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 3f8b_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKEMLRAQTN VILLNVLKQG DNYVYGIIKQ VKEASNGEME LNEATLYTIF DATA SEQUENCE KRLEKDGIIS SYWGDXXXXG RRKYYRLTEI GHENMRLAFE SWSRVDKIIE DATA SEQUENCE NLEAN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.286 177.300 -0.023 0.000 1.155 5 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 5 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 6 K N -0.373 120.014 120.400 -0.021 0.000 2.026 6 K HA -0.165 4.163 4.320 0.014 0.000 0.208 6 K C 1.876 178.462 176.600 -0.024 0.000 1.048 6 K CA 1.997 58.270 56.287 -0.024 0.000 0.929 6 K CB -0.120 32.368 32.500 -0.020 0.000 0.713 6 K HN 0.443 nan 8.250 nan 0.000 0.439 7 E N 1.506 121.697 120.200 -0.016 0.000 2.038 7 E HA -0.212 4.146 4.350 0.014 0.000 0.195 7 E C 1.939 178.529 176.600 -0.016 0.000 1.000 7 E CA 1.584 57.977 56.400 -0.012 0.000 0.803 7 E CB -0.170 29.529 29.700 -0.002 0.000 0.750 7 E HN 0.223 nan 8.360 nan 0.000 0.448 8 M N -0.466 119.123 119.600 -0.019 0.000 2.159 8 M HA -0.141 4.347 4.480 0.014 0.000 0.263 8 M C 2.006 178.281 176.300 -0.041 0.000 1.063 8 M CA 1.344 56.627 55.300 -0.028 0.000 1.110 8 M CB -0.104 32.479 32.600 -0.028 0.000 1.374 8 M HN 0.344 nan 8.290 nan 0.000 0.411 9 L N 0.530 121.728 121.223 -0.042 0.000 2.046 9 L HA -0.176 4.172 4.340 0.014 0.000 0.208 9 L C 2.506 179.342 176.870 -0.057 0.000 1.077 9 L CA 1.897 56.706 54.840 -0.052 0.000 0.747 9 L CB -0.815 41.214 42.059 -0.051 0.000 0.896 9 L HN 0.319 nan 8.230 nan 0.000 0.432 10 R N -0.704 119.767 120.500 -0.049 0.000 2.081 10 R HA -0.135 4.213 4.340 0.014 0.000 0.235 10 R C 2.151 178.424 176.300 -0.044 0.000 1.131 10 R CA 1.288 57.358 56.100 -0.050 0.000 0.960 10 R CB -0.345 29.933 30.300 -0.036 0.000 0.856 10 R HN 0.512 nan 8.270 nan 0.000 0.436 11 A N 0.733 123.532 122.820 -0.035 0.000 1.902 11 A HA -0.213 4.115 4.320 0.014 0.000 0.217 11 A C 2.034 179.582 177.584 -0.059 0.000 1.181 11 A CA 1.405 53.423 52.037 -0.032 0.000 0.623 11 A CB -0.405 18.581 19.000 -0.024 0.000 0.818 11 A HN 0.477 nan 8.150 nan 0.000 0.443 12 Q N -1.042 118.715 119.800 -0.072 0.000 2.079 12 Q HA -0.102 4.246 4.340 0.014 0.000 0.200 12 Q C 2.185 178.137 176.000 -0.080 0.000 0.974 12 Q CA 1.832 57.584 55.803 -0.086 0.000 0.840 12 Q CB -0.345 28.342 28.738 -0.084 0.000 0.898 12 Q HN 0.670 nan 8.270 nan 0.000 0.430 13 T N 1.165 115.671 114.554 -0.079 0.000 2.746 13 T HA -0.121 4.237 4.350 0.014 0.000 0.267 13 T C 1.562 176.216 174.700 -0.077 0.000 1.039 13 T CA 1.033 63.077 62.100 -0.092 0.000 1.142 13 T CB -0.248 68.551 68.868 -0.114 0.000 0.866 13 T HN 0.266 nan 8.240 nan 0.000 0.444 14 N N 0.942 119.607 118.700 -0.057 0.000 2.036 14 N HA -0.112 4.637 4.740 0.014 0.000 0.195 14 N C 2.005 177.505 175.510 -0.017 0.000 1.037 14 N CA 1.182 54.217 53.050 -0.024 0.000 0.855 14 N CB -0.520 37.964 38.487 -0.006 0.000 1.033 14 N HN 0.188 nan 8.380 nan 0.000 0.423 15 V N 2.012 121.903 119.914 -0.037 0.000 2.287 15 V HA -0.215 3.913 4.120 0.014 0.000 0.248 15 V C 2.349 178.421 176.094 -0.037 0.000 1.053 15 V CA 1.341 63.616 62.300 -0.043 0.000 1.027 15 V CB -0.379 31.392 31.823 -0.088 0.000 0.646 15 V HN 0.250 nan 8.190 nan 0.000 0.447 16 I N -0.599 119.942 120.570 -0.048 0.000 2.179 16 I HA -0.251 3.928 4.170 0.014 0.000 0.242 16 I C 2.323 178.422 176.117 -0.029 0.000 1.088 16 I CA 1.543 62.816 61.300 -0.046 0.000 1.357 16 I CB -0.340 37.622 38.000 -0.063 