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 3eud_1_B DATA FIRST_RESID 0 DATA SEQUENCE KXITPRFSIT QDEEFIFLKI FISNIRFSAV GLEIIIQENX IIFHLSPYYL DATA SEQUENCE RLRFPHELID DERSTAQYDS KDECINVKVA KLNKNEYFED LDLPTKLL 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.582 176.600 -0.030 0.000 0.988 0 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 0 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 3 T N 5.806 120.534 114.554 0.290 0.000 2.781 3 T HA 0.443 4.793 4.350 0.000 0.000 0.305 3 T C -2.344 172.550 174.700 0.325 0.000 1.001 3 T CA -1.062 61.224 62.100 0.311 0.000 0.950 3 T CB 0.612 69.626 68.868 0.244 0.000 0.955 3 T HN 0.258 nan 8.240 nan 0.000 0.471 4 P HA 0.275 nan 4.420 nan 0.000 0.274 4 P C -0.062 177.426 177.300 0.312 0.000 1.231 4 P CA -0.781 62.481 63.100 0.270 0.000 0.790 4 P CB 0.754 32.531 31.700 0.129 0.000 0.951 5 R N 1.765 122.415 120.500 0.251 0.000 2.594 5 R HA 0.475 4.816 4.340 0.000 0.000 0.272 5 R C -0.642 175.915 176.300 0.427 0.000 1.074 5 R CA -0.080 56.157 56.100 0.228 0.000 1.105 5 R CB -0.018 30.329 30.300 0.078 0.000 1.008 5 R HN 0.598 nan 8.270 nan 0.000 0.472 6 F N -0.440 119.628 119.950 0.196 0.000 2.719 6 F HA 0.527 5.054 4.527 0.000 0.000 0.309 6 F C -1.677 174.214 175.800 0.153 0.000 1.138 6 F CA -0.902 57.190 58.000 0.154 0.000 0.943 6 F CB 1.242 40.233 39.000 -0.014 0.000 1.304 6 F HN 0.585 nan 8.300 nan 0.000 0.445 7 S N 1.431 117.244 115.700 0.187 0.000 2.618 7 S HA 0.905 5.375 4.470 0.000 0.000 0.277 7 S C -1.449 173.270 174.600 0.199 0.000 1.138 7 S CA -0.868 57.382 58.200 0.083 0.000 0.844 7 S CB 2.094 65.358 63.200 0.106 0.000 1.127 7 S HN 0.872 nan 8.310 nan 0.000 0.474 8 I N 1.619 122.294 120.570 0.174 0.000 2.569 8 I HA 0.552 4.722 4.170 0.000 0.000 0.290 8 I C -0.139 176.089 176.117 0.184 0.000 1.088 8 I CA -0.703 60.729 61.300 0.219 0.000 1.047 8 I CB 2.335 40.508 38.000 0.289 0.000 1.237 8 I HN 0.958 nan 8.210 nan 0.000 0.421 9 T N 1.860 116.544 114.554 0.216 0.000 0.000 9 T HA 0.778 5.128 4.350 0.000 0.000 0.000 9 T C -0.820 174.068 174.700 0.313 0.000 0.000 9 T CA -0.756 61.477 62.100 0.221 0.000 0.000 9 T CB 2.269 71.223 68.868 0.143 0.000 0.000 9 T HN 0.746 nan 8.240 nan 0.000 0.000 10 Q N -0.026 119.958 119.800 0.306 0.000 2.418 10 Q HA 0.622 4.962 4.340 0.000 0.000 0.282 10 Q C -1.825 174.372 176.000 0.329 0.000 1.044 10 Q CA -0.996 54.966 55.803 0.264 0.000 0.813 10 Q CB 1.914 30.691 28.738 0.064 0.000 1.428 10 Q HN 0.771 nan 8.270 nan 0.000 0.402 11 D N 0.048 120.652 120.400 0.341 0.000 2.624 11 D HA 0.128 4.768 4.640 0.000 0.000 0.257 11 D C 0.600 176.946 176.300 0.076 0.000 1.167 11 D CA -0.419 53.719 54.000 0.230 0.000 1.086 11 D CB 0.501 41.487 40.800 0.311 0.000 1.210 11 D HN 0.609 nan 8.370 nan 0.000 0.631 12 E N -0.663 119.560 120.200 0.038 0.000 2.371 12 E HA -0.110 4.241 4.350 0.000 0.000 0.194 12 E C 1.188 177.711 176.600 -0.129 0.000 1.012 12 E CA 0.681 57.072 56.400 -0.015 0.000 0.860 12 E CB -0.009 29.691 29.700 -0.000 0.000 0.811 12 E HN 0.754 nan 8.360 nan 0.000 0.502 13 E N -0.568 119.486 120.200 -0.243 0.000 2.290 13 E HA 0.101 4.451 4.350 0.000 0.000 0.197 13 E C -0.380 175.752 176.600 -0.781 0.000 0.948 