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 3li6_1_J DATA FIRST_RESID 2 DATA SEQUENCE AEALFKEIDV NGDGAVSYEE VKAFVSKKRA IKNEQLLQLI FKSIDADGNG DATA SEQUENCE EIDQNEFAKF YGSI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 E N -1.204 119.002 120.200 0.009 0.000 2.971 3 E HA -0.293 4.054 4.350 -0.005 0.000 0.278 3 E C 1.059 177.719 176.600 0.099 0.000 1.009 3 E CA 1.439 57.862 56.400 0.039 0.000 0.862 3 E CB -2.134 27.561 29.700 -0.008 0.000 1.436 3 E HN 1.540 nan 8.360 nan 0.000 0.434 4 A N 0.214 123.073 122.820 0.065 0.000 1.898 4 A HA 0.005 4.322 4.320 -0.005 0.000 0.214 4 A C 2.158 179.771 177.584 0.050 0.000 1.183 4 A CA 1.248 53.318 52.037 0.056 0.000 0.622 4 A CB -0.184 18.838 19.000 0.038 0.000 0.824 4 A HN 0.182 nan 8.150 nan 0.000 0.444 5 L N -1.155 120.095 121.223 0.045 0.000 2.017 5 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 5 L C 2.166 179.003 176.870 -0.054 0.000 1.073 5 L CA 2.231 57.070 54.840 -0.001 0.000 0.745 5 L CB -0.942 41.115 42.059 -0.003 0.000 0.894 5 L HN 0.441 nan 8.230 nan 0.000 0.432 6 F N 0.465 120.349 119.950 -0.110 0.000 2.161 6 F HA -0.270 4.255 4.527 -0.002 0.000 0.300 6 F C 2.298 178.037 175.800 -0.103 0.000 1.089 6 F CA 1.963 59.891 58.000 -0.120 0.000 1.282 6 F CB -0.168 38.785 39.000 -0.080 0.000 1.010 6 F HN 0.070 nan 8.300 nan 0.000 0.485 7 K N -0.139 120.302 120.400 0.069 0.000 2.217 7 K HA -0.194 4.123 4.320 -0.005 0.000 0.202 7 K C 2.047 178.592 176.600 -0.092 0.000 1.051 7 K CA 1.357 57.644 56.287 -0.001 0.000 0.952 7 K CB -0.232 32.309 32.500 0.068 0.000 0.736 7 K HN 0.470 nan 8.250 nan 0.000 0.453 8 E N 1.244 121.387 120.200 -0.096 0.000 2.072 8 E HA -0.134 4.213 4.350 -0.005 0.000 0.190 8 E C 1.822 178.344 176.600 -0.129 0.000 0.982 8 E CA 0.798 57.159 56.400 -0.065 0.000 0.803 8 E CB 0.074 29.777 29.700 0.005 0.000 0.755 8 E HN 0.223 nan 8.360 nan 0.000 0.453 9 I N 1.243 121.615 120.570 -0.331 0.000 2.439 9 I HA -0.142 4.025 4.170 -0.005 0.000 0.251 9 I C 1.154 177.072 176.117 -0.332 0.000 1.139 9 I CA 0.526 61.579 61.300 -0.412 0.000 1.438 9 I CB -0.066 37.511 38.000 -0.705 0.000 1.085 9 I HN 0.054 nan 8.210 nan 0.000 0.427 10 D N 1.190 121.337 120.400 -0.421 0.000 2.545 10 D HA 0.033 4.670 4.640 -0.005 0.000 0.227 10 D C 1.179 177.374 176.300 -0.175 0.000 1.150 10 D CA 0.155 53.939 54.000 -0.361 0.000 1.046 10 D CB 0.549 41.055 40.800 -0.490 0.000 1.098 10 D HN -0.088 nan 8.370 nan 0.000 0.502 11 V N 2.931 122.771 119.914 -0.124 0.000 2.407 11 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 11 V C 2.151 