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 1x1w_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAA GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 2 K N 1.057 121.448 120.400 -0.014 0.000 2.565 2 K HA 0.552 4.872 4.320 0.000 0.000 0.249 2 K C -1.783 174.801 176.600 -0.027 0.000 0.958 2 K CA -0.470 55.810 56.287 -0.012 0.000 0.806 2 K CB 1.944 34.438 32.500 -0.010 0.000 1.194 2 K HN 0.115 nan 8.250 nan 0.000 0.434 3 A N 3.550 126.349 122.820 -0.034 0.000 2.276 3 A HA 0.601 4.921 4.320 0.000 0.000 0.316 3 A C -0.937 176.592 177.584 -0.092 0.000 1.229 3 A CA -0.597 51.402 52.037 -0.063 0.000 0.851 3 A CB 1.176 20.140 19.000 -0.060 0.000 1.165 3 A HN 0.411 nan 8.150 nan 0.000 0.513 4 V N 4.017 123.870 119.914 -0.101 0.000 2.555 4 V HA 0.473 4.593 4.120 0.000 0.000 0.302 4 V C -0.709 175.281 176.094 -0.172 0.000 1.038 4 V CA -0.520 61.715 62.300 -0.108 0.000 0.887 4 V CB 1.714 33.499 31.823 -0.063 0.000 0.991 4 V HN 0.719 nan 8.190 nan 0.000 0.434 5 I N 3.524 123.962 120.570 -0.219 0.000 2.439 5 I HA 0.379 4.549 4.170 0.000 0.000 0.285 5 I C -0.369 175.660 176.117 -0.148 0.000 1.021 5 I CA -0.652 60.451 61.300 -0.329 0.000 1.091 5 I CB 1.536 39.024 38.000 -0.853 0.000 1.242 5 I HN 0.615 nan 8.210 nan 0.000 0.439 6 N N 4.583 123.234 118.700 -0.083 0.000 2.719 6 N HA 0.253 4.993 4.740 0.000 0.000 0.243 6 N C 1.618 177.146 175.510 0.029 0.000 1.104 6 N CA -0.113 52.937 53.050 0.001 0.000 0.981 6 N CB 1.224 39.709 38.487 -0.005 0.000 1.290 6 N HN 0.826 nan 8.380 nan 0.000 0.513 7 G N 1.872 110.747 108.800 0.125 0.000 2.596 7 G HA2 -0.386 3.575 3.960 0.000 0.000 0.223 7 G HA3 -0.386 3.575 3.960 0.000 0.000 0.223 7 G C 1.435 176.390 174.900 0.091 0.000 1.120 7 G CA 0.963 46.178 45.100 0.190 0.000 0.752 7 G HN 0.620 nan 8.290 nan 0.000 0.596 8 E N 0.563 120.802 120.200 0.065 0.000 2.478 8 E HA -0.089 4.261 4.350 0.000 0.000 0.198 8 E C 1.686 178.298 176.600 0.021 0.000 1.046 8 E CA 0.732 57.153 56.400 0.035 0.000 0.870 8 E CB -0.275 29.443 29.700 0.031 0.000 0.818 8 E HN 0.475 nan 8.360 nan 0.000 0.527 9 Q N 0.459 120.269 119.800 0.016 0.000 2.360 9 Q HA 0.283 4.623 4.340 0.000 0.000 0.202 9 Q C 0.694 176.693 176.000 -0.001 0.000 0.915 9 Q CA 0.061 55.866 55.803 0.003 0.000 0.943 9 Q CB 0.649 29.382 28.738 -0.007 0.000 1.064 9 Q HN 0.384 nan 8.270 nan 0.000 0.511 10 I N 1.393 121.966 120.570 0.006 0.000 2.342 10 I HA 0.174 4.344 4.170 0.000 0.000 0.291 10 I C 1.112 177.233 176.117 0.008 0.000 1.010 10 I CA -0.057 61.245 61.300 0.004 0.000 1.308 10 I CB 0.987 38.996 38.000 0.014 0.000 1.400 10 I HN -0.073 nan 8.210 nan 0.000 0.488 11 R N 3.125 123.629 120.500 0.007 0.000 2.469 11 R HA 0.194 4.534 4.340 0.000 0.000 0.250 11 R C -0.115 176.192 176.300 0.012 0.000 0.909 11 R CA 0.017 56.122 56.100 0.007 0.000 1.050 11 R CB 0.671 30.975 30.300 0.007 0.000 1.256 11 R HN 0.746 nan 8.270 nan 0.000 0.550 12 S N -0.878 114.832 115.700 0.017 0.000 2.570 12 S HA 0.224 4.694 4.470 0.000 0.000 0.270 12 S C 0.343 174.965 174.600 0.037 0.000 1.149 12 S CA -0.881 57.336 58.200 0.027 0.000 0.837 12 S CB 1.477 64.695 63.200 0.030 0.000 1.124 12 S HN -0.006 nan 8.310 nan 0.000 0.465 13 I N 1.656 122.259 120.570 0.054 0.000 2.394 13 I HA -0.015 4.155 4.170 0.000 0.000 0.251 13 I C 2.248 178.437 176.117 0.121 0.000 1.136 13 I CA 2.037 63.383 61.300 0.076 0.000 1.425 13 I CB -0.565 37.502 38.000 0.113 0.000 1.079 13 I HN 0.836 nan 8.210 nan 0.000 0.425 14 S N -0.099 115.670 115.700 0.115 0.000 2.368 14 S HA -0.216 4.254 4.470 0.000 0.000 0.224 14 S C 2.023 176.684 174.600 0.102 0.000 1.029 14 S CA 1.562 59.839 58.200 0.128 0.000 0.988 14 S CB -0.606 62.638 63.200 0.073 0.000 0.838 14 S HN 0.607 nan 8.310 nan 0.000 0.462 15 D N 0.658 121.092 120.400 0.056 0.000 2.149 15 D HA -0.108 4.532 4.640 0.000 0.000 0.198 15 D C 1.927 178.235 176.300 0.012 0.000 0.990 15 D CA 0.906 54.924 54.000 0.030 0.000 0.839 15 D CB -0.287 40.522 40.800 0.014 0.000 0.948 15 D HN 0.382 nan 8.370 nan 0.000 0.460 16 L N 0.633 121.850 121.223 -0.009 0.000 2.027 16 L HA -0.124 4.216 4.340 0.000 0.000 0.206 16 L C 2.304 179.127 176.870 -0.077 0.000 1.074 16 L CA 1.722 56.510 54.840 -0.087 0.000 0.745 16 L CB -0.792 41.195 42.059 -0.119 0.000 0.898 16 L HN 0.124 nan 8.230 nan 0.000 0.433 17 H N -0.613 118.515 119.070 0.098 0.000 2.387 17 H HA -0.090 4.466 4.556 0.000 0.000 0.299 17 H C 2.173 177.611 175.328 0.182 0.000 1.090 17 H CA 1.498 57.664 56.048 0.197 0.000 1.332 17 H CB 0.105 29.981 29.762 0.189 0.000 1.386 17 H HN 0.458 nan 8.280 nan 0.000 0.516 18 Q N -0.067 119.856 119.800 0.205 0.000 2.084 18 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 18 Q C 2.254 178.282 176.000 0.046 0.000 0.978 18 Q CA 1.355 57.229 55.803 0.119 0.000 0.844 18 Q CB -0.683 28.097 28.738 0.070 0.000 0.898 18 Q HN 0.431 nan 8.270 nan 0.000 0.426 19 T N 1.974 116.531 114.554 0.005 0.000 2.746 19 T HA -0.055 4.296 4.350 0.000 0.000 0.267 19 T C 2.087 176.745 174.700 -0.068 0.000 1.039 19 T CA 0.756 62.824 62.100 -0.053 0.000 1.142 19 T CB -0.198 68.606 68.868 -0.106 0.000 0.866 19 T HN 0.156 nan 8.240 nan 0.000 0.444 20 L N 0.659 121.851 121.223 -0.052 0.000 2.083 20 L HA -0.070 4.270 4.340 0.000 0.000 0.209 20 L C 2.703 179.482 176.870 -0.151 0.000 1.083 20 L CA 1.253 56.054 54.840 -0.064 0.000 0.752 20 L CB -0.443 41.629 42.059 0.021 0.000 0.899 20 L HN 0.221 nan 8.230 nan 0.000 0.433 21 K N 0.471 120.775 120.400 -0.161 0.000 2.057 21 K HA -0.202 4.118 4.320 0.000 0.000 0.207 21 K C 2.115 178.626 176.600 -0.147 0.000 1.049 21 K CA 1.409 57.543 56.287 -0.254 0.000 0.931 21 K CB 0.135 32.599 32.500 -0.060 0.000 0.714 21 K HN 0.227 nan 8.250 nan 0.000 0.440 22 K N 0.129 120.480 120.400 -0.081 0.000 2.021 22 K HA -0.068 4.252 4.320 0.000 0.000 0.205 22 K C 2.006 178.569 176.600 -0.061 0.000 1.047 22 K CA 0.986 57.238 56.287 -0.058 0.000 0.943 22 K CB 0.003 32.478 32.500 -0.040 0.000 0.725 22 K HN 0.100 nan 8.250 nan 0.000 0.439 23 E N 0.929 121.088 120.200 -0.068 0.000 2.209 23 E HA -0.142 4.208 4.350 0.000 0.000 0.196 23 E C 1.729 178.296 176.600 -0.054 