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 2xok_1_S DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.283 176.300 -0.028 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.590 32.600 -0.016 0.000 0.000 2 Q N 0.900 120.679 119.800 -0.036 0.000 2.324 2 Q HA 0.300 4.640 4.340 -0.000 0.000 0.207 2 Q C 1.933 177.890 176.000 -0.071 0.000 0.928 2 Q CA 0.911 56.681 55.803 -0.056 0.000 0.890 2 Q CB 0.548 29.254 28.738 -0.053 0.000 1.001 2 Q HN 0.506 nan 8.270 nan 0.000 0.517 3 L N 0.539 121.731 121.223 -0.052 0.000 2.131 3 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 3 L C 2.200 179.044 176.870 -0.045 0.000 1.092 3 L CA 0.678 55.488 54.840 -0.049 0.000 0.759 3 L CB -0.168 41.872 42.059 -0.032 0.000 0.903 3 L HN 0.019 nan 8.230 nan 0.000 0.435 4 V N -0.450 119.444 119.914 -0.034 0.000 2.626 4 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 4 V C 2.229 178.311 176.094 -0.021 0.000 1.067 4 V CA 1.316 63.605 62.300 -0.017 0.000 1.081 4 V CB -0.238 31.581 31.823 -0.007 0.000 0.686 4 V HN 0.353 nan 8.190 nan 0.000 0.468 5 L N -0.163 121.022 121.223 -0.063 0.000 2.072 5 L HA -0.053 4.286 4.340 -0.000 0.000 0.205 5 L C 2.655 179.359 176.870 -0.277 0.000 1.079 5 L CA 1.453 56.216 54.840 -0.129 0.000 0.752 5 L CB -0.540 41.412 42.059 -0.178 0.000 0.906 5 L HN 0.324 nan 8.230 nan 0.000 0.436 6 A N -0.325 122.355 122.820 -0.235 0.000 1.877 6 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 6 A C 2.355 179.893 177.584 -0.078 0.000 1.186 6 A CA 1.668 53.570 52.037 -0.225 0.000 0.620 6 A CB -0.819 18.096 19.000 -0.143 0.000 0.822 6 A HN 0.403 nan 8.150 nan 0.000 0.443 7 A N -0.926 121.876 122.820 -0.029 0.000 2.168 7 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 7 A C 2.001 179.619 177.584 0.058 0.000 1.152 7 A CA 1.571 53.617 52.037 0.015 0.000 0.716 7 A CB -0.352 18.651 19.000 0.005 0.000 0.794 7 A HN 0.541 nan 8.150 nan 0.000 0.465 8 K N -1.288 119.168 120.400 0.093 0.000 2.103 8 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 8 K C 1.510 178.257 176.600 0.245 0.000 1.052 8 K CA 1.413 57.796 56.287 0.161 0.000 0.945 8 K CB -0.232 32.389 32.500 0.202 0.000 0.722 8 K HN 0.703 nan 8.250 nan 0.000 0.443 9 Y N -0.133 120.150 120.300 -0.028 0.000 2.243 9 Y HA -0.085 4.464 4.550 -0.000 0.000 0.293 9 Y C 2.143 178.024 175.900 -0.031 0.000 1.124 9 Y CA 0.303 58.381 58.100 -0.035 0.000 1.159 9 Y CB 0.149 38.590 38.460 -0.032 0.000 1.008 9 Y HN -0.015 nan 8.280 nan 0.000 0.527 10 I N -0.390 120.269 120.570 0.147 0.000 2.252 10 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 10 I C 2.619 178.763 176.117 0.045 0.000 1.102 10 I CA 1.300 62.643 61.300 0.071 0.000 1.385 10 I CB -0.604 37.425 38.000 0.048 0.000 1.064 10 I HN 0.248 nan 8.210 nan 0.000 0.414 11 G N 0.351 109.181 108.800 0.050 0.000 2.450 11 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 11 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 