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 3gmm_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 0.000 176.200 176.117 0.138 0.000 1.063 1 I CA 0.000 61.334 61.300 0.057 0.000 1.566 1 I CB 0.000 38.019 38.000 0.032 0.000 1.214 2 Q N 4.819 124.723 119.800 0.173 0.000 2.373 2 Q HA 0.432 4.762 4.340 -0.016 0.000 0.255 2 Q C -1.118 175.022 176.000 0.234 0.000 0.980 2 Q CA -0.187 55.772 55.803 0.261 0.000 0.882 2 Q CB 0.849 29.715 28.738 0.214 0.000 1.249 2 Q HN 0.348 nan 8.270 nan 0.000 0.438 3 K N 1.355 121.937 120.400 0.305 0.000 2.378 3 K HA 0.363 4.674 4.320 -0.016 0.000 0.252 3 K C -0.936 175.783 176.600 0.198 0.000 0.931 3 K CA -0.656 55.760 56.287 0.214 0.000 0.794 3 K CB 1.884 34.498 32.500 0.189 0.000 1.181 3 K HN 0.429 nan 8.250 nan 0.000 0.425 4 T N 4.613 119.246 114.554 0.133 0.000 2.870 4 T HA 0.149 4.489 4.350 -0.016 0.000 0.300 4 T C -2.158 172.564 174.700 0.036 0.000 0.989 4 T CA -1.118 61.030 62.100 0.081 0.000 1.139 4 T CB 0.260 69.176 68.868 0.080 0.000 0.920 4 T HN 0.352 nan 8.240 nan 0.000 0.537 5 P HA 0.093 nan 4.420 nan 0.000 0.268 5 P C -0.593 176.720 177.300 0.022 0.000 1.205 5 P CA -0.374 62.724 63.100 -0.002 0.000 0.771 5 P CB 0.583 32.158 31.700 -0.208 0.000 0.858 6 Q N 2.404 122.235 119.800 0.051 0.000 2.222 6 Q HA 0.572 4.902 4.340 -0.016 0.000 0.252 6 Q C -1.169 174.846 176.000 0.024 0.000 0.926 6 Q CA -0.660 55.163 55.803 0.034 0.000 0.899 6 Q CB 0.722 29.478 28.738 0.031 0.000 1.250 6 Q HN 0.381 nan 8.270 nan 0.000 0.441 7 I N 3.060 123.655 120.570 0.041 0.000 2.499 7 I HA 0.306 4.466 4.170 -0.016 0.000 0.288 7 I C -0.925 175.263 176.117 0.118 0.000 1.048 7 I CA -0.617 60.720 61.300 0.061 0.000 1.062 7 I CB 2.151 40.173 38.000 0.037 0.000 1.238 7 I HN 0.632 nan 8.210 nan 0.000 0.426 8 Q N 5.006 124.925 119.800 0.199 0.000 2.353 8 Q HA 0.704 5.034 4.340 -0.016 0.000 0.268 8 Q C -1.387 174.847 176.000 0.390 0.000 1.045 8 Q CA -0.812 55.162 55.803 0.286 0.000 0.811 8 Q CB 3.588 32.501 28.738 0.290 0.000 1.305 8 Q HN 0.389 nan 8.270 nan 0.000 0.447 9 V N 3.488 123.630 119.914 0.379 0.000 2.531 9 V HA 0.627 4.738 4.120 -0.016 0.000 0.301 9 V C -1.280 175.085 176.094 0.453 0.000 1.034 9 V CA -0.748 61.722 62.300 0.283 0.000 0.865 9 V CB 0.674 32.624 31.823 0.212 0.000 0.995 9 V HN 0.743 nan 8.190 nan 0.000 0.424 10 Y N 1.373 121.720 120.300 0.079 0.000 2.624 10 Y HA 0.788 5.328 4.550 -0.017 0.000 0.334 10 Y C -0.464 175.415 175.900 -0.034 0.000 1.155 10 Y CA -1.269 56.905 58.100 0.124 0.000 1.046 10 Y CB 1.063 39.581 38.460 0.096 0.000 1.316 10 Y HN 0.353 nan 8.280 nan 0.000 0.457 11 S N 1.057 116.863 115.700 0.177 0.000 2.617 11 S HA 0.388 4.848 4.470 -0.016 0.000 0.283 11 S C 0.790 175.422 174.600 0.053 0.000 1.189 11 S CA -0.849 57.379 58.200 0.047 0.000 1.036 11 S CB 1.747 65.102 63.200 0.259 