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 1s7x_1_H 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 0.000 176.182 176.117 0.109 0.000 1.063 1 I CA 0.000 61.328 61.300 0.046 0.000 1.566 1 I CB 0.000 38.009 38.000 0.015 0.000 1.214 2 Q N 5.324 125.219 119.800 0.158 0.000 2.306 2 Q HA 0.454 4.794 4.340 -0.000 0.000 0.241 2 Q C -1.545 174.583 176.000 0.214 0.000 0.948 2 Q CA -0.624 55.330 55.803 0.252 0.000 0.886 2 Q CB 1.767 30.653 28.738 0.247 0.000 1.227 2 Q HN 0.403 nan 8.270 nan 0.000 0.457 3 K N 1.514 122.084 120.400 0.283 0.000 2.397 3 K HA 0.307 4.627 4.320 -0.000 0.000 0.253 3 K C -0.690 176.005 176.600 0.157 0.000 0.932 3 K CA -0.622 55.784 56.287 0.198 0.000 0.795 3 K CB 2.177 34.797 32.500 0.199 0.000 1.159 3 K HN 0.785 nan 8.250 nan 0.000 0.424 4 T N 1.685 116.296 114.554 0.095 0.000 2.856 4 T HA 0.331 4.681 4.350 -0.000 0.000 0.292 4 T C -2.391 172.307 174.700 -0.003 0.000 0.980 4 T CA -1.930 60.186 62.100 0.027 0.000 1.091 4 T CB 0.675 69.575 68.868 0.054 0.000 0.936 4 T HN 0.217 nan 8.240 nan 0.000 0.503 5 P HA 0.138 nan 4.420 nan 0.000 0.267 5 P C -0.604 176.699 177.300 0.004 0.000 1.205 5 P CA -0.177 62.902 63.100 -0.035 0.000 0.765 5 P CB 0.438 31.995 31.700 -0.238 0.000 0.828 6 Q N 2.434 122.259 119.800 0.041 0.000 2.259 6 Q HA 0.526 4.866 4.340 -0.000 0.000 0.249 6 Q C 0.057 176.070 176.000 0.022 0.000 0.914 6 Q CA -0.264 55.557 55.803 0.030 0.000 0.904 6 Q CB 1.194 29.950 28.738 0.028 0.000 1.213 6 Q HN 0.459 nan 8.270 nan 0.000 0.428 7 I N 1.530 122.126 120.570 0.043 0.000 2.569 7 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 7 I C -0.405 175.791 176.117 0.131 0.000 1.088 7 I CA -0.495 60.846 61.300 0.067 0.000 1.047 7 I CB 2.035 40.058 38.000 0.038 0.000 1.237 7 I HN 0.277 nan 8.210 nan 0.000 0.421 8 Q N 4.880 124.816 119.800 0.226 0.000 2.356 8 Q HA 0.679 5.018 4.340 -0.000 0.000 0.270 8 Q C -1.437 174.820 176.000 0.427 0.000 1.058 8 Q CA -0.865 55.133 55.803 0.323 0.000 0.802 8 Q CB 3.617 32.555 28.738 0.334 0.000 1.303 8 Q HN 0.390 nan 8.270 nan 0.000 0.444 9 V N 3.714 123.866 119.914 0.396 0.000 2.487 9 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 9 V C -1.189 175.185 176.094 0.467 0.000 1.028 9 V CA -0.697 61.769 62.300 0.276 0.000 0.860 9 V CB 0.596 32.542 31.823 0.205 0.000 0.991 9 V HN 0.752 nan 8.190 nan 0.000 0.427 10 Y N 1.603 121.954 120.300 0.085 0.000 2.662 10 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 10 Y C -0.363 175.481 175.900 -0.093 0.000 1.185 10 Y CA -1.276 56.922 58.100 0.162 0.000 1.074 10 Y CB 0.838 39.394 38.460 0.160 0.000 1.330 10 Y HN 0.567 nan 8.280 nan 0.000 0.458 11 S N 1.858 117.613 115.700 0.091 0.000 2.586 11 S HA 0.366 4.836 4.470 -0.000 0.000 0.274 11 S C 0.919 175.553 174.600 0.056 0.000 1.281 11 S CA -0.383 57.799 58.200 -0.029 0.000 1.035 11 S CB 1.908 65.232 63.200 0.206 0.000 0.962 11 S HN 1.052 nan 8.310 nan 0.000 0.512 12 R N 1.155 121.593 120.500 -0.103 0.000 2.091 12 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 12 R C 0.105 176.247 176.300 -0.263 0.000 1.136 12 R CA 1.268 57.233 56.100 -0.225 0.000 0.959 12 R CB -0.155 29.883 30.300 -0.436 0.000 0.856 12 R HN 0.787 nan 8.270 nan 0.000 0.437 13 H N -0.533 118.583 119.070 0.076 0.000 2.616 13 H HA 0.332 4.888 4.556 -0.000 0.000 0.353 13 H C -2.334 173.056 175.328 0.104 0.000 1.170 13 H CA -2.930 53.158 