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 1p4l_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 0.000 176.075 176.117 -0.069 0.000 1.063 1 I CA 0.000 61.208 61.300 -0.153 0.000 1.566 1 I CB 0.000 37.800 38.000 -0.333 0.000 1.214 2 Q N 3.289 123.081 119.800 -0.013 0.000 2.380 2 Q HA 0.536 4.876 4.340 -0.000 0.000 0.245 2 Q C -2.007 174.067 176.000 0.122 0.000 0.893 2 Q CA -0.763 55.115 55.803 0.126 0.000 0.922 2 Q CB 1.653 30.463 28.738 0.119 0.000 1.432 2 Q HN 0.545 nan 8.270 nan 0.000 0.434 3 K N 1.732 122.253 120.400 0.201 0.000 2.316 3 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 3 K C -0.885 175.770 176.600 0.092 0.000 0.934 3 K CA -0.797 55.575 56.287 0.142 0.000 0.802 3 K CB 2.189 34.787 32.500 0.165 0.000 1.171 3 K HN 0.349 nan 8.250 nan 0.000 0.426 4 T N 4.376 118.944 114.554 0.023 0.000 2.869 4 T HA 0.212 4.562 4.350 -0.000 0.000 0.295 4 T C -2.105 172.547 174.700 -0.080 0.000 0.987 4 T CA -1.146 60.910 62.100 -0.072 0.000 1.109 4 T CB 0.567 69.409 68.868 -0.043 0.000 0.932 4 T HN 0.412 nan 8.240 nan 0.000 0.518 5 P HA 0.205 nan 4.420 nan 0.000 0.274 5 P C -0.946 176.278 177.300 -0.126 0.000 1.246 5 P CA -0.614 62.384 63.100 -0.169 0.000 0.795 5 P CB 0.802 32.238 31.700 -0.440 0.000 1.006 6 Q N 0.872 120.601 119.800 -0.118 0.000 2.356 6 Q HA 0.579 4.919 4.340 -0.000 0.000 0.270 6 Q C -0.338 175.606 176.000 -0.093 0.000 1.058 6 Q CA -0.612 55.138 55.803 -0.088 0.000 0.802 6 Q CB 2.319 31.009 28.738 -0.080 0.000 1.303 6 Q HN 0.465 nan 8.270 nan 0.000 0.444 7 I N 0.985 121.533 120.570 -0.036 0.000 2.689 7 I HA 0.417 4.586 4.170 -0.000 0.000 0.299 7 I C -0.360 175.811 176.117 0.090 0.000 1.059 7 I CA -0.737 60.567 61.300 0.006 0.000 1.055 7 I CB 2.251 40.239 38.000 -0.021 0.000 1.243 7 I HN 0.278 nan 8.210 nan 0.000 0.425 8 Q N 3.816 123.726 119.800 0.183 0.000 2.263 8 Q HA 0.442 4.782 4.340 -0.000 0.000 0.266 8 Q C -1.576 174.633 176.000 0.348 0.000 1.002 8 Q CA -0.582 55.393 55.803 0.286 0.000 0.790 8 Q CB 3.371 32.320 28.738 0.352 0.000 1.272 8 Q HN 0.417 nan 8.270 nan 0.000 0.435 9 V N 4.568 124.656 119.914 0.290 0.000 2.257 9 V HA 0.337 4.457 4.120 -0.000 0.000 0.269 9 V C -0.974 175.330 176.094 0.349 0.000 1.040 9 V CA -0.576 61.834 62.300 0.184 0.000 0.813 9 V CB -0.681 31.228 31.823 0.143 0.000 1.065 9 V HN 0.581 nan 8.190 nan 0.000 0.457 10 Y N 2.059 122.437 120.300 0.130 0.000 2.630 10 Y HA 0.911 5.461 4.550 -0.000 0.000 0.337 10 Y C 0.198 176.101 175.900 0.005 0.000 1.051 10 Y CA -1.555 56.664 58.100 0.199 0.000 1.121 10 Y CB 1.357 39.901 38.460 0.140 0.000 1.299 10 Y HN 0.410 nan 8.280 nan 0.000 0.498 11 S N 1.065 116.832 115.700 0.111 0.000 2.664 11 S HA 0.567 5.037 4.470 -0.000 0.000 0.304 11 S C 0.516 175.143 174.600 0.044 0.000 1.099 11 S CA -1.043 57.134 58.200 -0.038 0.000 1.003 11 S CB 2.245 65.535 63.200 0.149 0.000 1.092 11 S HN 0.733 nan 8.310 nan 0.000 0.525 12 R N 0.870 121.317 120.500 -0.088 0.000 2.127 12 R HA 0.021 4.361 4.340 -0.000 0.000 0.219 12 R C 0.387 176.491 176.300 -0.326 0.000 1.133 12 R CA 1.279 57.204 56.100 -0.291 0.000 0.890 12 R CB -1.051 28.893 30.300 -0.593 0.000 0.804 12 R HN 0.744 nan 8.270 nan 0.000 0.443 13 H N 0.920 120.036 119.070 0.076 0.000 2.511 13 H HA 0.259 4.815 4.556 -0.000 0.000 0.346 13 H C -2.016 173.370 175.328 0.097 0.000 1.128 13 H CA -2.531 53.558 56.048 