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 3l8r_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK 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 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 N N 0.194 118.909 118.700 0.026 0.000 2.424 2 N HA 0.289 5.031 4.740 0.003 0.000 0.257 2 N C 0.709 176.234 175.510 0.025 0.000 1.250 2 N CA -0.393 52.670 53.050 0.022 0.000 0.946 2 N CB 0.706 39.202 38.487 0.016 0.000 1.175 2 N HN 0.560 nan 8.380 nan 0.000 0.477 3 T N -0.554 114.014 114.554 0.023 0.000 2.821 3 T HA -0.134 4.217 4.350 0.003 0.000 0.267 3 T C 1.135 175.851 174.700 0.026 0.000 1.046 3 T CA 1.410 63.526 62.100 0.026 0.000 1.139 3 T CB -0.358 68.524 68.868 0.023 0.000 0.871 3 T HN 0.537 nan 8.240 nan 0.000 0.454 4 E N 1.199 121.409 120.200 0.016 0.000 2.085 4 E HA -0.132 4.220 4.350 0.003 0.000 0.194 4 E C 2.134 178.742 176.600 0.014 0.000 0.994 4 E CA 1.711 58.115 56.400 0.008 0.000 0.801 4 E CB -0.232 29.467 29.700 -0.002 0.000 0.743 4 E HN 0.863 nan 8.360 nan 0.000 0.453 5 E N 0.452 120.663 120.200 0.019 0.000 2.274 5 E HA -0.117 4.234 4.350 0.003 0.000 0.194 5 E C 1.903 178.526 176.600 0.039 0.000 0.996 5 E CA 0.565 56.980 56.400 0.025 0.000 0.840 5 E CB -0.238 29.475 29.700 0.022 0.000 0.772 5 E HN 0.243 nan 8.360 nan 0.000 0.491 6 L N 0.512 121.761 121.223 0.043 0.000 2.072 6 L HA -0.140 4.202 4.340 0.003 0.000 0.205 6 L C 2.766 179.685 176.870 0.082 0.000 1.079 6 L CA 1.346 56.219 54.840 0.055 0.000 0.752 6 L CB -0.448 41.639 42.059 0.048 0.000 0.906 6 L HN 0.172 nan 8.230 nan 0.000 0.436 7 Q N -0.415 119.437 119.800 0.086 0.000 2.112 7 Q HA -0.200 4.142 4.340 0.003 0.000 0.206 7 Q C 2.292 178.404 176.000 0.185 0.000 0.987 7 Q CA 1.800 57.688 55.803 0.142 0.000 0.858 7 Q CB -0.134 28.652 28.738 0.080 0.000 0.905 7 Q HN 0.331 nan 8.270 nan 0.000 0.420 8 V N 0.366 120.337 119.914 0.095 0.000 2.270 8 V HA -0.284 3.837 4.120 0.003 0.000 0.245 8 V C 2.195 178.364 176.094 0.124 0.000 1.043 8 V CA 1.772 64.123 62.300 0.086 0.000 1.014 8 V CB -1.127 30.717 31.823 0.034 0.000 0.645 8 V HN 0.450 nan 8.190 nan 0.000 0.447 9 A N 0.197 123.072 122.820 0.092 0.000 1.883 9 A HA -0.187 4.134 4.320 0.003 0.000 0.217 9 A C 2.432 180.069 177.584 0.087 0.000 1.186 9 A CA 2.443 54.524 52.037 0.074 0.000 0.624 9 A CB -0.930 18.103 19.000 0.054 0.000 0.822 9 A HN 0.594 nan 8.150 nan 0.000 0.444 10 A N -1.549 121.338 122.820 0.110 0.000 1.902 10 A HA -0.024 4.297 4.320 0.003 0.000 0.217 10 A C 2.031 179.650 177.584 0.059 0.000 1.181 10 A CA 1.490 53.575 52.037 0.079 0.000 0.623 10 A CB -0.728 18.328 19.000 0.092 0.000 0.818 10 A HN 0.498 nan 8.150 nan 0.000 0.443 11 F N -0.262 119.689 119.950 0.003 0.000 2.234 11 F HA -0.087 4.445 4.527 0.009 0.000 0.299 11 F C 2.374 178.164 175.800 -0.017 0.000 1.087 11 F CA 1.558 59.553 58.000 -0.008 0.000 1.340 11 F CB -0.018 38.980 39.000 -0.004 0.000 1.031 11 F HN 0.365 nan 8.300 nan 0.000 0.500 12 E N 0.816 121.114 120.200 0.164 0.000 2.038 12 E HA -0.242 4.110 4.350 0.003 0.000 0.195 12 E C 2.244 178.864 176.600 0.032 0.000 1.000 12 E CA 1.753 58.204 56.400 0.085 0.000 0.803 12 E CB -0.243 29.497 29.700 0.067 0.000 0.750 12 E HN 0.372 nan 8.360 nan 0.000 0.448 13 I N 0.719 121.298 120.570 0.016 0.000 2.127 13 I HA -0.324 3.847 4.170 0.003 0.000 0.241 13 I C 2.402 178.477 176.117 -0.071 0.000 1.075 13 I CA 1.220 62.513 61.300 -0.011 0.000 1.334 13 I CB -0.238 37.760 38.000 -0.003 0.000 1.040 13 I HN 0.209 nan 8.210 nan 0.000 0.405 14 I N -0.374 120.105 120.570 -0.152 