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 2vxw_1_B DATA FIRST_RESID 0 DATA SEQUENCE FSPLSSQSSA ccFAYIARPL PRAHIKEYFY TSGKcSNPAV VFVTRKNRQV DATA SEQUENCE cANPEKKWVR EYINSLEMS 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 0 F HA 0.000 nan 4.527 nan 0.000 0.000 0 F C 0.000 175.798 175.800 -0.003 0.000 0.000 0 F CA 0.000 57.998 58.000 -0.003 0.000 0.000 0 F CB 0.000 38.998 39.000 -0.003 0.000 0.000 1 S N 0.612 116.425 115.700 0.188 0.000 2.570 1 S HA 0.635 5.106 4.470 0.001 0.000 0.286 1 S C -2.733 171.890 174.600 0.038 0.000 1.099 1 S CA -1.076 57.175 58.200 0.086 0.000 0.913 1 S CB 2.160 65.392 63.200 0.054 0.000 1.085 1 S HN 0.242 nan 8.310 nan 0.000 0.480 2 P HA 0.268 nan 4.420 nan 0.000 0.271 2 P C 0.650 177.977 177.300 0.044 0.000 1.233 2 P CA -0.244 62.875 63.100 0.031 0.000 0.764 2 P CB 0.333 32.044 31.700 0.019 0.000 0.825 3 L N 1.061 122.310 121.223 0.044 0.000 2.283 3 L HA -0.191 4.150 4.340 0.001 0.000 0.217 3 L C 0.890 177.776 176.870 0.026 0.000 1.104 3 L CA 1.451 56.315 54.840 0.039 0.000 0.772 3 L CB -0.029 42.044 42.059 0.024 0.000 0.899 3 L HN 0.416 nan 8.230 nan 0.000 0.439 4 S N -2.490 113.222 115.700 0.020 0.000 2.540 4 S HA 0.320 4.791 4.470 0.001 0.000 0.275 4 S C 0.467 175.075 174.600 0.013 0.000 1.123 4 S CA -0.227 57.980 58.200 0.012 0.000 0.907 4 S CB 1.796 64.996 63.200 0.000 0.000 1.081 4 S HN 0.139 nan 8.310 nan 0.000 0.476 5 S N 2.818 118.525 115.700 0.012 0.000 2.572 5 S HA 0.298 4.769 4.470 0.001 0.000 0.228 5 S C 0.230 174.835 174.600 0.008 0.000 0.963 5 S CA -0.480 57.727 58.200 0.012 0.000 0.939 5 S CB -0.207 63.001 63.200 0.013 0.000 0.804 5 S HN 0.728 nan 8.310 nan 0.000 0.480 6 Q N 2.274 122.076 119.800 0.004 0.000 2.260 6 Q HA 0.462 4.803 4.340 0.001 0.000 0.238 6 Q C 0.133 176.134 176.000 0.003 0.000 0.948 6 Q CA -0.513 55.289 55.803 -0.001 0.000 0.895 6 Q CB 1.108 29.839 28.738 -0.011 0.000 1.218 6 Q HN 0.528 nan 8.270 nan 0.000 0.470 7 S N 0.462 116.165 115.700 0.006 0.000 2.584 7 S HA 0.334 4.804 4.470 0.001 0.000 0.270 7 S C -0.172 174.433 174.600 0.009 0.000 1.346 7 S CA -0.670 57.539 58.200 0.016 0.000 1.018 7 S CB 1.041 64.256 63.200 0.025 0.000 0.899 7 S HN 0.442 nan 8.310 nan 0.000 0.542 8 S N 0.694 116.410 115.700 0.027 0.000 2.526 8 S HA 0.726 5.196 4.470 0.001 0.000 0.293 8 S C -0.232 174.407 174.600 0.065 0.000 1.092 8 S CA -0.608 57.608 58.200 0.026 0.000 0.980 8 S CB 1.552 64.770 63.200 0.029 0.000 1.048 8 S HN 1.130 nan 8.310 nan 0.000 0.483 9 A N 1.680 124.559 122.820 0.098 0.000 2.409 9 A HA 0.541 4.861 4.320 0.001 0.000 0.267 9 A C -0.096 177.560 177.584 0.121 0.000 1.127 9 A CA -0.221 51.911 52.037 0.158 0.000 0.795 