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 2wp0_1_D DATA FIRST_RESID 5 DATA SEQUENCE NNIEKEILAL VKQNPKVSLI EYENYFSQLK YNPNASKSDI AFFYAPNQVL DATA SEQUENCE CTTITAKYGA LLKEILSQNK VGMHLAHSVD VRIEVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.567 175.510 0.095 0.000 1.280 5 N CA 0.000 53.123 53.050 0.122 0.000 0.885 5 N CB 0.000 38.539 38.487 0.087 0.000 1.341 6 N N 0.922 119.670 118.700 0.080 0.000 2.349 6 N HA 0.333 5.073 4.740 0.001 0.000 0.180 6 N C 1.393 176.925 175.510 0.036 0.000 1.024 6 N CA 1.003 54.083 53.050 0.051 0.000 0.869 6 N CB 0.242 38.751 38.487 0.037 0.000 1.022 6 N HN 0.234 nan 8.380 nan 0.000 0.433 7 I N 0.876 121.468 120.570 0.036 0.000 2.151 7 I HA -0.286 3.885 4.170 0.001 0.000 0.243 7 I C 2.265 178.349 176.117 -0.055 0.000 1.080 7 I CA 1.307 62.584 61.300 -0.038 0.000 1.339 7 I CB -0.514 37.443 38.000 -0.072 0.000 1.039 7 I HN 0.397 nan 8.210 nan 0.000 0.409 8 E N 1.811 122.044 120.200 0.055 0.000 2.012 8 E HA -0.356 3.995 4.350 0.001 0.000 0.211 8 E C 2.101 178.744 176.600 0.072 0.000 1.029 8 E CA 2.154 58.625 56.400 0.118 0.000 0.867 8 E CB -0.077 29.745 29.700 0.204 0.000 0.790 8 E HN 0.081 nan 8.360 nan 0.000 0.482 9 K N 0.017 120.463 120.400 0.076 0.000 2.169 9 K HA -0.265 4.056 4.320 0.001 0.000 0.213 9 K C 1.979 178.602 176.600 0.039 0.000 1.050 9 K CA 2.392 58.715 56.287 0.061 0.000 0.935 9 K CB -0.098 32.431 32.500 0.049 0.000 0.722 9 K HN 0.287 nan 8.250 nan 0.000 0.468 10 E N -0.715 119.490 120.200 0.009 0.000 2.216 10 E HA 0.079 4.429 4.350 0.001 0.000 0.192 10 E C 2.099 178.679 176.600 -0.032 0.000 0.973 10 E CA 0.524 56.916 56.400 -0.014 0.000 0.851 10 E CB -0.130 29.555 29.700 -0.024 0.000 0.804 10 E HN 0.356 nan 8.360 nan 0.000 0.477 11 I N 1.067 121.608 120.570 -0.048 0.000 2.143 11 I HA -0.337 3.834 4.170 0.001 0.000 0.245 11 I C 2.112 178.203 176.117 -0.043 0.000 1.068 11 I CA 1.266 62.534 61.300 -0.054 0.000 1.326 11 I CB -0.563 37.412 38.000 -0.042 0.000 1.028 11 I HN 0.080 nan 8.210 nan 0.000 0.412 12 L N 0.794 122.026 121.223 0.014 0.000 2.131 12 L HA -0.173 4.168 4.340 0.001 0.000 0.210 12 L C 2.713 179.626 176.870 0.071 0.000 1.092 12 L CA 1.859 56.763 54.840 0.107 0.000 0.759 12 L CB -0.817 41.365 42.059 0.206 0.000 0.903 12 L HN 0.227 nan 8.230 nan 0.000 0.435 13 A N -0.936 121.877 122.820 -0.012 0.000 1.968 13 A HA -0.080 4.241 4.320 0.001 0.000 0.217 13 A C 2.297 179.810 177.584 -0.119 0.000 1.169 13 A CA 1.045 53.030 52.037 -0.086 0.000 0.638 13 A CB -0.587 18.375 19.000 -0.063 0.000 0.812 13 A HN 0.352 nan 8.150 nan 0.000 0.446 14 L N -0.335 120.829 121.223 -0.099 0.000 2.201 14 L HA -0.135 4.206 4.340 0.001 0.000 0.212 14 L C 2.341 179.117 176.870 -0.158 0.000 1.105 14 L CA 0.887 55.660 54.840 -0.111 0.000 0.775 14 L CB -0.167 41.836 42.059 -0.092 0.000 0.913 14 L HN 0.300 nan 8.230 nan 0.000 0.440 15 V N -0.792 119.008 119.914 -0.190 0.000 2.379 15 V HA -0.224 3.897 4.120 0.001 0.000 0.243 15 V C 2.375 178.295 176.094 -0.290 0.000 1.035 15 V CA 1.366 63.480 62.300 -0.309 0.000 1.035 15 V CB -0.434 31.115 31.823 -0.456 0.000 0.673 15 V HN 0.350 nan 8.190 nan 0.000 0.457 16 K N 0.548 120.767 120.400 -0.302 0.000 2.020 16 K HA -0.281 4.039 4.320 0.001 0.000 0.212 16 K C 2.259 178.676 176.600 -0.304 0.000 1.050 16 K CA 2.145 58.122 56.287 -0.517 0.000 0.929 16 K CB -0.238 31.792 32.500 -0.784 0.000 0.714 16 K HN 0.629 nan 8.250 nan 0.000 0.443 17 Q N 0.734 120.396 119.800 -0.231 0.000 2.541 17 Q HA -0.100 4.241 4.340 0.001 0.000 0.215 17 Q C -0.094 175.828 176.000 -0.130 0.000 0.977 17 Q CA 0.410 56.117 55.803 -0.159 0.000 0.934 17 Q CB -0.076 28.585 28.738 -0.127 0.000 0.988 17 Q HN 0.157 nan 8.270 nan 0.000 0.521 18 N N 1.095 119.706 118.700 -0.149 0.000 2.472 18 N HA 0.091 4.832 4.740 0.001 0.000 0.277 18 N C -1.971 173.485 175.510 -0.091 0.000 1.081 18 N CA -1.578 51.401 53.050 -0.119 0.000 0.973 18 N CB 1.525 39.925 38.487 -0.144 0.000 1.105 18 N HN -0.092 nan 8.380 nan 0.000 0.470 19 P HA -0.193 nan 4.420 nan 0.000 0.210 19 P C 0.568 177.854 177.300 -0.024 0.000 1.151 19 P CA 1.851 64.929 63.100 -0.036 0.000 0.949 19 P CB 0.195 31.880 31.700 -0.026 0.000 0.786 20 K N -0.694 119.698 120.400 -0.014 0.000 2.643 20 K HA 0.075 4.396 4.320 0.001 0.000 0.193 20 K C -0.192 176.427 176.600 0.032 0.000 1.027 20 K CA 0.072 56.371 56.287 0.019 0.000 1.033 20 K CB -0.855 31.667 32.500 0.036 0.000 0.827 20 K HN -0.024 nan 8.250 nan 0.000 0.500 21 V N 0.674 120.580 119.914 -0.013 0.000 2.407 21 V HA 0.409 4.530 4.120 0.001 0.000 0.291 21 V C -0.456 175.651 176.094 0.021 0.000 1.018 21 V CA -0.621 61.676 62.300 -0.005 0.000 0.842 21 V CB 1.313 33.055 31.823 -0.134 0.000 0.996 21 V HN 0.325 nan 8.190 nan 0.000 0.426 22 S N 5.867 121.613 115.700 0.077 0.000 2.624 22 S HA 0.289 4.760 4.470 0.001 0.000 0.263 22 S C 0.926 175.588 174.600 0.104 0.000 1.287 22 S CA -0.001 58.244 58.200 0.076 0.000 0.990 22 S CB 1.406 64.661 63.200 0.092 0.000 0.950 22 S HN 0.946 nan 8.310 nan 0.000 0.561 23 L N 1.306 122.575 121.223 0.077 0.000 2.017 23 L HA 0.000 4.341 4.340 0.001 0.000 0.208 23 L C 2.174 179.137 176.870 0.154 0.000 1.073 23 L CA 1.965 56.862 54.840 0.095 0.000 0.745 23 L CB -1.140 40.947 42.059 0.047 0.000 0.894 23 L HN 0.906 nan 8.230 nan 0.000 0.432 24 I N -2.442 118.200 120.570 0.120 0.000 2.286 24 I HA -0.216 3.955 4.170 0.001 0.000 0.248 24 I C 2.122 178.332 176.117 0.155 0.000 1.115 24 I CA 1.522 62.890 61.300 0.112 0.000 1.392 24 I CB -1.128 36.922 38.000 0.084 0.000 1.065 24 I HN 0.276 nan 8.210 nan 0.000 0.418 25 E N -0.151 120.179 120.200 0.216 0.000 2.072 25 E HA -0.239 4.111 4.350 0.001 0.000 0.191 25 E C 2.118 178.922 176.600 0.340 0.000 0.985 25 E CA 1.544 58.130 56.400 0.310 0.000 0.801 25 E CB -0.393 29.471 29.700 0.274 0.000 0.750 25 E HN 0.701 nan 8.360 nan 0.000 0.452 26 Y N 1.528 121.962 120.300 0.224 0.000 2.181 26 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 26 Y C 2.194 178.195 175.900 0.168 