11 G C 1.765 176.674 174.900 0.015 0.000 1.130 11 G CA 0.857 45.976 45.100 0.032 0.000 0.760 11 G HN 0.502 nan 8.290 nan 0.000 0.557 12 A N 0.518 123.338 122.820 0.000 0.000 1.970 12 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 12 A C 2.627 180.184 177.584 -0.045 0.000 1.170 12 A CA 1.742 53.750 52.037 -0.049 0.000 0.645 12 A CB -0.650 18.270 19.000 -0.133 0.000 0.816 12 A HN 0.445 nan 8.150 nan 0.000 0.447 13 G N -0.159 108.626 108.800 -0.025 0.000 2.403 13 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.216 13 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.216 13 G C 1.355 176.255 174.900 0.001 0.000 1.154 13 G CA 0.901 45.992 45.100 -0.015 0.000 0.784 13 G HN 0.352 nan 8.290 nan 0.000 0.538 14 I N 1.764 122.339 120.570 0.008 0.000 2.614 14 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 14 I C 2.472 178.598 176.117 0.015 0.000 1.189 14 I CA 0.914 62.222 61.300 0.012 0.000 1.462 14 I CB -0.617 37.392 38.000 0.014 0.000 1.092 14 I HN 0.095 nan 8.210 nan 0.000 0.442 15 S N 0.567 116.277 115.700 0.016 0.000 2.481 15 S HA -0.083 4.386 4.470 -0.000 0.000 0.231 15 S C 1.857 176.477 174.600 0.034 0.000 0.996 15 S CA 1.306 59.522 58.200 0.026 0.000 0.942 15 S CB -0.240 62.979 63.200 0.032 0.000 0.768 15 S HN 0.540 nan 8.310 nan 0.000 0.520 16 T N 1.385 115.955 114.554 0.026 0.000 3.055 16 T HA 0.168 4.518 4.350 -0.000 0.000 0.265 16 T C 1.539 176.257 174.700 0.030 0.000 1.111 16 T CA 0.366 62.485 62.100 0.032 0.000 1.118 16 T CB -0.311 68.570 68.868 0.022 0.000 0.909 16 T HN 0.257 nan 8.240 nan 0.000 0.501 17 I N 2.194 122.779 120.570 0.025 0.000 2.493 17 I HA 0.006 4.175 4.170 -0.000 0.000 0.254 17 I C 2.723 178.856 176.117 0.027 0.000 1.160 17 I CA 0.952 62.266 61.300 0.023 0.000 1.445 17 I CB -0.626 37.385 38.000 0.018 0.000 1.086 17 I HN 0.331 nan 8.210 nan 0.000 0.433 18 G N 0.377 109.195 108.800 0.031 0.000 2.479 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 18 G C 1.635 176.557 174.900 0.037 0.000 1.115 18 G CA 0.419 45.539 45.100 0.034 0.000 0.757 18 G HN 0.346 nan 8.290 nan 0.000 0.560 19 L N -0.185 121.062 121.223 0.040 0.000 2.376 19 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 19 L C 2.613 179.505 176.870 0.037 0.000 1.133 19 L CA 0.043 54.908 54.840 0.041 0.000 0.816 19 L CB -0.244 41.842 42.059 0.044 0.000 0.933 19 L HN 0.227 nan 8.230 nan 0.000 0.449 20 L N -0.040 121.203 121.223 0.032 0.000 2.079 20 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 20 L C 2.383 179.273 176.870 0.032 0.000 1.081 20 L CA 1.682 56.541 54.840 0.030 0.000 0.752 20 L CB -0.454 41.620 42.059 0.025 0.000 0.896 20 L HN 0.259 nan 8.230 nan 0.000 0.433 21 G N -1.258 107.561 108.800 0.032 0.000 2.404 21 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 21 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 21 G C 1.572 176.494 174.900 0.037 0.000 1.174 21 G CA 0.610 45.729 45.100 0.032 0.000 