13 E CA 0.075 56.136 56.400 -0.564 0.000 0.895 13 E CB 0.462 29.673 29.700 -0.815 0.000 0.865 13 E HN 0.005 nan 8.360 nan 0.000 0.486 14 F N 0.426 120.200 119.950 -0.293 0.000 2.620 14 F HA 0.372 4.899 4.527 0.000 0.000 0.320 14 F C -0.203 175.205 175.800 -0.653 0.000 1.069 14 F CA -1.488 56.199 58.000 -0.522 0.000 0.953 14 F CB 1.140 39.685 39.000 -0.759 0.000 1.322 14 F HN -0.119 nan 8.300 nan 0.000 0.479 15 I N -0.705 119.578 120.570 -0.479 0.000 2.607 15 I HA 0.701 4.871 4.170 0.000 0.000 0.305 15 I C -1.523 174.276 176.117 -0.530 0.000 0.995 15 I CA -0.961 60.067 61.300 -0.452 0.000 1.148 15 I CB 1.085 38.825 38.000 -0.432 0.000 1.323 15 I HN 0.312 nan 8.210 nan 0.000 0.461 16 F N 5.735 125.670 119.950 -0.026 0.000 2.496 16 F HA 0.575 5.102 4.527 0.000 0.000 0.341 16 F C -0.586 175.217 175.800 0.005 0.000 1.134 16 F CA -0.655 57.324 58.000 -0.034 0.000 0.968 16 F CB 1.680 40.658 39.000 -0.036 0.000 1.205 16 F HN 0.454 nan 8.300 nan 0.000 0.436 17 L N 4.603 125.905 121.223 0.132 0.000 2.307 17 L HA 0.543 4.884 4.340 0.000 0.000 0.282 17 L C -0.699 176.181 176.870 0.017 0.000 1.051 17 L CA -0.413 54.493 54.840 0.111 0.000 0.804 17 L CB 1.182 43.287 42.059 0.077 0.000 1.197 17 L HN 0.527 nan 8.230 nan 0.000 0.431 18 K N 6.252 126.647 120.400 -0.009 0.000 2.450 18 K HA 0.514 4.834 4.320 0.000 0.000 0.257 18 K C -1.504 174.919 176.600 -0.294 0.000 0.953 18 K CA -0.472 55.688 56.287 -0.211 0.000 0.844 18 K CB 0.956 33.300 32.500 -0.260 0.000 1.103 18 K HN 0.668 nan 8.250 nan 0.000 0.429 19 I N 4.838 125.177 120.570 -0.385 0.000 2.355 19 I HA 0.263 4.433 4.170 0.000 0.000 0.288 19 I C -0.634 175.259 176.117 -0.373 0.000 0.999 19 I CA -0.880 60.216 61.300 -0.340 0.000 1.163 19 I CB 0.859 38.507 38.000 -0.588 0.000 1.316 19 I HN 0.432 nan 8.210 nan 0.000 0.454 20 F N 7.721 127.637 119.950 -0.055 0.000 2.434 20 F HA 0.338 4.865 4.527 0.000 0.000 0.358 20 F C 0.245 175.984 175.800 -0.102 0.000 1.136 20 F CA -0.618 57.354 58.000 -0.046 0.000 1.157 20 F CB 0.367 39.349 39.000 -0.031 0.000 1.167 20 F HN 0.283 nan 8.300 nan 0.000 0.539 21 I N 0.514 121.134 120.570 0.082 0.000 2.468 21 I HA 0.476 4.646 4.170 0.000 0.000 0.285 21 I C 0.007 176.233 176.117 0.182 0.000 1.039 21 I CA -1.120 60.166 61.300 -0.023 0.000 1.074 21 I CB 1.359 39.303 38.000 -0.094 0.000 1.228 21 I HN 0.360 nan 8.210 nan 0.000 0.436 22 S N 3.455 119.251 115.700 0.160 0.000 2.558 22 S HA -0.023 4.448 4.470 0.000 0.000 0.293 22 S C 1.083 175.821 174.600 0.231 0.000 1.292 22 S CA 0.316 58.635 58.200 0.198 0.000 1.063 22 S CB 0.244 63.547 63.200 0.171 0.000 0.831 22 S HN 0.903 nan 8.310 nan 0.000 0.499 23 N N 3.719 122.565 118.700 0.242 0.000 2.272 23 N HA -0.181 4.559 4.740 0.000 0.000 0.185 23 N C 1.158 176.771 175.510 0.172 0.000 1.014 23 N CA 1.586 54.775 53.050 0.231 0.000 0.870 23 N CB -0.791 37.830 38.487 0.223 0.000 0.975 23 N HN 0.761 nan 8.380 nan 0.000 0.433 24 I N -1.026 119.634 120.570 0.150 0.000 2.567 24 I HA -0.122 4.049 4.170 0.000 0.000 0.257 24 I C 2.016 178.208 176.117 0.126 0.000 1.184 24 I CA 0.866 62.238 61.300 0.120 0.000 1.451 24 I CB -0.028 38.035 38.000 0.106 0.000 1.089 24 I HN 0.085 nan 8.210 nan 0.000 0.441 