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 2zkr_1_4 DATA FIRST_RESID 2 DATA SEQUENCE VNVPKTRRTF CKKCGKHQPH KVTQYKKGKD SLYAQGKRRY DRKQSGYGGQ DATA SEQUENCE TKPIFRKKAK TTKKIVLRLE CVEPNCRSKR MLAIKRCKHF EL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.016 176.094 -0.130 0.000 1.182 2 V CA 0.000 62.137 62.300 -0.272 0.000 1.235 2 V CB 0.000 31.829 31.823 0.010 0.000 1.184 3 N N 0.885 119.582 118.700 -0.005 0.000 2.492 3 N HA 0.531 5.271 4.740 -0.000 0.000 0.260 3 N C -0.501 174.883 175.510 -0.211 0.000 1.215 3 N CA -0.048 52.929 53.050 -0.122 0.000 0.923 3 N CB 1.311 39.765 38.487 -0.055 0.000 1.092 3 N HN 0.972 nan 8.380 nan 0.000 0.448 4 V N 0.925 120.639 119.914 -0.334 0.000 3.007 4 V HA 0.545 4.665 4.120 -0.000 0.000 0.311 4 V C -2.339 173.669 176.094 -0.143 0.000 1.120 4 V CA -1.598 60.556 62.300 -0.244 0.000 0.980 4 V CB 2.221 33.851 31.823 -0.321 0.000 1.033 4 V HN 0.713 nan 8.190 nan 0.000 0.429 5 P HA 0.331 nan 4.420 nan 0.000 0.279 5 P C 0.059 177.375 177.300 0.027 0.000 1.239 5 P CA -0.336 62.757 63.100 -0.012 0.000 0.789 5 P CB 1.276 32.978 31.700 0.004 0.000 0.933 6 K N 0.381 120.802 120.400 0.034 0.000 2.025 6 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 6 K C 0.969 177.614 176.600 0.075 0.000 1.049 6 K CA 1.462 57.788 56.287 0.065 0.000 0.933 6 K CB -0.260 32.271 32.500 0.052 0.000 0.714 6 K HN 0.647 nan 8.250 nan 0.000 0.438 7 T N -0.966 113.624 114.554 0.059 0.000 2.841 7 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 7 T C -0.710 174.031 174.700 0.067 0.000 1.000 7 T CA -1.053 61.090 62.100 0.071 0.000 0.977 7 T CB 2.543 71.445 68.868 0.055 0.000 0.979 7 T HN 0.015 nan 8.240 nan 0.000 0.446 8 R N 1.179 121.734 120.500 0.092 0.000 2.739 8 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 8 R C -0.770 175.599 176.300 0.115 0.000 1.010 8 R CA -0.991 55.155 56.100 0.078 0.000 0.897 8 R CB 1.931 32.268 30.300 0.062 0.000 1.236 8 R HN 0.991 nan 8.270 nan 0.000 0.466 9 R N 1.459 122.012 120.500 0.087 0.000 2.340 9 R HA 0.405 4.745 4.340 -0.000 0.000 0.300 9 R C -0.718 175.661 176.300 0.131 0.000 1.069 9 R CA -0.289 55.882 56.100 0.118 0.000 0.984 9 R CB 1.516 31.843 30.300 0.047 0.000 1.003 9 R HN 0.561 nan 8.270 nan 0.000 0.459 10 T N 1.866 116.583 114.554 0.271 0.000 2.711 10 T HA 0.300 4.650 4.350 -0.000 0.000 0.302 10 T C -1.716 173.327 174.700 0.573 0.000 1.373 10 T CA -0.748 61.532 62.100 0.299 0.000 1.000 10 T CB 0.906 69.808 68.868 0.056 0.000 1.483 10 T HN 0.443 nan 8.240 nan 0.000 0.499 11 F N 2.983 123.150 119.950 0.363 0.000 2.427 11 F HA 0.555 5.082 4.527 0.000 0.000 0.352 11 F C 0.495 176.337 175.800 0.070 0.000 1.100 11 F CA -0.782 57.253 58.000 0.058 0.000 1.191 11 F CB 0.235 39.151 39.000 -0.140 0.000 1.128 11 F HN 0.762 nan 8.300 nan 0.000 0.533 12 C N 6.805 125.727 119.300 -0.629 0.000 2.298 12 C HA 0.498 4.958 4.460 -0.000 0.000 0.323 12 C C 1.042 175.615 174.990 -0.694 0.000 1.284 12 C CA -1.086 57.758 59.018 -0.290 0.000 1.577 12 C CB 1.209 28.993 27.740 0.073 0.000 2.249 12 C HN 0.901 nan 8.230 nan 0.000 0.497 13 K N 2.175 122.419 120.400 -0.261 0.000 2.147 13 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 13 K C 1.747 178.282 176.600 -0.109 0.000 