0.068 0.000 1.342 13 H CB -0.250 29.532 29.762 0.032 0.000 1.470 13 H HN 0.031 nan 8.280 nan 0.000 0.546 14 P HA -0.051 nan 4.420 nan 0.000 0.259 14 P C -2.382 175.018 177.300 0.167 0.000 1.163 14 P CA -0.433 62.765 63.100 0.163 0.000 0.760 14 P CB -0.315 31.456 31.700 0.117 0.000 0.762 15 P HA 0.007 nan 4.420 nan 0.000 0.258 15 P C -0.666 176.711 177.300 0.127 0.000 1.187 15 P CA 0.853 64.100 63.100 0.246 0.000 0.767 15 P CB 0.298 32.220 31.700 0.370 0.000 0.770 16 E N 2.763 123.004 120.200 0.068 0.000 2.325 16 E HA 0.190 4.540 4.350 -0.000 0.000 0.248 16 E C -0.682 175.921 176.600 0.005 0.000 0.912 16 E CA -0.897 55.522 56.400 0.032 0.000 0.782 16 E CB 0.475 30.184 29.700 0.014 0.000 1.264 16 E HN 0.324 nan 8.360 nan 0.000 0.417 17 N N 1.711 120.427 118.700 0.027 0.000 2.223 17 N HA -0.003 4.737 4.740 -0.000 0.000 0.271 17 N C 1.152 176.660 175.510 -0.002 0.000 1.315 17 N CA 1.699 54.763 53.050 0.023 0.000 0.835 17 N CB 0.397 38.907 38.487 0.037 0.000 1.066 17 N HN 0.898 nan 8.380 nan 0.000 0.486 18 G N 0.428 109.216 108.800 -0.019 0.000 2.217 18 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 18 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 18 G C -0.245 174.626 174.900 -0.048 0.000 0.990 18 G CA 0.019 45.105 45.100 -0.024 0.000 0.627 18 G HN 0.509 nan 8.290 nan 0.000 0.522 19 K N 1.218 121.576 120.400 -0.070 0.000 2.130 19 K HA 0.611 4.931 4.320 -0.000 0.000 0.268 19 K C -2.468 174.049 176.600 -0.139 0.000 0.983 19 K CA -2.397 53.841 56.287 -0.081 0.000 0.893 19 K CB 1.371 33.832 32.500 -0.064 0.000 1.066 19 K HN 0.089 nan 8.250 nan 0.000 0.450 20 P HA 0.201 nan 4.420 nan 0.000 0.275 20 P C -0.160 177.037 177.300 -0.173 0.000 1.270 20 P CA -0.239 62.774 63.100 -0.145 0.000 0.791 20 P CB 0.592 32.249 31.700 -0.073 0.000 1.089 21 N N -1.203 117.397 118.700 -0.165 0.000 3.428 21 N HA 0.335 5.075 4.740 -0.000 0.000 0.332 21 N C -1.933 173.644 175.510 0.111 0.000 1.452 21 N CA -0.287 52.724 53.050 -0.064 0.000 0.865 21 N CB 0.484 38.821 38.487 -0.249 0.000 1.871 21 N HN 0.141 nan 8.380 nan 0.000 0.474 22 I N 1.577 122.281 120.570 0.222 0.000 2.569 22 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 22 I C -1.034 175.091 176.117 0.013 0.000 1.088 22 I CA -0.746 60.655 61.300 0.168 0.000 1.047 22 I CB 2.395 40.423 38.000 0.047 0.000 1.237 22 I HN 0.303 nan 8.210 nan 0.000 0.421 23 L N 6.723 127.726 121.223 -0.366 0.000 2.287 23 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 23 L C -0.586 175.945 176.870 -0.565 0.000 1.022 23 L CA -0.108 54.191 54.840 -0.901 0.000 0.814 23 L CB 0.957 41.977 42.059 -1.731 0.000 1.217 23 L HN 0.483 nan 8.230 nan 0.000 0.420 24 N N 3.275 121.578 118.700 -0.660 0.000 2.405 24 N HA 0.372 5.112 4.740 -0.000 0.000 0.299 24 N C -1.302 173.928 175.510 -0.467 0.000 1.075 24 N CA -0.304 52.389 53.050 -0.595 0.000 0.884 24 N CB 2.046 39.958 38.487 -0.959 0.000 1.194 24 N HN 0.564 nan 8.380 nan 0.000 0.491 25 c N 3.925 122.421 118.600 -0.173 0.000 2.437 25 c HA 0.318 4.888 4.570 -0.000 0.000 0.307 25 c C -0.811 173.366 174.090 0.144 0.000 1.093 25 c CA -0.742 55.575 56.329 -0.020 0.000 1.463 25 c CB -1.611 40.863 42.510 -0.061 0.000 1.926 25 c HN 0.661 nan 8.230 nan 0.000 0.420 26 Y N 5.794 126.170 120.300 0.127 0.000 2.595 26 Y HA 0.512 5.062 4.550 -0.000 0.000 0.347 26 Y C -0.112 175.833 175.900 