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 1rk0_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 0.000 176.125 176.117 0.014 0.000 1.063 1 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 1 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 2 Q N 4.822 124.666 119.800 0.074 0.000 2.368 2 Q HA 0.531 4.870 4.340 -0.000 0.000 0.263 2 Q C -1.236 174.864 176.000 0.167 0.000 1.009 2 Q CA -0.604 55.293 55.803 0.157 0.000 0.818 2 Q CB 1.594 30.411 28.738 0.132 0.000 1.239 2 Q HN 0.534 nan 8.270 nan 0.000 0.464 3 K N 2.257 122.798 120.400 0.234 0.000 2.221 3 K HA 0.396 4.716 4.320 -0.000 0.000 0.258 3 K C -0.800 175.912 176.600 0.186 0.000 0.944 3 K CA -0.605 55.791 56.287 0.182 0.000 0.823 3 K CB 1.880 34.482 32.500 0.170 0.000 1.113 3 K HN 0.442 nan 8.250 nan 0.000 0.431 4 T N 4.835 119.458 114.554 0.114 0.000 2.832 4 T HA 0.184 4.534 4.350 -0.000 0.000 0.296 4 T C -2.195 172.505 174.700 0.000 0.000 0.968 4 T CA -1.276 60.862 62.100 0.063 0.000 1.107 4 T CB 0.548 69.450 68.868 0.056 0.000 0.916 4 T HN 0.399 nan 8.240 nan 0.000 0.517 5 P HA 0.127 nan 4.420 nan 0.000 0.276 5 P C -0.693 176.556 177.300 -0.085 0.000 1.230 5 P CA -0.574 62.466 63.100 -0.100 0.000 0.776 5 P CB 0.727 32.215 31.700 -0.354 0.000 0.888 6 Q N 2.587 122.340 119.800 -0.079 0.000 2.259 6 Q HA 0.472 4.812 4.340 -0.000 0.000 0.249 6 Q C 0.068 176.026 176.000 -0.071 0.000 0.914 6 Q CA -0.345 55.419 55.803 -0.065 0.000 0.904 6 Q CB 1.394 30.087 28.738 -0.075 0.000 1.213 6 Q HN 0.504 nan 8.270 nan 0.000 0.428 7 I N 2.345 122.899 120.570 -0.027 0.000 2.411 7 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 7 I C -0.401 175.759 176.117 0.072 0.000 1.012 7 I CA -0.530 60.767 61.300 -0.003 0.000 1.119 7 I CB 1.415 39.397 38.000 -0.029 0.000 1.261 7 I HN 0.313 nan 8.210 nan 0.000 0.448 8 Q N 5.310 125.202 119.800 0.153 0.000 2.331 8 Q HA 0.624 4.964 4.340 -0.000 0.000 0.267 8 Q C -1.133 175.072 176.000 0.343 0.000 1.006 8 Q CA -0.682 55.287 55.803 0.277 0.000 0.818 8 Q CB 3.361 32.311 28.738 0.352 0.000 1.276 8 Q HN 0.421 nan 8.270 nan 0.000 0.450 9 V N 3.996 124.098 119.914 0.313 0.000 2.448 9 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 9 V C -1.057 175.248 176.094 0.351 0.000 1.025 9 V CA -0.708 61.688 62.300 0.159 0.000 0.859 9 V CB 0.431 32.323 31.823 0.116 0.000 0.988 9 V HN 0.745 nan 8.190 nan 0.000 0.431 10 Y N 1.499 121.819 120.300 0.034 0.000 2.713 10 Y HA 0.771 5.320 4.550 -0.000 0.000 0.335 10 Y C -0.336 175.503 175.900 -0.101 0.000 1.222 10 Y CA -1.265 56.898 58.100 0.106 0.000 1.061 10 Y CB 1.007 39.541 38.460 0.124 0.000 1.314 10 Y HN 0.561 nan 8.280 nan 0.000 0.453 11 S N 0.410 116.209 115.700 0.164 0.000 2.638 11 S HA 0.531 5.001 4.470 -0.000 0.000 0.298 11 S C 0.670 175.350 174.600 0.133 0.000 1.111 11 S CA -0.541 57.686 58.200 0.046 0.000 1.027 11 S CB 2.292 65.624 63.200 0.221 0.000 1.064 11 S HN 0.978 nan 8.310 nan 0.000 0.525 12 R N 0.909 121.417 120.500 0.013 0.000 2.066 12 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 12 R C 0.325 176.503 176.300 -0.203 0.000 1.131 12 R CA 1.612 57.634 56.100 -0.131 0.000 0.955 12 R CB -0.527 29.602 30.300 -0.285 0.000 0.851 12 R HN 0.820 nan 8.270 nan 0.000 0.432 13 H N -0.518 118.603 119.070 0.085 0.000 2.533 13 H HA 0.372 4.928 4.556 -0.000 0.000 0.343 13 H C -2.228 173.174 175.328 0.124 0.000 1.160 13 H CA -2.784 53.309 56.048 0.075 0.000 1.218 13 H CB 1.125 30.905 29.762 0.031 0.000 1.566 13 H HN 0.026 nan 8.280 nan 0.000 0.522 14 P HA -0.000 nan 4.420 nan 0.000 0.264 14 P C -2.260 175.170 177.300 0.217 0.000 1.193 14 P CA -0.746 62.477 63.100 0.205 0.000 0.763 14 P CB -0.140 31.642 31.700 0.138 0.000 0.810 15 P HA 0.001 nan 4.420 nan 0.000 0.265 15 P C -0.556 176.836 177.300 0.154 0.000 1.193 15 P CA 0.642 63.920 63.100 0.297 0.000 0.765 15 P CB 0.719 32.690 31.700 0.453 0.000 0.823 16 E N 2.720 122.980 120.200 0.100 0.000 2.378 16 E HA 0.122 4.472 4.350 -0.000 0.000 0.282 16 E C -0.636 175.978 176.600 0.024 0.000 0.910 16 E CA -0.690 55.738 56.400 0.048 0.000 0.816 16 E CB 0.618 30.327 29.700 0.015 0.000 1.359 16 E HN 0.332 nan 8.360 nan 0.000 0.397 17 N N 2.028 120.756 118.700 0.047 0.000 2.219 17 N HA -0.059 4.681 4.740 -0.000 0.000 0.263 17 N C 1.019 176.533 175.510 0.007 0.000 1.269 17 N CA 1.863 54.938 53.050 0.042 0.000 0.831 17 N CB 0.717 39.235 38.487 0.052 0.000 1.059 17 N HN 0.928 nan 8.380 nan 0.000 0.475 18 G N 0.184 108.981 108.800 -0.005 0.000 2.162 18 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 18 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 18 G C 0.154 175.024 174.900 -0.050 0.000 0.976 18 G CA 0.862 45.950 45.100 -0.020 0.000 0.655 18 G HN 0.673 nan 8.290 nan 0.000 0.533 19 K N 1.090 121.442 120.400 -0.079 0.000 2.394 19 K HA 0.638 4.958 4.320 -0.000 0.000 0.260 19 K C -2.431 174.072 176.600 -0.162 0.000 0.967 19 K CA -2.602 53.624 56.287 -0.102 0.000 0.855 19 K CB 1.456 33.903 32.500 -0.089 0.000 1.101 19 K HN -0.024 nan 8.250 nan 0.000 0.433 20 P HA -0.018 nan 4.420 nan 0.000 0.263 20 P C -0.840 176.358 177.300 -0.170 0.000 1.168 20 P CA 0.282 63.287 63.100 -0.158 0.000 0.759 20 P CB 0.481 32.131 31.700 -0.083 0.000 0.782 21 N N 2.009 120.553 118.700 -0.260 0.000 3.439 21 N HA 0.532 5.272 4.740 -0.000 0.000 0.313 21 N C -1.647 173.848 175.510 -0.024 0.000 1.598 21 N CA -0.506 52.449 53.050 -0.159 0.000 0.830 21 N CB 1.202 39.424 38.487 -0.441 0.000 1.849 21 N HN 0.114 nan 8.380 nan 0.000 0.598 22 I N 1.491 122.148 120.570 0.144 0.000 2.569 22 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 22 I C -1.108 175.070 176.117 0.102 0.000 1.088 22 I CA -0.791 60.613 61.300 0.172 0.000 1.047 22 I CB 2.479 40.493 38.000 0.024 0.000 1.237 22 I HN 0.312 nan 8.210 nan 0.000 0.421 23 L N 7.225 128.331 121.223 -0.196 0.000 2.296 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 23 L C -0.646 175.930 176.870 -0.491 0.000 1.023 23 L CA 0.040 54.447 54.840 -0.721 0.000 0.812 23 L CB 0.912 42.105 42.059 -1.445 0.000 1.223 23 L HN 0.500 nan 8.230 nan 0.000 0.421 24 N N 3.410 121.740 118.700 -0.617 0.000 2.384 24 N HA 0.460 5.200 4.740 -0.000 0.000 0.301 24 N C -1.545 173.613 175.510 -0.586 0.000 1.133 24 N CA -0.409 52.275 53.050 -0.610 0.000 0.853 24 N CB 2.145 40.047 38.487 -0.975 0.000 1.241 24 N HN 0.577 nan 8.380 nan 0.000 0.502 25 c N 3.099 121.525 118.600 -0.290 0.000 2.660 25 c HA 0.335 4.905 4.570 -0.000 0.000 0.336 25 c C -1.190 172.956 174.090 0.093 0.000 1.058 25 c CA -0.681 55.582 56.329 -0.110 0.000 1.368 25 c CB -1.236 41.214 42.510 -0.100 0.000 1.884 25 c HN 0.661 nan 8.230 nan 0.000 0.454 26 Y N 5.216 125.542 120.300 0.044 0.000 2.367 26 Y HA 0.603 5.153 4.550 -0.000 0.000 0.342 26 Y C -0.206 175.742 175.900 0.081 0.000 