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 2f5k_1_D DATA FIRST_RESID 6 DATA SEQUENCE DPKPKFQEGE RVLCFHGPLL YEAKCVKVAI KDKQVKYFIH YSGWNKNWDE DATA SEQUENCE WVPESRVLKY VDTNLQKQRE LQKANQEQY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.307 176.300 0.011 0.000 2.045 6 D CA 0.000 54.005 54.000 0.008 0.000 0.868 6 D CB 0.000 40.807 40.800 0.012 0.000 0.688 7 P HA 0.220 nan 4.420 nan 0.000 0.282 7 P C -0.438 176.875 177.300 0.023 0.000 1.286 7 P CA -0.305 62.804 63.100 0.015 0.000 0.777 7 P CB 0.577 32.284 31.700 0.012 0.000 1.184 8 K N -1.710 118.706 120.400 0.026 0.000 4.387 8 K HA -0.089 4.230 4.320 -0.000 0.000 0.290 8 K C -1.839 174.787 176.600 0.044 0.000 0.936 8 K CA -0.080 56.224 56.287 0.029 0.000 0.890 8 K CB -1.934 30.574 32.500 0.014 0.000 1.617 8 K HN 0.531 nan 8.250 nan 0.000 0.437 9 P HA 0.014 nan 4.420 nan 0.000 0.272 9 P C 0.496 177.860 177.300 0.107 0.000 1.240 9 P CA -0.250 62.941 63.100 0.152 0.000 0.791 9 P CB 0.868 32.700 31.700 0.219 0.000 0.978 10 K N -0.136 120.320 120.400 0.094 0.000 2.217 10 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 10 K C 0.045 176.242 176.600 -0.671 0.000 1.051 10 K CA 0.906 56.980 56.287 -0.356 0.000 0.952 10 K CB -0.025 32.147 32.500 -0.547 0.000 0.736 10 K HN 0.372 nan 8.250 nan 0.000 0.453 11 F N 0.158 120.171 119.950 0.105 0.000 2.611 11 F HA 0.294 4.820 4.527 -0.001 0.000 0.324 11 F C -0.456 175.445 175.800 0.169 0.000 1.061 11 F CA -1.147 56.856 58.000 0.005 0.000 0.954 11 F CB 1.662 40.457 39.000 -0.342 0.000 1.301 11 F HN -0.111 nan 8.300 nan 0.000 0.482 12 Q N -0.048 119.924 119.800 0.287 0.000 2.387 12 Q HA 0.469 4.809 4.340 -0.000 0.000 0.273 12 Q C -1.104 174.999 176.000 0.172 0.000 1.089 12 Q CA -1.095 54.833 55.803 0.208 0.000 0.824 12 Q CB 2.268 31.081 28.738 0.124 0.000 1.367 12 Q HN 0.605 nan 8.270 nan 0.000 0.443 13 E N -0.023 120.265 120.200 0.147 0.000 2.481 13 E HA 0.050 4.400 4.350 -0.000 0.000 0.263 13 E C 0.593 177.230 176.600 0.063 0.000 0.992 13 E CA 1.604 58.067 56.400 0.105 0.000 0.938 13 E CB 0.134 29.886 29.700 0.087 0.000 0.933 13 E HN 0.955 nan 8.360 nan 0.000 0.453 14 G N 3.133 111.955 108.800 0.036 0.000 2.212 14 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.266 14 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.266 14 G C 0.244 175.140 174.900 -0.007 0.000 0.978 14 G CA 0.567 45.672 45.100 0.009 0.000 0.632 14 G HN 0.611 nan 8.290 nan 0.000 0.537 15 E N 0.642 120.848 120.200 0.010 0.000 2.344 15 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 15 E C 0.793 177.355 176.600 -0.064 0.000 1.021 15 E CA -0.721 55.679 56.400 -0.000 0.000 0.887 15 E CB 0.303 30.046 29.700 0.071 0.000 0.997 15 E HN 0.392 nan 8.360 nan 0.000 0.429 16 R N 4.002 124.443 