1.049 13 K CA 1.470 57.710 56.287 -0.078 0.000 0.936 13 K CB -0.222 32.323 32.500 0.075 0.000 0.722 13 K HN 0.804 nan 8.250 nan 0.000 0.446 14 K N 0.989 121.327 120.400 -0.105 0.000 1.984 14 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 14 K C 2.178 178.717 176.600 -0.103 0.000 1.046 14 K CA 1.585 57.829 56.287 -0.072 0.000 0.934 14 K CB -0.529 31.940 32.500 -0.051 0.000 0.717 14 K HN 0.090 nan 8.250 nan 0.000 0.438 15 C N -1.118 118.083 119.300 -0.166 0.000 2.440 15 C HA 0.192 4.652 4.460 -0.000 0.000 0.278 15 C C 1.757 176.652 174.990 -0.159 0.000 1.295 15 C CA 0.831 59.760 59.018 -0.149 0.000 1.738 15 C CB -1.070 26.574 27.740 -0.160 0.000 1.987 15 C HN 0.795 nan 8.230 nan 0.000 0.492 16 G N -0.288 108.314 108.800 -0.330 0.000 2.157 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.248 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.248 16 G C -0.144 174.716 174.900 -0.066 0.000 0.979 16 G CA 0.355 45.374 45.100 -0.135 0.000 0.650 16 G HN 0.439 nan 8.290 nan 0.000 0.529 17 K N -0.069 120.137 120.400 -0.325 0.000 2.443 17 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 17 K C -0.285 176.194 176.600 -0.202 0.000 0.972 17 K CA -0.942 55.287 56.287 -0.098 0.000 0.833 17 K CB 0.950 33.444 32.500 -0.010 0.000 1.317 17 K HN 0.263 nan 8.250 nan 0.000 0.441 18 H N 1.899 121.046 119.070 0.128 0.000 2.764 18 H HA 0.175 4.731 4.556 -0.000 0.000 0.341 18 H C 0.054 175.414 175.328 0.052 0.000 1.072 18 H CA 0.552 56.678 56.048 0.130 0.000 1.444 18 H CB 0.947 30.810 29.762 0.168 0.000 1.458 18 H HN 0.251 nan 8.280 nan 0.000 0.572 19 Q N 2.143 122.061 119.800 0.196 0.000 2.534 19 Q HA 0.322 4.662 4.340 -0.000 0.000 0.290 19 Q C -2.777 173.262 176.000 0.066 0.000 0.991 19 Q CA -1.924 53.904 55.803 0.041 0.000 0.783 19 Q CB 2.237 30.893 28.738 -0.137 0.000 1.470 19 Q HN 0.397 nan 8.270 nan 0.000 0.406 20 P HA 0.287 nan 4.420 nan 0.000 0.275 20 P C -1.047 176.204 177.300 -0.082 0.000 1.228 20 P CA 0.137 63.257 63.100 0.033 0.000 0.786 20 P CB 0.517 32.224 31.700 0.011 0.000 0.927 21 H N -0.544 118.543 119.070 0.028 0.000 2.865 21 H HA 0.485 5.041 4.556 0.000 0.000 0.372 21 H C -0.113 175.234 175.328 0.031 0.000 1.173 21 H CA -0.842 55.221 56.048 0.026 0.000 1.147 21 H CB 1.633 31.415 29.762 0.034 0.000 1.805 21 H HN 0.250 nan 8.280 nan 0.000 0.553 22 K N 0.763 121.257 120.400 0.156 0.000 2.221 22 K HA 0.678 4.998 4.320 -0.000 0.000 0.258 22 K C -1.308 175.363 176.600 0.118 0.000 0.944 22 K CA -0.913 55.439 56.287 0.108 0.000 0.823 22 K CB 2.352 34.889 32.500 0.063 0.000 1.113 22 K HN 0.262 nan 8.250 nan 0.000 0.431 23 V N 2.757 122.741 119.914 0.117 0.000 2.472 23 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 23 V C -1.058 175.101 176.094 0.108 0.000 1.037 23 V CA -0.019 62.353 62.300 0.119 0.000 0.908 23 V CB 1.869 33.789 31.823 0.161 0.000 0.985 23 V HN 1.032 nan 8.190 nan 0.000 0.454 24 T N 5.622 120.217 114.554 0.068 0.000 2.900 24 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 24 T C -0.760 173.939 174.700 -0.001 0.000 1.044 24 T CA -0.369 61.756 62.100 0.042 0.000 0.995 24 T CB 1.681 70.555 68.868 0.011 0.000 1.072 24 T HN 0.800 nan 8.240 nan 0.000 0.473 25 Q N 1.381 121.170 119.800 -0.019 0.000 