0.979 26 Y CA -0.350 57.829 58.100 0.132 0.000 1.161 26 Y CB 1.263 39.897 38.460 0.291 0.000 1.155 26 Y HN 0.520 nan 8.280 nan 0.000 0.503 27 V N 6.733 126.624 119.914 -0.038 0.000 2.347 27 V HA 0.507 4.627 4.120 -0.000 0.000 0.280 27 V C 0.009 175.991 176.094 -0.186 0.000 1.021 27 V CA -0.351 61.870 62.300 -0.131 0.000 0.847 27 V CB 1.234 32.954 31.823 -0.170 0.000 0.990 27 V HN 0.883 nan 8.190 nan 0.000 0.444 28 T N 0.990 115.377 114.554 -0.279 0.000 2.864 28 T HA 0.541 4.891 4.350 -0.000 0.000 0.289 28 T C -0.117 174.393 174.700 -0.316 0.000 1.082 28 T CA -0.669 61.078 62.100 -0.588 0.000 1.009 28 T CB 1.719 69.864 68.868 -1.205 0.000 1.234 28 T HN 0.549 nan 8.240 nan 0.000 0.526 29 Q N -0.070 119.381 119.800 -0.581 0.000 2.461 29 Q HA -0.179 4.161 4.340 -0.000 0.000 0.273 29 Q C -0.683 175.327 176.000 0.017 0.000 1.163 29 Q CA 0.702 56.399 55.803 -0.178 0.000 0.929 29 Q CB -2.093 26.580 28.738 -0.108 0.000 1.334 29 Q HN 0.687 nan 8.270 nan 0.000 0.499 30 F N -2.130 117.792 119.950 -0.047 0.000 2.450 30 F HA 0.881 5.408 4.527 0.000 0.000 0.328 30 F C 0.128 176.064 175.800 0.226 0.000 1.068 30 F CA -1.090 56.873 58.000 -0.062 0.000 1.007 30 F CB 1.293 40.028 39.000 -0.443 0.000 1.251 30 F HN 0.030 nan 8.300 nan 0.000 0.492 31 H N 0.575 119.861 119.070 0.361 0.000 3.139 31 H HA 0.264 4.820 4.556 -0.000 0.000 0.325 31 H C -3.107 172.460 175.328 0.398 0.000 1.146 31 H CA -1.374 54.883 56.048 0.349 0.000 1.351 31 H CB 2.768 32.670 29.762 0.233 0.000 2.005 31 H HN 0.512 nan 8.280 nan 0.000 0.517 32 P HA 0.074 nan 4.420 nan 0.000 0.274 32 P C -2.154 175.109 177.300 -0.062 0.000 1.264 32 P CA -0.809 62.299 63.100 0.013 0.000 0.795 32 P CB 0.671 32.402 31.700 0.051 0.000 1.064 33 P HA -0.122 nan 4.420 nan 0.000 0.225 33 P C 0.776 178.033 177.300 -0.072 0.000 1.156 33 P CA 1.150 63.889 63.100 -0.601 0.000 0.787 33 P CB -0.268 30.661 31.700 -1.284 0.000 0.802 34 H N 1.079 120.090 119.070 -0.099 0.000 3.004 34 H HA 0.286 4.842 4.556 -0.000 0.000 0.316 34 H C -0.404 174.925 175.328 0.001 0.000 1.014 34 H CA 0.560 56.572 56.048 -0.061 0.000 1.454 34 H CB 0.025 29.731 29.762 -0.093 0.000 1.472 34 H HN 0.057 nan 8.280 nan 0.000 0.571 35 I N 4.288 124.537 120.570 -0.535 0.000 2.828 35 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 35 I C -1.475 174.405 176.117 -0.396 0.000 1.459 35 I CA -0.559 60.524 61.300 -0.361 0.000 1.015 35 I CB 2.222 40.014 38.000 -0.348 0.000 1.345 35 I HN 0.619 nan 8.210 nan 0.000 0.449 36 E N 7.011 127.045 120.200 -0.277 0.000 2.176 36 E HA 0.596 4.946 4.350 -0.000 0.000 0.267 36 E C -1.287 175.214 176.600 -0.166 0.000 0.893 36 E CA -0.645 55.636 56.400 -0.199 0.000 0.761 36 E CB 2.720 32.338 29.700 -0.137 0.000 1.133 36 E HN 0.367 nan 8.360 nan 0.000 0.409 37 I N 2.436 122.921 120.570 -0.142 0.000 2.466 37 I HA 0.257 4.426 4.170 -0.000 0.000 0.289 37 I C -0.581 175.477 176.117 -0.099 0.000 1.026 37 I CA -0.534 60.690 61.300 -0.127 0.000 1.078 37 I CB 1.901 39.826 38.000 -0.125 0.000 1.249 37 I HN 0.360 nan 8.210 nan 0.000 0.429 38 Q N 6.345 126.087 119.800 -0.096 0.000 2.323 38 Q HA 0.576 4.916 4.340 -0.000 0.000 0.271 38 Q C -1.273 174.673 176.000 -0.090 0.000 1.048 38 Q CA -0.710 55.042 55.803 -0.084 0.000 0.792 38 Q CB 2.707 31.402 28.738 -0.072 0.000 1.280 38 Q HN 0.575 nan 8.270 nan 0.000 0.441 39 M N 3.814 123.364 119.600 -0.083 0.000 2.277 39 