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 3g12_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLITSITIN TSHLQGMLGF YRIIGFQFTA SXXXXXSEVH RAVHNGVEFS DATA SEQUENCE LYSIQNPQRS QIPSLQLGFQ ITDLEKTVQE LVKIPGAMCI LDPTDMPXGK DATA SEQUENCE KAIVLDPDGH SIELCE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 L N 1.697 122.925 121.223 0.008 0.000 2.436 3 L HA 0.837 5.176 4.340 -0.002 0.000 0.268 3 L C -1.934 174.943 176.870 0.012 0.000 0.974 3 L CA -0.595 54.251 54.840 0.009 0.000 0.826 3 L CB 1.831 43.895 42.059 0.009 0.000 1.291 3 L HN 0.356 nan 8.230 nan 0.000 0.406 4 L N 5.679 126.911 121.223 0.015 0.000 2.410 4 L HA 0.541 4.880 4.340 -0.002 0.000 0.270 4 L C -0.679 176.206 176.870 0.025 0.000 0.983 4 L CA -0.647 54.204 54.840 0.019 0.000 0.822 4 L CB 2.239 44.309 42.059 0.019 0.000 1.285 4 L HN 0.553 nan 8.230 nan 0.000 0.409 5 I N 2.194 122.782 120.570 0.030 0.000 2.436 5 I HA 0.053 4.222 4.170 -0.002 0.000 0.289 5 I C 1.172 177.320 176.117 0.051 0.000 1.083 5 I CA 0.278 61.602 61.300 0.040 0.000 1.372 5 I CB 1.066 39.094 38.000 0.045 0.000 1.408 5 I HN 0.766 nan 8.210 nan 0.000 0.516 6 T N -0.043 114.541 114.554 0.051 0.000 2.969 6 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 6 T C 0.489 175.235 174.700 0.076 0.000 1.021 6 T CA 0.089 62.224 62.100 0.058 0.000 1.003 6 T CB 0.269 69.163 68.868 0.043 0.000 1.040 6 T HN 0.576 nan 8.240 nan 0.000 0.492 7 S N 1.246 116.990 115.700 0.074 0.000 2.543 7 S HA 0.691 5.160 4.470 -0.002 0.000 0.271 7 S C -1.425 173.223 174.600 0.081 0.000 1.148 7 S CA -1.101 57.150 58.200 0.086 0.000 0.914 7 S CB 1.623 64.862 63.200 0.065 0.000 1.096 7 S HN 0.201 nan 8.310 nan 0.000 0.471 8 I N 2.631 123.269 120.570 0.113 0.000 2.362 8 I HA 0.489 4.658 4.170 -0.002 0.000 0.289 8 I C -0.238 175.851 176.117 -0.047 0.000 0.994 8 I CA -0.307 61.046 61.300 0.089 0.000 1.158 8 I CB 0.995 39.151 38.000 0.260 0.000 1.315 8 I HN 0.761 nan 8.210 nan 0.000 0.451 9 T N 7.195 121.699 114.554 -0.084 0.000 2.824 9 T HA 0.673 5.022 4.350 -0.002 0.000 0.282 9 T C -0.042 174.567 174.700 -0.153 0.000 0.993 9 T CA -0.344 61.673 62.100 -0.138 0.000 0.967 9 T CB 1.901 70.727 68.868 -0.070 0.000 0.960 9 T HN 0.285 nan 8.240 nan 0.000 0.441 10 I N 3.512 123.961 120.570 -0.202 0.000 2.410 10 I HA 0.310 4.479 4.170 -0.002 0.000 0.286 10 I C -0.152 175.944 176.117 -0.036 0.000 1.009 10 I CA -0.902 60.328 61.300 -0.117 0.000 1.111 10 I CB 1.356 39.268 38.000 -0.147 0.000 1.262 10 I HN 0.480 nan 8.210 nan 0.000 0.443 11 N N 4.519 123.211 118.700 -0.014 0.000 2.411 11 N HA 0.191 4.930 4.740 -0.002 0.000 0.259 11 N C -0.405 175.120 175.510 0.025 0.000 1.103 11 N CA 0.094 53.152 53.050 0.013 0.000 0.954 11 N CB 1.833 40.297 38.487 -0.038 0.000 1.085 11 N HN 0.518 nan 8.380 nan 0.000 0.485 12 T N -0.601 113.969 114.554 0.025 0.000 2.876 12 T HA 0.256 4.605 4.350 -0.002 0.000 0.289 12 T C 0.765 175.429 174.700 -0.060 0.000 1.014 12 T CA -0.706 61.399 62.100 0.009 0.000 0.986 12 T CB 0.741 69.639 68.868 0.050 0.000 1.021 12 T HN 0.394 nan 8.240 nan 0.000 0.458 13 S N 2.386 117.979 115.700 -0.179 0.000 2.577 13 S HA 0.185 4.654 4.470 -0.002 0.000 0.219 13 S C 0.157 174.477 174.600 -0.468 0.000 0.962 13 S CA -0.108 57.905 58.200 -0.311 0.000 0.921 13 S CB -0.498 62.488 63.200 -0.357 0.000 0.789 13 S HN 0.831 nan 8.310 nan 0.000 0.497 14 H N 0.866 119.927 119.070 -0.014 0.000 2.471 14 H HA 0.403 4.957 4.556 -0.002 0.000 0.234 14 H C 1.017 176.327 175.328 -0.029 0.000 1.388 14 H CA -0.515 55.522 56.048 -0.019 0.000 1.198 14 H CB 0.342 30.092 29.762 -0.019 0.000 1.714 14 H HN 0.101 nan 8.280 nan 0.000 0.536 15 L N 0.114 121.347 121.223 0.017 0.000 2.013 15 