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 2rb3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcPS 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 0.000 177.491 177.584 -0.155 0.000 1.274 2 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 3 G N -0.916 107.778 108.800 -0.177 0.000 3.107 3 G HA2 0.586 4.545 3.960 -0.002 0.000 0.233 3 G HA3 0.586 4.545 3.960 -0.002 0.000 0.233 3 G C -0.662 174.042 174.900 -0.325 0.000 1.168 3 G CA -0.199 44.717 45.100 -0.307 0.000 0.801 3 G HN 0.620 nan 8.290 nan 0.000 0.605 4 F N 0.183 120.109 119.950 -0.041 0.000 2.664 4 F HA 0.241 4.767 4.527 -0.002 0.000 0.303 4 F C 2.235 177.843 175.800 -0.320 0.000 1.092 4 F CA -0.805 57.091 58.000 -0.174 0.000 1.305 4 F CB -0.177 38.718 39.000 -0.175 0.000 1.054 4 F HN 0.399 nan 8.300 nan 0.000 0.565 5 c N 0.548 119.118 118.600 -0.051 0.000 2.413 5 c HA -0.176 4.393 4.570 -0.002 0.000 0.276 5 c C 2.836 176.851 174.090 -0.125 0.000 1.236 5 c CA 1.607 57.878 56.329 -0.097 0.000 1.735 5 c CB -0.527 41.954 42.510 -0.049 0.000 2.031 5 c HN 0.384 nan 8.230 nan 0.000 0.474 6 E N -0.049 120.113 120.200 -0.064 0.000 2.072 6 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 6 E C 2.288 178.821 176.600 -0.112 0.000 0.982 6 E CA 1.124 57.497 56.400 -0.046 0.000 0.803 6 E CB -1.030 28.703 29.700 0.055 0.000 0.755 6 E HN 0.597 nan 8.360 nan 0.000 0.453 7 V N 0.856 120.718 119.914 -0.087 0.000 2.427 7 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 7 V C 2.467 178.344 176.094 -0.361 0.000 1.051 7 V CA 1.769 63.977 62.300 -0.153 0.000 1.048 7 V CB -0.236 31.629 31.823 0.070 0.000 0.666 7 V HN 0.421 nan 8.190 nan 0.000 0.456 8 c N 0.491 118.707 118.600 -0.640 0.000 2.413 8 c HA -0.184 4.385 4.570 -0.002 0.000 0.276 8 c C 2.756 176.683 174.090 -0.272 0.000 1.236 8 c CA 1.855 57.732 56.329 -0.753 0.000 1.735 8 c CB -1.157 40.856 42.510 -0.828 0.000 2.031 8 c HN 0.613 nan 8.230 nan 0.000 0.474 9 K N 0.280 120.556 120.400 -0.206 0.000 2.057 9 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 9 K C 2.275 178.821 176.600 -0.091 0.000 1.049 9 K CA 1.365 57.587 56.287 -0.108 0.000 0.931 9 K CB -0.238 32.211 32.500 -0.086 0.000 0.714 9 K HN 0.567 nan 8.250 nan 0.000 0.440 10 K N 0.749 121.062 120.400 -0.145 0.000 2.057 10 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 10 K C 2.189 178.762 176.600 -0.044 0.000 1.049 10 K CA 0.971 57.173 56.287 -0.142 0.000 0.931 10 K CB -0.219 32.092 32.500 -0.316 0.000 0.714 10 K HN 0.028 nan 8.250 nan 0.000 0.440 11 L N 1.047 122.250 121.223 -0.035 0.000 2.005 11 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 11 L C 2.079 179.027 176.870 0.131 0.000 1.072 11 L CA 1.451 56.340 54.840 0.081 0.000 0.744 11 L CB -0.357 41.779 42.059 0.128 0.000 0.895 11 L HN -0.132 nan 8.230 nan 0.000 0.433 12 V N 0.204 120.167 119.914 0.083 0.000 2.490 12 V HA -0.181 3.938 4.120 -0.002 0.000 0.250 12 V C 2.608 178.733 176.094 0.053 0.000 1.061 12 V CA 1.561 63.907 62.300 0.077 0.000 1.064 12 V CB -1.670 30.191 31.823 0.063 0.000 0.670 12 V HN 0.644 nan 8.190 nan 0.000 0.461 13 G N -1.177 107.647 108.800 0.040 0.000 2.418 13 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.217 13 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.217 13 G C 1.532 176.459 174.900 0.046 0.000 1.158 13 G CA 1.142 46.259 45.100 0.029 0.000 0.771 13 G HN 0.562 nan 8.290 nan 0.000 0.545 14 Y N 1.181 121.467 120.300 -0.023 0.000 2.163 14 Y HA -0.001 4.549 4.550 -0.001 0.000 0.288 14 Y C 2.602 178.484 175.900 -0.030 0.000 1.136 14 Y CA 1.308 59.393 58.100 -0.025 0.000 1.147 14 Y CB -0.259 38.200 38.460 -0.001 0.000 0.987 14 Y HN 0.112 nan 8.280 nan 0.000 0.509 15 L N -0.140 121.076 121.223 -0.012 0.000 2.046 15 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 15 L C 2.278 179.068 176.870 -0.132 0.000 1.077 15 L CA 1.763 56.552 54.840 -0.085 0.000 0.747 15 L CB -0.776 41.304 42.059 0.036 0.000 0.896 15 L HN 0.196 nan 8.230 nan 0.000 0.432 16 D N 0.441 120.795 120.400 -0.077 0.000 2.116 16 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 16 D C 2.276 178.510 176.300 -0.109 0.000 0.998 16 D CA 1.495 55.455 54.000 -0.067 0.000 0.836 16 D CB 0.075 40.857 40.800 -0.031 0.000 0.951 16 D HN 0.157 nan 8.370 nan 0.000 0.449 17 R N -0.554 119.853 120.500 -0.156 0.000 2.236 17 R HA 0.144 4.483 4.340 -0.002 0.000 0.208 17 R C 1.214 177.373 176.300 -0.235 0.000 1.036 17 R CA 0.639 56.637 56.100 -0.171 0.000 1.001 17 R CB 0.039 30.243 30.300 -0.160 0.000 0.896 17 R HN 0.250 nan 8.270 nan 0.000 0.464 18 N N -0.334 118.167 118.700 -0.332 0.000 2.171 18 N HA 0.160 4.899 4.740 -0.002 0.000 0.212 18 N C -0.260 175.111 175.510 -0.232 0.000 1.184 18 N CA 0.130 52.959 53.050 -0.368 0.000 0.888 18 N CB 1.190 39.251 38.487 -0.711 0.000 1.038 18 N HN 0.036 nan 8.380 nan 0.000 0.517 19 L N 1.356 122.479 121.223 -0.167 0.000 2.333 19 L HA 0.360 4.700 4.340 -0.002 0.000 0.269 19 L C 0.159 176.985 176.870 -0.073 0.000 1.010 19 L CA -0.891 53.889 54.840 -0.099 0.000 0.818 19 L CB 1.853 43.871 42.059 -0.068 0.000 1.306 19 L HN -0.113 nan 8.230 nan 0.000 0.430 20 E N 1.247 121.416 120.200 -0.053 0.000 2.390 20 E HA 0.009 4.358 4.350 -0.002 0.000 0.261 20 E C 0.226 176.808 176.600 -0.030 0.000 1.076 20 E CA -0.209 56.167 56.400 -0.040 0.000 0.905 20 E CB 1.217 30.899 29.700 -0.031 0.000 0.984 20 E HN 0.440 nan 8.360 nan 0.000 0.427 21 K N 1.538 121.922 120.400 -0.026 0.000 2.147 21 