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 3ilp_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 0.000 176.174 176.117 0.095 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 2 Q N 2.424 122.320 119.800 0.160 0.000 2.332 2 Q HA 0.580 4.848 4.340 -0.120 0.000 0.263 2 Q C -0.767 175.368 176.000 0.224 0.000 0.979 2 Q CA 0.148 56.102 55.803 0.252 0.000 0.885 2 Q CB 0.976 29.833 28.738 0.198 0.000 1.218 2 Q HN 0.627 nan 8.270 nan 0.000 0.405 3 K N 1.455 122.037 120.400 0.303 0.000 2.378 3 K HA 0.353 4.601 4.320 -0.120 0.000 0.252 3 K C -0.965 175.759 176.600 0.208 0.000 0.931 3 K CA -0.516 55.901 56.287 0.216 0.000 0.794 3 K CB 2.032 34.645 32.500 0.188 0.000 1.181 3 K HN 0.393 nan 8.250 nan 0.000 0.425 4 T N 4.708 119.345 114.554 0.138 0.000 2.832 4 T HA 0.196 4.474 4.350 -0.120 0.000 0.296 4 T C -2.268 172.460 174.700 0.046 0.000 0.968 4 T CA -1.261 60.892 62.100 0.088 0.000 1.107 4 T CB 0.506 69.425 68.868 0.086 0.000 0.916 4 T HN 0.356 nan 8.240 nan 0.000 0.517 5 P HA 0.106 nan 4.420 nan 0.000 0.268 5 P C -0.677 176.638 177.300 0.024 0.000 1.205 5 P CA -0.441 62.657 63.100 -0.003 0.000 0.771 5 P CB 0.665 32.232 31.700 -0.221 0.000 0.858 6 Q N 2.185 122.018 119.800 0.055 0.000 2.226 6 Q HA 0.594 4.862 4.340 -0.120 0.000 0.256 6 Q C -0.069 175.950 176.000 0.032 0.000 0.962 6 Q CA -0.628 55.199 55.803 0.040 0.000 0.887 6 Q CB 1.765 30.529 28.738 0.044 0.000 1.282 6 Q HN 0.473 nan 8.270 nan 0.000 0.449 7 I N 1.480 122.079 120.570 0.048 0.000 2.499 7 I HA 0.266 4.364 4.170 -0.120 0.000 0.288 7 I C -0.636 175.554 176.117 0.122 0.000 1.048 7 I CA -0.450 60.889 61.300 0.065 0.000 1.062 7 I CB 2.003 40.026 38.000 0.037 0.000 1.238 7 I HN 0.321 nan 8.210 nan 0.000 0.426 8 Q N 5.261 125.183 119.800 0.203 0.000 2.321 8 Q HA 0.676 4.944 4.340 -0.120 0.000 0.270 8 Q C -1.389 174.857 176.000 0.410 0.000 1.032 8 Q CA -0.803 55.177 55.803 0.294 0.000 0.784 8 Q CB 3.476 32.391 28.738 0.295 0.000 1.264 8 Q HN 0.374 nan 8.270 nan 0.000 0.448 9 V N 3.568 123.707 119.914 0.374 0.000 2.487 9 V HA 0.632 4.680 4.120 -0.120 0.000 0.298 9 V C -1.181 175.168 176.094 0.426 0.000 1.028 9 V CA -0.757 61.697 62.300 0.258 0.000 0.860 9 V CB 0.502 32.439 31.823 0.190 0.000 0.991 9 V HN 0.726 nan 8.190 nan 0.000 0.427 10 Y N 1.467 121.807 120.300 0.067 0.000 2.624 10 Y HA 0.769 5.281 4.550 -0.063 0.000 0.334 10 Y C -0.227 175.634 175.900 -0.064 0.000 1.155 10 Y CA -1.394 56.772 58.100 0.109 0.000 1.046 10 Y CB 1.042 39.553 38.460 0.086 0.000 1.316 10 Y HN 0.562 nan 8.280 nan 0.000 0.457 11 S N 0.893 116.669 115.700 0.126 0.000 2.616 11 S HA 0.459 4.857 4.470 -0.120 0.000 0.277 11 S C 0.780 175.394 174.600 0.024 0.000 1.234 11 S CA -0.636 57.547 58.200 -0.028 0.000 1.028 11 S CB 2.109 65.416 63.200 0.178 0.000 0.988 11 S HN 0.922 nan 8.310 nan 0.000 0.522 12 R N 1.036 121.471 120.500 -0.108 0.000 2.075 12 R HA 0.025 4.293 4.340 -0.120 0.000 0.232 12 R C 0.286 176.385 176.300 -0.335 0.000 1.126 12 R CA 1.570 57.509 56.100 -0.268 0.000 0.963 12 R CB -0.444 29.576 30.300 -0.466 0.000 0.858 12 R HN 0.833 nan 8.270 nan 0.000 0.435 13 H N -0.756 118.358 119.070 0.074 0.000 2.670 13 H HA 0.380 4.866 4.556 -0.116 0.000 0.361 13 H C -2.285 173.102 175.328 0.098 0.000 1.169 13 H CA -2.864 53.224 56.048 0.066 0.000 1.198 13 H CB 1.027 