25 R N -0.572 120.033 120.500 0.174 0.000 2.279 25 R HA 0.150 4.490 4.340 0.000 0.000 0.195 25 R C 0.372 176.766 176.300 0.156 0.000 0.905 25 R CA -0.245 55.974 56.100 0.198 0.000 1.044 25 R CB 0.085 30.610 30.300 0.375 0.000 1.056 25 R HN 0.047 nan 8.270 nan 0.000 0.535 26 F N 0.775 120.704 119.950 -0.035 0.000 2.572 26 F HA 0.240 4.767 4.527 0.000 0.000 0.370 26 F C -0.007 175.703 175.800 -0.151 0.000 1.103 26 F CA 0.547 58.432 58.000 -0.191 0.000 1.286 26 F CB 0.724 39.357 39.000 -0.611 0.000 1.105 26 F HN -0.174 nan 8.300 nan 0.000 0.583 27 S N 3.947 118.970 115.700 -1.129 0.000 2.546 27 S HA 0.652 5.122 4.470 0.000 0.000 0.272 27 S C 0.217 174.191 174.600 -1.042 0.000 1.140 27 S CA -0.213 57.474 58.200 -0.856 0.000 0.920 27 S CB 1.387 64.352 63.200 -0.391 0.000 1.083 27 S HN 1.013 nan 8.310 nan 0.000 0.476 28 A N 3.704 126.133 122.820 -0.652 0.000 2.016 28 A HA 0.144 4.464 4.320 0.000 0.000 0.217 28 A C 1.751 179.200 177.584 -0.226 0.000 1.162 28 A CA 1.339 53.169 52.037 -0.344 0.000 0.662 28 A CB -0.627 18.339 19.000 -0.057 0.000 0.812 28 A HN 0.757 nan 8.150 nan 0.000 0.450 29 V N -0.030 119.758 119.914 -0.209 0.000 2.307 29 V HA -0.149 3.971 4.120 0.000 0.000 0.245 29 V C 2.833 178.824 176.094 -0.172 0.000 1.045 29 V CA 1.925 64.136 62.300 -0.147 0.000 1.024 29 V CB -1.458 30.296 31.823 -0.115 0.000 0.651 29 V HN 0.559 nan 8.190 nan 0.000 0.449 30 G N 0.219 108.880 108.800 -0.232 0.000 2.450 30 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 30 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 30 G C 0.751 175.482 174.900 -0.282 0.000 1.130 30 G CA 0.267 45.212 45.100 -0.260 0.000 0.760 30 G HN 0.384 nan 8.290 nan 0.000 0.557 31 L N 0.878 121.936 121.223 -0.275 0.000 2.540 31 L HA 0.299 4.639 4.340 0.000 0.000 0.276 31 L C -0.014 176.756 176.870 -0.166 0.000 1.212 31 L CA 0.017 54.711 54.840 -0.245 0.000 0.893 31 L CB 0.486 42.452 42.059 -0.155 0.000 1.138 31 L HN 0.253 nan 8.230 nan 0.000 0.491 32 E N 5.947 126.032 120.200 -0.192 0.000 2.281 32 E HA 0.413 4.763 4.350 0.000 0.000 0.266 32 E C -1.617 174.943 176.600 -0.068 0.000 0.893 32 E CA -0.464 55.883 56.400 -0.089 0.000 0.798 32 E CB 0.977 30.655 29.700 -0.036 0.000 1.245 32 E HN 0.657 nan 8.360 nan 0.000 0.410 33 I N 6.098 126.673 120.570 0.008 0.000 2.410 33 I HA 0.417 4.588 4.170 0.000 0.000 0.286 33 I C -0.502 175.640 176.117 0.043 0.000 1.009 33 I CA -0.757 60.580 61.300 0.062 0.000 1.111 33 I CB 1.569 39.640 38.000 0.117 0.000 1.262 33 I HN 0.457 nan 8.210 nan 0.000 0.443 34 I N 7.049 127.644 120.570 0.041 0.000 2.433 34 I HA 0.459 4.629 4.170 0.000 0.000 0.292 34 I C -0.513 175.626 176.117 0.036 0.000 1.001 34 I CA -0.491 60.830 61.300 0.034 0.000 1.119 34 I CB 2.060 40.080 38.000 0.034 0.000 1.289 34 I HN 0.383 nan 8.210 nan 0.000 0.438 35 I N 6.631 127.217 120.570 0.026 0.000 2.382 35 I HA 0.322 4.492 4.170 0.000 0.000 0.286 35 I C -0.595 175.535 176.117 0.022 0.000 1.002 35 I CA -0.393 60.919 61.300 0.020 0.000 1.135 35 I CB 1.348 39.346 38.000 -0.003 0.000 1.288 35 I HN 0.563 nan 8.210 nan 0.000 0.448 36 Q N 6.077 125.897 119.800 0.034 0.000 2.269 36 Q HA 0.460 4.800 4.340 0.000 0.000 0.263 36 Q C -0.135 175.891 