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 2r41_1_B DATA FIRST_RESID 2 DATA SEQUENCE FERFDSDRSR YASLGVVSSL PSGLIDSIWL IIDLNLKGVI PLNDLLHFDL DATA SEQUENCE LNNNGKVTVH FSQENSSVEX AIDLPFSYST AYPSRIFAFD DGHRETILLP DATA SEQUENCE AE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.774 175.800 -0.044 0.000 0.967 2 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 2 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 3 E N 2.454 122.742 120.200 0.146 0.000 2.257 3 E HA 0.302 4.652 4.350 0.000 0.000 0.278 3 E C -0.502 176.177 176.600 0.131 0.000 1.049 3 E CA -0.567 55.875 56.400 0.070 0.000 0.876 3 E CB 0.659 30.397 29.700 0.063 0.000 1.035 3 E HN 0.627 nan 8.360 nan 0.000 0.419 4 R N 3.051 123.579 120.500 0.047 0.000 2.537 4 R HA 0.044 4.384 4.340 0.000 0.000 0.280 4 R C -0.246 176.163 176.300 0.180 0.000 1.058 4 R CA 0.363 56.509 56.100 0.077 0.000 1.057 4 R CB -0.011 30.364 30.300 0.124 0.000 0.973 4 R HN 0.654 nan 8.270 nan 0.000 0.438 5 F N -0.320 119.731 119.950 0.170 0.000 3.090 5 F HA -0.287 4.240 4.527 0.000 0.000 0.282 5 F C 0.341 176.193 175.800 0.087 0.000 0.923 5 F CA 0.936 59.033 58.000 0.162 0.000 0.977 5 F CB -1.463 37.670 39.000 0.223 0.000 0.954 5 F HN 0.540 nan 8.300 nan 0.000 0.695 6 D N 0.780 121.241 120.400 0.102 0.000 2.434 6 D HA 0.135 4.775 4.640 0.000 0.000 0.252 6 D C 1.244 177.538 176.300 -0.010 0.000 1.185 6 D CA 0.815 54.844 54.000 0.049 0.000 0.886 6 D CB 1.132 41.943 40.800 0.020 0.000 1.148 6 D HN 0.231 nan 8.370 nan 0.000 0.483 7 S N 2.548 118.242 115.700 -0.011 0.000 2.469 7 S HA -0.171 4.299 4.470 0.000 0.000 0.238 7 S C 0.891 175.426 174.600 -0.109 0.000 0.998 7 S CA 0.547 58.704 58.200 -0.072 0.000 0.957 7 S CB 0.080 63.252 63.200 -0.046 0.000 0.764 7 S HN 0.507 nan 8.310 nan 0.000 0.514 8 D N 1.419 121.767 120.400 -0.087 0.000 2.328 8 D HA 0.206 4.846 4.640 0.000 0.000 0.226 8 D C 0.741 176.961 176.300 -0.133 0.000 1.066 8 D CA 0.257 54.199 54.000 -0.096 0.000 0.861 8 D CB 0.229 40.989 40.800 -0.066 0.000 0.912 8 D HN 0.528 nan 8.370 nan 0.000 0.521 9 R N -0.519 119.878 120.500 -0.172 0.000 2.950 9 R HA 0.480 4.820 4.340 0.000 0.000 0.253 9 R C -0.182 175.948 176.300 -0.284 0.000 1.168 9 R CA -0.765 55.197 56.100 -0.230 0.000 1.014 9 R CB 1.256 31.402 30.300 -0.257 0.000 1.228 9 R HN -0.185 nan 8.270 nan 0.000 0.487 10 S N 1.142 116.657 115.700 -0.309 0.000 2.528 10 S HA 0.256 4.726 4.470 0.000 0.000 0.277 10 S C -0.136 174.125 174.600 -0.565 0.000 1.297 10 S CA -0.303 57.648 58.200 -0.416 0.000 1.052 10 S CB 0.504 63.556 63.200 -0.246 0.000 0.917 10 S HN 0.281 nan 8.310 nan 0.000 0.492 11 R N 1.565 121.562 120.500 -0.838 0.000 2.562 11 R HA 0.588 4.928 4.340 0.000 0.000 0.298 11 R C -1.499 174.320 176.300 -0.802 0.000 0.961 11 R CA -0.556 55.066 56.100 -0.797 0.000 0.881 11 R CB 1.341 30.906 30.300 -1.225 0.000 1.159 11 R HN 0.596 nan 8.270 nan 0.000 0.450 12 Y N -0.288 120.115 120.300 0.171 0.000 2.581 12 Y HA 0.630 5.180 4.550 0.000 0.000 0.345 12 Y C -0.337 175.781 175.900 0.364 0.000 1.036 12 Y CA -1.061 57.169 58.100 0.217 0.000 1.042 12 Y CB 2.267 40.820 38.460 0.156 0.000 1.289 12 Y HN 0.629 nan 8.280 nan 0.000 0.471 13 A N 1.005 124.079 122.820 0.423 0.000 2.342 13 A HA 0.688 5.008 4.320 0.000 0.000 0.323 13 A C -0.230 177.483 177.584 0.214 0.000 1.125 13 A CA -0.638 51.572 52.037 0.289 0.000 0.785 13 A CB 0.658 19.779 19.000 0.202 