120.500 -0.099 0.000 2.316 16 R HA 0.194 4.534 4.340 -0.000 0.000 0.314 16 R C -0.422 175.807 176.300 -0.119 0.000 1.069 16 R CA -0.331 55.661 56.100 -0.179 0.000 0.959 16 R CB 0.328 30.432 30.300 -0.326 0.000 0.987 16 R HN 0.386 nan 8.270 nan 0.000 0.446 17 V N 1.922 121.761 119.914 -0.125 0.000 3.156 17 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 17 V C -0.876 175.196 176.094 -0.038 0.000 1.208 17 V CA -1.229 61.019 62.300 -0.087 0.000 1.063 17 V CB 1.943 33.537 31.823 -0.382 0.000 1.098 17 V HN 0.632 nan 8.190 nan 0.000 0.452 18 L N 1.344 122.502 121.223 -0.108 0.000 2.322 18 L HA 0.710 5.049 4.340 -0.000 0.000 0.281 18 L C -0.687 176.013 176.870 -0.282 0.000 1.014 18 L CA -0.291 54.445 54.840 -0.173 0.000 0.815 18 L CB 1.581 43.505 42.059 -0.225 0.000 1.247 18 L HN 0.900 nan 8.230 nan 0.000 0.421 19 C N 3.696 122.844 119.300 -0.254 0.000 2.431 19 C HA 0.544 5.004 4.460 -0.000 0.000 0.321 19 C C -0.037 174.937 174.990 -0.028 0.000 1.202 19 C CA -0.845 58.058 59.018 -0.191 0.000 1.398 19 C CB 0.379 27.948 27.740 -0.285 0.000 2.047 19 C HN 0.612 nan 8.230 nan 0.000 0.465 20 F N 5.126 125.132 119.950 0.094 0.000 2.518 20 F HA 0.312 4.840 4.527 0.001 0.000 0.359 20 F C 1.067 177.046 175.800 0.299 0.000 1.118 20 F CA 0.821 58.915 58.000 0.157 0.000 1.287 20 F CB 0.445 39.497 39.000 0.088 0.000 1.132 20 F HN 0.578 nan 8.300 nan 0.000 0.587 21 H N 2.340 121.679 119.070 0.448 0.000 3.277 21 H HA 0.354 4.910 4.556 -0.000 0.000 0.329 21 H C 0.225 175.749 175.328 0.328 0.000 1.034 21 H CA 0.336 56.584 56.048 0.333 0.000 1.530 21 H CB 0.805 30.664 29.762 0.162 0.000 1.837 21 H HN 0.806 nan 8.280 nan 0.000 0.493 22 G N 5.729 114.585 108.800 0.093 0.000 2.552 22 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 22 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 22 G C -1.746 173.271 174.900 0.195 0.000 1.234 22 G CA -0.005 45.174 45.100 0.132 0.000 0.944 22 G HN 0.523 nan 8.290 nan 0.000 0.568 23 P HA 0.330 nan 4.420 nan 0.000 0.255 23 P C 0.259 177.672 177.300 0.188 0.000 1.301 23 P CA 0.503 63.697 63.100 0.157 0.000 0.817 23 P CB -0.075 31.691 31.700 0.110 0.000 1.259 24 L N -0.484 120.864 121.223 0.209 0.000 2.333 24 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 24 L C -0.065 176.713 176.870 -0.154 0.000 1.014 24 L CA -1.278 53.545 54.840 -0.029 0.000 0.820 24 L CB 2.377 44.279 42.059 -0.262 0.000 1.352 24 L HN -0.240 nan 8.230 nan 0.000 0.421 25 L N 1.529 122.499 121.223 -0.422 0.000 2.307 25 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 25 L C -1.363 175.175 176.870 -0.553 0.000 1.023 25 L CA -0.372 54.156 54.840 -0.520 0.000 0.810 25 L CB 1.359 43.067 42.059 -0.586 0.000 1.231 25 L HN 0.395 nan 8.230 nan 0.000 0.423 26 Y N 1.147 121.365 