N 4.729 125.023 120.300 -0.011 0.000 2.562 27 Y HA 0.540 5.085 4.550 -0.010 0.000 0.345 27 Y C -0.796 175.092 175.900 -0.019 0.000 1.045 27 Y CA -0.873 57.216 58.100 -0.019 0.000 1.028 27 Y CB 1.857 40.339 38.460 0.035 0.000 1.297 27 Y HN 0.431 nan 8.280 nan 0.000 0.463 28 K N 0.164 120.540 120.400 -0.039 0.000 2.509 28 K HA 0.996 5.310 4.320 -0.009 0.000 0.266 28 K C -0.889 175.635 176.600 -0.127 0.000 0.987 28 K CA -1.046 55.121 56.287 -0.199 0.000 0.868 28 K CB 2.810 34.839 32.500 -0.785 0.000 1.421 28 K HN 1.008 nan 8.250 nan 0.000 0.444 29 G N 0.199 109.012 108.800 0.021 0.000 2.358 29 G HA2 0.251 4.205 3.960 -0.009 0.000 0.301 29 G HA3 0.251 4.205 3.960 -0.009 0.000 0.301 29 G C -0.949 174.113 174.900 0.269 0.000 1.539 29 G CA -0.442 44.682 45.100 0.041 0.000 0.893 29 G HN 0.924 nan 8.290 nan 0.000 0.636 30 T N 0.448 115.097 114.554 0.158 0.000 2.946 30 T HA 0.480 4.824 4.350 -0.009 0.000 0.311 30 T C -2.021 172.837 174.700 0.263 0.000 1.063 30 T CA -0.575 61.617 62.100 0.154 0.000 1.139 30 T CB 0.886 69.806 68.868 0.086 0.000 0.994 30 T HN 0.331 nan 8.240 nan 0.000 0.547 31 P HA 0.216 nan 4.420 nan 0.000 0.268 31 P C -2.426 174.947 177.300 0.122 0.000 1.208 31 P CA -1.264 61.861 63.100 0.041 0.000 0.777 31 P CB -0.798 30.871 31.700 -0.052 0.000 0.875 32 P HA -0.023 nan 4.420 nan 0.000 0.262 32 P C 0.888 178.247 177.300 0.098 0.000 1.182 32 P CA 0.522 63.714 63.100 0.152 0.000 0.761 32 P CB -0.022 31.738 31.700 0.100 0.000 0.795 33 T N -0.254 114.405 114.554 0.176 0.000 3.067 33 T HA 0.066 4.411 4.350 -0.009 0.000 0.257 33 T C 0.492 175.354 174.700 0.270 0.000 1.105 33 T CA 0.477 62.699 62.100 0.203 0.000 1.104 33 T CB -0.706 68.299 68.868 0.228 0.000 0.925 33 T HN 0.713 nan 8.240 nan 0.000 0.498 34 H N -1.606 117.489 119.070 0.041 0.000 2.902 34 H HA 0.436 4.987 4.556 -0.010 0.000 0.297 34 H C -0.086 175.271 175.328 0.048 0.000 1.406 34 H CA -0.506 55.561 56.048 0.032 0.000 1.134 34 H CB 0.246 30.025 29.762 0.028 0.000 1.833 34 H HN -0.062 nan 8.280 nan 0.000 0.527 35 D N -0.195 120.204 120.400 -0.001 0.000 2.310 35 D HA -0.156 4.479 4.640 -0.009 0.000 0.212 35 D C 0.555 176.802 176.300 -0.089 0.000 0.965 35 D CA 0.929 54.913 54.000 -0.027 0.000 0.879 35 D CB -0.067 40.751 40.800 0.030 0.000 0.921 35 D HN 0.657 nan 8.370 nan 0.000 0.510 36 N N 0.070 118.621 118.700 -0.248 0.000 2.415 36 N HA -0.084 4.650 4.740 -0.009 0.000 0.174 36 N C -0.057 175.273 175.510 -0.301 0.000 1.048 36 N CA -0.302 52.634 53.050 -0.190 0.000 0.895 36 N CB 0.369 38.876 38.487 0.033 0.000 1.036 36 N HN -0.072 nan 8.380 nan 0.000 