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 15 L C 1.806 178.625 176.870 -0.085 0.000 1.073 15 L CA 1.730 56.539 54.840 -0.051 0.000 0.753 15 L CB 0.044 42.061 42.059 -0.070 0.000 0.890 15 L HN 0.590 nan 8.230 nan 0.000 0.432 16 Q N -0.642 119.131 119.800 -0.046 0.000 2.079 16 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 16 Q C 2.073 178.065 176.000 -0.014 0.000 0.974 16 Q CA 1.593 57.364 55.803 -0.054 0.000 0.840 16 Q CB -0.589 28.136 28.738 -0.021 0.000 0.898 16 Q HN 0.621 nan 8.270 nan 0.000 0.430 17 G N 0.525 109.345 108.800 0.032 0.000 2.418 17 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 17 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 17 G C 1.458 176.414 174.900 0.093 0.000 1.158 17 G CA 0.606 45.737 45.100 0.052 0.000 0.771 17 G HN 0.170 nan 8.290 nan 0.000 0.545 18 M N 0.049 119.705 119.600 0.094 0.000 2.175 18 M HA 0.154 4.633 4.480 -0.002 0.000 0.264 18 M C 2.641 179.072 176.300 0.219 0.000 1.063 18 M CA 0.757 56.174 55.300 0.196 0.000 1.119 18 M CB -0.961 31.745 32.600 0.176 0.000 1.377 18 M HN 0.186 nan 8.290 nan 0.000 0.415 19 L N -0.397 120.803 121.223 -0.038 0.000 2.017 19 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 19 L C 2.638 179.543 176.870 0.059 0.000 1.073 19 L CA 1.466 56.194 54.840 -0.186 0.000 0.745 19 L CB -1.184 40.656 42.059 -0.364 0.000 0.894 19 L HN 0.370 nan 8.230 nan 0.000 0.432 20 G N -0.750 108.089 108.800 0.065 0.000 2.418 20 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.217 20 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.217 20 G C 1.471 176.435 174.900 0.106 0.000 1.158 20 G CA 0.650 45.799 45.100 0.082 0.000 0.771 20 G HN 0.253 nan 8.290 nan 0.000 0.545 21 F N 0.425 120.357 119.950 -0.029 0.000 2.046 21 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 21 F C 2.444 178.130 175.800 -0.191 0.000 1.123 21 F CA 1.564 59.467 58.000 -0.162 0.000 1.199 21 F CB -0.163 38.667 39.000 -0.283 0.000 0.972 21 F HN 0.179 nan 8.300 nan 0.000 0.474 22 Y N -0.267 120.261 120.300 0.381 0.000 2.516 22 Y HA 0.022 4.570 4.550 -0.003 0.000 0.291 22 Y C 2.385 178.515 175.900 0.384 0.000 1.131 22 Y CA 0.636 58.965 58.100 0.382 0.000 1.281 22 Y CB -0.486 38.301 38.460 0.546 0.000 1.013 22 Y HN -0.033 nan 8.280 nan 0.000 0.554 23 R N -0.031 120.722 120.500 0.422 0.000 2.075 23 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 23 R C 2.007 178.345 176.300 0.063 0.000 1.126 23 R CA 1.604 57.865 56.100 0.268 0.000 0.963 23 R CB -0.410 30.023 30.300 0.222 0.000 0.858 23 R HN 0.347 nan 8.270 nan 0.000 0.435 24 I N 0.606 121.155 120.570 -0.035 0.000 2.286 24 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 24 I C 2.205 178.201 176.117 -0.202 0.000 1.115 24 I CA 1.290 62.505 61.300 -0.142 0.000 1.392 24 I CB -0.206 37.659 38.000 -0.226 0.000 1.065 24 I HN 0.162 nan 8.210 nan 0.000 0.418 25 I N 0.224 120.645 120.570 -0.248 0.000 2.286 25 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 25 I C 1.767 177.683 176.117 -0.335 0.000 1.115 25 I CA 1.694 62.804 61.300 -0.316 0.000 1.392 25 I CB -0.285 37.479 38.000 -0.393 0.000 1.065 25 I HN 0.504 nan 8.210 nan 0.000 0.418 26 G N -0.768 107.872 108.800 -0.266 0.000 2.870 26 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 26 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 26 G C -0.020 174.630 174.900 -0.416 0.000 0.973 26 G CA -0.739 44.151 45.100 -0.350 0.000 0.807 26 G HN 0.076 nan 8.290 nan 0.000 0.573 27 F N 1.766 121.562 119.950 -0.257 0.000 2.399 27 F HA 0.567 5.095 4.527 0.000 0.000 0.342 27 F C 0.978 176.602 175.800 -0.294 0.000 1.106 27 F CA 0.102 57.885 58.000 -0.362 0.000 1.196 27 F CB 1.141 39.812 39.000 -0.549 0.000 1.163 27 F