30.810 29.762 0.035 0.000 1.700 13 H HN -0.047 nan 8.280 nan 0.000 0.542 14 P HA 0.000 nan 4.420 nan 0.000 0.261 14 P C -2.391 175.013 177.300 0.173 0.000 1.183 14 P CA -0.722 62.479 63.100 0.170 0.000 0.761 14 P CB -0.387 31.383 31.700 0.117 0.000 0.785 15 P HA 0.171 nan 4.420 nan 0.000 0.276 15 P C -0.633 176.744 177.300 0.128 0.000 1.235 15 P CA 0.244 63.475 63.100 0.219 0.000 0.772 15 P CB 0.952 32.922 31.700 0.450 0.000 0.871 16 E N 2.055 122.292 120.200 0.061 0.000 2.260 16 E HA 0.218 4.496 4.350 -0.120 0.000 0.266 16 E C -0.569 176.035 176.600 0.008 0.000 0.887 16 E CA -0.894 55.526 56.400 0.034 0.000 0.777 16 E CB 1.130 30.836 29.700 0.010 0.000 1.205 16 E HN 0.348 nan 8.360 nan 0.000 0.414 17 N N 1.282 120.000 118.700 0.030 0.000 2.357 17 N HA 0.013 4.681 4.740 -0.120 0.000 0.257 17 N C 1.100 176.606 175.510 -0.006 0.000 1.250 17 N CA 1.593 54.657 53.050 0.023 0.000 0.862 17 N CB 0.950 39.463 38.487 0.043 0.000 1.066 17 N HN 0.952 nan 8.380 nan 0.000 0.468 18 G N 0.896 109.682 108.800 -0.023 0.000 2.199 18 G HA2 -0.254 3.634 3.960 -0.120 0.000 0.254 18 G HA3 -0.254 3.634 3.960 -0.120 0.000 0.254 18 G C -0.145 174.722 174.900 -0.054 0.000 0.982 18 G CA 0.108 45.190 45.100 -0.029 0.000 0.632 18 G HN 0.482 nan 8.290 nan 0.000 0.529 19 K N 1.341 121.693 120.400 -0.080 0.000 2.235 19 K HA 0.519 4.767 4.320 -0.120 0.000 0.266 19 K C -2.618 173.895 176.600 -0.145 0.000 0.980 19 K CA -2.197 54.036 56.287 -0.091 0.000 0.849 19 K CB 1.827 34.284 32.500 -0.072 0.000 1.098 19 K HN 0.064 nan 8.250 nan 0.000 0.445 20 P HA 0.101 nan 4.420 nan 0.000 0.266 20 P C -0.226 177.010 177.300 -0.107 0.000 1.195 20 P CA 0.065 63.090 63.100 -0.125 0.000 0.768 20 P CB 0.581 32.245 31.700 -0.059 0.000 0.838 21 N N 1.719 120.351 118.700 -0.113 0.000 3.204 21 N HA 0.508 5.176 4.740 -0.120 0.000 0.285 21 N C -1.619 174.029 175.510 0.231 0.000 1.536 21 N CA -0.591 52.488 53.050 0.049 0.000 0.832 21 N CB 1.329 39.735 38.487 -0.135 0.000 1.645 21 N HN 0.126 nan 8.380 nan 0.000 0.586 22 I N 1.676 122.410 120.570 0.274 0.000 2.466 22 I HA 0.336 4.434 4.170 -0.120 0.000 0.289 22 I C -0.788 175.247 176.117 -0.136 0.000 1.026 22 I CA -0.794 60.575 61.300 0.115 0.000 1.078 22 I CB 2.139 40.148 38.000 0.014 0.000 1.249 22 I HN 0.308 nan 8.210 nan 0.000 0.429 23 L N 7.469 128.357 121.223 -0.558 0.000 2.275 23 L HA 0.491 4.759 4.340 -0.120 0.000 0.288 23 L C -0.525 175.994 176.870 -0.585 0.000 1.046 23 L CA 0.006 54.249 54.840 -0.995 0.000 0.805 23 L CB 0.673 41.684 42.059 -1.745 0.000 1.193 23 L HN 0.475 nan 8.230 nan 0.000 0.426 24 N N 3.397 121.702 118.700 -0.658 0.000 2.399 24 N HA 0.372 5.040 4.740 -0.120 0.000 0.295 24 N C -1.258 173.938 175.510 -0.524 0.000 1.048 24 N CA -0.315 52.359 53.050 -0.627 0.000 0.886 24 N CB 1.781 39.586 38.487 -1.137 0.000 1.185 24 N HN 0.610 nan 8.380 nan 0.000 0.487 25 c N 3.972 122.438 118.600 -0.224 0.000 2.344 25 c HA 0.435 4.933 4.570 -0.120 0.000 0.326 25 c C -1.083 173.093 174.090 0.143 0.000 1.201 25 c CA -0.765 55.536 56.329 -0.046 0.000 1.410 25 c CB -1.271 41.211 42.510 -0.048 0.000 2.070 25 c HN 0.659 nan 8.230 nan 0.000 0.445 26 Y N 5.663 126.037 120.300 0.123 0.000 2.353 26 Y HA 0.670 5.131 4.550 -0.148 0.000 0.340 26 Y C -0.562 175.450 175.900 0.188 0.000 0.972 26 Y CA -0.588 57.634 58.100 0.203 