120.300 -0.137 0.000 2.462 26 Y HA 0.268 4.819 4.550 0.000 0.000 0.346 26 Y C 0.177 175.992 175.900 -0.142 0.000 0.976 26 Y CA -0.798 57.242 58.100 -0.099 0.000 1.044 26 Y CB 1.922 40.316 38.460 -0.110 0.000 1.230 26 Y HN 0.502 nan 8.280 nan 0.000 0.455 27 E N 2.123 122.364 120.200 0.069 0.000 2.398 27 E HA 0.563 4.913 4.350 -0.000 0.000 0.263 27 E C -0.951 175.575 176.600 -0.123 0.000 1.046 27 E CA 0.043 56.468 56.400 0.042 0.000 0.908 27 E CB 0.678 30.458 29.700 0.133 0.000 0.963 27 E HN 0.753 nan 8.360 nan 0.000 0.431 28 A N 3.197 125.902 122.820 -0.192 0.000 2.511 28 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 28 A C -1.629 175.781 177.584 -0.290 0.000 1.098 28 A CA -0.918 50.904 52.037 -0.357 0.000 0.643 28 A CB 1.363 19.993 19.000 -0.618 0.000 1.302 28 A HN 0.505 nan 8.150 nan 0.000 0.446 29 K N -0.427 119.798 120.400 -0.292 0.000 2.371 29 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 29 K C -0.887 175.594 176.600 -0.198 0.000 0.934 29 K CA -0.230 55.946 56.287 -0.185 0.000 0.798 29 K CB 1.872 34.332 32.500 -0.066 0.000 1.204 29 K HN 0.838 nan 8.250 nan 0.000 0.427 30 C N 4.456 123.668 119.300 -0.147 0.000 2.416 30 C HA 0.242 4.701 4.460 -0.000 0.000 0.355 30 C C 1.512 176.497 174.990 -0.008 0.000 1.211 30 C CA -0.461 58.507 59.018 -0.083 0.000 1.699 30 C CB -1.477 26.244 27.740 -0.031 0.000 2.310 30 C HN 0.701 nan 8.230 nan 0.000 0.539 31 V N 5.201 125.112 119.914 -0.005 0.000 2.300 31 V HA 0.116 4.236 4.120 -0.000 0.000 0.241 31 V C 1.027 177.160 176.094 0.065 0.000 1.034 31 V CA 1.521 63.845 62.300 0.041 0.000 1.021 31 V CB -0.331 31.552 31.823 0.099 0.000 0.662 31 V HN 0.786 nan 8.190 nan 0.000 0.458 32 K N -1.300 119.138 120.400 0.063 0.000 2.443 32 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 32 K C -1.635 175.084 176.600 0.198 0.000 0.972 32 K CA -0.389 55.954 56.287 0.094 0.000 0.833 32 K CB 2.908 35.439 32.500 0.052 0.000 1.317 32 K HN -0.056 nan 8.250 nan 0.000 0.441 33 V N 1.353 121.421 119.914 0.258 0.000 2.540 33 V HA 0.824 4.944 4.120 -0.000 0.000 0.302 33 V C -1.101 175.124 176.094 0.218 0.000 1.035 33 V CA -0.824 61.614 62.300 0.230 0.000 0.873 33 V CB 1.559 33.485 31.823 0.173 0.000 0.992 33 V HN 0.862 nan 8.190 nan 0.000 0.428 34 A N 5.155 128.067 122.820 0.153 0.000 2.422 34 A HA 0.851 5.171 4.320 -0.000 0.000 0.302 34 A C -0.917 176.597 177.584 -0.117 0.000 1.041 34 A CA -0.543 51.482 52.037 -0.021 0.000 0.708 34 A CB 1.158 20.016 19.000 -0.236 0.000 1.257 34 A HN 0.773 nan 8.150 nan 0.000 0.414 35 I N 2.104 122.618 120.570 -0.094 0.000 2.301 35 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 35 I C 0.306 176.355 176.117 -0.113 0.000 1.046 35 I CA 0.138 61.385 61.300 -0.088 0.000 1.282 35 I CB 0.905 38.875 38.000 -0.050 0.000 1.409 35 I HN 0.572 nan 8.210 nan 0.000 0.484 36 K N 6.491 126.815 120.400 -0.127 0.000 2.575 36 K HA 0.205 4.524 4.320 -0.000 0.000 0.236 36 K C -1.172 175.373 176.600 -0.091 0.000 0.976 36 K CA -0.431 55.772 56.287 -0.140 0.000 0.985 36 K CB 0.584 32.950 32.500 -0.224 0.000 1.198 36 K HN 0.514 nan 8.250 nan 0.000 0.464 37 D N 3.977 124.335 120.400 -0.070 0.000 2.767 37 D HA -0.144 4.495 4.640 -0.000 0.000 0.239 37 D C -0.423 175.858 176.300 -0.032 0.000 1.103 37 D CA 1.043 55.015 54.000 -0.047 0.000 0.710 37 D CB -0.774 39.999 40.800 -0.044 0.000 1.084 37 D HN 0.921 nan 8.370 nan 0.000 0.435 38 K N -2.424 117.958 120.400 -0.030 0.000 3.547 38 K HA -0.269 4.051 4.320 -0.000 0.000 0.309 38 K C 0.518 177.112 176.600 -0.010 0.000 1.324 38 K CA 1.432 57.709 56.287 -0.017 0.000 0.988 38 K CB -0.856 31.639 32.500 -0.010 0.000 1.261 38 K HN 0.497 nan 8.250 nan 0.000 0.444 39 Q N 0.178 119.968 119.800 -0.018 0.000 2.418 39 Q HA 0.615 4.955 4.340 -0.000 0.000 0.276 39 Q C -0.489 175.495 176.000 -0.026 0.000 1.081 39 Q CA -1.064 54.736 55.803 -0.004 0.000 0.864 39 Q CB 2.535 31.278 28.738 0.009 0.000 1.384 39 Q HN -0.012 nan 8.270 nan 0.000 0.467 40 V N 0.894 120.802 119.914 -0.011 0.000 2.547 40 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 40 V C -0.279 175.731 176.094 -0.141 0.000 1.040 40 V CA -0.733 61.508 62.300 -0.097 0.000 0.913 40 V CB 1.384 33.175 31.823 -0.054 0.000 0.992 40 V HN 0.590 nan 8.190 nan 0.000 0.449 41 K N 2.468 122.696 120.400 -0.287 0.000 2.480 41 K HA 0.678 4.997 4.320 -0.000 0.000 0.258 41 K C -1.911 174.566 176.600 -0.205 0.000 0.990 41 K CA -0.776 55.462 56.287 -0.080 0.000 0.857 41 K CB 2.876 35.436 32.500 0.099 0.000 1.384 41 K HN 0.621 nan 8.250 nan 0.000 0.446 42 Y N -0.034 120.545 120.300 0.465 0.000 2.421 42 Y HA 0.335 4.884 4.550 -0.001 0.000 0.339 42 Y C -0.640 175.297 175.900 0.060 0.000 0.996 42 Y CA -0.936 57.328 58.100 0.274 0.000 1.046 42 Y CB 1.418 39.923 38.460 0.075 0.000 1.226 42 Y HN 0.423 nan 8.280 nan 0.000 0.445 43 F N 5.279 124.963 119.950 -0.444 0.000 2.421 43 F HA 0.470 4.997 4.527 -0.000 0.000 0.358 43 F C -0.644 174.936 175.800 -0.366 0.000 1.115 43 F CA -1.050 56.464 58.000 -0.811 0.000 1.160 43 F CB 0.158 38.388 39.000 -1.284 0.000 1.123 43 F HN 0.255 nan 8.300 nan 0.000 0.508 44 I N 6.259 126.401 120.570 -0.712 0.000 2.412 44 I HA 0.188 4.358 4.170 -0.000 0.000 0.296 44 I C -0.248 175.464 176.117 -0.674 0.000 0.987 44 I CA -0.549 60.372 61.300 -0.632 0.000 1.180 44 I CB 1.544 39.119 38.000 -0.708 0.000 1.340 44 I HN 0.534 nan 8.210 nan 0.000 0.455 45 H N 6.628 125.344 119.070 -0.590 0.000 2.539 45 H HA 0.320 4.876 4.556 0.000 0.000 0.332 45 H C -1.562 173.479 175.328 -0.480 0.000 1.031 45 H CA -0.503 55.304 56.048 -0.401 0.000 1.206 45 H CB 1.012 30.648 29.762 -0.209 0.000 1.446 45 H HN 0.364 nan 8.280 nan 0.000 0.496 46 Y N 2.653 122.372 120.300 -0.967 0.000 2.402 46 Y HA 0.034 4.584 4.550 -0.001 0.000 0.333 46 Y C 1.063 176.303 175.900 -1.100 0.000 1.076 46 Y CA -0.121 57.271 58.100 -1.181 0.000 1.299 46 Y CB 0.782 38.026 38.460 -2.027 0.000 1.197 46 Y HN 0.510 nan 8.280 nan 0.000 0.517 47 S N 2.220 117.591 115.700 -0.549 0.000 2.549 47 S HA 0.313 4.782 4.470 -0.000 0.000 0.286 47 S C 1.263 175.876 174.600 0.022 0.000 1.314 47 S CA 0.198 58.261 58.200 -0.228 0.000 1.062 47 S CB 0.478 63.626 63.200 -0.087 0.000 0.865 47 S HN 1.155 nan 8.310 nan 0.000 0.498 48 G N 1.240 110.117 108.800 0.128 0.000 2.184 48 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.264 48 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.264 48 G C -0.368 174.694 174.900 0.270 0.000 0.975 48 G CA -0.084 45.133 45.100 0.194 0.000 0.642 48 G HN 0.573 nan 8.290 nan 0.000 0.536 49 W N 0.981 122.212 121.300 -0.115 0.000 2.570 49 W HA 0.690 5.349 4.660 -0.002 0.000 0.337 49 W C 0.193 176.772 176.519 0.100 0.000 1.067 49 W CA -1.755 55.516 57.345 -0.123 0.000 1.229 49 W CB 0.458 29.747 29.460 -0.285 0.000 1.355 49 W HN -0.046 nan 8.180 nan 0.000 0.555 50 N N 1.771 120.679 118.700 0.347 0.000 2.441 50 N HA -0.011 4.728 4.740 -0.000 0.000 0.251 50 N C 1.005 176.770 175.510 0.426 0.000 1.242 50 N CA 0.152 53.404 53.050 0.337 0.000 0.898 50 N CB 0.612 39.254 38.487 0.259 0.000 1.100 50 N HN 0.364 nan 8.380 nan 0.000 0.443 51 K N 1.088 121.667 120.400 0.299 0.000 2.442 51 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 51 K C 0.334 177.072 176.600 0.229 0.000 1.044 51 K CA 0.994 57.442 56.287 0.268 0.000 0.948 51 K CB -0.154 32.427 32.500 0.136 0.000 0.762 51 K HN 0.512 nan 8.250 nan 0.000 0.472 52 N N -0.546 118.263 118.700 0.182 0.000 2.467 52 N HA -0.078 4.661 4.740 -0.000 0.000 0.184 52 N C 0.522 176.028 175.510 -0.006 0.000 1.106 52 N CA 0.454 53.530 53.050 0.044 0.000 0.892 52 N CB -0.026 38.412 38.487 -0.082 0.000 0.969 52 N HN 0.265 nan 8.380 nan 0.000 0.454 53 W N 1.075 122.465 121.300 0.151 0.000 3.139 53 W HA 0.196 4.856 4.660 -0.001 0.000 0.260 53 W C -0.262 176.350 176.519 0.155 0.000 1.312 53 W CA -0.498 56.949 57.345 0.169 0.000 1.606 53 W CB -0.045 29.574 29.460 0.265 0.000 1.118 53 W HN -0.126 nan 8.180 nan 0.000 0.675 54 D N 1.989 122.540 120.400 0.251 0.000 2.525 54 D HA 0.077 4.716 4.640 -0.000 0.000 0.235 54 D C 0.369 176.521 176.300 -0.246 0.000 1.137 54 D CA 0.943 54.866 54.000 -0.128 0.000 0.868 54 D CB 0.364 41.040 40.800 -0.206 0.000 1.180 54 D HN 0.346 nan 8.370 nan 0.000 0.465 55 E N 0.301 120.181 120.200 -0.532 0.000 2.430 55 E HA 0.410 4.760 4.350 -0.000 