0.000 0.993 23 E CA 1.022 57.384 56.400 -0.063 0.000 0.819 23 E CB 0.058 29.710 29.700 -0.080 0.000 0.745 23 E HN 0.319 nan 8.360 nan 0.000 0.477 24 L N -0.390 120.793 121.223 -0.066 0.000 2.640 24 L HA 0.300 4.640 4.340 0.000 0.000 0.230 24 L C 0.619 177.469 176.870 -0.034 0.000 1.123 24 L CA 0.006 54.814 54.840 -0.053 0.000 0.900 24 L CB 0.047 42.070 42.059 -0.061 0.000 1.146 24 L HN -0.090 nan 8.230 nan 0.000 0.484 25 A N 1.117 123.915 122.820 -0.036 0.000 2.466 25 A HA -0.202 4.118 4.320 0.000 0.000 0.295 25 A C 0.265 177.915 177.584 0.110 0.000 1.465 25 A CA 0.546 52.594 52.037 0.019 0.000 0.744 25 A CB -2.208 16.812 19.000 0.033 0.000 1.098 25 A HN 0.356 nan 8.150 nan 0.000 0.402 26 L N 0.773 121.931 121.223 -0.109 0.000 2.468 26 L HA 0.446 4.786 4.340 0.000 0.000 0.254 26 L C -1.169 175.383 176.870 -0.530 0.000 1.171 26 L CA -2.125 52.476 54.840 -0.399 0.000 0.809 26 L CB 0.255 41.890 42.059 -0.707 0.000 1.155 26 L HN 0.372 nan 8.230 nan 0.000 0.473 27 P HA 0.024 nan 4.420 nan 0.000 0.268 27 P C 0.165 177.055 177.300 -0.683 0.000 1.208 27 P CA 0.108 62.460 63.100 -1.247 0.000 0.777 27 P CB 0.540 30.753 31.700 -2.479 0.000 0.875 28 E N 1.984 121.934 120.200 -0.416 0.000 2.204 28 E HA -0.212 4.138 4.350 0.000 0.000 0.195 28 E C 1.511 178.050 176.600 -0.102 0.000 0.990 28 E CA 1.620 57.921 56.400 -0.165 0.000 0.821 28 E CB -1.530 28.141 29.700 -0.048 0.000 0.750 28 E HN 0.770 nan 8.360 nan 0.000 0.477 29 Y N -2.078 118.173 120.300 -0.082 0.000 2.529 29 Y HA 0.305 4.855 4.550 0.000 0.000 0.290 29 Y C 0.841 176.695 175.900 -0.076 0.000 1.177 29 Y CA -1.361 56.693 58.100 -0.076 0.000 1.305 29 Y CB -1.265 37.145 38.460 -0.083 0.000 1.047 29 Y HN 0.196 nan 8.280 nan 0.000 0.522 30 Y N 3.146 123.282 120.300 -0.273 0.000 2.910 30 Y HA 0.052 4.602 4.550 0.000 0.000 0.358 30 Y C 1.627 177.487 175.900 -0.067 0.000 1.293 30 Y CA 0.276 58.253 58.100 -0.205 0.000 1.630 30 Y CB 0.623 38.924 38.460 -0.266 0.000 1.178 30 Y HN 0.351 nan 8.280 nan 0.000 0.550 31 G N 3.632 112.161 108.800 -0.451 0.000 2.509 31 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 31 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 31 G C 0.322 174.783 174.900 -0.731 0.000 1.124 31 G CA 0.519 45.342 45.100 -0.462 0.000 0.776 31 G HN 0.921 nan 8.290 nan 0.000 0.547 32 E N -0.613 118.691 120.200 -1.493 0.000 2.340 32 E HA -0.215 4.135 4.350 0.000 0.000 0.240 32 E C -0.299 175.579 176.600 -1.204 0.000 1.154 32 E CA 0.581 56.217 56.400 -1.273 0.000 0.717 32 E CB -1.742 27.626 29.700 -0.553 0.000 1.250 32 E HN 0.859 nan 8.360 nan 0.000 0.386 33 N N -1.969 116.162 118.700 -0.948 0.000 2.825 33 N HA 0.376 5.116 4.740 0.000 0.000 0.253 33 N C 0.409 175.846 175.510 -0.121 0.000 1.426 33 N CA -0.956 51.818 53.050 -0.460 0.000 0.851 33 N CB 0.450 38.788 38.487 -0.248 0.000 1.470 33 N HN -0.075 nan 8.380 nan 0.000 0.517 34 L N -0.553 120.710 121.223 0.066 0.000 2.079 34 L HA -0.143 4.197 4.340 0.000 0.000 0.210 34 L C 0.924 177.885 176.870 0.151 0.000 1.081 34 L CA 1.464 56.400 54.840 0.160 