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 3gb7_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.596 174.600 -0.007 0.000 1.055 22 S CA 0.000 58.204 58.200 0.006 0.000 1.107 22 S CB 0.000 63.201 63.200 0.002 0.000 0.593 23 A N 1.742 124.558 122.820 -0.006 0.000 2.573 23 A HA 0.265 4.585 4.320 -0.000 0.000 0.250 23 A C 1.331 178.754 177.584 -0.268 0.000 1.049 23 A CA 0.402 52.348 52.037 -0.152 0.000 0.767 23 A CB -0.509 18.379 19.000 -0.187 0.000 0.965 23 A HN 1.265 nan 8.150 nan 0.000 0.514 24 L N 3.973 125.065 121.223 -0.218 0.000 1.963 24 L HA -0.275 4.065 4.340 -0.000 0.000 0.220 24 L C 2.460 179.218 176.870 -0.186 0.000 1.076 24 L CA 3.236 57.997 54.840 -0.132 0.000 0.772 24 L CB -1.308 40.730 42.059 -0.035 0.000 0.892 24 L HN 0.954 nan 8.230 nan 0.000 0.435 25 H N -3.753 115.226 119.070 -0.151 0.000 2.466 25 H HA -0.240 4.316 4.556 -0.000 0.000 0.297 25 H C 1.740 176.886 175.328 -0.304 0.000 1.113 25 H CA 1.953 57.824 56.048 -0.295 0.000 1.273 25 H CB -1.291 28.182 29.762 -0.482 0.000 1.371 25 H HN 0.586 nan 8.280 nan 0.000 0.528 26 W N 0.689 121.808 121.300 -0.302 0.000 2.737 26 W HA 0.153 4.813 4.660 -0.000 0.000 0.262 26 W C 2.181 178.617 176.519 -0.139 0.000 1.282 26 W CA -0.592 56.638 57.345 -0.191 0.000 1.386 26 W CB 0.315 29.624 29.460 -0.252 0.000 1.099 26 W HN -0.012 nan 8.180 nan 0.000 0.621 27 R N 0.491 121.030 120.500 0.065 0.000 2.061 27 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 27 R C 2.284 178.596 176.300 0.020 0.000 1.140 27 R CA 1.612 57.729 56.100 0.028 0.000 0.940 27 R CB -1.414 28.882 30.300 -0.006 0.000 0.839 27 R HN 0.166 nan 8.270 nan 0.000 0.429 28 A N 1.275 124.094 122.820 -0.000 0.000 1.933 28 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 28 A C 2.384 179.967 177.584 -0.001 0.000 1.175 28 A CA 1.906 53.938 52.037 -0.009 0.000 0.628 28 A CB -0.593 18.394 19.000 -0.022 0.000 0.814 28 A HN 0.385 nan 8.150 nan 0.000 0.444 29 A N -0.398 122.435 122.820 0.023 0.000 1.851 29 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 29 A C 2.468 180.077 177.584 0.042 0.000 1.195 29 A CA 2.109 54.172 52.037 0.044 0.000 0.622 29 A CB -1.510 17.565 19.000 0.125 0.000 0.831 29 A HN 0.760 nan 8.150 nan 0.000 0.444 30 G N -0.801 108.037 108.800 0.065 0.000 2.418 30 G HA2 0.033 3.992 3.960 -0.000 0.000 0.217 30 G HA3 0.033 3.992 3.960 -0.000 0.000 0.217 30 G C 1.755 176.654 174.900 -0.001 0.000 1.158 30 G CA 1.498 46.614 45.100 0.027 0.000 0.771 30 G HN 0.860 nan 8.290 nan 0.000 0.545 31 A N 1.169 123.987 122.820 -0.002 0.000 1.940 31 A HA 0.218 4.538 4.320 -0.000 0.000 0.219 31 A C 2.723 180.290 177.584 -0.029 0.000 1.176 31 A CA 2.247 54.274 52.037 -0.016 0.000 0.631 31 A CB -0.662 18.330 19.000 -0.014 0.000 0.814 31 A HN 0.832 nan 8.150 nan 0.000 0.446 32 A N -1.388 121.410 122.820 -0.036 0.000 2.119 32 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 32 A C 2.070 179.603 177.584 -0.085 0.000 1.153 32 A CA 1.821 53.820 52.037 -0.063 0.000 0.692 32 A CB -0.727 18.231 19.000 -0.071 0.000 0.799 32 A HN 0.422 nan 8.150 nan 0.000 0.458 33 T N -1.403 113.114 114.554 -0.062 0.000 3.035 33 T HA 0.006 4.356 4.350 -0.000 0.000 0.259 33 T C 1.757 176.426 174.700 -0.051 0.000 1.078 33 T CA 1.076 63.137 62.100 -0.065 0.000 1.132 33 T CB 0.119 68.967 68.868 -0.033 0.000 0.900 33 T HN 0.197 nan 8.240 nan 0.000 0.480 34 V N 1.545 121.435 119.914 -0.039 0.000 2.379 34 V HA 0.065 4.185 4.120 -0.000 0.000 0.243 34 V C 2.177 178.249 176.094 -0.037 0.000 1.035 34 V CA 0.839 63.120 62.300 -0.032 0.000 1.035 34 V CB -0.380 31.428 31.823 -0.025 0.000 0.673 34 V HN 0.325 nan 8.190 nan 0.000 0.457 35 L N -0.064 121.134 