0.075 0.000 1.025 26 Y CA -0.271 57.929 58.100 0.168 0.000 1.295 26 Y CB 0.611 39.267 38.460 0.326 0.000 1.147 26 Y HN 0.514 nan 8.280 nan 0.000 0.515 27 V N 6.639 126.502 119.914 -0.084 0.000 2.368 27 V HA 0.366 4.486 4.120 -0.000 0.000 0.266 27 V C 0.334 176.251 176.094 -0.294 0.000 1.045 27 V CA 0.032 62.214 62.300 -0.197 0.000 0.899 27 V CB 0.535 32.226 31.823 -0.221 0.000 1.006 27 V HN 0.835 nan 8.190 nan 0.000 0.470 28 T N 1.442 115.743 114.554 -0.421 0.000 2.864 28 T HA 0.546 4.896 4.350 -0.000 0.000 0.289 28 T C -0.354 174.155 174.700 -0.319 0.000 1.082 28 T CA -0.587 61.060 62.100 -0.756 0.000 1.009 28 T CB 1.822 69.666 68.868 -1.707 0.000 1.234 28 T HN 0.665 nan 8.240 nan 0.000 0.526 29 Q N 0.243 119.821 119.800 -0.371 0.000 2.470 29 Q HA -0.138 4.202 4.340 -0.000 0.000 0.294 29 Q C -0.811 175.286 176.000 0.163 0.000 1.356 29 Q CA 0.606 56.406 55.803 -0.006 0.000 0.805 29 Q CB -2.539 26.195 28.738 -0.006 0.000 1.157 29 Q HN 0.709 nan 8.270 nan 0.000 0.431 30 F N -2.540 117.456 119.950 0.076 0.000 2.654 30 F HA 0.926 5.453 4.527 -0.000 0.000 0.334 30 F C -0.226 175.820 175.800 0.410 0.000 1.078 30 F CA -1.303 56.762 58.000 0.109 0.000 0.986 30 F CB 1.723 40.658 39.000 -0.108 0.000 1.362 30 F HN 0.091 nan 8.300 nan 0.000 0.498 31 H N -0.360 118.973 119.070 0.439 0.000 3.139 31 H HA 0.330 4.886 4.556 -0.000 0.000 0.325 31 H C -3.341 172.244 175.328 0.428 0.000 1.146 31 H CA -1.531 54.741 56.048 0.374 0.000 1.351 31 H CB 2.585 32.510 29.762 0.271 0.000 2.005 31 H HN 0.390 nan 8.280 nan 0.000 0.517 32 P HA 0.081 nan 4.420 nan 0.000 0.272 32 P C -1.958 175.203 177.300 -0.231 0.000 1.254 32 P CA -0.842 62.166 63.100 -0.154 0.000 0.795 32 P CB 0.607 32.278 31.700 -0.048 0.000 1.022 33 P HA -0.124 nan 4.420 nan 0.000 0.229 33 P C 0.237 177.466 177.300 -0.118 0.000 1.160 33 P CA 1.157 63.767 63.100 -0.815 0.000 0.777 33 P CB -0.294 30.620 31.700 -1.309 0.000 0.814 34 H N 1.325 120.270 119.070 -0.208 0.000 3.138 34 H HA 0.339 4.895 4.556 -0.000 0.000 0.275 34 H C -0.304 174.935 175.328 -0.148 0.000 0.997 34 H CA -0.010 55.946 56.048 -0.154 0.000 1.460 34 H CB -0.988 28.667 29.762 -0.178 0.000 1.524 34 H HN 0.037 nan 8.280 nan 0.000 0.532 35 I N 3.532 124.002 120.570 -0.166 0.000 2.994 35 I HA 0.345 4.515 4.170 -0.000 0.000 0.306 35 I C -1.342 174.652 176.117 -0.204 0.000 1.195 35 I CA -0.841 60.304 61.300 -0.258 0.000 1.001 35 I CB 2.033 39.921 38.000 -0.187 0.000 1.244 35 I HN 0.646 nan 8.210 nan 0.000 0.437 36 E N 6.650 126.723 120.200 -0.211 0.000 2.241 36 E HA 0.435 4.784 4.350 -0.000 0.000 0.263 36 E C -1.775 174.749 176.600 -0.127 0.000 0.882 36 E CA -0.668 55.650 56.400 -0.136 0.000 0.769 36 E CB 1.555 31.178 29.700 -0.128 0.000 1.185 36 E HN 0.381 nan 8.360 nan 0.000 0.415 37 I N 3.235 123.744 120.570 -0.102 0.000 2.474 37 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 37 I C -0.090 175.976 176.117 -0.085 0.000 1.005 37 I CA -0.640 60.598 61.300 -0.103 0.000 1.113 37 I CB 1.600 39.543 38.000 -0.096 0.000 1.289 37 I HN 0.613 nan 8.210 nan 0.000 0.436 38 Q N 5.274 125.021 119.800 -0.090 0.000 2.421 38 Q HA 0.674 5.014 4.340 -0.000 0.000 0.280 38 Q C -1.201 174.744 176.000 -0.093 0.000 1.085 38 Q CA -0.892 54.861 55.803 -0.083 0.000 0.807 38 Q CB 3.703 32.397 28.738 -0.075 0.000 1.405 38 Q HN 0.498 nan 8.270 nan 0.000 0.419 39 M N 2.513 