0.000 2.208 14 I HA -0.300 3.871 4.170 0.003 0.000 0.245 14 I C 2.329 178.287 176.117 -0.265 0.000 1.097 14 I CA 1.122 62.232 61.300 -0.316 0.000 1.363 14 I CB -0.286 37.441 38.000 -0.456 0.000 1.051 14 I HN 0.204 nan 8.210 nan 0.000 0.413 15 L N 0.650 121.792 121.223 -0.134 0.000 2.005 15 L HA -0.165 4.177 4.340 0.003 0.000 0.207 15 L C 2.081 178.925 176.870 -0.043 0.000 1.072 15 L CA 1.960 56.759 54.840 -0.068 0.000 0.744 15 L CB -1.244 40.829 42.059 0.024 0.000 0.895 15 L HN 0.256 nan 8.230 nan 0.000 0.433 16 N N -1.468 117.220 118.700 -0.020 0.000 2.166 16 N HA -0.155 4.587 4.740 0.003 0.000 0.186 16 N C 1.777 177.287 175.510 0.001 0.000 1.019 16 N CA 1.310 54.359 53.050 -0.001 0.000 0.856 16 N CB -0.062 38.432 38.487 0.013 0.000 0.993 16 N HN 0.210 nan 8.380 nan 0.000 0.426 17 S N 0.306 116.001 115.700 -0.008 0.000 2.353 17 S HA -0.139 4.332 4.470 0.003 0.000 0.222 17 S C 2.227 176.866 174.600 0.065 0.000 1.035 17 S CA 1.316 59.538 58.200 0.036 0.000 1.025 17 S CB -1.091 62.154 63.200 0.075 0.000 0.902 17 S HN 0.561 nan 8.310 nan 0.000 0.440 18 G N 2.064 110.857 108.800 -0.011 0.000 2.553 18 G HA2 -0.366 3.595 3.960 0.003 0.000 0.218 18 G HA3 -0.366 3.595 3.960 0.003 0.000 0.218 18 G C 1.217 176.147 174.900 0.051 0.000 1.195 18 G CA 1.276 46.390 45.100 0.024 0.000 0.779 18 G HN 0.607 nan 8.290 nan 0.000 0.577 19 N N 0.695 119.408 118.700 0.021 0.000 2.104 19 N HA -0.103 4.638 4.740 0.003 0.000 0.190 19 N C 2.560 178.091 175.510 0.035 0.000 1.024 19 N CA 1.087 54.154 53.050 0.028 0.000 0.853 19 N CB -0.190 38.307 38.487 0.017 0.000 1.008 19 N HN 0.302 nan 8.380 nan 0.000 0.424 20 A N 1.348 124.186 122.820 0.031 0.000 1.933 20 A HA -0.163 4.159 4.320 0.003 0.000 0.218 20 A C 2.202 179.809 177.584 0.039 0.000 1.175 20 A CA 1.052 53.103 52.037 0.024 0.000 0.628 20 A CB -0.613 18.396 19.000 0.015 0.000 0.814 20 A HN 0.330 nan 8.150 nan 0.000 0.444 21 R N 0.166 120.713 120.500 0.079 0.000 2.081 21 R HA -0.127 4.214 4.340 0.003 0.000 0.235 21 R C 2.434 178.845 176.300 0.184 0.000 1.131 21 R CA 1.840 58.014 56.100 0.124 0.000 0.960 21 R CB -0.214 30.191 30.300 0.174 0.000 0.856 21 R HN 0.694 nan 8.270 nan 0.000 0.436 22 S N 0.041 115.832 115.700 0.151 0.000 2.406 22 S HA -0.066 4.405 4.470 0.003 0.000 0.228 22 S C 1.983 176.653 174.600 0.117 0.000 1.020 22 S CA 0.715 59.010 58.200 0.159 0.000 0.965 22 S CB -0.299 62.957 63.200 0.093 0.000 0.798 22 S HN 0.265 nan 8.310 nan 0.000 0.488 23 I N 1.541 122.147 120.570 0.061 0.000 2.315 23 I HA -0.118 4.054 4.170 0.003 0.000 0.248 23 I C 2.321 178.428 176.117 -0.017 0.000 1.117 23 I CA 0.811 62.123 61.300 0.020 0.000 1.404 23 I CB -0.373 37.628 38.000 0.002 0.000 1.071 23 I HN 0.181 nan 8.210 nan 0.000 0.419 24 V N 0.232 120.118 119.914 -0.047 0.000 2.343 24 V HA -0.299 3.823 4.120 0.003 0.000 0.247 24 V C 2.452 178.438 176.094 -0.180 0.000 1.051 24 V CA 1.777 63.969 62.300 -0.180 0.000 1.036 24 V CB -0.938 30.759 31.823 -0.209 0.000 0.654 24 V HN 0.448 nan 8.190 nan 0.000 0.451 25 H N 0.228 119.338 119.070 0.067 0.000 2.387 25 H HA -0.128 4.432 4.556 0.006 0.000 0.299 25 H C 2.414 177.803 175.328 0.101 0.000 1.090 25 H CA 1.736 57.886 56.048 0.170 0.000 1.332 25 H CB 0.036 29.883 29.762 0.142 0.000 1.386 25 H HN 0.578 nan 8.280 nan 0.000 0.516 26 E N 0.471 120.751 120.200 0.133 0.000 2.097 26 E HA -0.168 4.184 4.350 0.003 0.000 0.196 26 E C 2.427 179.038 176.600 0.019 0.000 1.000 26 E CA 0.953 57.392 56.400 0.065 0.000 0.804 26 E CB 0.014 29.733 29.700 0.032 0.000 0.740 26 E HN 