0.000 0.279 55 E C -1.313 175.172 176.600 -0.191 0.000 1.003 55 E CA -1.144 55.163 56.400 -0.155 0.000 0.801 55 E CB 0.633 30.434 29.700 0.168 0.000 1.313 55 E HN 0.301 nan 8.360 nan 0.000 0.459 56 W N 1.277 122.746 121.300 0.282 0.000 2.272 56 W HA 0.512 5.171 4.660 -0.001 0.000 0.318 56 W C -0.550 176.078 176.519 0.181 0.000 1.255 56 W CA -0.207 57.322 57.345 0.306 0.000 1.200 56 W CB 1.563 31.190 29.460 0.278 0.000 1.170 56 W HN 0.244 nan 8.180 nan 0.000 0.549 57 V N 5.631 125.804 119.914 0.432 0.000 2.925 57 V HA 0.458 4.577 4.120 -0.000 0.000 0.311 57 V C -1.971 174.328 176.094 0.340 0.000 1.104 57 V CA -2.296 60.191 62.300 0.311 0.000 0.954 57 V CB 2.601 34.547 31.823 0.205 0.000 1.022 57 V HN 0.305 nan 8.190 nan 0.000 0.427 58 P HA 0.274 nan 4.420 nan 0.000 0.276 58 P C 0.505 178.005 177.300 0.332 0.000 1.244 58 P CA -0.149 63.106 63.100 0.259 0.000 0.801 58 P CB 1.182 32.987 31.700 0.176 0.000 1.006 59 E N 0.920 121.369 120.200 0.415 0.000 2.108 59 E HA -0.187 4.163 4.350 -0.000 0.000 0.203 59 E C 1.959 178.740 176.600 0.302 0.000 1.022 59 E CA 2.044 58.728 56.400 0.475 0.000 0.823 59 E CB -0.575 29.399 29.700 0.457 0.000 0.744 59 E HN 0.470 nan 8.360 nan 0.000 0.456 60 S N 0.746 116.583 115.700 0.228 0.000 2.400 60 S HA -0.217 4.253 4.470 -0.000 0.000 0.234 60 S C 1.714 176.439 174.600 0.208 0.000 1.049 60 S CA 1.294 59.601 58.200 0.178 0.000 1.039 60 S CB -0.320 62.949 63.200 0.115 0.000 0.856 60 S HN 0.273 nan 8.310 nan 0.000 0.465 61 R N 0.518 121.144 120.500 0.211 0.000 2.313 61 R HA 0.159 4.498 4.340 -0.000 0.000 0.199 61 R C -0.443 175.987 176.300 0.217 0.000 0.958 61 R CA 0.198 56.462 56.100 0.274 0.000 1.047 61 R CB 0.081 30.518 30.300 0.229 0.000 0.955 61 R HN 0.230 nan 8.270 nan 0.000 0.481 62 V N 1.923 121.873 119.914 0.059 0.000 2.459 62 V HA 0.379 4.498 4.120 -0.000 0.000 0.295 62 V C -0.210 175.832 176.094 -0.086 0.000 1.029 62 V CA -0.672 61.472 62.300 -0.259 0.000 0.874 62 V CB 2.075 33.391 31.823 -0.845 0.000 0.985 62 V HN 0.068 nan 8.190 nan 0.000 0.438 63 L N 3.271 124.413 121.223 -0.135 0.000 2.354 63 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 63 L C -0.122 176.820 176.870 0.121 0.000 1.005 63 L CA -1.208 53.679 54.840 0.078 0.000 0.819 63 L CB 2.128 44.174 42.059 -0.022 0.000 1.311 63 L HN 0.417 nan 8.230 nan 0.000 0.423 64 K N 1.065 121.635 120.400 0.284 0.000 2.485 64 K HA -0.052 4.268 4.320 -0.000 0.000 0.277 64 K C -0.720 175.954 176.600 0.123 0.000 0.990 64 K CA 0.391 56.829 56.287 0.252 0.000 0.994 64 K CB -0.055 32.530 32.500 0.142 0.000 0.906 64 K HN 0.298 nan 8.250 nan 0.000 0.488 65 Y N 3.575 123.886 120.300 0.019 0.000 2.594 65 Y HA 0.302 4.852 4.550 0.001 0.000 0.344 65 Y C -0.482 175.408 175.900 -0.015 0.000 1.185 