0.000 1.157 26 Y CB 1.298 39.959 38.460 0.334 0.000 1.157 26 Y HN 0.550 nan 8.280 nan 0.000 0.495 27 V N 6.505 126.367 119.914 -0.088 0.000 2.448 27 V HA 0.639 4.687 4.120 -0.120 0.000 0.295 27 V C -0.195 175.906 176.094 0.012 0.000 1.025 27 V CA -0.342 61.935 62.300 -0.038 0.000 0.859 27 V CB 1.540 33.355 31.823 -0.014 0.000 0.988 27 V HN 0.896 nan 8.190 nan 0.000 0.431 28 T N 0.861 115.446 114.554 0.052 0.000 2.812 28 T HA 0.540 4.818 4.350 -0.120 0.000 0.294 28 T C -0.324 174.472 174.700 0.159 0.000 1.159 28 T CA -0.587 61.530 62.100 0.029 0.000 1.008 28 T CB 1.985 70.731 68.868 -0.203 0.000 1.289 28 T HN 0.397 nan 8.240 nan 0.000 0.514 29 Q N -0.583 119.238 119.800 0.036 0.000 2.494 29 Q HA -0.140 4.128 4.340 -0.120 0.000 0.266 29 Q C -0.512 175.553 176.000 0.110 0.000 1.053 29 Q CA 0.859 56.691 55.803 0.048 0.000 1.029 29 Q CB -2.371 26.402 28.738 0.057 0.000 1.423 29 Q HN 0.806 nan 8.270 nan 0.000 0.516 30 F N -1.257 118.732 119.950 0.064 0.000 2.483 30 F HA 0.821 5.279 4.527 -0.116 0.000 0.329 30 F C 0.009 175.978 175.800 0.282 0.000 1.064 30 F CA -1.290 56.711 58.000 0.001 0.000 0.986 30 F CB 1.353 40.136 39.000 -0.361 0.000 1.218 30 F HN 0.061 nan 8.300 nan 0.000 0.484 31 H N 0.977 120.281 119.070 0.389 0.000 3.086 31 H HA 0.431 4.915 4.556 -0.120 0.000 0.353 31 H C -3.130 172.489 175.328 0.484 0.000 1.134 31 H CA -1.724 54.580 56.048 0.428 0.000 1.248 31 H CB 2.739 32.673 29.762 0.287 0.000 1.878 31 H HN 0.502 nan 8.280 nan 0.000 0.527 32 P HA 0.132 nan 4.420 nan 0.000 0.275 32 P C -2.289 174.845 177.300 -0.277 0.000 1.266 32 P CA -1.408 61.377 63.100 -0.525 0.000 0.793 32 P CB 0.742 32.313 31.700 -0.214 0.000 1.074 33 P HA -0.088 nan 4.420 nan 0.000 0.229 33 P C 0.248 177.297 177.300 -0.418 0.000 1.160 33 P CA 1.227 63.703 63.100 -1.039 0.000 0.777 33 P CB -0.274 30.346 31.700 -1.801 0.000 0.814 34 H N 0.676 119.685 119.070 -0.102 0.000 2.848 34 H HA 0.386 4.870 4.556 -0.121 0.000 0.317 34 H C 0.366 175.680 175.328 -0.024 0.000 1.046 34 H CA 0.092 56.096 56.048 -0.073 0.000 1.470 34 H CB 0.992 30.685 29.762 -0.116 0.000 1.483 34 H HN 0.127 nan 8.280 nan 0.000 0.548 35 I N 1.550 122.136 120.570 0.028 0.000 2.908 35 I HA 0.163 4.261 4.170 -0.120 0.000 0.300 35 I C -1.187 174.888 176.117 -0.069 0.000 1.385 35 I CA -0.619 60.642 61.300 -0.065 0.000 1.004 35 I CB 3.067 40.848 38.000 -0.364 0.000 1.309 35 I HN 0.574 nan 8.210 nan 0.000 0.449 36 E N 6.566 126.719 120.200 -0.077 0.000 2.210 36 E HA 0.621 4.899 4.350 -0.120 0.000 0.266 36 E C -1.754 174.797 176.600 -0.082 0.000 0.883 36 E CA -0.612 55.749 56.400 -0.064 0.000 0.761 36 E CB 1.745 31.418 29.700 -0.045 0.000 1.156 36 E HN 0.486 nan 8.360 nan 0.000 0.412 37 I N 3.660 124.188 120.570 -0.071 0.000 2.466 37 I HA 0.266 4.364 4.170 -0.120 0.000 0.289 37 I C -0.639 175.444 176.117 -0.057 0.000 1.026 37 I CA -0.609 60.648 61.300 -0.072 0.000 1.078 37 I CB 2.012 39.969 38.000 -0.071 0.000 1.249 37 I HN 0.468 nan 8.210 nan 0.000 0.429 38 Q N 6.179 125.945 119.800 -0.057 0.000 2.365 38 Q HA 0.677 4.945 4.340 -0.120 0.000 0.269 38 Q C -1.160 174.806 176.000 -0.057 0.000 1.061 38 Q CA -0.780 54.992 55.803 -0.052 0.000 0.816 38 Q CB 3.332 32.043 28.738 -0.045 0.000 1.325 38 Q HN 0.530 nan 8.270 nan 0.000 0.446 39 M N 2.753 122.322 119.600 -0.052 0.000 2.336 