0.000 1.051 16 I HN 0.252 nan 8.210 nan 0.000 0.409 17 L N 0.158 121.369 121.223 -0.020 0.000 2.046 17 L HA -0.232 4.116 4.340 0.014 0.000 0.208 17 L C 2.546 179.441 176.870 0.040 0.000 1.077 17 L CA 1.394 56.252 54.840 0.030 0.000 0.747 17 L CB -0.599 41.508 42.059 0.079 0.000 0.896 17 L HN 0.266 nan 8.230 nan 0.000 0.432 18 L N -0.415 120.821 121.223 0.022 0.000 2.083 18 L HA -0.213 4.136 4.340 0.014 0.000 0.209 18 L C 2.128 178.983 176.870 -0.025 0.000 1.083 18 L CA 1.464 56.302 54.840 -0.005 0.000 0.752 18 L CB -0.603 41.453 42.059 -0.003 0.000 0.899 18 L HN 0.333 nan 8.230 nan 0.000 0.433 19 N N -0.799 117.892 118.700 -0.015 0.000 2.188 19 N HA -0.140 4.608 4.740 0.014 0.000 0.184 19 N C 1.820 177.324 175.510 -0.010 0.000 1.018 19 N CA 0.957 53.999 53.050 -0.014 0.000 0.858 19 N CB -0.112 38.370 38.487 -0.010 0.000 0.989 19 N HN -0.002 nan 8.380 nan 0.000 0.426 20 V N 1.171 121.081 119.914 -0.006 0.000 2.255 20 V HA -0.223 3.905 4.120 0.014 0.000 0.247 20 V C 2.124 178.227 176.094 0.016 0.000 1.051 20 V CA 1.491 63.792 62.300 0.002 0.000 1.018 20 V CB -0.624 31.198 31.823 -0.002 0.000 0.641 20 V HN 0.319 nan 8.190 nan 0.000 0.445 21 L N -0.250 120.979 121.223 0.010 0.000 2.046 21 L HA -0.217 4.132 4.340 0.014 0.000 0.208 21 L C 2.592 179.462 176.870 -0.001 0.000 1.077 21 L CA 1.937 56.785 54.840 0.012 0.000 0.747 21 L CB -0.702 41.346 42.059 -0.019 0.000 0.896 21 L HN 0.331 nan 8.230 nan 0.000 0.432 22 K N -0.184 120.187 120.400 -0.048 0.000 2.113 22 K HA -0.236 4.092 4.320 0.014 0.000 0.208 22 K C 2.162 178.799 176.600 0.061 0.000 1.047 22 K CA 1.368 57.629 56.287 -0.043 0.000 0.928 22 K CB 0.103 32.569 32.500 -0.056 0.000 0.716 22 K HN 0.274 nan 8.250 nan 0.000 0.446 23 Q N -0.583 119.241 119.800 0.040 0.000 2.230 23 Q HA 0.084 4.432 4.340 0.014 0.000 0.202 23 Q C 0.646 176.685 176.000 0.065 0.000 0.963 23 Q CA 1.131 56.963 55.803 0.048 0.000 0.866 23 Q CB 0.767 29.523 28.738 0.030 0.000 0.931 23 Q HN 0.429 nan 8.270 nan 0.000 0.452 24 G N 0.446 109.294 108.800 0.079 0.000 2.402 24 G HA2 0.150 4.119 3.960 0.014 0.000 0.301 24 G HA3 0.150 4.119 3.960 0.014 0.000 0.301 24 G C -1.837 173.142 174.900 0.131 0.000 1.615 24 G CA -0.982 44.178 45.100 0.100 0.000 0.889 24 G HN -0.152 nan 8.290 nan 0.000 0.647 25 D N 0.659 121.155 120.400 0.159 0.000 2.472 25 D HA 0.377 5.025 4.640 0.014 0.000 0.237 25 D C 0.452 176.944 176.300 0.320 0.000 1.141 25 D CA 0.641 54.778 54.000 0.229 0.000 0.875 25 D CB 1.011 41.967 40.800 0.261 0.000 1.192 25 D HN 0.393 nan 8.370 nan 0.000 0.450 26 N N 0.071 118.988 118.700 0.362 0.000 2.708 26 N HA 0.228 4.976 4.740 0.014 0.000 0.257 26 N C -1.627 174.059 175.510 0.293 0.000 1.373 26 N CA -0.656 52.611 53.050 0.363 0.000 0.843 26 N CB 1.346 39.927 38.487 0.156 0.000 1.503 26 N HN 0.304 nan 8.380 nan 0.000 0.504 27 Y N -0.849 119.449 120.300 -0.004 0.000 2.496 27 Y HA 0.524 5.083 4.550 0.015 0.000 0.331 27 Y C 1.377 177.320 175.900 0.072 0.000 1.140 27 Y CA -0.870 57.187 58.100 -0.072 0.000 1.166 27 Y CB -0.138 38.097 38.460 -0.376 0.000 1.249 27 Y HN 0.161 nan 8.280 nan 0.000 0.479 28 V N 1.206 121.218 119.914 0.163 0.000 2.231 28 V HA -0.381 3.747 4.120 0.014 0.000 0.250 28 V C 1.967 177.984 176.094 -0.128 0.000 1.058 28 V CA 2.758 65.063 62.300 0.008 0.000 1.022 28 V CB -1.155 30.693 31.823 0.042 0.000 0.640 28 V HN 1.011 nan 8.190 nan 0.000 0.445 29 Y N 1.566 121.764 120.300 -0.170 0.000 2.128 29 Y HA -0.206 4.353 4.550 0.015 