M HA 0.492 4.972 4.480 -0.000 0.000 0.350 39 M C -0.897 175.370 176.300 -0.055 0.000 1.180 39 M CA -0.411 54.839 55.300 -0.083 0.000 1.103 39 M CB 0.878 33.420 32.600 -0.096 0.000 1.577 39 M HN 0.423 nan 8.290 nan 0.000 0.459 40 L N 2.416 123.612 121.223 -0.045 0.000 2.408 40 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 40 L C -0.492 176.346 176.870 -0.053 0.000 0.986 40 L CA -0.761 54.054 54.840 -0.041 0.000 0.820 40 L CB 2.279 44.300 42.059 -0.062 0.000 1.303 40 L HN 0.630 nan 8.230 nan 0.000 0.411 41 K N 3.371 123.710 120.400 -0.102 0.000 2.367 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.263 41 K C -0.417 176.064 176.600 -0.198 0.000 1.000 41 K CA -0.441 55.665 56.287 -0.301 0.000 0.891 41 K CB 0.613 32.987 32.500 -0.210 0.000 1.117 41 K HN 0.664 nan 8.250 nan 0.000 0.443 42 N N 3.343 121.922 118.700 -0.202 0.000 2.725 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 42 N C 0.534 176.027 175.510 -0.028 0.000 1.031 42 N CA 1.372 54.372 53.050 -0.084 0.000 0.720 42 N CB -1.226 37.212 38.487 -0.082 0.000 0.930 42 N HN 1.117 nan 8.380 nan 0.000 0.543 43 G N -0.985 107.816 108.800 0.001 0.000 2.189 43 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.267 43 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.267 43 G C 0.076 174.971 174.900 -0.008 0.000 0.975 43 G CA 1.070 46.179 45.100 0.016 0.000 0.644 43 G HN 0.635 nan 8.290 nan 0.000 0.537 44 K N 0.718 121.103 120.400 -0.026 0.000 2.206 44 K HA 0.477 4.797 4.320 -0.000 0.000 0.264 44 K C 0.532 177.116 176.600 -0.026 0.000 0.967 44 K CA -0.832 55.441 56.287 -0.023 0.000 0.844 44 K CB 0.712 33.199 32.500 -0.021 0.000 1.099 44 K HN 0.165 nan 8.250 nan 0.000 0.441 45 K N 5.173 125.559 120.400 -0.022 0.000 2.472 45 K HA 0.025 4.345 4.320 -0.000 0.000 0.280 45 K C -0.467 176.122 176.600 -0.018 0.000 1.028 45 K CA -0.002 56.270 56.287 -0.025 0.000 1.045 45 K CB 0.284 32.769 32.500 -0.025 0.000 0.902 45 K HN 0.523 nan 8.250 nan 0.000 0.478 46 I N 8.485 129.045 120.570 -0.017 0.000 2.416 46 I HA 0.063 4.233 4.170 -0.000 0.000 0.288 46 I C -1.004 175.102 176.117 -0.019 0.000 1.051 46 I CA -1.786 59.512 61.300 -0.005 0.000 1.375 46 I CB 1.193 39.196 38.000 0.005 0.000 1.407 46 I HN 0.734 nan 8.210 nan 0.000 0.516 47 P HA -0.148 nan 4.420 nan 0.000 0.212 47 P C 0.593 177.875 177.300 -0.029 0.000 1.179 47 P CA 0.926 64.015 63.100 -0.018 0.000 0.898 47 P CB 0.188 31.883 31.700 -0.009 0.000 0.775 48 K N 1.291 121.675 120.400 -0.026 0.000 2.243 48 K HA 0.255 4.575 4.320 -0.000 0.000 0.232 48 K C -0.881 175.675 176.600 -0.074 0.000 1.237 48 K CA -0.148 56.115 56.287 -0.040 0.000 1.161 48 K CB -0.595 31.890 32.500 -0.024 0.000 1.505 48 K HN -0.099 nan 8.250 nan 0.000 0.271 49 V N 3.726 123.585 119.914 -0.092 0.000 2.347 49 V HA 0.171 4.291 4.120 -0.000 0.000 0.280 49 V C -0.297 175.689 176.094 -0.180 0.000 1.021 49 V CA -0.774 61.440 62.300 -0.144 0.000 0.847 49 V CB 1.411 33.165 31.823 -0.115 0.000 0.990 49 V HN 0.555 nan 8.190 nan 0.000 0.444 50 E N 5.223 125.230 120.200 -0.322 0.000 2.227 50 E HA 0.475 4.825 4.350 -0.000 0.000 0.282 50 E C -0.657 175.765 176.600 -0.296 0.000 1.015 50 E CA -0.642 55.558 56.400 -0.332 0.000 0.823 50 E CB 1.270 30.695 29.700 -0.459 0.000 1.081 50 E HN 0.425 nan 8.360 nan 0.000 0.396 51 M N 2.140 121.682 119.600 -0.097 0.000 2.363 51 M HA 0.397 4.877 4.480 -0.000 0.000 