39 M HA 0.520 4.928 4.480 -0.120 0.000 0.342 39 M C -1.086 175.203 176.300 -0.018 0.000 1.128 39 M CA -0.539 54.732 55.300 -0.048 0.000 1.016 39 M CB 1.245 33.805 32.600 -0.067 0.000 1.665 39 M HN 0.353 nan 8.290 nan 0.000 0.445 40 L N 2.551 123.769 121.223 -0.007 0.000 2.365 40 L HA 0.608 4.876 4.340 -0.120 0.000 0.273 40 L C -0.473 176.408 176.870 0.018 0.000 1.000 40 L CA -0.801 54.035 54.840 -0.006 0.000 0.819 40 L CB 2.053 44.083 42.059 -0.048 0.000 1.284 40 L HN 0.643 nan 8.230 nan 0.000 0.418 41 K N 3.297 123.680 120.400 -0.029 0.000 2.394 41 K HA 0.288 4.536 4.320 -0.120 0.000 0.260 41 K C -0.312 176.195 176.600 -0.155 0.000 0.967 41 K CA -0.475 55.687 56.287 -0.209 0.000 0.855 41 K CB 0.761 33.185 32.500 -0.127 0.000 1.101 41 K HN 0.651 nan 8.250 nan 0.000 0.433 42 N N 3.169 121.765 118.700 -0.172 0.000 2.721 42 N HA -0.226 4.442 4.740 -0.120 0.000 0.249 42 N C 0.543 176.051 175.510 -0.003 0.000 1.072 42 N CA 1.545 54.560 53.050 -0.058 0.000 0.710 42 N CB -1.285 37.166 38.487 -0.061 0.000 0.993 42 N HN 1.107 nan 8.380 nan 0.000 0.547 43 G N -2.004 106.806 108.800 0.017 0.000 2.199 43 G HA2 -0.325 3.563 3.960 -0.120 0.000 0.254 43 G HA3 -0.325 3.563 3.960 -0.120 0.000 0.254 43 G C -0.069 174.833 174.900 0.003 0.000 0.982 43 G CA 0.683 45.799 45.100 0.027 0.000 0.632 43 G HN 0.357 nan 8.290 nan 0.000 0.529 44 K N 0.694 121.089 120.400 -0.009 0.000 2.182 44 K HA 0.404 4.652 4.320 -0.120 0.000 0.262 44 K C 0.274 176.870 176.600 -0.007 0.000 0.957 44 K CA -0.836 55.447 56.287 -0.007 0.000 0.842 44 K CB 1.842 34.339 32.500 -0.005 0.000 1.099 44 K HN 0.292 nan 8.250 nan 0.000 0.438 45 K N 3.118 123.514 120.400 -0.008 0.000 2.451 45 K HA 0.082 4.330 4.320 -0.120 0.000 0.280 45 K C -0.207 176.393 176.600 -0.000 0.000 1.020 45 K CA -0.020 56.261 56.287 -0.009 0.000 1.008 45 K CB 0.310 32.802 32.500 -0.013 0.000 0.917 45 K HN 0.484 nan 8.250 nan 0.000 0.478 46 I N 7.664 128.236 120.570 0.003 0.000 2.371 46 I HA 0.104 4.202 4.170 -0.120 0.000 0.290 46 I C -1.412 174.702 176.117 -0.005 0.000 1.028 46 I CA -2.022 59.286 61.300 0.014 0.000 1.345 46 I CB 1.449 39.468 38.000 0.032 0.000 1.407 46 I HN 0.646 nan 8.210 nan 0.000 0.501 47 P HA -0.047 nan 4.420 nan 0.000 0.221 47 P C 1.040 178.326 177.300 -0.025 0.000 1.155 47 P CA 0.845 63.937 63.100 -0.012 0.000 0.812 47 P CB 0.174 31.870 31.700 -0.005 0.000 0.801 48 K N 0.222 120.606 120.400 -0.028 0.000 2.476 48 K HA 0.216 4.464 4.320 -0.120 0.000 0.196 48 K C 0.669 177.219 176.600 -0.084 0.000 1.025 48 K CA 0.106 56.367 56.287 -0.043 0.000 1.138 48 K CB -1.206 31.276 32.500 -0.031 0.000 0.860 48 K HN 0.007 nan 8.250 nan 0.000 0.515 49 V N 2.917 122.776 119.914 -0.092 0.000 2.493 49 V HA 0.025 4.073 4.120 -0.120 0.000 0.292 49 V C 0.286 176.271 176.094 -0.182 0.000 1.016 49 V CA -0.336 61.876 62.300 -0.146 0.000 1.097 49 V CB 0.686 32.443 31.823 -0.109 0.000 0.947 49 V HN 0.531 nan 8.190 nan 0.000 0.479 50 E N 4.695 124.693 120.200 -0.338 0.000 2.277 50 E HA 0.581 4.859 4.350 -0.120 0.000 0.274 50 E C -0.542 175.939 176.600 -0.199 0.000 1.022 50 E CA -0.415 55.800 56.400 -0.309 0.000 0.853 50 E CB 1.943 31.372 29.700 -0.452 0.000 1.086 50 E HN 0.569 nan 8.360 nan 0.000 0.397 51 M N 0.975 120.548 119.600 -0.046 0.000 2.393 51 M HA 0.167 4.575 4.480 -0.120 0.000 0.299 51 