0.000 1.014 11 S HN 0.788 nan 8.310 nan 0.000 0.522 12 R N 1.071 121.533 120.500 -0.063 0.000 2.073 12 R HA 0.049 4.379 4.340 -0.016 0.000 0.229 12 R C 0.216 176.311 176.300 -0.341 0.000 1.120 12 R CA 1.610 57.575 56.100 -0.224 0.000 0.967 12 R CB -0.148 29.940 30.300 -0.353 0.000 0.862 12 R HN 0.708 nan 8.270 nan 0.000 0.436 13 H N -0.965 118.152 119.070 0.079 0.000 2.771 13 H HA 0.388 4.934 4.556 -0.016 0.000 0.367 13 H C -2.342 173.042 175.328 0.094 0.000 1.172 13 H CA -2.744 53.343 56.048 0.064 0.000 1.186 13 H CB 1.141 30.921 29.762 0.030 0.000 1.790 13 H HN -0.080 nan 8.280 nan 0.000 0.556 14 P HA 0.007 nan 4.420 nan 0.000 0.261 14 P C -2.428 174.972 177.300 0.167 0.000 1.183 14 P CA -0.791 62.406 63.100 0.162 0.000 0.761 14 P CB -0.348 31.420 31.700 0.113 0.000 0.785 15 P HA 0.140 nan 4.420 nan 0.000 0.276 15 P C -0.533 176.849 177.300 0.136 0.000 1.264 15 P CA 0.289 63.521 63.100 0.219 0.000 0.769 15 P CB 0.661 32.660 31.700 0.500 0.000 0.840 16 E N 3.692 123.924 120.200 0.053 0.000 2.224 16 E HA 0.206 4.547 4.350 -0.016 0.000 0.265 16 E C -0.581 176.020 176.600 0.001 0.000 0.878 16 E CA -0.842 55.578 56.400 0.032 0.000 0.759 16 E CB 0.915 30.623 29.700 0.014 0.000 1.164 16 E HN 0.256 nan 8.360 nan 0.000 0.414 17 N N 2.194 120.909 118.700 0.025 0.000 2.407 17 N HA 0.079 4.810 4.740 -0.016 0.000 0.250 17 N C 0.914 176.417 175.510 -0.012 0.000 1.236 17 N CA 1.605 54.667 53.050 0.020 0.000 0.879 17 N CB 1.084 39.595 38.487 0.040 0.000 1.088 17 N HN 0.911 nan 8.380 nan 0.000 0.450 18 G N 0.900 109.683 108.800 -0.028 0.000 2.212 18 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.266 18 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.266 18 G C 0.255 175.117 174.900 -0.064 0.000 0.978 18 G CA 0.716 45.795 45.100 -0.035 0.000 0.632 18 G HN 0.648 nan 8.290 nan 0.000 0.537 19 K N 1.357 121.701 120.400 -0.093 0.000 2.240 19 K HA 0.567 4.878 4.320 -0.016 0.000 0.271 19 K C -2.538 173.960 176.600 -0.169 0.000 1.018 19 K CA -2.310 53.913 56.287 -0.107 0.000 0.874 19 K CB 1.540 33.989 32.500 -0.085 0.000 1.098 19 K HN -0.024 nan 8.250 nan 0.000 0.458 20 P HA 0.037 nan 4.420 nan 0.000 0.265 20 P C -1.028 176.189 177.300 -0.139 0.000 1.193 20 P CA -0.013 63.000 63.100 -0.145 0.000 0.765 20 P CB 0.624 32.276 31.700 -0.080 0.000 0.823 21 N N 2.274 120.889 118.700 -0.141 0.000 3.439 21 N HA 0.495 5.225 4.740 -0.016 0.000 0.313 21 N C -1.666 173.977 175.510 0.222 0.000 1.598 21 N CA -0.563 52.505 53.050 0.030 0.000 0.830 21 N CB 1.126 39.509 38.487 -0.174 0.000 1.849 21 N HN 0.097 nan 8.380 nan 0.000 0.598 22 I N 1.569 122.329 120.570 0.318 0.000 2.466 22 I HA 0.364 4.524 4.170 -0.016 0.000 0.289 22 I C -0.927 175.157 176.117 -0.054 0.000 1.026 22 I CA -0.809 60.594 61.300 0.171 0.000 1.078 22 I CB 2.237 40.273 38.000 0.060 0.000 1.249 22 