9 A CB -0.496 18.686 19.000 0.303 0.000 1.061 9 A HN 0.862 nan 8.150 nan 0.000 0.502 10 c N 1.138 119.767 118.600 0.048 0.000 2.779 10 c HA 0.684 5.254 4.570 0.001 0.000 0.314 10 c C 0.091 173.996 174.090 -0.308 0.000 1.231 10 c CA -0.630 55.619 56.329 -0.134 0.000 1.652 10 c CB 1.173 43.578 42.510 -0.176 0.000 2.198 10 c HN 0.893 nan 8.230 nan 0.000 0.483 11 c N 1.049 119.328 118.600 -0.535 0.000 2.456 11 c HA 0.622 5.192 4.570 0.001 0.000 0.325 11 c C 0.224 173.759 174.090 -0.925 0.000 1.217 11 c CA -0.309 55.718 56.329 -0.503 0.000 1.687 11 c CB 0.048 42.412 42.510 -0.242 0.000 2.270 11 c HN 0.938 nan 8.230 nan 0.000 0.499 12 F N 1.066 120.939 119.950 -0.128 0.000 2.798 12 F HA 0.506 5.033 4.527 -0.001 0.000 0.328 12 F C 0.926 176.580 175.800 -0.242 0.000 1.098 12 F CA 0.160 58.062 58.000 -0.164 0.000 1.172 12 F CB 0.145 39.094 39.000 -0.085 0.000 1.072 12 F HN 0.673 nan 8.300 nan 0.000 0.555 13 A N -0.830 121.867 122.820 -0.205 0.000 2.609 13 A HA 0.765 5.086 4.320 0.001 0.000 0.291 13 A C -2.159 175.276 177.584 -0.249 0.000 1.096 13 A CA -0.492 51.418 52.037 -0.211 0.000 0.684 13 A CB 1.065 20.058 19.000 -0.012 0.000 1.282 13 A HN 0.019 nan 8.150 nan 0.000 0.412 14 Y N 0.163 120.497 120.300 0.058 0.000 2.350 14 Y HA 0.510 5.060 4.550 -0.001 0.000 0.338 14 Y C 0.331 176.296 175.900 0.108 0.000 0.961 14 Y CA -1.100 57.039 58.100 0.065 0.000 1.100 14 Y CB 1.638 40.126 38.460 0.045 0.000 1.179 14 Y HN 0.719 nan 8.280 nan 0.000 0.454 15 I N 2.643 123.405 120.570 0.320 0.000 2.710 15 I HA 0.046 4.217 4.170 0.001 0.000 0.286 15 I C 1.057 177.335 176.117 0.268 0.000 1.181 15 I CA 0.433 61.887 61.300 0.257 0.000 1.430 15 I CB 1.099 39.258 38.000 0.265 0.000 1.367 15 I HN 0.928 nan 8.210 nan 0.000 0.577 16 A N 7.872 130.788 122.820 0.159 0.000 2.016 16 A HA 0.043 4.363 4.320 0.001 0.000 0.217 16 A C 1.293 178.916 177.584 0.064 0.000 1.162 16 A CA 0.777 52.890 52.037 0.127 0.000 0.662 16 A CB 0.020 19.064 19.000 0.074 0.000 0.812 16 A HN 0.784 nan 8.150 nan 0.000 0.450 17 R N -0.610 119.855 120.500 -0.059 0.000 2.807 17 R HA 0.459 4.799 4.340 0.001 0.000 0.276 17 R C -3.162 172.752 176.300 -0.643 0.000 0.979 17 R CA -2.318 53.614 56.100 -0.281 0.000 0.928 17 R CB 1.452 31.631 30.300 -0.201 0.000 1.191 17 R HN -0.039 nan 8.270 nan 0.000 0.471 18 P HA 0.034 nan 4.420 nan 0.000 0.268 18 P C -0.668 176.180 177.300 -0.752 0.000 1.204 18 P CA -0.061 61.981 63.100 -1.763 0.000 0.768 18 P CB 0.366 31.170 31.700 -1.493 0.000 0.842 19 L N 2.536 123.454 121.223 -0.508 0.000 2.456 19 L HA 0.659 4.999 4.340 0.001 0.000 0.257 19 L C -2.346 174.406 176.870 -0.196 0.000 1.162 19 L CA -2.493 52.215 54.840 -0.219 