122.061 119.600 -0.086 0.000 2.383 39 M HA 0.535 5.015 4.480 -0.000 0.000 0.325 39 M C -1.141 175.116 176.300 -0.071 0.000 1.092 39 M CA -0.638 54.609 55.300 -0.089 0.000 0.961 39 M CB 1.523 34.067 32.600 -0.094 0.000 1.672 39 M HN 0.398 nan 8.290 nan 0.000 0.438 40 L N 3.930 125.105 121.223 -0.079 0.000 2.333 40 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 40 L C 0.973 177.781 176.870 -0.103 0.000 1.004 40 L CA -0.770 54.019 54.840 -0.085 0.000 0.820 40 L CB 1.585 43.576 42.059 -0.114 0.000 1.247 40 L HN 0.700 nan 8.230 nan 0.000 0.416 41 K N 1.266 121.581 120.400 -0.142 0.000 2.437 41 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 41 K C 0.040 176.401 176.600 -0.398 0.000 1.024 41 K CA 0.418 56.477 56.287 -0.380 0.000 1.148 41 K CB 0.311 32.703 32.500 -0.180 0.000 0.860 41 K HN 0.691 nan 8.250 nan 0.000 0.515 42 N N -1.338 117.250 118.700 -0.186 0.000 2.450 42 N HA -0.032 4.708 4.740 -0.000 0.000 0.332 42 N C 0.579 176.086 175.510 -0.004 0.000 0.928 42 N CA 1.019 54.022 53.050 -0.078 0.000 1.332 42 N CB 0.427 38.870 38.487 -0.073 0.000 2.342 42 N HN 0.389 nan 8.380 nan 0.000 1.119 43 G N 0.609 109.390 108.800 -0.032 0.000 3.859 43 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 43 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 43 G C -0.344 174.538 174.900 -0.031 0.000 0.892 43 G CA -0.373 44.717 45.100 -0.016 0.000 0.858 43 G HN 0.021 nan 8.290 nan 0.000 0.625 44 K N 1.094 121.471 120.400 -0.038 0.000 2.110 44 K HA 0.500 4.820 4.320 -0.000 0.000 0.263 44 K C 0.295 176.872 176.600 -0.038 0.000 0.975 44 K CA -0.648 55.620 56.287 -0.033 0.000 0.895 44 K CB 2.101 34.586 32.500 -0.026 0.000 1.060 44 K HN 0.114 nan 8.250 nan 0.000 0.448 45 K N 1.592 121.972 120.400 -0.032 0.000 2.285 45 K HA 0.112 4.432 4.320 -0.000 0.000 0.255 45 K C -0.384 176.200 176.600 -0.027 0.000 1.000 45 K CA 0.261 56.527 56.287 -0.034 0.000 0.887 45 K CB 0.406 32.888 32.500 -0.029 0.000 0.997 45 K HN 0.436 nan 8.250 nan 0.000 0.510 46 I N 1.853 122.406 120.570 -0.027 0.000 2.785 46 I HA 0.224 4.394 4.170 -0.000 0.000 0.302 46 I C -2.024 174.082 176.117 -0.018 0.000 1.069 46 I CA -2.798 58.494 61.300 -0.014 0.000 1.045 46 I CB 2.104 40.099 38.000 -0.009 0.000 1.236 46 I HN 0.550 nan 8.210 nan 0.000 0.429 47 P HA -0.174 nan 4.420 nan 0.000 0.067 47 P C 0.163 177.447 177.300 -0.026 0.000 0.765 47 P CA 0.927 64.021 63.100 -0.011 0.000 0.964 47 P CB -0.439 31.261 31.700 -0.000 0.000 1.679 48 K N -1.477 118.906 120.400 -0.030 0.000 3.294 48 K HA -0.283 4.037 4.320 -0.000 0.000 0.307 48 K C 0.306 176.870 176.600 -0.059 0.000 1.189 48 K CA 1.176 57.440 56.287 -0.039 0.000 0.951 48 K CB -1.209 31.274 32.500 -0.029 0.000 1.253 48 K HN 0.174 nan 8.250 nan 0.000 0.417 49 V N -0.928 118.942 119.914 -0.073 0.000 3.697 49 V HA -0.280 3.840 4.120 -0.000 0.000 0.527 49 V C 0.200 176.194 176.094 -0.166 0.000 0.682 49 V CA 1.349 63.575 62.300 -0.124 0.000 2.086 49 V CB -0.168 31.580 31.823 -0.126 0.000 2.493 49 V HN 0.312 nan 8.190 nan 0.000 0.516 50 E N 3.644 123.659 120.200 -0.307 0.000 2.194 50 E HA 0.408 4.758 4.350 -0.000 0.000 0.284 50 E C -0.310 176.071 176.600 -0.365 0.000 1.035 50 E CA -0.651 55.526 56.400 -0.371 0.000 0.836 50 E CB 0.986 30.334 29.700 -0.588 0.000 1.070 50 E HN 0.458 nan 8.360 nan 0.000 0.401 51 M N 2.651 122.167 119.600 -0.140 0.000 