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 1rk1_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 1 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 2 Q N 5.912 125.769 119.800 0.096 0.000 2.325 2 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 2 Q C -1.410 174.701 176.000 0.185 0.000 1.020 2 Q CA -0.689 55.222 55.803 0.179 0.000 0.785 2 Q CB 2.303 31.125 28.738 0.139 0.000 1.259 2 Q HN 0.536 nan 8.270 nan 0.000 0.452 3 K N 2.252 122.809 120.400 0.262 0.000 2.397 3 K HA 0.409 4.729 4.320 -0.000 0.000 0.253 3 K C -1.020 175.693 176.600 0.188 0.000 0.932 3 K CA -0.762 55.642 56.287 0.196 0.000 0.795 3 K CB 2.140 34.748 32.500 0.179 0.000 1.159 3 K HN 0.472 nan 8.250 nan 0.000 0.424 4 T N 4.886 119.511 114.554 0.118 0.000 2.870 4 T HA 0.141 4.491 4.350 -0.000 0.000 0.300 4 T C -2.140 172.554 174.700 -0.011 0.000 0.989 4 T CA -1.064 61.074 62.100 0.064 0.000 1.139 4 T CB 0.312 69.213 68.868 0.055 0.000 0.920 4 T HN 0.368 nan 8.240 nan 0.000 0.537 5 P HA 0.095 nan 4.420 nan 0.000 0.271 5 P C -0.677 176.557 177.300 -0.110 0.000 1.216 5 P CA -0.507 62.505 63.100 -0.147 0.000 0.776 5 P CB 0.687 32.123 31.700 -0.441 0.000 0.881 6 Q N 2.439 122.177 119.800 -0.102 0.000 2.256 6 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 6 Q C 0.019 175.964 176.000 -0.091 0.000 0.916 6 Q CA -0.375 55.379 55.803 -0.082 0.000 0.932 6 Q CB 1.351 30.037 28.738 -0.087 0.000 1.207 6 Q HN 0.493 nan 8.270 nan 0.000 0.426 7 I N 2.479 123.021 120.570 -0.046 0.000 2.382 7 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 7 I C -0.175 175.975 176.117 0.056 0.000 1.002 7 I CA -0.488 60.798 61.300 -0.023 0.000 1.135 7 I CB 1.298 39.268 38.000 -0.049 0.000 1.288 7 I HN 0.287 nan 8.210 nan 0.000 0.448 8 Q N 5.264 125.146 119.800 0.136 0.000 2.333 8 Q HA 0.640 4.980 4.340 -0.000 0.000 0.267 8 Q C -1.230 174.959 176.000 0.316 0.000 1.012 8 Q CA -0.749 55.209 55.803 0.258 0.000 0.824 8 Q CB 3.448 32.386 28.738 0.333 0.000 1.290 8 Q HN 0.420 nan 8.270 nan 0.000 0.449 9 V N 3.889 123.986 119.914 0.304 0.000 2.487 9 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 9 V C -1.155 175.144 176.094 0.342 0.000 1.028 9 V CA -0.721 61.676 62.300 0.161 0.000 0.860 9 V CB 0.462 32.362 31.823 0.128 0.000 0.991 9 V HN 0.739 nan 8.190 nan 0.000 0.427 10 Y N 1.622 121.941 120.300 0.030 0.000 2.641 10 Y HA 0.763 5.312 4.550 -0.000 0.000 0.333 10 Y C -0.288 175.553 175.900 -0.099 0.000 1.174 10 Y CA -1.231 56.923 58.100 0.091 0.000 1.057 10 Y CB 0.965 39.492 38.460 0.111 0.000 1.322 10 Y HN 0.562 nan 8.280 nan 0.000 0.457 11 S N 0.724 116.506 115.700 0.138 0.000 2.687 11 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 11 S C 0.767 175.441 174.600 0.123 0.000 1.170 11 S CA -0.456 57.764 58.200 0.034 0.000 1.008 11 S CB 2.162 65.500 63.200 0.230 0.000 1.026 11 S HN 0.983 nan 8.310 nan 0.000 0.541 12 R N 0.826 121.329 120.500 0.005 0.000 2.066 12 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 12 R C 0.310 176.466 176.300 -0.239 0.000 1.131 12 R CA 1.539 57.545 56.100 -0.156 0.000 0.955 12 R CB -0.477 29.631 30.300 -0.320 0.000 0.851 12 R HN 0.824 nan 8.270 nan 0.000 0.432 13 H N -0.649 118.479 119.070 0.096 0.000 2.670 13 H HA 0.381 4.937 4.556 -0.000 0.000 0.361 13 H C -2.288 173.116 175.328 0.127 0.000 1.169 13 H CA -2.784 53.314 56.048 0.083 0.000 1.198 13 H CB 1.172 30.959 