0.000 1.146 26 Y CA 1.792 60.049 58.100 0.261 0.000 1.164 26 Y CB 0.146 38.655 38.460 0.082 0.000 0.982 26 Y HN -0.053 nan 8.280 nan 0.000 0.515 27 E N 0.260 120.555 120.200 0.159 0.000 2.016 27 E HA -0.172 4.178 4.350 0.001 0.000 0.190 27 E C 1.860 178.406 176.600 -0.091 0.000 0.985 27 E CA 1.907 58.326 56.400 0.032 0.000 0.802 27 E CB -0.312 29.442 29.700 0.089 0.000 0.762 27 E HN 0.618 nan 8.360 nan 0.000 0.448 28 N N -1.696 116.939 118.700 -0.109 0.000 2.223 28 N HA -0.149 4.592 4.740 0.001 0.000 0.185 28 N C 0.934 176.155 175.510 -0.482 0.000 1.016 28 N CA 1.020 53.884 53.050 -0.310 0.000 0.863 28 N CB 0.068 38.311 38.487 -0.407 0.000 0.983 28 N HN 0.157 nan 8.380 nan 0.000 0.429 29 Y N -1.094 119.114 120.300 -0.152 0.000 2.687 29 Y HA 0.215 4.766 4.550 0.001 0.000 0.246 29 Y C 1.558 177.254 175.900 -0.341 0.000 1.061 29 Y CA -0.128 57.806 58.100 -0.277 0.000 1.400 29 Y CB -0.667 37.544 38.460 -0.416 0.000 1.325 29 Y HN -0.161 nan 8.280 nan 0.000 0.498 30 F N 1.069 120.943 119.950 -0.126 0.000 2.161 30 F HA -0.236 4.291 4.527 0.000 0.000 0.300 30 F C 2.631 178.183 175.800 -0.413 0.000 1.089 30 F CA 1.645 59.467 58.000 -0.296 0.000 1.282 30 F CB -1.082 37.706 39.000 -0.353 0.000 1.010 30 F HN 0.082 nan 8.300 nan 0.000 0.485 31 S N -0.316 115.111 115.700 -0.454 0.000 2.420 31 S HA -0.269 4.202 4.470 0.001 0.000 0.237 31 S C 1.631 176.156 174.600 -0.125 0.000 1.023 31 S CA 1.280 59.259 58.200 -0.368 0.000 0.991 31 S CB -0.753 62.244 63.200 -0.338 0.000 0.792 31 S HN 0.559 nan 8.310 nan 0.000 0.488 32 Q N 0.008 119.752 119.800 -0.093 0.000 2.451 32 Q HA 0.262 4.603 4.340 0.001 0.000 0.206 32 Q C -0.285 175.736 176.000 0.034 0.000 0.947 32 Q CA -0.100 55.688 55.803 -0.025 0.000 0.937 32 Q CB -0.145 28.572 28.738 -0.036 0.000 1.025 32 Q HN 0.379 nan 8.270 nan 0.000 0.511 33 L N 2.274 123.517 121.223 0.034 0.000 2.371 33 L HA 0.171 4.512 4.340 0.001 0.000 0.272 33 L C -0.089 176.891 176.870 0.182 0.000 1.124 33 L CA 0.483 55.382 54.840 0.098 0.000 0.816 33 L CB 0.665 42.730 42.059 0.011 0.000 1.129 33 L HN 0.033 nan 8.230 nan 0.000 0.448 34 K N 2.942 123.531 120.400 0.315 0.000 2.527 34 K HA 0.295 4.616 4.320 0.001 0.000 0.260 34 K C -1.439 175.458 176.600 0.494 0.000 0.937 34 K CA -0.910 55.597 56.287 0.368 0.000 0.826 34 K CB 1.341 34.005 32.500 0.273 0.000 1.359 34 K HN 0.239 nan 8.250 nan 0.000 0.434 35 Y N 1.629 122.110 120.300 0.302 0.000 2.326 35 Y HA 0.200 4.751 4.550 0.001 0.000 0.333 35 Y C -0.513 175.420 175.900 0.055 0.000 1.240 35 Y CA -0.311 57.901 58.100 0.186 0.000 1.365 35 Y CB 1.149 39.708 38.460 0.165 0.000 1.289 35 Y HN 0.883 nan 8.280 nan 0.000 0.548 36 N N 6.008 124.231 118.700 -0.795 0.000 2.762 36 N HA 0.297 5.037 4.740 0.001 0.000 0.252 36 N C -2.410 172.620 175.510 -0.801 0.000 1.269 36 N CA -1.671 51.001 53.050 -0.629 0.000 0.799 36 N CB 0.956 39.084 38.487 -0.598 0.000 1.173 36 N HN 0.344 nan 8.380 nan 0.000 0.516 37 P HA -0.077 nan 4.420 nan 0.000 0.221 37 P C -0.747 176.418 177.300 -0.225 0.000 1.150 37 P CA 0.843 63.700 63.100 -0.406 0.000 0.800 37 P CB 0.101 31.700 31.700 -0.168 0.000 0.787 38 N N 0.115 118.694 118.700 -0.201 0.000 2.520 38 N HA 0.299 5.040 4.740 0.001 0.000 0.273 38 N C 0.808 176.162 175.510 -0.260 0.000 1.155 38 N CA 0.530 53.479 53.050 -0.168 0.000 0.967 38 N CB 0.828 39.244 38.487 -0.118 0.000 1.092 38 N HN -0.064 nan 8.380 nan 0.000 0.457 39 A N 1.295 123.964 122.820 -0.252 0.000 2.097 39 A HA -0.260 4.061 4.320 0.001 0.000 0.229 39 A C 0.955 178.482 177.584 -0.095 0.000 0.571 39 A CA 1.143 52.943 52.037 -0.396 0.000 1.156 39 A CB -1.857 16.603 19.000 -0.899 0.000 1.413 39 A HN 0.592 nan 8.150 nan 0.000 0.705 40 S N 0.158 115.819 115.700 -0.065 0.000 2.598 40 S HA 0.464 4.935 4.470 0.001 0.000 0.256 40 S C 0.135 174.762 174.600 0.046 0.000 1.350 40 S CA 0.830 59.057 58.200 0.045 0.000 0.984 40 S CB 0.130 63.211 63.200 -0.198 0.000 0.930 40 S HN 1.135 nan 8.310 nan 0.000 0.577 41 K N -0.057 120.386 120.400 0.072 0.000 4.199 41 K HA -0.079 4.242 4.320 0.001 0.000 0.937 41 K C -0.523 176.111 176.600 0.056 0.000 1.794 41 K CA 0.256 56.580 56.287 0.060 0.000 1.368 41 K CB -1.399 31.125 32.500 0.040 0.000 3.110 41 K HN 0.385 nan 8.250 nan 0.000 0.143 42 S N 0.534 116.260 115.700 0.044 0.000 2.800 42 S HA -0.005 4.466 4.470 0.001 0.000 0.266 42 S C 0.546 175.161 174.600 0.026 0.000 1.029 42 S CA 0.314 58.544 58.200 0.050 0.000 1.302 42 S CB 0.281 63.524 63.200 0.072 0.000 1.212 42 S HN 0.786 nan 8.310 nan 0.000 0.683 43 D N 0.934 121.339 120.400 0.007 0.000 2.349 43 D HA 0.172 4.813 4.640 0.001 0.000 0.215 43 D C 0.407 176.691 176.300 -0.027 0.000 1.016 43 D CA 0.312 54.303 54.000 -0.014 0.000 0.870 43 D CB 0.216 41.004 40.800 -0.019 0.000 0.917 43 D HN 0.367 nan 8.370 nan 0.000 0.524 44 I N -0.145 120.406 120.570 -0.033 0.000 2.865 44 I HA 0.620 4.790 4.170 0.001 0.000 0.302 44 I C -0.974 175.072 176.117 -0.118 0.000 1.140 44 I CA -1.748 59.478 61.300 -0.123 0.000 1.021 44 I CB 2.333 40.190 38.000 -0.239 0.000 1.233 44 I HN -0.083 nan 8.210 nan 0.000 0.427 45 A N 4.321 127.014 122.820 -0.210 0.000 2.331 45 A HA 0.820 5.141 4.320 0.001 0.000 0.320 45 A C -1.372 175.844 177.584 -0.613 0.000 1.138 45 A CA -0.273 51.621 52.037 -0.240 0.000 0.790 45 A CB 0.608 19.530 19.000 -0.129 0.000 1.206 45 A HN 0.498 nan 8.150 nan 0.000 0.470 46 F N 1.442 121.062 119.950 -0.549 0.000 2.436 46 F HA 0.684 5.212 4.527 0.002 0.000 0.340 46 F C -0.452 174.843 175.800 -0.842 0.000 1.113 46 F CA -0.081 57.571 58.000 -0.579 0.000 1.022 46 F CB 1.609 40.328 39.000 -0.470 0.000 1.128 46 F HN 0.489 nan 8.300 nan 0.000 0.466 47 F N 1.783 121.769 119.950 0.059 0.000 2.561 47 F HA 0.525 5.053 4.527 0.002 0.000 0.321 47 F C -0.959 174.807 175.800 -0.057 0.000 1.065 47 F CA -1.265 56.765 58.000 0.050 0.000 0.934 47 F CB 1.227 40.314 39.000 0.144 0.000 1.215 47 F HN 0.196 nan 8.300 nan 0.000 0.471 48 Y N 1.089 121.577 120.300 0.313 0.000 2.361 48 Y HA 0.697 