0.343 51 M C 0.005 176.358 176.300 0.088 0.000 1.165 51 M CA -0.341 54.964 55.300 0.008 0.000 1.046 51 M CB 0.982 33.595 32.600 0.022 0.000 1.648 51 M HN 0.713 nan 8.290 nan 0.000 0.452 52 S N 0.050 115.846 115.700 0.161 0.000 2.694 52 S HA 0.454 4.924 4.470 -0.000 0.000 0.273 52 S C -1.018 173.690 174.600 0.180 0.000 1.180 52 S CA -0.896 57.404 58.200 0.167 0.000 0.864 52 S CB 0.775 64.097 63.200 0.204 0.000 1.198 52 S HN 0.737 nan 8.310 nan 0.000 0.499 53 D N -0.099 120.382 120.400 0.135 0.000 2.701 53 D HA -0.159 4.480 4.640 -0.000 0.000 0.235 53 D C -0.149 176.268 176.300 0.195 0.000 1.155 53 D CA 1.246 55.328 54.000 0.138 0.000 0.649 53 D CB -1.177 39.706 40.800 0.139 0.000 1.050 53 D HN 0.637 nan 8.370 nan 0.000 0.425 54 M N 0.982 120.678 119.600 0.161 0.000 2.233 54 M HA 0.362 4.841 4.480 -0.000 0.000 0.350 54 M C 0.127 176.461 176.300 0.057 0.000 1.176 54 M CA 0.348 55.763 55.300 0.192 0.000 1.150 54 M CB 0.620 33.349 32.600 0.215 0.000 1.530 54 M HN 0.262 nan 8.290 nan 0.000 0.459 55 S N 3.116 118.831 115.700 0.026 0.000 2.663 55 S HA 0.660 5.130 4.470 -0.000 0.000 0.264 55 S C -1.454 172.988 174.600 -0.262 0.000 1.112 55 S CA -1.055 56.939 58.200 -0.344 0.000 0.823 55 S CB 0.802 63.810 63.200 -0.319 0.000 1.111 55 S HN 0.679 nan 8.310 nan 0.000 0.476 56 F N 0.977 120.753 119.950 -0.290 0.000 2.593 56 F HA 0.885 5.412 4.527 -0.000 0.000 0.320 56 F C 0.709 176.243 175.800 -0.443 0.000 1.060 56 F CA -0.607 57.169 58.000 -0.373 0.000 0.940 56 F CB 1.260 40.021 39.000 -0.397 0.000 1.268 56 F HN 0.906 nan 8.300 nan 0.000 0.475 57 S N 0.183 115.763 115.700 -0.200 0.000 2.666 57 S HA 0.419 4.888 4.470 -0.000 0.000 0.279 57 S C 0.809 175.222 174.600 -0.311 0.000 1.149 57 S CA -0.684 57.337 58.200 -0.299 0.000 1.020 57 S CB 0.972 64.084 63.200 -0.145 0.000 1.127 57 S HN 0.670 nan 8.310 nan 0.000 0.537 58 K N 0.815 121.034 120.400 -0.302 0.000 2.063 58 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 58 K C 1.211 177.517 176.600 -0.491 0.000 1.048 58 K CA 1.817 57.865 56.287 -0.399 0.000 0.928 58 K CB -0.596 31.762 32.500 -0.236 0.000 0.713 58 K HN 0.836 nan 8.250 nan 0.000 0.442 59 D N -1.430 118.830 120.400 -0.233 0.000 2.338 59 D HA -0.119 4.520 4.640 -0.000 0.000 0.239 59 D C -0.342 176.004 176.300 0.077 0.000 1.095 59 D CA -0.057 53.896 54.000 -0.078 0.000 0.888 59 D CB -0.472 40.342 40.800 0.023 0.000 0.899 59 D HN 0.425 nan 8.370 nan 0.000 0.525 60 W N -0.169 121.117 121.300 -0.023 0.000 2.062 60 W HA -0.309 4.351 4.660 -0.000 0.000 0.257 60 W C 0.361 176.821 176.519 -0.098 0.000 1.024 60 W CA 0.501 57.782 57.345 -0.108 0.000 0.471 60 W CB -2.519 26.854 29.460 -0.145 0.000 2.039 60 W HN 0.217 nan 8.180 nan 0.000 1.321 61 S N 0.485 116.308 115.700 0.204 0.000 2.572 61 S HA 0.485 4.955 4.470 -0.000 0.000 0.279 61 S C -0.118 174.535 174.600 0.088 0.000 1.341 61 S CA -0.592 57.735 58.200 0.211 0.000 1.043 61 S CB 0.702 64.010 63.200 0.180 0.000 0.887 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 F N 1.523 121.308 119.950 -0.275 0.000 2.418 62 F HA 0.468 4.995 4.527 0.000 0.000 0.341 62 F C 0.058 175.664 175.800 -0.324 0.000 1.120 62 F CA -0.237 57.527 58.000 -0.393 0.000 1.232 62 F CB 0.491 38.933 39.000 -0.930 0.000 1.175 62 F HN 0.522 nan 8.300 nan 0.000 0.569 63 Y N 2.546 122.820 120.300 -0.042 0.000 2.442 63 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 