2.111 51 M HA 0.123 4.603 4.480 -0.000 0.000 0.351 51 M C 0.177 176.507 176.300 0.050 0.000 1.214 51 M CA -0.309 54.968 55.300 -0.039 0.000 1.120 51 M CB 0.743 33.340 32.600 -0.005 0.000 1.443 51 M HN 0.357 nan 8.290 nan 0.000 0.429 52 S N 2.209 117.985 115.700 0.126 0.000 2.563 52 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 52 S C -0.186 174.506 174.600 0.153 0.000 1.331 52 S CA -0.050 58.262 58.200 0.186 0.000 1.047 52 S CB 0.344 63.689 63.200 0.241 0.000 0.859 52 S HN 0.579 nan 8.310 nan 0.000 0.514 53 D N 3.497 123.980 120.400 0.139 0.000 2.424 53 D HA 0.195 4.835 4.640 -0.000 0.000 0.244 53 D C 0.697 177.097 176.300 0.167 0.000 1.134 53 D CA 0.048 54.127 54.000 0.131 0.000 0.881 53 D CB 0.450 41.313 40.800 0.104 0.000 1.191 53 D HN 0.521 nan 8.370 nan 0.000 0.445 54 M N 0.693 120.407 119.600 0.189 0.000 2.226 54 M HA 0.447 4.927 4.480 -0.000 0.000 0.324 54 M C -0.029 176.425 176.300 0.256 0.000 1.112 54 M CA -0.480 54.973 55.300 0.255 0.000 1.176 54 M CB 0.179 32.947 32.600 0.279 0.000 1.430 54 M HN 0.336 nan 8.290 nan 0.000 0.462 55 S N 0.753 116.637 115.700 0.306 0.000 2.672 55 S HA 0.922 5.392 4.470 -0.000 0.000 0.271 55 S C -1.090 173.666 174.600 0.260 0.000 1.171 55 S CA -0.963 57.355 58.200 0.198 0.000 0.817 55 S CB 1.598 64.811 63.200 0.021 0.000 1.150 55 S HN 1.047 nan 8.310 nan 0.000 0.478 56 F N -0.344 119.556 119.950 -0.083 0.000 2.626 56 F HA 0.888 5.415 4.527 -0.000 0.000 0.311 56 F C -0.362 175.260 175.800 -0.296 0.000 1.088 56 F CA -0.634 57.213 58.000 -0.255 0.000 0.949 56 F CB 1.239 39.878 39.000 -0.601 0.000 1.322 56 F HN 0.879 nan 8.300 nan 0.000 0.461 57 S N 0.709 116.318 115.700 -0.152 0.000 2.713 57 S HA 0.405 4.875 4.470 -0.000 0.000 0.283 57 S C 0.645 175.106 174.600 -0.231 0.000 1.161 57 S CA -0.715 57.319 58.200 -0.277 0.000 0.999 57 S CB 1.683 64.681 63.200 -0.336 0.000 1.039 57 S HN 0.841 nan 8.310 nan 0.000 0.548 58 K N 0.892 121.098 120.400 -0.324 0.000 2.148 58 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 58 K C 1.489 177.687 176.600 -0.670 0.000 1.050 58 K CA 2.183 58.191 56.287 -0.466 0.000 0.932 58 K CB -0.668 31.634 32.500 -0.330 0.000 0.717 58 K HN 0.875 nan 8.250 nan 0.000 0.462 59 D N -1.168 119.015 120.400 -0.362 0.000 2.378 59 D HA -0.212 4.428 4.640 -0.000 0.000 0.222 59 D C 0.303 176.562 176.300 -0.067 0.000 0.980 59 D CA 0.875 54.736 54.000 -0.232 0.000 0.907 59 D CB -0.343 40.438 40.800 -0.031 0.000 0.899 59 D HN 0.605 nan 8.370 nan 0.000 0.527 60 W N -0.351 120.952 121.300 0.005 0.000 0.999 60 W HA -0.287 4.373 4.660 -0.000 0.000 0.229 60 W C 0.593 176.925 176.519 -0.313 0.000 0.956 60 W CA 0.437 57.694 57.345 -0.148 0.000 0.366 60 W CB -2.289 27.080 29.460 -0.151 0.000 1.957 60 W HN 0.180 nan 8.180 nan 0.000 1.176 61 S N 1.351 117.096 115.700 0.075 0.000 2.568 61 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 61 S C -0.260 174.295 174.600 -0.075 0.000 1.338 61 S CA -0.351 57.873 58.200 0.040 0.000 1.045 61 S CB 0.641 63.940 63.200 0.166 0.000 0.873 61 S HN 0.080 nan 8.310 nan 0.000 0.516 62 F N 1.117 120.969 119.950 -0.163 0.000 2.370 62 F HA 0.594 5.121 4.527 -0.000 0.000 0.324 62 F C 0.193 175.962 175.800 -0.052 0.000 1.116 62 F CA -0.453 57.391 58.000 -0.261 0.000 1.123 62 F CB 0.657 39.120 39.000 -0.896 0.000 1.238 62 F HN 0.536 nan 8.300 nan 0.000 0.536 63 Y N 1.173 