0.780 21 G HN 0.545 nan 8.290 nan 0.000 0.537 22 A N 0.673 123.516 122.820 0.038 0.000 1.968 22 A HA 0.277 4.596 4.320 -0.000 0.000 0.217 22 A C 2.619 180.239 177.584 0.059 0.000 1.169 22 A CA 1.781 53.842 52.037 0.041 0.000 0.638 22 A CB -0.769 18.247 19.000 0.028 0.000 0.812 22 A HN 0.463 nan 8.150 nan 0.000 0.446 23 G N 0.125 108.958 108.800 0.054 0.000 2.404 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 23 G C 1.514 176.452 174.900 0.064 0.000 1.174 23 G CA 1.126 46.261 45.100 0.058 0.000 0.780 23 G HN 0.444 nan 8.290 nan 0.000 0.537 24 I N 1.178 121.781 120.570 0.055 0.000 2.353 24 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 24 I C 3.048 179.209 176.117 0.073 0.000 1.119 24 I CA 0.774 62.108 61.300 0.057 0.000 1.417 24 I CB -0.311 37.715 38.000 0.044 0.000 1.078 24 I HN 0.251 nan 8.210 nan 0.000 0.421 25 G N 1.735 110.578 108.800 0.072 0.000 2.491 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G C 1.536 176.513 174.900 0.128 0.000 1.180 25 G CA 0.744 45.892 45.100 0.080 0.000 0.774 25 G HN 0.186 nan 8.290 nan 0.000 0.562 26 I N 2.104 122.776 120.570 0.170 0.000 2.127 26 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 26 I C 3.332 179.633 176.117 0.306 0.000 1.075 26 I CA 1.294 62.772 61.300 0.297 0.000 1.334 26 I CB -1.640 36.547 38.000 0.310 0.000 1.040 26 I HN 0.275 nan 8.210 nan 0.000 0.405 27 A N 1.260 124.194 122.820 0.191 0.000 1.892 27 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 27 A C 2.433 180.119 177.584 0.170 0.000 1.188 27 A CA 1.904 54.037 52.037 0.160 0.000 0.631 27 A CB -0.959 18.096 19.000 0.093 0.000 0.822 27 A HN 0.416 nan 8.150 nan 0.000 0.447 28 I N -0.681 119.969 120.570 0.132 0.000 2.163 28 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 28 I C 2.395 178.573 176.117 0.102 0.000 1.085 28 I CA 1.455 62.814 61.300 0.099 0.000 1.347 28 I CB -0.356 37.688 38.000 0.072 0.000 1.044 28 I HN 0.186 nan 8.210 nan 0.000 0.408 29 V N 0.254 120.237 119.914 0.115 0.000 2.295 29 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 29 V C 2.207 178.307 176.094 0.011 0.000 1.049 29 V CA 1.970 64.296 62.300 0.044 0.000 1.024 29 V CB -0.643 31.189 31.823 0.014 0.000 0.648 29 V HN 0.246 nan 8.190 nan 0.000 0.447 30 F N 0.441 120.437 119.950 0.077 0.000 2.234 30 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 30 F C 2.381 178.216 175.800 0.058 0.000 1.087 30 F CA 1.226 59.270 58.000 0.075 0.000 1.340 30 F CB -0.595 38.441 39.000 0.060 0.000 1.031 30 F HN 0.081 nan 8.300 nan 0.000 0.500 31 A N -0.031 122.917 122.820 0.212 0.000 1.877 31 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 31 A C 2.366 180.000 177.584 0.084 0.000 1.186 31 A CA 1.753 53.866 52.037 0.127 0.000 0.620 31 A CB -1.276 17.782 19.000 0.096 0.000 0.822 31 A HN 0.297 nan 8.150 nan 0.000 0.443 32 A N -0.549 122.310 122.820 0.065 0.000 2.015 32 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 32 A C 