176.000 0.043 0.000 0.983 36 Q CA -0.606 55.217 55.803 0.033 0.000 0.777 36 Q CB 2.606 31.364 28.738 0.034 0.000 1.273 36 Q HN 0.767 nan 8.270 nan 0.000 0.440 37 E N 2.412 122.633 120.200 0.036 0.000 3.247 37 E HA -0.356 3.994 4.350 0.000 0.000 0.424 37 E C -0.721 175.920 176.600 0.069 0.000 1.544 37 E CA 2.529 58.956 56.400 0.045 0.000 1.208 37 E CB -0.927 28.798 29.700 0.042 0.000 1.473 37 E HN 1.006 nan 8.360 nan 0.000 0.472 41 I N 5.706 126.289 120.570 0.022 0.000 2.354 41 I HA 0.435 4.605 4.170 0.000 0.000 0.292 41 I C -0.879 175.225 176.117 -0.022 0.000 0.989 41 I CA -0.552 60.715 61.300 -0.055 0.000 1.188 41 I CB 1.730 39.726 38.000 -0.007 0.000 1.342 41 I HN 0.363 nan 8.210 nan 0.000 0.457 42 F N 6.733 126.501 119.950 -0.303 0.000 2.529 42 F HA 0.557 5.084 4.527 0.000 0.000 0.320 42 F C -0.982 174.740 175.800 -0.130 0.000 1.118 42 F CA -0.436 57.458 58.000 -0.177 0.000 0.915 42 F CB 1.069 39.968 39.000 -0.168 0.000 1.161 42 F HN 0.450 nan 8.300 nan 0.000 0.445 43 H N 6.571 125.088 119.070 -0.922 0.000 3.108 43 H HA 0.507 5.063 4.556 0.000 0.000 0.329 43 H C -2.057 172.841 175.328 -0.717 0.000 0.978 43 H CA -0.770 54.935 56.048 -0.571 0.000 1.413 43 H CB 1.510 31.212 29.762 -0.101 0.000 1.670 43 H HN 0.851 nan 8.280 nan 0.000 0.512 44 L N 4.676 125.458 121.223 -0.735 0.000 2.454 44 L HA 0.342 4.682 4.340 0.000 0.000 0.258 44 L C -0.352 176.356 176.870 -0.269 0.000 1.025 44 L CA -0.446 54.096 54.840 -0.497 0.000 0.901 44 L CB 0.925 42.857 42.059 -0.212 0.000 1.210 44 L HN 0.644 nan 8.230 nan 0.000 0.457 45 S N 4.332 119.725 115.700 -0.511 0.000 2.593 45 S HA 0.094 4.564 4.470 0.000 0.000 0.300 45 S C -1.351 173.156 174.600 -0.156 0.000 1.267 45 S CA -0.571 57.499 58.200 -0.216 0.000 1.065 45 S CB 0.661 63.762 63.200 -0.165 0.000 0.807 45 S HN 0.575 nan 8.310 nan 0.000 0.499 46 P HA 0.150 nan 4.420 nan 0.000 0.255 46 P C -0.659 176.616 177.300 -0.041 0.000 1.248 46 P CA 0.082 63.087 63.100 -0.158 0.000 0.807 46 P CB -0.032 31.512 31.700 -0.259 0.000 1.150 47 Y N 0.455 120.869 120.300 0.191 0.000 2.411 47 Y HA 0.325 4.875 4.550 0.000 0.000 0.333 47 Y C 0.382 176.545 175.900 0.438 0.000 1.186 47 Y CA 0.190 58.475 58.100 0.309 0.000 1.381 47 Y CB 0.179 38.865 38.460 0.377 0.000 1.273 47 Y HN -0.060 nan 8.280 nan 0.000 0.546 48 Y N 2.788 123.362 120.300 0.458 0.000 2.482 48 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 48 Y C -2.062 174.022 175.900 0.307 0.000 1.091 48 Y CA -1.168 57.150 58.100 0.364 0.000 1.027 48 Y CB 1.155 39.718 38.460 0.172 0.000 1.306 48 Y HN 0.540 nan 8.280 nan 0.000 0.446 49 L N 6.048 127.134 121.223 -0.228 0.000 2.401 49 L HA 0.648 4.989 4.340 0.000 0.000 0.266 49 L C -0.938 175.609 176.870 -0.538 0.000 0.991 49 L CA -0.983 53.699 54.840 -0.263 0.000 0.818 49 L CB 2.483 44.368 42.059 -0.290 0.000 1.321 49 L HN 0.610 nan 8.230 nan 0.000 0.413 50 R N 2.956 123.336 120.500 -0.200 0.000 2.409 50 R HA 0.697 5.037 4.340 0.000 0.000 0.313 50 R C -1.698 174.548 176.300 -0.090 0.000 0.953 50 R CA -0.515 55.529 56.100 -0.093 0.000 0.849 50 R CB 1.099 31.457 30.300 0.098 0.000 1.171 50 R HN 0.573 nan 8.270 nan 0.000 0.458 51 L N 4.107 125.267 121.223 -0.106 0.000 2.329 