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 21 K C 0.357 176.950 176.600 -0.012 0.000 1.049 21 K CA 0.878 57.154 56.287 -0.018 0.000 0.936 21 K CB 0.206 32.695 32.500 -0.018 0.000 0.722 21 K HN 0.318 nan 8.250 nan 0.000 0.446 22 N N 0.981 119.673 118.700 -0.014 0.000 2.376 22 N HA 0.033 4.772 4.740 -0.002 0.000 0.249 22 N C -0.783 174.722 175.510 -0.009 0.000 1.140 22 N CA 0.019 53.063 53.050 -0.010 0.000 0.870 22 N CB 1.076 39.557 38.487 -0.010 0.000 1.124 22 N HN -0.059 nan 8.380 nan 0.000 0.505 23 S N 0.337 116.031 115.700 -0.009 0.000 2.580 23 S HA 0.116 4.585 4.470 -0.002 0.000 0.274 23 S C 0.748 175.347 174.600 -0.002 0.000 1.329 23 S CA -0.093 58.102 58.200 -0.007 0.000 1.036 23 S CB 1.534 64.728 63.200 -0.011 0.000 0.919 23 S HN 0.236 nan 8.310 nan 0.000 0.515 24 T N 1.605 116.158 114.554 -0.001 0.000 2.788 24 T HA 0.195 4.544 4.350 -0.002 0.000 0.287 24 T C 1.356 176.059 174.700 0.005 0.000 1.007 24 T CA -0.255 61.846 62.100 0.002 0.000 1.005 24 T CB 0.281 69.150 68.868 0.002 0.000 1.012 24 T HN 0.596 nan 8.240 nan 0.000 0.530 25 K N 0.798 121.201 120.400 0.006 0.000 2.147 25 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 25 K C 2.226 178.830 176.600 0.008 0.000 1.049 25 K CA 1.221 57.513 56.287 0.007 0.000 0.936 25 K CB -0.047 32.457 32.500 0.006 0.000 0.722 25 K HN 0.454 nan 8.250 nan 0.000 0.446 26 Q N 1.189 120.993 119.800 0.007 0.000 2.187 26 Q HA -0.094 4.246 4.340 -0.002 0.000 0.199 26 Q C 1.299 177.306 176.000 0.011 0.000 0.957 26 Q CA 1.343 57.151 55.803 0.008 0.000 0.857 26 Q CB 0.296 29.038 28.738 0.007 0.000 0.929 26 Q HN 0.289 nan 8.270 nan 0.000 0.453 27 E N -0.557 119.649 120.200 0.009 0.000 2.158 27 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 27 E C 1.705 178.314 176.600 0.015 0.000 0.982 27 E CA 0.831 57.237 56.400 0.010 0.000 0.823 27 E CB 0.066 29.767 29.700 0.003 0.000 0.766 27 E HN 0.402 nan 8.360 nan 0.000 0.468 28 I N 0.962 121.540 120.570 0.014 0.000 2.286 28 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 28 I C 2.468 178.602 176.117 0.028 0.000 1.104 28 I CA 0.644 61.957 61.300 0.021 0.000 1.397 28 I CB -0.124 37.887 38.000 0.018 0.000 1.072 28 I HN 0.151 nan 8.210 nan 0.000 0.417 29 L N 1.018 122.253 121.223 0.021 0.000 2.012 29 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 29 L C 2.779 179.668 176.870 0.031 0.000 1.073 29 L CA 1.871 56.723 54.840 0.020 0.000 0.748 29 L CB -0.327 41.739 42.059 0.011 0.000 0.891 29 L HN 0.240 nan 8.230 nan 0.000 0.431 30 A N -0.355 122.485 122.820 0.034 0.000 1.940 30 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 30 A C 2.369 179.996 177.584 0.071 0.000 1.176 30 A CA 1.912 53.976 52.037 0.045 0.000 0.631 30 A CB -0.892 18.131 19.000 0.039 0.000 