2.096 179.696 177.584 0.027 0.000 1.163 32 A CA 1.345 53.404 52.037 0.037 0.000 0.646 32 A CB -0.435 18.580 19.000 0.025 0.000 0.806 32 A HN 0.561 nan 8.150 nan 0.000 0.448 33 L N 0.637 121.875 121.223 0.026 0.000 2.072 33 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 33 L C 2.292 179.183 176.870 0.035 0.000 1.079 33 L CA 2.370 57.222 54.840 0.019 0.000 0.752 33 L CB -0.529 41.516 42.059 -0.022 0.000 0.906 33 L HN 0.648 nan 8.230 nan 0.000 0.436 34 I N -2.851 117.756 120.570 0.062 0.000 2.617 34 I HA -0.141 4.029 4.170 -0.000 0.000 0.256 34 I C 1.956 178.088 176.117 0.025 0.000 1.167 34 I CA 0.929 62.256 61.300 0.045 0.000 1.469 34 I CB -0.594 37.447 38.000 0.067 0.000 1.098 34 I HN 0.193 nan 8.210 nan 0.000 0.436 35 N N 2.092 120.809 118.700 0.029 0.000 2.270 35 N HA -0.039 4.700 4.740 -0.000 0.000 0.181 35 N C 1.970 177.487 175.510 0.011 0.000 1.016 35 N CA 1.560 54.621 53.050 0.019 0.000 0.870 35 N CB -0.260 38.241 38.487 0.023 0.000 0.979 35 N HN 0.577 nan 8.380 nan 0.000 0.431 36 G N -0.021 108.786 108.800 0.011 0.000 2.443 36 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 36 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 36 G C 1.456 176.355 174.900 -0.002 0.000 1.131 36 G CA 0.426 45.529 45.100 0.005 0.000 0.775 36 G HN 0.204 nan 8.290 nan 0.000 0.547 37 V N 0.908 120.817 119.914 -0.008 0.000 3.406 37 V HA 0.012 4.132 4.120 -0.000 0.000 0.263 37 V C 2.313 178.396 176.094 -0.019 0.000 1.172 37 V CA 1.226 63.513 62.300 -0.022 0.000 1.140 37 V CB 0.424 32.219 31.823 -0.047 0.000 0.784 37 V HN 0.267 nan 8.190 nan 0.000 0.467 38 S N 0.105 115.800 115.700 -0.009 0.000 2.660 38 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 38 S C 1.778 176.374 174.600 -0.006 0.000 0.963 38 S CA 0.619 58.815 58.200 -0.007 0.000 0.932 38 S CB -0.062 63.138 63.200 -0.000 0.000 0.775 38 S HN 0.587 nan 8.310 nan 0.000 0.531 39 R N 0.210 120.706 120.500 -0.006 0.000 2.444 39 R HA 0.265 4.605 4.340 -0.000 0.000 0.201 39 R C 0.049 176.345 176.300 -0.007 0.000 0.861 39 R CA -0.145 55.952 56.100 -0.005 0.000 1.034 39 R CB 0.262 30.561 30.300 -0.001 0.000 1.347 39 R HN 0.134 nan 8.270 nan 0.000 0.659 40 N N -0.649 118.045 118.700 -0.010 0.000 6.891 40 N HA -0.130 4.610 4.740 -0.000 0.000 0.420 40 N C -2.398 173.108 175.510 -0.007 0.000 0.939 40 N CA 0.822 53.865 53.050 -0.011 0.000 1.300 40 N CB -1.092 37.387 38.487 -0.013 0.000 0.824 40 N HN 0.042 nan 8.380 nan 0.000 0.284 41 P HA 0.116 nan 4.420 nan 0.000 0.249 41 P C 0.004 177.297 177.300 -0.010 0.000 1.229 41 P CA 0.584 63.679 63.100 -0.009 0.000 0.788 41 P CB -0.149 31.548 31.700 -0.006 0.000 1.072 42 S N -0.564 115.131 115.700 -0.008 0.000 2.994 42 S HA 0.127 4.597 4.470 -0.000 0.000 0.247 42 S C 1.130 175.724 174.600 -0.009 0.000 1.323 42 S CA -0.619 57.579 58.200 -0.002 0.000 1.246 42 S CB -1.092 62.112 63.200 0.006 0.000 0.994 42 S HN -0.004 nan 8.310 nan 0.000 0.484 43 I N 