2.327 25 Q HA 0.241 4.581 4.340 -0.000 0.000 0.254 25 Q C -1.055 174.933 176.000 -0.018 0.000 0.952 25 Q CA -0.531 55.233 55.803 -0.065 0.000 0.884 25 Q CB 0.487 29.190 28.738 -0.058 0.000 1.224 25 Q HN 0.717 nan 8.270 nan 0.000 0.422 26 Y N 3.918 124.172 120.300 -0.076 0.000 2.569 26 Y HA 0.101 4.651 4.550 -0.000 0.000 0.332 26 Y C -0.850 175.030 175.900 -0.033 0.000 1.120 26 Y CA 0.665 58.737 58.100 -0.045 0.000 1.416 26 Y CB 0.366 38.799 38.460 -0.045 0.000 1.210 26 Y HN 0.476 nan 8.280 nan 0.000 0.528 27 K N 5.047 125.142 120.400 -0.509 0.000 2.295 27 K HA 0.326 4.646 4.320 -0.000 0.000 0.239 27 K C -0.946 175.434 176.600 -0.367 0.000 0.991 27 K CA -1.381 54.753 56.287 -0.255 0.000 0.845 27 K CB 1.771 34.168 32.500 -0.171 0.000 1.197 27 K HN 0.499 nan 8.250 nan 0.000 0.441 28 K N 0.517 120.862 120.400 -0.092 0.000 2.401 28 K HA 0.183 4.503 4.320 -0.000 0.000 0.278 28 K C -0.273 176.265 176.600 -0.103 0.000 1.018 28 K CA -0.007 56.261 56.287 -0.031 0.000 0.981 28 K CB 0.506 33.016 32.500 0.017 0.000 0.933 28 K HN 0.761 nan 8.250 nan 0.000 0.477 29 G N 2.314 111.064 108.800 -0.084 0.000 2.816 29 G HA2 0.306 4.266 3.960 -0.000 0.000 0.288 29 G HA3 0.306 4.266 3.960 -0.000 0.000 0.288 29 G C -1.455 173.426 174.900 -0.032 0.000 1.334 29 G CA -1.055 43.995 45.100 -0.083 0.000 0.978 29 G HN 0.698 nan 8.290 nan 0.000 0.493 30 K N 0.516 120.901 120.400 -0.026 0.000 2.350 30 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 30 K C -1.242 175.360 176.600 0.004 0.000 1.027 30 K CA -0.261 56.021 56.287 -0.009 0.000 0.969 30 K CB 1.030 33.528 32.500 -0.003 0.000 0.954 30 K HN 0.156 nan 8.250 nan 0.000 0.474 31 D N 1.813 122.214 120.400 0.002 0.000 2.185 31 D HA 0.023 4.663 4.640 -0.000 0.000 0.247 31 D C 0.944 177.259 176.300 0.026 0.000 1.027 31 D CA -0.466 53.540 54.000 0.010 0.000 0.861 31 D CB 1.992 42.782 40.800 -0.016 0.000 1.202 31 D HN 0.715 nan 8.370 nan 0.000 0.453 32 S N 1.669 117.413 115.700 0.072 0.000 2.402 32 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 32 S C 1.524 176.162 174.600 0.062 0.000 1.021 32 S CA 0.389 58.700 58.200 0.185 0.000 0.974 32 S CB -0.207 63.158 63.200 0.275 0.000 0.800 32 S HN 0.624 nan 8.310 nan 0.000 0.484 33 L N -1.707 119.478 121.223 -0.063 0.000 4.937 33 L HA -0.212 4.128 4.340 -0.000 0.000 0.422 33 L C -0.915 175.717 176.870 -0.395 0.000 1.059 33 L CA 0.640 55.333 54.840 -0.245 0.000 1.111 33 L CB -2.067 39.786 42.059 -0.344 0.000 2.033 33 L HN 0.480 nan 8.230 nan 0.000 0.708 34 Y N 0.174 120.474 120.300 -0.001 0.000 2.836 34 Y HA 0.706 5.256 4.550 -0.000 0.000 0.359 34 Y C 0.548 176.453 175.900 0.008 0.000 1.060 34 Y CA 0.284 58.387 58.100 0.005 0.000 1.161 34 Y CB 0.789 39.252 38.460 0.004 0.000 1.225 34 Y HN 0.203 nan 8.280 nan 0.000 0.621 35 A N 0.948 123.821 122.820 0.088 0.000 2.532 35 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 35 A C -0.813 176.803 177.584 0.054 0.000 1.143 35 A CA -1.173 50.908 52.037 0.074 0.000 0.728 35 A CB 1.124 20.155 19.000 0.052 0.000 1.317 35 A HN 0.506 nan 8.150 nan 0.000 0.414 36 Q N -0.007 119.821 119.800 0.047 0.000 2.361 36 Q HA 0.413 4.753 4.340 -0.000 0.000 0.276 36 Q C 0.853 176.878 176.000 0.042 0.000 1.022 36 Q CA 0.466 