0.000 0.808 19 L CB -0.438 41.592 42.059 -0.047 0.000 1.136 19 L HN 0.144 nan 8.230 nan 0.000 0.466 20 P HA 0.093 nan 4.420 nan 0.000 0.266 20 P C -0.152 176.946 177.300 -0.336 0.000 1.215 20 P CA -0.202 62.633 63.100 -0.441 0.000 0.763 20 P CB 0.847 31.941 31.700 -1.010 0.000 0.806 21 R N 5.554 125.845 120.500 -0.348 0.000 2.117 21 R HA -0.185 4.155 4.340 0.001 0.000 0.243 21 R C 1.807 177.939 176.300 -0.281 0.000 1.143 21 R CA 2.265 58.025 56.100 -0.567 0.000 0.968 21 R CB -1.474 28.401 30.300 -0.708 0.000 0.863 21 R HN 0.479 nan 8.270 nan 0.000 0.444 22 A N -0.456 122.275 122.820 -0.148 0.000 2.070 22 A HA -0.133 4.187 4.320 0.001 0.000 0.220 22 A C 1.499 179.165 177.584 0.136 0.000 1.159 22 A CA 1.480 53.517 52.037 -0.000 0.000 0.656 22 A CB -0.793 18.238 19.000 0.053 0.000 0.800 22 A HN 0.676 nan 8.150 nan 0.000 0.453 23 H N -1.470 117.559 119.070 -0.068 0.000 2.547 23 H HA 0.267 4.824 4.556 0.001 0.000 0.266 23 H C -0.262 175.064 175.328 -0.003 0.000 0.988 23 H CA -0.339 55.694 56.048 -0.025 0.000 1.147 23 H CB 0.174 29.930 29.762 -0.011 0.000 1.365 23 H HN 0.376 nan 8.280 nan 0.000 0.589 24 I N 2.049 122.670 120.570 0.084 0.000 2.359 24 I HA 0.058 4.229 4.170 0.001 0.000 0.294 24 I C 0.949 177.117 176.117 0.084 0.000 0.987 24 I CA -0.186 61.165 61.300 0.086 0.000 1.225 24 I CB 1.793 39.799 38.000 0.009 0.000 1.366 24 I HN 0.194 nan 8.210 nan 0.000 0.466 25 K N 4.031 124.506 120.400 0.126 0.000 2.399 25 K HA 0.386 4.707 4.320 0.001 0.000 0.196 25 K C 0.353 177.041 176.600 0.146 0.000 1.103 25 K CA -0.128 56.224 56.287 0.109 0.000 0.986 25 K CB 1.187 33.738 32.500 0.084 0.000 0.952 25 K HN 0.621 nan 8.250 nan 0.000 0.541 26 E N -0.203 120.123 120.200 0.210 0.000 2.437 26 E HA 0.280 4.630 4.350 0.001 0.000 0.280 26 E C -1.916 174.880 176.600 0.327 0.000 1.044 26 E CA -1.084 55.451 56.400 0.225 0.000 0.826 26 E CB 1.520 31.306 29.700 0.144 0.000 1.358 26 E HN 0.149 nan 8.360 nan 0.000 0.459 27 Y N -0.202 120.172 120.300 0.123 0.000 2.625 27 Y HA 0.786 5.336 4.550 0.000 0.000 0.338 27 Y C -1.748 174.134 175.900 -0.030 0.000 1.123 27 Y CA -1.115 56.945 58.100 -0.067 0.000 1.046 27 Y CB 1.202 39.548 38.460 -0.191 0.000 1.299 27 Y HN 0.502 nan 8.280 nan 0.000 0.464 28 F N -1.047 118.657 119.950 -0.409 0.000 2.693 28 F HA 0.691 5.218 4.527 -0.000 0.000 0.309 28 F C -2.292 173.317 175.800 -0.319 0.000 1.129 28 F CA -2.039 55.682 58.000 -0.466 0.000 0.948 28 F CB 0.932 39.775 39.000 -0.262 0.000 1.315 28 F HN 0.499 nan 8.300 nan 0.000 0.447 29 Y N 1.045 121.443 120.300 0.163 0.000 2.308 29 Y HA 0.471 5.022 4.550 0.002 0.000 0.329 29 Y C 1.053 177.069 175.900 0.192 0.000 1.111 29 Y CA -0.397 