0.403 nan 8.360 nan 0.000 0.454 27 A N 0.903 123.690 122.820 -0.055 0.000 1.845 27 A HA -0.180 4.142 4.320 0.003 0.000 0.215 27 A C 1.907 179.429 177.584 -0.103 0.000 1.195 27 A CA 1.229 53.187 52.037 -0.133 0.000 0.616 27 A CB -0.876 17.969 19.000 -0.258 0.000 0.832 27 A HN 0.170 nan 8.150 nan 0.000 0.443 28 F N 1.148 121.056 119.950 -0.071 0.000 2.087 28 F HA -0.247 4.259 4.527 -0.035 0.000 0.299 28 F C 2.196 177.965 175.800 -0.051 0.000 1.100 28 F CA 1.741 59.697 58.000 -0.073 0.000 1.226 28 F CB -0.792 38.182 39.000 -0.043 0.000 0.983 28 F HN 0.269 nan 8.300 nan 0.000 0.479 29 D N -0.076 120.438 120.400 0.190 0.000 2.104 29 D HA -0.194 4.448 4.640 0.003 0.000 0.194 29 D C 2.377 178.698 176.300 0.036 0.000 0.994 29 D CA 1.664 55.727 54.000 0.105 0.000 0.830 29 D CB -0.793 40.060 40.800 0.089 0.000 0.959 29 D HN 0.266 nan 8.370 nan 0.000 0.452 30 A N 0.617 123.440 122.820 0.006 0.000 1.933 30 A HA -0.156 4.165 4.320 0.003 0.000 0.218 30 A C 2.257 179.796 177.584 -0.074 0.000 1.175 30 A CA 1.389 53.404 52.037 -0.036 0.000 0.628 30 A CB -0.612 18.366 19.000 -0.037 0.000 0.814 30 A HN 0.168 nan 8.150 nan 0.000 0.444 31 M N -1.166 118.371 119.600 -0.106 0.000 2.202 31 M HA -0.159 4.322 4.480 0.003 0.000 0.262 31 M C 2.271 178.386 176.300 -0.308 0.000 1.063 31 M CA 1.418 56.552 55.300 -0.278 0.000 1.097 31 M CB -0.089 32.180 32.600 -0.553 0.000 1.382 31 M HN 0.369 nan 8.290 nan 0.000 0.413 32 R N -0.562 119.871 120.500 -0.112 0.000 2.153 32 R HA -0.079 4.263 4.340 0.003 0.000 0.218 32 R C 1.678 178.016 176.300 0.064 0.000 1.072 32 R CA 1.101 57.245 56.100 0.074 0.000 0.990 32 R CB -0.084 30.279 30.300 0.105 0.000 0.889 32 R HN 0.484 nan 8.270 nan 0.000 0.452 33 E N 0.237 120.430 120.200 -0.011 0.000 2.274 33 E HA -0.081 4.270 4.350 0.003 0.000 0.194 33 E C 0.493 177.032 176.600 -0.102 0.000 0.996 33 E CA 0.616 56.994 56.400 -0.038 0.000 0.840 33 E CB 0.228 29.896 29.700 -0.052 0.000 0.772 33 E HN 0.110 nan 8.360 nan 0.000 0.491 34 K N -1.380 118.896 120.400 -0.207 0.000 3.565 34 K HA -0.120 4.201 4.320 0.003 0.000 0.250 34 K C -0.132 175.912 176.600 -0.927 0.000 1.126 34 K CA 0.454 56.413 56.287 -0.546 0.000 0.997 34 K CB -1.071 31.253 32.500 -0.293 0.000 1.331 34 K HN -0.005 nan 8.250 nan 0.000 0.561 35 N N 1.433 119.850 118.700 -0.471 0.000 2.549 35 N HA 0.032 4.773 4.740 0.003 0.000 0.267 35 N C 0.160 175.532 175.510 -0.229 0.000 1.182 35 N CA 0.381 53.233 53.050 -0.331 0.000 1.019 35 N CB 0.077 38.472 38.487 -0.154 0.000 1.380 35 N HN 0.141 nan 8.380 nan 0.000 0.505 36 Y N 1.745 122.026 120.300 -0.030 0.000 2.571 36 Y HA 0.037 4.588 4.550 0.003 0.000 0.294 36 Y C 1.610 177.489 175.900 -0.035 0.000 1.141 36 Y CA 0.176 58.254 58.100 -0.037 0.000 1.308 36 Y CB -0.276 38.180 38.460 -0.007 0.000 1.002 36 Y HN 0.469 nan 8.280 nan 0.000 0.551 37 I N -1.406 119.204 120.570 0.066 0.000 2.400 37 I HA -0.175 3.997 4.170 0.003 0.000 0.248 37 I C 2.244 178.368 176.117 0.012 0.000 1.109 37 I CA 0.590 61.912 61.300 0.036 0.000 1.425 37 I CB -0.421 37.588 38.000 0.014 0.000 1.094 37 I HN 0.112 nan 8.210 nan 0.000 0.425 38 L N 1.240 122.459 121.223 -0.008 0.000 1.994 38 L HA -0.106 4.236 4.340 0.003 0.000 0.208 38 L C 2.621 179.479 176.870 -0.020 0.000 1.071 38 L CA 2.091 56.921 54.840 -0.017 0.000 0.745 38 L CB -0.836 41.206 42.059 -0.028 0.000 0.892 38 L HN 0.206 nan 8.230 nan 0.000 0.431 39 A N -0.456 122.354 122.820 -0.017 0.000 1.870 39 A HA -0.395 3.927 4.320 0.003 0.000 0.219 39 A C 2.247 179.802 177.584 -0.049 0.000 1.224 39 