0.000 0.752 34 L CB -0.464 41.676 42.059 0.134 0.000 0.896 34 L HN 0.645 nan 8.230 nan 0.000 0.433 35 D N 0.180 120.631 120.400 0.085 0.000 2.117 35 D HA -0.113 4.528 4.640 0.000 0.000 0.198 35 D C 2.257 178.652 176.300 0.159 0.000 0.982 35 D CA 1.454 55.525 54.000 0.118 0.000 0.828 35 D CB 0.080 40.911 40.800 0.051 0.000 0.967 35 D HN 0.318 nan 8.370 nan 0.000 0.464 36 A N 1.122 123.980 122.820 0.063 0.000 1.902 36 A HA -0.142 4.178 4.320 0.000 0.000 0.217 36 A C 2.173 179.902 177.584 0.240 0.000 1.181 36 A CA 0.937 53.016 52.037 0.070 0.000 0.623 36 A CB -0.698 18.178 19.000 -0.206 0.000 0.818 36 A HN 0.218 nan 8.150 nan 0.000 0.443 37 L N -0.734 120.662 121.223 0.288 0.000 2.046 37 L HA -0.144 4.196 4.340 0.000 0.000 0.208 37 L C 2.293 179.251 176.870 0.147 0.000 1.077 37 L CA 2.170 57.183 54.840 0.288 0.000 0.747 37 L CB -0.762 41.474 42.059 0.294 0.000 0.896 37 L HN 0.708 nan 8.230 nan 0.000 0.432 38 W N 0.460 121.782 121.300 0.037 0.000 2.363 38 W HA -0.266 4.394 4.660 0.000 0.000 0.296 38 W C 2.002 178.551 176.519 0.049 0.000 1.212 38 W CA 1.815 59.171 57.345 0.018 0.000 1.260 38 W CB -0.245 29.230 29.460 0.026 0.000 1.131 38 W HN 0.436 nan 8.180 nan 0.000 0.530 39 D N 0.484 120.939 120.400 0.093 0.000 2.117 39 D HA -0.144 4.496 4.640 0.000 0.000 0.198 39 D C 2.385 178.674 176.300 -0.019 0.000 0.982 39 D CA 2.451 56.465 54.000 0.024 0.000 0.828 39 D CB -0.445 40.440 40.800 0.142 0.000 0.967 39 D HN 0.042 nan 8.370 nan 0.000 0.464 40 A N 0.140 122.973 122.820 0.022 0.000 1.902 40 A HA -0.069 4.251 4.320 0.000 0.000 0.217 40 A C 2.400 179.984 177.584 0.000 0.000 1.181 40 A CA 1.026 53.078 52.037 0.024 0.000 0.623 40 A CB -0.825 18.128 19.000 -0.079 0.000 0.818 40 A HN 0.374 nan 8.150 nan 0.000 0.443 41 L N -0.174 120.978 121.223 -0.118 0.000 2.201 41 L HA -0.097 4.243 4.340 0.000 0.000 0.212 41 L C 2.333 179.147 176.870 -0.093 0.000 1.105 41 L CA 1.647 56.424 54.840 -0.105 0.000 0.775 41 L CB -0.475 41.453 42.059 -0.217 0.000 0.913 41 L HN 0.648 nan 8.230 nan 0.000 0.440 42 T N -4.984 109.390 114.554 -0.300 0.000 3.054 42 T HA 0.259 4.609 4.350 0.000 0.000 0.255 42 T C 1.026 175.672 174.700 -0.091 0.000 1.035 42 T CA 0.397 62.325 62.100 -0.287 0.000 0.941 42 T CB 0.762 69.240 68.868 -0.650 0.000 1.026 42 T HN 0.259 nan 8.240 nan 0.000 0.533 43 G N -0.516 108.284 108.800 0.001 0.000 5.432 43 G HA2 0.365 4.325 3.960 0.000 0.000 0.221 43 G HA3 0.365 4.325 3.960 0.000 0.000 0.221 43 G C -0.077 174.953 174.900 0.216 0.000 0.809 43 G CA -0.283 44.869 45.100 0.087 0.000 0.700 43 G HN 0.327 nan 8.290 nan 0.000 0.367 44 W N 0.261 121.524 121.300 -0.061 0.000 5.420 44 W HA 0.121 4.781 4.660 0.000 0.000 0.158 44 W C 0.118 176.552 176.519 -0.141 0.000 1.406 44 W CA 0.997 58.294 57.345 -0.079 0.000 1.857 44 W CB -0.049 29.365 29.460 -0.076 0.000 0.541 44 W HN 0.290 nan 8.180 nan 0.000 1.113 45 V N 2.345 122.315 119.914 0.093 0.000 3.032 45 V HA 0.197 4.318 4.120 0.000 0.000 0.307 45 V C 0.147 175.978 176.094 -0.439 0.000 1.097 45 V CA 0.120 62.321 62.300 -0.165 