121.223 -0.042 0.000 1.989 35 L HA -0.174 4.165 4.340 -0.000 0.000 0.211 35 L C 2.547 179.383 176.870 -0.055 0.000 1.071 35 L CA 2.732 57.545 54.840 -0.043 0.000 0.749 35 L CB -1.132 40.900 42.059 -0.046 0.000 0.890 35 L HN 0.482 nan 8.230 nan 0.000 0.431 36 L N -0.424 120.747 121.223 -0.085 0.000 2.013 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 36 L C 2.492 179.317 176.870 -0.074 0.000 1.073 36 L CA 1.758 56.530 54.840 -0.113 0.000 0.753 36 L CB -0.734 41.209 42.059 -0.193 0.000 0.890 36 L HN 0.057 nan 8.230 nan 0.000 0.432 37 V N -0.134 119.747 119.914 -0.054 0.000 2.332 37 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 37 V C 2.500 178.588 176.094 -0.011 0.000 1.055 37 V CA 2.225 64.511 62.300 -0.024 0.000 1.038 37 V CB -0.561 31.253 31.823 -0.015 0.000 0.651 37 V HN 0.461 nan 8.190 nan 0.000 0.450 38 I N -0.383 120.176 120.570 -0.017 0.000 2.142 38 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 38 I C 2.391 178.511 176.117 0.005 0.000 1.078 38 I CA 1.331 62.626 61.300 -0.009 0.000 1.343 38 I CB -0.494 37.497 38.000 -0.015 0.000 1.046 38 I HN 0.134 nan 8.210 nan 0.000 0.405 39 V N 1.054 120.966 119.914 -0.004 0.000 2.407 39 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 39 V C 2.390 178.499 176.094 0.025 0.000 1.055 39 V CA 1.582 63.888 62.300 0.010 0.000 1.049 39 V CB -0.474 31.340 31.823 -0.015 0.000 0.662 39 V HN 0.382 nan 8.190 nan 0.000 0.455 40 L N -1.003 120.223 121.223 0.006 0.000 2.083 40 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 40 L C 2.325 179.244 176.870 0.080 0.000 1.083 40 L CA 1.519 56.371 54.840 0.021 0.000 0.752 40 L CB -0.348 41.714 42.059 0.005 0.000 0.899 40 L HN 0.331 nan 8.230 nan 0.000 0.433 41 L N -0.922 120.344 121.223 0.071 0.000 2.068 41 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 41 L C 2.847 179.794 176.870 0.128 0.000 1.076 41 L CA 0.967 55.862 54.840 0.091 0.000 0.753 41 L CB -0.671 41.413 42.059 0.043 0.000 0.910 41 L HN 0.169 nan 8.230 nan 0.000 0.439 42 A N 0.480 123.361 122.820 0.102 0.000 1.940 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 42 A C 2.374 180.095 177.584 0.228 0.000 1.176 42 A CA 1.749 53.869 52.037 0.140 0.000 0.631 42 A CB -1.294 17.760 19.000 0.090 0.000 0.814 42 A HN 0.450 nan 8.150 nan 0.000 0.446 43 G N -0.528 108.395 108.800 0.205 0.000 2.459 43 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 43 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 43 G C 1.847 176.975 174.900 0.379 0.000 1.183 43 G CA 1.370 46.639 45.100 0.282 0.000 0.776 43 G HN 0.484 nan 8.290 nan 0.000 0.552 44 S N -0.279 115.636 115.700 0.359 0.000 2.374 44 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 44 S C 1.974 176.802 174.600 0.381 0.000 1.037 44 S CA 1.568 59.999 58.200 0.384 0.000 1.024 44 S CB -0.458 62.950 63.200 0.347 0.000 0.861 44 S HN 0.531 nan 8.310 nan 0.000 0.456 45 Y N 1.963 122.407 120.300 0.239 0.000 2.163 45 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 45 Y C 1.934 177.949 175.900 0.192 0.000 1.136 45 Y CA 1.319 59.560 58.100 0.235 0.000 1.147 45 Y CB -0.382 38.131 38.460 0.088 0.000 0.987 45 Y HN 0.132 nan 8.280 nan 0.000 0.509 46 L N -0.398 120.965 121.223 0.234 0.000 2.093 46 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 46 L C 2.772 179.661 176.870 0.033 0.000 1.085 46 L CA 0.928 55.830 54.840 0.103 0.000 0.755 46 L CB -1.075 41.099 42.059 0.191 0.000 0.904 46 L HN 0.335 nan 8.230 nan 0.000 0.435 47 A N 0.195 123.060 122.820 0.076 0.000 1.851 47 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 47 A C 2.366 179.861 177.584 -0.148 0.000 1.195 47 A CA 2.163 54.159 52.037 -0.068 0.000 0.622 47 A CB -1.029 17.865 19.000 -0.177 0.000 0.831 47 A HN 0.153 nan 8.150 nan 0.000 0.444 48 V N -0.285 119.543 119.914 -0.143 0.000 2.252 48 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 48 V C 2.531 178.502 176.094 -0.204 0.000 1.056 48 V CA 2.176 64.341 62.300 -0.225 0.000 1.022 48 V CB -0.887 30.726 31.823 -0.349 0.000 0.641 48 V HN 0.595 nan 8.190 nan 0.000 0.445 49 L N 0.567 121.657 121.223 -0.220 0.000 2.043 49 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 49 L C 2.319 179.111 176.870 -0.131 0.000 1.075 49 L CA 2.564 57.276 54.840 -0.212 0.000 0.752 49 L CB -0.823 41.058 42.059 -0.297 0.000 0.891 49 L HN 0.265 nan 8.230 nan 0.000 0.432 50 A N -1.666 121.102 122.820 -0.087 0.000 1.975 50 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 50 A C 2.108 179.677 177.584 -0.024 0.000 1.170 50 A CA 0.978 53.007 52.037 -0.013 0.000 0.656 50 A CB -0.332 18.724 19.000 0.094 0.000 0.821 50 A HN 0.467 nan 8.150 nan 0.000 0.449 51 E N 0.388 120.538 120.200 -0.084 0.000 2.158 51 E HA -0.009 4.340 4.350 -0.000 0.000 0.191 51 E C 0.512 177.054 176.600 -0.097 0.000 0.982 51 E CA 0.146 56.484 56.400 -0.102 0.000 0.823 51 E CB -0.165 29.430 29.700 -0.174 0.000 0.766 51 E HN 0.477 nan 8.360 nan 0.000 0.468 52 R N 0.030 120.463 120.500 -0.113 0.000 2.570 52 R HA 0.160 4.500 4.340 -0.000 0.000 0.277 52 R C 1.022 177.282 176.300 -0.067 0.000 1.039 52 R CA 0.971 57.011 56.100 -0.100 0.000 1.065 52 R CB 0.334 30.565 30.300 -0.115 0.000 0.964 52 R HN 0.334 nan 8.270 nan 0.000 0.428 53 G N 0.879 109.646 108.800 -0.055 0.000 2.238 53 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 53 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 53 G C -0.047 174.837 174.900 -0.028 0.000 0.996 53 G CA -0.120 44.959 45.100 -0.036 0.000 0.632 53 G HN 0.813 nan 8.290 nan 0.000 0.503 54 A N 1.574 124.373 122.820 -0.034 0.000 2.294 54 A HA 0.738 5.057 4.320 -0.000 0.000 0.316 54 A C -1.879 175.685 177.584 -0.033 0.000 1.359 54 A CA -1.137 50.884 52.037 -0.026 0.000 0.956 54 A CB 0.379 19.364 19.000 -0.025 0.000 1.155 54 A HN 0.141 nan 8.150 nan 0.000 0.544 55 P HA 0.223 nan 4.420 nan 0.000 0.264 55 P C 1.194 178.478 177.300 -0.028 0.000 1.183 55 P CA 1.903 64.988 63.100 -0.025 0.000 0.763 55 P CB 0.666 32.357 31.700 -0.015 0.000 0.807 56 G N 1.662 110.441 108.800 -0.035 0.000 2.205 56 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 56 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 56 G C 0.492 175.352 174.900 -0.067 0.000 0.980 56 G CA 0.038 45.114 45.100 -0.040 0.000 0.632 56 G HN 0.872 nan 8.290 nan 0.000 0.533 57 A N -0.306 122.468 122.820 -0.078 0.000 2.462 57 A HA 0.640 4.959 4.320 -0.000 0.000 0.243 57 A C 1.081 178.579 177.584 -0.144 0.000 1.076 57 A CA 1.190 53.156 52.037 -0.118 0.000 0.773 57 A CB 0.324 19.257 19.000 -0.112 0.000 1.010 57 A HN 0.510 nan 8.150 nan 0.000 0.493 58 Q N 0.538 120.218 119.800 -0.199 0.000 2.316 58 Q HA 0.143 4.483 4.340 -0.000 0.000 0.235 58 Q C -0.383 175.495 176.000 -0.203 0.000 0.863 58 Q CA -0.198 55.492 55.803 -0.189 0.000 0.939 58 Q CB 0.348 28.961 28.738 -0.209 0.000 1.108 58 Q HN 0.569 nan 8.270 nan 0.000 0.522 59 L N 2.739 123.799 121.223 -0.271 0.000 2.437 59 L HA 0.155 4.495 4.340 -0.000 0.000 0.243 59 L C 0.571 177.284 176.870 -0.262 0.000 1.346 59 L CA 0.497 55.146 54.840 -0.319 0.000 1.233 59 L CB -0.232 41.506 42.059 -0.535 0.000 1.436 59 L HN 0.224 nan 8.230 nan 0.000 0.416 60 I N -2.213 118.229 120.570 -0.213 0.000 4.240 60 I HA 0.323 4.493 4.170 -0.000 0.000 0.331 60 I C -0.005 175.939 176.117 -0.289 0.000 1.381 60 I CA -0.123 61.040 61.300 -0.228 0.000 1.136 60 I CB 0.281 38.176 38.000 -0.176 0.000 