0.449 37 D N 1.090 121.098 120.400 -0.654 0.000 2.450 37 D HA -0.083 4.551 4.640 -0.009 0.000 0.247 37 D C -0.619 175.653 176.300 -0.047 0.000 1.162 37 D CA 0.274 54.078 54.000 -0.327 0.000 0.879 37 D CB 0.318 40.946 40.800 -0.286 0.000 1.163 37 D HN 0.124 nan 8.370 nan 0.000 0.472 38 N N 4.245 122.943 118.700 -0.003 0.000 2.645 38 N HA 0.054 4.789 4.740 -0.009 0.000 0.233 38 N C 0.424 175.964 175.510 0.049 0.000 1.058 38 N CA -0.585 52.477 53.050 0.019 0.000 0.942 38 N CB -0.096 38.374 38.487 -0.028 0.000 1.210 38 N HN 0.590 nan 8.380 nan 0.000 0.512 39 W N 4.630 125.914 121.300 -0.026 0.000 2.338 39 W HA -0.089 4.565 4.660 -0.010 0.000 0.304 39 W C 1.291 177.768 176.519 -0.071 0.000 1.212 39 W CA 1.111 58.460 57.345 0.007 0.000 1.264 39 W CB -0.104 29.466 29.460 0.183 0.000 1.142 39 W HN 0.534 nan 8.180 nan 0.000 0.512 40 L N 0.365 121.508 121.223 -0.134 0.000 2.046 40 L HA -0.100 4.234 4.340 -0.009 0.000 0.208 40 L C 2.559 179.199 176.870 -0.383 0.000 1.077 40 L CA 1.783 56.386 54.840 -0.394 0.000 0.747 40 L CB -1.440 40.464 42.059 -0.259 0.000 0.896 40 L HN 0.242 nan 8.230 nan 0.000 0.432 41 G N 0.717 109.376 108.800 -0.236 0.000 2.513 41 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.219 41 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.219 41 G C 1.495 176.280 174.900 -0.191 0.000 1.160 41 G CA 1.210 46.206 45.100 -0.174 0.000 0.767 41 G HN 0.542 nan 8.290 nan 0.000 0.571 42 R N 0.064 120.417 120.500 -0.245 0.000 2.290 42 R HA 0.606 4.941 4.340 -0.009 0.000 0.197 42 R C 1.272 177.379 176.300 -0.321 0.000 0.913 42 R CA 0.416 56.382 56.100 -0.224 0.000 1.040 42 R CB -0.052 30.152 30.300 -0.159 0.000 0.992 42 R HN 0.248 nan 8.270 nan 0.000 0.500 43 A N 2.510 124.998 122.820 -0.554 0.000 2.531 43 A HA 0.027 4.341 4.320 -0.009 0.000 0.236 43 A C -0.253 177.162 177.584 -0.281 0.000 1.062 43 A CA -0.074 51.566 52.037 -0.662 0.000 0.760 43 A CB 0.186 18.422 19.000 -1.274 0.000 0.995 43 A HN 0.329 nan 8.150 nan 0.000 0.501 44 K N 2.258 122.536 120.400 -0.204 0.000 2.285 44 K HA 0.187 4.501 4.320 -0.009 0.000 0.286 44 K C 0.003 176.564 176.600 -0.066 0.000 1.072 44 K CA -0.307 55.917 56.287 -0.105 0.000 0.913 44 K CB 0.339 32.776 32.500 -0.104 0.000 1.067 44 K HN 0.634 nan 8.250 nan 0.000 0.479 45 K N 5.018 125.393 120.400 -0.042 0.000 2.447 45 K HA 0.008 4.322 4.320 -0.009 0.000 0.281 45 K C 0.620 177.107 176.600 -0.187 0.000 1.031 45 K CA 0.221 56.382 56.287 -0.209 0.000 1.019 45 K CB 0.235 32.611 32.500 -0.205 0.000 0.918 45 K HN 0.715 nan 8.250 nan 0.000 0.476 46 I N 0.531 120.950 120.570 -0.251 0.000 