0.000 1.221 13 A HN 0.795 nan 8.150 nan 0.000 0.463 14 S N 1.595 117.393 115.700 0.164 0.000 2.589 14 S HA 0.220 4.690 4.470 0.000 0.000 0.265 14 S C 1.066 175.707 174.600 0.068 0.000 1.342 14 S CA 0.055 58.320 58.200 0.108 0.000 1.005 14 S CB 0.441 63.697 63.200 0.093 0.000 0.909 14 S HN 1.202 nan 8.310 nan 0.000 0.555 15 L N 2.437 123.689 121.223 0.049 0.000 2.083 15 L HA 0.126 4.466 4.340 0.000 0.000 0.209 15 L C 2.404 179.285 176.870 0.018 0.000 1.083 15 L CA 2.302 57.161 54.840 0.031 0.000 0.752 15 L CB -1.280 40.793 42.059 0.023 0.000 0.899 15 L HN 0.976 nan 8.230 nan 0.000 0.433 16 G N -1.201 107.609 108.800 0.016 0.000 2.440 16 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 16 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 16 G C 1.474 176.368 174.900 -0.010 0.000 1.154 16 G CA 1.069 46.169 45.100 0.001 0.000 0.767 16 G HN 0.326 nan 8.290 nan 0.000 0.552 17 V N 0.159 120.069 119.914 -0.006 0.000 2.488 17 V HA -0.075 4.045 4.120 0.000 0.000 0.246 17 V C 2.950 179.018 176.094 -0.043 0.000 1.046 17 V CA 0.994 63.274 62.300 -0.034 0.000 1.053 17 V CB 0.149 31.958 31.823 -0.022 0.000 0.679 17 V HN 0.226 nan 8.190 nan 0.000 0.458 18 V N 1.097 121.004 119.914 -0.011 0.000 2.594 18 V HA -0.152 3.968 4.120 0.000 0.000 0.253 18 V C 2.214 178.296 176.094 -0.020 0.000 1.069 18 V CA 2.060 64.352 62.300 -0.013 0.000 1.082 18 V CB -0.455 31.378 31.823 0.017 0.000 0.680 18 V HN 0.743 nan 8.190 nan 0.000 0.469 19 S N -1.392 114.300 115.700 -0.014 0.000 2.634 19 S HA 0.107 4.577 4.470 0.000 0.000 0.221 19 S C 1.261 175.856 174.600 -0.008 0.000 0.952 19 S CA 0.405 58.600 58.200 -0.008 0.000 0.930 19 S CB 0.344 63.544 63.200 -0.002 0.000 0.780 19 S HN 0.546 nan 8.310 nan 0.000 0.498 20 S N 0.512 116.197 115.700 -0.026 0.000 2.631 20 S HA 0.436 4.906 4.470 0.000 0.000 0.246 20 S C 0.117 174.684 174.600 -0.055 0.000 1.068 20 S CA -0.487 57.711 58.200 -0.004 0.000 0.995 20 S CB 0.110 63.304 63.200 -0.009 0.000 0.944 20 S HN 0.375 nan 8.310 nan 0.000 0.529 21 L N 2.994 124.115 121.223 -0.170 0.000 2.333 21 L HA 0.586 4.926 4.340 0.000 0.000 0.269 21 L C -2.696 174.040 176.870 -0.223 0.000 1.010 21 L CA -2.561 52.071 54.840 -0.346 0.000 0.818 21 L CB 1.220 43.017 42.059 -0.437 0.000 1.306 21 L HN -0.079 nan 8.230 nan 0.000 0.430 22 P HA 0.157 nan 4.420 nan 0.000 0.275 22 P C 0.223 177.371 177.300 -0.253 0.000 1.228 22 P CA -0.299 62.685 63.100 -0.193 0.000 0.786 22 P CB 1.159 32.755 31.700 -0.174 0.000 0.927 23 S N 2.403 118.012 115.700 -0.151 0.000 2.378 23 S HA -0.213 4.257 4.470 0.000 0.000 0.229 23 S C 2.194 176.688 174.600 -0.176 0.000 1.052 23 S CA 2.043 60.174 58.200 -0.115 0.000 1.084 23 S CB -1.418 61.755 63.200 -0.046 0.000 0.950 23 S HN 0.802 nan 8.310 nan 0.000 0.440 24 G N 1.445 110.113 108.800 -0.219 0.000 2.556 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 24 G C 1.358 175.875 174.900 -0.638 0.000 1.156 24 G CA 1.139 46.078 45.100 -0.268 0.000 0.766 24 G HN 0.452 nan 8.290 nan 0.000 0.583 25 L N 0.035 120.603 121.223 -1.091 0.000 2.141 25 L HA 0.066 4.406 4.340 0.000 0.000 0.209 25 L C 2.831 179.447 176.870 -0.424 0.000 1.094 25 L CA 0.686 54.977 54.840 -0.915 0.000 0.763 25 L CB -0.143 41.419 42.059 -0.829 0.000 0.908 25 L HN 0.270 nan 8.230 nan 0.000 0.437 26 I N -0.553 119.819 120.570 -0.330 0.000 2.202 26 I HA -0.294 3.876 4.170 0.000 0.000 0.242 26 I C 1.972 