1.137 60 I HN 0.328 nan 8.210 nan 0.000 0.411 61 T N -3.461 110.931 114.554 -0.271 0.000 2.900 61 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 61 T C 0.352 174.891 174.700 -0.268 0.000 1.044 61 T CA -0.534 61.369 62.100 -0.328 0.000 0.995 61 T CB 1.650 70.433 68.868 -0.142 0.000 1.072 61 T HN 0.148 nan 8.240 nan 0.000 0.473 62 Y N 1.098 121.425 120.300 0.045 0.000 2.070 62 Y HA -0.019 4.531 4.550 -0.000 0.000 0.280 62 Y C -0.597 175.372 175.900 0.114 0.000 1.148 62 Y CA 1.484 59.635 58.100 0.085 0.000 1.125 62 Y CB -2.177 36.340 38.460 0.095 0.000 0.975 62 Y HN 0.498 nan 8.280 nan 0.000 0.492 63 P HA -0.293 nan 4.420 nan 0.000 0.214 63 P C 1.217 178.648 177.300 0.217 0.000 1.172 63 P CA 2.803 66.019 63.100 0.192 0.000 0.925 63 P CB -0.204 31.574 31.700 0.129 0.000 0.793 64 R N -0.361 120.250 120.500 0.185 0.000 2.120 64 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 64 R C 2.154 178.651 176.300 0.328 0.000 1.123 64 R CA 1.619 57.879 56.100 0.267 0.000 0.975 64 R CB -1.524 28.889 30.300 0.187 0.000 0.866 64 R HN 0.047 nan 8.270 nan 0.000 0.446 65 A N 1.720 124.679 122.820 0.232 0.000 2.024 65 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 65 A C 2.138 179.983 177.584 0.436 0.000 1.164 65 A CA 1.191 53.392 52.037 0.274 0.000 0.643 65 A CB -0.367 18.725 19.000 0.153 0.000 0.806 65 A HN 0.365 nan 8.150 nan 0.000 0.451 66 L N -1.104 120.336 121.223 0.362 0.000 2.072 66 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 66 L C 2.253 179.326 176.870 0.338 0.000 1.079 66 L CA 1.842 56.875 54.840 0.321 0.000 0.752 66 L CB -0.568 41.652 42.059 0.268 0.000 0.906 66 L HN 0.706 nan 8.230 nan 0.000 0.436 67 W N -0.880 120.536 121.300 0.194 0.000 2.374 67 W HA -0.278 4.382 4.660 -0.000 0.000 0.288 67 W C 2.063 178.705 176.519 0.205 0.000 1.218 67 W CA 1.071 58.518 57.345 0.171 0.000 1.245 67 W CB -0.566 28.990 29.460 0.159 0.000 1.126 67 W HN 0.494 nan 8.180 nan 0.000 0.545 68 W N 2.364 123.631 121.300 -0.054 0.000 2.381 68 W HA -0.175 4.485 4.660 -0.000 0.000 0.301 68 W C 2.504 178.934 176.519 -0.148 0.000 1.205 68 W CA 2.931 60.171 57.345 -0.175 0.000 1.285 68 W CB -0.720 28.724 29.460 -0.027 0.000 1.133 68 W HN -0.268 nan 8.180 nan 0.000 0.521 69 S N 0.720 116.271 115.700 -0.248 0.000 2.348 69 S HA -0.238 4.232 4.470 -0.000 0.000 0.221 69 S C 1.885 176.240 174.600 -0.408 0.000 1.033 69 S CA 1.950 59.851 58.200 -0.499 0.000 1.010 69 S CB -1.087 62.063 63.200 -0.083 0.000 0.891 69 S HN 0.170 nan 8.310 nan 0.000 0.442 70 V N 2.010 121.792 119.914 -0.220 0.000 2.287 70 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 70 V C 2.453 178.361 176.094 -0.309 0.000 1.053 70 V CA 1.885 64.088 62.300 -0.162 0.000 1.027 70 V CB -0.795 31.023 31.823 -0.008 0.000 0.646 70 V HN 0.469 nan 8.190 nan 0.000 0.447 71 E N -0.155 119.714 120.200 -0.552 0.000 2.065 71 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 71 E C 2.313 178.637 176.600 -0.460 0.000 1.016 71 E CA 2.196 58.224 56.400 -0.620 0.000 0.818 71 E CB -0.294 28.961 29.700 -0.741 0.000 0.749 71 E HN 0.642 nan 8.360 nan 0.000 0.453 72 T N 0.566 114.784 114.554 -0.560 0.000 2.643 72 T HA -0.185 4.165 4.350 -0.000 0.000 0.264 72 T C 1.956 176.484 174.700 -0.286 0.000 1.045 72 T CA 1.397 63.209 62.100 -0.481 0.000 1.155 72 T CB -0.410 67.983 68.868 -0.792 0.000 0.863 72 T HN 0.301 nan 8.240 nan 0.000 0.420 73 A N 1.641 124.308 122.820 -0.256 0.000 1.958 73 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 73 A C 2.422 180.073 177.584 0.113 0.000 1.178 73 A CA 2.348 54.331 52.037 -0.089 0.000 0.642 73 A CB -1.148 17.800 19.000 -0.088 0.000 0.816 73 A HN 0.658 nan 8.150 nan 0.000 0.453 