56.048 0.068 0.000 1.212 13 H CB 1.274 31.056 29.762 0.033 0.000 1.653 13 H HN -0.001 nan 8.280 nan 0.000 0.537 14 P HA -0.028 nan 4.420 nan 0.000 0.258 14 P C -2.300 175.106 177.300 0.177 0.000 1.172 14 P CA -0.521 62.685 63.100 0.176 0.000 0.762 14 P CB -0.289 31.483 31.700 0.120 0.000 0.764 15 P HA 0.125 nan 4.420 nan 0.000 0.276 15 P C -0.604 176.781 177.300 0.142 0.000 1.235 15 P CA 0.257 63.503 63.100 0.243 0.000 0.772 15 P CB 0.886 32.870 31.700 0.474 0.000 0.871 16 E N 3.003 123.248 120.200 0.074 0.000 2.302 16 E HA 0.169 4.518 4.350 -0.000 0.000 0.263 16 E C -0.719 175.886 176.600 0.009 0.000 0.897 16 E CA -0.733 55.690 56.400 0.038 0.000 0.809 16 E CB 0.619 30.328 29.700 0.015 0.000 1.270 16 E HN 0.246 nan 8.360 nan 0.000 0.410 17 N N 2.559 121.279 118.700 0.034 0.000 2.359 17 N HA 0.068 4.808 4.740 -0.000 0.000 0.261 17 N C 0.856 176.364 175.510 -0.003 0.000 1.267 17 N CA 1.802 54.868 53.050 0.026 0.000 0.864 17 N CB 1.072 39.588 38.487 0.049 0.000 1.063 17 N HN 0.912 nan 8.380 nan 0.000 0.474 18 G N 1.214 109.999 108.800 -0.024 0.000 2.176 18 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 18 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 18 G C 0.138 175.006 174.900 -0.053 0.000 0.986 18 G CA -0.053 45.030 45.100 -0.028 0.000 0.643 18 G HN 0.585 nan 8.290 nan 0.000 0.522 19 K N 1.153 121.502 120.400 -0.085 0.000 2.358 19 K HA 0.514 4.833 4.320 -0.000 0.000 0.260 19 K C -2.674 173.840 176.600 -0.143 0.000 0.956 19 K CA -2.226 54.008 56.287 -0.089 0.000 0.834 19 K CB 2.080 34.540 32.500 -0.067 0.000 1.102 19 K HN -0.074 nan 8.250 nan 0.000 0.431 20 P HA -0.017 nan 4.420 nan 0.000 0.261 20 P C -0.794 176.443 177.300 -0.104 0.000 1.173 20 P CA 0.291 63.323 63.100 -0.113 0.000 0.760 20 P CB 0.459 32.128 31.700 -0.052 0.000 0.783 21 N N 2.357 120.976 118.700 -0.135 0.000 3.157 21 N HA 0.518 5.258 4.740 -0.000 0.000 0.291 21 N C -1.488 174.119 175.510 0.161 0.000 1.515 21 N CA -0.656 52.391 53.050 -0.004 0.000 0.807 21 N CB 1.454 39.830 38.487 -0.185 0.000 1.672 21 N HN 0.107 nan 8.380 nan 0.000 0.592 22 I N 1.802 122.492 120.570 0.200 0.000 2.466 22 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 22 I C -0.736 175.326 176.117 -0.093 0.000 1.026 22 I CA -0.851 60.515 61.300 0.110 0.000 1.078 22 I CB 2.108 40.112 38.000 0.007 0.000 1.249 22 I HN 0.315 nan 8.210 nan 0.000 0.429 23 L N 7.565 128.519 121.223 -0.449 0.000 2.292 23 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 23 L C -0.377 176.159 176.870 -0.558 0.000 1.065 23 L CA 0.091 54.380 54.840 -0.918 0.000 0.806 23 L CB 0.577 41.640 42.059 -1.660 0.000 1.175 23 L HN 0.484 nan 8.230 nan 0.000 0.431 24 N N 3.152 121.461 118.700 -0.651 0.000 2.405 24 N HA 0.396 5.136 4.740 -0.000 0.000 0.299 24 N C -1.358 173.875 175.510 -0.463 0.000 1.075 24 N CA -0.335 52.374 53.050 -0.569 0.000 0.884 24 N CB 1.876 39.791 38.487 -0.953 0.000 1.194 24 N HN 0.596 nan 8.380 nan 0.000 0.491 25 c N 3.528 122.017 118.600 -0.186 0.000 2.344 25 c HA 0.452 5.022 4.570 -0.000 0.000 0.326 25 c C -1.188 172.994 174.090 0.153 0.000 1.201 25 c CA -0.710 55.605 56.329 -0.023 0.000 1.410 25 c CB -1.184 41.303 42.510 -0.038 0.000 2.070 25 c HN 0.663 nan 8.230 nan 0.000 0.445 26 Y N 5.981 126.352 120.300 0.119 0.000 2.356 26 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 26 Y C -0.672 175.341 175.900 0.188 0.000 