4.147 46 I HA 0.425 4.589 4.170 -0.009 0.000 0.329 46 I C 0.333 176.369 176.117 -0.134 0.000 1.424 46 I CA -0.732 60.480 61.300 -0.146 0.000 1.127 46 I CB 1.193 39.128 38.000 -0.108 0.000 1.128 46 I HN 0.511 nan 8.210 nan 0.000 0.417 47 G N 0.690 109.368 108.800 -0.204 0.000 2.752 47 G HA2 0.276 4.231 3.960 -0.009 0.000 0.298 47 G HA3 0.276 4.231 3.960 -0.009 0.000 0.298 47 G C -1.420 173.478 174.900 -0.003 0.000 1.434 47 G CA -0.201 44.921 45.100 0.037 0.000 1.004 47 G HN 0.014 nan 8.290 nan 0.000 0.560 48 D N 0.158 120.644 120.400 0.143 0.000 2.469 48 D HA 0.393 5.027 4.640 -0.009 0.000 0.213 48 D C 0.870 177.252 176.300 0.138 0.000 1.135 48 D CA 0.751 54.794 54.000 0.071 0.000 0.834 48 D CB 0.700 41.522 40.800 0.038 0.000 1.009 48 D HN 0.857 nan 8.370 nan 0.000 0.507 49 G N -2.115 106.834 108.800 0.249 0.000 2.667 49 G HA2 0.462 4.416 3.960 -0.009 0.000 0.294 49 G HA3 0.462 4.416 3.960 -0.009 0.000 0.294 49 G C 0.362 175.303 174.900 0.068 0.000 1.467 49 G CA -0.158 45.040 45.100 0.164 0.000 0.852 49 G HN 0.427 nan 8.290 nan 0.000 0.521 50 G N -1.062 107.722 108.800 -0.028 0.000 2.137 50 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.237 50 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.237 50 G C 0.666 175.301 174.900 -0.441 0.000 1.002 50 G CA 0.936 45.881 45.100 -0.258 0.000 0.702 50 G HN 0.826 nan 8.290 nan 0.000 0.515 51 W N -0.027 121.280 121.300 0.011 0.000 2.996 51 W HA 0.255 4.909 4.660 -0.011 0.000 0.270 51 W C 1.958 178.563 176.519 0.144 0.000 1.280 51 W CA 0.443 57.868 57.345 0.133 0.000 1.549 51 W CB -0.176 29.427 29.460 0.238 0.000 1.079 51 W HN 0.338 nan 8.180 nan 0.000 0.629 52 N N 1.087 119.909 118.700 0.203 0.000 2.364 52 N HA -0.238 4.497 4.740 -0.009 0.000 0.183 52 N C 1.889 177.409 175.510 0.016 0.000 1.022 52 N CA 1.308 54.434 53.050 0.127 0.000 0.883 52 N CB -0.178 38.343 38.487 0.056 0.000 0.965 52 N HN 0.406 nan 8.380 nan 0.000 0.438 53 Q N 0.368 120.037 119.800 -0.219 0.000 2.291 53 Q HA -0.102 4.233 4.340 -0.009 0.000 0.206 53 Q C -0.264 175.592 176.000 -0.239 0.000 0.976 53 Q CA 0.735 56.333 55.803 -0.341 0.000 0.875 53 Q CB -0.166 28.224 28.738 -0.579 0.000 0.927 53 Q HN 0.170 nan 8.270 nan 0.000 0.450 54 F N 2.347 122.416 119.950 0.198 0.000 2.389 54 F HA 0.124 4.646 4.527 -0.009 0.000 0.337 54 F C 1.400 177.406 175.800 0.344 0.000 1.112 54 F CA -0.673 57.458 58.000 0.219 0.000 1.192 54 F CB 0.965 40.020 39.000 0.092 0.000 1.185 54 F HN 0.045 nan 8.300 nan 0.000 0.552 55 Q N 1.199 121.237 119.800 0.396 0.000 2.396 55 Q HA 0.216 4.550 4.340 -0.009 0.000 0.209 55 Q C -0.653 175.214 176.000 -0.222 0.000 0.906 55 Q CA 0.654 56.493 55.803 0.061 0.000 0.927 55 Q CB 0.450 29.090 28.738 -0.164 0.000 1.069 55 Q HN 0.485 nan 8.270 nan 0.000 0.523 56 F N 0.419 120.586 119.950 0.362 0.000 2.591 56 F HA 0.567 5.093 4.527 -0.002 0.000 0.309 56 F C -0.990 174.669 175.800 -0.235 0.000 1.098 56 F CA -1.250 56.883 58.000 0.220 0.000 0.937 56 F CB 2.140 41.351 39.000 0.352 0.000 1.250 56 F HN -0.173 nan 8.300 nan 0.000 0.447 57 L N 5.115 126.143 121.223 -0.325 0.000 2.611 57 L HA 0.641 4.976 4.340 -0.009 0.000 0.263 57 L C -1.726 174.595 176.870 -0.916 0.000 0.969 57 L CA -0.480 53.840 54.840 -0.866 0.000 0.894 57 L CB 0.940 42.127 42.059 -1.453 0.000 1.229 57 L HN 0.469 nan 8.230 nan 0.000 0.416 58 F N 1.966 121.509 119.950 -0.679 0.000 2.645 58 F HA 0.734 5.251 4.527 -0.017 0.000 0.310 58 F C -1.394 174.268 175.800 -0.231 0.000 1.102 58 F CA -1.359 56.332 58.000 -0.515 0.000 0.952 58 F CB 0.919 39.756 39.000 -0.271 0.000 1.326 58 F HN 0.103 nan 8.300 nan 0.000 0.456 59 F N 1.477 121.555 119.950 0.213 0.000 2.377 59 F HA 0.418 4.938 4.527 -0.011 0.000 0.328 59 F C 0.336 176.322 175.800 0.309 0.000 1.094 59 F CA -0.259 57.891 58.000 0.251 0.000 1.093 59 F CB 1.086 40.205 39.000 0.199 0.000 1.214 59 F HN 0.674 nan 8.300 nan 0.000 0.518 60 D N 1.893 122.663 120.400 0.616 0.000 2.432 60 D HA 0.324 4.958 4.640 -0.009 0.000 0.258 60 D C -2.202 174.288 176.300 0.316 0.000 1.146 60 D CA -2.043 52.211 54.000 0.423 0.000 1.015 60 D CB -0.037 41.046 40.800 0.471 0.000 1.107 60 D HN 0.105 nan 8.370 nan 0.000 0.529 61 P HA -0.154 nan 4.420 nan 0.000 0.217 61 P C 0.204 177.573 177.300 0.115 0.000 1.151 61 P CA 1.525 64.704 63.100 0.133 0.000 0.849 61 P CB -0.121 31.644 31.700 0.110 0.000 0.787 62 N N -1.818 116.985 118.700 0.170 0.000 2.434 62 N HA 0.155 4.889 4.740 -0.009 0.000 0.196 62 N C 0.963 176.491 175.510 0.030 0.000 1.183 62 N CA 0.487 53.603 53.050 0.111 0.000 0.849 62 N CB -0.183 38.409 38.487 0.175 0.000 0.992 62 N HN 0.093 nan 8.380 nan 0.000 0.460 63 G N 0.143 109.002 108.800 0.099 0.000 2.148 63 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.254 63 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.254 63 G C -0.320 174.761 174.900 0.301 0.000 0.981 63 G CA -0.193 44.957 45.100 0.084 0.000 0.670 63 G HN 0.315 nan 8.290 nan 0.000 0.528 64 Y N -0.963 119.536 120.300 0.332 0.000 2.346 64 Y HA 0.549 5.099 4.550 0.001 0.000 0.330 64 Y C 0.628 176.659 175.900 0.218 0.000 1.178 64 Y CA -0.515 57.709 58.100 0.207 0.000 1.331 64 Y CB 1.173 39.647 38.460 0.023 0.000 1.253 64 Y HN 0.267 nan 8.280 