A CA 2.482 54.495 52.037 -0.039 0.000 0.650 39 A CB -1.230 17.761 19.000 -0.015 0.000 0.836 39 A HN 0.633 nan 8.150 nan 0.000 0.454 40 E N -1.107 119.082 120.200 -0.017 0.000 2.108 40 E HA -0.321 4.030 4.350 0.003 0.000 0.203 40 E C 2.338 178.919 176.600 -0.032 0.000 1.022 40 E CA 1.983 58.369 56.400 -0.024 0.000 0.823 40 E CB -0.164 29.538 29.700 0.003 0.000 0.744 40 E HN 0.776 nan 8.360 nan 0.000 0.456 41 Q N -0.111 119.676 119.800 -0.022 0.000 2.050 41 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 41 Q C 2.147 178.127 176.000 -0.033 0.000 0.980 41 Q CA 1.237 57.026 55.803 -0.023 0.000 0.840 41 Q CB 0.086 28.815 28.738 -0.016 0.000 0.898 41 Q HN -0.001 nan 8.270 nan 0.000 0.424 42 K N 0.598 120.974 120.400 -0.041 0.000 2.074 42 K HA -0.158 4.164 4.320 0.003 0.000 0.209 42 K C 1.994 178.552 176.600 -0.069 0.000 1.048 42 K CA 1.183 57.440 56.287 -0.051 0.000 0.926 42 K CB -0.533 31.931 32.500 -0.060 0.000 0.713 42 K HN 0.276 nan 8.250 nan 0.000 0.444 43 L N 0.877 122.047 121.223 -0.089 0.000 2.191 43 L HA -0.200 4.142 4.340 0.003 0.000 0.212 43 L C 2.798 179.626 176.870 -0.071 0.000 1.103 43 L CA 1.173 55.950 54.840 -0.106 0.000 0.769 43 L CB -0.273 41.711 42.059 -0.124 0.000 0.908 43 L HN 0.334 nan 8.230 nan 0.000 0.438 44 Q N 0.342 120.112 119.800 -0.050 0.000 2.123 44 Q HA -0.176 4.165 4.340 0.003 0.000 0.196 44 Q C 1.872 177.856 176.000 -0.026 0.000 0.958 44 Q CA 1.220 57.003 55.803 -0.033 0.000 0.841 44 Q CB 0.050 28.774 28.738 -0.024 0.000 0.915 44 Q HN 0.506 nan 8.270 nan 0.000 0.455 45 E N 0.934 121.119 120.200 -0.025 0.000 2.077 45 E HA -0.191 4.161 4.350 0.003 0.000 0.193 45 E C 2.057 178.647 176.600 -0.017 0.000 0.989 45 E CA 0.979 57.368 56.400 -0.017 0.000 0.800 45 E CB -0.248 29.443 29.700 -0.014 0.000 0.746 45 E HN 0.505 nan 8.360 nan 0.000 0.452 46 A N 2.039 124.841 122.820 -0.030 0.000 1.865 46 A HA -0.306 4.015 4.320 0.003 0.000 0.217 46 A C 2.074 179.644 177.584 -0.025 0.000 1.191 46 A CA 2.023 54.042 52.037 -0.031 0.000 0.623 46 A CB -0.813 18.152 19.000 -0.059 0.000 0.826 46 A HN 0.182 nan 8.150 nan 0.000 0.444 47 N N 0.356 119.038 118.700 -0.030 0.000 2.036 47 N HA -0.182 4.559 4.740 0.003 0.000 0.195 47 N C 1.227 176.736 175.510 -0.001 0.000 1.037 47 N CA 1.982 55.020 53.050 -0.019 0.000 0.855 47 N CB -0.459 38.016 38.487 -0.021 0.000 1.033 47 N HN 0.431 nan 8.380 nan 0.000 0.423 48 D N 0.288 120.687 120.400 -0.002 0.000 2.149 48 D HA -0.161 4.480 4.640 0.003 0.000 0.194 48 D C 1.679 177.986 176.300 0.011 0.000 1.001 48 D CA 1.002 55.005 54.000 0.006 0.000 0.849 48 D CB -0.213 40.588 40.800 0.002 0.000 0.939 48 D HN 0.444 nan 8.370 nan 0.000 0.449 49 E N -0.047 120.158 120.200 0.009 0.000 2.112 49 E HA -0.070 4.281 4.350 0.003 0.000 0.190 49 E C 2.211 178.824 176.600 0.022 0.000 0.979 49 E CA 0.043 56.451 56.400 0.014 0.000 0.814 49 E CB -0.314 29.392 29.700 0.011 0.000 0.762 49 E HN 0.216 nan 8.360 nan 0.000 0.460 50 L N 0.700 121.934 121.223 0.019 0.000 2.093 50 L HA -0.094 4.248 4.340 0.003 0.000 0.208 50 L C 2.111 179.022 176.870 0.068 0.000 1.085 50 L CA 0.906 55.762 54.840 0.028 0.000 0.755 50 L CB -0.600 41.459 42.059 0.001 0.000 0.904 50 L HN 0.076 nan 8.230 nan 0.000 0.435 51 L N -0.362 120.901 121.223 0.066 0.000 2.127 51 L HA -0.255 4.087 4.340 0.003 0.000 0.211 51 L C 2.524 179.439 176.870 0.075 0.000 1.089 51 L CA 1.659 56.555 54.840 0.094 0.000 0.757 51 L CB -0.898 41.194 42.059 0.054 0.000 0.899 51 L HN 0.325 nan 8.230 nan 0.000 0.434 52 K N -1.242 119.188 120.400 0.051 0.000 