121.545 120.300 0.119 0.000 2.634 63 Y HA 0.784 5.334 4.550 -0.000 0.000 0.340 63 Y C -0.437 175.624 175.900 0.267 0.000 1.058 63 Y CA -1.699 56.496 58.100 0.158 0.000 1.081 63 Y CB 2.127 40.616 38.460 0.049 0.000 1.295 63 Y HN 0.482 nan 8.280 nan 0.000 0.487 64 I N 1.155 121.926 120.570 0.335 0.000 2.614 64 I HA 0.382 4.552 4.170 -0.000 0.000 0.300 64 I C -2.475 173.821 176.117 0.298 0.000 1.825 64 I CA -0.623 60.864 61.300 0.311 0.000 0.951 64 I CB 1.573 39.754 38.000 0.302 0.000 1.487 64 I HN 0.515 nan 8.210 nan 0.000 0.581 65 L N 6.481 127.889 121.223 0.309 0.000 2.376 65 L HA 0.903 5.243 4.340 -0.000 0.000 0.275 65 L C -0.829 176.169 176.870 0.213 0.000 0.987 65 L CA -0.047 54.988 54.840 0.326 0.000 0.828 65 L CB 1.519 43.793 42.059 0.359 0.000 1.249 65 L HN 0.634 nan 8.230 nan 0.000 0.409 66 A N 3.707 126.598 122.820 0.119 0.000 2.260 66 A HA 0.735 5.055 4.320 -0.000 0.000 0.314 66 A C -1.189 176.381 177.584 -0.024 0.000 1.257 66 A CA -0.291 51.739 52.037 -0.011 0.000 0.871 66 A CB 0.035 19.005 19.000 -0.050 0.000 1.166 66 A HN 0.955 nan 8.150 nan 0.000 0.522 67 H N -0.967 118.064 119.070 -0.065 0.000 2.851 67 H HA 0.854 5.410 4.556 -0.000 0.000 0.372 67 H C -0.783 174.488 175.328 -0.095 0.000 1.158 67 H CA -0.495 55.484 56.048 -0.114 0.000 1.159 67 H CB 1.929 31.633 29.762 -0.096 0.000 1.757 67 H HN 0.418 nan 8.280 nan 0.000 0.546 68 T N 2.381 116.904 114.554 -0.052 0.000 3.172 68 T HA 0.164 4.514 4.350 -0.000 0.000 0.320 68 T C -1.150 173.558 174.700 0.014 0.000 1.085 68 T CA -0.975 61.102 62.100 -0.038 0.000 1.052 68 T CB 0.760 69.581 68.868 -0.080 0.000 1.107 68 T HN 0.853 nan 8.240 nan 0.000 0.458 69 E N 4.541 124.790 120.200 0.082 0.000 2.502 69 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 69 E C -0.577 176.143 176.600 0.200 0.000 0.974 69 E CA -0.023 56.453 56.400 0.128 0.000 0.936 69 E CB 0.007 29.758 29.700 0.086 0.000 0.926 69 E HN 0.509 nan 8.360 nan 0.000 0.459 70 F N -1.095 118.774 119.950 -0.135 0.000 2.678 70 F HA 0.529 5.056 4.527 -0.000 0.000 0.308 70 F C -1.419 174.270 175.800 -0.186 0.000 1.118 70 F CA -1.390 56.508 58.000 -0.169 0.000 0.959 70 F CB 1.402 40.186 39.000 -0.360 0.000 1.305 70 F HN 0.128 nan 8.300 nan 0.000 0.443 71 T N 5.354 119.686 114.554 -0.370 0.000 2.963 71 T HA 0.407 4.757 4.350 -0.000 0.000 0.343 71 T C -2.302 172.177 174.700 -0.368 0.000 1.146 71 T CA -0.954 60.886 62.100 -0.433 0.000 1.016 71 T CB 1.051 69.831 68.868 -0.146 0.000 1.046 71 T HN 0.523 nan 8.240 nan 0.000 0.496 72 P HA 0.284 nan 4.420 nan 0.000 0.321 72 P C 0.642 177.996 177.300 0.089 0.000 1.338 72 P CA 0.316 63.316 63.100 -0.166 0.000 0.764 72 P CB 0.597 32.208 31.700 -0.149 0.000 1.641 73 T N -3.034 111.646 114.554 0.211 0.000 4.239 73 T HA -0.083 4.267 4.350 -0.000 0.000 0.159 73 T C -0.087 174.712 174.700 0.164 0.000 2.210 73 T CA 0.377 62.567 62.100 0.149 0.000 1.146 73 T CB -1.776 67.150 68.868 0.096 0.000 2.574 73 T HN 0.473 nan 8.240 nan 0.000 0.238 74 E N 0.722 121.013 120.200 0.152 0.000 2.662 74 E HA 0.176 4.526 4.350 -0.000 0.000 0.187 74 E C 1.338 178.015 176.600 0.129 0.000 0.924 74 E CA 0.620 57.094 56.400 0.123 0.000 1.330 74 E CB 1.032 30.773 29.700 0.069 0.000 1.136 74 E HN 0.787 nan 8.360 nan 0.000 0.569 75 T N -0.140 114.511 114.554 0.162 0.000 2.452 75 T HA -0.148 4.201 4.350 -0.000 0.000 0.251 75 T C 