M C 0.071 176.426 176.300 0.091 0.000 1.103 51 M CA -0.659 54.664 55.300 0.039 0.000 0.910 51 M CB 2.159 34.773 32.600 0.024 0.000 1.659 51 M HN 0.483 nan 8.290 nan 0.000 0.445 52 S N 0.736 116.521 115.700 0.141 0.000 2.596 52 S HA 0.226 4.624 4.470 -0.120 0.000 0.260 52 S C -0.318 174.343 174.600 0.102 0.000 1.336 52 S CA -0.681 57.601 58.200 0.137 0.000 0.993 52 S CB 0.438 63.748 63.200 0.184 0.000 0.923 52 S HN 0.610 nan 8.310 nan 0.000 0.567 53 D N 0.945 121.394 120.400 0.081 0.000 2.414 53 D HA 0.114 4.682 4.640 -0.120 0.000 0.242 53 D C 0.174 176.502 176.300 0.046 0.000 1.129 53 D CA 0.203 54.235 54.000 0.054 0.000 0.885 53 D CB 0.443 41.264 40.800 0.035 0.000 1.198 53 D HN 0.613 nan 8.370 nan 0.000 0.437 54 M N 1.528 121.153 119.600 0.041 0.000 2.245 54 M HA 0.088 4.496 4.480 -0.120 0.000 0.344 54 M C 0.243 176.504 176.300 -0.066 0.000 1.170 54 M CA 0.681 55.995 55.300 0.022 0.000 1.135 54 M CB 0.583 33.226 32.600 0.071 0.000 1.574 54 M HN 0.280 nan 8.290 nan 0.000 0.452 55 S N 2.651 118.164 115.700 -0.312 0.000 2.840 55 S HA 0.879 5.277 4.470 -0.120 0.000 0.307 55 S C -1.653 172.614 174.600 -0.554 0.000 1.180 55 S CA -0.781 57.131 58.200 -0.479 0.000 0.846 55 S CB 1.218 64.032 63.200 -0.642 0.000 1.233 55 S HN 0.614 nan 8.310 nan 0.000 0.548 56 F N -0.365 119.274 119.950 -0.519 0.000 2.613 56 F HA 0.838 5.291 4.527 -0.123 0.000 0.310 56 F C -0.262 175.497 175.800 -0.068 0.000 1.085 56 F CA -0.837 56.913 58.000 -0.418 0.000 0.945 56 F CB 0.948 39.530 39.000 -0.697 0.000 1.298 56 F HN 0.363 nan 8.300 nan 0.000 0.455 57 S N 1.249 117.099 115.700 0.250 0.000 2.655 57 S HA 0.260 4.658 4.470 -0.120 0.000 0.265 57 S C 1.091 175.655 174.600 -0.060 0.000 1.240 57 S CA -0.828 57.444 58.200 0.120 0.000 0.986 57 S CB 1.100 64.349 63.200 0.081 0.000 0.985 57 S HN 0.714 nan 8.310 nan 0.000 0.562 58 K N 1.014 121.325 120.400 -0.149 0.000 2.113 58 K HA -0.184 4.064 4.320 -0.120 0.000 0.208 58 K C 1.030 177.378 176.600 -0.420 0.000 1.047 58 K CA 1.793 57.907 56.287 -0.289 0.000 0.928 58 K CB -0.368 32.020 32.500 -0.185 0.000 0.716 58 K HN 0.661 nan 8.250 nan 0.000 0.446 59 D N -1.957 118.310 120.400 -0.221 0.000 2.328 59 D HA -0.119 4.449 4.640 -0.120 0.000 0.226 59 D C 0.026 176.337 176.300 0.018 0.000 1.066 59 D CA -0.014 53.920 54.000 -0.109 0.000 0.861 59 D CB -0.361 40.432 40.800 -0.010 0.000 0.912 59 D HN 0.373 nan 8.370 nan 0.000 0.521 60 W N -0.094 121.158 121.300 -0.080 0.000 1.277 60 W HA -0.290 4.297 4.660 -0.122 0.000 0.236 60 W C 0.479 176.725 176.519 -0.454 0.000 0.973 60 W CA 0.552 57.717 57.345 -0.299 0.000 0.390 60 W CB -2.341 26.913 29.460 -0.344 0.000 1.977 60 W HN 0.200 nan 8.180 nan 0.000 1.223 61 S N 0.884 116.532 115.700 -0.088 0.000 2.576 61 S HA 0.550 4.948 4.470 -0.120 0.000 0.276 61 S C -0.222 174.202 174.600 -0.293 0.000 1.339 61 S CA -0.488 57.621 58.200 -0.151 0.000 1.039 61 S CB 0.760 63.940 63.200 -0.032 0.000 0.902 61 S HN 0.077 nan 8.310 nan 0.000 0.516 62 F N 1.878 121.600 119.950 -0.380 0.000 2.371 62 F HA 0.567 5.019 4.527 -0.124 0.000 0.329 62 F C 0.215 175.632 175.800 -0.640 0.000 1.107 62 F CA -0.494 57.146 58.000 -0.600 0.000 1.137 62 F CB 0.977 39.377 39.000 -1.001 0.000 1.214 62 F HN 0.765 nan 8.300 nan 0.000 0.536 63 Y N 0.749 120.983 120.300 -0.110 0.000 2.562 63 Y HA 0.827 