2.031 52 K HA -0.087 4.235 4.320 0.003 0.000 0.205 52 K C 2.062 178.689 176.600 0.045 0.000 1.049 52 K CA 1.058 57.367 56.287 0.036 0.000 0.939 52 K CB -0.028 32.488 32.500 0.026 0.000 0.717 52 K HN 0.285 nan 8.250 nan 0.000 0.438 53 A N 0.607 123.461 122.820 0.057 0.000 1.902 53 A HA -0.223 4.099 4.320 0.003 0.000 0.217 53 A C 1.949 179.598 177.584 0.108 0.000 1.181 53 A CA 1.883 53.957 52.037 0.062 0.000 0.623 53 A CB -0.911 18.117 19.000 0.047 0.000 0.818 53 A HN 0.482 nan 8.150 nan 0.000 0.443 54 H N -0.614 118.456 119.070 0.000 0.000 2.387 54 H HA -0.112 4.452 4.556 0.014 0.000 0.299 54 H C 2.060 177.390 175.328 0.003 0.000 1.090 54 H CA 2.042 58.090 56.048 0.000 0.000 1.332 54 H CB -0.148 29.613 29.762 -0.001 0.000 1.386 54 H HN 0.502 nan 8.280 nan 0.000 0.516 55 Q N 0.025 119.795 119.800 -0.051 0.000 2.172 55 Q HA 0.083 4.424 4.340 0.003 0.000 0.200 55 Q C 2.336 178.304 176.000 -0.054 0.000 0.964 55 Q CA 1.411 57.148 55.803 -0.110 0.000 0.855 55 Q CB -0.452 28.251 28.738 -0.058 0.000 0.918 55 Q HN 0.488 nan 8.270 nan 0.000 0.444 56 A N 0.572 123.388 122.820 -0.006 0.000 1.877 56 A HA -0.258 4.064 4.320 0.003 0.000 0.216 56 A C 2.059 179.648 177.584 0.009 0.000 1.186 56 A CA 1.767 53.809 52.037 0.008 0.000 0.620 56 A CB -0.887 18.128 19.000 0.024 0.000 0.822 56 A HN 0.596 nan 8.150 nan 0.000 0.443 57 Q N -0.571 119.245 119.800 0.026 0.000 2.084 57 Q HA -0.184 4.157 4.340 0.003 0.000 0.202 57 Q C 1.963 177.966 176.000 0.005 0.000 0.978 57 Q CA 2.239 58.064 55.803 0.037 0.000 0.844 57 Q CB -0.515 28.281 28.738 0.098 0.000 0.898 57 Q HN 0.553 nan 8.270 nan 0.000 0.426 58 T N 1.803 116.323 114.554 -0.056 0.000 2.684 58 T HA -0.153 4.199 4.350 0.003 0.000 0.267 58 T C 1.201 175.883 174.700 -0.030 0.000 1.036 58 T CA 1.554 63.605 62.100 -0.083 0.000 1.148 58 T CB -0.399 68.353 68.868 -0.195 0.000 0.863 58 T HN 0.404 nan 8.240 nan 0.000 0.436 59 D N 1.135 121.520 120.400 -0.024 0.000 2.104 59 D HA -0.051 4.591 4.640 0.003 0.000 0.194 59 D C 2.166 178.478 176.300 0.020 0.000 0.994 59 D CA 0.835 54.834 54.000 -0.002 0.000 0.830 59 D CB -0.534 40.266 40.800 0.000 0.000 0.959 59 D HN 0.308 nan 8.370 nan 0.000 0.452 60 L N 0.218 121.454 121.223 0.022 0.000 2.079 60 L HA -0.163 4.178 4.340 0.003 0.000 0.210 60 L C 2.545 179.448 176.870 0.056 0.000 1.081 60 L CA 0.684 55.545 54.840 0.036 0.000 0.752 60 L CB -0.313 41.759 42.059 0.022 0.000 0.896 60 L HN 0.061 nan 8.230 nan 0.000 0.433 61 L N -1.139 120.111 121.223 0.045 0.000 2.093 61 L HA -0.216 4.126 4.340 0.003 0.000 0.208 61 L C 2.592 179.536 176.870 0.123 0.000 1.085 61 L CA 1.048 55.934 54.840 0.077 0.000 0.755 61 L CB -0.386 41.702 42.059 0.048 0.000 0.904 61 L HN 0.265 nan 8.230 nan 0.000 0.435 62 Q N 0.215 120.058 119.800 0.071 0.000 2.050 62 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 62 Q C 0.768 176.806 176.000 0.063 0.000 0.980 62 Q CA 0.943 56.780 55.803 0.056 0.000 0.840 62 Q CB 0.096 28.848 28.738 0.024 0.000 0.898 62 Q HN 0.255 nan 8.270 nan 0.000 0.424 63 E N -0.134 120.107 120.200 0.068 0.000 2.415 63 E HA 0.031 4.383 4.350 0.003 0.000 0.263 63 E C -1.355 175.346 176.600 0.169 0.000 0.995 63 E CA 0.118 56.565 56.400 0.078 0.000 0.915 63 E CB 0.072 29.813 29.700 0.069 0.000 0.951 63 E HN 0.141 nan 8.360 nan 0.000 0.449 64 Y N 2.813 123.116 120.300 0.005 0.000 2.538 64 Y HA -0.228 4.325 4.550 0.005 0.000 0.021 64 Y C 0.593 176.497 175.900 0.006 0.000 1.737 64 Y CA 1.198 59.302 58.100 0.007 0.000 1.398 64 Y CB -1.014 37.451 38.460 0.009 0.000 2.045 