178.218 176.094 -0.045 0.000 1.055 11 V CA 1.860 64.121 62.300 -0.065 0.000 1.049 11 V CB -0.533 31.264 31.823 -0.043 0.000 0.662 11 V HN 0.625 nan 8.190 nan 0.000 0.455 12 N N 0.597 119.270 118.700 -0.045 0.000 2.412 12 N HA 0.091 4.828 4.740 -0.005 0.000 0.184 12 N C 1.375 176.875 175.510 -0.017 0.000 1.101 12 N CA 0.942 53.977 53.050 -0.025 0.000 0.881 12 N CB 0.057 38.534 38.487 -0.018 0.000 0.969 12 N HN 0.443 nan 8.380 nan 0.000 0.459 13 G N 1.567 110.351 108.800 -0.026 0.000 2.198 13 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.260 13 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.260 13 G C 0.215 175.128 174.900 0.021 0.000 1.025 13 G CA 0.555 45.654 45.100 -0.002 0.000 0.769 13 G HN 0.682 nan 8.290 nan 0.000 0.507 14 D N -0.523 119.888 120.400 0.018 0.000 2.328 14 D HA 0.341 4.978 4.640 -0.005 0.000 0.226 14 D C 1.747 178.089 176.300 0.070 0.000 1.066 14 D CA 0.434 54.454 54.000 0.034 0.000 0.861 14 D CB -0.595 40.218 40.800 0.022 0.000 0.912 14 D HN 1.550 nan 8.370 nan 0.000 0.521 15 G N -0.631 108.241 108.800 0.119 0.000 2.143 15 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.248 15 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.248 15 G C 0.242 175.336 174.900 0.323 0.000 0.991 15 G CA 0.162 45.408 45.100 0.243 0.000 0.689 15 G HN 0.996 nan 8.290 nan 0.000 0.522 16 A N -0.815 122.126 122.820 0.201 0.000 2.427 16 A HA 0.769 5.087 4.320 -0.005 0.000 0.298 16 A C -0.430 177.159 177.584 0.008 0.000 1.036 16 A CA -0.268 51.873 52.037 0.173 0.000 0.701 16 A CB 2.149 21.206 19.000 0.095 0.000 1.250 16 A HN 1.156 nan 8.150 nan 0.000 0.412 17 V N 3.309 123.208 119.914 -0.024 0.000 2.385 17 V HA 0.438 4.555 4.120 -0.005 0.000 0.269 17 V C 0.884 176.951 176.094 -0.045 0.000 1.043 17 V CA 0.226 62.429 62.300 -0.161 0.000 0.906 17 V CB 0.916 32.574 31.823 -0.275 0.000 0.995 17 V HN 1.085 nan 8.190 nan 0.000 0.467 18 S N 4.541 120.215 115.700 -0.045 0.000 2.669 18 S HA 0.283 4.750 4.470 -0.005 0.000 0.270 18 S C 0.859 175.480 174.600 0.034 0.000 1.225 18 S CA -0.285 57.927 58.200 0.020 0.000 0.991 18 S CB 0.705 63.919 63.200 0.022 0.000 0.987 18 S HN 0.651 nan 8.310 nan 0.000 0.552 19 Y N 0.540 120.835 120.300 -0.008 0.000 2.224 19 Y HA -0.098 4.449 4.550 -0.006 0.000 0.289 19 Y C 2.493 178.394 175.900 0.002 0.000 1.146 19 Y CA 2.204 60.303 58.100 -0.000 0.000 1.182 19 Y CB -0.298 38.165 38.460 0.004 0.000 0.983 19 Y HN 0.953 nan 8.280 nan 0.000 0.524 20 E N 0.260 120.440 120.200 -0.034 0.000 2.077 20 E HA -0.259 4.088 4.350 -0.005 0.000 0.193 20 E C 1.843 