56.294 55.803 0.041 0.000 0.898 36 Q CB 0.407 29.165 28.738 0.033 0.000 1.246 36 Q HN 2.335 nan 8.270 nan 0.000 0.410 37 G N 2.784 111.612 108.800 0.047 0.000 2.299 37 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.237 37 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.237 37 G C 0.865 175.817 174.900 0.086 0.000 1.027 37 G CA 0.525 45.664 45.100 0.065 0.000 0.619 37 G HN 0.845 nan 8.290 nan 0.000 0.513 38 K N 0.401 120.831 120.400 0.049 0.000 2.057 38 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 38 K C 2.379 179.020 176.600 0.069 0.000 1.050 38 K CA 1.487 57.792 56.287 0.030 0.000 0.935 38 K CB -0.209 32.273 32.500 -0.031 0.000 0.715 38 K HN 0.321 nan 8.250 nan 0.000 0.439 39 R N 0.893 121.425 120.500 0.053 0.000 2.092 39 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 39 R C 2.452 178.781 176.300 0.050 0.000 1.119 39 R CA 1.536 57.664 56.100 0.047 0.000 0.970 39 R CB -0.514 29.807 30.300 0.036 0.000 0.864 39 R HN 0.319 nan 8.270 nan 0.000 0.440 40 R N -0.661 119.872 120.500 0.056 0.000 2.096 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 40 R C 1.855 178.177 176.300 0.036 0.000 1.127 40 R CA 1.387 57.508 56.100 0.035 0.000 0.968 40 R CB -0.360 29.964 30.300 0.039 0.000 0.861 40 R HN 0.277 nan 8.270 nan 0.000 0.440 41 Y N 1.425 121.713 120.300 -0.020 0.000 2.181 41 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 41 Y C 1.801 177.686 175.900 -0.024 0.000 1.146 41 Y CA 2.080 60.168 58.100 -0.020 0.000 1.164 41 Y CB -0.225 38.223 38.460 -0.019 0.000 0.982 41 Y HN 0.213 nan 8.280 nan 0.000 0.515 42 D N -0.835 119.625 120.400 0.099 0.000 2.130 42 D HA -0.076 4.564 4.640 -0.000 0.000 0.292 42 D C 2.219 178.494 176.300 -0.041 0.000 1.146 42 D CA 0.910 54.927 54.000 0.028 0.000 0.883 42 D CB -0.372 40.464 40.800 0.059 0.000 0.936 42 D HN 0.139 nan 8.370 nan 0.000 0.298 43 R N 0.278 120.768 120.500 -0.017 0.000 2.073 43 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 43 R C 2.330 178.605 176.300 -0.042 0.000 1.134 43 R CA 1.709 57.792 56.100 -0.029 0.000 0.952 43 R CB -0.207 30.086 30.300 -0.013 0.000 0.850 43 R HN 0.146 nan 8.270 nan 0.000 0.433 44 K N -0.208 120.174 120.400 -0.031 0.000 2.009 44 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 44 K C 0.155 176.716 176.600 -0.065 0.000 1.049 44 K CA 1.310 57.576 56.287 -0.036 0.000 0.929 44 K CB 0.227 32.716 32.500 -0.018 0.000 0.714 44 K HN 0.118 nan 8.250 nan 0.000 0.440 45 Q N 1.356 121.103 119.800 -0.088 0.000 2.320 45 Q HA 0.148 4.488 4.340 -0.000 0.000 0.268 45 Q C -1.169 174.718 176.000 -0.189 0.000 1.023 45 Q CA -0.336 55.388 55.803 -0.132 0.000 0.744 45 Q CB 2.033 30.699 28.738 -0.119 0.000 1.246 45 Q HN 0.339 nan 8.270 nan 0.000 0.462 46 S N 0.580 116.164 115.700 -0.194 0.000 2.632 46 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 46 S C 0.524 174.965 174.600 -0.265 0.000 1.260 46 S CA -0.440 57.632 58.200 -0.214 0.000 1.010 46 S CB 1.646 64.746 63.200 -0.166 0.000 0.965 46 S HN 0.552 nan 8.310 nan 0.000 0.534 47 G N -0.250 108.408 108.800 -0.238 0.000 2.537 47 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 47 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 47 G C -1.207 173.534 174.900 -0.266 0.000 