1.201 121.752 120.570 -0.031 0.000 2.070 43 I HA 0.074 4.243 4.170 -0.000 0.000 0.224 43 I C 0.764 176.840 176.117 -0.069 0.000 1.049 43 I CA 1.364 62.621 61.300 -0.072 0.000 1.334 43 I CB -0.117 37.833 38.000 -0.084 0.000 1.095 43 I HN 0.209 nan 8.210 nan 0.000 0.391 44 K N 1.546 121.917 120.400 -0.049 0.000 2.249 44 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 44 K C -0.585 176.037 176.600 0.036 0.000 1.033 44 K CA 0.164 56.451 56.287 -0.001 0.000 0.946 44 K CB 0.168 32.664 32.500 -0.006 0.000 1.005 44 K HN 0.561 nan 8.250 nan 0.000 0.469 45 D N 1.789 122.236 120.400 0.079 0.000 10.822 45 D HA -0.209 4.431 4.640 -0.000 0.000 0.356 45 D C 0.016 176.350 176.300 0.057 0.000 3.123 45 D CA 1.515 55.554 54.000 0.064 0.000 2.621 45 D CB -0.348 40.475 40.800 0.038 0.000 1.197 45 D HN 0.754 nan 8.370 nan 0.000 0.942 46 T N -0.840 113.740 114.554 0.044 0.000 13.302 46 T HA -0.328 4.022 4.350 -0.000 0.000 0.419 46 T C 1.393 176.119 174.700 0.043 0.000 1.442 46 T CA 2.392 64.512 62.100 0.033 0.000 2.360 46 T CB -1.404 67.478 68.868 0.023 0.000 2.805 46 T HN 0.481 nan 8.240 nan 0.000 0.605 47 V N 0.515 120.466 119.914 0.062 0.000 2.446 47 V HA 0.135 4.255 4.120 -0.000 0.000 0.244 47 V C 1.828 178.002 176.094 0.134 0.000 1.039 47 V CA 2.172 64.515 62.300 0.072 0.000 1.045 47 V CB -0.498 31.358 31.823 0.056 0.000 0.681 47 V HN 0.482 nan 8.190 nan 0.000 0.459 48 F N 1.569 121.492 119.950 -0.045 0.000 2.186 48 F HA 0.040 4.567 4.527 0.000 0.000 0.299 48 F C -0.326 175.447 175.800 -0.044 0.000 1.090 48 F CA 0.688 58.655 58.000 -0.055 0.000 1.307 48 F CB -1.615 37.363 39.000 -0.037 0.000 1.019 48 F HN 0.260 nan 8.300 nan 0.000 0.489 49 P HA -0.148 nan 4.420 nan 0.000 0.223 49 P C 1.356 178.614 177.300 -0.069 0.000 1.144 49 P CA 1.708 64.784 63.100 -0.040 0.000 0.783 49 P CB -0.208 31.497 31.700 0.008 0.000 0.771 50 M N -3.014 116.550 119.600 -0.060 0.000 2.421 50 M HA 0.230 4.710 4.480 -0.000 0.000 0.258 50 M C 1.892 178.131 176.300 -0.102 0.000 1.122 50 M CA 0.330 55.593 55.300 -0.062 0.000 1.078 50 M CB -0.039 32.543 32.600 -0.030 0.000 1.380 50 M HN -0.151 nan 8.290 nan 0.000 0.499 51 A N 1.320 124.042 122.820 -0.163 0.000 1.872 51 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 51 A C 1.974 179.360 177.584 -0.330 0.000 1.187 51 A CA 1.269 53.153 52.037 -0.255 0.000 0.614 51 A CB -0.582 18.281 19.000 -0.228 0.000 0.826 51 A HN 0.424 nan 8.150 nan 0.000 0.442 52 I N -0.573 119.759 120.570 -0.397 0.000 3.059 52 I HA -0.049 4.121 4.170 -0.000 0.000 0.270 52 I C 2.215 178.343 176.117 0.019 0.000 1.238 52 I CA 0.330 61.530 61.300 -0.167 0.000 1.478 52 I CB -0.044 37.778 38.000 -0.298 0.000 1.097 52 I HN 0.321 nan 8.210 nan 0.000 0.455 53 L N 0.719 121.900 121.223 -0.070 0.000 2.093 53 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 53 L C 2.400 179.250 176.870 -0.034 0.000 1.085 53 L CA 1.502 56.317 54.840 -0.041 0.000 0.755 53 L