0.958 26 Y CA -0.740 57.478 58.100 0.198 0.000 1.196 26 Y CB 1.275 39.932 38.460 0.327 0.000 1.137 26 Y HN 0.541 nan 8.280 nan 0.000 0.485 27 V N 6.443 126.346 119.914 -0.018 0.000 2.357 27 V HA 0.561 4.681 4.120 -0.000 0.000 0.284 27 V C -0.020 176.111 176.094 0.062 0.000 1.018 27 V CA -0.395 61.904 62.300 -0.003 0.000 0.841 27 V CB 1.158 32.989 31.823 0.013 0.000 0.991 27 V HN 0.857 nan 8.190 nan 0.000 0.437 28 T N 1.087 115.645 114.554 0.006 0.000 2.907 28 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 28 T C -0.116 174.685 174.700 0.168 0.000 1.066 28 T CA -0.607 61.509 62.100 0.027 0.000 1.012 28 T CB 1.851 70.582 68.868 -0.229 0.000 1.184 28 T HN 0.468 nan 8.240 nan 0.000 0.522 29 Q N -0.551 119.284 119.800 0.059 0.000 2.504 29 Q HA -0.115 4.225 4.340 -0.000 0.000 0.274 29 Q C -0.768 175.321 176.000 0.148 0.000 1.103 29 Q CA 0.909 56.755 55.803 0.071 0.000 0.962 29 Q CB -2.348 26.428 28.738 0.063 0.000 1.322 29 Q HN 0.724 nan 8.270 nan 0.000 0.500 30 F N -2.000 118.007 119.950 0.095 0.000 2.556 30 F HA 0.865 5.392 4.527 0.000 0.000 0.327 30 F C -0.172 175.800 175.800 0.287 0.000 1.059 30 F CA -1.163 56.851 58.000 0.024 0.000 0.953 30 F CB 1.547 40.371 39.000 -0.292 0.000 1.227 30 F HN 0.086 nan 8.300 nan 0.000 0.478 31 H N 1.252 120.570 119.070 0.415 0.000 3.086 31 H HA 0.445 5.001 4.556 -0.000 0.000 0.353 31 H C -3.117 172.488 175.328 0.462 0.000 1.134 31 H CA -1.718 54.578 56.048 0.413 0.000 1.248 31 H CB 2.848 32.778 29.762 0.280 0.000 1.878 31 H HN 0.496 nan 8.280 nan 0.000 0.527 32 P HA 0.138 nan 4.420 nan 0.000 0.277 32 P C -2.265 174.933 177.300 -0.169 0.000 1.271 32 P CA -1.444 61.304 63.100 -0.586 0.000 0.795 32 P CB 0.659 32.121 31.700 -0.397 0.000 1.101 33 P HA -0.130 nan 4.420 nan 0.000 0.226 33 P C 0.719 177.995 177.300 -0.039 0.000 1.153 33 P CA 1.249 63.999 63.100 -0.583 0.000 0.777 33 P CB -0.360 30.516 31.700 -1.374 0.000 0.794 34 H N 0.802 119.786 119.070 -0.144 0.000 2.886 34 H HA 0.311 4.867 4.556 -0.000 0.000 0.329 34 H C -0.403 174.888 175.328 -0.063 0.000 1.044 34 H CA 0.459 56.445 56.048 -0.103 0.000 1.456 34 H CB 0.109 29.782 29.762 -0.147 0.000 1.464 34 H HN 0.018 nan 8.280 nan 0.000 0.573 35 I N 4.139 124.373 120.570 -0.560 0.000 2.842 35 I HA 0.166 4.336 4.170 -0.000 0.000 0.297 35 I C -1.425 174.439 176.117 -0.423 0.000 1.380 35 I CA -0.515 60.558 61.300 -0.378 0.000 1.018 35 I CB 2.280 40.045 38.000 -0.392 0.000 1.311 35 I HN 0.630 nan 8.210 nan 0.000 0.439 36 E N 6.925 126.964 120.200 -0.269 0.000 2.199 36 E HA 0.612 4.962 4.350 -0.000 0.000 0.265 36 E C -1.349 175.166 176.600 -0.142 0.000 0.882 36 E CA -0.597 55.691 56.400 -0.187 0.000 0.759 36 E CB 2.677 32.304 29.700 -0.121 0.000 1.148 36 E HN 0.357 nan 8.360 nan 0.000 0.412 37 I N 2.564 123.063 120.570 -0.119 0.000 2.466 37 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 37 I C -0.564 175.507 176.117 -0.077 0.000 1.026 37 I CA -0.714 60.528 61.300 -0.098 0.000 1.078 37 I CB 1.781 39.727 38.000 -0.090 0.000 1.249 37 I HN 0.363 nan 8.210 nan 0.000 0.429 38 Q N 6.458 126.216 119.800 -0.071 0.000 2.356 38 Q HA 0.647 4.987 4.340 -0.000 0.000 0.270 38 Q C -1.177 174.784 176.000 -0.066 0.000 1.058 38 Q CA -0.823 54.942 55.803 -0.062 0.000 0.802 38 Q CB 3.415 32.121 28.738 -0.053 0.000 1.303 38 Q HN 0.541 nan 8.270 nan 0.000 0.444 39 M N 3.010 122.574 119.600 -0.061 0.000 