65 Y CA -0.018 58.066 58.100 -0.026 0.000 1.565 65 Y CB 0.275 38.711 38.460 -0.039 0.000 1.415 65 Y HN 0.192 nan 8.280 nan 0.000 0.488 66 V N 4.789 124.634 119.914 -0.116 0.000 3.114 66 V HA 0.119 4.238 4.120 -0.000 0.000 0.308 66 V C 0.342 176.356 176.094 -0.132 0.000 1.168 66 V CA -0.793 61.472 62.300 -0.059 0.000 1.015 66 V CB 2.253 34.072 31.823 -0.007 0.000 1.050 66 V HN 0.599 nan 8.190 nan 0.000 0.433 67 D N 1.031 121.381 120.400 -0.083 0.000 2.126 67 D HA -0.176 4.463 4.640 -0.000 0.000 0.190 67 D C 1.880 178.126 176.300 -0.089 0.000 1.001 67 D CA 2.389 56.338 54.000 -0.086 0.000 0.841 67 D CB 0.004 40.777 40.800 -0.046 0.000 0.949 67 D HN 0.731 nan 8.370 nan 0.000 0.446 68 T N 1.350 115.866 114.554 -0.063 0.000 2.592 68 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 68 T C 1.573 176.230 174.700 -0.072 0.000 1.060 68 T CA 1.668 63.737 62.100 -0.051 0.000 1.167 68 T CB -0.250 68.601 68.868 -0.029 0.000 0.863 68 T HN 0.137 nan 8.240 nan 0.000 0.431 69 N N 0.770 119.410 118.700 -0.100 0.000 2.354 69 N HA 0.121 4.861 4.740 -0.000 0.000 0.179 69 N C 1.884 177.277 175.510 -0.195 0.000 1.021 69 N CA 0.470 53.441 53.050 -0.132 0.000 0.887 69 N CB -0.414 37.993 38.487 -0.133 0.000 0.974 69 N HN 0.342 nan 8.380 nan 0.000 0.437 70 L N 0.702 121.783 121.223 -0.236 0.000 2.083 70 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 70 L C 2.513 179.287 176.870 -0.160 0.000 1.083 70 L CA 1.069 55.754 54.840 -0.258 0.000 0.752 70 L CB -0.237 41.649 42.059 -0.289 0.000 0.899 70 L HN 0.117 nan 8.230 nan 0.000 0.433 71 Q N 0.704 120.434 119.800 -0.118 0.000 2.123 71 Q HA -0.217 4.122 4.340 -0.000 0.000 0.199 71 Q C 2.085 178.042 176.000 -0.071 0.000 0.966 71 Q CA 1.677 57.433 55.803 -0.079 0.000 0.845 71 Q CB -0.079 28.625 28.738 -0.057 0.000 0.907 71 Q HN 0.277 nan 8.270 nan 0.000 0.439 72 K N -0.037 120.319 120.400 -0.073 0.000 2.009 72 K HA -0.298 4.021 4.320 -0.000 0.000 0.210 72 K C 2.181 178.736 176.600 -0.076 0.000 1.049 72 K CA 1.824 58.080 56.287 -0.052 0.000 0.929 72 K CB -0.296 32.184 32.500 -0.033 0.000 0.714 72 K HN 0.424 nan 8.250 nan 0.000 0.440 73 Q N 0.696 120.413 119.800 -0.138 0.000 2.062 73 Q HA -0.292 4.048 4.340 -0.000 0.000 0.209 73 Q C 2.287 178.211 176.000 -0.125 0.000 0.996 73 Q CA 2.167 57.866 55.803 -0.172 0.000 0.859 73 Q CB -0.201 28.405 28.738 -0.221 0.000 0.920 73 Q HN 0.329 nan 8.270 nan 0.000 0.415 74 R N -0.005 120.432 120.500 -0.104 0.000 2.083 74 R HA -0.180 4.159 4.340 -0.000 0.000 0.237 74 R C 2.077 178.345 176.300 -0.053 0.000 1.137 74 R CA 2.015 58.070 56.100 -0.075 0.000 0.951 74 R CB -0.104 30.156 30.300 -0.067 0.000 0.851 74 R HN 0.428 nan 8.270 nan 0.000 0.434 75 E N 0.061 120.235 120.200 -0.043 0.000 2.110 75 