0.000 0.284 29 Y C 2.353 178.015 175.900 -0.397 0.000 1.154 29 Y CA 2.029 60.015 58.100 -0.189 0.000 1.149 29 Y CB -0.872 37.617 38.460 0.047 0.000 0.976 29 Y HN 0.209 nan 8.280 nan 0.000 0.505 30 G N 0.418 108.744 108.800 -0.791 0.000 2.446 30 G HA2 -0.281 3.687 3.960 0.014 0.000 0.217 30 G HA3 -0.281 3.687 3.960 0.014 0.000 0.217 30 G C 1.682 176.348 174.900 -0.390 0.000 1.168 30 G CA 1.482 46.185 45.100 -0.663 0.000 0.771 30 G HN 0.513 nan 8.290 nan 0.000 0.551 31 I N 0.599 120.963 120.570 -0.344 0.000 2.127 31 I HA -0.187 3.991 4.170 0.014 0.000 0.241 31 I C 2.719 178.705 176.117 -0.219 0.000 1.075 31 I CA 0.978 62.158 61.300 -0.199 0.000 1.334 31 I CB -0.296 37.631 38.000 -0.121 0.000 1.040 31 I HN 0.150 nan 8.210 nan 0.000 0.405 32 I N 0.645 121.048 120.570 -0.278 0.000 2.163 32 I HA -0.348 3.830 4.170 0.014 0.000 0.243 32 I C 2.693 178.638 176.117 -0.287 0.000 1.085 32 I CA 1.615 62.745 61.300 -0.282 0.000 1.347 32 I CB -0.456 37.357 38.000 -0.312 0.000 1.044 32 I HN 0.226 nan 8.210 nan 0.000 0.408 33 K N 0.865 121.034 120.400 -0.385 0.000 2.032 33 K HA -0.253 4.076 4.320 0.014 0.000 0.209 33 K C 2.181 178.672 176.600 -0.182 0.000 1.048 33 K CA 1.735 57.830 56.287 -0.320 0.000 0.927 33 K CB -0.053 32.213 32.500 -0.391 0.000 0.712 33 K HN 0.338 nan 8.250 nan 0.000 0.441 34 Q N -0.137 119.568 119.800 -0.157 0.000 2.119 34 Q HA -0.107 4.242 4.340 0.014 0.000 0.201 34 Q C 2.079 178.026 176.000 -0.088 0.000 0.972 34 Q CA 1.360 57.105 55.803 -0.096 0.000 0.847 34 Q CB 0.125 28.817 28.738 -0.076 0.000 0.903 34 Q HN 0.129 nan 8.270 nan 0.000 0.433 35 V N 1.240 121.088 119.914 -0.109 0.000 2.358 35 V HA -0.270 3.858 4.120 0.014 0.000 0.246 35 V C 2.253 178.291 176.094 -0.092 0.000 1.047 35 V CA 1.850 64.092 62.300 -0.096 0.000 1.035 35 V CB -0.481 31.276 31.823 -0.110 0.000 0.658 35 V HN 0.317 nan 8.190 nan 0.000 0.452 36 K N 0.156 120.490 120.400 -0.110 0.000 2.026 36 K HA -0.241 4.087 4.320 0.014 0.000 0.208 36 K C 2.121 178.678 176.600 -0.071 0.000 1.048 36 K CA 2.013 58.244 56.287 -0.094 0.000 0.929 36 K CB -0.129 32.304 32.500 -0.111 0.000 0.713 36 K HN 0.569 nan 8.250 nan 0.000 0.439 37 E N -0.196 119.962 120.200 -0.069 0.000 2.077 37 E HA -0.167 4.191 4.350 0.014 0.000 0.193 37 E C 1.804 178.380 176.600 -0.040 0.000 0.989 37 E CA 1.138 57.509 56.400 -0.048 0.000 0.800 37 E CB -0.091 29.583 29.700 -0.043 0.000 0.746 37 E HN 0.427 nan 8.360 nan 0.000 0.452 38 A N 1.037 123.831 122.820 -0.043 0.000 2.167 38 A HA -0.057 4.271 4.320 0.014 0.000 0.214 38 A C 1.961 179.524 177.584 -0.036 0.000 1.151 38 A CA 1.106 53.122 52.037 -0.035 0.000 0.735 38 A CB -0.121 18.858 19.000 -0.035 0.000 0.802 38 A HN 0.238 nan 8.150 nan 0.000 0.467 39 S N -0.911 114.763 115.700 -0.043 0.000 2.575 39 S HA 0.147 4.625 4.470 0.014 0.000 0.237 39 S C 0.346 174.924 174.600 -0.037 0.000 0.975 39 S CA 0.162 58.337 58.200 -0.043 0.000 0.960 39 S CB -0.331 62.838 63.200 -0.052 0.000 0.822 39 S HN 0.484 nan 8.310 nan 0.000 0.472 40 N N 1.065 119.745 118.700 -0.033 0.000 2.782 40 N HA -0.170 4.579 4.740 0.014 0.000 0.251 40 N C 0.854 176.346 175.510 -0.030 0.000 1.101 40 N CA 1.143 54.176 53.050 -0.028 0.000 0.764 40 N CB -1.852 36.620 38.487 -0.024 0.000 1.122 40 N HN 1.223 nan 8.380 nan 0.000 0.561 41 G N -1.018 107.759 108.800 -0.038 0.000 2.141 41 G HA2 -0.336 3.632 3.960 0.014 0.000 0.242 41 G HA3 -0.336 3.632 3.960 0.014 0.000 0.242 41 G C 0.746 175.620 174.900 -0.043 0.000 0.982 