178.006 176.117 -0.138 0.000 1.091 26 I CA 1.124 62.288 61.300 -0.227 0.000 1.368 26 I CB -0.468 37.457 38.000 -0.126 0.000 1.058 26 I HN 0.237 nan 8.210 nan 0.000 0.410 27 D N 0.680 121.065 120.400 -0.024 0.000 2.221 27 D HA -0.137 4.503 4.640 0.000 0.000 0.204 27 D C 2.337 178.675 176.300 0.063 0.000 0.982 27 D CA 1.186 55.252 54.000 0.110 0.000 0.857 27 D CB -0.000 40.850 40.800 0.084 0.000 0.934 27 D HN 0.224 nan 8.370 nan 0.000 0.475 28 S N 0.289 115.977 115.700 -0.021 0.000 2.383 28 S HA -0.115 4.355 4.470 0.000 0.000 0.227 28 S C 1.979 176.492 174.600 -0.145 0.000 1.026 28 S CA 0.316 58.513 58.200 -0.005 0.000 0.981 28 S CB 0.035 63.283 63.200 0.081 0.000 0.818 28 S HN 0.150 nan 8.310 nan 0.000 0.472 29 I N 0.722 121.089 120.570 -0.339 0.000 2.127 29 I HA -0.172 3.998 4.170 0.000 0.000 0.241 29 I C 2.001 177.841 176.117 -0.462 0.000 1.075 29 I CA 1.173 62.092 61.300 -0.636 0.000 1.334 29 I CB -0.755 36.679 38.000 -0.943 0.000 1.040 29 I HN 0.382 nan 8.210 nan 0.000 0.405 30 W N -0.655 120.536 121.300 -0.181 0.000 2.335 30 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 30 W C 2.333 178.796 176.519 -0.092 0.000 1.213 30 W CA 0.098 57.376 57.345 -0.113 0.000 1.274 30 W CB -0.557 28.864 29.460 -0.066 0.000 1.148 30 W HN 0.056 nan 8.180 nan 0.000 0.498 31 L N -0.025 121.283 121.223 0.142 0.000 2.201 31 L HA -0.142 4.198 4.340 0.000 0.000 0.212 31 L C 1.990 178.875 176.870 0.026 0.000 1.105 31 L CA 1.522 56.412 54.840 0.082 0.000 0.775 31 L CB -1.374 40.726 42.059 0.069 0.000 0.913 31 L HN 0.114 nan 8.230 nan 0.000 0.440 32 I N -1.058 119.493 120.570 -0.032 0.000 2.252 32 I HA -0.319 3.851 4.170 0.000 0.000 0.245 32 I C 2.330 178.412 176.117 -0.059 0.000 1.102 32 I CA 1.116 62.384 61.300 -0.054 0.000 1.385 32 I CB -0.037 37.903 38.000 -0.100 0.000 1.064 32 I HN 0.149 nan 8.210 nan 0.000 0.414 33 I N 0.617 121.148 120.570 -0.066 0.000 2.179 33 I HA -0.318 3.852 4.170 0.000 0.000 0.242 33 I C 1.974 178.095 176.117 0.008 0.000 1.088 33 I CA 1.504 62.772 61.300 -0.053 0.000 1.357 33 I CB -0.431 37.546 38.000 -0.037 0.000 1.051 33 I HN 0.195 nan 8.210 nan 0.000 0.409 34 D N 0.240 120.675 120.400 0.060 0.000 2.178 34 D HA -0.098 4.542 4.640 0.000 0.000 0.202 34 D C 1.999 178.313 176.300 0.024 0.000 0.974 34 D CA 1.185 55.218 54.000 0.055 0.000 0.841 34 D CB 0.008 40.847 40.800 0.065 0.000 0.953 34 D HN 0.152 nan 8.370 nan 0.000 0.478 35 L N 0.009 121.240 121.223 0.013 0.000 2.298 35 L HA 0.133 4.473 4.340 0.000 0.000 0.209 35 L C 1.455 178.321 176.870 -0.006 0.000 1.084 35 L CA 1.022 55.866 54.840 0.006 0.000 0.816 35 L CB -0.015 42.049 42.059 0.009 0.000 0.967 35 L HN -0.103 nan 8.230 nan 0.000 0.460 36 N N -2.331 116.355 118.700 -0.023 0.000 2.317 36 N HA 0.127 4.867 4.740 0.000 0.000 0.199 36 N C 1.242 176.712 175.510 -0.066 0.000 1.145 36 N CA 0.256 53.285 53.050 -0.034 0.000 0.882 36 N CB 0.777 39.246 38.487 -0.030 0.000 1.113 36 N HN 0.012 nan 8.380 nan 0.000 0.486 37 L N 0.812 121.977 121.223 -0.096 0.000 2.379 37 L HA 0.270 4.610 4.340 0.000 0.000 0.190 37 L C 0.553 177.386 176.870 -0.061 0.000 1.111 37 L CA 0.945 55.702 54.840 -0.140 0.000 0.820 37 L CB -0.650 41.248 42.059 -0.268 0.000 1.046 37 L HN -0.117 nan 8.230 nan 0.000 0.485 38 K N 0.365 120.751 120.400 -0.024 0.000 2.489 38 K HA 0.242 4.562 4.320 0.000 0.000 0.278 38 K C 0.985 177.591 176.600 0.009 0.000 1.000 38 K CA 