63 Y C -0.740 175.276 175.900 0.193 0.000 0.976 63 Y CA -1.426 56.678 58.100 0.007 0.000 1.040 63 Y CB 1.977 40.409 38.460 -0.046 0.000 1.228 63 Y HN 0.387 nan 8.280 nan 0.000 0.451 64 I N 3.545 124.317 120.570 0.337 0.000 2.775 64 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 64 I C -2.347 174.001 176.117 0.384 0.000 1.287 64 I CA -0.864 60.657 61.300 0.368 0.000 1.029 64 I CB 1.951 40.166 38.000 0.358 0.000 1.282 64 I HN 0.465 nan 8.210 nan 0.000 0.426 65 L N 7.241 128.697 121.223 0.389 0.000 2.313 65 L HA 0.956 5.296 4.340 -0.000 0.000 0.283 65 L C -0.814 176.193 176.870 0.229 0.000 1.013 65 L CA -0.172 54.886 54.840 0.364 0.000 0.816 65 L CB 1.383 43.615 42.059 0.288 0.000 1.236 65 L HN 0.757 nan 8.230 nan 0.000 0.419 66 A N 3.763 126.669 122.820 0.144 0.000 2.331 66 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 66 A C -1.312 176.285 177.584 0.021 0.000 1.138 66 A CA -0.301 51.754 52.037 0.030 0.000 0.790 66 A CB 0.449 19.430 19.000 -0.032 0.000 1.206 66 A HN 1.008 nan 8.150 nan 0.000 0.470 67 H N -1.164 117.845 119.070 -0.102 0.000 3.037 67 H HA 0.875 5.431 4.556 -0.000 0.000 0.355 67 H C -0.737 174.521 175.328 -0.117 0.000 1.263 67 H CA -0.248 55.709 56.048 -0.153 0.000 1.129 67 H CB 1.716 31.390 29.762 -0.147 0.000 1.861 67 H HN 0.616 nan 8.280 nan 0.000 0.546 68 T N 0.043 114.545 114.554 -0.087 0.000 2.853 68 T HA 0.259 4.609 4.350 -0.000 0.000 0.311 68 T C -1.310 173.406 174.700 0.026 0.000 1.307 68 T CA -0.852 61.201 62.100 -0.078 0.000 1.019 68 T CB 1.624 70.430 68.868 -0.105 0.000 1.264 68 T HN 0.739 nan 8.240 nan 0.000 0.497 69 E N 1.460 121.697 120.200 0.061 0.000 2.366 69 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 69 E C -0.847 175.867 176.600 0.189 0.000 1.051 69 E CA -0.304 56.162 56.400 0.110 0.000 0.884 69 E CB 0.792 30.529 29.700 0.062 0.000 1.006 69 E HN 0.457 nan 8.360 nan 0.000 0.417 70 F N -1.517 118.364 119.950 -0.116 0.000 2.719 70 F HA 0.419 4.946 4.527 -0.000 0.000 0.309 70 F C -1.500 174.246 175.800 -0.090 0.000 1.138 70 F CA -0.952 56.974 58.000 -0.124 0.000 0.943 70 F CB 1.232 40.037 39.000 -0.325 0.000 1.304 70 F HN 0.102 nan 8.300 nan 0.000 0.445 71 T N 3.463 117.844 114.554 -0.288 0.000 2.864 71 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 71 T C -2.813 171.791 174.700 -0.160 0.000 1.011 71 T CA -1.161 60.727 62.100 -0.352 0.000 0.975 71 T CB 1.450 70.248 68.868 -0.118 0.000 0.962 71 T HN 0.403 nan 8.240 nan 0.000 0.448 72 P HA 0.310 nan 4.420 nan 0.000 0.269 72 P C -0.373 177.041 177.300 0.190 0.000 1.211 72 P CA -0.008 63.197 63.100 0.175 0.000 0.781 72 P CB 0.518 32.335 31.700 0.195 0.000 0.877 73 T N -0.368 114.349 114.554 0.271 0.000 2.853 73 T HA 0.144 4.494 4.350 -0.000 0.000 0.311 73 T C 0.473 175.275 174.700 0.170 0.000 1.307 73 T CA -0.567 61.640 62.100 0.178 0.000 1.019 73 T CB 1.357 70.324 68.868 0.165 0.000 1.264 73 T HN 0.490 nan 8.240 nan 0.000 0.497 74 E N -0.047 120.217 120.200 0.108 0.000 2.512 74 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 74 E C 1.225 177.870 176.600 0.075 0.000 1.083 74 E CA 1.016 57.465 56.400 0.081 0.000 0.873 74 E CB -0.118 29.613 29.700 0.051 0.000 0.897 74 E HN 0.669 nan 8.360 nan 0.000 0.514 75 T N -2.630 111.979 114.554 0.092 0.000 3.098 75 T HA 0.017 4.366 4.350 -0.000 0.000 0.246 75 T C 0.561 175.310 174.700 0.080 0.000 0.983 75 T CA -0.256 61.885 62.100 0.068 0.000 1.094 75 T CB -0.264 68.634 68.868 0.049 0.000 1.035 75 T HN -0.042 nan 8.240 nan 0.000 0.456 76 D N 3.715 124.185 120.400 0.117 0.000 2.488 76 D HA 0.244 4.884 4.640 -0.000 0.000 0.238 76 D C 0.208 176.589 176.300 0.135 0.000 1.138 76 D CA 0.810 54.858 54.000 0.079 0.000 0.873 76 D CB 1.127 42.015 40.800 0.146 0.000 1.183 76 D HN 0.666 nan 8.370 nan 0.000 0.458 77 T N -0.358 114.175 114.554 -0.035 0.000 2.863 77 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 77 T C -0.803 173.853 174.700 -0.073 0.000 1.009 77 T CA -0.834 61.343 62.100 0.129 0.000 0.989 77 T CB 0.972 69.916 68.868 0.126 0.000 1.004 77 T HN 0.190 nan 8.240 nan 0.000 0.455 78 Y N 0.396 120.876 120.300 0.300 0.000 2.499 78 Y HA 0.801 5.351 4.550 0.000 0.000 0.347 78 Y C 0.281 176.242 175.900 0.102 0.000 0.987 78 Y CA -0.922 57.254 58.100 0.127 0.000 1.044 78 Y CB 2.366 40.783 38.460 -0.072 0.000 1.245 78 Y HN 1.198 nan 8.280 nan 0.000 0.461 79 A N 0.472 123.316 122.820 0.040 0.000 2.593 79 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 79 A C -1.829 175.641 177.584 -0.190 0.000 1.126 79 A CA -0.743 51.148 52.037 -0.244 0.000 0.695 79 A CB 1.341 19.852 19.000 -0.814 0.000 1.290 79 A HN 0.833 nan 8.150 nan 0.000 0.414 80 c N 0.850 119.317 118.600 -0.222 0.000 2.346 80 c HA 0.769 5.339 4.570 -0.000 0.000 0.326 80 c C -0.057 173.933 174.090 -0.167 0.000 1.224 80 c CA -0.437 55.797 56.329 -0.158 0.000 1.408 80 c CB -0.082 42.358 42.510 -0.116 0.000 2.089 80 c HN 0.852 nan 8.230 nan 0.000 0.456 81 R N 4.544 124.959 120.500 -0.142 0.000 2.338 81 R HA 0.775 5.115 4.340 -0.000 0.000 0.317 81 R C -1.380 174.855 176.300 -0.108 0.000 0.968 81 R CA -0.296 55.732 56.100 -0.121 0.000 0.849 81 R CB 1.311 31.550 30.300 -0.102 0.000 1.128 81 R HN 0.641 nan 8.270 nan 0.000 0.448 82 V N 4.638 124.490 119.914 -0.104 0.000 2.604 82 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 82 V C -0.618 175.425 176.094 -0.085 0.000 1.043 82 V CA -0.862 61.366 62.300 -0.119 0.000 0.888 82 V CB 2.053 33.781 31.823 -0.159 0.000 0.995 82 V HN 0.728 nan 8.190 nan 0.000 0.429 83 K N 4.034 124.383 120.400 -0.084 0.000 2.323 83 K HA 0.604 4.924 4.320 -0.000 0.000 0.259 83 K C -1.050 175.548 176.600 -0.004 0.000 0.947 83 K CA -0.691 55.573 56.287 -0.039 0.000 0.819 83 K CB 1.558 34.034 32.500 -0.039 0.000 1.109 83 K HN 0.791 nan 8.250 nan 0.000 0.429 84 H N 2.080 121.097 119.070 -0.087 0.000 3.029 84 H HA 0.065 4.621 4.556 -0.000 0.000 0.358 84 H C -0.319 175.008 175.328 -0.002 0.000 1.129 84 H CA -0.424 55.582 56.048 -0.069 0.000 1.230 84 H CB 1.914 31.599 29.762 -0.130 0.000 1.827 84 H HN 0.611 nan 8.280 nan 0.000 0.530 85 D N 2.028 122.176 120.400 -0.419 0.000 2.292 85 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 85 D C 1.689 177.945 176.300 -0.074 0.000 0.994 85 D CA 1.905 55.768 54.000 -0.228 0.000 0.897 85 D CB 0.063 40.710 40.800 -0.256 0.000 0.907 85 D HN 0.538 nan 8.370 nan 0.000 0.467 86 S N -1.215 114.524 115.700 0.066 0.000 2.650 86 S HA 0.105 4.575 4.470 -0.000 0.000 0.219 86 S C 0.715 175.392 174.600 0.129 0.000 0.960 86 S CA -0.219 58.086 58.200 0.175 0.000 0.925 86 S CB -0.067 63.328 63.200 0.325 0.000 0.775 86 S HN 0.072 nan 8.310 nan 0.000 0.525 87 M N 0.505 120.163 119.600 0.097 0.000 2.327 87 M HA 0.595 5.075 4.480 -0.000 0.000 0.298 87 M C 0.807 177.127 176.300 