0.814 30 A HN 0.625 nan 8.150 nan 0.000 0.446 31 A N -0.648 122.215 122.820 0.072 0.000 1.874 31 A HA 0.114 4.433 4.320 -0.002 0.000 0.214 31 A C 2.130 179.800 177.584 0.142 0.000 1.189 31 A CA 1.192 53.295 52.037 0.110 0.000 0.615 31 A CB -0.547 18.497 19.000 0.073 0.000 0.830 31 A HN 0.432 nan 8.150 nan 0.000 0.443 32 L N -0.364 120.919 121.223 0.100 0.000 2.127 32 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 32 L C 2.220 179.138 176.870 0.080 0.000 1.089 32 L CA 1.438 56.333 54.840 0.092 0.000 0.757 32 L CB -0.321 41.767 42.059 0.048 0.000 0.899 32 L HN 0.485 nan 8.230 nan 0.000 0.434 33 E N -0.305 119.936 120.200 0.069 0.000 2.478 33 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 33 E C 1.468 178.111 176.600 0.072 0.000 1.045 33 E CA 0.374 56.806 56.400 0.053 0.000 0.868 33 E CB 0.297 30.017 29.700 0.035 0.000 0.885 33 E HN 0.572 nan 8.360 nan 0.000 0.505 34 K N -1.191 119.284 120.400 0.124 0.000 2.412 34 K HA 0.198 4.517 4.320 -0.002 0.000 0.202 34 K C 1.887 178.625 176.600 0.230 0.000 1.102 34 K CA 0.372 56.757 56.287 0.163 0.000 1.027 34 K CB 0.368 33.016 32.500 0.245 0.000 0.931 34 K HN -0.017 nan 8.250 nan 0.000 0.557 35 G N 1.603 110.537 108.800 0.223 0.000 2.469 35 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 35 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 35 G C 1.412 176.323 174.900 0.019 0.000 1.150 35 G CA 1.212 46.426 45.100 0.189 0.000 0.763 35 G HN 0.421 nan 8.290 nan 0.000 0.561 36 c N 1.417 120.031 118.600 0.025 0.000 2.422 36 c HA -0.035 4.534 4.570 -0.002 0.000 0.279 36 c C 3.419 177.455 174.090 -0.089 0.000 1.305 36 c CA 1.367 57.690 56.329 -0.010 0.000 1.757 36 c CB -0.915 41.613 42.510 0.029 0.000 1.962 36 c HN 0.615 nan 8.230 nan 0.000 0.499 37 S N 0.258 115.850 115.700 -0.180 0.000 2.474 37 S HA -0.054 4.415 4.470 -0.002 0.000 0.235 37 S C 1.154 175.440 174.600 -0.522 0.000 0.997 37 S CA 1.170 59.157 58.200 -0.354 0.000 0.949 37 S CB -0.694 62.227 63.200 -0.465 0.000 0.766 37 S HN 0.596 nan 8.310 nan 0.000 0.517 38 F N 0.529 120.321 119.950 -0.262 0.000 2.749 38 F HA 0.489 5.015 4.527 -0.001 0.000 0.300 38 F C 0.583 176.203 175.800 -0.299 0.000 1.103 38 F CA -0.737 57.053 58.000 -0.351 0.000 1.342 38 F CB -0.127 38.439 39.000 -0.724 0.000 1.098 38 F HN 0.116 nan 8.300 nan 0.000 0.586 39 L N 0.796 121.955 121.223 -0.107 0.000 2.453 39 L HA 0.298 4.637 4.340 -0.002 0.000 0.261 39 L C -1.850 175.023 176.870 0.006 0.000 1.179 39 L CA -1.969 52.834 54.840 -0.062 0.000 0.813 39 L CB -0.477 41.546 42.059 -0.060 0.000 1.110 39 L HN -0.212 nan 8.230 nan 0.000 0.466 40 P HA -0.003 nan 4.420 nan 0.000 0.265 40 P C 0.235 177.621 177.300 0.143 0.000 1.187 40 P CA -0.076 63.091 63.100 0.112 0.000 