2.363 39 M HA 0.532 5.012 4.480 -0.000 0.000 0.343 39 M C -0.973 175.309 176.300 -0.030 0.000 1.165 39 M CA -0.583 54.683 55.300 -0.057 0.000 1.046 39 M CB 1.064 33.620 32.600 -0.074 0.000 1.648 39 M HN 0.417 nan 8.290 nan 0.000 0.452 40 L N 2.405 123.616 121.223 -0.021 0.000 2.381 40 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 40 L C -0.451 176.404 176.870 -0.025 0.000 0.997 40 L CA -0.711 54.115 54.840 -0.024 0.000 0.818 40 L CB 2.062 44.091 42.059 -0.050 0.000 1.310 40 L HN 0.615 nan 8.230 nan 0.000 0.416 41 K N 2.961 123.317 120.400 -0.074 0.000 2.394 41 K HA 0.313 4.633 4.320 -0.000 0.000 0.260 41 K C -0.466 176.032 176.600 -0.171 0.000 0.967 41 K CA -0.459 55.670 56.287 -0.264 0.000 0.855 41 K CB 0.678 33.057 32.500 -0.203 0.000 1.101 41 K HN 0.694 nan 8.250 nan 0.000 0.433 42 N N 3.220 121.817 118.700 -0.172 0.000 2.727 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 42 N C 0.485 175.985 175.510 -0.017 0.000 1.048 42 N CA 1.441 54.453 53.050 -0.064 0.000 0.714 42 N CB -1.312 37.136 38.487 -0.066 0.000 0.959 42 N HN 1.110 nan 8.380 nan 0.000 0.544 43 G N -1.113 107.688 108.800 0.001 0.000 2.179 43 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 43 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 43 G C -0.010 174.887 174.900 -0.005 0.000 0.977 43 G CA 0.937 46.046 45.100 0.015 0.000 0.641 43 G HN 0.688 nan 8.290 nan 0.000 0.533 44 K N 0.501 120.890 120.400 -0.018 0.000 2.270 44 K HA 0.542 4.862 4.320 -0.000 0.000 0.255 44 K C 0.435 177.025 176.600 -0.017 0.000 0.936 44 K CA -0.939 55.339 56.287 -0.015 0.000 0.809 44 K CB 0.901 33.393 32.500 -0.014 0.000 1.131 44 K HN 0.086 nan 8.250 nan 0.000 0.427 45 K N 4.292 124.683 120.400 -0.015 0.000 2.484 45 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 45 K C -0.540 176.055 176.600 -0.008 0.000 1.013 45 K CA 0.179 56.456 56.287 -0.016 0.000 1.029 45 K CB 0.286 32.776 32.500 -0.017 0.000 0.902 45 K HN 0.532 nan 8.250 nan 0.000 0.481 46 I N 8.358 128.925 120.570 -0.005 0.000 2.325 46 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 46 I C -1.130 174.980 176.117 -0.012 0.000 1.019 46 I CA -1.886 59.418 61.300 0.006 0.000 1.302 46 I CB 1.423 39.438 38.000 0.025 0.000 1.401 46 I HN 0.664 nan 8.210 nan 0.000 0.485 47 P HA -0.067 nan 4.420 nan 0.000 0.218 47 P C 0.155 177.438 177.300 -0.029 0.000 1.152 47 P CA 0.991 64.081 63.100 -0.017 0.000 0.826 47 P CB 0.298 31.992 31.700 -0.009 0.000 0.790 48 K N 0.841 121.223 120.400 -0.030 0.000 2.244 48 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 48 K C -0.976 175.574 176.600 -0.084 0.000 1.103 48 K CA -0.318 55.940 56.287 -0.048 0.000 0.966 48 K CB 0.977 33.456 32.500 -0.035 0.000 1.429 48 K HN -0.118 nan 8.250 nan 0.000 0.434 49 V N 4.133 123.986 119.914 -0.102 0.000 2.349 49 V HA 0.106 4.226 4.120 -0.000 0.000 0.284 49 V C -0.142 175.842 176.094 -0.183 0.000 1.014 49 V CA -0.939 61.271 62.300 -0.149 0.000 0.826 49 V CB 1.406 33.164 31.823 -0.109 0.000 1.009 49 V HN 0.554 nan 8.190 nan 0.000 0.431 50 E N 3.915 123.920 120.200 -0.325 0.000 2.360 50 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 50 E C -0.474 176.010 176.600 -0.194 0.000 1.022 50 E CA -0.295 55.916 56.400 -0.315 0.000 0.887 50 E CB 1.449 30.809 29.700 -0.566 0.000 0.990 50 E HN 0.470 nan 8.360 nan 0.000 0.426 51 M N 1.815 121.375 119.600 -0.066 0.000 2.259 51 M HA 