0.912 57.209 56.287 0.016 0.000 1.012 38 K CB -0.141 32.388 32.500 0.048 0.000 0.903 38 K HN 0.466 nan 8.250 nan 0.000 0.485 39 G N 1.022 109.830 108.800 0.014 0.000 2.205 39 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 39 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 39 G C 0.664 175.567 174.900 0.004 0.000 0.980 39 G CA 0.440 45.546 45.100 0.009 0.000 0.632 39 G HN 0.429 nan 8.290 nan 0.000 0.533 40 V N 0.663 120.576 119.914 -0.000 0.000 2.840 40 V HA 0.458 4.578 4.120 0.000 0.000 0.234 40 V C 1.232 177.328 176.094 0.004 0.000 1.159 40 V CA 1.581 63.880 62.300 -0.002 0.000 1.194 40 V CB 0.107 31.924 31.823 -0.011 0.000 0.971 40 V HN 0.750 nan 8.190 nan 0.000 0.494 41 I N -0.755 119.817 120.570 0.003 0.000 2.740 41 I HA 0.670 4.840 4.170 0.000 0.000 0.303 41 I C -2.753 173.379 176.117 0.025 0.000 1.044 41 I CA -2.456 58.856 61.300 0.020 0.000 1.064 41 I CB 2.021 40.045 38.000 0.040 0.000 1.249 41 I HN 0.006 nan 8.210 nan 0.000 0.433 42 P HA 0.356 nan 4.420 nan 0.000 0.274 42 P C -1.250 176.081 177.300 0.051 0.000 1.231 42 P CA -0.170 62.947 63.100 0.028 0.000 0.790 42 P CB 1.237 32.946 31.700 0.014 0.000 0.951 43 L N 1.839 123.099 121.223 0.060 0.000 2.381 43 L HA 0.379 4.719 4.340 0.000 0.000 0.274 43 L C 0.752 177.682 176.870 0.100 0.000 0.988 43 L CA -0.867 54.042 54.840 0.115 0.000 0.824 43 L CB 1.635 43.806 42.059 0.187 0.000 1.263 43 L HN 0.399 nan 8.230 nan 0.000 0.410 44 N N 1.611 120.373 118.700 0.104 0.000 2.340 44 N HA -0.076 4.664 4.740 0.000 0.000 0.236 44 N C 0.276 175.897 175.510 0.186 0.000 1.296 44 N CA 0.136 53.234 53.050 0.080 0.000 0.896 44 N CB 1.137 39.637 38.487 0.021 0.000 1.127 44 N HN 0.745 nan 8.380 nan 0.000 0.442 45 D N 0.957 121.443 120.400 0.144 0.000 2.347 45 D HA -0.014 4.626 4.640 0.000 0.000 0.213 45 D C 0.581 177.099 176.300 0.363 0.000 0.985 45 D CA 0.536 54.642 54.000 0.178 0.000 0.879 45 D CB 0.180 41.064 40.800 0.141 0.000 0.919 45 D HN 0.276 nan 8.370 nan 0.000 0.526 46 L N 0.649 122.068 121.223 0.326 0.000 2.406 46 L HA 0.416 4.756 4.340 0.000 0.000 0.272 46 L C -1.446 175.444 176.870 0.034 0.000 0.980 46 L CA -0.814 54.203 54.840 0.296 0.000 0.831 46 L CB 1.643 43.767 42.059 0.108 0.000 1.253 46 L HN -0.149 nan 8.230 nan 0.000 0.406 47 L N 3.961 125.230 121.223 0.077 0.000 2.334 47 L HA 0.513 4.853 4.340 0.000 0.000 0.273 47 L C -0.767 176.003 176.870 -0.168 0.000 1.013 47 L CA -0.790 53.967 54.840 -0.139 0.000 0.816 47 L CB 1.846 43.840 42.059 -0.109 0.000 1.278 47 L HN 0.614 nan 8.230 nan 0.000 0.431 48 H N 2.223 121.091 119.070 -0.336 0.000 2.476 48 H HA 0.464 5.020 4.556 0.000 0.000 0.328 48 H C -1.287 173.787 175.328 -0.423 0.000 1.073 48 H CA -0.517 55.444 56.048 -0.145 0.000 1.229 48 H CB 1.224 30.936 29.762 -0.083 0.000 1.432 48 H HN 0.299 nan 8.280 nan 0.000 0.477 49 F N 1.927 122.082 119.950 0.342 0.000 2.477 49 F HA 0.203 4.730 4.527 0.000 0.000 0.335 49 F C -0.083 175.809 175.800 0.152 0.000 1.130 49 F CA -1.089 57.048 58.000 0.229 0.000 0.948 49 F CB 1.307 40.401 39.000 0.155 0.000 1.154 49 F HN 0.464 nan 8.300 nan 0.000 0.439 50 D N 3.771 124.349 120.400 0.297 0.000 2.225 50 D HA 0.281 4.921 4.640 0.000 0.000 0.248 50 D C -0.447 175.955 176.300 0.169 0.000 1.096 50 D CA -0.295 53.814 54.000 0.181 0.000 0.863 50 D CB 1.890 42.759 40.800 0.116 0.000 1.156 50 D HN 0.151 nan 8.370 nan 0.000 0.450 51 L N 3.344 124.652 