74 T N -3.415 111.166 114.554 0.045 0.000 3.107 74 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 74 T C 0.894 175.526 174.700 -0.114 0.000 1.096 74 T CA 1.244 63.353 62.100 0.015 0.000 1.012 74 T CB -0.946 67.859 68.868 -0.104 0.000 0.977 74 T HN 1.496 nan 8.240 nan 0.000 0.527 75 T N -1.122 113.359 114.554 -0.122 0.000 4.093 75 T HA -0.238 4.112 4.350 -0.000 0.000 0.334 75 T C 0.999 175.586 174.700 -0.189 0.000 0.773 75 T CA 0.680 62.698 62.100 -0.138 0.000 1.900 75 T CB -2.801 66.015 68.868 -0.087 0.000 1.911 75 T HN 0.356 nan 8.240 nan 0.000 0.844 76 V N 0.989 120.738 119.914 -0.276 0.000 2.591 76 V HA 0.264 4.384 4.120 -0.000 0.000 0.249 76 V C 2.290 178.135 176.094 -0.415 0.000 1.053 76 V CA 1.147 63.218 62.300 -0.383 0.000 1.068 76 V CB -1.117 30.367 31.823 -0.565 0.000 0.689 76 V HN 1.512 nan 8.190 nan 0.000 0.462 77 G N -0.336 108.259 108.800 -0.342 0.000 2.318 77 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 77 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 77 G C 0.159 174.994 174.900 -0.109 0.000 0.329 77 G CA 0.866 45.851 45.100 -0.191 0.000 1.034 77 G HN 0.579 nan 8.290 nan 0.000 0.438 78 Y N 0.603 120.916 120.300 0.022 0.000 2.475 78 Y HA 0.239 4.789 4.550 -0.000 0.000 0.289 78 Y C 2.483 178.450 175.900 0.111 0.000 1.121 78 Y CA 0.599 58.745 58.100 0.076 0.000 1.257 78 Y CB 0.483 39.020 38.460 0.127 0.000 1.026 78 Y HN 1.127 nan 8.280 nan 0.000 0.555 79 G N 0.616 109.594 108.800 0.297 0.000 2.141 79 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 79 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 79 G C 0.545 175.655 174.900 0.350 0.000 0.982 79 G CA 0.557 45.847 45.100 0.317 0.000 0.662 79 G HN 0.506 nan 8.290 nan 0.000 0.527 80 D N -0.238 120.346 120.400 0.308 0.000 2.323 80 D HA 0.204 4.844 4.640 -0.000 0.000 0.209 80 D C 1.018 177.404 176.300 0.143 0.000 0.973 80 D CA 0.578 54.714 54.000 0.225 0.000 0.874 80 D CB 0.316 41.267 40.800 0.252 0.000 0.930 80 D HN 0.524 nan 8.370 nan 0.000 0.521 81 L N -0.054 121.278 121.223 0.182 0.000 2.513 81 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 81 L C -1.682 175.272 176.870 0.140 0.000 0.945 81 L CA -1.319 53.528 54.840 0.012 0.000 0.848 81 L CB 2.126 44.252 42.059 0.112 0.000 1.334 81 L HN 0.021 nan 8.230 nan 0.000 0.407 82 Y N 1.732 122.043 120.300 0.018 0.000 2.604 82 Y HA 0.704 5.254 4.550 -0.000 0.000 0.331 82 Y C -3.076 172.756 175.900 -0.112 0.000 1.158 82 Y CA -2.409 55.719 58.100 0.047 0.000 1.056 82 Y CB 0.611 39.145 38.460 0.122 0.000 1.330 82 Y HN 0.266 nan 8.280 nan 0.000 0.457 83 P HA 0.229 nan 4.420 nan 0.000 0.274 83 P C 0.292 177.658 177.300 0.110 0.000 1.231 83 P CA -0.179 62.901 63.100 -0.033 0.000 0.790 83 P CB 2.390 34.074 31.700 -0.027 0.000 0.951 84 V N -1.611 118.324 119.914 0.035 0.000 3.451 84 V HA 0.183 4.303 4.120 -0.000 0.000 0.288 84 V C 0.704 176.817 176.094 0.031 0.000 1.502 84 V CA 0.556 62.895 62.300 0.065 0.000 1.026 84 V CB -0.344 31.515 31.823 0.060 0.000 0.840 84 V HN 0.666 nan 8.190 nan 0.000 0.437 85 T N -1.821 112.744 114.554 0.019 0.000 2.943 85 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 85 T C 0.839 175.548 174.700 0.015 0.000 1.015 85 T CA 0.113 62.230 62.100 0.028 0.000 1.042 85 T CB 2.264 71.163 68.868 0.052 0.000 1.055 85 T HN 0.192 nan 8.240 nan 0.000 0.500 86 L N 0.406 121.616 121.223 -0.022 0.000 2.079 86 L HA 0.130 4.469 4.340 -0.000 0.000 0.210 86 L C 1.960 178.696 176.870 -0.224 0.000 1.081 86 L CA 1.557 56.308 54.840 -0.149 0.000 0.752 86 L CB -1.064 40.853 42.059 -0.237 0.000 0.896 86 L HN 0.846 nan 8.230 nan 0.000 0.433 87 W N -0.290 121.016 121.300 0.009 0.000 2.453 87 W HA 0.108 