64 Y HN 0.968 nan 8.280 nan 0.000 0.258 65 A N 1.505 123.795 122.820 -0.883 0.000 3.275 65 A HA -0.394 3.928 4.320 0.003 0.000 0.241 65 A C 2.266 179.736 177.584 -0.191 0.000 0.607 65 A CA 3.684 55.508 52.037 -0.354 0.000 1.181 65 A CB -2.744 16.261 19.000 0.009 0.000 1.304 65 A HN 2.468 nan 8.150 nan 0.000 0.682 66 S N -1.669 113.956 115.700 -0.125 0.000 2.338 66 S HA 0.333 4.805 4.470 0.003 0.000 0.218 66 S C 2.167 176.696 174.600 -0.118 0.000 1.032 66 S CA 2.384 60.532 58.200 -0.085 0.000 0.999 66 S CB -0.158 63.018 63.200 -0.039 0.000 0.905 66 S HN 2.563 nan 8.310 nan 0.000 0.439 67 G N -0.448 108.262 108.800 -0.150 0.000 3.897 67 G HA2 0.083 4.044 3.960 0.003 0.000 0.207 67 G HA3 0.083 4.044 3.960 0.003 0.000 0.207 67 G C 0.017 174.853 174.900 -0.108 0.000 0.872 67 G CA 0.022 45.033 45.100 -0.149 0.000 0.872 67 G HN 0.555 nan 8.290 nan 0.000 0.442 68 T N 2.736 117.260 114.554 -0.049 0.000 2.905 68 T HA 0.269 4.621 4.350 0.003 0.000 0.299 68 T C 0.095 174.837 174.700 0.070 0.000 1.024 68 T CA 0.365 62.474 62.100 0.015 0.000 1.151 68 T CB 1.478 70.371 68.868 0.042 0.000 0.987 68 T HN 0.191 nan 8.240 nan 0.000 0.535 69 E N 2.407 122.647 120.200 0.068 0.000 2.324 69 E HA 0.184 4.536 4.350 0.003 0.000 0.271 69 E C -0.559 176.111 176.600 0.117 0.000 1.028 69 E CA -0.092 56.371 56.400 0.105 0.000 0.890 69 E CB 0.384 30.122 29.700 0.063 0.000 1.004 69 E HN 0.539 nan 8.360 nan 0.000 0.431 70 I N 4.970 125.629 120.570 0.149 0.000 2.448 70 I HA 0.179 4.350 4.170 0.003 0.000 0.281 70 I C 0.456 176.604 176.117 0.053 0.000 1.027 70 I CA -0.535 60.818 61.300 0.088 0.000 1.111 70 I CB 1.382 39.425 38.000 0.072 0.000 1.236 70 I HN 0.117 nan 8.210 nan 0.000 0.452 71 K N 6.418 126.844 120.400 0.042 0.000 2.368 71 K HA 0.343 4.664 4.320 0.003 0.000 0.282 71 K C -0.417 176.193 176.600 0.018 0.000 1.035 71 K CA -0.448 55.856 56.287 0.030 0.000 0.973 71 K CB 0.837 33.355 32.500 0.030 0.000 0.957 71 K HN 0.453 nan 8.250 nan 0.000 0.474 72 I N 4.678 125.253 120.570 0.007 0.000 2.312 72 I HA 0.120 4.292 4.170 0.003 0.000 0.291 72 I C 0.614 176.740 176.117 0.014 0.000 1.031 72 I CA -0.174 61.127 61.300 0.002 0.000 1.293 72 I CB 1.014 39.004 38.000 -0.016 0.000 1.403 72 I HN 0.522 nan 8.210 nan 0.000 0.484 73 E N 4.772 124.985 120.200 0.023 0.000 2.280 73 E HA 0.263 4.614 4.350 0.003 0.000 0.264 73 E C 1.118 177.738 176.600 0.032 0.000 1.064 73 E CA -0.598 55.820 56.400 0.030 0.000 0.900 73 E CB 2.105 31.831 29.700 0.043 0.000 1.123 73 E HN 0.496 nan 8.360 nan 0.000 0.418 74 I N 1.428 122.016 120.570 0.030 0.000 2.264 74 I HA -0.276 3.895 4.170 0.003 0.000 0.248 74 I C 1.848 177.996 176.117 0.051 0.000 1.111 74 I CA 1.261 62.578 61.300 0.029 0.000 1.382 74 I CB 0.060 38.064 38.000 0.007 0.000 1.060 74 I HN 0.502 nan 8.210 nan 0.000 0.418 75 I N -1.638 118.966 120.570 0.056 0.000 2.394 75 I HA -0.258 3.913 4.170 0.003 0.000 0.251 75 I C 2.455 178.620 176.117 0.080 0.000 1.136 75 I CA 1.165 62.511 61.300 0.075 0.000 1.425 75 I CB -0.629 37.417 38.000 0.077 0.000 1.079 75 I HN 0.206 nan 8.210 nan 0.000 0.425 76 M N 1.746 121.383 119.600 0.062 0.000 2.077 76 M HA -0.071 4.411 4.480 0.003 0.000 0.261 76 M C 2.201 178.527 176.300 0.042 0.000 1.070 76 M CA 1.853 57.179 55.300 0.043 0.000 1.125 76 M CB -0.448 32.170 32.600 0.030 0.000 1.339 76 M HN 0.114 nan 8.290 nan 0.000 0.409 77 V N -0.018 119.925 119.914 0.049 0.000 2.324 77 V HA -0.331 3.790 4.120 0.003 0.000 0.250 77 V C 2.493 178.637 176.094 0.084 0.000 1.060 77 V CA 2.433 64.762 62.300 0.048 