0.000 1.191 45 V CB 0.724 32.401 31.823 -0.244 0.000 0.964 45 V HN 0.222 nan 8.190 nan 0.000 0.494 46 E N 1.747 121.679 120.200 -0.446 0.000 2.283 46 E HA 0.489 4.839 4.350 0.000 0.000 0.271 46 E C -1.609 174.639 176.600 -0.586 0.000 1.031 46 E CA -0.700 55.465 56.400 -0.392 0.000 0.868 46 E CB 1.247 30.812 29.700 -0.225 0.000 1.094 46 E HN 0.772 nan 8.360 nan 0.000 0.401 47 Y N 0.907 121.191 120.300 -0.025 0.000 2.605 47 Y HA 0.363 4.913 4.550 0.000 0.000 0.343 47 Y C -1.809 174.083 175.900 -0.013 0.000 1.036 47 Y CA -2.011 56.083 58.100 -0.010 0.000 1.065 47 Y CB 1.036 39.491 38.460 -0.008 0.000 1.288 47 Y HN 0.515 nan 8.280 nan 0.000 0.481 48 P HA 0.235 nan 4.420 nan 0.000 0.270 48 P C -1.407 176.019 177.300 0.210 0.000 1.223 48 P CA -0.143 63.088 63.100 0.218 0.000 0.785 48 P CB 1.319 33.084 31.700 0.109 0.000 0.923 49 L N 2.257 123.659 121.223 0.298 0.000 2.410 49 L HA 0.443 4.783 4.340 0.000 0.000 0.270 49 L C -1.208 175.753 176.870 0.151 0.000 0.983 49 L CA -0.775 54.188 54.840 0.206 0.000 0.822 49 L CB 2.165 44.392 42.059 0.281 0.000 1.285 49 L HN 0.104 nan 8.230 nan 0.000 0.409 50 V N 5.759 125.721 119.914 0.081 0.000 2.417 50 V HA 0.518 4.638 4.120 0.000 0.000 0.291 50 V C -0.710 175.395 176.094 0.019 0.000 1.024 50 V CA -0.514 61.815 62.300 0.049 0.000 0.861 50 V CB 1.570 33.411 31.823 0.029 0.000 0.985 50 V HN 0.678 nan 8.190 nan 0.000 0.436 51 L N 4.965 126.186 121.223 -0.004 0.000 2.319 51 L HA 0.588 4.928 4.340 0.000 0.000 0.281 51 L C -0.270 176.578 176.870 -0.037 0.000 1.005 51 L CA 0.034 54.829 54.840 -0.075 0.000 0.828 51 L CB 1.500 43.428 42.059 -0.217 0.000 1.227 51 L HN 0.782 nan 8.230 nan 0.000 0.415 52 E N 5.307 125.492 120.200 -0.027 0.000 2.092 52 E HA 0.142 4.493 4.350 0.000 0.000 0.271 52 E C -1.755 174.893 176.600 0.079 0.000 0.919 52 E CA -0.644 55.774 56.400 0.030 0.000 0.760 52 E CB 0.694 30.404 29.700 0.017 0.000 1.106 52 E HN 0.649 nan 8.360 nan 0.000 0.408 53 W N 6.534 127.807 121.300 -0.046 0.000 2.278 53 W HA 0.345 5.005 4.660 0.000 0.000 0.317 53 W C -0.693 175.851 176.519 0.042 0.000 1.030 53 W CA -1.007 56.340 57.345 0.003 0.000 1.334 53 W CB 0.659 30.140 29.460 0.035 0.000 1.215 53 W HN 0.577 nan 8.180 nan 0.000 0.405 54 R N 4.437 125.170 120.500 0.388 0.000 2.457 54 R HA 0.179 4.519 4.340 0.000 0.000 0.284 54 R C 0.521 177.007 176.300 0.310 0.000 1.024 54 R CA -0.473 55.782 56.100 0.259 0.000 1.025 54 R CB 0.826 31.207 30.300 0.135 0.000 1.063 54 R HN 0.319 nan 8.270 nan 0.000 0.493 55 Q N 1.498 121.417 119.800 0.198 0.000 2.453 55 Q HA -0.281 4.059 4.340 0.000 0.000 0.294 55 Q C 0.415 176.516 176.000 0.168 0.000 1.295 55 Q CA 0.646 56.540 55.803 0.151 0.000 0.853 55 Q CB -1.898 26.908 28.738 0.112 0.000 1.193 55 Q HN 0.766 nan 8.270 nan 0.000 0.461 56 F N 1.780 121.723 119.950 -0.013 0.000 2.115 56 F HA -0.298 4.229 4.527 0.000 0.000 0.300 56 F C 2.214 177.930 175.800 -0.141 0.000 1.092 56 F CA 2.567 60.413 58.000 -0.257 0.000 1.245 56 F CB 0.093 38.767 39.000 -0.545 0.000 0.995 56 F HN 0.285 nan 8.300 nan 