121.223 0.142 0.000 2.282 51 L HA 0.334 4.674 4.340 0.000 0.000 0.287 51 L C 0.125 177.111 176.870 0.193 0.000 1.075 51 L CA -0.157 54.789 54.840 0.177 0.000 0.839 51 L CB -0.367 41.804 42.059 0.187 0.000 1.219 51 L HN 0.172 nan 8.230 nan 0.000 0.434 52 L N 2.516 123.789 121.223 0.084 0.000 2.334 52 L HA 0.493 4.833 4.340 0.000 0.000 0.272 52 L C 0.553 177.307 176.870 -0.194 0.000 1.020 52 L CA -0.793 54.005 54.840 -0.070 0.000 0.812 52 L CB 1.376 43.307 42.059 -0.213 0.000 1.264 52 L HN 0.428 nan 8.230 nan 0.000 0.439 53 N N 1.911 120.254 118.700 -0.595 0.000 2.401 53 N HA 0.030 4.770 4.740 0.000 0.000 0.255 53 N C -0.846 174.470 175.510 -0.323 0.000 1.110 53 N CA 0.013 52.590 53.050 -0.788 0.000 0.949 53 N CB 0.273 38.079 38.487 -1.135 0.000 1.110 53 N HN 0.589 nan 8.380 nan 0.000 0.490 54 N N 3.385 121.987 118.700 -0.164 0.000 2.706 54 N HA 0.245 4.985 4.740 0.000 0.000 0.240 54 N C -0.650 174.828 175.510 -0.053 0.000 1.039 54 N CA -0.331 52.669 53.050 -0.083 0.000 0.888 54 N CB -0.063 38.410 38.487 -0.023 0.000 1.128 54 N HN 0.488 nan 8.380 nan 0.000 0.512 55 N N 2.902 121.562 118.700 -0.066 0.000 2.782 55 N HA -0.180 4.560 4.740 0.000 0.000 0.251 55 N C 0.697 176.202 175.510 -0.009 0.000 1.101 55 N CA 1.733 54.763 53.050 -0.032 0.000 0.764 55 N CB -1.219 37.259 38.487 -0.015 0.000 1.122 55 N HN 1.027 nan 8.380 nan 0.000 0.561 56 G N -2.284 106.512 108.800 -0.007 0.000 2.238 56 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 56 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 56 G C 0.001 174.969 174.900 0.113 0.000 0.996 56 G CA 0.491 45.624 45.100 0.056 0.000 0.632 56 G HN 0.385 nan 8.290 nan 0.000 0.503 57 K N 0.405 120.857 120.400 0.086 0.000 2.168 57 K HA 0.732 5.052 4.320 0.000 0.000 0.239 57 K C 0.221 176.923 176.600 0.169 0.000 0.999 57 K CA -0.720 55.645 56.287 0.130 0.000 0.900 57 K CB 1.970 34.512 32.500 0.071 0.000 1.111 57 K HN 0.124 nan 8.250 nan 0.000 0.452 58 V N 1.471 121.527 119.914 0.237 0.000 2.498 58 V HA 0.212 4.332 4.120 0.000 0.000 0.279 58 V C 0.155 176.349 176.094 0.167 0.000 1.048 58 V CA -0.191 62.268 62.300 0.265 0.000 0.967 58 V CB 1.349 33.370 31.823 0.330 0.000 0.988 58 V HN 0.673 nan 8.190 nan 0.000 0.473 59 T N 4.215 118.846 114.554 0.127 0.000 2.829 59 T HA 0.515 4.865 4.350 0.000 0.000 0.280 59 T C -0.443 174.353 174.700 0.160 0.000 0.999 59 T CA -0.348 61.829 62.100 0.128 0.000 0.983 59 T CB 1.705 70.633 68.868 0.099 0.000 0.968 59 T HN 0.345 nan 8.240 nan 0.000 0.446 60 V N 4.153 124.191 119.914 0.207 0.000 2.383 60 V HA 0.292 4.412 4.120 0.000 0.000 0.275 60 V C -0.357 175.972 176.094 0.393 0.000 1.036 60 V CA -0.739 61.722 62.300 0.269 0.000 0.889 60 V CB 0.625 32.592 31.823 0.241 0.000 0.985 60 V HN 0.785 nan 8.190 nan 0.000 0.459 61 H N 4.517 123.708 119.070 0.201 0.000 2.594 61 H HA 0.414 4.970 4.556 0.000 0.000 0.304 61 H C -0.553 174.905 175.328 0.217 0.000 1.068 61 H CA -0.742 55.406 56.048 0.167 0.000 1.308 61 H CB 0.843 30.662 29.762 0.094 0.000 1.409 61 H HN 0.587 nan 8.280 nan 0.000 0.460 62 F N 3.314 123.341 119.950 0.127 0.000 2.404 62 F HA 0.550 5.077 4.527 0.000 0.000 0.339 62 F C -0.190 175.554 175.800 -0.093 0.000 1.105 62 F CA -0.429 57.541 58.000 -0.051 0.000 1.087 62 F CB 0.880 39.851 39.000 -0.049 0.000 1.143 62 F HN 0.525 nan 8.300 nan 0.000 0.491 63 S N 4.700 119.633 115.700 -1.279 0.000 2.705 63 S HA 0.764 5.234 