0.777 175.551 174.700 0.123 0.000 1.232 75 T CA 1.279 63.462 62.100 0.138 0.000 1.226 75 T CB -0.189 68.783 68.868 0.173 0.000 0.864 75 T HN -0.069 nan 8.240 nan 0.000 0.399 76 D N 0.581 121.078 120.400 0.163 0.000 2.585 76 D HA 0.450 5.090 4.640 -0.000 0.000 0.254 76 D C -0.535 175.850 176.300 0.141 0.000 1.067 76 D CA -0.425 53.607 54.000 0.054 0.000 1.090 76 D CB 1.636 42.357 40.800 -0.132 0.000 1.408 76 D HN 0.595 nan 8.370 nan 0.000 0.554 77 T N -1.442 113.160 114.554 0.080 0.000 2.767 77 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 77 T C -0.794 174.039 174.700 0.223 0.000 0.973 77 T CA -0.509 61.759 62.100 0.280 0.000 0.996 77 T CB 0.110 69.126 68.868 0.247 0.000 0.927 77 T HN 0.148 nan 8.240 nan 0.000 0.456 78 Y N 1.794 122.342 120.300 0.413 0.000 2.387 78 Y HA 0.736 5.286 4.550 -0.000 0.000 0.330 78 Y C 0.597 176.557 175.900 0.101 0.000 1.133 78 Y CA -0.660 57.561 58.100 0.202 0.000 1.152 78 Y CB 1.792 40.296 38.460 0.073 0.000 1.215 78 Y HN 1.158 nan 8.280 nan 0.000 0.466 79 A N 0.611 123.421 122.820 -0.016 0.000 2.568 79 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 79 A C -1.809 175.667 177.584 -0.180 0.000 1.159 79 A CA -0.723 51.160 52.037 -0.257 0.000 0.679 79 A CB 1.296 19.793 19.000 -0.838 0.000 1.285 79 A HN 0.792 nan 8.150 nan 0.000 0.428 80 c N 0.503 118.990 118.600 -0.189 0.000 2.432 80 c HA 0.739 5.309 4.570 -0.000 0.000 0.334 80 c C -0.301 173.706 174.090 -0.138 0.000 1.155 80 c CA -0.451 55.796 56.329 -0.137 0.000 1.335 80 c CB 0.107 42.557 42.510 -0.100 0.000 1.964 80 c HN 0.851 nan 8.230 nan 0.000 0.444 81 R N 4.752 125.175 120.500 -0.128 0.000 2.229 81 R HA 0.672 5.012 4.340 -0.000 0.000 0.332 81 R C -1.302 174.937 176.300 -0.103 0.000 0.989 81 R CA -0.256 55.778 56.100 -0.111 0.000 0.842 81 R CB 1.036 31.277 30.300 -0.099 0.000 1.119 81 R HN 0.634 nan 8.270 nan 0.000 0.456 82 V N 5.916 125.768 119.914 -0.104 0.000 2.311 82 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 82 V C -0.059 175.974 176.094 -0.100 0.000 1.022 82 V CA -0.629 61.598 62.300 -0.122 0.000 0.830 82 V CB 1.285 33.014 31.823 -0.158 0.000 1.012 82 V HN 0.725 nan 8.190 nan 0.000 0.452 83 K N 3.927 124.267 120.400 -0.099 0.000 2.144 83 K HA 0.580 4.900 4.320 -0.000 0.000 0.270 83 K C -0.606 175.950 176.600 -0.073 0.000 1.005 83 K CA -0.567 55.670 56.287 -0.083 0.000 0.932 83 K CB 0.894 33.337 32.500 -0.094 0.000 1.021 83 K HN 0.754 nan 8.250 nan 0.000 0.462 84 H N 0.222 119.183 119.070 -0.181 0.000 3.057 84 H HA 0.101 4.657 4.556 -0.000 0.000 0.308 84 H C -0.194 175.064 175.328 -0.116 0.000 1.276 84 H CA 0.180 56.108 56.048 -0.201 0.000 1.325 84 H CB 1.288 30.918 29.762 -0.221 0.000 1.963 84 H HN 0.621 nan 8.280 nan 0.000 0.524 85 A N 3.023 125.667 122.820 -0.294 0.000 1.849 85 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 85 A C 2.418 180.115 177.584 0.190 0.000 1.225 85 A CA 3.666 55.675 52.037 -0.046 0.000 0.653 85 A CB -1.488 17.443 19.000 -0.115 0.000 0.844 85 A HN 1.182 nan 8.150 nan 0.000 0.453 86 S N 0.005 115.938 115.700 0.389 0.000 2.502 86 S HA -0.306 4.163 4.470 -0.000 0.000 0.288 86 S C 1.118 175.796 174.600 0.129 0.000 1.186 86 S CA 1.958 60.307 58.200 0.247 0.000 1.182 86 S CB -1.136 62.176 63.200 0.188 0.000 1.135 86 S HN 0.532 nan 8.310 nan 0.000 0.442 87 M N 1.053 120.725 119.600 0.120 0.000 2.228 87 M