5.247 4.550 0.001 0.000 0.332 48 Y C 0.119 176.123 175.900 0.173 0.000 1.101 48 Y CA -1.327 56.889 58.100 0.194 0.000 1.137 48 Y CB 1.593 40.127 38.460 0.122 0.000 1.207 48 Y HN 0.675 nan 8.280 nan 0.000 0.463 49 A N 4.517 127.528 122.820 0.319 0.000 2.355 49 A HA 0.617 4.937 4.320 0.001 0.000 0.324 49 A C -2.152 175.514 177.584 0.137 0.000 1.117 49 A CA -1.919 50.231 52.037 0.188 0.000 0.785 49 A CB 1.299 20.385 19.000 0.143 0.000 1.254 49 A HN 0.538 nan 8.150 nan 0.000 0.453 50 P HA -0.112 nan 4.420 nan 0.000 0.215 50 P C 0.042 177.362 177.300 0.033 0.000 1.153 50 P CA 1.889 65.013 63.100 0.040 0.000 0.853 50 P CB 0.027 31.740 31.700 0.022 0.000 0.788 51 N N -3.822 114.904 118.700 0.044 0.000 2.831 51 N HA 0.205 4.946 4.740 0.001 0.000 0.276 51 N C 0.566 176.107 175.510 0.051 0.000 1.416 51 N CA -0.772 52.300 53.050 0.037 0.000 0.799 51 N CB 0.010 38.510 38.487 0.022 0.000 1.554 51 N HN -0.385 nan 8.380 nan 0.000 0.541 52 Q N -0.281 119.544 119.800 0.041 0.000 2.046 52 Q HA 0.074 4.415 4.340 0.001 0.000 0.200 52 Q C 1.321 177.346 176.000 0.042 0.000 0.975 52 Q CA 1.699 57.528 55.803 0.044 0.000 0.836 52 Q CB -0.665 28.093 28.738 0.033 0.000 0.896 52 Q HN 0.553 nan 8.270 nan 0.000 0.428 53 V N 0.481 120.417 119.914 0.036 0.000 2.332 53 V HA -0.269 3.852 4.120 0.001 0.000 0.248 53 V C 2.301 178.430 176.094 0.059 0.000 1.055 53 V CA 1.720 64.043 62.300 0.039 0.000 1.038 53 V CB -0.549 31.295 31.823 0.036 0.000 0.651 53 V HN 0.336 nan 8.190 nan 0.000 0.450 54 L N -0.698 120.567 121.223 0.070 0.000 2.017 54 L HA -0.227 4.114 4.340 0.001 0.000 0.208 54 L C 2.671 179.587 176.870 0.077 0.000 1.073 54 L CA 1.981 56.882 54.840 0.101 0.000 0.745 54 L CB -0.686 41.423 42.059 0.084 0.000 0.894 54 L HN 0.514 nan 8.230 nan 0.000 0.432 55 C N -0.634 118.709 119.300 0.073 0.000 2.403 55 C HA -0.206 4.255 4.460 0.001 0.000 0.277 55 C C 2.872 177.888 174.990 0.043 0.000 1.248 55 C CA 1.880 60.944 59.018 0.076 0.000 1.762 55 C CB -0.747 27.051 27.740 0.096 0.000 2.014 55 C HN 0.557 nan 8.230 nan 0.000 0.486 56 T N -0.325 114.246 114.554 0.027 0.000 2.852 56 T HA -0.059 4.292 4.350 0.001 0.000 0.256 56 T C 1.820 176.492 174.700 -0.046 0.000 1.038 56 T CA 2.059 64.158 62.100 -0.001 0.000 1.141 56 T CB -0.416 68.454 68.868 0.003 0.000 0.869 56 T HN 0.630 nan 8.240 nan 0.000 0.439 57 T N 2.491 117.015 114.554 -0.050 0.000 2.737 57 T HA 0.067 4.418 4.350 0.001 0.000 0.265 57 T C 1.998 176.520 174.700 -0.297 0.000 1.038 57 T CA 0.815 62.827 62.100 -0.146 0.000 1.144 57 T CB -0.394 68.435 68.868 -0.066 0.000 0.866 57 T HN 0.258 nan 8.240 nan 0.000 0.434 58 I N 1.182 121.625 120.570 -0.211 0.000 2.091 58 I HA -0.254 3.916 4.170 0.001 0.000 0.239 58 I C 2.797 178.824 176.117 -0.149 0.000 1.061 58 I CA 1.410 62.588 61.300 -0.204 0.000 1.317 58 I CB -0.906 37.045 38.000 -0.082 0.000 1.031 58 I HN 0.246 nan 8.210 nan 0.000 0.401 59 T N 0.685 115.199 114.554 -0.068 0.000 2.699 59 T HA -0.240 4.111 4.350 0.001 0.000 0.268 