4.470 0.000 0.000 0.280 63 S C -1.419 172.385 174.600 -1.326 0.000 1.174 63 S CA -0.847 56.599 58.200 -1.256 0.000 0.823 63 S CB 2.123 65.054 63.200 -0.449 0.000 1.162 63 S HN 0.986 nan 8.310 nan 0.000 0.487 64 Q N -0.658 118.662 119.800 -0.801 0.000 2.522 64 Q HA 0.468 4.808 4.340 0.000 0.000 0.285 64 Q C 0.225 176.016 176.000 -0.347 0.000 0.982 64 Q CA -0.804 54.641 55.803 -0.598 0.000 0.805 64 Q CB 1.255 29.798 28.738 -0.324 0.000 1.457 64 Q HN 0.720 nan 8.270 nan 0.000 0.394 65 E N 1.501 121.517 120.200 -0.307 0.000 2.031 65 E HA -0.152 4.198 4.350 0.000 0.000 0.193 65 E C 0.467 177.012 176.600 -0.091 0.000 0.994 65 E CA 1.972 58.279 56.400 -0.155 0.000 0.800 65 E CB 0.100 29.732 29.700 -0.114 0.000 0.752 65 E HN 0.633 nan 8.360 nan 0.000 0.447 66 N N 0.154 118.806 118.700 -0.080 0.000 2.327 66 N HA 0.122 4.862 4.740 0.000 0.000 0.231 66 N C -1.278 174.205 175.510 -0.044 0.000 1.130 66 N CA 0.239 53.261 53.050 -0.048 0.000 0.845 66 N CB 0.864 39.331 38.487 -0.034 0.000 1.073 66 N HN 0.147 nan 8.380 nan 0.000 0.496 67 S N -1.246 114.416 115.700 -0.062 0.000 2.618 67 S HA 0.461 4.931 4.470 0.000 0.000 0.277 67 S C 0.378 174.940 174.600 -0.062 0.000 1.138 67 S CA -0.495 57.675 58.200 -0.049 0.000 0.844 67 S CB 1.104 64.283 63.200 -0.035 0.000 1.127 67 S HN 0.056 nan 8.310 nan 0.000 0.474 68 S N 1.005 116.679 115.700 -0.042 0.000 2.650 68 S HA 0.301 4.771 4.470 0.000 0.000 0.240 68 S C 0.132 174.708 174.600 -0.039 0.000 1.007 68 S CA -0.215 57.959 58.200 -0.044 0.000 0.984 68 S CB 0.218 63.402 63.200 -0.027 0.000 0.910 68 S HN 0.801 nan 8.310 nan 0.000 0.509 69 V N 2.286 122.183 119.914 -0.028 0.000 2.649 69 V HA 0.506 4.626 4.120 0.000 0.000 0.292 69 V C -0.467 175.600 176.094 -0.046 0.000 1.055 69 V CA 0.118 62.422 62.300 0.006 0.000 1.023 69 V CB 1.267 33.141 31.823 0.085 0.000 0.992 69 V HN 0.581 nan 8.190 nan 0.000 0.480 73 I N 2.850 123.518 120.570 0.163 0.000 2.382 73 I HA 0.322 4.492 4.170 0.000 0.000 0.286 73 I C -0.676 175.509 176.117 0.113 0.000 1.002 73 I CA -0.224 61.146 61.300 0.117 0.000 1.135 73 I CB 1.729 39.792 38.000 0.106 0.000 1.288 73 I HN 0.486 nan 8.210 nan 0.000 0.448 74 D N 7.490 127.940 120.400 0.082 0.000 2.390 74 D HA 0.370 5.010 4.640 0.000 0.000 0.249 74 D C -0.199 176.133 176.300 0.052 0.000 1.144 74 D CA 0.241 54.282 54.000 0.068 0.000 0.880 74 D CB 1.292 42.119 40.800 0.045 0.000 1.182 74 D HN 0.301 nan 8.370 nan 0.000 0.451 75 L N 2.999 124.260 121.223 0.063 0.000 2.341 75 L HA 0.273 4.613 4.340 0.000 0.000 0.267 75 L C -1.514 175.321 176.870 -0.057 0.000 1.009 75 L CA -1.955 52.905 54.840 0.033 0.000 0.819 75 L CB 2.260 44.417 42.059 0.163 0.000 1.323 75 L HN 0.100 nan 8.230 nan 0.000 0.425 76 P HA -0.049 nan 4.420 nan 0.000 0.223 76 P C -0.153 176.955 177.300 -0.319 0.000 1.151 76 P CA 0.838 63.736 63.100 -0.338 0.000 0.787 76 P CB 0.064 31.463 31.700 -0.502 0.000 0.788 77 F N 0.855 120.841 119.950 0.060 0.000 2.471 77 F HA 0.137 4.664 4.527 0.000 0.000 0.353 77 F C 1.591 177.464 175.800 0.123 0.000 1.113 77 F CA -0.565 57.484 58.000 0.082 0.000 1.262 77 F CB -0.192 38.854 39.000 0.076 0.000 1.146 77 F HN -0.190 nan 8.300 nan 0.000 0.578 78 S N 2.425 118.306 115.700 0.303 0.000 2.601 78 S HA 0.313 4.783 4.470 0.000 0.000 0.271 78 S C -0.822 173.960 174.600 0.304 0.000 1.305 78 S CA -0.755 57.588 58.200 0.238 0.000 1.022 78 S CB 0.679 63.967 63.200 