0.000 0.481 57 E N 0.227 120.418 120.200 -0.015 0.000 2.097 57 E HA -0.241 4.109 4.350 0.000 0.000 0.196 57 E C 2.110 178.634 176.600 -0.127 0.000 1.000 57 E CA 1.760 58.119 56.400 -0.069 0.000 0.804 57 E CB -0.410 29.304 29.700 0.022 0.000 0.740 57 E HN 0.486 nan 8.360 nan 0.000 0.454 58 Q N -0.073 119.687 119.800 -0.067 0.000 2.020 58 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 58 Q C 2.435 178.390 176.000 -0.074 0.000 0.982 58 Q CA 1.907 57.684 55.803 -0.044 0.000 0.838 58 Q CB -0.668 28.073 28.738 0.005 0.000 0.899 58 Q HN 0.489 nan 8.270 nan 0.000 0.423 59 S N 0.733 116.382 115.700 -0.085 0.000 2.399 59 S HA -0.155 4.315 4.470 0.000 0.000 0.231 59 S C 1.907 176.395 174.600 -0.187 0.000 1.022 59 S CA 1.367 59.530 58.200 -0.062 0.000 0.983 59 S CB -0.205 63.075 63.200 0.133 0.000 0.803 59 S HN 0.298 nan 8.310 nan 0.000 0.480 60 K N 1.178 121.331 120.400 -0.412 0.000 2.057 60 K HA -0.132 4.189 4.320 0.000 0.000 0.207 60 K C 2.399 178.900 176.600 -0.164 0.000 1.049 60 K CA 1.536 57.595 56.287 -0.380 0.000 0.931 60 K CB -0.267 31.946 32.500 -0.478 0.000 0.714 60 K HN 0.500 nan 8.250 nan 0.000 0.440 61 Q N 0.029 119.754 119.800 -0.126 0.000 2.224 61 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 61 Q C 1.571 177.546 176.000 -0.042 0.000 0.970 61 Q CA 0.938 56.702 55.803 -0.065 0.000 0.865 61 Q CB 0.174 28.883 28.738 -0.048 0.000 0.922 61 Q HN 0.345 nan 8.270 nan 0.000 0.445 62 L N -0.118 121.080 121.223 -0.042 0.000 2.667 62 L HA 0.105 4.446 4.340 0.000 0.000 0.232 62 L C 1.032 177.896 176.870 -0.010 0.000 1.138 62 L CA 0.362 55.190 54.840 -0.019 0.000 0.921 62 L CB 0.395 42.447 42.059 -0.011 0.000 1.180 62 L HN 0.200 nan 8.230 nan 0.000 0.487 63 T N -5.560 108.984 114.554 -0.018 0.000 3.170 63 T HA 0.138 4.489 4.350 0.000 0.000 0.288 63 T C 0.422 175.125 174.700 0.006 0.000 0.992 63 T CA -0.353 61.749 62.100 0.003 0.000 0.909 63 T CB 0.256 69.133 68.868 0.014 0.000 1.133 63 T HN 0.062 nan 8.240 nan 0.000 0.530 64 E N 2.591 122.788 120.200 -0.006 0.000 2.228 64 E HA -0.273 4.077 4.350 0.000 0.000 0.213 64 E C 0.361 176.964 176.600 0.005 0.000 1.282 64 E CA 0.823 57.223 56.400 -0.000 0.000 0.707 64 E CB -2.395 27.311 29.700 0.010 0.000 1.150 64 E HN 0.927 nan 8.360 nan 0.000 0.362 65 N N -2.161 116.532 118.700 -0.012 0.000 2.741 65 N HA -0.271 4.469 4.740 0.000 0.000 0.251 65 N C 1.070 176.601 175.510 0.034 0.000 1.112 65 N CA 0.669 53.720 53.050 0.000 0.000 0.750 65 N CB -0.820 37.676 38.487 0.016 0.000 1.119 65 N HN 0.477 nan 8.380 nan 0.000 0.561 66 G N -0.672 108.151 108.800 0.040 0.000 2.551 66 G HA2 0.187 4.147 3.960 0.000 0.000 0.216 66 G HA3 0.187 4.147 3.960 0.000 0.000 0.216 66 G C 1.481 176.456 174.900 0.125 0.000 1.137 66 G CA 0.872 46.021 45.100 0.083 0.000 0.798 66 G HN 0.488 nan 8.290 nan 0.000 0.536 67 A N 0.996 123.867 122.820 0.086 0.000 1.933 67 A HA -0.037 4.283 4.320 0.000 0.000 0.218 67 A C 2.119 179.848 177.584 0.241 0.000 1.175 67 A CA 2.158 54.288 52.037 0.154 0.000 0.628 67 A CB -0.301 18.574 19.000 -0.209 0.000 