41 G CA 0.704 45.780 45.100 -0.041 0.000 0.662 41 G HN 0.421 nan 8.290 nan 0.000 0.527 42 E N -0.660 119.514 120.200 -0.044 0.000 2.057 42 E HA 0.122 4.480 4.350 0.014 0.000 0.190 42 E C 1.758 178.327 176.600 -0.053 0.000 0.969 42 E CA 0.454 56.828 56.400 -0.044 0.000 0.812 42 E CB -0.056 29.621 29.700 -0.039 0.000 0.777 42 E HN 0.641 nan 8.360 nan 0.000 0.455 43 M N 2.512 122.076 119.600 -0.060 0.000 2.201 43 M HA 0.063 4.551 4.480 0.014 0.000 0.345 43 M C -0.937 175.312 176.300 -0.085 0.000 1.352 43 M CA 0.262 55.520 55.300 -0.071 0.000 1.218 43 M CB 0.115 32.672 32.600 -0.073 0.000 1.512 43 M HN -0.200 nan 8.290 nan 0.000 0.447 44 E N 6.257 126.406 120.200 -0.085 0.000 2.042 44 E HA 0.280 4.638 4.350 0.014 0.000 0.260 44 E C -0.911 175.623 176.600 -0.110 0.000 0.975 44 E CA -0.363 55.979 56.400 -0.097 0.000 0.799 44 E CB 0.767 30.418 29.700 -0.081 0.000 1.131 44 E HN 0.741 nan 8.360 nan 0.000 0.423 45 L N 2.650 123.792 121.223 -0.136 0.000 2.490 45 L HA 0.050 4.398 4.340 0.014 0.000 0.274 45 L C 0.574 177.345 176.870 -0.164 0.000 1.201 45 L CA -0.087 54.658 54.840 -0.158 0.000 0.869 45 L CB -0.038 41.905 42.059 -0.194 0.000 1.123 45 L HN 0.414 nan 8.230 nan 0.000 0.484 46 N N 1.350 119.955 118.700 -0.159 0.000 2.444 46 N HA 0.006 4.754 4.740 0.014 0.000 0.271 46 N C 0.813 176.203 175.510 -0.201 0.000 1.069 46 N CA -0.143 52.822 53.050 -0.142 0.000 0.965 46 N CB 1.049 39.472 38.487 -0.107 0.000 1.092 46 N HN 0.611 nan 8.380 nan 0.000 0.476 47 E N 3.327 123.418 120.200 -0.182 0.000 2.070 47 E HA -0.278 4.080 4.350 0.014 0.000 0.197 47 E C 1.395 177.821 176.600 -0.290 0.000 1.004 47 E CA 1.536 57.775 56.400 -0.268 0.000 0.805 47 E CB -0.095 29.544 29.700 -0.101 0.000 0.744 47 E HN 0.771 nan 8.360 nan 0.000 0.451 48 A N 0.133 122.911 122.820 -0.070 0.000 1.933 48 A HA -0.180 4.148 4.320 0.014 0.000 0.218 48 A C 2.372 179.913 177.584 -0.072 0.000 1.175 48 A CA 2.033 54.091 52.037 0.035 0.000 0.628 48 A CB -0.921 18.104 19.000 0.042 0.000 0.814 48 A HN 0.350 nan 8.150 nan 0.000 0.444 49 T N 0.304 114.768 114.554 -0.150 0.000 2.746 49 T HA -0.115 4.243 4.350 0.014 0.000 0.267 49 T C 1.724 176.239 174.700 -0.309 0.000 1.039 49 T CA 1.595 63.587 62.100 -0.180 0.000 1.142 49 T CB -0.349 68.421 68.868 -0.164 0.000 0.866 49 T HN 0.253 nan 8.240 nan 0.000 0.444 50 L N 0.052 120.971 121.223 -0.506 0.000 2.042 50 L HA -0.060 4.288 4.340 0.014 0.000 0.210 50 L C 2.210 178.546 176.870 -0.890 0.000 1.076 50 L CA 1.652 55.959 54.840 -0.889 0.000 0.749 50 L CB -1.065 40.304 42.059 -1.150 0.000 0.893 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 Y N -0.491 119.581 120.300 -0.379 0.000 2.224 51 Y HA -0.216 4.343 4.550 0.015 0.000 0.289 51 Y C 2.684 178.527 175.900 -0.095 0.000 1.146 51 Y CA 1.397 59.392 58.100 -0.175 0.000 1.182 51 Y CB -1.572 36.854 38.460 -0.057 0.000 0.983 51 Y HN 0.150 nan 8.280 nan 0.000 0.524 52 T N 0.596 115.157 114.554 0.012 0.000 2.674 52 T HA -0.188 4.170 4.350 0.014 0.000 0.265 52 T C 2.069 176.770 174.700 0.002 0.000 1.039 52 T CA 1.828 63.935 62.100 0.012 0.000 1.150 52 T CB -0.549 68.306 68.868 -0.022 0.000 0.864 52 T HN 0.237 nan 8.240 nan 0.000 0.427 53 I N 0.290 120.809 120.570 -0.085 0.000 2.179 53 I HA -0.151 4.027 4.170 0.014 0.000 0.242 53 I C 2.145 178.332 176.117 0.116 0.000 1.088 53 I CA 1.306 62.578 61.300 -0.047 0.000 1.357 53 I CB -0.429 37.478 38.000 -0.155 0.000 1.051 53 I HN 0.147 nan 8.210 nan 0.000 0.409 54 F N 1.289 