29.762 0.041 0.000 1.700 13 H HN -0.004 nan 8.280 nan 0.000 0.542 14 P HA -0.005 nan 4.420 nan 0.000 0.264 14 P C -2.299 175.128 177.300 0.211 0.000 1.193 14 P CA -0.727 62.494 63.100 0.201 0.000 0.763 14 P CB -0.140 31.641 31.700 0.134 0.000 0.810 15 P HA 0.050 nan 4.420 nan 0.000 0.267 15 P C -0.621 176.765 177.300 0.143 0.000 1.209 15 P CA 0.569 63.832 63.100 0.272 0.000 0.763 15 P CB 0.816 32.794 31.700 0.463 0.000 0.816 16 E N 2.491 122.741 120.200 0.083 0.000 2.244 16 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 16 E C -0.414 176.196 176.600 0.018 0.000 0.884 16 E CA -0.860 55.563 56.400 0.038 0.000 0.777 16 E CB 1.076 30.779 29.700 0.006 0.000 1.197 16 E HN 0.400 nan 8.360 nan 0.000 0.416 17 N N 1.142 119.864 118.700 0.036 0.000 2.356 17 N HA -0.022 4.718 4.740 -0.000 0.000 0.252 17 N C 1.101 176.611 175.510 0.000 0.000 1.241 17 N CA 1.516 54.586 53.050 0.033 0.000 0.861 17 N CB 0.948 39.462 38.487 0.045 0.000 1.075 17 N HN 0.935 nan 8.380 nan 0.000 0.461 18 G N 0.282 109.074 108.800 -0.013 0.000 2.205 18 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 18 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 18 G C 0.212 175.081 174.900 -0.052 0.000 0.980 18 G CA 0.800 45.885 45.100 -0.025 0.000 0.632 18 G HN 0.650 nan 8.290 nan 0.000 0.533 19 K N 1.452 121.806 120.400 -0.078 0.000 2.235 19 K HA 0.658 4.978 4.320 -0.000 0.000 0.266 19 K C -2.478 174.030 176.600 -0.154 0.000 0.980 19 K CA -2.649 53.580 56.287 -0.097 0.000 0.849 19 K CB 1.388 33.836 32.500 -0.086 0.000 1.098 19 K HN -0.002 nan 8.250 nan 0.000 0.445 20 P HA 0.044 nan 4.420 nan 0.000 0.265 20 P C -0.873 176.338 177.300 -0.148 0.000 1.187 20 P CA 0.148 63.160 63.100 -0.148 0.000 0.766 20 P CB 0.523 32.179 31.700 -0.074 0.000 0.820 21 N N 1.899 120.469 118.700 -0.217 0.000 3.344 21 N HA 0.519 5.259 4.740 -0.000 0.000 0.296 21 N C -1.665 173.896 175.510 0.085 0.000 1.571 21 N CA -0.506 52.497 53.050 -0.078 0.000 0.844 21 N CB 1.226 39.527 38.487 -0.310 0.000 1.718 21 N HN 0.108 nan 8.380 nan 0.000 0.589 22 I N 1.641 122.351 120.570 0.233 0.000 2.534 22 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 22 I C -1.005 175.131 176.117 0.032 0.000 1.077 22 I CA -0.785 60.624 61.300 0.182 0.000 1.051 22 I CB 2.358 40.366 38.000 0.013 0.000 1.234 22 I HN 0.318 nan 8.210 nan 0.000 0.425 23 L N 7.488 128.491 121.223 -0.367 0.000 2.295 23 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 23 L C -0.687 175.842 176.870 -0.568 0.000 1.035 23 L CA 0.066 54.376 54.840 -0.883 0.000 0.806 23 L CB 0.942 41.982 42.059 -1.698 0.000 1.214 23 L HN 0.501 nan 8.230 nan 0.000 0.426 24 N N 3.356 121.661 118.700 -0.658 0.000 2.272 24 N HA 0.415 5.155 4.740 -0.000 0.000 0.305 24 N C -1.606 173.552 175.510 -0.586 0.000 1.103 24 N CA -0.392 52.279 53.050 -0.631 0.000 0.791 24 N CB 2.118 40.003 38.487 -1.004 0.000 1.356 24 N HN 0.593 nan 8.380 nan 0.000 0.486 25 c N 3.356 121.779 118.600 -0.295 0.000 2.455 25 c HA 0.364 4.934 4.570 -0.000 0.000 0.321 25 c C -1.053 173.078 174.090 0.067 0.000 1.102 25 c CA -0.677 55.577 56.329 -0.125 0.000 1.413 25 c CB -1.380 41.065 42.510 -0.108 0.000 1.952 25 c HN 0.656 nan 8.230 nan 0.000 0.428 26 Y N 5.459 125.769 120.300 0.017 0.000 2.367 26 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 26 Y C -0.256 175.685 175.900 0.069 0.000 0.979 26 Y CA -0.407 57.763 58.100 0.116 