0.154 4.634 4.480 -0.000 0.000 0.304 51 M C -0.358 175.972 176.300 0.051 0.000 1.019 51 M CA -0.482 54.820 55.300 0.003 0.000 0.922 51 M CB 1.616 34.209 32.600 -0.011 0.000 1.600 51 M HN 0.450 nan 8.290 nan 0.000 0.433 52 S N 2.215 117.974 115.700 0.098 0.000 2.608 52 S HA 0.456 4.926 4.470 -0.000 0.000 0.261 52 S C -0.271 174.373 174.600 0.072 0.000 1.314 52 S CA -0.708 57.553 58.200 0.101 0.000 0.992 52 S CB 0.443 63.725 63.200 0.138 0.000 0.935 52 S HN 0.673 nan 8.310 nan 0.000 0.564 53 D N 1.015 121.450 120.400 0.057 0.000 2.329 53 D HA 0.266 4.906 4.640 -0.000 0.000 0.246 53 D C 0.354 176.674 176.300 0.032 0.000 1.111 53 D CA -0.261 53.764 54.000 0.042 0.000 0.941 53 D CB 0.648 41.469 40.800 0.035 0.000 1.169 53 D HN 0.782 nan 8.370 nan 0.000 0.441 54 M N -0.291 119.338 119.600 0.048 0.000 2.269 54 M HA 0.271 4.751 4.480 -0.000 0.000 0.350 54 M C -0.475 175.832 176.300 0.011 0.000 1.429 54 M CA 0.626 55.970 55.300 0.072 0.000 1.063 54 M CB 0.411 33.086 32.600 0.124 0.000 1.841 54 M HN -0.092 nan 8.290 nan 0.000 0.455 55 S N 3.210 118.794 115.700 -0.193 0.000 2.671 55 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 55 S C -0.994 173.345 174.600 -0.435 0.000 1.116 55 S CA -0.827 57.124 58.200 -0.415 0.000 0.912 55 S CB 1.486 64.210 63.200 -0.794 0.000 1.130 55 S HN 0.723 nan 8.310 nan 0.000 0.501 56 F N -0.770 118.917 119.950 -0.438 0.000 2.588 56 F HA 0.862 5.389 4.527 -0.000 0.000 0.314 56 F C -0.277 175.492 175.800 -0.053 0.000 1.069 56 F CA -0.799 56.945 58.000 -0.427 0.000 0.931 56 F CB 0.796 39.243 39.000 -0.921 0.000 1.260 56 F HN 0.410 nan 8.300 nan 0.000 0.465 57 S N 0.923 116.739 115.700 0.194 0.000 2.707 57 S HA 0.258 4.728 4.470 -0.000 0.000 0.276 57 S C 0.866 175.433 174.600 -0.056 0.000 1.179 57 S CA -0.688 57.553 58.200 0.068 0.000 0.992 57 S CB 1.259 64.479 63.200 0.033 0.000 1.030 57 S HN 0.817 nan 8.310 nan 0.000 0.554 58 K N 0.459 120.757 120.400 -0.169 0.000 2.504 58 K HA -0.067 4.253 4.320 -0.000 0.000 0.195 58 K C 0.151 176.486 176.600 -0.442 0.000 1.036 58 K CA 1.250 57.345 56.287 -0.321 0.000 0.984 58 K CB -0.374 31.968 32.500 -0.264 0.000 0.788 58 K HN 0.576 nan 8.250 nan 0.000 0.488 59 D N -0.931 119.316 120.400 -0.255 0.000 2.328 59 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 59 D C -0.037 176.237 176.300 -0.043 0.000 1.072 59 D CA -0.198 53.684 54.000 -0.198 0.000 0.850 59 D CB -0.372 40.395 40.800 -0.055 0.000 0.922 59 D HN 0.532 nan 8.370 nan 0.000 0.516 60 W N -0.220 121.102 121.300 0.037 0.000 0.996 60 W HA -0.268 4.392 4.660 -0.000 0.000 0.232 60 W C 0.334 176.706 176.519 -0.244 0.000 0.967 60 W CA 0.366 57.653 57.345 -0.097 0.000 0.369 60 W CB -2.085 27.287 29.460 -0.147 0.000 1.970 60 W HN 0.181 nan 8.180 nan 0.000 1.126 61 S N 0.909 116.650 115.700 0.068 0.000 2.584 61 S HA 0.656 5.126 4.470 -0.000 0.000 0.273 61 S C -0.320 174.178 174.600 -0.169 0.000 1.311 61 S CA -0.580 57.625 58.200 0.010 0.000 1.034 61 S CB 0.871 64.109 63.200 0.064 0.000 0.939 61 S HN 0.075 nan 8.310 nan 0.000 0.513 62 F N 1.895 121.671 119.950 -0.289 0.000 2.371 62 F HA 0.558 5.085 4.527 0.000 0.000 0.329 62 F C 0.228 175.607 175.800 -0.702 0.000 1.107 62 F CA -0.561 57.122 58.000 -0.529 0.000 1.137 62 F CB 0.927 39.471 39.000 -0.760 0.000 1.214 62 F HN 0.767 nan 8.300 nan 0.000 0.536 63 Y N 0.418 120.597 120.300 -0.202 0.000 2.609 63 Y HA 0.857 