HA 0.479 4.959 4.480 -0.000 0.000 0.326 87 M C 1.659 177.981 176.300 0.037 0.000 1.122 87 M CA 0.153 55.481 55.300 0.046 0.000 1.161 87 M CB 0.780 33.388 32.600 0.012 0.000 1.437 87 M HN 0.368 nan 8.290 nan 0.000 0.465 88 A N 1.792 124.624 122.820 0.020 0.000 1.831 88 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 88 A C 0.759 178.346 177.584 0.006 0.000 1.223 88 A CA 1.056 53.101 52.037 0.014 0.000 0.604 88 A CB -0.056 18.950 19.000 0.011 0.000 0.878 88 A HN 0.836 nan 8.150 nan 0.000 0.450 89 E N -0.570 119.631 120.200 0.002 0.000 2.249 89 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 89 E C -2.680 173.913 176.600 -0.012 0.000 0.950 89 E CA -2.504 53.894 56.400 -0.004 0.000 0.827 89 E CB 1.134 30.833 29.700 -0.002 0.000 1.220 89 E HN 0.042 nan 8.360 nan 0.000 0.411 90 P HA -0.031 nan 4.420 nan 0.000 0.263 90 P C -1.083 176.197 177.300 -0.034 0.000 1.247 90 P CA 0.382 63.462 63.100 -0.033 0.000 0.876 90 P CB 0.106 31.785 31.700 -0.036 0.000 0.928 91 K N 3.178 123.554 120.400 -0.040 0.000 2.339 91 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 91 K C -0.375 176.192 176.600 -0.054 0.000 1.050 91 K CA 0.101 56.366 56.287 -0.037 0.000 0.956 91 K CB 0.353 32.828 32.500 -0.042 0.000 0.990 91 K HN 0.302 nan 8.250 nan 0.000 0.475 92 T N 2.047 116.573 114.554 -0.047 0.000 2.950 92 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 92 T C -0.948 173.712 174.700 -0.067 0.000 1.035 92 T CA -0.713 61.334 62.100 -0.089 0.000 1.028 92 T CB 1.790 70.586 68.868 -0.120 0.000 1.109 92 T HN 0.334 nan 8.240 nan 0.000 0.514 93 V N 1.589 121.432 119.914 -0.117 0.000 2.777 93 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 93 V C -1.552 174.495 176.094 -0.079 0.000 1.112 93 V CA -1.045 61.239 62.300 -0.027 0.000 0.917 93 V CB 1.674 33.509 31.823 0.021 0.000 1.018 93 V HN 0.816 nan 8.190 nan 0.000 0.426 94 Y N 1.996 122.354 120.300 0.097 0.000 2.320 94 Y HA 0.447 4.997 4.550 -0.000 0.000 0.324 94 Y C 0.153 176.186 175.900 0.223 0.000 1.190 94 Y CA 0.102 58.291 58.100 0.149 0.000 1.215 94 Y CB 1.134 39.661 38.460 0.112 0.000 1.221 94 Y HN 0.785 nan 8.280 nan 0.000 0.486 95 W N 4.020 125.463 121.300 0.238 0.000 2.112 95 W HA 0.246 4.906 4.660 -0.000 0.000 0.349 95 W C -0.529 176.100 176.519 0.183 0.000 1.289 95 W CA -0.452 56.992 57.345 0.165 0.000 1.256 95 W CB 0.570 30.115 29.460 0.142 0.000 1.148 95 W HN 0.440 nan 8.180 nan 0.000 0.590 96 D N 4.002 124.103 120.400 -0.499 0.000 2.527 96 D HA 0.051 4.691 4.640 -0.000 0.000 0.242 96 D C 1.388 177.208 176.300 -0.799 0.000 1.285 96 D CA -0.310 53.363 54.000 -0.544 0.000 0.886 96 D CB 0.443 41.151 40.800 -0.153 0.000 1.402 96 D HN 0.651 nan 8.370 nan 0.000 0.528 97 R N 1.235 120.845 120.500 -1.484 0.000 2.190 97 R HA -0.244 4.096 4.340 -0.000 0.000 0.255 97 R C 1.142 177.293 176.300 -0.249 0.000 1.143 97 R CA 1.834 57.440 56.100 -0.823 0.000 0.965 97 R CB -0.446 29.422 30.300 -0.721 0.000 0.889 97 R HN 0.161 nan 8.270 nan 0.000 0.448 98 D N 0.270 120.525 120.400 -0.242 0.000 2.347 98 D HA -0.051 4.589 4.640 -0.000 0.000 0.215 98 D C 0.677 176.938 176.300 -0.064 0.000 0.976 98 D CA 0.048 53.983 54.000 -0.109 0.000 0.884 98 D CB 0.038 40.775 40.800 -0.106 0.000 0.915 98 D HN 0.143 nan 8.370 nan 0.000 0.526 99 M N 0.000 119.556 119.600 -0.074 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411