51 L HA 0.597 4.937 4.340 0.000 0.000 0.279 51 L C 0.045 176.856 176.870 -0.098 0.000 1.014 51 L CA -0.988 53.748 54.840 -0.173 0.000 0.814 51 L CB 1.865 43.750 42.059 -0.290 0.000 1.257 51 L HN 0.414 nan 8.230 nan 0.000 0.424 52 R N 2.784 123.176 120.500 -0.180 0.000 2.360 52 R HA 0.438 4.779 4.340 0.000 0.000 0.318 52 R C -1.200 174.974 176.300 -0.211 0.000 0.950 52 R CA -0.517 55.531 56.100 -0.087 0.000 0.837 52 R CB 1.403 31.674 30.300 -0.049 0.000 1.165 52 R HN 0.325 nan 8.270 nan 0.000 0.458 53 F N 3.491 123.460 119.950 0.031 0.000 2.375 53 F HA 0.265 4.792 4.527 0.000 0.000 0.333 53 F C -0.883 174.854 175.800 -0.105 0.000 1.104 53 F CA -1.940 56.093 58.000 0.056 0.000 1.149 53 F CB 0.701 39.831 39.000 0.216 0.000 1.190 53 F HN 0.343 nan 8.300 nan 0.000 0.533 54 P HA -0.132 nan 4.420 nan 0.000 0.218 54 P C -0.168 176.573 177.300 -0.931 0.000 1.148 54 P CA 1.773 64.577 63.100 -0.494 0.000 0.822 54 P CB 0.129 31.515 31.700 -0.523 0.000 0.784 55 H N -2.581 116.223 119.070 -0.445 0.000 2.960 55 H HA 0.381 4.937 4.556 0.000 0.000 0.303 55 H C -0.454 174.796 175.328 -0.129 0.000 1.412 55 H CA -0.815 54.962 56.048 -0.452 0.000 1.227 55 H CB 0.890 30.132 29.762 -0.866 0.000 1.912 55 H HN -0.122 nan 8.280 nan 0.000 0.583 56 E N 0.617 120.889 120.200 0.121 0.000 2.283 56 E HA 0.459 4.809 4.350 0.000 0.000 0.271 56 E C -0.707 176.010 176.600 0.195 0.000 1.031 56 E CA -0.406 56.078 56.400 0.140 0.000 0.868 56 E CB 1.014 30.764 29.700 0.083 0.000 1.094 56 E HN 0.282 nan 8.360 nan 0.000 0.401 57 L N 2.555 123.832 121.223 0.089 0.000 2.341 57 L HA 0.678 5.018 4.340 0.000 0.000 0.267 57 L C -0.722 176.149 176.870 0.000 0.000 1.022 57 L CA -1.362 53.481 54.840 0.004 0.000 0.844 57 L CB 1.202 43.185 42.059 -0.127 0.000 1.436 57 L HN 0.545 nan 8.230 nan 0.000 0.483 58 I N 0.084 120.639 120.570 -0.024 0.000 2.667 58 I HA 0.267 4.437 4.170 0.000 0.000 0.288 58 I C -1.478 174.633 176.117 -0.010 0.000 1.267 58 I CA -0.153 61.141 61.300 -0.009 0.000 1.055 58 I CB 1.706 39.704 38.000 -0.004 0.000 1.294 58 I HN 0.402 nan 8.210 nan 0.000 0.429 59 D N 5.616 126.013 120.400 -0.005 0.000 2.312 59 D HA 0.501 5.141 4.640 0.000 0.000 0.252 59 D C -0.814 175.490 176.300 0.007 0.000 1.150 59 D CA 0.708 54.707 54.000 -0.001 0.000 0.870 59 D CB 0.788 41.588 40.800 0.000 0.000 1.153 59 D HN 0.646 nan 8.370 nan 0.000 0.457 60 D N 0.619 121.027 120.400 0.013 0.000 2.946 60 D HA 0.055 4.695 4.640 0.000 0.000 0.337 60 D C 0.794 177.106 176.300 0.020 0.000 1.332 60 D CA -0.553 53.458 54.000 0.018 0.000 0.935 60 D CB 0.118 40.931 40.800 0.022 0.000 1.440 60 D HN 0.242 nan 8.370 nan 0.000 0.540 61 E N 0.278 120.491 120.200 0.023 0.000 2.409 61 E HA -0.154 4.196 4.350 0.000 0.000 0.198 61 E C 1.211 177.825 176.600 0.023 0.000 1.024 61 E CA 0.753 57.165 56.400 0.020 0.000 0.861 61 E CB -0.247 29.465 29.700 0.020 0.000 0.788 61 E HN 0.484 nan 8.360 nan 0.000 0.521 62 R N 1.321 121.851 120.500 0.050 0.000 2.240 62 R HA 0.042 4.382 4.340 0.000 0.000 0.203 62 R C 0.882 177.160 176.300 -0.036 0.000 1.011 62 R CA 0.653 56.797 56.100 0.074 0.000 1.007 62 R CB 0.060 30.515 30.300 0.257 0.000 0.911 62 R HN 0.184 nan 8.270 nan 0.000 0.468 63 S N 