121.204 119.950 -0.058 0.000 2.161 54 F HA -0.214 4.320 4.527 0.012 0.000 0.300 54 F C 2.520 178.354 175.800 0.057 0.000 1.089 54 F CA 1.215 59.194 58.000 -0.036 0.000 1.282 54 F CB -1.147 37.767 39.000 -0.144 0.000 1.010 54 F HN 0.039 nan 8.300 nan 0.000 0.485 55 K N 0.464 121.019 120.400 0.258 0.000 2.032 55 K HA -0.219 4.109 4.320 0.014 0.000 0.209 55 K C 2.456 179.133 176.600 0.127 0.000 1.048 55 K CA 1.494 57.886 56.287 0.174 0.000 0.927 55 K CB -0.101 32.477 32.500 0.131 0.000 0.712 55 K HN 0.111 nan 8.250 nan 0.000 0.441 56 R N 0.642 121.208 120.500 0.110 0.000 2.075 56 R HA -0.083 4.265 4.340 0.014 0.000 0.232 56 R C 2.317 178.670 176.300 0.088 0.000 1.126 56 R CA 1.260 57.409 56.100 0.082 0.000 0.963 56 R CB -0.253 30.086 30.300 0.064 0.000 0.858 56 R HN 0.218 nan 8.270 nan 0.000 0.435 57 L N 1.143 122.434 121.223 0.115 0.000 2.046 57 L HA -0.184 4.165 4.340 0.014 0.000 0.208 57 L C 2.496 179.414 176.870 0.080 0.000 1.077 57 L CA 1.886 56.785 54.840 0.099 0.000 0.747 57 L CB -0.562 41.571 42.059 0.122 0.000 0.896 57 L HN 0.416 nan 8.230 nan 0.000 0.432 58 E N 0.481 120.741 120.200 0.099 0.000 2.285 58 E HA -0.241 4.117 4.350 0.014 0.000 0.194 58 E C 2.065 178.703 176.600 0.063 0.000 0.997 58 E CA 0.714 57.161 56.400 0.078 0.000 0.845 58 E CB -0.172 29.584 29.700 0.093 0.000 0.782 58 E HN 0.421 nan 8.360 nan 0.000 0.491 59 K N 0.982 121.421 120.400 0.066 0.000 2.103 59 K HA -0.129 4.199 4.320 0.014 0.000 0.204 59 K C 0.830 177.457 176.600 0.044 0.000 1.052 59 K CA 1.555 57.873 56.287 0.052 0.000 0.945 59 K CB 0.131 32.662 32.500 0.051 0.000 0.722 59 K HN -0.012 nan 8.250 nan 0.000 0.443 60 D N -0.175 120.253 120.400 0.047 0.000 2.349 60 D HA 0.064 4.712 4.640 0.014 0.000 0.224 60 D C 0.675 176.998 176.300 0.039 0.000 1.029 60 D CA 0.883 54.908 54.000 0.041 0.000 0.879 60 D CB 0.376 41.203 40.800 0.044 0.000 0.906 60 D HN 0.511 nan 8.370 nan 0.000 0.528 61 G N 1.166 109.989 108.800 0.039 0.000 2.179 61 G HA2 -0.289 3.679 3.960 0.014 0.000 0.257 61 G HA3 -0.289 3.679 3.960 0.014 0.000 0.257 61 G C 1.016 175.937 174.900 0.035 0.000 1.010 61 G CA 0.210 45.331 45.100 0.035 0.000 0.736 61 G HN 0.324 nan 8.290 nan 0.000 0.513 62 I N 0.061 120.652 120.570 0.035 0.000 2.703 62 I HA 0.254 4.432 4.170 0.014 0.000 0.259 62 I C 1.765 177.889 176.117 0.011 0.000 1.151 62 I CA 1.321 62.637 61.300 0.026 0.000 1.470 62 I CB -0.666 37.352 38.000 0.031 0.000 1.112 62 I HN 0.609 nan 8.210 nan 0.000 0.437 63 I N -1.844 118.735 120.570 0.014 0.000 3.042 63 I HA 0.645 4.823 4.170 0.014 0.000 0.310 63 I C -0.415 175.716 176.117 0.024 0.000 1.117 63 I CA -0.615 60.684 61.300 -0.001 0.000 1.003 63 I CB 2.415 40.371 38.000 -0.072 0.000 1.228 63 I HN -0.008 nan 8.210 nan 0.000 0.443 64 S N 1.717 117.434 115.700 0.028 0.000 2.651 64 S HA 0.857 5.335 4.470 0.014 0.000 0.279 64 S C -0.660 173.908 174.600 -0.053 0.000 1.148 64 S CA -0.233 57.974 58.200 0.012 0.000 0.837 64 S CB 1.585 64.802 63.200 0.029 0.000 1.138 64 S HN 1.141 nan 8.310 nan 0.000 0.478 65 S N 0.034 115.640 115.700 -0.155 0.000 2.632 65 S HA 0.937 5.416 4.470 0.014 0.000 0.289 65 S C -1.220 173.265 174.600 -0.190 0.000 1.115 65 S CA -0.784 57.163 58.200 -0.421 0.000 0.889 65 S CB 1.203 63.839 63.200 -0.940 0.000 1.116 65 S HN 1.875 nan 8.310 nan 0.000 0.486 66 Y N -3.043 117.022 120.300 -0.393 0.000 2.713 66 Y HA 0.733 5.290 4.550 0.013 0.000 0.335 66 Y C -2.142 173.594 175.900 -0.273 0.000 1.222 66 Y CA -2.041 