178.350 176.600 -0.156 0.000 0.989 20 E CA 1.724 58.062 56.400 -0.103 0.000 0.800 20 E CB -0.134 29.574 29.700 0.014 0.000 0.746 20 E HN 0.705 nan 8.360 nan 0.000 0.452 21 E N -0.157 119.974 120.200 -0.115 0.000 2.106 21 E HA -0.130 4.217 4.350 -0.005 0.000 0.192 21 E C 2.181 178.724 176.600 -0.096 0.000 0.984 21 E CA 1.034 57.375 56.400 -0.099 0.000 0.806 21 E CB 0.197 29.824 29.700 -0.121 0.000 0.750 21 E HN 0.121 nan 8.360 nan 0.000 0.458 22 V N 1.620 121.440 119.914 -0.156 0.000 2.261 22 V HA -0.307 3.810 4.120 -0.005 0.000 0.246 22 V C 2.367 178.393 176.094 -0.115 0.000 1.047 22 V CA 1.948 64.176 62.300 -0.120 0.000 1.015 22 V CB -0.455 31.267 31.823 -0.167 0.000 0.642 22 V HN 0.214 nan 8.190 nan 0.000 0.446 23 K N 0.247 120.451 120.400 -0.327 0.000 2.044 23 K HA -0.248 4.069 4.320 -0.005 0.000 0.210 23 K C 2.143 178.676 176.600 -0.111 0.000 1.049 23 K CA 1.923 58.042 56.287 -0.280 0.000 0.927 23 K CB -0.388 31.872 32.500 -0.400 0.000 0.713 23 K HN 0.439 nan 8.250 nan 0.000 0.443 24 A N 0.202 122.975 122.820 -0.079 0.000 1.969 24 A HA -0.127 4.190 4.320 -0.005 0.000 0.218 24 A C 1.945 179.537 177.584 0.014 0.000 1.169 24 A CA 1.133 53.152 52.037 -0.030 0.000 0.635 24 A CB -0.634 18.354 19.000 -0.021 0.000 0.810 24 A HN 0.554 nan 8.150 nan 0.000 0.445 25 F N 0.103 119.990 119.950 -0.106 0.000 2.234 25 F HA -0.062 4.462 4.527 -0.005 0.000 0.296 25 F C 2.047 177.805 175.800 -0.069 0.000 1.089 25 F CA 1.523 59.472 58.000 -0.085 0.000 1.343 25 F CB 0.053 38.997 39.000 -0.093 0.000 1.040 25 F HN 0.010 nan 8.300 nan 0.000 0.498 26 V N -0.147 119.732 119.914 -0.059 0.000 2.515 26 V HA -0.251 3.866 4.120 -0.005 0.000 0.250 26 V C 2.281 178.271 176.094 -0.173 0.000 1.058 26 V CA 2.025 64.242 62.300 -0.140 0.000 1.064 26 V CB -0.722 31.088 31.823 -0.022 0.000 0.675 26 V HN 0.378 nan 8.190 nan 0.000 0.461 27 S N -0.424 115.197 115.700 -0.132 0.000 2.371 27 S HA -0.187 4.280 4.470 -0.005 0.000 0.224 27 S C 1.977 176.488 174.600 -0.147 0.000 1.029 27 S CA 1.326 59.459 58.200 -0.111 0.000 0.978 27 S CB -0.255 62.901 63.200 -0.073 0.000 0.833 27 S HN 0.579 nan 8.310 nan 0.000 0.466 28 K N 1.543 121.831 120.400 -0.187 0.000 2.063 28 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 28 K C 2.081 178.523 176.600 -0.264 0.000 1.048 28 K CA 1.273 57.438 56.287 -0.202 0.000 0.928 28 K CB -0.071 32.307 32.500 -0.202 0.000 0.713 28 K HN 0.187 nan 8.250 nan 0.000 0.442 29 K N 0.144 120.297 120.400 -0.411 0.000 2.002 29 K HA -0.132 4.185 4.320 -0.005 0.000 0.209 29 K C 2.252 178.735 176.600 -0.196 