nan 0.000 0.529 65 L N 4.484 125.814 121.223 0.180 0.000 2.322 65 L HA 0.509 4.844 4.340 -0.009 0.000 0.281 65 L C -1.829 174.963 176.870 -0.130 0.000 1.014 65 L CA -0.937 53.790 54.840 -0.188 0.000 0.815 65 L CB 0.366 42.163 42.059 -0.436 0.000 1.247 65 L HN 0.401 nan 8.230 nan 0.000 0.421 66 Y N 3.655 123.652 120.300 -0.505 0.000 2.446 66 Y HA 0.830 5.369 4.550 -0.019 0.000 0.338 66 Y C 0.191 175.697 175.900 -0.656 0.000 1.055 66 Y CA -0.619 57.157 58.100 -0.540 0.000 1.101 66 Y CB 2.015 39.903 38.460 -0.952 0.000 1.221 66 Y HN 0.767 nan 8.280 nan 0.000 0.460 67 A N 1.784 124.518 122.820 -0.144 0.000 2.422 67 A HA 0.784 5.099 4.320 -0.009 0.000 0.302 67 A C -1.770 175.877 177.584 0.106 0.000 1.041 67 A CA -0.704 51.124 52.037 -0.347 0.000 0.708 67 A CB 1.043 19.445 19.000 -0.997 0.000 1.257 67 A HN 0.488 nan 8.150 nan 0.000 0.414 68 V N 1.359 121.435 119.914 0.270 0.000 2.435 68 V HA 0.803 4.917 4.120 -0.009 0.000 0.290 68 V C 0.221 176.677 176.094 0.604 0.000 1.030 68 V CA -0.292 62.293 62.300 0.475 0.000 0.881 68 V CB 1.573 33.740 31.823 0.572 0.000 0.983 68 V HN 0.956 nan 8.190 nan 0.000 0.445 69 S N 3.497 119.518 115.700 0.535 0.000 2.603 69 S HA 0.446 4.911 4.470 -0.009 0.000 0.274 69 S C -0.515 174.256 174.600 0.286 0.000 1.168 69 S CA -0.876 57.561 58.200 0.396 0.000 0.963 69 S CB 0.761 64.189 63.200 0.379 0.000 1.078 69 S HN 0.761 nan 8.310 nan 0.000 0.477 70 K N 3.611 124.121 120.400 0.182 0.000 4.166 70 K HA -0.203 4.112 4.320 -0.009 0.000 0.276 70 K C -0.142 176.541 176.600 0.139 0.000 0.808 70 K CA 1.015 57.383 56.287 0.134 0.000 0.717 70 K CB -1.179 31.378 32.500 0.095 0.000 1.774 70 K HN 0.768 nan 8.250 nan 0.000 0.427 71 D N -1.645 118.844 120.400 0.148 0.000 3.006 71 D HA -0.194 4.440 4.640 -0.009 0.000 0.208 71 D C -0.393 175.956 176.300 0.082 0.000 1.116 71 D CA 1.580 55.646 54.000 0.110 0.000 0.998 71 D CB -0.268 40.577 40.800 0.074 0.000 1.124 71 D HN 0.521 nan 8.370 nan 0.000 0.413 72 K N 0.082 120.548 120.400 0.110 0.000 2.159 72 K HA 0.524 4.838 4.320 -0.009 0.000 0.266 72 K C -0.280 176.327 176.600 0.011 0.000 0.975 72 K CA -0.761 55.518 56.287 -0.013 0.000 0.865 72 K CB 1.991 34.447 32.500 -0.074 0.000 1.087 72 K HN -0.067 nan 8.250 nan 0.000 0.446 73 L N 3.681 124.825 121.223 -0.130 0.000 2.309 73 L HA 0.428 4.762 4.340 -0.009 0.000 0.282 73 L C -1.655 175.053 176.870 -0.269 0.000 1.036 73 L CA -0.227 54.594 54.840 -0.032 0.000 0.806 73 L CB 0.546 42.630 42.059 0.042 0.000 1.220 73 L HN 0.492 nan 8.230 nan 0.000 0.429 74 Y N 4.191 124.491 120.300 0.001 0.000 2.364 74 Y HA 0.568 5.117 