55.883 58.100 -0.293 0.000 1.061 66 Y CB 0.178 38.578 38.460 -0.100 0.000 1.314 66 Y HN 0.749 nan 8.280 nan 0.000 0.453 67 W N 1.228 122.613 121.300 0.141 0.000 2.272 67 W HA 0.628 5.296 4.660 0.015 0.000 0.318 67 W C 0.343 176.995 176.519 0.221 0.000 1.255 67 W CA -0.415 56.983 57.345 0.088 0.000 1.200 67 W CB 1.822 31.325 29.460 0.071 0.000 1.170 67 W HN 0.884 nan 8.180 nan 0.000 0.549 68 G N 2.987 112.084 108.800 0.494 0.000 2.422 68 G HA2 0.288 4.256 3.960 0.014 0.000 0.317 68 G HA3 0.288 4.256 3.960 0.014 0.000 0.317 68 G C -0.652 174.436 174.900 0.314 0.000 1.210 68 G CA -0.633 44.713 45.100 0.411 0.000 0.930 68 G HN 0.336 nan 8.290 nan 0.000 0.468 75 R N 0.287 120.756 120.500 -0.053 0.000 2.679 75 R HA 0.341 4.690 4.340 0.014 0.000 0.268 75 R C 0.267 176.655 176.300 0.147 0.000 1.044 75 R CA -0.117 56.015 56.100 0.054 0.000 1.105 75 R CB 0.480 30.795 30.300 0.025 0.000 0.989 75 R HN 0.280 nan 8.270 nan 0.000 0.447 76 R N 1.711 122.284 120.500 0.121 0.000 2.598 76 R HA 0.211 4.559 4.340 0.014 0.000 0.279 76 R C -0.329 175.972 176.300 0.001 0.000 0.984 76 R CA -1.102 54.943 56.100 -0.091 0.000 0.999 76 R CB 1.171 31.098 30.300 -0.622 0.000 1.114 76 R HN 0.289 nan 8.270 nan 0.000 0.493 77 K N 1.953 122.252 120.400 -0.169 0.000 2.253 77 K HA 0.208 4.537 4.320 0.014 0.000 0.277 77 K C -1.271 175.025 176.600 -0.507 0.000 1.053 77 K CA -0.074 55.924 56.287 -0.483 0.000 0.892 77 K CB 0.190 32.365 32.500 -0.542 0.000 1.102 77 K HN 0.332 nan 8.250 nan 0.000 0.469 78 Y N 3.180 123.110 120.300 -0.616 0.000 2.334 78 Y HA 0.320 4.878 4.550 0.013 0.000 0.328 78 Y C -0.403 175.075 175.900 -0.703 0.000 1.130 78 Y CA -0.208 57.559 58.100 -0.555 0.000 1.163 78 Y CB 1.011 39.007 38.460 -0.774 0.000 1.207 78 Y HN 0.458 nan 8.280 nan 0.000 0.471 79 Y N 2.105 122.334 120.300 -0.120 0.000 2.446 79 Y HA 0.643 5.201 4.550 0.014 0.000 0.338 79 Y C -0.186 175.700 175.900 -0.023 0.000 1.055 79 Y CA -1.064 56.932 58.100 -0.173 0.000 1.101 79 Y CB 1.685 39.894 38.460 -0.418 0.000 1.221 79 Y HN 0.472 nan 8.280 nan 0.000 0.460 80 R N 1.736 122.319 120.500 0.139 0.000 2.771 80 R HA 0.680 5.028 4.340 0.014 0.000 0.274 80 R C -2.151 174.190 176.300 0.067 0.000 0.987 80 R CA -1.181 55.010 56.100 0.152 0.000 0.908 80 R CB 1.550 31.994 30.300 0.241 0.000 1.213 80 R HN 0.565 nan 8.270 nan 0.000 0.468 81 L N 2.383 123.627 121.223 0.035 0.000 2.319 81 L HA 0.258 4.606 4.340 0.014 0.000 0.280 81 L C 0.291 177.193 176.870 0.053 0.000 1.099 81 L CA 0.441 55.246 54.840 -0.058 0.000 0.828 81 L CB 1.432 43.310 42.059 -0.302 0.000 1.150 81 L HN 0.942 nan 8.230 nan 0.000 0.442 82 T N 0.785 115.371 114.554 0.053 0.000 2.698 82 T HA 0.174 4.532 4.350 0.014 0.000 0.295 82 T C 0.944 175.758 174.700 0.190 0.000 1.007 82 T CA -0.096 62.065 62.100 0.102 0.000 0.980 82 T CB 0.500 69.403 68.868 0.059 0.000 1.036 82 T HN 0.655 nan 8.240 nan 0.000 0.526 83 E N -0.157 120.125 120.200 0.136 0.000 2.150 83 E HA 0.066 4.424 4.350 0.014 0.000 0.193 83 E C 1.942 178.615 176.600 0.121 0.000 0.985 83 E CA 0.829 57.306 56.400 0.128 0.000 0.814 83 E CB -0.453 29.277 29.700 0.051 0.000 0.752 83 E HN 0.627 nan 8.360 nan 0.000 0.466 84 I N 0.264 120.885 120.570 0.084 0.000 2.252 84 I HA -0.171 4.007 4.170 0.014 0.000 0.245 84 I C 2.349 178.506 176.117 0.067 0.000 1.102 84 I CA 1.212 62.551 61.300 0.065 0.000 1.385 84 I CB -0.615 37.413 38.000 0.047 0.000 1.064 84 I HN 0.211 nan 8.210 nan 0.000 0.414 85 G N 0.130 108.960 