5.299 4.550 -0.130 0.000 0.345 63 Y C -1.607 174.415 175.900 0.203 0.000 1.045 63 Y CA -1.960 56.143 58.100 0.006 0.000 1.028 63 Y CB 1.449 39.886 38.460 -0.038 0.000 1.297 63 Y HN 0.594 nan 8.280 nan 0.000 0.463 64 I N 2.763 123.593 120.570 0.434 0.000 2.775 64 I HA 0.481 4.579 4.170 -0.120 0.000 0.295 64 I C -2.228 174.135 176.117 0.410 0.000 1.287 64 I CA -1.095 60.431 61.300 0.375 0.000 1.029 64 I CB 2.135 40.306 38.000 0.285 0.000 1.282 64 I HN 0.814 nan 8.210 nan 0.000 0.426 65 L N 7.430 128.898 121.223 0.409 0.000 2.287 65 L HA 0.874 5.142 4.340 -0.120 0.000 0.287 65 L C -0.528 176.476 176.870 0.224 0.000 1.022 65 L CA 0.052 55.114 54.840 0.371 0.000 0.814 65 L CB 1.274 43.519 42.059 0.311 0.000 1.217 65 L HN 0.644 nan 8.230 nan 0.000 0.420 66 A N 3.850 126.761 122.820 0.152 0.000 2.325 66 A HA 0.824 5.072 4.320 -0.120 0.000 0.333 66 A C -1.204 176.415 177.584 0.059 0.000 1.155 66 A CA -0.248 51.827 52.037 0.064 0.000 0.814 66 A CB 0.595 19.594 19.000 -0.002 0.000 1.206 66 A HN 1.021 nan 8.150 nan 0.000 0.482 67 H N -1.636 117.380 119.070 -0.090 0.000 3.037 67 H HA 0.841 5.315 4.556 -0.137 0.000 0.355 67 H C -0.843 174.409 175.328 -0.125 0.000 1.263 67 H CA -0.160 55.797 56.048 -0.152 0.000 1.129 67 H CB 1.679 31.351 29.762 -0.150 0.000 1.861 67 H HN 0.685 nan 8.280 nan 0.000 0.546 68 T N 0.362 114.837 114.554 -0.131 0.000 2.932 68 T HA 0.240 4.518 4.350 -0.120 0.000 0.318 68 T C -1.235 173.447 174.700 -0.030 0.000 1.265 68 T CA -0.852 61.172 62.100 -0.127 0.000 1.036 68 T CB 1.473 70.263 68.868 -0.129 0.000 1.209 68 T HN 0.756 nan 8.240 nan 0.000 0.484 69 E N 2.231 122.449 120.200 0.029 0.000 2.413 69 E HA 0.455 4.733 4.350 -0.120 0.000 0.263 69 E C -0.637 176.054 176.600 0.152 0.000 1.015 69 E CA 0.045 56.501 56.400 0.093 0.000 0.916 69 E CB 0.394 30.132 29.700 0.064 0.000 0.947 69 E HN 0.440 nan 8.360 nan 0.000 0.440 70 F N -1.204 118.650 119.950 -0.160 0.000 2.668 70 F HA 0.462 4.969 4.527 -0.032 0.000 0.309 70 F C -1.289 174.404 175.800 -0.178 0.000 1.117 70 F CA -1.280 56.586 58.000 -0.223 0.000 0.951 70 F CB 1.227 39.895 39.000 -0.554 0.000 1.323 70 F HN 0.076 nan 8.300 nan 0.000 0.451 71 T N 4.382 118.719 114.554 -0.361 0.000 2.864 71 T HA 0.470 4.748 4.350 -0.120 0.000 0.310 71 T C -2.855 171.610 174.700 -0.392 0.000 1.040 71 T CA -1.146 60.698 62.100 -0.426 0.000 0.977 71 T CB 1.287 70.070 68.868 -0.141 0.000 0.976 71 T HN 0.449 nan 8.240 nan 0.000 0.459 72 P HA 0.270 nan 4.420 nan 0.000 0.269 72 P C -0.152 177.190 177.300 0.070 0.000 1.209 72 P CA -0.118 62.905 63.100 -0.128 0.000 0.776 72 P CB 0.632 32.308 31.700 -0.040 0.000 0.876 73 T N -2.664 112.022 114.554 0.219 0.000 2.838 73 T HA 0.289 4.567 4.350 -0.120 0.000 0.292 73 T C 0.997 175.791 174.700 0.157 0.000 1.113 73 T CA -0.658 61.530 62.100 0.146 0.000 1.008 73 T CB 1.476 70.417 68.868 0.121 0.000 1.259 73 T HN 0.284 nan 8.240 nan 0.000 0.520 74 E N 0.031 120.290 120.200 0.097 0.000 2.171 74 E HA -0.140 4.138 4.350 -0.120 0.000 0.197 74 E C 1.654 178.301 176.600 0.078 0.000 0.997 74 E CA 2.088 58.532 56.400 0.074 0.000 0.810 74 E CB -0.032 29.696 29.700 0.046 0.000 0.738 74 E HN 0.835 nan 8.360 nan 0.000 0.467 75 T N -2.839 111.767 114.554 0.086 0.000 2.975 75 T HA 0.100 4.378 4.350 -0.120 0.000 0.257 75 T C 0.236 174.980 174.700 0.073 