4.768 4.660 -0.000 0.000 0.289 87 W C 2.494 179.026 176.519 0.022 0.000 1.215 87 W CA 1.095 58.449 57.345 0.015 0.000 1.297 87 W CB -0.781 28.682 29.460 0.005 0.000 1.113 87 W HN 0.268 nan 8.180 nan 0.000 0.551 88 G N 0.593 109.503 108.800 0.183 0.000 2.446 88 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 88 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 88 G C 1.523 176.502 174.900 0.133 0.000 1.168 88 G CA 0.954 46.110 45.100 0.094 0.000 0.771 88 G HN 0.181 nan 8.290 nan 0.000 0.551 89 R N -0.765 119.790 120.500 0.092 0.000 2.096 89 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 89 R C 2.650 178.998 176.300 0.080 0.000 1.127 89 R CA 1.147 57.303 56.100 0.094 0.000 0.968 89 R CB -0.729 29.589 30.300 0.030 0.000 0.861 89 R HN 0.374 nan 8.270 nan 0.000 0.440 90 C N 0.087 119.400 119.300 0.022 0.000 2.425 90 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 90 C C 2.687 177.754 174.990 0.129 0.000 1.280 90 C CA 0.547 59.566 59.018 0.002 0.000 1.744 90 C CB -0.542 27.110 27.740 -0.146 0.000 1.989 90 C HN 0.302 nan 8.230 nan 0.000 0.491 91 V N 0.991 121.036 119.914 0.218 0.000 2.427 91 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 91 V C 2.628 178.889 176.094 0.279 0.000 1.051 91 V CA 2.129 64.590 62.300 0.268 0.000 1.048 91 V CB -1.087 30.925 31.823 0.315 0.000 0.666 91 V HN 0.610 nan 8.190 nan 0.000 0.456 92 A N -0.255 122.762 122.820 0.329 0.000 1.898 92 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 92 A C 2.373 180.018 177.584 0.102 0.000 1.181 92 A CA 1.913 54.128 52.037 0.297 0.000 0.620 92 A CB -0.644 18.602 19.000 0.410 0.000 0.819 92 A HN 0.333 nan 8.150 nan 0.000 0.442 93 V N -0.255 119.712 119.914 0.088 0.000 2.392 93 V HA -0.233 3.886 4.120 -0.000 0.000 0.249 93 V C 2.550 178.658 176.094 0.023 0.000 1.059 93 V CA 2.001 64.323 62.300 0.036 0.000 1.051 93 V CB -0.704 31.132 31.823 0.022 0.000 0.658 93 V HN 0.384 nan 8.190 nan 0.000 0.455 94 V N -0.528 119.415 119.914 0.047 0.000 2.358 94 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 94 V C 2.394 178.488 176.094 -0.001 0.000 1.047 94 V CA 1.708 64.028 62.300 0.033 0.000 1.035 94 V CB -0.304 31.560 31.823 0.068 0.000 0.658 94 V HN 0.400 nan 8.190 nan 0.000 0.452 95 V N -0.363 119.544 119.914 -0.013 0.000 2.295 95 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 95 V C 2.401 178.428 176.094 -0.111 0.000 1.049 95 V CA 2.511 64.758 62.300 -0.089 0.000 1.024 95 V CB -0.632 31.071 31.823 -0.201 0.000 0.648 95 V HN 0.441 nan 8.190 nan 0.000 0.447 96 M N -0.531 119.009 119.600 -0.100 0.000 2.073 96 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 96 M C 2.218 178.487 176.300 -0.050 0.000 1.070 96 M CA 1.936 57.189 55.300 -0.079 0.000 1.103 96 M CB -0.674 31.894 32.600 -0.054 0.000 1.321 96 M HN 0.224 nan 8.290 nan 0.000 0.405 97 V N 0.228 120.119 119.914 -0.038 0.000 2.407 97 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 97 V C 2.586 178.650 176.094 -0.050 0.000 1.055 97 V CA 1.972 64.253 62.300 -0.032 0.000 1.049 97 V CB -1.234 30.577 31.823 -0.020 0.000 0.662 97 V HN 0.547 nan 8.190 nan 0.000 0.455 98 A N 0.461 123.242 122.820 -0.066 0.000 1.873 98 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 98 A C 2.443 179.930 177.584 -0.162 0.000 1.186 98 A CA 1.888 53.867 52.037 -0.098 0.000 0.616 98 A CB -1.284 17.661 19.000 -0.091 0.000 0.823 98 A HN 0.507 nan 8.150 nan 0.000 0.442 99 G N 0.192 108.895 108.800 -0.162 0.000 2.459 99 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 99 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 99 G C 1.533 176.356 174.900 -0.129 0.000 1.183 99 G CA 1.248 46.210 45.100 -0.230 0.000 