HN -0.042 nan 8.300 nan 0.000 0.547 28 Q N 3.533 123.266 119.800 -0.112 0.000 2.425 28 Q HA 0.346 4.685 4.340 -0.002 0.000 0.254 28 Q C -1.327 174.643 176.000 -0.050 0.000 1.032 28 Q CA -0.479 55.310 55.803 -0.023 0.000 0.798 28 Q CB 0.996 29.743 28.738 0.015 0.000 1.210 28 Q HN 0.446 nan 8.270 nan 0.000 0.491 29 F N 1.061 121.124 119.950 0.188 0.000 2.396 29 F HA 0.307 4.834 4.527 0.000 0.000 0.343 29 F C 0.652 176.547 175.800 0.158 0.000 1.104 29 F CA -0.334 57.779 58.000 0.188 0.000 1.161 29 F CB 1.393 40.518 39.000 0.208 0.000 1.146 29 F HN 0.212 nan 8.300 nan 0.000 0.522 30 T N 2.183 116.915 114.554 0.297 0.000 2.779 30 T HA 0.679 5.028 4.350 -0.002 0.000 0.280 30 T C -0.025 174.714 174.700 0.066 0.000 0.987 30 T CA -0.841 61.356 62.100 0.162 0.000 0.966 30 T CB 1.388 70.309 68.868 0.087 0.000 0.933 30 T HN 0.738 nan 8.240 nan 0.000 0.442 31 A N 3.109 125.901 122.820 -0.047 0.000 2.386 31 A HA 0.614 4.933 4.320 -0.002 0.000 0.248 31 A C 0.797 178.261 177.584 -0.200 0.000 1.082 31 A CA -0.478 51.347 52.037 -0.353 0.000 0.789 31 A CB 0.128 18.915 19.000 -0.356 0.000 1.025 31 A HN 0.753 nan 8.150 nan 0.000 0.490 39 E N 1.158 121.338 120.200 -0.032 0.000 2.265 39 E HA 0.406 4.755 4.350 -0.002 0.000 0.272 39 E C -1.123 175.389 176.600 -0.146 0.000 1.067 39 E CA -0.176 56.182 56.400 -0.070 0.000 0.900 39 E CB 0.639 30.336 29.700 -0.006 0.000 1.017 39 E HN 0.416 nan 8.360 nan 0.000 0.431 40 V N 6.580 126.327 119.914 -0.278 0.000 2.709 40 V HA 0.363 4.482 4.120 -0.002 0.000 0.308 40 V C -1.525 174.344 176.094 -0.376 0.000 1.062 40 V CA -0.574 61.453 62.300 -0.455 0.000 0.901 40 V CB 1.836 33.146 31.823 -0.854 0.000 1.003 40 V HN 0.759 nan 8.190 nan 0.000 0.425 41 H N 6.449 125.369 119.070 -0.249 0.000 2.609 41 H HA 0.577 5.132 4.556 -0.003 0.000 0.344 41 H C -0.821 174.562 175.328 0.092 0.000 1.040 41 H CA -0.755 55.248 56.048 -0.075 0.000 1.216 41 H CB 2.051 31.717 29.762 -0.159 0.000 1.529 41 H HN 0.602 nan 8.280 nan 0.000 0.519 42 R N 1.686 122.356 120.500 0.282 0.000 2.534 42 R HA 0.670 5.009 4.340 -0.002 0.000 0.301 42 R C -0.916 175.543 176.300 0.264 0.000 0.961 42 R CA -0.902 55.354 56.100 0.260 0.000 0.871 42 R CB 2.350 32.713 30.300 0.105 0.000 1.170 42 R HN 0.529 nan 8.270 nan 0.000 0.446 43 A N 2.186 125.087 122.820 0.134 0.000 2.350 43 A HA 0.586 4.905 4.320 -0.002 0.000 0.324 43 A C -0.943 176.717 177.584 0.128 0.000 1.118 43 A CA -0.764 51.244 52.037 -0.048 0.000 0.783 43 A CB 1.974 20.667 19.000 -0.513 0.000 1.236 43 A HN 0.471 nan 8.150 nan 0.000 0.457 44 V N 2.764 122.760 119.914 0.136 0.000 2.444 44 V HA 0.703 4.822 4.120 -0.002 0.000 0.294 44 V C -1.236 174.975 176.094 0.195 0.000 1.022 44 V CA -0.304 62.096 62.300 0.166 0.000 0.850 44 V CB 1.306 33.190 31.823 0.102 0.000 0.992 44 V HN 1.094 nan 8.190 nan 0.000 0.426 45 H N 5.963 125.104 119.070 0.119 0.000 2.934 45 H HA 0.482 5.036 4.556 -0.004 0.000 0.340 45 H C 0.268 175.624 175.328 0.048 0.000 1.008 45 H CA -0.202 55.871 56.048 0.043 0.000 1.317 45 H CB 0.895 30.630 29.762 -0.044 0.000 1.670 45 H HN 0.791 nan 8.280 nan 0.000 0.516 46 N N 3.913 122.385 118.700 -0.380 0.000 2.727 46 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 46 N C 1.062 176.539 175.510 -0.054 0.000 1.048 46 N CA 1.732 54.643 53.050 -0.231 0.000 0.714 46 N CB -1.317 37.029 38.487 -0.235 0.000 0.959 46 N HN 1.197 nan 8.380 nan 0.000 0.544 47 G N -3.000 105.789 108.800 -0.019 0.000 2.179 47 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 47 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 47 G C 0.038 174.976 174.900 0.062 0.000 0.977 47 G CA 0.421 45.533 45.100 0.020 0.000 0.641 47 G HN 0.512 nan 8.290 nan 0.000 