1.310 47 G CA -0.981 43.975 45.100 -0.240 0.000 1.027 47 G HN 0.678 nan 8.290 nan 0.000 0.505 48 Y N 0.311 120.571 120.300 -0.067 0.000 2.377 48 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 48 Y C 1.322 177.198 175.900 -0.040 0.000 1.108 48 Y CA 1.128 59.196 58.100 -0.054 0.000 1.308 48 Y CB 0.877 39.300 38.460 -0.063 0.000 1.216 48 Y HN 1.158 nan 8.280 nan 0.000 0.518 49 G N 1.601 110.458 108.800 0.095 0.000 2.498 49 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.245 49 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.245 49 G C 0.376 175.290 174.900 0.023 0.000 1.204 49 G CA -0.589 44.547 45.100 0.061 0.000 0.933 49 G HN 1.093 nan 8.290 nan 0.000 0.574 50 G N -1.449 107.369 108.800 0.030 0.000 2.651 50 G HA2 0.458 4.418 3.960 -0.000 0.000 0.260 50 G HA3 0.458 4.418 3.960 -0.000 0.000 0.260 50 G C 0.846 175.742 174.900 -0.007 0.000 1.216 50 G CA 0.982 46.091 45.100 0.014 0.000 0.913 50 G HN 0.809 nan 8.290 nan 0.000 0.535 51 Q N -0.735 119.053 119.800 -0.020 0.000 2.170 51 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 51 Q C 1.734 177.712 176.000 -0.038 0.000 0.976 51 Q CA 1.241 57.010 55.803 -0.056 0.000 0.858 51 Q CB -0.427 28.289 28.738 -0.037 0.000 0.907 51 Q HN 0.771 nan 8.270 nan 0.000 0.433 52 T N 0.130 114.699 114.554 0.025 0.000 3.357 52 T HA -0.202 4.148 4.350 -0.000 0.000 0.422 52 T C 0.672 175.439 174.700 0.111 0.000 0.768 52 T CA 0.471 62.613 62.100 0.071 0.000 2.153 52 T CB -0.751 68.179 68.868 0.103 0.000 1.688 52 T HN 0.220 nan 8.240 nan 0.000 0.659 53 K N 0.807 121.283 120.400 0.126 0.000 2.103 53 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 53 K C -1.063 175.655 176.600 0.197 0.000 1.048 53 K CA 1.170 57.585 56.287 0.214 0.000 0.930 53 K CB -1.068 31.513 32.500 0.136 0.000 0.716 53 K HN 0.493 nan 8.250 nan 0.000 0.444 54 P HA 0.129 nan 4.420 nan 0.000 0.274 54 P C 0.295 177.673 177.300 0.130 0.000 1.237 54 P CA -0.138 63.020 63.100 0.096 0.000 0.793 54 P CB 0.547 32.279 31.700 0.052 0.000 0.977 55 I N 1.261 121.894 120.570 0.105 0.000 2.575 55 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 55 I C 0.884 177.076 176.117 0.125 0.000 1.085 55 I CA -0.501 60.880 61.300 0.134 0.000 1.403 55 I CB 0.113 38.171 38.000 0.097 0.000 1.409 55 I HN 0.255 nan 8.210 nan 0.000 0.557 56 F N 6.840 126.821 119.950 0.052 0.000 2.553 56 F HA 0.097 4.624 4.527 -0.000 0.000 0.356 56 F C 1.002 176.820 175.800 0.029 0.000 1.142 56 F CA -0.471 57.553 58.000 0.039 0.000 1.322 56 F CB 0.389 39.412 39.000 0.038 0.000 1.126 56 F HN 0.427 nan 8.300 nan 0.000 0.599 57 R N 4.761 124.728 120.500 -0.887 0.000 2.590 57 R HA 0.195 4.535 4.340 -0.000 0.000 0.274 57 R C -1.223 174.964 176.300 -0.188 0.000 1.061 57 R CA -0.442 55.382 56.100 -0.460 0.000 1.081 57 R CB 0.012 30.020 30.300 -0.488 0.000 0.984 57 R HN 0.790 nan 8.270 nan 0.000 0.448 58 K N 1.341 121.709 120.400 -0.053 0.000 2.318 58 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 58 K C -0.823 175.777 176.600 0.001 0.000 0.942 58 K CA -1.054 55.249 56.287 0.026 0.000 0.808 58 K CB 2.222 34.746 32.500 0.041 0.000 1.189 58 K HN 0.527 nan 8.250 nan 0.000 0.428 59 K N 1.024 121.436 120.400 0.020 0.000 2.237 59 K HA 0.386 4.706 4.320 -0.000 