0.147 0.000 0.940 78 S HN 0.559 nan 8.310 nan 0.000 0.525 79 Y N 1.451 121.818 120.300 0.111 0.000 2.307 79 Y HA 0.532 5.083 4.550 0.000 0.000 0.324 79 Y C 0.200 175.976 175.900 -0.207 0.000 1.238 79 Y CA -0.016 58.114 58.100 0.052 0.000 1.280 79 Y CB 1.202 39.689 38.460 0.045 0.000 1.248 79 Y HN 0.835 nan 8.280 nan 0.000 0.508 80 S N 2.023 116.886 115.700 -1.395 0.000 2.547 80 S HA 0.239 4.709 4.470 0.000 0.000 0.281 80 S C 0.364 174.187 174.600 -1.295 0.000 1.118 80 S CA -0.199 57.276 58.200 -1.208 0.000 0.947 80 S CB 1.096 63.481 63.200 -1.358 0.000 1.053 80 S HN 0.868 nan 8.310 nan 0.000 0.482 81 T N 2.643 116.832 114.554 -0.608 0.000 2.869 81 T HA -0.088 4.262 4.350 0.000 0.000 0.270 81 T C 1.508 176.052 174.700 -0.260 0.000 1.082 81 T CA 1.322 63.252 62.100 -0.284 0.000 1.123 81 T CB -0.295 68.512 68.868 -0.102 0.000 0.856 81 T HN 0.705 nan 8.240 nan 0.000 0.499 82 A N -0.485 122.134 122.820 -0.335 0.000 2.308 82 A HA 0.374 4.694 4.320 0.000 0.000 0.217 82 A C 0.148 177.697 177.584 -0.058 0.000 1.216 82 A CA -0.507 51.428 52.037 -0.169 0.000 0.864 82 A CB -0.246 18.675 19.000 -0.130 0.000 0.902 82 A HN 0.380 nan 8.150 nan 0.000 0.499 83 Y N 1.330 121.498 120.300 -0.219 0.000 2.457 83 Y HA 0.287 4.837 4.550 0.000 0.000 0.341 83 Y C -1.773 174.061 175.900 -0.110 0.000 1.240 83 Y CA -2.723 55.274 58.100 -0.171 0.000 1.437 83 Y CB -0.201 38.127 38.460 -0.221 0.000 1.328 83 Y HN 0.190 nan 8.280 nan 0.000 0.588 84 P HA 0.067 nan 4.420 nan 0.000 0.269 84 P C 0.214 177.536 177.300 0.037 0.000 1.215 84 P CA 0.028 63.135 63.100 0.012 0.000 0.780 84 P CB 0.881 32.554 31.700 -0.044 0.000 0.898 85 S N 1.163 116.876 115.700 0.022 0.000 2.382 85 S HA -0.125 4.345 4.470 0.000 0.000 0.228 85 S C 1.025 175.647 174.600 0.036 0.000 1.027 85 S CA 1.000 59.228 58.200 0.047 0.000 0.991 85 S CB -0.254 62.956 63.200 0.016 0.000 0.823 85 S HN 0.589 nan 8.310 nan 0.000 0.469 86 R N 0.444 120.930 120.500 -0.023 0.000 2.548 86 R HA 0.585 4.925 4.340 0.000 0.000 0.280 86 R C -1.460 174.764 176.300 -0.127 0.000 1.061 86 R CA -0.668 55.409 56.100 -0.038 0.000 0.915 86 R CB 0.954 31.200 30.300 -0.090 0.000 1.210 86 R HN 0.328 nan 8.270 nan 0.000 0.442 87 I N -0.446 120.119 120.570 -0.009 0.000 3.002 87 I HA 0.670 4.840 4.170 0.000 0.000 0.310 87 I C -1.367 174.922 176.117 0.287 0.000 1.087 87 I CA -1.084 60.196 61.300 -0.034 0.000 1.017 87 I CB 1.893 39.895 38.000 0.004 0.000 1.226 87 I HN 0.287 nan 8.210 nan 0.000 0.443 88 F N 1.843 121.920 119.950 0.212 0.000 2.522 88 F HA 0.779 5.306 4.527 0.000 0.000 0.324 88 F C 0.320 176.298 175.800 0.297 0.000 1.077 88 F CA -1.567 56.604 58.000 0.285 0.000 0.944 88 F CB 2.042 41.183 39.000 0.235 0.000 1.175 88 F HN 0.641 nan 8.300 nan 0.000 0.468 89 A N 3.274 126.433 122.820 0.565 0.000 2.271 89 A HA 0.672 4.992 4.320 0.000 0.000 0.317 89 A C -1.695 176.326 177.584 0.728 0.000 1.245 89 A CA -0.399 51.906 52.037 0.445 0.000 0.857 89 A CB 0.304 19.376 19.000 0.119 0.000 1.175 89 A HN 0.525 nan 8.150 nan 0.000 0.512 90 F N 2.564 122.854 119.950 0.566 0.000 2.507 90 F HA 0.610 5.137 4.527 0.000 0.000 0.325 90 F C -0.986 174.994 175.800 0.301 0.000 1.116 90 F CA -1.171 57.088 58.000 0.433 0.000 0.930 90 F CB 1.891 41.058 39.000 0.278 0.000 1.146 90 F HN 0.529 nan 8.300 nan 0.000 0.447 91 D N 3.851 123.827 120.400 -0.706 0.000 2.502 91 D HA 0.239 4.879 4.640 0.000 0.000 0.249 91 D