0.033 0.000 1.065 87 M CA -0.549 54.788 55.300 0.062 0.000 0.916 87 M CB 2.167 34.804 32.600 0.061 0.000 1.630 87 M HN 0.066 nan 8.290 nan 0.000 0.442 88 A N 1.723 124.558 122.820 0.025 0.000 1.832 88 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 88 A C 0.731 178.323 177.584 0.012 0.000 1.200 88 A CA 1.199 53.245 52.037 0.016 0.000 0.610 88 A CB -0.020 18.989 19.000 0.015 0.000 0.842 88 A HN 0.754 nan 8.150 nan 0.000 0.444 89 E N 0.412 120.621 120.200 0.014 0.000 2.277 89 E HA 0.422 4.772 4.350 -0.000 0.000 0.274 89 E C -2.519 174.085 176.600 0.007 0.000 1.022 89 E CA -2.296 54.111 56.400 0.010 0.000 0.853 89 E CB 0.115 29.823 29.700 0.013 0.000 1.086 89 E HN 0.167 nan 8.360 nan 0.000 0.397 90 P HA 0.067 nan 4.420 nan 0.000 0.268 90 P C -0.468 176.825 177.300 -0.012 0.000 1.205 90 P CA 0.120 63.213 63.100 -0.011 0.000 0.771 90 P CB 0.526 32.216 31.700 -0.017 0.000 0.858 91 K N 1.480 121.866 120.400 -0.024 0.000 2.159 91 K HA 0.483 4.803 4.320 -0.000 0.000 0.266 91 K C -0.891 175.678 176.600 -0.052 0.000 0.975 91 K CA -0.361 55.912 56.287 -0.023 0.000 0.865 91 K CB 0.722 33.210 32.500 -0.021 0.000 1.087 91 K HN 0.329 nan 8.250 nan 0.000 0.446 92 T N 2.812 117.337 114.554 -0.048 0.000 2.792 92 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 92 T C -1.098 173.523 174.700 -0.131 0.000 0.990 92 T CA -0.663 61.356 62.100 -0.134 0.000 0.960 92 T CB 1.388 70.160 68.868 -0.160 0.000 0.939 92 T HN 0.274 nan 8.240 nan 0.000 0.439 93 V N 4.084 123.888 119.914 -0.184 0.000 2.409 93 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 93 V C -1.029 174.969 176.094 -0.161 0.000 1.020 93 V CA -0.981 61.276 62.300 -0.072 0.000 0.848 93 V CB 0.898 32.720 31.823 -0.001 0.000 0.990 93 V HN 0.799 nan 8.190 nan 0.000 0.430 94 Y N 2.284 122.640 120.300 0.092 0.000 2.310 94 Y HA 0.326 4.876 4.550 -0.000 0.000 0.326 94 Y C 0.077 176.103 175.900 0.210 0.000 1.151 94 Y CA -0.232 57.949 58.100 0.135 0.000 1.195 94 Y CB 0.956 39.474 38.460 0.096 0.000 1.210 94 Y HN 0.760 nan 8.280 nan 0.000 0.483 95 W N 5.144 126.553 121.300 0.181 0.000 2.381 95 W HA 0.120 4.780 4.660 -0.000 0.000 0.321 95 W C -0.488 176.124 176.519 0.156 0.000 1.407 95 W CA -0.771 56.652 57.345 0.130 0.000 1.274 95 W CB 0.278 29.790 29.460 0.087 0.000 1.310 95 W HN 0.404 nan 8.180 nan 0.000 0.551 96 D N 6.258 126.600 120.400 -0.096 0.000 2.443 96 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 96 D C 1.307 177.258 176.300 -0.582 0.000 1.097 96 D CA -0.446 53.401 54.000 -0.255 0.000 0.865 96 D CB 0.668 41.438 40.800 -0.050 0.000 1.034 96 D HN 0.657 nan 8.370 nan 0.000 0.511 97 R N 2.008 121.956 120.500 -0.919 0.000 2.307 97 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 97 R C -0.025 176.088 176.300 -0.311 0.000 1.000 97 R CA 0.621 56.206 56.100 -0.859 0.000 1.023 97 R CB 0.262 29.948 30.300 -1.024 0.000 0.908 97 R HN 0.078 nan 8.270 nan 0.000 0.473 98 D N 0.307 120.575 120.400 -0.220 0.000 2.369 98 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 98 D C 0.557 176.825 176.300 -0.052 0.000 1.077 98 D CA -0.024 53.913 54.000 -0.104 0.000 0.842 98 D CB 0.221 40.969 40.800 -0.087 0.000 0.947 98 D HN 0.266 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.574 119.600 -0.043 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.301 55.300 0.002 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411