0.000 0.270 59 K C -1.057 175.548 176.600 0.009 0.000 1.015 59 K CA -0.355 55.938 56.287 0.010 0.000 0.949 59 K CB 1.031 33.541 32.500 0.018 0.000 0.976 59 K HN 0.768 nan 8.250 nan 0.000 0.472 60 A N 3.608 126.430 122.820 0.004 0.000 2.386 60 A HA 0.440 4.760 4.320 -0.000 0.000 0.311 60 A C -1.200 176.388 177.584 0.007 0.000 1.068 60 A CA -0.876 51.165 52.037 0.006 0.000 0.743 60 A CB 1.052 20.055 19.000 0.004 0.000 1.258 60 A HN 0.746 nan 8.150 nan 0.000 0.429 61 K N 0.361 120.767 120.400 0.009 0.000 2.095 61 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 61 K C 1.042 177.650 176.600 0.013 0.000 0.977 61 K CA -0.268 56.026 56.287 0.011 0.000 0.900 61 K CB 1.507 34.013 32.500 0.010 0.000 1.060 61 K HN 0.701 nan 8.250 nan 0.000 0.449 62 T N 0.325 114.888 114.554 0.015 0.000 2.788 62 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 62 T C 0.413 175.128 174.700 0.025 0.000 1.044 62 T CA 1.298 63.410 62.100 0.020 0.000 1.139 62 T CB 0.091 68.971 68.868 0.021 0.000 0.867 62 T HN 0.561 nan 8.240 nan 0.000 0.454 63 T N 3.388 117.955 114.554 0.022 0.000 2.794 63 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 63 T C -0.573 174.137 174.700 0.017 0.000 0.987 63 T CA -0.842 61.273 62.100 0.024 0.000 0.993 63 T CB 1.527 70.409 68.868 0.022 0.000 0.939 63 T HN 0.028 nan 8.240 nan 0.000 0.449 64 K N 2.208 122.619 120.400 0.017 0.000 2.238 64 K HA 0.604 4.924 4.320 -0.000 0.000 0.239 64 K C -0.273 176.327 176.600 -0.001 0.000 0.987 64 K CA -1.070 55.221 56.287 0.006 0.000 0.857 64 K CB 1.515 34.018 32.500 0.004 0.000 1.154 64 K HN 0.295 nan 8.250 nan 0.000 0.439 65 K N 0.635 121.028 120.400 -0.013 0.000 2.098 65 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 65 K C 0.158 176.731 176.600 -0.045 0.000 0.999 65 K CA -0.287 55.988 56.287 -0.020 0.000 0.924 65 K CB 0.382 32.869 32.500 -0.022 0.000 1.028 65 K HN 0.399 nan 8.250 nan 0.000 0.466 66 I N 2.002 122.536 120.570 -0.059 0.000 2.436 66 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 66 I C -0.578 175.451 176.117 -0.147 0.000 1.083 66 I CA -0.418 60.796 61.300 -0.144 0.000 1.372 66 I CB 0.497 38.405 38.000 -0.153 0.000 1.408 66 I HN 0.063 nan 8.210 nan 0.000 0.516 67 V N 8.493 128.308 119.914 -0.166 0.000 2.313 67 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 67 V C 0.076 176.096 176.094 -0.122 0.000 1.017 67 V CA -0.344 61.892 62.300 -0.106 0.000 0.823 67 V CB 1.045 32.833 31.823 -0.058 0.000 1.010 67 V HN 0.506 nan 8.190 nan 0.000 0.443 68 L N 5.095 126.257 121.223 -0.101 0.000 2.350 68 L HA 0.776 5.116 4.340 -0.000 0.000 0.260 68 L C -0.468 176.405 176.870 0.004 0.000 1.015 68 L CA -1.036 53.751 54.840 -0.087 0.000 0.821 68 L CB 2.620 44.599 42.059 -0.135 0.000 1.370 68 L HN 0.387 nan 8.230 nan 0.000 0.416 69 R N 1.807 122.327 120.500 0.033 0.000 2.670 69 R HA 0.678 5.018 4.340 -0.000 0.000 0.289 69 R C -1.274 175.062 176.300 0.059 0.000 0.965 69 R CA -0.701 55.434 56.100 0.059 0.000 0.899 69 R CB 2.024 32.373 30.300 0.081 0.000 1.173 69 R HN 0.494 nan 8.270 nan 0.000 0.456 70 L N 2.547 123.810 121.223 0.068 0.000 2.305 70 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 70 L C 0.077 177.057 176.870 0.184 0.000 1.013 70 L CA -0.474 54.428 