59 T C 1.934 176.586 174.700 -0.080 0.000 1.036 59 T CA 1.756 63.837 62.100 -0.031 0.000 1.147 59 T CB -0.325 68.542 68.868 -0.000 0.000 0.862 59 T HN 0.533 nan 8.240 nan 0.000 0.446 60 A N 1.911 124.652 122.820 -0.132 0.000 1.898 60 A HA -0.105 4.216 4.320 0.001 0.000 0.216 60 A C 2.097 179.539 177.584 -0.237 0.000 1.181 60 A CA 1.826 53.772 52.037 -0.152 0.000 0.620 60 A CB -0.318 18.598 19.000 -0.141 0.000 0.819 60 A HN 0.715 nan 8.150 nan 0.000 0.442 61 K N -3.204 116.929 120.400 -0.446 0.000 2.361 61 K HA 0.180 4.501 4.320 0.001 0.000 0.194 61 K C 0.229 176.436 176.600 -0.655 0.000 1.032 61 K CA 0.520 56.408 56.287 -0.665 0.000 1.048 61 K CB 0.056 31.972 32.500 -0.973 0.000 0.842 61 K HN 0.443 nan 8.250 nan 0.000 0.526 62 Y N -0.222 120.039 120.300 -0.067 0.000 2.666 62 Y HA 0.341 4.892 4.550 0.002 0.000 0.260 62 Y C 2.017 177.955 175.900 0.063 0.000 1.089 62 Y CA -0.669 57.460 58.100 0.049 0.000 1.246 62 Y CB 0.315 38.869 38.460 0.156 0.000 1.353 62 Y HN 0.108 nan 8.280 nan 0.000 0.558 63 G N 0.749 109.619 108.800 0.116 0.000 2.469 63 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 63 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 63 G C 1.820 176.772 174.900 0.087 0.000 1.150 63 G CA 1.399 46.554 45.100 0.091 0.000 0.763 63 G HN 0.419 nan 8.290 nan 0.000 0.561 64 A N 0.299 123.162 122.820 0.071 0.000 1.897 64 A HA 0.214 4.535 4.320 0.001 0.000 0.215 64 A C 2.417 180.043 177.584 0.070 0.000 1.181 64 A CA 1.065 53.136 52.037 0.057 0.000 0.620 64 A CB -0.394 18.629 19.000 0.038 0.000 0.821 64 A HN 0.332 nan 8.150 nan 0.000 0.443 65 L N -0.223 121.064 121.223 0.107 0.000 2.043 65 L HA -0.225 4.115 4.340 0.001 0.000 0.212 65 L C 2.525 179.428 176.870 0.054 0.000 1.075 65 L CA 1.177 56.072 54.840 0.092 0.000 0.752 65 L CB -0.328 41.825 42.059 0.157 0.000 0.891 65 L HN 0.401 nan 8.230 nan 0.000 0.432 66 L N -1.043 120.233 121.223 0.088 0.000 2.044 66 L HA -0.192 4.149 4.340 0.001 0.000 0.205 66 L C 2.548 179.456 176.870 0.063 0.000 1.075 66 L CA 1.294 56.168 54.840 0.056 0.000 0.747 66 L CB -0.682 41.428 42.059 0.085 0.000 0.903 66 L HN 0.184 nan 8.230 nan 0.000 0.435 67 K N 0.560 121.003 120.400 0.071 0.000 2.015 67 K HA -0.268 4.053 4.320 0.001 0.000 0.216 67 K C 1.874 178.499 176.600 0.041 0.000 1.052 67 K CA 1.986 58.306 56.287 0.056 0.000 0.937 67 K CB -0.253 32.273 32.500 0.043 0.000 0.719 67 K HN 0.238 nan 8.250 nan 0.000 0.446 68 E N 0.660 120.881 120.200 0.034 0.000 2.017 68 E HA -0.279 4.071 4.350 0.001 0.000 0.220 68 E C 1.822 178.430 176.600 0.013 0.000 1.032 68 E CA 2.323 58.737 56.400 0.022 0.000 0.888 68 E CB -0.299 29.412 29.700 0.019 0.000 0.801 68 E HN 0.234 nan 8.360 nan 0.000 0.503 69 I N 0.569 121.137 120.570 -0.003 0.000 2.188 69 I HA -0.419 3.752 4.170 0.001 0.000 0.246 69 I C 2.596 178.709 176.117 -0.007 0.000 1.033 69 I CA 1.509 62.795 61.300 -0.023 0.000 1.307 69 I CB -0.510 37.454 38.000 -0.060 0.000 1.005 69 I HN 0.374 nan 8.210 nan 0.000 0.421 70 