5.407 4.550 -0.000 0.000 0.342 63 Y C -1.515 174.498 175.900 0.188 0.000 1.058 63 Y CA -1.865 56.214 58.100 -0.035 0.000 1.055 63 Y CB 1.561 39.983 38.460 -0.064 0.000 1.292 63 Y HN 0.566 nan 8.280 nan 0.000 0.476 64 I N 2.381 123.194 120.570 0.406 0.000 2.787 64 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 64 I C -2.179 174.157 176.117 0.365 0.000 1.365 64 I CA -0.971 60.526 61.300 0.327 0.000 1.029 64 I CB 2.290 40.472 38.000 0.303 0.000 1.313 64 I HN 0.770 nan 8.210 nan 0.000 0.431 65 L N 7.177 128.608 121.223 0.346 0.000 2.313 65 L HA 0.875 5.215 4.340 -0.000 0.000 0.283 65 L C -0.626 176.366 176.870 0.204 0.000 1.013 65 L CA -0.015 55.025 54.840 0.333 0.000 0.816 65 L CB 1.426 43.669 42.059 0.307 0.000 1.236 65 L HN 0.602 nan 8.230 nan 0.000 0.419 66 A N 4.707 127.613 122.820 0.143 0.000 2.337 66 A HA 0.831 5.151 4.320 -0.000 0.000 0.329 66 A C -1.113 176.505 177.584 0.057 0.000 1.146 66 A CA -0.388 51.685 52.037 0.060 0.000 0.800 66 A CB 0.674 19.672 19.000 -0.003 0.000 1.220 66 A HN 0.952 nan 8.150 nan 0.000 0.472 67 H N -0.356 118.657 119.070 -0.094 0.000 3.037 67 H HA 0.823 5.379 4.556 0.000 0.000 0.355 67 H C -1.687 173.566 175.328 -0.126 0.000 1.263 67 H CA -0.104 55.852 56.048 -0.152 0.000 1.129 67 H CB 1.544 31.214 29.762 -0.153 0.000 1.861 67 H HN 0.745 nan 8.280 nan 0.000 0.546 68 T N 0.252 114.720 114.554 -0.144 0.000 2.853 68 T HA 0.265 4.615 4.350 -0.000 0.000 0.311 68 T C -1.140 173.543 174.700 -0.029 0.000 1.307 68 T CA -0.640 61.377 62.100 -0.139 0.000 1.019 68 T CB 1.914 70.701 68.868 -0.134 0.000 1.264 68 T HN 0.695 nan 8.240 nan 0.000 0.497 69 E N 1.363 121.576 120.200 0.022 0.000 2.390 69 E HA 0.548 4.898 4.350 -0.000 0.000 0.261 69 E C -0.772 175.921 176.600 0.155 0.000 1.076 69 E CA -0.182 56.271 56.400 0.088 0.000 0.905 69 E CB 0.584 30.322 29.700 0.063 0.000 0.984 69 E HN 0.452 nan 8.360 nan 0.000 0.427 70 F N -1.463 118.401 119.950 -0.145 0.000 2.703 70 F HA 0.397 4.924 4.527 -0.000 0.000 0.308 70 F C -1.511 174.205 175.800 -0.140 0.000 1.126 70 F CA -0.983 56.901 58.000 -0.194 0.000 0.959 70 F CB 1.171 39.862 39.000 -0.514 0.000 1.297 70 F HN 0.135 nan 8.300 nan 0.000 0.441 71 T N 4.363 118.736 114.554 -0.302 0.000 2.912 71 T HA 0.483 4.833 4.350 -0.000 0.000 0.326 71 T C -2.840 171.677 174.700 -0.304 0.000 1.080 71 T CA -1.184 60.702 62.100 -0.357 0.000 1.000 71 T CB 1.109 69.908 68.868 -0.115 0.000 1.008 71 T HN 0.388 nan 8.240 nan 0.000 0.473 72 P HA 0.222 nan 4.420 nan 0.000 0.267 72 P C 0.150 177.498 177.300 0.079 0.000 1.200 72 P CA -0.074 62.978 63.100 -0.080 0.000 0.772 72 P CB 0.492 32.178 31.700 -0.022 0.000 0.855 73 T N -1.808 112.870 114.554 0.207 0.000 2.742 73 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 73 T C 0.874 175.673 174.700 0.166 0.000 1.025 73 T CA -0.564 61.623 62.100 0.146 0.000 1.020 73 T CB 0.983 69.925 68.868 0.125 0.000 1.317 73 T HN 0.085 nan 8.240 nan 0.000 0.538 74 E N -0.052 120.213 120.200 0.108 0.000 2.204 74 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 74 E C 1.652 178.308 176.600 0.094 0.000 0.989 74 E CA 1.328 57.779 56.400 0.086 0.000 0.824 74 E CB -0.147 29.584 29.700 0.052 0.000 0.756 74 E HN 0.684 nan 8.360 nan 0.000 0.477 75 T N -0.270 114.345 114.554 0.103 0.000 2.987 75 T HA 0.043 4.393 4.350 -0.000 0.000 0.248 75 T C -0.224 174.531 174.700 0.092 0.000 0.997 75 T