4.550 -0.002 0.000 0.340 74 Y C -0.112 175.683 175.900 -0.175 0.000 0.975 74 Y CA -0.518 57.511 58.100 -0.118 0.000 1.089 74 Y CB 1.772 40.157 38.460 -0.125 0.000 1.192 74 Y HN 0.508 nan 8.280 nan 0.000 0.454 75 K N 2.270 122.542 120.400 -0.213 0.000 2.375 75 K HA 0.947 5.261 4.320 -0.009 0.000 0.249 75 K C -1.541 174.892 176.600 -0.278 0.000 0.942 75 K CA -0.669 55.391 56.287 -0.378 0.000 0.806 75 K CB 1.736 33.883 32.500 -0.590 0.000 1.227 75 K HN 0.823 nan 8.250 nan 0.000 0.430 76 A N 3.460 126.264 122.820 -0.027 0.000 2.549 76 A HA 0.360 4.675 4.320 -0.009 0.000 0.297 76 A C -3.093 174.770 177.584 0.465 0.000 0.983 76 A CA -1.114 51.006 52.037 0.139 0.000 0.654 76 A CB 0.721 19.551 19.000 -0.284 0.000 1.319 76 A HN 0.478 nan 8.150 nan 0.000 0.428 77 P HA 0.321 nan 4.420 nan 0.000 0.269 77 P C -2.445 175.125 177.300 0.449 0.000 1.215 77 P CA -0.597 62.663 63.100 0.266 0.000 0.780 77 P CB -0.104 31.655 31.700 0.100 0.000 0.898 78 P HA 0.163 nan 4.420 nan 0.000 0.272 78 P C -2.462 175.012 177.300 0.290 0.000 1.240 78 P CA -1.623 61.614 63.100 0.229 0.000 0.791 78 P CB -0.927 30.908 31.700 0.224 0.000 0.978 79 P HA 0.082 nan 4.420 nan 0.000 0.272 79 P C 0.157 177.568 177.300 0.185 0.000 1.230 79 P CA 0.263 63.528 63.100 0.275 0.000 0.788 79 P CB 0.685 32.520 31.700 0.225 0.000 0.949 80 Q N -0.587 119.311 119.800 0.163 0.000 2.211 80 Q HA 0.181 4.515 4.340 -0.009 0.000 0.242 80 Q C 0.498 176.536 176.000 0.063 0.000 0.825 80 Q CA 0.409 56.278 55.803 0.110 0.000 0.951 80 Q CB 0.676 29.478 28.738 0.108 0.000 1.130 80 Q HN 0.720 nan 8.270 nan 0.000 0.496 81 S N -1.446 114.294 115.700 0.068 0.000 2.627 81 S HA 0.181 4.645 4.470 -0.009 0.000 0.268 81 S C -0.063 174.569 174.600 0.055 0.000 1.130 81 S CA -0.553 57.669 58.200 0.036 0.000 0.819 81 S CB 0.653 63.874 63.200 0.035 0.000 1.100 81 S HN -0.135 nan 8.310 nan 0.000 0.465 82 D N 1.448 121.863 120.400 0.025 0.000 2.286 82 D HA -0.156 4.478 4.640 -0.009 0.000 0.195 82 D C 1.647 177.990 176.300 0.073 0.000 1.012 82 D CA 2.553 56.575 54.000 0.037 0.000 0.901 82 D CB -0.246 40.565 40.800 0.018 0.000 0.903 82 D HN 0.856 nan 8.370 nan 0.000 0.451 83 T N -3.399 111.199 114.554 0.074 0.000 3.040 83 T HA 0.054 4.398 4.350 -0.009 0.000 0.266 83 T C 0.291 175.047 174.700 0.093 0.000 1.005 83 T CA -0.551 61.593 62.100 0.073 0.000 0.906 83 T CB 0.680 69.578 68.868 0.050 0.000 1.082 83 T HN -0.247 nan 8.240 nan 0.000 0.531 84 D N 3.179 123.655 120.400 0.127 0.000 2.374 84 D HA 0.140 4.774 4.640 -0.009 0.000 0.240 84 D C -0.262 176.168 176.300 0.217 0.000 1.229 84 D CA -0.248 53.852 