0.000 1.048 29 K CA 1.595 57.664 56.287 -0.363 0.000 0.930 29 K CB -0.078 32.144 32.500 -0.464 0.000 0.714 29 K HN 0.129 nan 8.250 nan 0.000 0.438 30 R N 0.169 120.573 120.500 -0.160 0.000 2.112 30 R HA -0.194 4.143 4.340 -0.005 0.000 0.242 30 R C 2.386 178.637 176.300 -0.082 0.000 1.137 30 R CA 1.675 57.716 56.100 -0.098 0.000 0.944 30 R CB -0.549 29.705 30.300 -0.076 0.000 0.857 30 R HN 0.231 nan 8.270 nan 0.000 0.435 31 A N 1.012 123.779 122.820 -0.088 0.000 1.933 31 A HA -0.121 4.197 4.320 -0.005 0.000 0.218 31 A C 2.187 179.731 177.584 -0.068 0.000 1.175 31 A CA 1.154 53.149 52.037 -0.069 0.000 0.628 31 A CB -0.436 18.523 19.000 -0.067 0.000 0.814 31 A HN 0.212 nan 8.150 nan 0.000 0.444 32 I N -0.649 119.870 120.570 -0.085 0.000 2.315 32 I HA -0.219 3.948 4.170 -0.005 0.000 0.248 32 I C 2.575 178.658 176.117 -0.057 0.000 1.117 32 I CA 1.479 62.735 61.300 -0.072 0.000 1.404 32 I CB -0.135 37.813 38.000 -0.087 0.000 1.071 32 I HN 0.287 nan 8.210 nan 0.000 0.419 33 K N 1.003 121.366 120.400 -0.061 0.000 2.155 33 K HA -0.177 4.140 4.320 -0.005 0.000 0.203 33 K C 1.695 178.276 176.600 -0.030 0.000 1.052 33 K CA 1.409 57.671 56.287 -0.043 0.000 0.948 33 K CB -0.170 32.303 32.500 -0.045 0.000 0.728 33 K HN 0.258 nan 8.250 nan 0.000 0.448 34 N N 0.738 119.417 118.700 -0.034 0.000 2.216 34 N HA -0.114 4.623 4.740 -0.005 0.000 0.183 34 N C 1.561 177.057 175.510 -0.023 0.000 1.017 34 N CA 0.882 53.918 53.050 -0.024 0.000 0.861 34 N CB 0.185 38.656 38.487 -0.026 0.000 0.986 34 N HN 0.117 nan 8.380 nan 0.000 0.428 35 E N 0.375 120.555 120.200 -0.034 0.000 2.204 35 E HA -0.170 4.178 4.350 -0.005 0.000 0.195 35 E C 1.582 178.164 176.600 -0.029 0.000 0.990 35 E CA 1.010 57.387 56.400 -0.037 0.000 0.821 35 E CB 0.018 29.691 29.700 -0.046 0.000 0.750 35 E HN 0.623 nan 8.360 nan 0.000 0.477 36 Q N -0.381 119.405 119.800 -0.022 0.000 2.165 36 Q HA 0.000 4.337 4.340 -0.005 0.000 0.197 36 Q C 2.336 178.337 176.000 0.002 0.000 0.952 36 Q CA 0.195 55.991 55.803 -0.012 0.000 0.848 36 Q CB -0.047 28.683 28.738 -0.013 0.000 0.931 36 Q HN 0.134 nan 8.270 nan 0.000 0.470 37 L N 1.174 122.398 121.223 0.002 0.000 1.989 37 L HA -0.186 4.151 4.340 -0.005 0.000 0.211 37 L C 2.175 179.059 176.870 0.023 0.000 1.071 37 L CA 1.489 56.337 54.840 0.013 0.000 0.749 37 L CB -0.486 41.579 42.059 0.011 0.000 0.890 37 L HN 0.180 nan 8.230 nan 0.000 0.431 38 L N -0.915 120.318 121.223 0.017 0.000 2.083 38 L HA -0.256 4.081 4.340 -0.005 0.000 0.209 38 L C 2.587 179.485 176.870 0.047 0.000 1.083 38 L CA 1.664 56.521 54.840 