L N -0.302 120.929 121.223 0.014 0.000 2.005 70 L HA -0.187 4.153 4.340 0.001 0.000 0.207 70 L C 2.703 179.592 176.870 0.031 0.000 1.072 70 L CA 1.560 56.417 54.840 0.029 0.000 0.744 70 L CB -0.504 41.593 42.059 0.063 0.000 0.895 70 L HN 0.218 nan 8.230 nan 0.000 0.433 71 S N -0.786 114.937 115.700 0.037 0.000 2.383 71 S HA -0.266 4.205 4.470 0.001 0.000 0.229 71 S C 1.783 176.412 174.600 0.049 0.000 1.030 71 S CA 1.224 59.453 58.200 0.049 0.000 1.002 71 S CB -0.264 62.965 63.200 0.048 0.000 0.829 71 S HN 0.432 nan 8.310 nan 0.000 0.467 72 Q N 0.810 120.628 119.800 0.030 0.000 2.444 72 Q HA 0.083 4.424 4.340 0.001 0.000 0.206 72 Q C -0.530 175.481 176.000 0.017 0.000 0.948 72 Q CA 0.304 56.120 55.803 0.022 0.000 0.946 72 Q CB 0.161 28.904 28.738 0.008 0.000 1.027 72 Q HN 0.382 nan 8.270 nan 0.000 0.513 73 N N 1.000 119.711 118.700 0.019 0.000 2.321 73 N HA 0.132 4.873 4.740 0.001 0.000 0.290 73 N C -1.128 174.393 175.510 0.019 0.000 1.212 73 N CA -0.514 52.542 53.050 0.010 0.000 0.767 73 N CB 1.685 40.166 38.487 -0.011 0.000 1.494 73 N HN 0.082 nan 8.380 nan 0.000 0.479 74 K N 0.100 120.506 120.400 0.011 0.000 2.180 74 K HA 0.315 4.636 4.320 0.001 0.000 0.251 74 K C -0.319 176.248 176.600 -0.055 0.000 1.014 74 K CA -0.052 56.229 56.287 -0.010 0.000 0.913 74 K CB 0.847 33.340 32.500 -0.011 0.000 1.008 74 K HN 0.283 nan 8.250 nan 0.000 0.490 75 V N -1.068 118.777 119.914 -0.115 0.000 4.311 75 V HA 0.166 4.287 4.120 0.001 0.000 0.154 75 V C 0.517 176.524 176.094 -0.146 0.000 1.381 75 V CA 0.325 62.557 62.300 -0.114 0.000 1.066 75 V CB 0.155 31.922 31.823 -0.094 0.000 1.129 75 V HN 1.039 nan 8.190 nan 0.000 0.612 76 G N 0.884 109.563 108.800 -0.201 0.000 2.414 76 G HA2 0.019 3.980 3.960 0.001 0.000 0.191 76 G HA3 0.019 3.980 3.960 0.001 0.000 0.191 76 G C -0.461 174.407 174.900 -0.053 0.000 1.082 76 G CA 0.226 45.233 45.100 -0.154 0.000 0.785 76 G HN 0.232 nan 8.290 nan 0.000 0.484 77 M N 1.165 120.726 119.600 -0.065 0.000 4.834 77 M HA 0.262 4.743 4.480 0.001 0.000 0.566 77 M C -0.384 175.957 176.300 0.069 0.000 2.272 77 M CA -0.729 54.587 55.300 0.027 0.000 0.401 77 M CB -0.149 32.461 32.600 0.016 0.000 1.746 77 M HN 0.388 nan 8.290 nan 0.000 0.614 78 H N 0.635 119.707 119.070 0.002 0.000 2.344 78 H HA 0.481 5.038 4.556 0.001 0.000 0.333 78 H C 1.536 176.831 175.328 -0.054 0.000 1.607 78 H CA -0.021 56.020 56.048 -0.012 0.000 1.455 78 H CB 0.969 30.729 29.762 -0.003 0.000 1.716 78 H HN 0.390 nan 8.280 nan 0.000 0.646 79 L N 0.123 121.349 121.223 0.005 0.000 3.600 79 L HA -0.417 3.923 4.340 0.001 0.000 0.056 79 L C 0.917 177.647 176.870 -0.233 0.000 4.125 79 L CA 2.620 57.330 54.840 -0.216 0.000 0.980 79 L CB -2.095 39.779 42.059 -0.308 0.000 3.352 79 L HN 0.928 nan 8.230 nan 0.000 0.677 80 A N 0.235 122.893 122.820 -0.271 0.000 1.804 80 A HA -0.246 4.075 4.320 0.001 0.000 0.242 80 A C 0.931 178.449 177.584 -0.110 0.000 1.229 80 A CA 1.571 53.505 52.037 -0.171 0.000 0.751 80 A CB -1.820 17.152 