0.000 1.161 26 Y CB 1.176 39.805 38.460 0.282 0.000 1.155 26 Y HN 0.519 nan 8.280 nan 0.000 0.503 27 V N 6.818 126.702 119.914 -0.050 0.000 2.350 27 V HA 0.486 4.606 4.120 -0.000 0.000 0.276 27 V C 0.063 176.025 176.094 -0.220 0.000 1.028 27 V CA -0.322 61.878 62.300 -0.166 0.000 0.860 27 V CB 1.074 32.764 31.823 -0.221 0.000 0.990 27 V HN 0.876 nan 8.190 nan 0.000 0.453 28 T N 1.071 115.430 114.554 -0.324 0.000 2.887 28 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 28 T C -0.172 174.312 174.700 -0.360 0.000 1.087 28 T CA -0.654 61.059 62.100 -0.646 0.000 1.009 28 T CB 1.729 69.881 68.868 -1.194 0.000 1.203 28 T HN 0.555 nan 8.240 nan 0.000 0.518 29 Q N -0.074 119.349 119.800 -0.629 0.000 2.475 29 Q HA -0.159 4.181 4.340 -0.000 0.000 0.280 29 Q C -0.787 175.238 176.000 0.042 0.000 1.234 29 Q CA 0.712 56.406 55.803 -0.182 0.000 0.873 29 Q CB -2.154 26.512 28.738 -0.120 0.000 1.256 29 Q HN 0.681 nan 8.270 nan 0.000 0.475 30 F N -2.423 117.490 119.950 -0.062 0.000 2.523 30 F HA 0.898 5.425 4.527 0.000 0.000 0.329 30 F C -0.032 175.892 175.800 0.207 0.000 1.061 30 F CA -1.142 56.816 58.000 -0.070 0.000 0.967 30 F CB 1.486 40.224 39.000 -0.435 0.000 1.218 30 F HN 0.017 nan 8.300 nan 0.000 0.480 31 H N 1.048 120.309 119.070 0.319 0.000 3.140 31 H HA 0.306 4.861 4.556 -0.000 0.000 0.336 31 H C -3.091 172.489 175.328 0.420 0.000 1.142 31 H CA -1.415 54.842 56.048 0.348 0.000 1.308 31 H CB 3.089 33.003 29.762 0.253 0.000 1.970 31 H HN 0.508 nan 8.280 nan 0.000 0.521 32 P HA 0.093 nan 4.420 nan 0.000 0.274 32 P C -2.155 175.147 177.300 0.005 0.000 1.260 32 P CA -0.952 62.251 63.100 0.172 0.000 0.793 32 P CB 0.868 32.654 31.700 0.143 0.000 1.048 33 P HA -0.145 nan 4.420 nan 0.000 0.221 33 P C 0.799 178.066 177.300 -0.056 0.000 1.150 33 P CA 1.192 63.866 63.100 -0.711 0.000 0.800 33 P CB -0.352 30.595 31.700 -1.255 0.000 0.787 34 H N 0.588 119.611 119.070 -0.077 0.000 3.070 34 H HA 0.238 4.794 4.556 -0.000 0.000 0.313 34 H C -0.344 175.022 175.328 0.064 0.000 0.997 34 H CA 0.353 56.385 56.048 -0.026 0.000 1.438 34 H CB 0.030 29.756 29.762 -0.059 0.000 1.455 34 H HN 0.042 nan 8.280 nan 0.000 0.575 35 I N 4.069 124.427 120.570 -0.353 0.000 2.882 35 I HA 0.143 4.313 4.170 -0.000 0.000 0.298 35 I C -1.535 174.380 176.117 -0.336 0.000 1.462 35 I CA -0.569 60.534 61.300 -0.327 0.000 1.000 35 I CB 2.348 40.154 38.000 -0.324 0.000 1.340 35 I HN 0.655 nan 8.210 nan 0.000 0.462 36 E N 6.559 126.587 120.200 -0.285 0.000 2.199 36 E HA 0.605 4.955 4.350 -0.000 0.000 0.265 36 E C -1.391 175.106 176.600 -0.171 0.000 0.882 36 E CA -0.533 55.749 56.400 -0.197 0.000 0.759 36 E CB 2.635 32.235 29.700 -0.167 0.000 1.148 36 E HN 0.341 nan 8.360 nan 0.000 0.412 37 I N 2.492 122.979 120.570 -0.138 0.000 2.466 37 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 37 I C -0.615 175.443 176.117 -0.098 0.000 1.026 37 I CA -0.603 60.620 61.300 -0.128 0.000 1.078 37 I CB 1.961 39.886 38.000 -0.125 0.000 1.249 37 I HN 0.394 nan 8.210 nan 0.000 0.429 38 Q N 6.626 126.368 119.800 -0.098 0.000 2.331 38 Q HA 0.606 4.946 4.340 -0.000 0.000 0.272 38 Q C -1.667 174.279 176.000 -0.089 0.000 1.062 38 Q CA -0.782 54.971 55.803 -0.083 0.000 0.806 38 Q CB 2.681 31.376 28.738 -0.072 0.000 1.312 38 Q HN 0.611 nan 8.270 nan 0.000 0.431 39 M N 3.937 123.489 119.600 -0.080 0.000 2.363 39 M HA 0.503 4.983 4.480 -0.000 