0.814 67 A HN 0.360 nan 8.150 nan 0.000 0.444 68 E N 0.197 120.515 120.200 0.196 0.000 2.106 68 E HA -0.086 4.265 4.350 0.000 0.000 0.192 68 E C 2.200 178.921 176.600 0.202 0.000 0.984 68 E CA 1.476 58.027 56.400 0.251 0.000 0.806 68 E CB -0.275 29.531 29.700 0.176 0.000 0.750 68 E HN 0.497 nan 8.360 nan 0.000 0.458 69 S N -0.788 115.022 115.700 0.183 0.000 2.368 69 S HA -0.122 4.348 4.470 0.000 0.000 0.225 69 S C 1.985 176.735 174.600 0.249 0.000 1.030 69 S CA 1.092 59.398 58.200 0.177 0.000 0.999 69 S CB -0.258 63.031 63.200 0.149 0.000 0.844 69 S HN 0.143 nan 8.310 nan 0.000 0.459 70 V N 1.962 122.070 119.914 0.323 0.000 2.295 70 V HA -0.147 3.973 4.120 0.000 0.000 0.246 70 V C 2.276 178.734 176.094 0.607 0.000 1.049 70 V CA 1.638 64.204 62.300 0.444 0.000 1.024 70 V CB -0.675 31.442 31.823 0.490 0.000 0.648 70 V HN 0.385 nan 8.190 nan 0.000 0.447 71 L N 0.087 121.651 121.223 0.567 0.000 2.042 71 L HA -0.238 4.102 4.340 0.000 0.000 0.210 71 L C 2.450 179.535 176.870 0.359 0.000 1.076 71 L CA 1.976 57.091 54.840 0.458 0.000 0.749 71 L CB -0.863 41.244 42.059 0.079 0.000 0.893 71 L HN 0.372 nan 8.230 nan 0.000 0.432 72 Q N -1.131 118.821 119.800 0.254 0.000 2.061 72 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 72 Q C 2.169 178.312 176.000 0.238 0.000 0.984 72 Q CA 2.127 58.044 55.803 0.190 0.000 0.846 72 Q CB -0.365 28.452 28.738 0.131 0.000 0.902 72 Q HN 0.502 nan 8.270 nan 0.000 0.421 73 V N 0.341 120.417 119.914 0.270 0.000 2.332 73 V HA -0.270 3.850 4.120 0.000 0.000 0.248 73 V C 1.883 178.140 176.094 0.271 0.000 1.055 73 V CA 1.872 64.334 62.300 0.269 0.000 1.038 73 V CB -0.662 31.293 31.823 0.219 0.000 0.651 73 V HN 0.276 nan 8.190 nan 0.000 0.450 74 F N -0.028 120.076 119.950 0.257 0.000 2.186 74 F HA -0.093 4.435 4.527 0.000 0.000 0.299 74 F C 2.656 178.561 175.800 0.175 0.000 1.090 74 F CA 1.414 59.544 58.000 0.215 0.000 1.307 74 F CB -0.357 38.769 39.000 0.211 0.000 1.019 74 F HN -0.035 nan 8.300 nan 0.000 0.489 75 R N 0.492 121.199 120.500 0.344 0.000 2.075 75 R HA -0.133 4.208 4.340 0.000 0.000 0.232 75 R C 1.962 178.377 176.300 0.192 0.000 1.126 75 R CA 1.521 57.748 56.100 0.211 0.000 0.963 75 R CB -0.693 29.691 30.300 0.140 0.000 0.858 75 R HN 0.426 nan 8.270 nan 0.000 0.435 76 E N 0.678 121.016 120.200 0.230 0.000 2.110 76 E HA -0.125 4.225 4.350 0.000 0.000 0.193 76 E C 1.990 178.808 176.600 0.364 0.000 0.988 76 E CA 1.069 57.618 56.400 0.249 0.000 0.804 76 E CB -0.089 29.734 29.700 0.205 0.000 0.745 76 E HN 0.310 nan 8.360 nan 0.000 0.458 77 A N 1.796 124.846 122.820 0.382 0.000 1.969 77 A HA -0.200 4.120 4.320 0.000 0.000 0.218 77 A C 2.080 179.702 177.584 0.063 0.000 1.169 77 A CA 1.452 53.590 52.037 0.168 0.000 0.635 77 A CB -0.305 18.689 19.000 -0.011 0.000 0.810 77 A HN 0.067 nan 8.150 nan 0.000 0.445 78 K N -0.235 120.223 120.400 0.096 0.000 2.057 78 K HA -0.020 4.301 4.320 0.000 0.000 0.206 78 K C 2.120 178.740 176.600 0.033 0.000 1.050 78 K CA 1.101 57.411 56.287 0.038 0.000 0.935 78 K CB -0.322 32.224 32.500 0.075 0.000 