C -0.346 175.326 176.300 -1.047 0.000 1.092 91 D CA -0.464 52.998 54.000 -0.898 0.000 0.839 91 D CB 1.483 41.550 40.800 -1.221 0.000 1.264 91 D HN 0.613 nan 8.370 nan 0.000 0.511 92 D N 2.325 122.187 120.400 -0.896 0.000 2.440 92 D HA 0.254 4.894 4.640 0.000 0.000 0.216 92 D C 1.347 177.185 176.300 -0.769 0.000 1.150 92 D CA 0.295 53.882 54.000 -0.688 0.000 0.832 92 D CB 0.326 40.916 40.800 -0.349 0.000 0.992 92 D HN 0.615 nan 8.370 nan 0.000 0.502 93 G N -0.047 107.949 108.800 -1.341 0.000 2.397 93 G HA2 -0.372 3.588 3.960 0.000 0.000 0.211 93 G HA3 -0.372 3.588 3.960 0.000 0.000 0.211 93 G C 0.921 175.433 174.900 -0.646 0.000 1.077 93 G CA 0.326 44.460 45.100 -1.611 0.000 0.649 93 G HN 0.489 nan 8.290 nan 0.000 0.511 94 H N 0.809 119.609 119.070 -0.450 0.000 2.320 94 H HA 0.548 5.104 4.556 0.000 0.000 0.318 94 H C 1.447 176.665 175.328 -0.183 0.000 1.098 94 H CA 0.974 56.876 56.048 -0.243 0.000 1.569 94 H CB 0.275 29.951 29.762 -0.144 0.000 1.506 94 H HN 0.357 nan 8.280 nan 0.000 0.632 95 R N 0.859 121.344 120.500 -0.026 0.000 2.486 95 R HA 0.319 4.659 4.340 0.000 0.000 0.286 95 R C -0.768 175.538 176.300 0.009 0.000 0.999 95 R CA -0.291 55.851 56.100 0.071 0.000 0.993 95 R CB 1.307 31.728 30.300 0.201 0.000 1.084 95 R HN 0.427 nan 8.270 nan 0.000 0.487 96 E N 0.940 121.215 120.200 0.124 0.000 2.199 96 E HA 0.299 4.649 4.350 0.000 0.000 0.265 96 E C -1.145 175.784 176.600 0.549 0.000 0.882 96 E CA -0.569 55.965 56.400 0.223 0.000 0.759 96 E CB 2.417 32.225 29.700 0.180 0.000 1.148 96 E HN 0.421 nan 8.360 nan 0.000 0.412 97 T N 2.588 117.518 114.554 0.626 0.000 2.893 97 T HA 0.479 4.829 4.350 0.000 0.000 0.293 97 T C -0.166 174.846 174.700 0.521 0.000 1.027 97 T CA -0.599 61.872 62.100 0.619 0.000 0.988 97 T CB 1.009 70.167 68.868 0.483 0.000 1.043 97 T HN 0.288 nan 8.240 nan 0.000 0.461 98 I N 4.269 125.061 120.570 0.369 0.000 2.336 98 I HA 0.632 4.802 4.170 0.000 0.000 0.292 98 I C -0.260 175.959 176.117 0.170 0.000 0.991 98 I CA -0.668 60.704 61.300 0.121 0.000 1.227 98 I CB 0.948 38.837 38.000 -0.185 0.000 1.366 98 I HN 0.489 nan 8.210 nan 0.000 0.466 99 L N 4.659 125.991 121.223 0.182 0.000 2.630 99 L HA 0.647 4.987 4.340 0.000 0.000 0.258 99 L C -1.833 175.075 176.870 0.064 0.000 1.072 99 L CA -1.097 53.830 54.840 0.145 0.000 0.885 99 L CB 1.954 44.136 42.059 0.205 0.000 1.502 99 L HN 0.343 nan 8.230 nan 0.000 0.406 100 L N 1.182 122.402 121.223 -0.005 0.000 2.334 100 L HA 0.423 4.763 4.340 0.000 0.000 0.277 100 L C -1.563 175.185 176.870 -0.204 0.000 1.075 100 L CA -1.573 53.191 54.840 -0.127 0.000 0.804 100 L CB 1.247 43.253 42.059 -0.089 0.000 1.174 100 L HN 0.520 nan 8.230 nan 0.000 0.438 101 P HA -0.325 nan 4.420 nan 0.000 0.218 101 P C 1.330 178.556 177.300 -0.124 0.000 1.165 101 P CA 2.024 64.817 63.100 -0.511 0.000 0.922 101 P CB 0.153 31.533 31.700 -0.534 0.000 0.794 102 A N -0.854 121.901 122.820 -0.109 0.000 2.032 102 A HA -0.200 4.120 4.320 0.000 0.000 0.221 102 A C 1.300 178.876 177.584 -0.014 0.000 1.165 102 A CA 1.376 53.386 52.037 -0.045 0.000 0.645 102 A CB -0.946 18.027 19.000 -0.045 0.000 0.807 102 A HN 0.274 nan 8.150 nan 0.000 0.453 103 E N 0.000 120.195 120.200 -0.008 0.000 2.725 103 E HA 0.000 4.350 4.350 0.000 0.000 0.291 103 E CA 0.000 56.411 56.400 0.018 0.000 0.976 103 E CB 0.000 29.718 29.700 0.030 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440