0.533 48 V N 0.924 120.901 119.914 0.105 0.000 2.427 48 V HA 0.519 4.638 4.120 -0.002 0.000 0.286 48 V C 0.399 176.611 176.094 0.197 0.000 1.034 48 V CA -0.614 61.778 62.300 0.152 0.000 0.893 48 V CB 1.833 33.772 31.823 0.193 0.000 0.982 48 V HN 0.374 nan 8.190 nan 0.000 0.452 49 E N 3.848 124.150 120.200 0.169 0.000 2.130 49 E HA 0.275 4.624 4.350 -0.002 0.000 0.284 49 E C -1.487 175.242 176.600 0.216 0.000 1.018 49 E CA -0.552 55.953 56.400 0.176 0.000 0.817 49 E CB 0.740 30.511 29.700 0.118 0.000 1.078 49 E HN 0.525 nan 8.360 nan 0.000 0.396 50 F N 3.889 123.868 119.950 0.048 0.000 2.334 50 F HA 0.313 4.839 4.527 -0.002 0.000 0.367 50 F C -0.749 175.084 175.800 0.055 0.000 1.115 50 F CA -0.384 57.584 58.000 -0.055 0.000 1.116 50 F CB 0.921 39.699 39.000 -0.370 0.000 1.230 50 F HN 0.195 nan 8.300 nan 0.000 0.484 51 S N 5.681 121.200 115.700 -0.302 0.000 2.537 51 S HA 0.723 5.192 4.470 -0.002 0.000 0.301 51 S C -1.339 173.069 174.600 -0.321 0.000 1.092 51 S CA -0.599 57.514 58.200 -0.145 0.000 1.048 51 S CB 1.692 64.922 63.200 0.050 0.000 1.053 51 S HN 0.407 nan 8.310 nan 0.000 0.501 52 L N 2.776 123.879 121.223 -0.201 0.000 2.343 52 L HA 0.494 4.833 4.340 -0.002 0.000 0.278 52 L C -1.299 175.521 176.870 -0.084 0.000 0.996 52 L CA -0.450 54.271 54.840 -0.198 0.000 0.831 52 L CB 0.555 42.411 42.059 -0.338 0.000 1.232 52 L HN 0.655 nan 8.230 nan 0.000 0.413 53 Y N 0.989 121.222 120.300 -0.111 0.000 2.360 53 Y HA 0.410 4.959 4.550 -0.001 0.000 0.337 53 Y C 0.787 176.655 175.900 -0.053 0.000 1.039 53 Y CA -0.261 57.803 58.100 -0.061 0.000 1.109 53 Y CB 2.170 40.595 38.460 -0.058 0.000 1.201 53 Y HN 0.521 nan 8.280 nan 0.000 0.458 54 S N 5.135 120.886 115.700 0.085 0.000 2.474 54 S HA 0.516 4.985 4.470 -0.002 0.000 0.276 54 S C -0.475 174.157 174.600 0.052 0.000 1.227 54 S CA -0.536 57.687 58.200 0.039 0.000 1.050 54 S CB -0.703 62.505 63.200 0.013 0.000 0.939 54 S HN 0.550 nan 8.310 nan 0.000 0.490 55 I N 1.832 122.410 120.570 0.013 0.000 3.170 55 I HA 0.616 4.785 4.170 -0.002 0.000 0.312 55 I C -0.232 175.861 176.117 -0.039 0.000 1.085 55 I CA -1.205 60.093 61.300 -0.005 0.000 0.999 55 I CB 1.298 39.291 38.000 -0.011 0.000 1.233 55 I HN 0.320 nan 8.210 nan 0.000 0.467 56 Q N 1.601 121.378 119.800 -0.038 0.000 2.312 56 Q HA 0.290 4.629 4.340 -0.002 0.000 0.236 56 Q C -0.881 175.078 176.000 -0.069 0.000 0.965 56 Q CA -0.449 55.324 55.803 -0.050 0.000 0.894 56 Q CB 1.133 29.851 28.738 -0.033 0.000 1.225 56 Q HN 0.618 nan 8.270 nan 0.000 0.478 57 N N 2.697 121.349 118.700 -0.079 0.000 2.374 57 N HA -0.038 4.701 4.740 -0.002 0.000 0.269 57 N C -1.887 173.592 175.510 -0.052 0.000 1.310 57 N CA -0.454 52.547 53.050 -0.082 0.000 0.877 57 N CB 0.256 38.703 38.487 -0.067 0.000 1.096 57 N HN 0.251 nan 8.380 nan 0.000 0.484 58 P HA -0.114 nan 4.420 nan 0.000 0.234 58 P C -0.159 177.126 177.300 -0.024 0.000 1.167 58 P CA 0.563 63.643 63.100 -0.033 0.000 0.763 58 P CB 0.285 31.966 31.700 -0.031 0.000 0.835 59 Q N -2.938 116.849 119.800 -0.023 0.000 2.253 59 Q HA -0.238 4.101 4.340 -0.002 0.000 0.186 59 Q C 0.101 176.095 176.000 -0.011 0.000 0.624 59 Q CA 1.083 56.877 55.803 -0.015 0.000 1.417 59 Q CB -1.427 27.302 28.738 -0.014 0.000 1.543 59 Q HN 0.358 nan 8.270 nan 0.000 0.809 60 R N 0.612 121.105 120.500 -0.012 0.000 2.576 60 R HA 0.344 4.683 4.340 -0.002 0.000 0.283 60 R C -1.182 175.112 176.300 -0.010 0.000 1.493 60 R CA -0.187 55.907 56.100 -0.010 0.000 1.170 60 R CB 1.564 31.859 30.300 -0.009 0.000 1.189 60 R HN -0.071 nan 8.270 nan 0.000 0.542 61 S N 2.334 118.030 115.700 -0.007 0.000 2.481 61 S HA 0.073 4.542 4.470 -0.002 0.000 0.276 61 S C -0.071 174.522 174.600 -0.010 0.000 