0.000 1.042 77 V CB -1.453 30.397 31.823 0.046 0.000 0.650 77 V HN 0.637 nan 8.190 nan 0.000 0.450 78 H N 0.590 119.659 119.070 -0.001 0.000 2.357 78 H HA -0.023 4.536 4.556 0.006 0.000 0.301 78 H C 2.148 177.497 175.328 0.035 0.000 1.082 78 H CA 1.686 57.741 56.048 0.012 0.000 1.342 78 H CB -0.308 29.449 29.762 -0.008 0.000 1.389 78 H HN 0.347 nan 8.280 nan 0.000 0.511 79 A N 0.440 123.239 122.820 -0.035 0.000 1.877 79 A HA -0.202 4.119 4.320 0.003 0.000 0.216 79 A C 2.309 179.866 177.584 -0.044 0.000 1.186 79 A CA 1.720 53.698 52.037 -0.098 0.000 0.620 79 A CB -0.561 18.402 19.000 -0.061 0.000 0.822 79 A HN 0.635 nan 8.150 nan 0.000 0.443 80 Q N -0.460 119.330 119.800 -0.016 0.000 2.084 80 Q HA -0.187 4.154 4.340 0.003 0.000 0.202 80 Q C 1.477 177.464 176.000 -0.022 0.000 0.978 80 Q CA 1.422 57.220 55.803 -0.008 0.000 0.844 80 Q CB -0.255 28.481 28.738 -0.003 0.000 0.898 80 Q HN 0.579 nan 8.270 nan 0.000 0.426 81 D N -0.370 120.010 120.400 -0.033 0.000 2.149 81 D HA -0.167 4.474 4.640 0.003 0.000 0.198 81 D C 1.759 177.998 176.300 -0.102 0.000 0.990 81 D CA 1.090 55.056 54.000 -0.057 0.000 0.839 81 D CB -0.165 40.611 40.800 -0.041 0.000 0.948 81 D HN 0.311 nan 8.370 nan 0.000 0.460 82 H N 0.028 118.980 119.070 -0.196 0.000 2.363 82 H HA -0.040 4.527 4.556 0.019 0.000 0.301 82 H C 2.200 177.461 175.328 -0.111 0.000 1.074 82 H CA 0.716 56.650 56.048 -0.191 0.000 1.354 82 H CB -0.058 29.531 29.762 -0.287 0.000 1.397 82 H HN 0.108 nan 8.280 nan 0.000 0.516 83 L N 0.354 121.601 121.223 0.039 0.000 1.994 83 L HA -0.166 4.175 4.340 0.003 0.000 0.208 83 L C 2.212 179.061 176.870 -0.035 0.000 1.071 83 L CA 1.558 56.405 54.840 0.011 0.000 0.745 83 L CB -0.566 41.502 42.059 0.015 0.000 0.892 83 L HN 0.086 nan 8.230 nan 0.000 0.431 84 M N -0.260 119.313 119.600 -0.045 0.000 2.077 84 M HA -0.117 4.365 4.480 0.003 0.000 0.261 84 M C 2.436 178.697 176.300 -0.065 0.000 1.070 84 M CA 2.147 57.410 55.300 -0.062 0.000 1.125 84 M CB -1.896 30.676 32.600 -0.047 0.000 1.339 84 M HN 0.618 nan 8.290 nan 0.000 0.409 85 T N -1.953 112.557 114.554 -0.074 0.000 2.737 85 T HA -0.150 4.202 4.350 0.003 0.000 0.269 85 T C 1.772 176.432 174.700 -0.066 0.000 1.040 85 T CA 2.190 64.243 62.100 -0.078 0.000 1.142 85 T CB -0.987 67.814 68.868 -0.111 0.000 0.861 85 T HN 0.304 nan 8.240 nan 0.000 0.456 86 T N 1.889 116.406 114.554 -0.061 0.000 2.746 86 T HA 0.065 4.417 4.350 0.003 0.000 0.267 86 T C 2.034 176.707 174.700 -0.045 0.000 1.039 86 T CA 1.497 63.578 62.100 -0.032 0.000 1.142 86 T CB -0.416 68.460 68.868 0.014 0.000 0.866 86 T HN 0.357 nan 8.240 nan 0.000 0.444 87 M N 0.992 120.554 119.600 -0.065 0.000 2.073 87 M HA -0.162 4.320 4.480 0.003 0.000 0.258 87 M C 2.627 178.887 176.300 -0.068 0.000 1.070 87 M CA 1.738 56.987 55.300 -0.086 0.000 1.103 87 M CB -1.093 31.429 32.600 -0.130 0.000 1.321 87 M HN 0.242 nan 8.290 nan 0.000 0.405 88 T N 1.220 115.741 114.554 -0.056 0.000 2.699 88 T HA -0.192 4.159 4.350 0.003 0.000 0.268 88 T C 1.671 176.360 174.700 -0.018 0.000 1.036 88 T CA 1.449 63.528 62.100 -0.036 0.000 1.147 88 T CB -0.418 68.432 68.868 -0.029 0.000 0.862 88 T HN 0.218 nan 8.240 nan 0.000 0.446 89 L N 1.408 122.623 121.223 -0.014 0.000 2.046 89 L HA -0.006 4.336 4.340 0.003 0.000 0.208 89 L C 2.591 179.447 176.870 -0.024 0.000 1.077 89 L CA 1.655 56.507 54.840 0.020 0.000 0.747 89 L CB -0.564 41.507 42.059 0.020 0.000 0.896 89 L HN 0.086 nan 8.230 nan 0.000 0.432 90 R N 0.084 120.540 120.500 -0.073 0.000 2.080 90 R HA -0.214 4.127 4.340 