CA -0.319 61.828 62.100 0.078 0.000 1.013 75 T CB 0.264 69.162 68.868 0.051 0.000 1.077 75 T HN -0.009 nan 8.240 nan 0.000 0.483 76 D N 3.779 124.254 120.400 0.126 0.000 2.450 76 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 76 D C 0.488 176.854 176.300 0.109 0.000 1.162 76 D CA 0.575 54.616 54.000 0.068 0.000 0.879 76 D CB 1.031 41.885 40.800 0.091 0.000 1.163 76 D HN 0.351 nan 8.370 nan 0.000 0.472 77 T N 0.471 115.024 114.554 -0.001 0.000 2.837 77 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 77 T C -0.436 174.218 174.700 -0.077 0.000 0.984 77 T CA -0.610 61.566 62.100 0.127 0.000 1.049 77 T CB 0.608 69.583 68.868 0.177 0.000 0.947 77 T HN 0.163 nan 8.240 nan 0.000 0.472 78 Y N 0.933 121.436 120.300 0.337 0.000 2.468 78 Y HA 0.725 5.275 4.550 0.000 0.000 0.342 78 Y C 0.400 176.380 175.900 0.133 0.000 1.021 78 Y CA -0.812 57.395 58.100 0.178 0.000 1.079 78 Y CB 2.327 40.822 38.460 0.059 0.000 1.226 78 Y HN 1.173 nan 8.280 nan 0.000 0.460 79 A N 0.661 123.533 122.820 0.085 0.000 2.602 79 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 79 A C -1.867 175.648 177.584 -0.115 0.000 1.114 79 A CA -0.736 51.209 52.037 -0.154 0.000 0.683 79 A CB 1.264 19.909 19.000 -0.592 0.000 1.281 79 A HN 0.823 nan 8.150 nan 0.000 0.416 80 c N 0.524 119.038 118.600 -0.143 0.000 2.441 80 c HA 0.834 5.404 4.570 -0.000 0.000 0.318 80 c C -0.347 173.674 174.090 -0.114 0.000 1.222 80 c CA -0.461 55.806 56.329 -0.102 0.000 1.474 80 c CB 0.669 43.142 42.510 -0.062 0.000 2.125 80 c HN 0.864 nan 8.230 nan 0.000 0.479 81 R N 4.724 125.166 120.500 -0.097 0.000 2.360 81 R HA 0.732 5.072 4.340 -0.000 0.000 0.318 81 R C -1.653 174.602 176.300 -0.075 0.000 0.950 81 R CA -0.309 55.740 56.100 -0.086 0.000 0.837 81 R CB 1.496 31.749 30.300 -0.078 0.000 1.165 81 R HN 0.669 nan 8.270 nan 0.000 0.458 82 V N 4.481 124.353 119.914 -0.071 0.000 2.448 82 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 82 V C -0.576 175.482 176.094 -0.060 0.000 1.025 82 V CA -0.820 61.429 62.300 -0.086 0.000 0.859 82 V CB 1.688 33.448 31.823 -0.106 0.000 0.988 82 V HN 0.597 nan 8.190 nan 0.000 0.431 83 K N 4.195 124.558 120.400 -0.062 0.000 2.323 83 K HA 0.579 4.899 4.320 -0.000 0.000 0.259 83 K C -0.997 175.605 176.600 0.002 0.000 0.947 83 K CA -0.300 55.972 56.287 -0.024 0.000 0.819 83 K CB 0.862 33.345 32.500 -0.027 0.000 1.109 83 K HN 0.842 nan 8.250 nan 0.000 0.429 84 H N 2.622 121.643 119.070 -0.081 0.000 2.961 84 H HA 0.241 4.796 4.556 -0.000 0.000 0.371 84 H C -0.551 174.771 175.328 -0.010 0.000 1.190 84 H CA -0.461 55.546 56.048 -0.069 0.000 1.138 84 H CB 2.185 31.873 29.762 -0.122 0.000 1.816 84 H HN 0.721 nan 8.280 nan 0.000 0.551 85 D N 1.356 121.526 120.400 -0.383 0.000 2.263 85 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 85 D C 1.838 178.145 176.300 0.011 0.000 0.971 85 D CA 1.486 55.386 54.000 -0.168 0.000 0.867 85 D CB 0.072 40.740 40.800 -0.220 0.000 0.929 85 D HN 0.535 nan 8.370 nan 0.000 0.492 86 S N -0.935 114.897 115.700 0.220 0.000 2.547 86 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 86 S C 0.817 175.504 174.600 0.145 0.000 0.980 86 S CA 0.165 58.511 58.200 0.243 0.000 0.941 86 S CB -0.160 63.253 63.200 0.354 0.000 0.763 86 S HN 0.101 nan 8.310 nan 0.000 0.532 87 M N 0.491 120.161 119.600 0.117 0.000 2.259 87 M HA 0.584 5.064 4.480 -0.000 0.000 0.304 87 M C 0.964 