57.749 58.100 0.077 0.000 1.179 29 Y CB 1.475 39.976 38.460 0.070 0.000 1.201 29 Y HN 0.822 nan 8.280 nan 0.000 0.483 30 T N -0.901 113.786 114.554 0.222 0.000 2.860 30 T HA 0.109 4.459 4.350 0.001 0.000 0.299 30 T C 0.474 175.277 174.700 0.171 0.000 1.045 30 T CA -0.961 61.279 62.100 0.234 0.000 1.071 30 T CB 1.085 70.010 68.868 0.095 0.000 0.985 30 T HN 0.642 nan 8.240 nan 0.000 0.537 31 S N 0.512 116.290 115.700 0.131 0.000 2.552 31 S HA 0.232 4.702 4.470 0.001 0.000 0.289 31 S C 1.747 176.376 174.600 0.047 0.000 1.304 31 S CA -0.157 58.087 58.200 0.073 0.000 1.063 31 S CB -0.240 62.989 63.200 0.048 0.000 0.848 31 S HN 1.009 nan 8.310 nan 0.000 0.499 32 G N 3.834 112.653 108.800 0.033 0.000 2.586 32 G HA2 -0.114 3.847 3.960 0.001 0.000 0.215 32 G HA3 -0.114 3.847 3.960 0.001 0.000 0.215 32 G C 1.258 176.167 174.900 0.014 0.000 1.128 32 G CA 0.306 45.416 45.100 0.017 0.000 0.774 32 G HN 0.803 nan 8.290 nan 0.000 0.543 33 K N -0.566 119.846 120.400 0.019 0.000 2.296 33 K HA 0.053 4.373 4.320 0.001 0.000 0.200 33 K C 0.866 177.478 176.600 0.020 0.000 1.048 33 K CA -0.144 56.154 56.287 0.019 0.000 0.966 33 K CB -0.057 32.456 32.500 0.022 0.000 0.754 33 K HN 0.258 nan 8.250 nan 0.000 0.466 34 c N 1.552 120.158 118.600 0.010 0.000 2.689 34 c HA -0.015 4.555 4.570 0.001 0.000 0.409 34 c C 2.300 176.379 174.090 -0.019 0.000 1.293 34 c CA -0.316 56.003 56.329 -0.017 0.000 2.136 34 c CB 0.981 43.451 42.510 -0.066 0.000 2.719 34 c HN 0.524 nan 8.230 nan 0.000 0.644 35 S N 1.764 117.452 115.700 -0.020 0.000 2.402 35 S HA -0.069 4.402 4.470 0.001 0.000 0.229 35 S C 0.375 174.962 174.600 -0.023 0.000 1.021 35 S CA 1.004 59.208 58.200 0.007 0.000 0.974 35 S CB -0.274 62.971 63.200 0.074 0.000 0.800 35 S HN 0.837 nan 8.310 nan 0.000 0.484 36 N N 2.455 121.101 118.700 -0.090 0.000 2.314 36 N HA 0.494 5.234 4.740 0.001 0.000 0.304 36 N C -3.154 172.351 175.510 -0.008 0.000 1.073 36 N CA -1.598 51.421 53.050 -0.052 0.000 0.822 36 N CB 1.622 40.028 38.487 -0.135 0.000 1.280 36 N HN 0.216 nan 8.380 nan 0.000 0.489 37 P HA 0.407 nan 4.420 nan 0.000 0.275 37 P C -1.203 176.169 177.300 0.121 0.000 1.227 37 P CA -0.280 62.856 63.100 0.061 0.000 0.781 37 P CB 1.068 32.791 31.700 0.038 0.000 0.906 38 A N 2.219 125.084 122.820 0.075 0.000 2.586 38 A HA 0.612 4.932 4.320 0.001 0.000 0.290 38 A C -1.516 176.040 177.584 -0.047 0.000 1.086 38 A CA -0.549 51.524 52.037 0.061 0.000 0.665 38 A CB 1.264 20.320 19.000 0.093 0.000 1.279 38 A HN 0.274 nan 8.150 nan 0.000 0.423 39 V N 0.432 120.223 119.914 -0.204 0.000 2.555 39 V HA 0.598 4.719 4.120 0.001 0.000 0.302 39 V C -0.553 175.189 176.094 -0.586 0.000 1.038 39 V CA -0.570 