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 75 E C 1.958 178.550 176.600 -0.013 0.000 0.988 75 E CA 1.074 57.461 56.400 -0.022 0.000 0.804 75 E CB -0.035 29.657 29.700 -0.013 0.000 0.745 75 E HN 0.201 nan 8.360 nan 0.000 0.458 76 L N 1.042 122.254 121.223 -0.018 0.000 2.093 76 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 76 L C 2.270 179.129 176.870 -0.018 0.000 1.085 76 L CA 1.624 56.463 54.840 -0.001 0.000 0.755 76 L CB -0.442 41.626 42.059 0.014 0.000 0.904 76 L HN 0.075 nan 8.230 nan 0.000 0.435 77 Q N -0.678 119.092 119.800 -0.050 0.000 2.020 77 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 77 Q C 2.263 178.248 176.000 -0.026 0.000 0.982 77 Q CA 1.995 57.768 55.803 -0.051 0.000 0.838 77 Q CB -0.213 28.484 28.738 -0.067 0.000 0.899 77 Q HN 0.385 nan 8.270 nan 0.000 0.423 78 K N 0.370 120.757 120.400 -0.022 0.000 2.032 78 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 78 K C 2.035 178.640 176.600 0.009 0.000 1.048 78 K CA 1.385 57.666 56.287 -0.010 0.000 0.927 78 K CB -0.238 32.255 32.500 -0.011 0.000 0.712 78 K HN 0.194 nan 8.250 nan 0.000 0.441 79 A N 1.290 124.119 122.820 0.015 0.000 1.908 79 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 79 A C 1.977 179.594 177.584 0.056 0.000 1.181 79 A CA 1.934 53.990 52.037 0.032 0.000 0.627 79 A CB -0.945 18.074 19.000 0.030 0.000 0.818 79 A HN 0.618 nan 8.150 nan 0.000 0.445 80 N N -1.171 117.563 118.700 0.056 0.000 2.188 80 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 80 N C 2.049 177.640 175.510 0.135 0.000 1.018 80 N CA 1.186 54.294 53.050 0.097 0.000 0.858 80 N CB -0.103 38.429 38.487 0.075 0.000 0.989 80 N HN 0.647 nan 8.380 nan 0.000 0.426 81 Q N 0.668 120.497 119.800 0.048 0.000 2.030 81 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 81 Q C 1.634 177.701 176.000 0.112 0.000 0.986 81 Q CA 1.506 57.304 55.803 -0.008 0.000 0.843 81 Q CB -0.031 28.681 28.738 -0.043 0.000 0.904 81 Q HN 0.430 nan 8.270 nan 0.000 0.420 82 E N 0.518 120.777 120.200 0.098 0.000 2.219 82 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 82 E C 1.709 178.403 176.600 0.156 0.000 0.998 82 E CA 0.786 57.249 56.400 0.105 0.000 0.818 82 E CB -0.080 29.656 29.700 0.060 0.000 0.741 82 E HN 0.404 nan 8.360 nan 0.000 0.477 83 Q N -0.352 119.570 119.800 0.204 0.000 2.576 83 Q HA -0.119 4.221 4.340 -0.000 0.000 0.218 83 Q C -0.260 175.758 176.000 0.030 0.000 0.983 83 Q CA 0.705 56.574 55.803 0.110 0.000 0.920 83 Q CB 0.024 28.800 28.738 0.063 0.000 0.973 83 Q HN 0.273 nan 8.270 nan 0.000 0.528 84 Y N 0.000 120.302 120.300 0.004 0.000 2.660 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 84 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 84 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758