0.715 78 K HN 0.329 nan 8.250 nan 0.000 0.439 79 A N 0.984 123.848 122.820 0.072 0.000 1.972 79 A HA -0.073 4.247 4.320 0.000 0.000 0.219 79 A C 2.155 179.774 177.584 0.058 0.000 1.169 79 A CA 1.731 53.804 52.037 0.060 0.000 0.635 79 A CB -0.626 18.417 19.000 0.073 0.000 0.810 79 A HN 0.462 nan 8.150 nan 0.000 0.446 80 A N -1.979 120.892 122.820 0.085 0.000 2.235 80 A HA 0.401 4.721 4.320 0.000 0.000 0.208 80 A C 1.700 179.292 177.584 0.012 0.000 1.172 80 A CA 1.287 53.373 52.037 0.082 0.000 0.786 80 A CB -0.833 18.269 19.000 0.169 0.000 0.804 80 A HN 1.840 nan 8.150 nan 0.000 0.479 81 G N -2.545 106.241 108.800 -0.025 0.000 2.184 81 G HA2 0.160 4.120 3.960 0.000 0.000 0.206 81 G HA3 0.160 4.120 3.960 0.000 0.000 0.206 81 G C 0.335 175.140 174.900 -0.158 0.000 0.995 81 G CA 0.017 45.077 45.100 -0.067 0.000 0.651 81 G HN 1.504 nan 8.290 nan 0.000 0.511 82 A N 0.531 123.206 122.820 -0.241 0.000 2.409 82 A HA 0.515 4.835 4.320 0.000 0.000 0.262 82 A C 0.368 177.686 177.584 -0.444 0.000 1.113 82 A CA 0.303 52.009 52.037 -0.552 0.000 0.790 82 A CB 0.417 18.988 19.000 -0.716 0.000 1.046 82 A HN 0.266 nan 8.150 nan 0.000 0.496 83 D N 2.965 123.081 120.400 -0.473 0.000 2.498 83 D HA 0.230 4.870 4.640 0.000 0.000 0.229 83 D C -0.602 175.674 176.300 -0.041 0.000 1.188 83 D CA 0.428 54.328 54.000 -0.167 0.000 1.028 83 D CB -0.325 40.444 40.800 -0.051 0.000 1.087 83 D HN 0.409 nan 8.370 nan 0.000 0.510 84 I N 2.092 122.657 120.570 -0.008 0.000 2.382 84 I HA 0.123 4.293 4.170 0.000 0.000 0.286 84 I C 0.307 176.478 176.117 0.089 0.000 1.002 84 I CA -0.595 60.781 61.300 0.127 0.000 1.135 84 I CB 2.030 40.154 38.000 0.206 0.000 1.288 84 I HN -0.102 nan 8.210 nan 0.000 0.448 85 T N 7.243 121.847 114.554 0.082 0.000 2.744 85 T HA 0.542 4.893 4.350 0.000 0.000 0.291 85 T C 0.015 174.741 174.700 0.043 0.000 0.957 85 T CA -0.191 61.938 62.100 0.050 0.000 1.002 85 T CB 0.572 69.463 68.868 0.038 0.000 0.919 85 T HN 0.273 nan 8.240 nan 0.000 0.468 86 I N 4.349 124.937 120.570 0.030 0.000 2.336 86 I HA 0.452 4.622 4.170 0.000 0.000 0.292 86 I C -0.186 175.933 176.117 0.004 0.000 0.991 86 I CA -0.671 60.636 61.300 0.012 0.000 1.227 86 I CB 1.288 39.294 38.000 0.010 0.000 1.366 86 I HN 0.437 nan 8.210 nan 0.000 0.466 87 I N 7.325 127.903 120.570 0.013 0.000 2.382 87 I HA 0.333 4.503 4.170 0.000 0.000 0.286 87 I C -0.641 175.496 176.117 0.033 0.000 1.002 87 I CA -0.516 60.793 61.300 0.016 0.000 1.135 87 I CB 1.526 39.540 38.000 0.022 0.000 1.288 87 I HN 0.334 nan 8.210 nan 0.000 0.448 88 L N 7.008 128.227 121.223 -0.005 0.000 2.264 88 L HA 0.439 4.779 4.340 0.000 0.000 0.287 88 L C 0.140 177.016 176.870 0.011 0.000 1.039 88 L CA -0.091 54.738 54.840 -0.018 0.000 0.829 88 L CB 0.874 42.853 42.059 -0.133 0.000 1.211 88 L HN 0.666 nan 8.230 nan 0.000 0.427 89 S N 0.000 115.736 115.700 0.060 0.000 2.498 89 S HA 0.000 4.470 4.470 0.000 0.000 0.327 89 S CA 0.000 58.232 58.200 0.054 0.000 1.107 89 S CB 0.000 63.229 63.200 0.048 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517