61.455 62.300 -0.459 0.000 0.887 39 V CB 1.685 33.119 31.823 -0.649 0.000 0.991 39 V HN 0.736 nan 8.190 nan 0.000 0.434 40 V N 4.918 124.336 119.914 -0.827 0.000 2.459 40 V HA 0.510 4.630 4.120 0.001 0.000 0.295 40 V C -0.671 174.979 176.094 -0.739 0.000 1.029 40 V CA -0.452 61.378 62.300 -0.783 0.000 0.874 40 V CB 1.617 32.731 31.823 -1.182 0.000 0.985 40 V HN 0.677 nan 8.190 nan 0.000 0.438 41 F N 3.554 123.435 119.950 -0.115 0.000 2.415 41 F HA 0.521 5.049 4.527 0.002 0.000 0.348 41 F C 0.204 176.033 175.800 0.049 0.000 1.119 41 F CA -0.769 57.250 58.000 0.032 0.000 1.069 41 F CB 1.811 40.897 39.000 0.143 0.000 1.124 41 F HN 0.164 nan 8.300 nan 0.000 0.472 42 V N 2.973 123.047 119.914 0.266 0.000 2.383 42 V HA 0.261 4.382 4.120 0.001 0.000 0.275 42 V C 0.365 176.580 176.094 0.202 0.000 1.036 42 V CA -0.740 61.687 62.300 0.211 0.000 0.889 42 V CB 1.210 33.158 31.823 0.209 0.000 0.985 42 V HN 0.884 nan 8.190 nan 0.000 0.459 43 T N 2.613 117.269 114.554 0.169 0.000 2.788 43 T HA 0.306 4.657 4.350 0.001 0.000 0.280 43 T C 1.215 175.974 174.700 0.098 0.000 0.984 43 T CA -0.479 61.707 62.100 0.143 0.000 0.972 43 T CB 0.826 69.775 68.868 0.134 0.000 1.039 43 T HN 0.561 nan 8.240 nan 0.000 0.530 44 R N 0.288 120.828 120.500 0.066 0.000 2.120 44 R HA -0.007 4.334 4.340 0.001 0.000 0.234 44 R C 1.829 178.144 176.300 0.025 0.000 1.123 44 R CA 1.248 57.367 56.100 0.032 0.000 0.975 44 R CB -0.274 30.020 30.300 -0.011 0.000 0.866 44 R HN 0.590 nan 8.270 nan 0.000 0.446 45 K N 0.869 121.282 120.400 0.022 0.000 2.520 45 K HA 0.111 4.431 4.320 0.001 0.000 0.205 45 K C -0.281 176.345 176.600 0.043 0.000 1.035 45 K CA -0.115 56.185 56.287 0.022 0.000 1.188 45 K CB 0.243 32.748 32.500 0.007 0.000 0.894 45 K HN 0.174 nan 8.250 nan 0.000 0.497 46 N N 1.399 120.135 118.700 0.060 0.000 2.741 46 N HA -0.198 4.542 4.740 0.001 0.000 0.250 46 N C -0.662 174.900 175.510 0.087 0.000 1.115 46 N CA 0.924 54.019 53.050 0.074 0.000 0.724 46 N CB -0.904 37.618 38.487 0.058 0.000 1.090 46 N HN 0.359 nan 8.380 nan 0.000 0.558 47 R N 0.592 121.148 120.500 0.093 0.000 2.528 47 R HA 0.322 4.662 4.340 0.001 0.000 0.271 47 R C 0.424 176.799 176.300 0.124 0.000 1.056 47 R CA -0.159 56.001 56.100 0.100 0.000 1.117 47 R CB 0.791 31.148 30.300 0.096 0.000 1.085 47 R HN 0.148 nan 8.270 nan 0.000 0.530 48 Q N 1.375 121.247 119.800 0.121 0.000 2.413 48 Q HA 0.278 4.619 4.340 0.001 0.000 0.258 48 Q C -1.163 174.895 176.000 0.097 0.000 1.037 48 Q CA -0.488 55.383 55.803 0.113 0.000 0.764 48 Q CB 2.162 30.978 28.738 0.130 0.000 1.217 48 Q HN 0.267 nan 8.270 nan 0.000 0.490 49 V N 2.531 122.521 119.914 0.126 0.000 2.407 49 V HA 0.232 4.352 