0.000 1.003 75 T CA -0.499 61.640 62.100 0.065 0.000 0.932 75 T CB 0.313 69.206 68.868 0.040 0.000 1.087 75 T HN -0.168 nan 8.240 nan 0.000 0.512 76 D N 3.822 124.292 120.400 0.116 0.000 2.304 76 D HA 0.333 4.901 4.640 -0.120 0.000 0.250 76 D C 0.294 176.648 176.300 0.090 0.000 1.107 76 D CA 0.288 54.318 54.000 0.050 0.000 0.885 76 D CB 1.716 42.552 40.800 0.059 0.000 1.192 76 D HN 0.493 nan 8.370 nan 0.000 0.436 77 T N -0.336 114.197 114.554 -0.034 0.000 2.902 77 T HA 0.590 4.868 4.350 -0.120 0.000 0.283 77 T C -0.551 174.094 174.700 -0.091 0.000 1.009 77 T CA -0.651 61.520 62.100 0.119 0.000 1.051 77 T CB 0.799 69.767 68.868 0.167 0.000 0.999 77 T HN 0.187 nan 8.240 nan 0.000 0.474 78 Y N 0.200 120.751 120.300 0.418 0.000 2.499 78 Y HA 0.728 5.192 4.550 -0.143 0.000 0.347 78 Y C 0.240 176.255 175.900 0.191 0.000 0.987 78 Y CA -0.958 57.298 58.100 0.261 0.000 1.044 78 Y CB 2.414 40.990 38.460 0.192 0.000 1.245 78 Y HN 1.177 nan 8.280 nan 0.000 0.461 79 A N 0.636 123.514 122.820 0.096 0.000 2.594 79 A HA 0.734 4.982 4.320 -0.120 0.000 0.291 79 A C -1.853 175.659 177.584 -0.121 0.000 1.105 79 A CA -0.741 51.185 52.037 -0.184 0.000 0.694 79 A CB 1.320 19.901 19.000 -0.698 0.000 1.291 79 A HN 0.831 nan 8.150 nan 0.000 0.410 80 c N 0.714 119.231 118.600 -0.138 0.000 2.369 80 c HA 0.852 5.350 4.570 -0.120 0.000 0.322 80 c C -0.149 173.875 174.090 -0.110 0.000 1.258 80 c CA -0.438 55.833 56.329 -0.097 0.000 1.487 80 c CB 0.446 42.923 42.510 -0.056 0.000 2.165 80 c HN 0.927 nan 8.230 nan 0.000 0.483 81 R N 4.601 125.045 120.500 -0.094 0.000 2.534 81 R HA 0.822 5.090 4.340 -0.120 0.000 0.301 81 R C -1.881 174.378 176.300 -0.068 0.000 0.961 81 R CA -0.367 55.684 56.100 -0.083 0.000 0.871 81 R CB 1.627 31.880 30.300 -0.079 0.000 1.170 81 R HN 0.607 nan 8.270 nan 0.000 0.446 82 V N 4.646 124.522 119.914 -0.063 0.000 2.588 82 V HA 0.421 4.469 4.120 -0.120 0.000 0.304 82 V C -0.732 175.333 176.094 -0.048 0.000 1.042 82 V CA -0.850 61.405 62.300 -0.075 0.000 0.877 82 V CB 2.060 33.819 31.823 -0.107 0.000 0.996 82 V HN 0.757 nan 8.190 nan 0.000 0.425 83 K N 4.216 124.590 120.400 -0.044 0.000 2.221 83 K HA 0.662 4.910 4.320 -0.120 0.000 0.258 83 K C -1.010 175.605 176.600 0.025 0.000 0.944 83 K CA -0.772 55.508 56.287 -0.012 0.000 0.823 83 K CB 2.010 34.495 32.500 -0.024 0.000 1.113 83 K HN 0.788 nan 8.250 nan 0.000 0.431 84 H N 0.433 119.457 119.070 -0.077 0.000 3.079 84 H HA 0.177 4.662 4.556 -0.119 0.000 0.356 84 H C -0.068 175.247 175.328 -0.021 0.000 1.221 84 H CA -0.104 55.902 56.048 -0.071 0.000 1.185 84 H CB 2.190 31.887 29.762 -0.109 0.000 1.882 84 H HN 0.671 nan 8.280 nan 0.000 0.543 85 A N 2.469 124.984 122.820 -0.507 0.000 2.024 85 A HA -0.189 4.059 4.320 -0.120 0.000 0.220 85 A C 2.093 179.626 177.584 -0.085 0.000 1.164 85 A CA 2.143 54.018 52.037 -0.271 0.000 0.643 85 A CB -0.671 18.153 19.000 -0.293 0.000 0.806 85 A HN 0.687 nan 8.150 nan 0.000 0.451 86 S N -1.174 114.568 115.700 0.071 0.000 2.515 86 S HA 0.151 4.549 4.470 -0.120 0.000 0.231 86 S C 0.675 175.358 174.600 0.137 0.000 0.987 86 S CA 0.536 58.859 58.200 0.204 0.000 0.936 86 S CB -0.378 63.050 63.200 0.379 0.000 0.766 86 S HN 0.496 nan 8.310 nan 0.000 0.528 87 M N 0.569 120.237 119.600 0.112 0.000 2.259 87 M HA 0.586 4.994 4.480 -0.120 0.000 0.304 87 