0.776 99 G HN 0.478 nan 8.290 nan 0.000 0.552 100 I N 0.761 121.336 120.570 0.008 0.000 2.226 100 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 100 I C 2.959 179.088 176.117 0.020 0.000 1.100 100 I CA 1.478 62.820 61.300 0.070 0.000 1.374 100 I CB -0.493 37.528 38.000 0.035 0.000 1.057 100 I HN 0.111 nan 8.210 nan 0.000 0.413 101 T N 0.007 114.538 114.554 -0.039 0.000 2.821 101 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 101 T C 2.124 176.782 174.700 -0.070 0.000 1.046 101 T CA 1.610 63.684 62.100 -0.045 0.000 1.139 101 T CB -0.113 68.723 68.868 -0.052 0.000 0.871 101 T HN 0.288 nan 8.240 nan 0.000 0.454 102 S N 1.231 116.836 115.700 -0.158 0.000 2.335 102 S HA 0.010 4.480 4.470 -0.000 0.000 0.216 102 S C 1.690 176.212 174.600 -0.131 0.000 1.032 102 S CA 1.059 59.128 58.200 -0.219 0.000 1.000 102 S CB -0.705 62.235 63.200 -0.433 0.000 0.928 102 S HN 0.522 nan 8.310 nan 0.000 0.434 103 F N 1.596 121.530 119.950 -0.027 0.000 2.346 103 F HA -0.075 4.452 4.527 -0.000 0.000 0.301 103 F C 2.334 178.118 175.800 -0.027 0.000 1.070 103 F CA 0.445 58.430 58.000 -0.025 0.000 1.407 103 F CB -0.242 38.739 39.000 -0.031 0.000 1.072 103 F HN 0.353 nan 8.300 nan 0.000 0.543 104 G N -1.041 107.830 108.800 0.118 0.000 2.833 104 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.210 104 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.210 104 G C 1.208 176.114 174.900 0.010 0.000 1.139 104 G CA -0.067 45.066 45.100 0.055 0.000 0.771 104 G HN 0.241 nan 8.290 nan 0.000 0.535 105 L N 0.876 122.096 121.223 -0.005 0.000 2.492 105 L HA 0.277 4.616 4.340 -0.000 0.000 0.223 105 L C 2.420 179.265 176.870 -0.041 0.000 1.132 105 L CA 0.781 55.602 54.840 -0.033 0.000 0.850 105 L CB 0.332 42.367 42.059 -0.040 0.000 0.966 105 L HN 0.035 nan 8.230 nan 0.000 0.454 106 V N -1.746 118.166 119.914 -0.004 0.000 2.426 106 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 106 V C 2.327 178.394 176.094 -0.044 0.000 1.036 106 V CA 1.843 64.147 62.300 0.006 0.000 1.044 106 V CB -0.699 31.177 31.823 0.088 0.000 0.688 106 V HN 0.385 nan 8.190 nan 0.000 0.462 107 T N 1.140 115.686 114.554 -0.013 0.000 2.699 107 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 107 T C 1.985 176.627 174.700 -0.098 0.000 1.036 107 T CA 1.868 63.945 62.100 -0.037 0.000 1.147 107 T CB -0.454 68.413 68.868 -0.002 0.000 0.862 107 T HN 0.542 nan 8.240 nan 0.000 0.446 108 A N 0.793 123.555 122.820 -0.096 0.000 2.121 108 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 108 A C 2.471 179.921 177.584 -0.223 0.000 1.154 108 A CA 1.538 53.498 52.037 -0.127 0.000 0.679 108 A CB -0.677 18.267 19.000 -0.093 0.000 0.795 108 A HN 0.515 nan 8.150 nan 0.000 0.458 109 A N -0.244 122.411 122.820 -0.276 0.000 1.903 109 A HA 0.177 4.497 4.320 -0.000 0.000 0.213 109 A C 1.956 179.171 177.584 -0.616 0.000 1.185 109 A CA 0.967 52.697 52.037 -0.512 0.000 0.628 109 A CB -0.462 18.209 19.000 -0.549 0.000 0.830 109 A HN 0.417 nan 8.150 nan 0.000 0.446 110 L N -0.497 120.480 121.223 -0.409 0.000 2.362 110 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 110 L C 2.821 179.352 176.870 -0.565 0.000 1.134 110 L CA 0.760 55.343 54.840 -0.427 0.000 0.807 110 L CB -0.414 41.433 42.059 -0.352 0.000 0.927 110 L HN 0.449 nan 8.230 nan 0.000 0.447 111 A N -0.367 122.249 122.820 -0.339 0.000 1.903 111 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 111 A C 2.309 179.786 177.584 -0.177 0.000 1.185 111 A CA 1.595 53.516 52.037 -0.193 0.000 0.628 111 A CB -0.629 18.299 19.000 -0.120 0.000 0.830 111 A HN 0.316 nan 8.150 nan 0.000 0.446 112 T N -1.747 112.617 114.554 -0.317 0.000 3.007 112 T HA -0.141 4.208 