4.120 0.001 0.000 0.278 49 V C 0.155 176.324 176.094 0.126 0.000 1.037 49 V CA -0.665 61.731 62.300 0.159 0.000 0.900 49 V CB 1.243 33.212 31.823 0.243 0.000 0.983 49 V HN 0.857 nan 8.190 nan 0.000 0.459 50 c N 4.633 123.298 118.600 0.109 0.000 2.463 50 c HA 0.846 5.416 4.570 0.001 0.000 0.380 50 c C 0.729 174.941 174.090 0.203 0.000 1.264 50 c CA -0.240 56.139 56.329 0.084 0.000 2.161 50 c CB 0.085 42.634 42.510 0.066 0.000 2.515 50 c HN 1.056 nan 8.230 nan 0.000 0.565 51 A N 2.654 125.553 122.820 0.132 0.000 2.587 51 A HA 0.669 4.989 4.320 0.001 0.000 0.293 51 A C -0.888 176.556 177.584 -0.232 0.000 1.087 51 A CA -0.473 51.600 52.037 0.061 0.000 0.692 51 A CB 0.891 19.878 19.000 -0.021 0.000 1.291 51 A HN 0.765 nan 8.150 nan 0.000 0.407 52 N N 0.935 119.274 118.700 -0.603 0.000 2.422 52 N HA 0.315 5.055 4.740 0.001 0.000 0.264 52 N C -1.970 173.201 175.510 -0.565 0.000 1.063 52 N CA -1.861 50.606 53.050 -0.971 0.000 0.959 52 N CB 1.410 39.243 38.487 -1.090 0.000 1.087 52 N HN 0.162 nan 8.380 nan 0.000 0.483 53 P HA -0.166 nan 4.420 nan 0.000 0.218 53 P C 0.762 177.919 177.300 -0.238 0.000 1.146 53 P CA 1.273 64.229 63.100 -0.240 0.000 0.813 53 P CB 0.197 31.835 31.700 -0.103 0.000 0.778 54 E N -0.930 119.116 120.200 -0.258 0.000 2.427 54 E HA -0.050 4.301 4.350 0.001 0.000 0.196 54 E C 0.361 176.830 176.600 -0.218 0.000 1.028 54 E CA 0.342 56.624 56.400 -0.196 0.000 0.864 54 E CB -0.275 29.331 29.700 -0.157 0.000 0.813 54 E HN 0.044 nan 8.360 nan 0.000 0.514 55 K N 2.057 122.261 120.400 -0.327 0.000 2.350 55 K HA 0.024 4.345 4.320 0.001 0.000 0.279 55 K C 0.651 177.053 176.600 -0.329 0.000 1.027 55 K CA 0.098 56.177 56.287 -0.346 0.000 0.969 55 K CB 1.486 33.641 32.500 -0.575 0.000 0.954 55 K HN 0.069 nan 8.250 nan 0.000 0.474 56 K N 3.888 124.192 120.400 -0.161 0.000 2.032 56 K HA -0.137 4.184 4.320 0.001 0.000 0.209 56 K C 1.822 178.369 176.600 -0.088 0.000 1.048 56 K CA 1.530 57.763 56.287 -0.090 0.000 0.927 56 K CB -0.088 32.407 32.500 -0.007 0.000 0.712 56 K HN 0.778 nan 8.250 nan 0.000 0.441 57 W N 0.495 121.705 121.300 -0.150 0.000 2.350 57 W HA -0.140 4.521 4.660 0.002 0.000 0.289 57 W C 1.253 177.553 176.519 -0.366 0.000 1.215 57 W CA 0.503 57.685 57.345 -0.272 0.000 1.236 57 W CB -0.817 28.418 29.460 -0.375 0.000 1.130 57 W HN -0.123 nan 8.180 nan 0.000 0.541 58 V N 2.272 121.634 119.914 -0.920 0.000 2.358 58 V HA -0.236 3.884 4.120 0.001 0.000 0.246 58 V C 2.842 178.805 176.094 -0.219 0.000 1.047 58 V CA 2.150 64.001 62.300 -0.748 0.000 1.035 58 V CB -0.793 30.474 31.823 -0.926 0.000 0.658 58 V HN 0.109 nan 8.190 nan 0.000 0.452 59 R N -0.432 119.942 120.500 -0.211 0.000 2.115 