0.904 116.585 115.700 -0.032 0.000 2.523 63 S HA 0.193 4.663 4.470 0.000 0.000 0.275 63 S C 0.182 174.730 174.600 -0.086 0.000 1.281 63 S CA -0.743 57.405 58.200 -0.087 0.000 1.050 63 S CB 1.425 64.598 63.200 -0.046 0.000 0.937 63 S HN 0.174 nan 8.310 nan 0.000 0.492 64 T N -0.967 113.514 114.554 -0.122 0.000 2.912 64 T HA 0.807 5.157 4.350 0.000 0.000 0.288 64 T C -0.547 174.127 174.700 -0.043 0.000 1.030 64 T CA -0.895 61.159 62.100 -0.076 0.000 1.020 64 T CB 1.664 70.476 68.868 -0.094 0.000 1.056 64 T HN 1.299 nan 8.240 nan 0.000 0.480 65 A N 2.400 125.218 122.820 -0.002 0.000 2.569 65 A HA 0.620 4.940 4.320 0.000 0.000 0.282 65 A C -0.523 177.098 177.584 0.061 0.000 1.165 65 A CA -0.776 51.283 52.037 0.036 0.000 0.747 65 A CB 0.929 19.969 19.000 0.067 0.000 1.215 65 A HN 0.775 nan 8.150 nan 0.000 0.431 66 Q N 0.538 120.364 119.800 0.044 0.000 2.387 66 Q HA 0.421 4.761 4.340 0.000 0.000 0.273 66 Q C -1.756 174.272 176.000 0.047 0.000 1.089 66 Q CA -0.811 55.018 55.803 0.044 0.000 0.824 66 Q CB 2.891 31.623 28.738 -0.010 0.000 1.367 66 Q HN 0.702 nan 8.270 nan 0.000 0.443 67 Y N 1.761 121.980 120.300 -0.135 0.000 2.353 67 Y HA 0.129 4.679 4.550 0.000 0.000 0.340 67 Y C -0.716 175.027 175.900 -0.262 0.000 0.972 67 Y CA -0.986 56.931 58.100 -0.305 0.000 1.157 67 Y CB 0.838 38.838 38.460 -0.768 0.000 1.157 67 Y HN 0.513 nan 8.280 nan 0.000 0.495 68 D N 3.723 123.661 120.400 -0.769 0.000 2.422 68 D HA 0.032 4.672 4.640 0.000 0.000 0.227 68 D C 0.807 176.615 176.300 -0.820 0.000 1.190 68 D CA 0.174 53.819 54.000 -0.591 0.000 0.905 68 D CB 0.767 41.331 40.800 -0.393 0.000 1.034 68 D HN 0.611 nan 8.370 nan 0.000 0.507 69 S N 3.103 118.464 115.700 -0.566 0.000 2.547 69 S HA -0.090 4.381 4.470 0.000 0.000 0.235 69 S C 1.478 175.949 174.600 -0.215 0.000 0.980 69 S CA 0.493 58.475 58.200 -0.363 0.000 0.941 69 S CB 0.063 63.205 63.200 -0.097 0.000 0.763 69 S HN 0.417 nan 8.310 nan 0.000 0.532 70 K N 0.800 121.072 120.400 -0.213 0.000 2.128 70 K HA 0.101 4.421 4.320 0.000 0.000 0.202 70 K C 1.073 177.610 176.600 -0.106 0.000 1.050 70 K CA 1.157 57.370 56.287 -0.124 0.000 0.966 70 K CB 0.043 32.482 32.500 -0.102 0.000 0.759 70 K HN 0.307 nan 8.250 nan 0.000 0.454 71 D N 0.642 120.952 120.400 -0.149 0.000 2.360 71 D HA -0.000 4.640 4.640 0.000 0.000 0.210 71 D C -0.641 175.624 176.300 -0.058 0.000 1.047 71 D CA 0.324 54.286 54.000 -0.064 0.000 0.854 71 D CB 0.571 41.346 40.800 -0.041 0.000 0.936 71 D HN 0.137 nan 8.370 nan 0.000 0.514 72 E N 0.286 120.340 120.200 -0.242 0.000 2.246 72 E HA -0.187 4.163 4.350 0.000 0.000 0.211 72 E C -0.319 176.212 176.600 -0.116 0.000 1.278 72 E CA 0.109 56.395 56.400 -0.189 0.000 0.694 72 E CB -2.063 27.697 29.700 0.099 0.000 1.166 72 E HN 0.402 nan 8.360 nan 0.000 0.370 73 C N -1.742 117.303 119.300 -0.425 0.000 2.797 73 C HA 0.727 5.187 4.460 0.000 0.000 0.306 73 C C 0.427 175.265 174.990 -0.255 0.000 1.207 73 C CA -1.269 57.536 59.018 -0.355 0.000 1.507 73 C CB 1.036 28.339 27.740 -0.727 0.000 2.028 73 C HN 0.356 nan 8.230 nan 0.000 0.475 74 I N 3.064 123.606 120.570 -0.046 0.000 2.363 74 I HA 0.173 4.344 4.170 0.000 0.000 0.292 74 I C -0.308 175.746 176.117 -0.105 0.000 