108.800 0.051 0.000 2.446 85 G HA2 -0.258 3.710 3.960 0.014 0.000 0.217 85 G HA3 -0.258 3.710 3.960 0.014 0.000 0.217 85 G C 1.541 176.430 174.900 -0.018 0.000 1.168 85 G CA 0.716 45.814 45.100 -0.003 0.000 0.771 85 G HN 0.369 nan 8.290 nan 0.000 0.551 86 H N 0.242 119.328 119.070 0.027 0.000 2.319 86 H HA -0.095 4.469 4.556 0.013 0.000 0.299 86 H C 2.598 177.942 175.328 0.027 0.000 1.092 86 H CA 1.831 57.892 56.048 0.022 0.000 1.302 86 H CB -0.085 29.684 29.762 0.011 0.000 1.373 86 H HN 0.423 nan 8.280 nan 0.000 0.497 87 E N 1.192 121.484 120.200 0.153 0.000 2.085 87 E HA -0.148 4.211 4.350 0.014 0.000 0.194 87 E C 1.881 178.533 176.600 0.086 0.000 0.994 87 E CA 1.269 57.728 56.400 0.098 0.000 0.801 87 E CB -0.134 29.610 29.700 0.073 0.000 0.743 87 E HN 0.289 nan 8.360 nan 0.000 0.453 88 N N -0.276 118.470 118.700 0.076 0.000 2.166 88 N HA -0.126 4.622 4.740 0.014 0.000 0.186 88 N C 1.722 177.290 175.510 0.097 0.000 1.019 88 N CA 1.546 54.641 53.050 0.075 0.000 0.856 88 N CB -0.243 38.281 38.487 0.062 0.000 0.993 88 N HN 0.343 nan 8.380 nan 0.000 0.426 89 M N -0.081 119.572 119.600 0.087 0.000 2.175 89 M HA -0.045 4.443 4.480 0.014 0.000 0.264 89 M C 2.211 178.606 176.300 0.158 0.000 1.063 89 M CA 0.940 56.306 55.300 0.111 0.000 1.119 89 M CB -0.149 32.484 32.600 0.055 0.000 1.377 89 M HN 0.093 nan 8.290 nan 0.000 0.415 90 R N 1.228 121.804 120.500 0.127 0.000 2.073 90 R HA -0.121 4.227 4.340 0.014 0.000 0.234 90 R C 2.017 178.424 176.300 0.177 0.000 1.134 90 R CA 1.377 57.559 56.100 0.137 0.000 0.952 90 R CB -0.294 30.062 30.300 0.093 0.000 0.850 90 R HN 0.347 nan 8.270 nan 0.000 0.433 91 L N 0.277 121.580 121.223 0.133 0.000 2.017 91 L HA -0.165 4.183 4.340 0.014 0.000 0.208 91 L C 2.770 179.719 176.870 0.132 0.000 1.073 91 L CA 1.441 56.346 54.840 0.108 0.000 0.745 91 L CB -0.607 41.494 42.059 0.070 0.000 0.894 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 A N -0.208 122.722 122.820 0.184 0.000 1.883 92 A HA -0.285 4.043 4.320 0.014 0.000 0.217 92 A C 2.196 180.001 177.584 0.369 0.000 1.186 92 A CA 1.724 53.930 52.037 0.282 0.000 0.624 92 A CB -0.933 18.267 19.000 0.333 0.000 0.822 92 A HN 0.399 nan 8.150 nan 0.000 0.444 93 F N 0.829 120.890 119.950 0.185 0.000 2.095 93 F HA -0.179 4.350 4.527 0.003 0.000 0.298 93 F C 2.339 178.221 175.800 0.137 0.000 1.104 93 F CA 2.177 60.272 58.000 0.159 0.000 1.232 93 F CB -0.007 39.050 39.000 0.096 0.000 0.987 93 F HN 0.215 nan 8.300 nan 0.000 0.475 94 E N 0.202 120.542 120.200 0.233 0.000 2.072 94 E HA -0.165 4.194 4.350 0.014 0.000 0.191 94 E C 2.487 179.082 176.600 -0.008 0.000 0.985 94 E CA 1.484 57.943 56.400 0.099 0.000 0.801 94 E CB -0.842 28.938 29.700 0.133 0.000 0.750 94 E HN 0.540 nan 8.360 nan 0.000 0.452 95 S N -0.298 115.390 115.700 -0.020 0.000 2.368 95 S HA -0.150 4.328 4.470 0.014 0.000 0.224 95 S C 2.008 176.502 174.600 -0.177 0.000 1.029 95 S CA 0.689 58.812 58.200 -0.130 0.000 0.988 95 S CB -0.905 62.174 63.200 -0.202 0.000 0.838 95 S HN 0.317 nan 8.310 nan 0.000 0.462 96 W N 1.784 123.026 121.300 -0.096 0.000 2.402 96 W HA 0.090 4.756 4.660 0.010 0.000 0.286 96 W C 3.191 179.603 176.519 -0.178 0.000 1.221 96 W CA 0.806 58.078 57.345 -0.122 0.000 1.257 96 W CB -0.484 28.905 29.460 -0.117 0.000 1.120 96 W HN 0.399 nan 8.180 nan 0.000 0.551 97 S N 0.579 116.238 115.700 -0.068 0.000 2.368 97 S HA -0.175 4.304 4.470 0.014 0.000 0.225 97 S C 1.898 176.460 174.600 -0.065 0.000 1.030 97 S CA 