59 R HA -0.079 4.262 4.340 0.001 0.000 0.226 59 R C 2.308 178.597 176.300 -0.018 0.000 1.100 59 R CA 0.918 56.958 56.100 -0.100 0.000 0.980 59 R CB -0.153 30.094 30.300 -0.089 0.000 0.875 59 R HN 0.488 nan 8.270 nan 0.000 0.445 60 E N -0.008 120.208 120.200 0.028 0.000 2.072 60 E HA -0.153 4.197 4.350 0.001 0.000 0.190 60 E C 1.793 178.520 176.600 0.211 0.000 0.982 60 E CA 1.131 57.598 56.400 0.111 0.000 0.803 60 E CB -0.154 29.633 29.700 0.145 0.000 0.755 60 E HN 0.326 nan 8.360 nan 0.000 0.453 61 Y N 0.979 121.284 120.300 0.010 0.000 2.181 61 Y HA -0.099 4.452 4.550 0.001 0.000 0.288 61 Y C 2.384 178.258 175.900 -0.043 0.000 1.146 61 Y CA 0.235 58.317 58.100 -0.030 0.000 1.164 61 Y CB -0.690 37.682 38.460 -0.145 0.000 0.982 61 Y HN 0.005 nan 8.280 nan 0.000 0.515 62 I N 0.070 120.674 120.570 0.056 0.000 2.208 62 I HA -0.361 3.809 4.170 0.001 0.000 0.245 62 I C 2.521 178.572 176.117 -0.109 0.000 1.097 62 I CA 1.664 62.789 61.300 -0.291 0.000 1.363 62 I CB -0.442 37.244 38.000 -0.523 0.000 1.051 62 I HN 0.325 nan 8.210 nan 0.000 0.413 63 N N 0.803 119.493 118.700 -0.018 0.000 2.166 63 N HA -0.210 4.531 4.740 0.001 0.000 0.186 63 N C 1.913 177.443 175.510 0.034 0.000 1.019 63 N CA 1.828 54.890 53.050 0.020 0.000 0.856 63 N CB 0.071 38.577 38.487 0.031 0.000 0.993 63 N HN 0.375 nan 8.380 nan 0.000 0.426 64 S N -0.174 115.546 115.700 0.033 0.000 2.515 64 S HA 0.034 4.505 4.470 0.001 0.000 0.231 64 S C 1.829 176.444 174.600 0.026 0.000 0.987 64 S CA 0.241 58.450 58.200 0.014 0.000 0.936 64 S CB -0.073 63.109 63.200 -0.030 0.000 0.766 64 S HN 0.330 nan 8.310 nan 0.000 0.528 65 L N 0.093 121.354 121.223 0.063 0.000 2.556 65 L HA 0.363 4.704 4.340 0.001 0.000 0.226 65 L C 0.717 177.686 176.870 0.165 0.000 1.089 65 L CA 0.147 55.065 54.840 0.131 0.000 0.864 65 L CB 0.066 42.270 42.059 0.242 0.000 1.067 65 L HN 0.170 nan 8.230 nan 0.000 0.477 66 E N 0.590 120.877 120.200 0.145 0.000 2.313 66 E HA 0.195 4.546 4.350 0.001 0.000 0.272 66 E C 0.364 177.020 176.600 0.094 0.000 1.038 66 E CA -0.282 56.208 56.400 0.149 0.000 0.863 66 E CB 1.360 31.150 29.700 0.149 0.000 1.060 66 E HN -0.013 nan 8.360 nan 0.000 0.402 67 M N 0.892 120.542 119.600 0.084 0.000 2.654 67 M HA 0.105 4.585 4.480 0.001 0.000 0.217 67 M C 0.370 176.701 176.300 0.052 0.000 1.183 67 M CA 0.275 55.610 55.300 0.059 0.000 0.991 67 M CB -1.225 31.406 32.600 0.052 0.000 1.749 67 M HN 0.296 nan 8.290 nan 0.000 0.475 68 S N 0.000 115.735 115.700 0.059 0.000 2.498 68 S HA 0.000 4.471 4.470 0.001 0.000 0.327 68 S CA 0.000 58.230 58.200 0.050 0.000 1.107 68 S CB 0.000 63.229 63.200 0.048 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517