54.840 0.103 0.000 0.819 70 L CB 1.691 43.755 42.059 0.009 0.000 1.227 70 L HN 0.383 nan 8.230 nan 0.000 0.417 71 E N 1.855 122.174 120.200 0.198 0.000 2.171 71 E HA 0.231 4.581 4.350 -0.000 0.000 0.271 71 E C -1.142 175.497 176.600 0.064 0.000 0.916 71 E CA -0.660 55.818 56.400 0.130 0.000 0.774 71 E CB 2.537 32.267 29.700 0.051 0.000 1.128 71 E HN 0.492 nan 8.360 nan 0.000 0.403 72 C N 4.198 123.431 119.300 -0.111 0.000 2.555 72 C HA 0.100 4.560 4.460 -0.000 0.000 0.385 72 C C 1.741 176.563 174.990 -0.280 0.000 1.296 72 C CA -0.322 58.377 59.018 -0.531 0.000 1.757 72 C CB -0.881 26.613 27.740 -0.411 0.000 2.445 72 C HN 0.702 nan 8.230 nan 0.000 0.571 73 V N 5.091 124.844 119.914 -0.268 0.000 2.273 73 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 73 V C 2.318 178.347 176.094 -0.108 0.000 1.035 73 V CA 2.042 64.264 62.300 -0.130 0.000 1.013 73 V CB -0.890 30.883 31.823 -0.082 0.000 0.652 73 V HN 0.952 nan 8.190 nan 0.000 0.452 74 E N 0.930 121.061 120.200 -0.115 0.000 2.017 74 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 74 E C -0.286 176.273 176.600 -0.068 0.000 0.997 74 E CA 1.644 57.998 56.400 -0.075 0.000 0.804 74 E CB -0.831 28.832 29.700 -0.062 0.000 0.757 74 E HN 0.510 nan 8.360 nan 0.000 0.448 75 P HA -0.091 nan 4.420 nan 0.000 0.228 75 P C -0.711 176.556 177.300 -0.056 0.000 1.151 75 P CA 1.316 64.377 63.100 -0.065 0.000 0.770 75 P CB -0.236 31.417 31.700 -0.079 0.000 0.786 76 N N -3.515 115.148 118.700 -0.061 0.000 2.850 76 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 76 N C -0.247 175.233 175.510 -0.050 0.000 1.060 76 N CA 0.301 53.322 53.050 -0.048 0.000 0.825 76 N CB -2.292 36.174 38.487 -0.034 0.000 1.132 76 N HN 0.294 nan 8.380 nan 0.000 0.564 77 C N 1.759 121.018 119.300 -0.068 0.000 2.218 77 C HA 0.259 4.719 4.460 -0.000 0.000 0.353 77 C C 1.398 176.351 174.990 -0.061 0.000 1.070 77 C CA -0.554 58.427 59.018 -0.062 0.000 1.497 77 C CB -0.932 26.762 27.740 -0.076 0.000 1.951 77 C HN 0.256 nan 8.230 nan 0.000 0.493 78 R N 4.283 124.760 120.500 -0.039 0.000 4.556 78 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 78 R C 0.273 176.566 176.300 -0.012 0.000 1.791 78 R CA 0.100 56.183 56.100 -0.028 0.000 1.526 78 R CB -0.318 29.971 30.300 -0.018 0.000 1.410 78 R HN 0.726 nan 8.270 nan 0.000 0.826 79 S N 1.023 116.715 115.700 -0.014 0.000 2.578 79 S HA 0.303 4.773 4.470 -0.000 0.000 0.283 79 S C -0.674 173.950 174.600 0.040 0.000 1.195 79 S CA -0.736 57.469 58.200 0.008 0.000 1.050 79 S CB 1.099 64.299 63.200 0.000 0.000 1.012 79 S HN 0.539 nan 8.310 nan 0.000 0.511 80 K N 2.495 122.924 120.400 0.049 0.000 2.203 80 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 80 K C -0.837 175.800 176.600 0.062 0.000 0.944 80 K CA -0.834 55.494 56.287 0.069 0.000 0.829 80 K CB 0.759 33.295 32.500 0.060 0.000 1.125 80 K HN 0.555 nan 8.250 nan 0.000 0.430 81 R N 2.264 122.801 120.500 0.063 0.000 2.808 81 R HA 0.369 4.709 4.340 -0.000 0.000 0.272 81 R C -0.789 175.529 176.300 0.029 0.000 0.995 81 R CA -0.911 55.213 56.100 0.041 0.000 0.917 81 R CB 1.731 32.049 30.300 0.030 0.000 1.217 81 R HN 0.681 nan 8.270 nan 0.000 0.471 82 M N 2.677 122.290 119.600 0.021 0.000 2.472 82 M HA 0.503 4.983 