1.247 61 S CA -0.095 58.101 58.200 -0.006 0.000 1.053 61 S CB 1.074 64.278 63.200 0.007 0.000 0.925 61 S HN 0.378 nan 8.310 nan 0.000 0.491 62 Q N 2.686 122.476 119.800 -0.016 0.000 2.266 62 Q HA 0.534 4.873 4.340 -0.002 0.000 0.261 62 Q C -0.433 175.547 176.000 -0.033 0.000 0.985 62 Q CA -0.784 55.008 55.803 -0.019 0.000 0.873 62 Q CB 0.793 29.522 28.738 -0.015 0.000 1.306 62 Q HN 0.732 nan 8.270 nan 0.000 0.447 63 I N 1.715 122.267 120.570 -0.031 0.000 2.517 63 I HA 0.361 4.530 4.170 -0.002 0.000 0.285 63 I C -1.980 174.113 176.117 -0.040 0.000 1.106 63 I CA -1.899 59.375 61.300 -0.044 0.000 1.402 63 I CB 0.016 38.000 38.000 -0.027 0.000 1.399 63 I HN 0.447 nan 8.210 nan 0.000 0.535 64 P HA 0.201 nan 4.420 nan 0.000 0.272 64 P C 0.187 177.513 177.300 0.044 0.000 1.223 64 P CA -0.417 62.664 63.100 -0.030 0.000 0.784 64 P CB 0.907 32.511 31.700 -0.160 0.000 0.923 65 S N -0.045 115.699 115.700 0.073 0.000 2.501 65 S HA 0.037 4.506 4.470 -0.002 0.000 0.220 65 S C 0.673 175.331 174.600 0.097 0.000 0.997 65 S CA -0.039 58.202 58.200 0.068 0.000 0.919 65 S CB -0.332 62.896 63.200 0.048 0.000 0.778 65 S HN 0.344 nan 8.310 nan 0.000 0.523 66 L N 2.687 124.011 121.223 0.168 0.000 2.326 66 L HA 0.358 4.697 4.340 -0.002 0.000 0.278 66 L C -0.456 176.520 176.870 0.177 0.000 1.092 66 L CA 0.250 55.178 54.840 0.148 0.000 0.810 66 L CB 0.752 42.872 42.059 0.101 0.000 1.153 66 L HN 0.050 nan 8.230 nan 0.000 0.439 67 Q N 5.007 124.859 119.800 0.087 0.000 2.365 67 Q HA 0.643 4.982 4.340 -0.002 0.000 0.269 67 Q C -1.453 174.555 176.000 0.013 0.000 1.061 67 Q CA -0.688 55.162 55.803 0.078 0.000 0.816 67 Q CB 2.605 31.378 28.738 0.060 0.000 1.325 67 Q HN 0.615 nan 8.270 nan 0.000 0.446 68 L N 0.383 121.612 121.223 0.011 0.000 2.341 68 L HA 0.848 5.187 4.340 -0.002 0.000 0.267 68 L C -0.002 176.739 176.870 -0.216 0.000 1.009 68 L CA -0.982 53.772 54.840 -0.143 0.000 0.819 68 L CB 2.115 44.096 42.059 -0.130 0.000 1.323 68 L HN 0.716 nan 8.230 nan 0.000 0.425 69 G N 1.117 109.652 108.800 -0.443 0.000 2.590 69 G HA2 0.721 4.680 3.960 -0.002 0.000 0.310 69 G HA3 0.721 4.680 3.960 -0.002 0.000 0.310 69 G C -1.572 172.999 174.900 -0.549 0.000 1.347 69 G CA -0.192 44.714 45.100 -0.324 0.000 0.963 69 G HN 0.223 nan 8.290 nan 0.000 0.494 70 F N -0.044 119.940 119.950 0.057 0.000 2.551 70 F HA 0.487 5.014 4.527 -0.001 0.000 0.316 70 F C 0.355 176.158 175.800 0.005 0.000 1.089 70 F CA -0.787 57.231 58.000 0.029 0.000 0.915 70 F CB 2.649 41.668 39.000 0.031 0.000 1.186 70 F HN 0.231 nan 8.300 nan 0.000 0.456 71 Q N 3.745 123.653 119.800 0.181 0.000 2.290 71 Q HA 0.717 5.056 4.340 -0.002 0.000 0.259 71 Q C -0.823 175.212 176.000 0.058 0.000 0.941 71 Q CA -0.573 55.286 55.803 0.093 0.000 0.912 71 Q CB 2.224 30.996 28.738 0.058 0.000 1.244 71 Q HN 0.666 nan 8.270 nan 0.000 0.441 72 I N -1.471 119.114 120.570 0.025 0.000 3.174 72 I HA 0.655 4.824 4.170 -0.002 0.000 0.313 72 I C -0.204 175.899 176.117 -0.024 0.000 1.155 72 I CA -1.108 60.178 61.300 -0.023 0.000 0.977 72 I CB 2.243 40.212 38.000 -0.052 0.000 1.248 72 I HN 0.391 nan 8.210 nan 0.000 0.453 73 T N -1.853 112.676 114.554 -0.041 0.000 2.929 73 T HA 0.431 4.780 4.350 -0.002 0.000 0.284 73 T C -0.483 174.192 174.700 -0.042 0.000 1.014 73 T CA -0.358 61.721 62.100 -0.034 0.000 1.051 73 T CB 1.058 69.906 68.868 -0.033 0.000 1.028 73 T HN 0.766 nan 8.240 nan 0.000 0.485 74 D N 0.171 120.552 120.400 -0.033 0.000 2.828 74 D HA -0.132 4.507 4.640 -0.002 0.000 0.241 74 D C 0.618 176.894 176.300 -0.039 0.000 1.142 74 D CA 0.392 54.371 54.000 -0.035 0.000 0.755 74 D CB -1.316 39.461 40.800 -0.040 0.000 1.014 74 D HN 0.584 nan 8.370 nan 0.000 0.420 75 L N 0.526 