0.003 0.000 0.236 90 R C 2.025 178.266 176.300 -0.098 0.000 1.137 90 R CA 2.153 58.180 56.100 -0.121 0.000 0.943 90 R CB -0.509 29.730 30.300 -0.100 0.000 0.846 90 R HN 0.533 nan 8.270 nan 0.000 0.431 91 E N 0.041 120.206 120.200 -0.060 0.000 2.097 91 E HA -0.183 4.168 4.350 0.003 0.000 0.196 91 E C 2.035 178.625 176.600 -0.017 0.000 1.000 91 E CA 1.783 58.159 56.400 -0.040 0.000 0.804 91 E CB -0.074 29.608 29.700 -0.031 0.000 0.740 91 E HN 0.192 nan 8.360 nan 0.000 0.454 92 V N 1.157 121.080 119.914 0.015 0.000 2.358 92 V HA -0.251 3.871 4.120 0.003 0.000 0.246 92 V C 2.300 178.449 176.094 0.092 0.000 1.047 92 V CA 1.670 64.018 62.300 0.081 0.000 1.035 92 V CB -0.727 31.179 31.823 0.137 0.000 0.658 92 V HN 0.341 nan 8.190 nan 0.000 0.452 93 A N 0.235 123.020 122.820 -0.059 0.000 1.865 93 A HA -0.224 4.097 4.320 0.003 0.000 0.217 93 A C 2.174 179.653 177.584 -0.176 0.000 1.191 93 A CA 2.167 53.977 52.037 -0.379 0.000 0.623 93 A CB -0.610 17.921 19.000 -0.781 0.000 0.826 93 A HN 0.470 nan 8.150 nan 0.000 0.444 94 I N -0.260 120.232 120.570 -0.132 0.000 2.068 94 I HA -0.326 3.845 4.170 0.003 0.000 0.238 94 I C 2.581 178.677 176.117 -0.034 0.000 1.046 94 I CA 1.836 63.086 61.300 -0.082 0.000 1.306 94 I CB -0.457 37.503 38.000 -0.066 0.000 1.023 94 I HN 0.289 nan 8.210 nan 0.000 0.399 95 E N 0.229 120.424 120.200 -0.008 0.000 2.114 95 E HA -0.269 4.083 4.350 0.003 0.000 0.199 95 E C 2.193 178.822 176.600 0.047 0.000 1.008 95 E CA 1.641 58.050 56.400 0.015 0.000 0.810 95 E CB -0.399 29.314 29.700 0.023 0.000 0.739 95 E HN 0.541 nan 8.360 nan 0.000 0.456 96 M N -0.338 119.322 119.600 0.100 0.000 2.132 96 M HA -0.123 4.359 4.480 0.003 0.000 0.263 96 M C 2.344 178.780 176.300 0.226 0.000 1.065 96 M CA 0.712 56.134 55.300 0.204 0.000 1.122 96 M CB -0.307 32.520 32.600 0.379 0.000 1.365 96 M HN 0.106 nan 8.290 nan 0.000 0.411 97 L N 1.102 122.381 121.223 0.093 0.000 2.013 97 L HA -0.220 4.121 4.340 0.003 0.000 0.212 97 L C 2.258 179.094 176.870 -0.055 0.000 1.073 97 L CA 1.990 56.824 54.840 -0.010 0.000 0.753 97 L CB -0.663 41.349 42.059 -0.078 0.000 0.890 97 L HN 0.201 nan 8.230 nan 0.000 0.432 98 E N -0.507 119.672 120.200 -0.036 0.000 2.150 98 E HA -0.155 4.197 4.350 0.003 0.000 0.193 98 E C 2.124 178.692 176.600 -0.052 0.000 0.985 98 E CA 0.980 57.346 56.400 -0.057 0.000 0.814 98 E CB -0.469 29.210 29.700 -0.035 0.000 0.752 98 E HN 0.490 nan 8.360 nan 0.000 0.466 99 L N -0.327 120.889 121.223 -0.011 0.000 2.341 99 L HA -0.054 4.288 4.340 0.003 0.000 0.214 99 L C 1.656 178.483 176.870 -0.070 0.000 1.115 99 L CA 1.076 55.896 54.840 -0.033 0.000 0.820 99 L CB -0.511 41.536 42.059 -0.020 0.000 0.944 99 L HN 0.049 nan 8.230 nan 0.000 0.452 100 Y N 1.501 121.703 120.300 -0.164 0.000 2.200 100 Y HA -0.116 4.432 4.550 -0.005 0.000 0.290 100 Y C 1.239 176.934 175.900 -0.342 0.000 1.137 100 Y CA 1.100 59.070 58.100 -0.216 0.000 1.163 100 Y CB 0.054 38.355 38.460 -0.265 0.000 0.988 100 Y HN 0.077 nan 8.280 nan 0.000 0.518 101 K N 2.766 122.943 120.400 -0.372 0.000 1.985 101 K HA -0.043 4.279 4.320 0.003 0.000 0.234 101 K C 0.062 176.614 176.600 -0.081 0.000 1.140 101 K CA 0.116 56.236 56.287 -0.279 0.000 1.141 101 K CB -0.334 32.008 32.500 -0.264 0.000 1.165 101 K HN 0.239 nan 8.250 nan 0.000 0.301 102 K N 0.000 120.391 120.400 -0.015 0.000 2.780 102 K HA 0.000 4.322 4.320 0.003 0.000 0.191 102 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 102 K CB 0.000 32.516 32.500 0.026 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543