0.028 0.000 0.752 38 L CB -0.205 41.859 42.059 0.008 0.000 0.899 38 L HN 0.487 nan 8.230 nan 0.000 0.433 39 Q N -0.933 118.880 119.800 0.022 0.000 2.230 39 Q HA -0.191 4.146 4.340 -0.005 0.000 0.202 39 Q C 1.905 177.958 176.000 0.088 0.000 0.963 39 Q CA 1.292 57.111 55.803 0.026 0.000 0.866 39 Q CB -0.083 28.644 28.738 -0.019 0.000 0.931 39 Q HN 0.427 nan 8.270 nan 0.000 0.452 40 L N -0.204 121.057 121.223 0.062 0.000 2.072 40 L HA 0.034 4.371 4.340 -0.005 0.000 0.205 40 L C 1.836 178.744 176.870 0.064 0.000 1.079 40 L CA 1.446 56.321 54.840 0.059 0.000 0.752 40 L CB -0.384 41.697 42.059 0.037 0.000 0.906 40 L HN 0.337 nan 8.230 nan 0.000 0.436 41 I N -1.522 119.084 120.570 0.060 0.000 2.226 41 I HA -0.334 3.833 4.170 -0.005 0.000 0.245 41 I C 2.380 178.506 176.117 0.014 0.000 1.100 41 I CA 1.563 62.882 61.300 0.033 0.000 1.374 41 I CB -0.476 37.541 38.000 0.028 0.000 1.057 41 I HN 0.241 nan 8.210 nan 0.000 0.413 42 F N 1.946 121.854 119.950 -0.071 0.000 2.102 42 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 42 F C 2.558 178.325 175.800 -0.056 0.000 1.105 42 F CA 1.733 59.686 58.000 -0.079 0.000 1.239 42 F CB -0.178 38.787 39.000 -0.058 0.000 0.991 42 F HN -0.172 nan 8.300 nan 0.000 0.474 43 K N -0.435 120.099 120.400 0.223 0.000 2.209 43 K HA -0.184 4.133 4.320 -0.005 0.000 0.204 43 K C 2.369 178.967 176.600 -0.004 0.000 1.048 43 K CA 1.303 57.669 56.287 0.132 0.000 0.940 43 K CB -0.291 32.280 32.500 0.119 0.000 0.729 43 K HN 0.354 nan 8.250 nan 0.000 0.451 44 S N 0.294 115.977 115.700 -0.029 0.000 2.406 44 S HA 0.019 4.486 4.470 -0.005 0.000 0.224 44 S C 1.856 176.408 174.600 -0.080 0.000 1.030 44 S CA 0.302 58.482 58.200 -0.033 0.000 0.958 44 S CB -0.024 63.176 63.200 -0.001 0.000 0.811 44 S HN 0.277 nan 8.310 nan 0.000 0.489 45 I N 1.499 121.958 120.570 -0.185 0.000 2.353 45 I HA -0.045 4.122 4.170 -0.005 0.000 0.248 45 I C 1.049 177.016 176.117 -0.249 0.000 1.119 45 I CA 0.882 62.038 61.300 -0.239 0.000 1.417 45 I CB -0.309 37.421 38.000 -0.451 0.000 1.078 45 I HN 0.247 nan 8.210 nan 0.000 0.421 46 D N 1.810 121.990 120.400 -0.368 0.000 2.745 46 D HA 0.095 4.732 4.640 -0.005 0.000 0.229 46 D C 1.447 177.674 176.300 -0.121 0.000 1.088 46 D CA 0.396 54.213 54.000 -0.305 0.000 1.054 46 D CB 0.345 40.912 40.800 -0.390 0.000 1.132 46 D HN 0.257 nan 8.370 nan 0.000 0.464 47 A N 2.413 125.183 122.820 -0.083 0.000 1.870 47 A HA -0.291 4.026 4.320 -0.005 0.000 0.219 47 A C 1.826 179.398 177.584 -0.020 0.000 1.224 47 A CA 2.177 54.193 52.037 -0.036 0.000 0.650 47 A CB -0.633 