CB -0.391 41.636 42.059 -0.053 0.000 0.904 53 L HN 0.258 nan 8.230 nan 0.000 0.435 54 G N -0.801 107.977 108.800 -0.037 0.000 2.421 54 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 54 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 54 G C 1.392 176.302 174.900 0.017 0.000 1.143 54 G CA 0.628 45.714 45.100 -0.023 0.000 0.784 54 G HN 0.470 nan 8.290 nan 0.000 0.541 55 F N 2.489 122.398 119.950 -0.067 0.000 2.146 55 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 55 F C 2.631 178.439 175.800 0.012 0.000 1.096 55 F CA 1.308 59.320 58.000 0.021 0.000 1.275 55 F CB -0.343 38.718 39.000 0.103 0.000 1.008 55 F HN 0.200 nan 8.300 nan 0.000 0.480 56 A N 1.133 123.719 122.820 -0.391 0.000 1.902 56 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 56 A C 2.261 179.645 177.584 -0.333 0.000 1.181 56 A CA 1.790 53.541 52.037 -0.478 0.000 0.623 56 A CB -1.280 17.624 19.000 -0.160 0.000 0.818 56 A HN 0.518 nan 8.150 nan 0.000 0.443 57 L N -0.816 120.294 121.223 -0.187 0.000 2.376 57 L HA -0.043 4.296 4.340 -0.000 0.000 0.219 57 L C 2.512 179.318 176.870 -0.107 0.000 1.133 57 L CA 1.184 55.954 54.840 -0.116 0.000 0.816 57 L CB -0.142 41.881 42.059 -0.061 0.000 0.933 57 L HN 0.444 nan 8.230 nan 0.000 0.449 58 S N -1.157 114.456 115.700 -0.145 0.000 2.502 58 S HA -0.016 4.454 4.470 -0.000 0.000 0.215 58 S C 1.691 176.210 174.600 -0.134 0.000 1.009 58 S CA 0.025 58.171 58.200 -0.091 0.000 0.908 58 S CB 0.202 63.389 63.200 -0.021 0.000 0.801 58 S HN 0.327 nan 8.310 nan 0.000 0.505 59 E N 0.461 120.477 120.200 -0.307 0.000 2.474 59 E HA 0.192 4.542 4.350 -0.000 0.000 0.194 59 E C 1.582 178.047 176.600 -0.225 0.000 1.041 59 E CA 0.368 56.587 56.400 -0.301 0.000 0.874 59 E CB 0.142 29.488 29.700 -0.591 0.000 0.914 59 E HN 0.543 nan 8.360 nan 0.000 0.498 60 A N 0.210 122.905 122.820 -0.209 0.000 2.119 60 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 60 A C 2.146 179.711 177.584 -0.032 0.000 1.153 60 A CA 1.102 53.036 52.037 -0.170 0.000 0.692 60 A CB -0.318 18.595 19.000 -0.145 0.000 0.799 60 A HN 0.147 nan 8.150 nan 0.000 0.458 61 T N -0.217 114.339 114.554 0.004 0.000 2.701 61 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 61 T C 2.029 176.768 174.700 0.066 0.000 1.040 61 T CA 1.476 63.618 62.100 0.070 0.000 1.147 61 T CB -0.575 68.315 68.868 0.036 0.000 0.865 61 T HN 0.538 nan 8.240 nan 0.000 0.426 62 G N 1.068 109.873 108.800 0.009 0.000 2.422 62 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 62 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 62 G C 1.489 176.390 174.900 0.002 0.000 1.140 62 G CA 0.382 45.489 45.100 0.012 0.000 0.775 62 G HN 0.427 nan 8.290 nan 0.000 0.545 63 L N -1.032 120.155 121.223 -0.060 0.000 2.109 63 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 63 L C 2.507 179.341 176.870 -0.061 0.000 1.086 63 L CA 0.468 55.240 54.840 -0.114 0.000 0.760 63 L CB -0.287 41.637 42.059 -0.224 