0.000 0.343 39 M C -1.099 175.176 176.300 -0.041 0.000 1.165 39 M CA -0.616 54.637 55.300 -0.079 0.000 1.046 39 M CB 1.280 33.819 32.600 -0.101 0.000 1.648 39 M HN 0.470 nan 8.290 nan 0.000 0.452 40 L N 2.456 123.666 121.223 -0.022 0.000 2.381 40 L HA 0.588 4.928 4.340 -0.000 0.000 0.268 40 L C -0.503 176.369 176.870 0.004 0.000 0.997 40 L CA -0.703 54.132 54.840 -0.009 0.000 0.818 40 L CB 2.169 44.208 42.059 -0.034 0.000 1.310 40 L HN 0.600 nan 8.230 nan 0.000 0.416 41 K N 2.908 123.274 120.400 -0.057 0.000 2.394 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.260 41 K C -0.422 176.065 176.600 -0.188 0.000 0.967 41 K CA -0.464 55.658 56.287 -0.274 0.000 0.855 41 K CB 0.679 33.081 32.500 -0.164 0.000 1.101 41 K HN 0.666 nan 8.250 nan 0.000 0.433 42 N N 3.226 121.803 118.700 -0.206 0.000 2.727 42 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 42 N C 0.526 176.022 175.510 -0.024 0.000 1.048 42 N CA 1.459 54.458 53.050 -0.086 0.000 0.714 42 N CB -1.247 37.189 38.487 -0.085 0.000 0.959 42 N HN 1.113 nan 8.380 nan 0.000 0.544 43 G N -1.026 107.780 108.800 0.010 0.000 2.184 43 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.264 43 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.264 43 G C 0.030 174.931 174.900 0.002 0.000 0.975 43 G CA 0.988 46.105 45.100 0.028 0.000 0.642 43 G HN 0.656 nan 8.290 nan 0.000 0.536 44 K N 0.694 121.085 120.400 -0.014 0.000 2.206 44 K HA 0.490 4.810 4.320 -0.000 0.000 0.264 44 K C 0.507 177.099 176.600 -0.013 0.000 0.967 44 K CA -0.857 55.422 56.287 -0.012 0.000 0.844 44 K CB 0.784 33.277 32.500 -0.012 0.000 1.099 44 K HN 0.153 nan 8.250 nan 0.000 0.441 45 K N 4.975 125.368 120.400 -0.013 0.000 2.484 45 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 45 K C -0.441 176.155 176.600 -0.007 0.000 1.013 45 K CA -0.006 56.272 56.287 -0.015 0.000 1.029 45 K CB 0.328 32.816 32.500 -0.019 0.000 0.902 45 K HN 0.523 nan 8.250 nan 0.000 0.481 46 I N 8.209 128.776 120.570 -0.005 0.000 2.416 46 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 46 I C -1.026 175.084 176.117 -0.011 0.000 1.051 46 I CA -1.811 59.492 61.300 0.006 0.000 1.375 46 I CB 1.330 39.339 38.000 0.015 0.000 1.407 46 I HN 0.729 nan 8.210 nan 0.000 0.516 47 P HA -0.125 nan 4.420 nan 0.000 0.217 47 P C 0.576 177.862 177.300 -0.024 0.000 1.154 47 P CA 0.894 63.986 63.100 -0.013 0.000 0.841 47 P CB 0.258 31.956 31.700 -0.004 0.000 0.790 48 K N 1.363 121.751 120.400 -0.021 0.000 2.307 48 K HA 0.301 4.621 4.320 -0.000 0.000 0.240 48 K C -0.986 175.572 176.600 -0.070 0.000 1.214 48 K CA -0.193 56.073 56.287 -0.035 0.000 1.149 48 K CB -0.368 32.122 32.500 -0.017 0.000 1.668 48 K HN -0.120 nan 8.250 nan 0.000 0.314 49 V N 3.378 123.238 119.914 -0.090 0.000 2.384 49 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 49 V C -0.392 175.591 176.094 -0.185 0.000 1.020 49 V CA -0.854 61.360 62.300 -0.143 0.000 0.850 49 V CB 1.538 33.291 31.823 -0.117 0.000 0.987 49 V HN 0.548 nan 8.190 nan 0.000 0.436 50 E N 5.058 125.056 120.200 -0.337 0.000 2.197 50 E HA 0.510 4.860 4.350 -0.000 0.000 0.281 50 E C -0.814 175.590 176.600 -0.326 0.000 0.995 50 E CA -0.753 55.428 56.400 -0.366 0.000 0.808 50 E CB 1.407 30.784 29.700 -0.537 0.000 1.093 50 E HN 0.407 nan 8.360 nan 0.000 0.394 51 M N 2.410 121.935 119.600 -0.126 0.000 2.209 51 M HA 0.351 4.831 4.480 -0.000 0.000 0.355 51 