54.000 0.166 0.000 0.895 84 D CB 0.124 41.045 40.800 0.201 0.000 1.046 84 D HN 0.152 nan 8.370 nan 0.000 0.498 85 N N 4.210 123.006 118.700 0.159 0.000 2.549 85 N HA -0.065 4.669 4.740 -0.009 0.000 0.267 85 N C 0.850 176.469 175.510 0.182 0.000 1.182 85 N CA -0.237 52.904 53.050 0.150 0.000 1.019 85 N CB -0.188 38.341 38.487 0.070 0.000 1.380 85 N HN 0.565 nan 8.380 nan 0.000 0.505 86 W N 4.563 125.926 121.300 0.106 0.000 2.333 86 W HA -0.200 4.453 4.660 -0.011 0.000 0.316 86 W C 1.762 178.275 176.519 -0.009 0.000 1.215 86 W CA 0.846 58.251 57.345 0.100 0.000 1.278 86 W CB -0.289 29.324 29.460 0.255 0.000 1.154 86 W HN 0.484 nan 8.180 nan 0.000 0.486 87 I N 1.240 121.850 120.570 0.066 0.000 2.194 87 I HA -0.296 3.868 4.170 -0.009 0.000 0.246 87 I C 2.408 178.385 176.117 -0.232 0.000 1.093 87 I CA 2.201 63.384 61.300 -0.195 0.000 1.355 87 I CB -1.293 36.596 38.000 -0.185 0.000 1.046 87 I HN 0.091 nan 8.210 nan 0.000 0.413 88 A N 0.476 123.221 122.820 -0.127 0.000 2.014 88 A HA -0.151 4.163 4.320 -0.009 0.000 0.218 88 A C 2.239 179.755 177.584 -0.112 0.000 1.163 88 A CA 1.369 53.354 52.037 -0.087 0.000 0.652 88 A CB -0.559 18.416 19.000 -0.043 0.000 0.808 88 A HN 0.610 nan 8.150 nan 0.000 0.449 89 R N -0.814 119.587 120.500 -0.165 0.000 2.317 89 R HA 0.506 4.841 4.340 -0.009 0.000 0.208 89 R C 0.710 176.846 176.300 -0.274 0.000 0.914 89 R CA 0.507 56.507 56.100 -0.167 0.000 1.060 89 R CB -0.337 29.901 30.300 -0.104 0.000 1.015 89 R HN 0.255 nan 8.270 nan 0.000 0.498 90 A N 1.537 124.088 122.820 -0.449 0.000 2.407 90 A HA 0.272 4.586 4.320 -0.009 0.000 0.248 90 A C -0.165 177.271 177.584 -0.247 0.000 1.082 90 A CA -0.212 51.509 52.037 -0.527 0.000 0.785 90 A CB 0.485 18.947 19.000 -0.897 0.000 1.020 90 A HN 0.275 nan 8.150 nan 0.000 0.489 91 T N 2.046 116.457 114.554 -0.239 0.000 2.814 91 T HA 0.129 4.474 4.350 -0.009 0.000 0.297 91 T C 0.452 175.009 174.700 -0.238 0.000 0.956 91 T CA 0.096 62.079 62.100 -0.196 0.000 1.123 91 T CB 0.476 69.225 68.868 -0.198 0.000 0.902 91 T HN 0.636 nan 8.240 nan 0.000 0.528 92 E N 4.035 124.092 120.200 -0.238 0.000 2.122 92 E HA 0.153 4.497 4.350 -0.009 0.000 0.288 92 E C 0.260 176.650 176.600 -0.350 0.000 1.260 92 E CA -0.209 55.949 56.400 -0.404 0.000 1.344 92 E CB -0.076 29.466 29.700 -0.263 0.000 1.337 92 E HN 0.595 nan 8.360 nan 0.000 0.484 93 I N 0.000 120.381 120.570 -0.315 0.000 2.984 93 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 93 I CA 0.000 61.180 61.300 -0.200 0.000 1.566 93 I CB 0.000 37.923 38.000 -0.129 0.000 1.214 93 I HN 0.000 nan 8.210 nan 0.000 0.494