1.075 74 I CA 0.312 61.636 61.300 0.039 0.000 1.333 74 I CB -0.041 38.041 38.000 0.136 0.000 1.415 74 I HN 0.704 nan 8.210 nan 0.000 0.502 75 N N 5.669 124.313 118.700 -0.094 0.000 2.414 75 N HA 0.339 5.079 4.740 0.000 0.000 0.256 75 N C -0.820 174.674 175.510 -0.026 0.000 1.029 75 N CA -0.320 52.681 53.050 -0.082 0.000 0.948 75 N CB 1.763 40.197 38.487 -0.089 0.000 1.102 75 N HN 0.297 nan 8.380 nan 0.000 0.496 76 V N 2.342 122.244 119.914 -0.019 0.000 2.398 76 V HA 0.334 4.454 4.120 0.000 0.000 0.286 76 V C 0.081 176.145 176.094 -0.050 0.000 1.026 76 V CA -0.733 61.553 62.300 -0.022 0.000 0.868 76 V CB 1.332 33.145 31.823 -0.016 0.000 0.982 76 V HN 0.566 nan 8.190 nan 0.000 0.443 77 K N 4.046 124.373 120.400 -0.123 0.000 2.307 77 K HA 0.758 5.078 4.320 0.000 0.000 0.263 77 K C -1.566 174.857 176.600 -0.296 0.000 0.973 77 K CA -0.408 55.698 56.287 -0.302 0.000 0.846 77 K CB 1.739 33.992 32.500 -0.412 0.000 1.100 77 K HN 0.512 nan 8.250 nan 0.000 0.438 78 V N 2.811 122.562 119.914 -0.271 0.000 2.656 78 V HA 0.502 4.622 4.120 0.000 0.000 0.307 78 V C -0.214 175.885 176.094 0.009 0.000 1.051 78 V CA -1.254 60.964 62.300 -0.136 0.000 0.893 78 V CB 1.587 33.307 31.823 -0.172 0.000 0.999 78 V HN 0.972 nan 8.190 nan 0.000 0.426 79 A N 3.960 126.881 122.820 0.169 0.000 2.511 79 A HA 0.357 4.677 4.320 0.000 0.000 0.242 79 A C 0.368 177.885 177.584 -0.112 0.000 1.069 79 A CA -0.024 52.062 52.037 0.082 0.000 0.763 79 A CB -0.085 18.938 19.000 0.037 0.000 1.001 79 A HN 0.841 nan 8.150 nan 0.000 0.498 80 K N 1.912 122.184 120.400 -0.213 0.000 2.355 80 K HA 0.095 4.416 4.320 0.000 0.000 0.270 80 K C 1.084 177.660 176.600 -0.040 0.000 1.003 80 K CA -0.483 55.727 56.287 -0.128 0.000 0.957 80 K CB 0.663 33.070 32.500 -0.154 0.000 0.939 80 K HN 0.697 nan 8.250 nan 0.000 0.482 81 L N 2.340 123.594 121.223 0.051 0.000 2.017 81 L HA -0.135 4.205 4.340 0.000 0.000 0.208 81 L C -0.179 176.698 176.870 0.012 0.000 1.073 81 L CA 1.848 56.705 54.840 0.028 0.000 0.745 81 L CB -0.104 41.987 42.059 0.052 0.000 0.894 81 L HN 0.689 nan 8.230 nan 0.000 0.432 82 N N 0.950 119.675 118.700 0.041 0.000 2.501 82 N HA 0.132 4.872 4.740 0.000 0.000 0.245 82 N C -0.658 174.850 175.510 -0.003 0.000 0.974 82 N CA -0.261 52.797 53.050 0.013 0.000 0.941 82 N CB 1.233 39.728 38.487 0.013 0.000 1.122 82 N HN 0.052 nan 8.380 nan 0.000 0.507 83 K N 1.800 122.172 120.400 -0.046 0.000 2.524 83 K HA -0.121 4.199 4.320 0.000 0.000 0.279 83 K C 0.005 176.585 176.600 -0.034 0.000 0.993 83 K CA 0.641 56.883 56.287 -0.076 0.000 1.030 83 K CB 0.134 32.579 32.500 -0.092 0.000 0.891 83 K HN 0.660 nan 8.250 nan 0.000 0.488 84 N N 0.702 119.385 118.700 -0.028 0.000 2.965 84 N HA -0.215 4.525 4.740 0.000 0.000 0.232 84 N C -0.987 174.559 175.510 0.059 0.000 0.913 84 N CA 1.153 54.211 53.050 0.013 0.000 0.981 84 N CB -0.776 37.711 38.487 0.001 0.000 1.077 84 N HN 0.722 nan 8.380 nan 0.000 0.589 85 E N 0.560 120.806 120.200 0.078 0.000 2.324 85 E HA 0.032 4.382 4.350 0.000 0.000 0.271 85 E C -0.648 176.107 176.600 0.257 0.000 1.028 85 E CA -0.478 55.980 56.400 0.096 0.000 0.890 85 E CB 0.358 30.076 29.700 0.030 0.000 1.004 85 E HN 0.205 nan 8.360 nan 0.000 