4.480 -0.000 0.000 0.331 82 M C -1.337 174.967 176.300 0.006 0.000 1.170 82 M CA -0.416 54.892 55.300 0.012 0.000 1.009 82 M CB 1.217 33.820 32.600 0.005 0.000 1.672 82 M HN 0.563 nan 8.290 nan 0.000 0.453 83 L N 1.892 123.114 121.223 -0.001 0.000 2.257 83 L HA 0.732 5.072 4.340 -0.000 0.000 0.257 83 L C 0.131 176.999 176.870 -0.004 0.000 1.033 83 L CA -1.302 53.538 54.840 0.001 0.000 0.835 83 L CB 1.737 43.798 42.059 0.002 0.000 1.398 83 L HN 0.862 nan 8.230 nan 0.000 0.429 84 A N 0.983 123.803 122.820 0.001 0.000 2.520 84 A HA 0.305 4.625 4.320 -0.000 0.000 0.235 84 A C -0.535 177.045 177.584 -0.007 0.000 1.065 84 A CA 0.286 52.322 52.037 -0.002 0.000 0.764 84 A CB 0.021 19.023 19.000 0.003 0.000 1.002 84 A HN 0.597 nan 8.150 nan 0.000 0.502 85 I N 1.281 121.843 120.570 -0.014 0.000 2.389 85 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 85 I C -0.314 175.795 176.117 -0.013 0.000 0.999 85 I CA -0.485 60.801 61.300 -0.023 0.000 1.129 85 I CB 0.943 38.923 38.000 -0.034 0.000 1.288 85 I HN 0.756 nan 8.210 nan 0.000 0.444 86 K N 6.900 127.296 120.400 -0.007 0.000 2.435 86 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 86 K C -0.819 175.781 176.600 0.000 0.000 0.954 86 K CA -0.974 55.313 56.287 -0.001 0.000 0.820 86 K CB 1.639 34.143 32.500 0.006 0.000 1.292 86 K HN 0.691 nan 8.250 nan 0.000 0.436 87 R N 1.186 121.687 120.500 0.000 0.000 2.489 87 R HA 0.257 4.597 4.340 -0.000 0.000 0.287 87 R C -0.865 175.437 176.300 0.004 0.000 1.053 87 R CA -0.564 55.538 56.100 0.002 0.000 1.036 87 R CB 0.417 30.719 30.300 0.003 0.000 0.966 87 R HN 0.448 nan 8.270 nan 0.000 0.432 88 C N 4.586 123.892 119.300 0.011 0.000 2.481 88 C HA 0.300 4.760 4.460 -0.000 0.000 0.324 88 C C 1.307 176.296 174.990 -0.001 0.000 1.170 88 C CA -0.842 58.173 59.018 -0.004 0.000 1.361 88 C CB 1.524 29.290 27.740 0.045 0.000 1.977 88 C HN 1.142 nan 8.230 nan 0.000 0.459 89 K N 3.343 123.722 120.400 -0.035 0.000 2.026 89 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 89 K C 0.124 176.783 176.600 0.098 0.000 1.048 89 K CA 1.558 57.867 56.287 0.035 0.000 0.929 89 K CB -0.247 32.300 32.500 0.079 0.000 0.713 89 K HN 0.921 nan 8.250 nan 0.000 0.439 90 H N -2.248 116.867 119.070 0.075 0.000 2.667 90 H HA 0.503 5.059 4.556 -0.000 0.000 0.353 90 H C -1.869 173.532 175.328 0.122 0.000 1.072 90 H CA -1.344 54.754 56.048 0.083 0.000 1.214 90 H CB 1.086 30.870 29.762 0.036 0.000 1.600 90 H HN 0.090 nan 8.280 nan 0.000 0.527 91 F N 2.457 122.469 119.950 0.103 0.000 2.434 91 F HA 0.425 4.952 4.527 -0.000 0.000 0.355 91 F C -0.989 174.871 175.800 0.100 0.000 1.115 91 F CA -0.289 57.750 58.000 0.065 0.000 1.010 91 F CB 1.216 40.234 39.000 0.030 0.000 1.234 91 F HN 0.713 nan 8.300 nan 0.000 0.439 92 E N 5.982 126.070 120.200 -0.187 0.000 2.272 92 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 92 E C -1.143 175.328 176.600 -0.214 0.000 0.877 92 E CA -0.889 55.466 56.400 -0.074 0.000 0.755 92 E CB 2.532 32.230 29.700 -0.004 0.000 1.192 92 E HN 0.378 nan 8.360 nan 0.000 0.422 93 L N 0.000 121.169 121.223 -0.090 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 93 L CB 0.000 42.073 42.059 0.023 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502