M C 0.786 177.109 176.300 0.039 0.000 1.019 87 M CA -0.419 54.925 55.300 0.074 0.000 0.922 87 M CB 2.097 34.743 32.600 0.077 0.000 1.600 87 M HN 0.085 nan 8.290 nan 0.000 0.433 88 A N 1.581 124.418 122.820 0.029 0.000 2.067 88 A HA 0.014 4.262 4.320 -0.120 0.000 0.219 88 A C 0.661 178.253 177.584 0.014 0.000 1.158 88 A CA 1.467 53.514 52.037 0.016 0.000 0.661 88 A CB -0.051 18.958 19.000 0.015 0.000 0.801 88 A HN 0.772 nan 8.150 nan 0.000 0.452 89 E N -0.041 120.171 120.200 0.020 0.000 2.212 89 E HA 0.485 4.763 4.350 -0.120 0.000 0.268 89 E C -2.798 173.812 176.600 0.016 0.000 0.902 89 E CA -2.752 53.658 56.400 0.017 0.000 0.779 89 E CB 1.522 31.235 29.700 0.020 0.000 1.172 89 E HN 0.046 nan 8.360 nan 0.000 0.409 90 P HA 0.071 nan 4.420 nan 0.000 0.268 90 P C -0.972 176.331 177.300 0.005 0.000 1.205 90 P CA -0.031 63.070 63.100 0.002 0.000 0.771 90 P CB 0.479 32.174 31.700 -0.008 0.000 0.858 91 K N 1.518 121.917 120.400 -0.002 0.000 2.213 91 K HA 0.388 4.636 4.320 -0.120 0.000 0.270 91 K C -0.789 175.800 176.600 -0.019 0.000 1.002 91 K CA -0.339 55.949 56.287 0.002 0.000 0.868 91 K CB 0.654 33.156 32.500 0.004 0.000 1.093 91 K HN 0.336 nan 8.250 nan 0.000 0.454 92 T N 2.918 117.464 114.554 -0.014 0.000 2.779 92 T HA 0.342 4.620 4.350 -0.120 0.000 0.280 92 T C -0.997 173.673 174.700 -0.050 0.000 0.987 92 T CA -0.591 61.464 62.100 -0.076 0.000 0.966 92 T CB 1.425 70.233 68.868 -0.101 0.000 0.933 92 T HN 0.262 nan 8.240 nan 0.000 0.442 93 V N 4.108 123.968 119.914 -0.091 0.000 2.487 93 V HA 0.413 4.461 4.120 -0.120 0.000 0.298 93 V C -1.102 174.960 176.094 -0.053 0.000 1.028 93 V CA -0.953 61.352 62.300 0.007 0.000 0.860 93 V CB 1.171 33.028 31.823 0.056 0.000 0.991 93 V HN 0.809 nan 8.190 nan 0.000 0.427 94 Y N 2.460 122.827 120.300 0.112 0.000 2.310 94 Y HA 0.318 4.816 4.550 -0.087 0.000 0.326 94 Y C 0.092 176.125 175.900 0.222 0.000 1.151 94 Y CA -0.121 58.073 58.100 0.157 0.000 1.195 94 Y CB 0.967 39.495 38.460 0.113 0.000 1.210 94 Y HN 0.757 nan 8.280 nan 0.000 0.483 95 W N 5.035 126.472 121.300 0.229 0.000 2.251 95 W HA 0.212 4.812 4.660 -0.100 0.000 0.327 95 W C -0.811 175.835 176.519 0.212 0.000 1.361 95 W CA -0.481 56.974 57.345 0.182 0.000 1.234 95 W CB 0.382 29.936 29.460 0.158 0.000 1.212 95 W HN 0.411 nan 8.180 nan 0.000 0.557 96 D N 5.867 126.094 120.400 -0.288 0.000 2.476 96 D HA 0.126 4.694 4.640 -0.120 0.000 0.251 96 D C 1.286 177.235 176.300 -0.584 0.000 1.291 96 D CA -0.543 53.195 54.000 -0.436 0.000 0.939 96 D CB 1.027 41.748 40.800 -0.132 0.000 1.221 96 D HN 0.653 nan 8.370 nan 0.000 0.567 97 R N 2.477 122.418 120.500 -0.932 0.000 2.127 97 R HA -0.110 4.158 4.340 -0.120 0.000 0.238 97 R C 0.181 176.391 176.300 -0.150 0.000 1.134 97 R CA 1.121 56.928 56.100 -0.488 0.000 0.975 97 R CB -0.048 29.996 30.300 -0.426 0.000 0.865 97 R HN 0.162 nan 8.270 nan 0.000 0.447 98 D N 0.513 120.816 120.400 -0.162 0.000 2.269 98 D HA 0.015 4.583 4.640 -0.120 0.000 0.208 98 D C 0.980 177.257 176.300 -0.037 0.000 0.963 98 D CA 0.956 54.912 54.000 -0.073 0.000 0.864 98 D CB 0.055 40.810 40.800 -0.076 0.000 0.936 98 D HN 0.328 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.576 119.600 -0.040 0.000 2.572 99 M HA 0.000 4.408 4.480 -0.120 0.000 0.227 99 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411