I HN 0.320 nan 8.210 nan 0.000 0.429 23 L N 7.316 128.254 121.223 -0.475 0.000 2.295 23 L HA 0.525 4.855 4.340 -0.016 0.000 0.285 23 L C -0.628 175.900 176.870 -0.570 0.000 1.035 23 L CA -0.073 54.193 54.840 -0.957 0.000 0.806 23 L CB 0.928 41.912 42.059 -1.791 0.000 1.214 23 L HN 0.474 nan 8.230 nan 0.000 0.426 24 N N 3.308 121.623 118.700 -0.640 0.000 2.405 24 N HA 0.372 5.102 4.740 -0.016 0.000 0.299 24 N C -1.302 173.902 175.510 -0.510 0.000 1.075 24 N CA -0.324 52.358 53.050 -0.612 0.000 0.884 24 N CB 1.875 39.714 38.487 -1.080 0.000 1.194 24 N HN 0.597 nan 8.380 nan 0.000 0.491 25 c N 3.795 122.264 118.600 -0.219 0.000 2.316 25 c HA 0.422 4.982 4.570 -0.016 0.000 0.324 25 c C -0.997 173.186 174.090 0.156 0.000 1.226 25 c CA -0.750 55.557 56.329 -0.037 0.000 1.450 25 c CB -1.358 41.125 42.510 -0.045 0.000 2.123 25 c HN 0.655 nan 8.230 nan 0.000 0.454 26 Y N 5.648 126.028 120.300 0.133 0.000 2.335 26 Y HA 0.668 5.209 4.550 -0.015 0.000 0.339 26 Y C -0.575 175.438 175.900 0.188 0.000 0.987 26 Y CA -0.591 57.632 58.100 0.204 0.000 1.140 26 Y CB 1.296 39.958 38.460 0.337 0.000 1.173 26 Y HN 0.528 nan 8.280 nan 0.000 0.486 27 V N 6.668 126.578 119.914 -0.007 0.000 2.448 27 V HA 0.617 4.727 4.120 -0.016 0.000 0.295 27 V C -0.153 175.974 176.094 0.055 0.000 1.025 27 V CA -0.299 62.000 62.300 -0.000 0.000 0.859 27 V CB 1.482 33.311 31.823 0.010 0.000 0.988 27 V HN 0.914 nan 8.190 nan 0.000 0.431 28 T N 0.920 115.505 114.554 0.052 0.000 2.838 28 T HA 0.539 4.879 4.350 -0.016 0.000 0.292 28 T C -0.313 174.489 174.700 0.171 0.000 1.113 28 T CA -0.574 61.549 62.100 0.038 0.000 1.008 28 T CB 1.984 70.701 68.868 -0.251 0.000 1.259 28 T HN 0.405 nan 8.240 nan 0.000 0.520 29 Q N -0.749 119.083 119.800 0.053 0.000 2.489 29 Q HA -0.141 4.189 4.340 -0.016 0.000 0.259 29 Q C -0.500 175.575 176.000 0.126 0.000 0.934 29 Q CA 0.877 56.717 55.803 0.061 0.000 1.131 29 Q CB -2.539 26.233 28.738 0.058 0.000 1.472 29 Q HN 0.815 nan 8.270 nan 0.000 0.560 30 F N -1.019 118.982 119.950 0.085 0.000 2.470 30 F HA 0.811 5.323 4.527 -0.025 0.000 0.329 30 F C 0.043 176.021 175.800 0.297 0.000 1.072 30 F CA -1.274 56.736 58.000 0.016 0.000 0.989 30 F CB 1.324 40.124 39.000 -0.334 0.000 1.193 30 F HN 0.066 nan 8.300 nan 0.000 0.481 31 H N 1.636 120.938 119.070 0.386 0.000 3.086 31 H HA 0.453 5.002 4.556 -0.011 0.000 0.353 31 H C -3.153 172.456 175.328 0.468 0.000 1.134 31 H CA -1.722 54.587 56.048 0.435 0.000 1.248 31 H CB 2.820 32.768 29.762 0.310 0.000 1.878 31 H HN 0.506 nan 8.280 nan 0.000 0.527 32 P HA 0.169 nan 4.420 nan 0.000 0.277 32 P C -2.340 174.890 177.300 -0.117 0.000 1.271 32 P CA -1.473 61.323 63.100 -0.506 0.000 0.795 32 P CB 0.913 32.392 31.700 -0.368 0.000 1.101 33 P HA -0.089 nan 4.420 nan 0.000 0.231 33 P C 0.694 177.965 177.300 -0.049 0.000 1.168 33 