M C -0.112 176.220 176.300 0.053 0.000 1.171 51 M CA -0.365 54.924 55.300 -0.019 0.000 1.069 51 M CB 0.707 33.313 32.600 0.009 0.000 1.622 51 M HN 0.677 nan 8.290 nan 0.000 0.459 52 S N 0.634 116.415 115.700 0.134 0.000 2.727 52 S HA 0.494 4.964 4.470 -0.000 0.000 0.278 52 S C -0.758 173.948 174.600 0.176 0.000 1.186 52 S CA -0.849 57.445 58.200 0.157 0.000 0.836 52 S CB 1.533 64.858 63.200 0.209 0.000 1.186 52 S HN 0.775 nan 8.310 nan 0.000 0.499 53 D N 0.259 120.740 120.400 0.136 0.000 2.708 53 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 53 D C -0.240 176.177 176.300 0.196 0.000 1.146 53 D CA 0.939 55.023 54.000 0.139 0.000 0.662 53 D CB -0.862 40.021 40.800 0.139 0.000 1.059 53 D HN 0.670 nan 8.370 nan 0.000 0.428 54 M N 1.021 120.718 119.600 0.162 0.000 2.217 54 M HA 0.183 4.663 4.480 -0.000 0.000 0.354 54 M C 0.413 176.758 176.300 0.074 0.000 1.225 54 M CA 0.536 55.951 55.300 0.192 0.000 1.137 54 M CB 0.837 33.559 32.600 0.204 0.000 1.576 54 M HN 0.244 nan 8.290 nan 0.000 0.461 55 S N 3.980 119.720 115.700 0.066 0.000 2.703 55 S HA 0.772 5.242 4.470 -0.000 0.000 0.273 55 S C -1.403 173.092 174.600 -0.175 0.000 1.178 55 S CA -0.954 57.092 58.200 -0.257 0.000 0.838 55 S CB 1.259 64.306 63.200 -0.256 0.000 1.178 55 S HN 0.657 nan 8.310 nan 0.000 0.494 56 F N 0.801 120.614 119.950 -0.228 0.000 2.588 56 F HA 0.851 5.378 4.527 -0.000 0.000 0.314 56 F C 0.518 176.068 175.800 -0.417 0.000 1.069 56 F CA -0.718 57.084 58.000 -0.330 0.000 0.931 56 F CB 1.351 40.120 39.000 -0.386 0.000 1.260 56 F HN 0.860 nan 8.300 nan 0.000 0.465 57 S N 0.293 115.867 115.700 -0.210 0.000 2.646 57 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 57 S C 0.873 175.268 174.600 -0.341 0.000 1.168 57 S CA -0.748 57.263 58.200 -0.314 0.000 1.013 57 S CB 0.953 64.032 63.200 -0.202 0.000 1.098 57 S HN 0.703 nan 8.310 nan 0.000 0.544 58 K N 0.861 121.066 120.400 -0.325 0.000 2.103 58 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 58 K C 1.102 177.382 176.600 -0.533 0.000 1.048 58 K CA 1.788 57.828 56.287 -0.412 0.000 0.930 58 K CB -0.497 31.860 32.500 -0.240 0.000 0.716 58 K HN 0.809 nan 8.250 nan 0.000 0.444 59 D N -1.383 118.843 120.400 -0.290 0.000 2.319 59 D HA -0.116 4.524 4.640 -0.000 0.000 0.230 59 D C -0.252 176.044 176.300 -0.007 0.000 1.094 59 D CA -0.104 53.812 54.000 -0.141 0.000 0.856 59 D CB -0.530 40.269 40.800 -0.002 0.000 0.915 59 D HN 0.388 nan 8.370 nan 0.000 0.517 60 W N 0.137 121.410 121.300 -0.045 0.000 2.062 60 W HA -0.294 4.366 4.660 -0.000 0.000 0.257 60 W C 0.398 176.837 176.519 -0.135 0.000 1.024 60 W CA 0.498 57.754 57.345 -0.148 0.000 0.471 60 W CB -2.544 26.805 29.460 -0.186 0.000 2.039 60 W HN 0.200 nan 8.180 nan 0.000 1.321 61 S N 0.460 116.262 115.700 0.171 0.000 2.572 61 S HA 0.509 4.979 4.470 -0.000 0.000 0.279 61 S C -0.157 174.468 174.600 0.041 0.000 1.341 61 S CA -0.576 57.740 58.200 0.194 0.000 1.043 61 S CB 0.737 64.053 63.200 0.193 0.000 0.887 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.337 121.127 119.950 -0.268 0.000 2.382 62 F HA 0.508 5.035 4.527 0.000 0.000 0.331 62 F C 0.001 175.619 175.800 -0.303 0.000 1.121 62 F CA -0.315 57.448 58.000 -0.396 0.000 1.183 62 F CB 0.573 38.963 39.000 -1.018 0.000 1.207 62 F HN 0.517 nan 8.300 nan 0.000 0.555 63 Y N 2.596 122.880 120.300 -0.026 0.000 2.457 63 Y HA 0.698 5.248 4.550 0.000 0.000 