0.766 40 P CB 0.455 32.262 31.700 0.179 0.000 0.820 41 D N 3.316 123.761 120.400 0.075 0.000 2.157 41 D HA -0.177 4.462 4.640 -0.002 0.000 0.191 41 D C -0.649 175.675 176.300 0.040 0.000 1.004 41 D CA 2.031 56.055 54.000 0.040 0.000 0.854 41 D CB -1.561 39.247 40.800 0.013 0.000 0.936 41 D HN 0.400 nan 8.370 nan 0.000 0.446 42 P HA -0.136 nan 4.420 nan 0.000 0.218 42 P C 0.882 178.087 177.300 -0.158 0.000 1.146 42 P CA 1.058 64.101 63.100 -0.096 0.000 0.813 42 P CB -0.175 31.418 31.700 -0.179 0.000 0.778 43 Y N -1.313 118.988 120.300 0.001 0.000 2.500 43 Y HA 0.046 4.595 4.550 -0.001 0.000 0.270 43 Y C 2.639 178.550 175.900 0.018 0.000 1.134 43 Y CA 0.299 58.406 58.100 0.011 0.000 1.293 43 Y CB -0.477 37.985 38.460 0.003 0.000 1.063 43 Y HN -0.020 nan 8.280 nan 0.000 0.534 44 Q N 0.983 120.860 119.800 0.127 0.000 1.998 44 Q HA -0.265 4.074 4.340 -0.002 0.000 0.209 44 Q C 1.857 177.902 176.000 0.074 0.000 1.002 44 Q CA 2.082 57.928 55.803 0.072 0.000 0.858 44 Q CB 0.060 28.812 28.738 0.023 0.000 0.932 44 Q HN 0.167 nan 8.270 nan 0.000 0.416 45 K N 0.243 120.679 120.400 0.059 0.000 2.148 45 K HA -0.172 4.147 4.320 -0.002 0.000 0.204 45 K C 1.999 178.666 176.600 0.111 0.000 1.050 45 K CA 1.378 57.704 56.287 0.065 0.000 0.942 45 K CB -0.302 32.223 32.500 0.042 0.000 0.724 45 K HN 0.468 nan 8.250 nan 0.000 0.446 46 Q N 0.470 120.351 119.800 0.136 0.000 2.084 46 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 46 Q C 2.325 178.491 176.000 0.276 0.000 0.978 46 Q CA 1.613 57.555 55.803 0.230 0.000 0.844 46 Q CB -0.191 28.671 28.738 0.207 0.000 0.898 46 Q HN 0.335 nan 8.270 nan 0.000 0.426 47 c N 1.092 119.824 118.600 0.220 0.000 2.429 47 c HA -0.156 4.413 4.570 -0.002 0.000 0.277 47 c C 2.084 176.275 174.090 0.169 0.000 1.262 47 c CA 1.297 57.752 56.329 0.211 0.000 1.733 47 c CB -1.006 41.599 42.510 0.157 0.000 2.010 47 c HN 0.613 nan 8.230 nan 0.000 0.483 48 D N -0.241 120.227 120.400 0.113 0.000 2.116 48 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 48 D C 2.166 178.497 176.300 0.051 0.000 0.998 48 D CA 1.558 55.597 54.000 0.066 0.000 0.836 48 D CB -0.673 40.158 40.800 0.051 0.000 0.951 48 D HN 0.712 nan 8.370 nan 0.000 0.449 49 Q N -0.779 119.080 119.800 0.099 0.000 2.079 49 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 49 Q C 2.188 178.158 176.000 -0.049 0.000 0.974 49 Q CA 0.832 56.694 55.803 0.099 0.000 0.840 49 Q CB -0.228 28.658 28.738 0.246 0.000 0.898 49 Q HN 0.245 nan 8.270 nan 0.000 0.430 50 F N 0.646 120.398 119.950 -0.329 0.000 2.065 50 F HA -0.245 4.281 4.527 -0.002 0.000 0.298 50 F C 1.923 177.564 175.800 -0.266 0.000 1.112 50 F CA 1.598 59.167 58.000 -0.718 0.000 1.212 50 F CB -0.638 37.980 39.000 -0.636 0.000 