1.325 59.431 58.200 -0.157 0.000 0.999 97 S CB -0.135 62.896 63.200 -0.282 0.000 0.844 97 S HN 0.230 nan 8.310 nan 0.000 0.459 98 R N 0.066 120.531 120.500 -0.058 0.000 2.092 98 R HA 0.003 4.352 4.340 0.014 0.000 0.231 98 R C 2.241 178.518 176.300 -0.039 0.000 1.119 98 R CA 1.364 57.435 56.100 -0.048 0.000 0.970 98 R CB -0.510 29.754 30.300 -0.060 0.000 0.864 98 R HN 0.322 nan 8.270 nan 0.000 0.440 99 V N 1.565 121.457 119.914 -0.036 0.000 2.343 99 V HA -0.240 3.888 4.120 0.014 0.000 0.247 99 V C 1.550 177.668 176.094 0.040 0.000 1.051 99 V CA 1.899 64.195 62.300 -0.007 0.000 1.036 99 V CB -0.406 31.423 31.823 0.008 0.000 0.654 99 V HN 0.250 nan 8.190 nan 0.000 0.451 100 D N -0.114 120.319 120.400 0.055 0.000 2.123 100 D HA -0.201 4.448 4.640 0.014 0.000 0.196 100 D C 2.160 178.467 176.300 0.011 0.000 0.992 100 D CA 1.458 55.479 54.000 0.034 0.000 0.833 100 D CB -0.212 40.595 40.800 0.011 0.000 0.954 100 D HN 0.418 nan 8.370 nan 0.000 0.455 101 K N 0.433 120.832 120.400 -0.002 0.000 2.057 101 K HA -0.089 4.240 4.320 0.014 0.000 0.207 101 K C 2.256 178.854 176.600 -0.003 0.000 1.049 101 K CA 0.671 56.955 56.287 -0.005 0.000 0.931 101 K CB -0.111 32.382 32.500 -0.011 0.000 0.714 101 K HN 0.084 nan 8.250 nan 0.000 0.440 102 I N 1.066 121.633 120.570 -0.005 0.000 2.179 102 I HA -0.310 3.868 4.170 0.014 0.000 0.242 102 I C 2.228 178.346 176.117 0.002 0.000 1.088 102 I CA 1.277 62.574 61.300 -0.006 0.000 1.357 102 I CB -0.218 37.774 38.000 -0.012 0.000 1.051 102 I HN 0.180 nan 8.210 nan 0.000 0.409 103 I N 0.442 121.018 120.570 0.010 0.000 2.226 103 I HA -0.307 3.872 4.170 0.014 0.000 0.245 103 I C 2.635 178.757 176.117 0.008 0.000 1.100 103 I CA 1.497 62.806 61.300 0.014 0.000 1.374 103 I CB -0.455 37.560 38.000 0.026 0.000 1.057 103 I HN 0.325 nan 8.210 nan 0.000 0.413 104 E N 1.291 121.495 120.200 0.006 0.000 2.085 104 E HA -0.256 4.102 4.350 0.014 0.000 0.194 104 E C 1.919 178.520 176.600 0.002 0.000 0.994 104 E CA 1.478 57.880 56.400 0.003 0.000 0.801 104 E CB 0.060 29.761 29.700 0.002 0.000 0.743 104 E HN 0.443 nan 8.360 nan 0.000 0.453 105 N N 0.622 119.322 118.700 0.001 0.000 2.084 105 N HA -0.146 4.603 4.740 0.014 0.000 0.190 105 N C 2.060 177.570 175.510 -0.000 0.000 1.030 105 N CA 0.998 54.048 53.050 -0.000 0.000 0.849 105 N CB -0.351 38.135 38.487 -0.002 0.000 1.012 105 N HN 0.242 nan 8.380 nan 0.000 0.423 106 L N 1.181 122.405 121.223 0.001 0.000 2.046 106 L HA -0.120 4.228 4.340 0.014 0.000 0.208 106 L C 2.086 178.957 176.870 0.002 0.000 1.077 106 L CA 1.204 56.045 54.840 0.001 0.000 0.747 106 L CB -0.336 41.725 42.059 0.002 0.000 0.896 106 L HN 0.198 nan 8.230 nan 0.000 0.432 107 E N 0.162 120.363 120.200 0.002 0.000 2.152 107 E HA -0.044 4.314 4.350 0.014 0.000 0.192 107 E C 1.129 177.730 176.600 0.001 0.000 0.983 107 E CA 0.558 56.959 56.400 0.002 0.000 0.818 107 E CB -0.039 29.663 29.700 0.003 0.000 0.758 107 E HN 0.423 nan 8.360 nan 0.000 0.467 108 A N 2.333 125.153 122.820 0.001 0.000 2.511 108 A HA -0.213 4.116 4.320 0.014 0.000 0.297 108 A C -0.142 177.443 177.584 0.001 0.000 1.476 108 A CA 0.395 52.432 52.037 0.001 0.000 0.757 108 A CB -1.842 17.158 19.000 0.000 0.000 1.072 108 A HN 0.229 nan 8.150 nan 0.000 0.413 109 N N 0.000 118.700 118.700 0.001 0.000 1.763 109 N HA 0.000 4.748 4.740 0.014 0.000 0.220 109 N CA 0.000 53.050 53.050 0.000 0.000 0.885 109 N CB 0.000 38.487 38.487 0.000 0.000 1.341 109 N HN 0.000 nan 8.380 nan 0.000 0.667