0.343 63 Y C -0.467 175.546 175.900 0.190 0.000 0.994 63 Y CA -1.422 56.690 58.100 0.021 0.000 1.031 63 Y CB 2.057 40.492 38.460 -0.042 0.000 1.246 63 Y HN 0.444 nan 8.280 nan 0.000 0.449 64 I N 3.383 124.154 120.570 0.336 0.000 2.787 64 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 64 I C -2.198 174.157 176.117 0.396 0.000 1.365 64 I CA -0.945 60.578 61.300 0.371 0.000 1.029 64 I CB 1.948 40.152 38.000 0.341 0.000 1.313 64 I HN 0.554 nan 8.210 nan 0.000 0.431 65 L N 7.089 128.551 121.223 0.398 0.000 2.322 65 L HA 0.897 5.237 4.340 -0.000 0.000 0.281 65 L C -0.720 176.272 176.870 0.203 0.000 1.014 65 L CA -0.014 55.038 54.840 0.353 0.000 0.815 65 L CB 1.558 43.781 42.059 0.274 0.000 1.247 65 L HN 0.628 nan 8.230 nan 0.000 0.421 66 A N 3.484 126.375 122.820 0.117 0.000 2.331 66 A HA 0.788 5.108 4.320 -0.000 0.000 0.320 66 A C -1.332 176.250 177.584 -0.003 0.000 1.138 66 A CA -0.313 51.726 52.037 0.003 0.000 0.790 66 A CB 0.448 19.419 19.000 -0.047 0.000 1.206 66 A HN 1.012 nan 8.150 nan 0.000 0.470 67 H N -1.140 117.863 119.070 -0.111 0.000 3.016 67 H HA 0.884 5.440 4.556 -0.000 0.000 0.362 67 H C -0.736 174.510 175.328 -0.136 0.000 1.233 67 H CA -0.279 55.669 56.048 -0.166 0.000 1.124 67 H CB 1.807 31.475 29.762 -0.156 0.000 1.850 67 H HN 0.610 nan 8.280 nan 0.000 0.549 68 T N 0.190 114.705 114.554 -0.065 0.000 2.885 68 T HA 0.251 4.601 4.350 -0.000 0.000 0.322 68 T C -1.340 173.364 174.700 0.006 0.000 1.387 68 T CA -0.851 61.207 62.100 -0.069 0.000 1.041 68 T CB 1.502 70.300 68.868 -0.116 0.000 1.287 68 T HN 0.757 nan 8.240 nan 0.000 0.491 69 E N 1.900 122.137 120.200 0.060 0.000 2.366 69 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 69 E C -0.773 175.947 176.600 0.201 0.000 1.051 69 E CA -0.338 56.135 56.400 0.122 0.000 0.884 69 E CB 0.739 30.484 29.700 0.075 0.000 1.006 69 E HN 0.463 nan 8.360 nan 0.000 0.417 70 F N -1.726 118.153 119.950 -0.119 0.000 2.703 70 F HA 0.382 4.909 4.527 -0.000 0.000 0.308 70 F C -1.395 174.354 175.800 -0.085 0.000 1.126 70 F CA -1.079 56.845 58.000 -0.127 0.000 0.959 70 F CB 1.151 39.954 39.000 -0.329 0.000 1.297 70 F HN 0.094 nan 8.300 nan 0.000 0.441 71 T N 4.631 119.014 114.554 -0.285 0.000 2.893 71 T HA 0.451 4.801 4.350 -0.000 0.000 0.324 71 T C -2.776 171.794 174.700 -0.217 0.000 1.082 71 T CA -1.125 60.770 62.100 -0.342 0.000 0.983 71 T CB 1.140 69.940 68.868 -0.113 0.000 1.005 71 T HN 0.505 nan 8.240 nan 0.000 0.475 72 P HA 0.218 nan 4.420 nan 0.000 0.269 72 P C -0.168 177.219 177.300 0.145 0.000 1.209 72 P CA -0.133 63.026 63.100 0.099 0.000 0.776 72 P CB 0.744 32.561 31.700 0.196 0.000 0.876 73 T N -2.040 112.657 114.554 0.239 0.000 2.858 73 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 73 T C 0.961 175.758 174.700 0.161 0.000 1.052 73 T CA -0.474 61.718 62.100 0.153 0.000 1.009 73 T CB 1.615 70.560 68.868 0.129 0.000 1.241 73 T HN 0.238 nan 8.240 nan 0.000 0.542 74 E N 0.194 120.455 120.200 0.102 0.000 2.152 74 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 74 E C 2.123 178.770 176.600 0.079 0.000 0.983 74 E CA 2.003 58.450 56.400 0.080 0.000 0.818 74 E CB -0.459 29.269 29.700 0.047 0.000 0.758 74 E HN 0.843 nan 8.360 nan 0.000 0.467 75 T N -2.040 112.561 114.554 0.078 0.000 3.044 75 T HA 0.033 4.383 4.350 -0.000 0.000 0.255 75 T C 0.358 175.100 174.700 0.070 0.000 1.073 75 T CA -0.097 62.039 