0.431 86 Y N 5.811 126.154 120.300 0.072 0.000 2.393 86 Y HA 0.186 4.736 4.550 0.000 0.000 0.338 86 Y C -1.200 174.861 175.900 0.269 0.000 1.029 86 Y CA -0.567 57.636 58.100 0.171 0.000 1.239 86 Y CB 0.135 38.648 38.460 0.088 0.000 1.170 86 Y HN 0.365 nan 8.280 nan 0.000 0.515 87 F N 5.716 125.407 119.950 -0.431 0.000 2.420 87 F HA 0.228 4.755 4.527 0.000 0.000 0.352 87 F C 0.333 175.670 175.800 -0.773 0.000 1.108 87 F CA -1.180 56.651 58.000 -0.282 0.000 1.162 87 F CB 0.651 39.638 39.000 -0.022 0.000 1.118 87 F HN 0.465 nan 8.300 nan 0.000 0.510 88 E N 2.524 122.541 120.200 -0.305 0.000 2.289 88 E HA 0.161 4.512 4.350 0.000 0.000 0.278 88 E C -0.644 175.934 176.600 -0.036 0.000 1.032 88 E CA -0.318 55.952 56.400 -0.217 0.000 0.854 88 E CB 0.945 30.666 29.700 0.036 0.000 1.046 88 E HN 0.613 nan 8.360 nan 0.000 0.409 89 D N 2.051 122.471 120.400 0.033 0.000 2.809 89 D HA -0.148 4.492 4.640 0.000 0.000 0.234 89 D C 0.616 176.952 176.300 0.060 0.000 1.111 89 D CA 0.431 54.470 54.000 0.065 0.000 0.726 89 D CB -1.572 39.256 40.800 0.047 0.000 1.089 89 D HN 0.552 nan 8.370 nan 0.000 0.436 90 L N 0.167 121.439 121.223 0.082 0.000 2.478 90 L HA -0.051 4.289 4.340 0.000 0.000 0.223 90 L C 2.133 179.049 176.870 0.077 0.000 1.140 90 L CA 0.946 55.847 54.840 0.102 0.000 0.842 90 L CB -0.157 41.989 42.059 0.144 0.000 0.953 90 L HN 0.121 nan 8.230 nan 0.000 0.452 91 D N 0.406 120.848 120.400 0.069 0.000 2.355 91 D HA -0.081 4.559 4.640 0.000 0.000 0.218 91 D C 0.993 177.300 176.300 0.012 0.000 1.004 91 D CA 0.460 54.486 54.000 0.044 0.000 0.880 91 D CB 0.194 41.027 40.800 0.056 0.000 0.911 91 D HN 0.331 nan 8.370 nan 0.000 0.528 92 L N 1.016 122.247 121.223 0.014 0.000 2.843 92 L HA 0.256 4.596 4.340 0.000 0.000 0.234 92 L C -1.739 175.116 176.870 -0.026 0.000 1.264 92 L CA -1.609 53.225 54.840 -0.009 0.000 1.052 92 L CB 1.385 43.448 42.059 0.007 0.000 1.372 92 L HN -0.252 nan 8.230 nan 0.000 0.466 93 P HA -0.208 nan 4.420 nan 0.000 0.215 93 P C 1.757 179.026 177.300 -0.052 0.000 1.153 93 P CA 1.304 64.339 63.100 -0.107 0.000 0.853 93 P CB 0.203 31.658 31.700 -0.408 0.000 0.788 94 T N -0.845 113.647 114.554 -0.104 0.000 2.929 94 T HA -0.133 4.217 4.350 0.000 0.000 0.271 94 T C 1.601 176.329 174.700 0.046 0.000 1.085 94 T CA 1.091 63.191 62.100 -0.001 0.000 1.125 94 T CB -0.743 68.104 68.868 -0.035 0.000 0.874 94 T HN -0.024 nan 8.240 nan 0.000 0.494 95 K N 0.613 121.022 120.400 0.016 0.000 2.442 95 K HA 0.038 4.359 4.320 0.000 0.000 0.198 95 K C 1.694 178.291 176.600 -0.004 0.000 1.044 95 K CA 0.530 56.820 56.287 0.006 0.000 0.948 95 K CB -0.351 32.147 32.500 -0.003 0.000 0.762 95 K HN 0.386 nan 8.250 nan 0.000 0.472 96 L N 0.478 121.706 121.223 0.009 0.000 2.554 96 L HA 0.072 4.412 4.340 0.000 0.000 0.226 96 L C 1.055 177.905 176.870 -0.034 0.000 1.137 96 L CA 0.494 55.297 54.840 -0.063 0.000 0.863 96 L CB -0.303 41.669 42.059 -0.145 0.000 0.985 96 L HN 0.001 nan 8.230 nan 0.000 0.451 97 L N 0.000 121.247 121.223 0.040 0.000 2.949 97 L HA 0.000 4.340 4.340 0.000 0.000 0.249 97 L CA 0.000 54.868 54.840 0.047 0.000 0.813 97 L CB 0.000 42.120 42.059 0.102 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502