121.732 121.223 -0.029 0.000 1.989 75 L HA -0.212 4.127 4.340 -0.002 0.000 0.211 75 L C 2.200 179.051 176.870 -0.031 0.000 1.071 75 L CA 2.033 56.856 54.840 -0.027 0.000 0.749 75 L CB -0.042 42.011 42.059 -0.011 0.000 0.890 75 L HN 0.239 nan 8.230 nan 0.000 0.431 76 E N -0.886 119.299 120.200 -0.025 0.000 2.072 76 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 76 E C 2.068 178.649 176.600 -0.032 0.000 0.985 76 E CA 1.020 57.406 56.400 -0.024 0.000 0.801 76 E CB 0.017 29.707 29.700 -0.017 0.000 0.750 76 E HN 0.323 nan 8.360 nan 0.000 0.452 77 K N 0.106 120.484 120.400 -0.037 0.000 2.097 77 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 77 K C 2.204 178.767 176.600 -0.060 0.000 1.050 77 K CA 1.113 57.374 56.287 -0.043 0.000 0.938 77 K CB -0.544 31.932 32.500 -0.039 0.000 0.718 77 K HN 0.118 nan 8.250 nan 0.000 0.442 78 T N 1.615 116.125 114.554 -0.074 0.000 2.737 78 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 78 T C 2.150 176.776 174.700 -0.123 0.000 1.038 78 T CA 1.189 63.223 62.100 -0.110 0.000 1.144 78 T CB -0.259 68.535 68.868 -0.122 0.000 0.866 78 T HN -0.106 nan 8.240 nan 0.000 0.434 79 V N 1.632 121.493 119.914 -0.089 0.000 2.332 79 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 79 V C 2.648 178.705 176.094 -0.062 0.000 1.055 79 V CA 1.692 63.949 62.300 -0.073 0.000 1.038 79 V CB -0.721 31.080 31.823 -0.036 0.000 0.651 79 V HN 0.514 nan 8.190 nan 0.000 0.450 80 Q N -0.405 119.364 119.800 -0.051 0.000 2.096 80 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 80 Q C 2.275 178.246 176.000 -0.048 0.000 0.982 80 Q CA 2.056 57.835 55.803 -0.040 0.000 0.850 80 Q CB -0.160 28.558 28.738 -0.034 0.000 0.901 80 Q HN 0.717 nan 8.270 nan 0.000 0.422 81 E N 0.168 120.326 120.200 -0.070 0.000 2.152 81 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 81 E C 1.949 178.490 176.600 -0.099 0.000 0.983 81 E CA 0.529 56.882 56.400 -0.078 0.000 0.818 81 E CB 0.069 29.715 29.700 -0.090 0.000 0.758 81 E HN 0.301 nan 8.360 nan 0.000 0.467 82 L N 0.541 121.676 121.223 -0.147 0.000 2.141 82 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 82 L C 2.086 178.936 176.870 -0.034 0.000 1.094 82 L CA 0.582 55.304 54.840 -0.197 0.000 0.763 82 L CB -0.056 41.785 42.059 -0.363 0.000 0.908 82 L HN 0.044 nan 8.230 nan 0.000 0.437 83 V N -0.802 119.103 119.914 -0.015 0.000 3.510 83 V HA -0.136 3.983 4.120 -0.002 0.000 0.270 83 V C 1.896 177.997 176.094 0.011 0.000 1.201 83 V CA 1.052 63.363 62.300 0.018 0.000 1.166 83 V CB -0.695 31.135 31.823 0.012 0.000 0.825 83 V HN 0.374 nan 8.190 nan 0.000 0.484 84 K N 0.055 120.453 120.400 -0.002 0.000 2.444 84 K HA 0.195 4.514 4.320 -0.002 0.000 0.193 84 K C 0.309 176.915 176.600 0.011 0.000 1.024 84 K CA 0.124 56.410 56.287 -0.001 0.000 1.077 84 K CB 0.303 32.796 32.500 -0.012 0.000 0.833 84 K HN 0.309 nan 8.250 nan 0.000 0.517 85 I N 2.830 123.419 120.570 0.031 0.000 2.342 85 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 85 I C -2.344 173.798 176.117 0.041 0.000 1.010 85 I CA -3.140 58.192 61.300 0.055 0.000 1.308 85 I CB 0.630 38.707 38.000 0.128 0.000 1.400 85 I HN -0.259 nan 8.210 nan 0.000 0.488 86 P HA 0.127 nan 4.420 nan 0.000 0.261 86 P C 0.903 178.173 177.300 -0.050 0.000 1.183 86 P CA 0.755 63.848 63.100 -0.012 0.000 0.761 86 P CB 0.507 32.200 31.700 -0.011 0.000 0.785 87 G N 2.177 110.939 108.800 -0.064 0.000 2.234 87 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.235 87 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.235 87 G C 0.374 175.222 174.900 -0.086 0.000 0.997 87 G CA -0.024 45.005 45.100 -0.119 0.000 0.623 87 G HN 0.859 nan 8.290 nan 0.000 0.514 88 A N 0.858 123.667 122.820 -0.018 0.000 2.331 88 A HA 0.849 5.168 4.320 -0.002 0.000 0.283 88 A C 0.254 177.870 177.584 0.053 0.000 1.142 88 A CA 0.706 52.773 52.037 0.049 0.000 0.812 88 A CB 0.169 19.307 19.000 0.229 0.000 1.074 88 A HN 1.609 nan 8.150 nan 0.000 0.497 89 M N 1.950 121.582 119.600 0.054 0.000 2.484 89 M HA 0.525 5.004 4.480 -0.002 0.000 0.289 89 M C -0.936 175.399 176.300 0.059 0.000 1.206 89 M CA -0.546 54.780 55.300 0.044 0.000 0.892 89 M CB 1.477 34.087 32.600 0.017 0.000 1.712 89 M HN 0.500 nan 8.290 nan 0.000 0.462 90 C N 5.016 124.345 119.300 0.048 0.000 2.482 90 C HA 0.472 4.931 4.460 -0.002 0.000 0.378 90 C C 1.653 176.665 174.990 0.037 0.000 1.284 90 C CA -0.499 58.547 59.018 0.047 0.000 1.826 90 C CB -1.020 26.739 27.740 0.032 0.000 2.473 90 C HN 0.987 nan 8.230 nan 0.000 0.562 91 I N 3.424 124.019 120.570 0.042 0.000 2.927 91 I HA 0.299 4.468 4.170 -0.002 0.000 0.268 91 I C 0.161 176.296 176.117 0.029 0.000 1.153 91 I CA 0.485 61.805 61.300 0.033 0.000 1.459 91 I CB -0.170 37.850 38.000 0.033 0.000 1.149 91 I HN 0.491 nan 8.210 nan 0.000 0.443 92 L N 2.953 124.197 121.223 0.034 0.000 2.319 92 L HA 0.529 4.868 4.340 -0.002 0.000 0.281 92 L C -0.776 176.110 176.870 0.026 0.000 1.005 92 L CA -0.373 54.483 54.840 0.028 0.000 0.828 92 L CB 1.063 43.139 42.059 0.029 0.000 1.227 92 L HN 0.059 nan 8.230 nan 0.000 0.415 93 D N 6.126 126.538 120.400 0.019 0.000 2.400 93 D HA 0.108 4.747 4.640 -0.002 0.000 0.238 93 D C -2.297 174.011 176.300 0.014 0.000 1.157 93 D CA -0.716 53.293 54.000 0.015 0.000 0.889 93 D CB 0.518 41.324 40.800 0.010 0.000 1.199 93 D HN 0.376 nan 8.370 nan 0.000 0.436 94 P HA -0.036 nan 4.420 nan 0.000 0.256 94 P C -0.740 176.565 177.300 0.008 0.000 1.173 94 P CA 0.707 63.812 63.100 0.008 0.000 0.768 94 P CB 0.273 31.974 31.700 0.002 0.000 0.758 95 T N 2.463 117.023 114.554 0.009 0.000 2.912 95 T HA 0.227 4.576 4.350 -0.002 0.000 0.299 95 T C -0.691 174.014 174.700 0.008 0.000 1.052 95 T CA -0.736 61.368 62.100 0.008 0.000 0.996 95 T CB 1.237 70.111 68.868 0.010 0.000 1.070 95 T HN 0.194 nan 8.240 nan 0.000 0.465 96 D N 2.954 123.357 120.400 0.006 0.000 2.371 96 D HA 0.378 5.017 4.640 -0.002 0.000 0.256 96 D C -0.183 176.121 176.300 0.006 0.000 1.193 96 D CA 0.435 54.438 54.000 0.005 0.000 0.881 96 D CB 0.672 41.474 40.800 0.004 0.000 1.143 96 D HN 0.382 nan 8.370 nan 0.000 0.473 97 M N 1.921 121.526 119.600 0.007 0.000 2.618 97 M HA 0.343 4.822 4.480 -0.002 0.000 0.281 97 M C -2.383 173.921 176.300 0.007 0.000 1.267 97 M CA -1.705 53.599 55.300 0.007 0.000 0.845 97 M CB 2.464 35.069 32.600 0.010 0.000 1.732 97 M HN 0.045 nan 8.290 nan 0.000 0.461 101 K N 1.249 121.654 120.400 0.008 0.000 2.401 101 K HA 0.405 4.724 4.320 -0.002 0.000 0.278 101 K C -0.169 176.439 176.600 0.013 0.000 1.018 101 K CA 0.078 56.370 56.287 0.008 0.000 0.981 101 K CB 0.731 33.234 32.500 0.005 0.000 0.933 101 K HN 0.381 nan 8.250 nan 0.000 0.477 102 K N 1.825 122.234 120.400 0.015 0.000 2.464 102 K HA 0.590 4.909 4.320 -0.002 0.000 0.253 102 K C -1.976 174.639 176.600 0.024 0.000 0.933 102 K CA -0.761 55.539 56.287 0.022 0.000 0.801 102 K CB 1.955 34.469 32.500 0.022 0.000 1.271 102 K HN 0.652 nan 8.250 nan 0.000 0.430 103 A N 3.984 126.824 122.820 0.033 0.000 2.515 103 A HA 0.691 5.010 4.320 -0.002 0.000 0.298 103 A C -1.309 176.309 177.584 0.056 0.000 1.059 103 A CA -0.805 51.254 52.037 0.037 0.000 0.698 103 A CB 0.877 19.894 19.000 0.028 0.000 1.289 103 A HN 0.643 nan 8.150 nan 0.000 0.404 104 I N 1.666 122.271 120.570 0.058 0.000 2.406 104 I HA 0.595 4.764 4.170 -0.002 0.000 0.290 104 I C -0.604 175.567 176.117 0.090 0.000 0.999 104 I CA -0.985 60.362 61.300 0.079 0.000 1.124 104 I