0.000 0.910 63 L HN 0.166 nan 8.230 nan 0.000 0.437 64 F N -1.556 118.377 119.950 -0.028 0.000 2.502 64 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 64 F C 2.436 178.237 175.800 0.003 0.000 1.111 64 F CA 0.195 58.187 58.000 -0.014 0.000 1.445 64 F CB 0.120 39.109 39.000 -0.018 0.000 1.081 64 F HN 0.213 nan 8.300 nan 0.000 0.558 65 C N -0.652 118.761 119.300 0.188 0.000 2.525 65 C HA 0.106 4.566 4.460 -0.000 0.000 0.291 65 C C 2.441 177.505 174.990 0.122 0.000 1.351 65 C CA 0.033 59.127 59.018 0.127 0.000 1.771 65 C CB -0.916 26.880 27.740 0.093 0.000 2.177 65 C HN 0.422 nan 8.230 nan 0.000 0.510 66 L N 0.615 121.907 121.223 0.115 0.000 2.291 66 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 66 L C 2.225 179.219 176.870 0.206 0.000 1.120 66 L CA 1.454 56.392 54.840 0.164 0.000 0.799 66 L CB -0.538 41.570 42.059 0.082 0.000 0.925 66 L HN 0.351 nan 8.230 nan 0.000 0.446 67 M N -2.014 117.668 119.600 0.136 0.000 2.132 67 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 67 M C 1.870 178.268 176.300 0.164 0.000 1.065 67 M CA 1.477 56.860 55.300 0.139 0.000 1.122 67 M CB 0.035 32.722 32.600 0.145 0.000 1.365 67 M HN 0.094 nan 8.290 nan 0.000 0.411 68 V N -0.340 119.659 119.914 0.141 0.000 2.667 68 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 68 V C 2.402 178.550 176.094 0.091 0.000 1.065 68 V CA 1.723 64.084 62.300 0.101 0.000 1.083 68 V CB -1.062 30.804 31.823 0.072 0.000 0.692 68 V HN 0.678 nan 8.190 nan 0.000 0.468 69 S N 0.011 115.780 115.700 0.116 0.000 2.371 69 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 69 S C 1.869 176.473 174.600 0.006 0.000 1.029 69 S CA 1.120 59.353 58.200 0.055 0.000 0.978 69 S CB -0.689 62.550 63.200 0.064 0.000 0.833 69 S HN 0.420 nan 8.310 nan 0.000 0.466 70 F N 1.003 120.950 119.950 -0.004 0.000 2.502 70 F HA 0.301 4.828 4.527 -0.000 0.000 0.298 70 F C 1.920 177.718 175.800 -0.004 0.000 1.111 70 F CA 0.129 58.122 58.000 -0.011 0.000 1.445 70 F CB -0.306 38.689 39.000 -0.008 0.000 1.081 70 F HN 0.214 nan 8.300 nan 0.000 0.558 71 L N -0.553 120.764 121.223 0.157 0.000 2.109 71 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 71 L C 1.631 178.531 176.870 0.049 0.000 1.086 71 L CA 1.571 56.467 54.840 0.095 0.000 0.760 71 L CB -0.414 41.695 42.059 0.084 0.000 0.910 71 L HN 0.052 nan 8.230 nan 0.000 0.437 72 L N -0.960 120.277 121.223 0.024 0.000 2.645 72 L HA 0.158 4.498 4.340 -0.000 0.000 0.234 72 L C 0.242 177.083 176.870 -0.048 0.000 1.165 72 L CA -0.090 54.753 54.840 0.005 0.000 0.944 72 L CB -0.038 42.027 42.059 0.011 0.000 1.149 72 L HN 0.212 nan 8.230 nan 0.000 0.446 73 L N -1.730 119.440 121.223 -0.089 0.000 2.218 73 L HA 0.947 5.287 4.340 -0.000 0.000 0.243 73 L C -1.014 175.788 176.870 -0.114 0.000 1.132 73 L CA -0.683 54.040 54.840 -0.194 0.000 1.052 73 L CB 1.856 43.680 42.059 -0.392 0.000 1.599 73 L 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