4.350 -0.000 0.000 0.270 112 T C 1.391 175.922 174.700 -0.282 0.000 1.107 112 T CA 1.225 63.081 62.100 -0.408 0.000 1.118 112 T CB -0.215 68.155 68.868 -0.830 0.000 0.889 112 T HN 0.701 nan 8.240 nan 0.000 0.506 113 W N 0.896 121.956 121.300 -0.400 0.000 2.480 113 W HA 0.214 4.874 4.660 -0.000 0.000 0.299 113 W C 1.261 177.865 176.519 0.143 0.000 1.187 113 W CA -0.238 57.060 57.345 -0.078 0.000 1.347 113 W CB -0.459 29.029 29.460 0.046 0.000 1.121 113 W HN 0.112 nan 8.180 nan 0.000 0.533 114 F N 0.085 120.048 119.950 0.022 0.000 2.234 114 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 114 F C 2.264 177.982 175.800 -0.137 0.000 1.087 114 F CA 0.830 58.739 58.000 -0.152 0.000 1.340 114 F CB -1.503 37.467 39.000 -0.051 0.000 1.031 114 F HN -0.297 nan 8.300 nan 0.000 0.500 115 V N -0.282 119.685 119.914 0.089 0.000 2.453 115 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 115 V C 2.643 178.722 176.094 -0.024 0.000 1.048 115 V CA 1.796 64.099 62.300 0.004 0.000 1.049 115 V CB -1.328 30.476 31.823 -0.032 0.000 0.672 115 V HN 0.398 nan 8.190 nan 0.000 0.457 116 G N -0.069 108.724 108.800 -0.010 0.000 2.404 116 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 116 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 116 G C 1.717 176.606 174.900 -0.018 0.000 1.174 116 G CA 0.300 45.405 45.100 0.008 0.000 0.780 116 G HN 0.298 nan 8.290 nan 0.000 0.537 117 R N 0.536 120.989 120.500 -0.078 0.000 2.075 117 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 117 R C 2.351 178.596 176.300 -0.091 0.000 1.126 117 R CA 1.405 57.433 56.100 -0.119 0.000 0.963 117 R CB -0.807 29.335 30.300 -0.264 0.000 0.858 117 R HN 0.518 nan 8.270 nan 0.000 0.435 118 E N 1.113 121.259 120.200 -0.089 0.000 2.051 118 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 118 E C 1.823 178.384 176.600 -0.064 0.000 0.991 118 E CA 1.330 57.682 56.400 -0.080 0.000 0.799 118 E CB -0.159 29.496 29.700 -0.075 0.000 0.748 118 E HN 0.032 nan 8.360 nan 0.000 0.449 119 Q N 0.193 119.952 119.800 -0.069 0.000 2.443 119 Q HA -0.177 4.163 4.340 -0.000 0.000 0.213 119 Q C 1.119 177.117 176.000 -0.004 0.000 0.982 119 Q CA 1.842 57.594 55.803 -0.085 0.000 0.894 119 Q CB -0.017 28.662 28.738 -0.099 0.000 0.947 119 Q HN 0.672 nan 8.270 nan 0.000 0.480 120 E N -1.573 118.628 120.200 0.001 0.000 2.372 120 E HA 0.027 4.377 4.350 -0.000 0.000 0.201 120 E C 1.435 178.042 176.600 0.013 0.000 0.938 120 E CA -0.118 56.297 56.400 0.025 0.000 0.944 120 E CB -0.159 29.554 29.700 0.022 0.000 0.937 120 E HN 0.032 nan 8.360 nan 0.000 0.495 121 R N 1.907 122.400 120.500 -0.012 0.000 2.325 121 R HA 0.134 4.474 4.340 -0.000 0.000 0.214 121 R C 0.844 177.139 176.300 -0.007 0.000 0.961 121 R CA 0.252 56.341 56.100 -0.019 0.000 1.086 121 R CB -0.023 30.250 30.300 -0.045 0.000 1.037 121 R HN 0.143 nan 8.270 nan 0.000 0.493 122 R N -2.137 118.371 120.500 0.013 0.000 2.492 122 R HA 0.220 4.560 4.340 -0.000 0.000 0.219 122 R C 0.872 177.215 176.300 0.072 0.000 0.886 122 R CA 0.627 56.746 56.100 0.031 0.000 1.003 122 R CB 1.266 31.581 30.300 0.023 0.000 1.345 122 R HN 0.358 nan 8.270 nan 0.000 0.631 123 G N -0.175 108.686 108.800 0.102 0.000 4.373 123 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.195 123 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.195 123 G C -0.236 174.734 174.900 0.117 0.000 1.377 123 G CA -0.556 44.606 45.100 0.102 0.000 0.858 123 G HN 0.158 nan 8.290 nan 0.000 0.307 124 H N 0.000 119.070 119.070 -0.000 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.050 56.048 0.004 0.000 1.023 124 H CB 0.000 29.764 29.762 0.004 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496