CB 1.727 39.766 38.000 0.066 0.000 1.289 104 I HN 0.411 nan 8.210 nan 0.000 0.441 105 V N 7.313 127.308 119.914 0.135 0.000 2.823 105 V HA 0.533 4.652 4.120 -0.002 0.000 0.312 105 V C -1.245 174.967 176.094 0.198 0.000 1.072 105 V CA -0.725 61.674 62.300 0.165 0.000 0.937 105 V CB 2.588 34.521 31.823 0.183 0.000 1.013 105 V HN 0.526 nan 8.190 nan 0.000 0.430 106 L N 5.138 126.443 121.223 0.137 0.000 2.289 106 L HA 0.542 4.881 4.340 -0.002 0.000 0.285 106 L C -0.243 176.565 176.870 -0.104 0.000 1.049 106 L CA -0.006 54.858 54.840 0.041 0.000 0.804 106 L CB 1.411 43.475 42.059 0.008 0.000 1.195 106 L HN 0.908 nan 8.230 nan 0.000 0.428 107 D N 4.378 124.564 120.400 -0.357 0.000 2.354 107 D HA 0.243 4.882 4.640 -0.002 0.000 0.247 107 D C -2.127 173.916 176.300 -0.429 0.000 1.138 107 D CA -2.064 51.377 54.000 -0.932 0.000 0.958 107 D CB 0.397 40.498 40.800 -1.165 0.000 1.144 107 D HN 0.246 nan 8.370 nan 0.000 0.458 108 P HA -0.115 nan 4.420 nan 0.000 0.220 108 P C 0.269 177.401 177.300 -0.280 0.000 1.144 108 P CA 1.125 64.041 63.100 -0.306 0.000 0.800 108 P CB 0.165 31.712 31.700 -0.256 0.000 0.772 109 D N -2.308 118.022 120.400 -0.117 0.000 2.349 109 D HA 0.132 4.771 4.640 -0.002 0.000 0.215 109 D C 1.542 177.702 176.300 -0.233 0.000 1.016 109 D CA 1.001 54.960 54.000 -0.067 0.000 0.870 109 D CB -0.389 40.404 40.800 -0.013 0.000 0.917 109 D HN 0.115 nan 8.370 nan 0.000 0.524 110 G N 0.489 109.158 108.800 -0.220 0.000 2.131 110 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.223 110 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.223 110 G C -0.152 174.641 174.900 -0.178 0.000 0.990 110 G CA -0.350 44.640 45.100 -0.183 0.000 0.671 110 G HN 0.443 nan 8.290 nan 0.000 0.521 111 H N 0.781 119.844 119.070 -0.011 0.000 2.683 111 H HA 0.519 5.074 4.556 -0.001 0.000 0.339 111 H C 0.578 175.928 175.328 0.037 0.000 1.081 111 H CA 0.519 56.587 56.048 0.034 0.000 1.432 111 H CB 1.092 30.908 29.762 0.090 0.000 1.462 111 H HN 0.129 nan 8.280 nan 0.000 0.557 112 S N 4.002 119.806 115.700 0.175 0.000 2.430 112 S HA 0.133 4.602 4.470 -0.002 0.000 0.282 112 S C -0.027 174.678 174.600 0.175 0.000 1.186 112 S CA -0.514 57.768 58.200 0.137 0.000 1.060 112 S CB -0.154 63.103 63.200 0.094 0.000 0.966 112 S HN 0.349 nan 8.310 nan 0.000 0.501 113 I N 3.561 124.260 120.570 0.216 0.000 2.312 113 I HA 0.319 4.488 4.170 -0.002 0.000 0.290 113 I C 0.601 176.849 176.117 0.219 0.000 1.008 113 I CA -0.435 61.036 61.300 0.285 0.000 1.226 113 I CB 0.950 39.234 38.000 0.473 0.000 1.371 113 I HN 0.590 nan 8.210 nan 0.000 0.468 114 E N 6.842 127.135 120.200 0.156 0.000 2.227 114 E HA 0.546 4.895 4.350 -0.002 0.000 0.282 114 E C -1.349 175.336 176.600 0.141 0.000 1.015 114 E CA -0.547 55.921 56.400 0.112 0.000 0.823 114 E CB 1.249 30.983 29.700 0.056 0.000 1.081 114 E HN 0.468 nan 8.360 nan 0.000 0.396 115 L N 3.985 125.280 121.223 0.120 0.000 2.365 115 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 115 L C -0.657 176.256 176.870 0.071 0.000 1.000 115 L CA -0.916 53.995 54.840 0.119 0.000 0.819 115 L CB 1.921 44.035 42.059 0.093 0.000 1.284 115 L HN 0.571 nan 8.230 nan 0.000 0.418 116 C N 2.399 121.739 119.300 0.066 0.000 2.712 116 C HA 0.624 5.083 4.460 -0.002 0.000 0.308 116 C C -0.249 174.759 174.990 0.030 0.000 1.201 116 C CA -0.238 58.804 59.018 0.040 0.000 1.554 116 C CB 1.875 29.636 27.740 0.035 0.000 2.117 116 C HN 0.988 nan 8.230 nan 0.000 0.480 117 E N 0.000 120.210 120.200 0.017 0.000 2.725 117 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 117 E CA 0.000 56.405 56.400 0.009 0.000 0.976 117 E CB 0.000 29.701 29.700 0.001 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440