18.355 19.000 -0.019 0.000 0.836 47 A HN 0.571 nan 8.150 nan 0.000 0.454 48 D N -1.143 119.247 120.400 -0.017 0.000 2.378 48 D HA 0.218 4.855 4.640 -0.005 0.000 0.227 48 D C 1.175 177.477 176.300 0.004 0.000 1.012 48 D CA 1.112 55.110 54.000 -0.003 0.000 0.905 48 D CB -1.071 39.729 40.800 0.000 0.000 0.895 48 D HN 1.075 nan 8.370 nan 0.000 0.532 49 G N 1.690 110.491 108.800 0.003 0.000 2.212 49 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.267 49 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.267 49 G C 0.782 175.707 174.900 0.043 0.000 1.002 49 G CA 0.683 45.799 45.100 0.026 0.000 0.729 49 G HN 0.643 nan 8.290 nan 0.000 0.517 50 N N 0.210 118.932 118.700 0.037 0.000 2.370 50 N HA 0.345 5.082 4.740 -0.005 0.000 0.198 50 N C 1.632 177.184 175.510 0.071 0.000 1.156 50 N CA 0.778 53.854 53.050 0.043 0.000 0.839 50 N CB -0.305 38.199 38.487 0.029 0.000 0.989 50 N HN 1.566 nan 8.380 nan 0.000 0.468 51 G N -0.321 108.552 108.800 0.123 0.000 2.175 51 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.244 51 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.244 51 G C -0.393 174.681 174.900 0.289 0.000 0.982 51 G CA 0.457 45.673 45.100 0.193 0.000 0.641 51 G HN 0.795 nan 8.290 nan 0.000 0.527 52 E N -0.585 119.742 120.200 0.211 0.000 2.383 52 E HA 0.740 5.087 4.350 -0.005 0.000 0.275 52 E C -0.562 176.068 176.600 0.049 0.000 0.918 52 E CA -1.231 55.293 56.400 0.207 0.000 0.764 52 E CB 1.226 30.990 29.700 0.107 0.000 1.252 52 E HN 0.248 nan 8.360 nan 0.000 0.449 53 I N 2.803 123.374 120.570 0.002 0.000 2.307 53 I HA 0.275 4.442 4.170 -0.005 0.000 0.289 53 I C -0.506 175.602 176.117 -0.015 0.000 1.021 53 I CA -0.794 60.452 61.300 -0.089 0.000 1.224 53 I CB 0.539 38.433 38.000 -0.175 0.000 1.376 53 I HN 0.650 nan 8.210 nan 0.000 0.470 54 D N 4.310 124.712 120.400 0.003 0.000 2.451 54 D HA 0.115 4.752 4.640 -0.005 0.000 0.259 54 D C 0.645 176.983 176.300 0.063 0.000 1.201 54 D CA -0.438 53.574 54.000 0.020 0.000 1.028 54 D CB 0.690 41.501 40.800 0.019 0.000 1.095 54 D HN 0.443 nan 8.370 nan 0.000 0.539 55 Q N -0.919 118.918 119.800 0.062 0.000 2.167 55 Q HA -0.087 4.250 4.340 -0.005 0.000 0.202 55 Q C 1.345 177.436 176.000 0.152 0.000 0.970 55 Q CA 0.828 56.698 55.803 0.113 0.000 0.855 55 Q CB -0.180 28.600 28.738 0.071 0.000 0.911 55 Q HN 0.438 nan 8.270 nan 0.000 0.438 56 N N 1.150 119.908 118.700 0.096 0.000 2.142 56 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 56 N C 1.496 177.058 175.510 0.087 0.000 1.023 56 N CA 1.148 54.247 53.050 0.081 0.000 0.852 56 N CB -0.107 38.410 38.487 0.049 0.000 0.998 56 N HN 0.359 nan 8.380 nan 0.000 0.424 57 E N 0.091 120.339 120.200 0.080 0.000 2.077 57 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 57 E C 1.646 178.324 176.600 0.131 0.000 0.989 57 E CA 0.746 57.185 56.400 0.066 0.000 0.800 57 E CB -0.252 29.454 29.700 0.009 0.000 0.746 57 E HN 0.253 nan 8.360 nan 0.000 0.452 58 F N 1.608 121.578 119.950 0.034 0.000 2.102 58 F HA -0.172 4.353 4.527 -0.005 0.000 0.298 58 F C 2.256 178.180 175.800 0.207 0.000 1.105 58 F CA 1.425 59.484 58.000 0.099 0.000 1.239 58 F CB -0.429 38.592 39.000 0.035 0.000 0.991 58 F HN -0.047 nan 8.300 nan 0.000 0.474 59 A N 0.664 123.576 122.820 0.154 0.000 1.865 59 A HA -0.211 4.106 4.320 -0.005 0.000 0.217 59 A C 2.313 179.906 177.584 0.015 0.000 1.191 59 A CA 1.885 53.974 52.037 0.086 0.000 0.623 59 A CB -0.763 18.312 19.000 0.126 0.000 0.826 59 A HN 0.400 nan 8.150 nan 0.000 0.444 60 K N -1.321 119.099 120.400 0.035 0.000 2.034 60 K HA -0.227 4.090 4.320 -0.005 0.000 0.214 60 K C 1.858 178.454 176.600 -0.006 0.000 1.051 60 K CA 1.908 58.203 56.287 0.013 0.000 0.931 60 K CB -0.600 31.920 32.500 0.035 0.000 0.715 60 K HN 0.579 nan 8.250 nan 0.000 0.446 61 F N 0.919 120.796 119.950 -0.123 0.000 2.075 61 F HA -0.276 4.248 4.527 -0.004 0.000 0.297 61 F C 2.318 178.031 175.800 -0.145 0.000 1.113 61 F CA 1.376 59.294 58.000 -0.137 0.000 1.218 61 F CB -0.717 38.187 39.000 -0.159 0.000 0.984 61 F HN 0.046 nan 8.300 nan 0.000 0.472 62 Y N 1.483 121.428 120.300 -0.591 0.000 2.569 62 Y HA 0.138 4.686 4.550 -0.004 0.000 0.293 62 Y C 1.177 176.793 175.900 -0.473 0.000 1.144 62 Y CA 0.339 58.013 58.100 -0.710 0.000 1.321 62 Y CB -0.897 37.167 38.460 -0.659 0.000 0.982 62 Y HN 0.048 nan 8.280 nan 0.000 0.558 63 G N 1.062 109.608 108.800 -0.423 0.000 2.571 63 G HA2 0.470 4.427 3.960 -0.005 0.000 0.327 63 G HA3 0.470 4.427 3.960 -0.005 0.000 0.327 63 G C -0.633 174.072 174.900 -0.326 0.000 1.008 63 G CA -0.118 44.759 45.100 -0.371 0.000 1.136 63 G HN 0.245 nan 8.290 nan 0.000 0.444 64 S N 0.393 115.875 115.700 -0.365 0.000 2.921 64 S HA 0.766 5.233 4.470 -0.005 0.000 0.315 64 S C 1.177 175.497 174.600 -0.466 0.000 1.087 64 S CA -0.054 57.907 58.200 -0.399 0.000 0.877 64 S CB 0.232 63.277 63.200 -0.258 0.000 1.340 64 S HN 1.064 nan 8.310 nan 0.000 0.622 65 I N 0.000 120.369 120.570 -0.336 0.000 2.984 65 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 65 I CA 0.000 61.145 61.300 -0.258 0.000 1.566 65 I CB 0.000 37.904 38.000 -0.161 0.000 1.214 65 I HN 0.000 nan 8.210 nan 0.000 0.494