0.975 50 F HN -0.095 nan 8.300 nan 0.000 0.476 51 V N 0.684 120.388 119.914 -0.351 0.000 2.407 51 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 51 V C 2.781 178.727 176.094 -0.246 0.000 1.055 51 V CA 1.766 63.859 62.300 -0.345 0.000 1.049 51 V CB -1.642 30.120 31.823 -0.101 0.000 0.662 51 V HN 0.534 nan 8.190 nan 0.000 0.455 52 A N -0.358 122.369 122.820 -0.154 0.000 1.902 52 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 52 A C 2.167 179.672 177.584 -0.132 0.000 1.181 52 A CA 1.911 53.886 52.037 -0.104 0.000 0.623 52 A CB -0.408 18.563 19.000 -0.049 0.000 0.818 52 A HN 0.625 nan 8.150 nan 0.000 0.443 53 E N -2.351 117.751 120.200 -0.163 0.000 2.216 53 E HA -0.069 4.281 4.350 -0.002 0.000 0.192 53 E C 0.826 177.225 176.600 -0.335 0.000 0.988 53 E CA 0.862 57.149 56.400 -0.187 0.000 0.834 53 E CB -0.044 29.594 29.700 -0.103 0.000 0.772 53 E HN 0.808 nan 8.360 nan 0.000 0.479 54 Y N -0.108 119.928 120.300 -0.439 0.000 2.481 54 Y HA 0.155 4.704 4.550 -0.002 0.000 0.247 54 Y C 1.787 177.491 175.900 -0.326 0.000 1.151 54 Y CA -0.237 57.606 58.100 -0.428 0.000 1.238 54 Y CB 0.593 38.600 38.460 -0.754 0.000 1.179 54 Y HN -0.032 nan 8.280 nan 0.000 0.524 55 E N 0.992 121.092 120.200 -0.167 0.000 2.070 55 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 55 E C -0.807 175.752 176.600 -0.069 0.000 1.004 55 E CA 1.779 58.109 56.400 -0.116 0.000 0.805 55 E CB -0.589 29.052 29.700 -0.099 0.000 0.744 55 E HN 0.307 nan 8.360 nan 0.000 0.451 56 P HA -0.202 nan 4.420 nan 0.000 0.214 56 P C 1.647 178.930 177.300 -0.028 0.000 1.163 56 P CA 2.126 65.197 63.100 -0.048 0.000 0.889 56 P CB -0.196 31.468 31.700 -0.060 0.000 0.790 57 V N -3.438 116.460 119.914 -0.026 0.000 2.626 57 V HA -0.160 3.959 4.120 -0.002 0.000 0.252 57 V C 2.193 178.307 176.094 0.034 0.000 1.067 57 V CA 1.466 63.773 62.300 0.011 0.000 1.081 57 V CB -1.767 30.076 31.823 0.034 0.000 0.686 57 V HN -0.004 nan 8.190 nan 0.000 0.468 58 L N -0.525 120.713 121.223 0.025 0.000 2.056 58 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 58 L C 2.760 179.645 176.870 0.026 0.000 1.078 58 L CA 1.362 56.219 54.840 0.029 0.000 0.749 58 L CB -0.494 41.560 42.059 -0.007 0.000 0.901 58 L HN 0.238 nan 8.230 nan 0.000 0.433 59 I N -0.097 120.478 120.570 0.010 0.000 2.118 59 I HA -0.285 3.885 4.170 -0.002 0.000 0.241 59 I C 2.602 178.730 176.117 0.020 0.000 1.070 59 I CA 1.591 62.898 61.300 0.012 0.000 1.327 59 I CB -1.210 36.791 38.000 0.001 0.000 1.034 59 I HN 0.334 nan 8.210 nan 0.000 0.405 60 E N 0.227 120.439 120.200 0.019 0.000 2.150 60 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 60 E C 2.280 178.904 176.600 0.039 0.000 0.985 60 E CA 0.873 57.287 56.400 0.024 0.000 0.814 60 