19.000 -0.046 0.000 1.169 80 A HN 0.757 nan 8.150 nan 0.000 0.290 81 H N 0.265 119.348 119.070 0.023 0.000 2.568 81 H HA 0.205 4.761 4.556 0.001 0.000 0.275 81 H C 1.528 176.867 175.328 0.018 0.000 1.028 81 H CA 0.946 57.006 56.048 0.020 0.000 1.173 81 H CB 0.285 30.053 29.762 0.010 0.000 1.335 81 H HN 0.594 nan 8.280 nan 0.000 0.614 82 S N 0.181 115.923 115.700 0.071 0.000 3.029 82 S HA 0.030 4.501 4.470 0.001 0.000 0.244 82 S C -0.193 174.420 174.600 0.023 0.000 0.814 82 S CA -0.457 57.772 58.200 0.049 0.000 1.148 82 S CB -0.271 62.958 63.200 0.047 0.000 1.253 82 S HN 0.148 nan 8.310 nan 0.000 0.555 83 V N 2.773 122.698 119.914 0.017 0.000 2.814 83 V HA -0.022 4.099 4.120 0.001 0.000 0.298 83 V C 0.218 176.314 176.094 0.002 0.000 1.195 83 V CA 1.045 63.349 62.300 0.006 0.000 1.323 83 V CB 0.407 32.241 31.823 0.019 0.000 0.842 83 V HN 0.620 nan 8.190 nan 0.000 0.494 84 D N 4.238 124.622 120.400 -0.027 0.000 2.264 84 D HA 0.483 5.124 4.640 0.001 0.000 0.249 84 D C -0.419 175.837 176.300 -0.073 0.000 1.070 84 D CA 0.069 54.041 54.000 -0.046 0.000 0.912 84 D CB 1.805 42.563 40.800 -0.071 0.000 1.193 84 D HN 0.589 nan 8.370 nan 0.000 0.427 85 V N 1.158 121.049 119.914 -0.038 0.000 2.513 85 V HA 0.769 4.890 4.120 0.001 0.000 0.299 85 V C -0.547 175.487 176.094 -0.099 0.000 1.035 85 V CA -0.963 61.335 62.300 -0.003 0.000 0.889 85 V CB 1.605 33.550 31.823 0.204 0.000 0.988 85 V HN 0.532 nan 8.190 nan 0.000 0.440 86 R N 4.171 124.517 120.500 -0.258 0.000 2.473 86 R HA 0.699 5.040 4.340 0.001 0.000 0.303 86 R C -1.092 175.199 176.300 -0.016 0.000 1.002 86 R CA -0.464 55.489 56.100 -0.246 0.000 0.884 86 R CB 1.516 31.428 30.300 -0.646 0.000 1.173 86 R HN 1.103 nan 8.270 nan 0.000 0.464 87 I N 1.316 121.972 120.570 0.143 0.000 2.498 87 I HA 0.557 4.727 4.170 0.001 0.000 0.301 87 I C -0.840 175.390 176.117 0.189 0.000 0.984 87 I CA -0.185 61.252 61.300 0.228 0.000 1.204 87 I CB 1.588 39.739 38.000 0.252 0.000 1.362 87 I HN 0.724 nan 8.210 nan 0.000 0.471 88 E N 3.991 124.322 120.200 0.218 0.000 2.450 88 E HA 0.523 4.873 4.350 0.001 0.000 0.272 88 E C -1.365 175.422 176.600 0.312 0.000 0.967 88 E CA -0.987 55.558 56.400 0.242 0.000 0.818 88 E CB 2.358 32.211 29.700 0.255 0.000 1.401 88 E HN 0.461 nan 8.360 nan 0.000 0.450 89 V N 0.824 120.889 119.914 0.251 0.000 2.997 89 V HA 0.297 4.418 4.120 0.001 0.000 0.311 89 V C 0.816 176.995 176.094 0.141 0.000 1.066 89 V CA 0.258 62.667 62.300 0.183 0.000 1.039 89 V CB 1.305 33.183 31.823 0.093 0.000 1.081 89 V HN 0.950 nan 8.190 nan 0.000 0.467 90 A N 2.807 125.596 122.820 -0.052 0.000 1.831 90 A HA 0.266 4.586 4.320 0.001 0.000 0.213 90 A C -0.843 176.534 177.584 -0.345 0.000 1.223 90 A CA 1.128 52.934 52.037 -0.386 0.000 0.604 90 A CB -1.465 17.356 19.000 -0.297 0.000 0.878 90 A HN 0.824 nan 8.150 nan 0.000 0.450 91 P HA 0.000 nan 4.420 nan 0.000 0.216 91 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 91 P CB 0.000 31.640 31.700 -0.100 0.000 0.726