62.100 0.059 0.000 1.125 75 T CB -0.152 68.739 68.868 0.037 0.000 0.908 75 T HN -0.129 nan 8.240 nan 0.000 0.480 76 D N 3.582 124.048 120.400 0.112 0.000 2.425 76 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 76 D C 0.326 176.693 176.300 0.111 0.000 1.147 76 D CA 0.535 54.576 54.000 0.068 0.000 0.879 76 D CB 1.373 42.242 40.800 0.115 0.000 1.179 76 D HN 0.589 nan 8.370 nan 0.000 0.456 77 T N -0.226 114.302 114.554 -0.043 0.000 2.856 77 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 77 T C -0.651 174.003 174.700 -0.077 0.000 1.008 77 T CA -0.770 61.392 62.100 0.104 0.000 0.997 77 T CB 0.926 69.856 68.868 0.102 0.000 0.992 77 T HN 0.181 nan 8.240 nan 0.000 0.454 78 Y N 0.323 120.836 120.300 0.354 0.000 2.536 78 Y HA 0.778 5.328 4.550 0.000 0.000 0.347 78 Y C 0.277 176.282 175.900 0.175 0.000 1.000 78 Y CA -0.897 57.315 58.100 0.188 0.000 1.051 78 Y CB 2.430 40.889 38.460 -0.002 0.000 1.259 78 Y HN 1.196 nan 8.280 nan 0.000 0.468 79 A N 0.445 123.335 122.820 0.117 0.000 2.602 79 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 79 A C -1.902 175.590 177.584 -0.154 0.000 1.114 79 A CA -0.740 51.202 52.037 -0.158 0.000 0.683 79 A CB 1.266 19.861 19.000 -0.675 0.000 1.281 79 A HN 0.831 nan 8.150 nan 0.000 0.416 80 c N 0.712 119.191 118.600 -0.201 0.000 2.396 80 c HA 0.827 5.397 4.570 -0.000 0.000 0.321 80 c C -0.169 173.817 174.090 -0.173 0.000 1.233 80 c CA -0.443 55.794 56.329 -0.155 0.000 1.440 80 c CB 0.403 42.840 42.510 -0.121 0.000 2.110 80 c HN 0.877 nan 8.230 nan 0.000 0.473 81 R N 4.723 125.136 120.500 -0.146 0.000 2.437 81 R HA 0.778 5.118 4.340 -0.000 0.000 0.310 81 R C -1.612 174.615 176.300 -0.122 0.000 0.955 81 R CA -0.326 55.695 56.100 -0.132 0.000 0.851 81 R CB 1.453 31.685 30.300 -0.113 0.000 1.161 81 R HN 0.651 nan 8.270 nan 0.000 0.446 82 V N 4.671 124.511 119.914 -0.123 0.000 2.604 82 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 82 V C -0.554 175.471 176.094 -0.115 0.000 1.043 82 V CA -0.875 61.338 62.300 -0.144 0.000 0.888 82 V CB 1.996 33.706 31.823 -0.188 0.000 0.995 82 V HN 0.720 nan 8.190 nan 0.000 0.429 83 K N 4.126 124.453 120.400 -0.122 0.000 2.323 83 K HA 0.592 4.912 4.320 -0.000 0.000 0.259 83 K C -1.011 175.541 176.600 -0.080 0.000 0.947 83 K CA -0.674 55.558 56.287 -0.091 0.000 0.819 83 K CB 1.734 34.175 32.500 -0.098 0.000 1.109 83 K HN 0.806 nan 8.250 nan 0.000 0.429 84 H N 1.941 120.919 119.070 -0.154 0.000 2.996 84 H HA 0.079 4.635 4.556 -0.000 0.000 0.368 84 H C -0.311 174.983 175.328 -0.056 0.000 1.185 84 H CA -0.461 55.501 56.048 -0.143 0.000 1.160 84 H CB 2.055 31.715 29.762 -0.170 0.000 1.820 84 H HN 0.586 nan 8.280 nan 0.000 0.547 85 D N 1.780 121.844 120.400 -0.560 0.000 2.228 85 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 85 D C 1.806 178.021 176.300 -0.142 0.000 0.988 85 D CA 1.870 55.687 54.000 -0.304 0.000 0.864 85 D CB 0.036 40.658 40.800 -0.296 0.000 0.928 85 D HN 0.552 nan 8.370 nan 0.000 0.469 86 S N -1.132 114.545 115.700 -0.039 0.000 2.607 86 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 86 S C 0.840 175.500 174.600 0.099 0.000 0.969 86 S CA -0.009 58.273 58.200 0.136 0.000 0.927 86 S CB -0.047 63.346 63.200 0.323 0.000 0.772 86 S HN 0.093 nan 8.310 nan 0.000 0.533 87 M N 0.511 120.151 119.600 0.067 0.000 2.393 87 M HA 0.598 5.078 4.480 -0.000 0.000 0.316 87 M C 0.948 177.255 