E CB -0.188 29.523 29.700 0.019 0.000 0.752 60 E HN 0.549 nan 8.360 nan 0.000 0.466 61 I N 0.166 120.766 120.570 0.049 0.000 2.480 61 I HA -0.146 4.023 4.170 -0.002 0.000 0.251 61 I C 2.000 178.161 176.117 0.075 0.000 1.124 61 I CA 0.438 61.781 61.300 0.072 0.000 1.444 61 I CB 0.148 38.196 38.000 0.079 0.000 1.098 61 I HN 0.006 nan 8.210 nan 0.000 0.428 62 L N 0.388 121.647 121.223 0.059 0.000 2.275 62 L HA -0.137 4.202 4.340 -0.002 0.000 0.215 62 L C 2.453 179.347 176.870 0.040 0.000 1.119 62 L CA 0.930 55.802 54.840 0.053 0.000 0.790 62 L CB -0.618 41.468 42.059 0.046 0.000 0.919 62 L HN 0.307 nan 8.230 nan 0.000 0.443 63 V N -3.510 116.425 119.914 0.035 0.000 2.548 63 V HA -0.164 3.955 4.120 -0.002 0.000 0.249 63 V C 1.932 178.043 176.094 0.028 0.000 1.055 63 V CA 1.327 63.642 62.300 0.025 0.000 1.065 63 V CB -0.499 31.336 31.823 0.020 0.000 0.681 63 V HN 0.451 nan 8.190 nan 0.000 0.462 64 E N 0.524 120.750 120.200 0.043 0.000 2.030 64 E HA 0.240 4.589 4.350 -0.002 0.000 0.189 64 E C 0.637 177.263 176.600 0.043 0.000 0.974 64 E CA 1.248 57.675 56.400 0.045 0.000 0.807 64 E CB 0.435 30.176 29.700 0.068 0.000 0.771 64 E HN 0.455 nan 8.360 nan 0.000 0.451 65 V N 0.439 120.397 119.914 0.075 0.000 2.841 65 V HA 0.265 4.384 4.120 -0.002 0.000 0.310 65 V C -0.760 175.389 176.094 0.091 0.000 1.090 65 V CA -0.508 61.839 62.300 0.078 0.000 0.930 65 V CB 1.875 33.766 31.823 0.113 0.000 1.014 65 V HN 0.195 nan 8.190 nan 0.000 0.425 66 M N 3.243 122.880 119.600 0.062 0.000 2.412 66 M HA 0.317 4.796 4.480 -0.002 0.000 0.315 66 M C -0.016 176.318 176.300 0.057 0.000 1.092 66 M CA -0.214 55.118 55.300 0.053 0.000 0.974 66 M CB 0.388 33.000 32.600 0.020 0.000 1.437 66 M HN 0.791 nan 8.290 nan 0.000 0.524 67 D N 1.965 122.415 120.400 0.083 0.000 2.358 67 D HA 0.094 4.733 4.640 -0.002 0.000 0.258 67 D C -1.727 174.635 176.300 0.103 0.000 1.223 67 D CA -1.433 52.618 54.000 0.085 0.000 0.886 67 D CB 1.370 42.227 40.800 0.095 0.000 1.120 67 D HN -0.073 nan 8.370 nan 0.000 0.482 68 P HA -0.181 nan 4.420 nan 0.000 0.216 68 P C 1.076 178.399 177.300 0.039 0.000 1.157 68 P CA 1.117 64.240 63.100 0.039 0.000 0.880 68 P CB 0.201 31.910 31.700 0.014 0.000 0.791 69 S N -1.561 114.173 115.700 0.056 0.000 2.355 69 S HA -0.138 4.331 4.470 -0.002 0.000 0.222 69 S C 1.689 176.340 174.600 0.084 0.000 1.031 69 S CA 1.017 59.250 58.200 0.055 0.000 0.993 69 S CB -1.163 62.074 63.200 0.062 0.000 0.859 69 S HN 0.113 nan 8.310 nan 0.000 0.453 70 F N 2.393 122.346 119.950 0.006 0.000 2.163 70 F HA -0.064 4.462 4.527 -0.001 0.000 0.297 70 F C 2.163 177.977 175.800 0.024 0.000 1.094 70 F CA 0.801 58.810 58.000 0.014 0.000 1.290 70 F CB -0.543 38.464 39.000 0.013 0.000 1.017 70 F HN -0.070 nan 8.300 nan 0.000 0.483 71 V N -0.297 119.658 119.914 0.068 0.000 2.252 71 V HA -0.409 3.710 4.120 -0.002 0.000 0.249 71 V C 2.582 178.626 176.094 -0.084 0.000 1.056 71 V CA 2.141 64.438 62.300 -0.004 0.000 1.022 71 V CB -1.101 30.772 31.823 0.082 0.000 0.641 71 V HN 0.577 nan 8.190 nan 0.000 0.445 72 c N -0.905 117.660 118.600 -0.057 0.000 2.435 72 c HA -0.042 4.527 4.570 -0.002 0.000 0.279 72 c C 2.584 176.622 174.090 -0.086 0.000 1.321 72 c CA 0.657 56.947 56.329 -0.065 0.000 1.752 72 c CB -0.992 41.468 42.510 -0.083 0.000 1.959 72 c HN 0.604 nan 8.230 nan 0.000 0.500 73 L N 1.623 122.763 121.223 -0.138 0.000 1.994 73 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 73 L C 2.528 179.273 176.870 -0.208 0.000 1.071 73 L CA 2.005 56.750 54.840 -0.158 0.000 0.745 73 L CB -0.676 41.279 42.059 -0.174 0.000 0.892 73 L HN 0.252 nan 8.230 nan 0.000 0.431 74 K N -0.046 120.112 120.400 -0.404 0.000 2.057 74 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 74 K C 2.082 178.616 176.600 -0.111 0.000 1.049 74 K CA 1.962 58.041 56.287 -0.346 0.000 0.931 74 K CB -0.379 31.778 32.500 -0.571 0.000 0.714 74 K HN 0.619 nan 8.250 nan 0.000 0.440 75 I N -3.146 117.399 120.570 -0.041 0.000 2.916 75 I HA 0.108 4.277 4.170 -0.002 0.000 0.267 75 I C 1.043 177.291 176.117 0.219 0.000 1.263 75 I CA 1.068 62.437 61.300 0.116 0.000 1.471 75 I CB -0.251 37.868 38.000 0.199 0.000 1.089 75 I HN 0.364 nan 8.210 nan 0.000 0.468 76 G N 0.928 109.801 108.800 0.121 0.000 2.157 76 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.239 76 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.239 76 G C 1.000 176.017 174.900 0.196 0.000 0.982 76 G CA 0.352 45.542 45.100 0.151 0.000 0.650 76 G HN 0.727 nan 8.290 nan 0.000 0.527 77 A N -1.030 121.865 122.820 0.126 0.000 2.014 77 A HA 0.318 4.637 4.320 -0.002 0.000 0.218 77 A C 1.451 179.047 177.584 0.020 0.000 1.163 77 A CA 1.742 53.804 52.037 0.041 0.000 0.652 77 A CB -0.052 18.834 19.000 -0.189 0.000 0.808 77 A HN 1.079 nan 8.150 nan 0.000 0.449 78 c N 0.420 119.020 118.600 -0.000 0.000 2.566 78 c HA 0.430 4.999 4.570 -0.002 0.000 0.300 78 c C -1.482 172.609 174.090 0.001 0.000 1.147 78 c CA -0.774 55.547 56.329 -0.012 0.000 1.644 78 c CB 0.162 42.651 42.510 -0.036 0.000 1.691 78 c HN 0.467 nan 8.230 nan 0.000 0.440 79 P HA 0.125 nan 4.420 nan 0.000 0.222 79 P C 0.308 177.610 177.300 0.003 0.000 1.157 79 P CA 0.979 64.086 63.100 0.011 0.000 0.816 79 P CB 0.415 32.127 31.700 0.020 0.000 0.813 80 S N 0.000 115.700 115.700 0.001 0.000 2.498 80 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 80 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 80 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517