177.290 176.300 0.043 0.000 1.019 87 M CA -0.371 54.972 55.300 0.071 0.000 0.922 87 M CB 2.120 34.760 32.600 0.067 0.000 1.600 87 M HN 0.058 nan 8.290 nan 0.000 0.433 88 A N 1.998 124.837 122.820 0.033 0.000 1.940 88 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 88 A C 0.632 178.226 177.584 0.016 0.000 1.176 88 A CA 1.522 53.571 52.037 0.021 0.000 0.631 88 A CB -0.048 18.964 19.000 0.019 0.000 0.814 88 A HN 0.774 nan 8.150 nan 0.000 0.446 89 E N -0.876 119.336 120.200 0.020 0.000 2.288 89 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 89 E C -2.932 173.677 176.600 0.014 0.000 0.885 89 E CA -2.492 53.917 56.400 0.015 0.000 0.767 89 E CB 0.795 30.504 29.700 0.016 0.000 1.220 89 E HN 0.008 nan 8.360 nan 0.000 0.427 90 P HA 0.031 nan 4.420 nan 0.000 0.267 90 P C -0.549 176.750 177.300 -0.002 0.000 1.200 90 P CA 0.183 63.281 63.100 -0.003 0.000 0.772 90 P CB 0.563 32.255 31.700 -0.013 0.000 0.855 91 K N 1.357 121.751 120.400 -0.010 0.000 2.235 91 K HA 0.428 4.748 4.320 -0.000 0.000 0.266 91 K C -0.850 175.733 176.600 -0.029 0.000 0.980 91 K CA -0.376 55.907 56.287 -0.006 0.000 0.849 91 K CB 0.741 33.241 32.500 -0.000 0.000 1.098 91 K HN 0.324 nan 8.250 nan 0.000 0.445 92 T N 2.910 117.446 114.554 -0.030 0.000 2.771 92 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 92 T C -1.225 173.420 174.700 -0.092 0.000 0.982 92 T CA -0.672 61.367 62.100 -0.102 0.000 0.978 92 T CB 1.288 70.084 68.868 -0.121 0.000 0.930 92 T HN 0.414 nan 8.240 nan 0.000 0.447 93 V N 4.656 124.490 119.914 -0.133 0.000 2.588 93 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 93 V C -1.685 174.340 176.094 -0.115 0.000 1.042 93 V CA -0.844 61.434 62.300 -0.037 0.000 0.877 93 V CB 1.134 32.989 31.823 0.054 0.000 0.996 93 V HN 0.825 nan 8.190 nan 0.000 0.425 94 Y N 4.585 124.952 120.300 0.111 0.000 2.299 94 Y HA 0.377 4.927 4.550 -0.000 0.000 0.326 94 Y C 0.051 176.087 175.900 0.227 0.000 1.164 94 Y CA 0.160 58.353 58.100 0.154 0.000 1.234 94 Y CB 1.064 39.590 38.460 0.109 0.000 1.219 94 Y HN 0.868 nan 8.280 nan 0.000 0.497 95 W N 5.324 126.748 121.300 0.206 0.000 2.322 95 W HA 0.101 4.761 4.660 -0.000 0.000 0.328 95 W C -0.562 176.075 176.519 0.197 0.000 1.395 95 W CA -0.474 56.973 57.345 0.171 0.000 1.267 95 W CB 0.252 29.799 29.460 0.146 0.000 1.259 95 W HN 0.405 nan 8.180 nan 0.000 0.560 96 D N 6.081 126.322 120.400 -0.264 0.000 2.440 96 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 96 D C 1.324 177.167 176.300 -0.761 0.000 1.084 96 D CA -0.520 53.222 54.000 -0.430 0.000 0.843 96 D CB 1.082 41.806 40.800 -0.126 0.000 1.097 96 D HN 0.671 nan 8.370 nan 0.000 0.531 97 R N 2.329 122.192 120.500 -1.061 0.000 2.237 97 R HA -0.029 4.311 4.340 -0.000 0.000 0.219 97 R C -0.211 175.974 176.300 -0.192 0.000 1.080 97 R CA 0.910 56.521 56.100 -0.814 0.000 0.995 97 R CB 0.127 29.971 30.300 -0.762 0.000 0.875 97 R HN 0.141 nan 8.270 nan 0.000 0.462 98 D N 0.935 121.239 120.400 -0.160 0.000 2.342 98 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 98 D C 0.467 176.761 176.300 -0.011 0.000 1.101 98 D CA 0.410 54.381 54.000 -0.050 0.000 0.837 98 D CB 0.754 41.522 40.800 -0.053 0.000 0.938 98 D HN 0.225 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.604 119.600 0.007 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.607 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411