176.300 0.012 0.000 1.087 87 M CA -0.458 54.866 55.300 0.040 0.000 0.937 87 M CB 2.121 34.744 32.600 0.038 0.000 1.668 87 M HN 0.082 nan 8.290 nan 0.000 0.438 88 A N 2.421 125.247 122.820 0.011 0.000 1.898 88 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 88 A C 0.513 178.097 177.584 -0.001 0.000 1.181 88 A CA 1.253 53.292 52.037 0.004 0.000 0.620 88 A CB -0.021 18.983 19.000 0.007 0.000 0.819 88 A HN 0.837 nan 8.150 nan 0.000 0.442 89 E N -0.433 119.767 120.200 0.001 0.000 2.256 89 E HA 0.450 4.799 4.350 -0.000 0.000 0.267 89 E C -2.782 173.812 176.600 -0.010 0.000 0.892 89 E CA -2.547 53.851 56.400 -0.003 0.000 0.775 89 E CB 0.977 30.678 29.700 0.002 0.000 1.207 89 E HN 0.041 nan 8.360 nan 0.000 0.420 90 P HA -0.049 nan 4.420 nan 0.000 0.264 90 P C -0.946 176.336 177.300 -0.031 0.000 1.183 90 P CA 0.270 63.350 63.100 -0.032 0.000 0.763 90 P CB 0.454 32.132 31.700 -0.037 0.000 0.807 91 K N 1.887 122.259 120.400 -0.045 0.000 2.185 91 K HA 0.419 4.739 4.320 -0.000 0.000 0.269 91 K C -0.827 175.728 176.600 -0.074 0.000 0.987 91 K CA -0.342 55.919 56.287 -0.044 0.000 0.865 91 K CB 0.718 33.193 32.500 -0.042 0.000 1.090 91 K HN 0.339 nan 8.250 nan 0.000 0.450 92 T N 2.927 117.435 114.554 -0.075 0.000 2.786 92 T HA 0.314 4.664 4.350 -0.000 0.000 0.283 92 T C -0.929 173.657 174.700 -0.189 0.000 0.992 92 T CA -0.594 61.405 62.100 -0.168 0.000 0.954 92 T CB 1.315 70.065 68.868 -0.197 0.000 0.934 92 T HN 0.238 nan 8.240 nan 0.000 0.440 93 V N 4.338 124.118 119.914 -0.223 0.000 2.417 93 V HA 0.427 4.546 4.120 -0.000 0.000 0.291 93 V C -0.933 175.033 176.094 -0.213 0.000 1.024 93 V CA -0.948 61.281 62.300 -0.119 0.000 0.861 93 V CB 0.917 32.724 31.823 -0.026 0.000 0.985 93 V HN 0.793 nan 8.190 nan 0.000 0.436 94 Y N 2.267 122.622 120.300 0.091 0.000 2.310 94 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 94 Y C 0.040 176.066 175.900 0.209 0.000 1.151 94 Y CA -0.215 57.966 58.100 0.136 0.000 1.195 94 Y CB 1.017 39.534 38.460 0.095 0.000 1.210 94 Y HN 0.759 nan 8.280 nan 0.000 0.483 95 W N 4.977 126.394 121.300 0.194 0.000 2.368 95 W HA 0.162 4.822 4.660 -0.000 0.000 0.316 95 W C -0.638 175.979 176.519 0.164 0.000 1.375 95 W CA -0.887 56.545 57.345 0.144 0.000 1.261 95 W CB 0.313 29.845 29.460 0.119 0.000 1.298 95 W HN 0.424 nan 8.180 nan 0.000 0.539 96 D N 5.891 126.226 120.400 -0.109 0.000 2.473 96 D HA 0.122 4.762 4.640 -0.000 0.000 0.226 96 D C 1.358 177.357 176.300 -0.501 0.000 1.089 96 D CA -0.499 53.345 54.000 -0.260 0.000 0.883 96 D CB 0.604 41.375 40.800 -0.048 0.000 1.029 96 D HN 0.613 nan 8.370 nan 0.000 0.517 97 R N 1.804 121.769 120.500 -0.891 0.000 2.328 97 R HA 0.032 4.372 4.340 -0.000 0.000 0.207 97 R C -0.054 176.095 176.300 -0.253 0.000 1.056 97 R CA 0.790 56.453 56.100 -0.729 0.000 1.016 97 R CB 0.166 29.899 30.300 -0.944 0.000 0.872 97 R HN 0.120 nan 8.270 nan 0.000 0.471 98 D N 0.228 120.515 120.400 -0.188 0.000 2.369 98 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 98 D C 0.687 176.963 176.300 -0.039 0.000 1.077 98 D CA -0.036 53.913 54.000 -0.086 0.000 0.842 98 D CB 0.166 40.920 40.800 -0.077 0.000 0.947 98 D HN 0.260 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.582 119.600 -0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.305 55.300 0.008 0.000 0.988 99 M CB 0.000 32.624 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411