P CA 1.045 63.804 63.100 -0.567 0.000 0.779 33 P CB -0.268 30.612 31.700 -1.367 0.000 0.844 34 H N 1.094 120.089 119.070 -0.125 0.000 3.004 34 H HA 0.244 4.790 4.556 -0.017 0.000 0.316 34 H C -0.365 174.945 175.328 -0.030 0.000 1.014 34 H CA 0.654 56.653 56.048 -0.082 0.000 1.454 34 H CB 0.011 29.702 29.762 -0.119 0.000 1.472 34 H HN 0.052 nan 8.280 nan 0.000 0.571 35 I N 3.984 124.183 120.570 -0.617 0.000 3.093 35 I HA 0.226 4.386 4.170 -0.016 0.000 0.308 35 I C -1.325 174.545 176.117 -0.411 0.000 1.303 35 I CA -0.675 60.392 61.300 -0.389 0.000 0.975 35 I CB 2.460 40.192 38.000 -0.448 0.000 1.286 35 I HN 0.609 nan 8.210 nan 0.000 0.459 36 E N 5.657 125.711 120.200 -0.244 0.000 2.224 36 E HA 0.581 4.921 4.350 -0.016 0.000 0.265 36 E C -1.470 175.045 176.600 -0.141 0.000 0.878 36 E CA -0.527 55.772 56.400 -0.168 0.000 0.759 36 E CB 2.743 32.388 29.700 -0.092 0.000 1.164 36 E HN 0.344 nan 8.360 nan 0.000 0.414 37 I N 2.407 122.904 120.570 -0.123 0.000 2.498 37 I HA 0.279 4.439 4.170 -0.016 0.000 0.290 37 I C -0.482 175.587 176.117 -0.080 0.000 1.032 37 I CA -0.588 60.649 61.300 -0.105 0.000 1.073 37 I CB 1.893 39.832 38.000 -0.102 0.000 1.251 37 I HN 0.331 nan 8.210 nan 0.000 0.426 38 Q N 5.904 125.660 119.800 -0.074 0.000 2.394 38 Q HA 0.651 4.982 4.340 -0.016 0.000 0.273 38 Q C -1.248 174.708 176.000 -0.073 0.000 1.089 38 Q CA -0.867 54.896 55.803 -0.066 0.000 0.812 38 Q CB 3.423 32.128 28.738 -0.055 0.000 1.353 38 Q HN 0.535 nan 8.270 nan 0.000 0.438 39 M N 2.565 122.123 119.600 -0.071 0.000 2.363 39 M HA 0.533 5.003 4.480 -0.016 0.000 0.343 39 M C -0.957 175.314 176.300 -0.048 0.000 1.165 39 M CA -0.504 54.752 55.300 -0.073 0.000 1.046 39 M CB 1.165 33.711 32.600 -0.090 0.000 1.648 39 M HN 0.324 nan 8.290 nan 0.000 0.452 40 L N 2.309 123.503 121.223 -0.048 0.000 2.386 40 L HA 0.602 4.933 4.340 -0.016 0.000 0.271 40 L C -0.581 176.272 176.870 -0.028 0.000 0.993 40 L CA -0.796 54.016 54.840 -0.047 0.000 0.819 40 L CB 2.149 44.152 42.059 -0.093 0.000 1.294 40 L HN 0.646 nan 8.230 nan 0.000 0.414 41 K N 3.337 123.703 120.400 -0.056 0.000 2.358 41 K HA 0.309 4.619 4.320 -0.016 0.000 0.260 41 K C -0.307 176.202 176.600 -0.152 0.000 0.956 41 K CA -0.492 55.666 56.287 -0.214 0.000 0.834 41 K CB 0.833 33.266 32.500 -0.112 0.000 1.102 41 K HN 0.629 nan 8.250 nan 0.000 0.431 42 N N 3.329 121.927 118.700 -0.170 0.000 2.716 42 N HA -0.231 4.500 4.740 -0.016 0.000 0.250 42 N C 0.541 176.055 175.510 0.007 0.000 1.033 42 N CA 1.531 54.552 53.050 -0.048 0.000 0.727 42 N CB -1.244 37.211 38.487 -0.052 0.000 0.950 42 N HN 1.121 nan 8.380 nan 0.000 0.541 43 G N -1.445 107.375 108.800 0.033 0.000 2.184 43 G HA2 -0.360 3.590 3.960 -0.016 0.000 0.264 43 G HA3 -0.360 3.590 3.960 -0.016 0.000 0.264 43 G C 0.010 174.917 174.900 0.012 0.000 0.975 43 G CA 0.940 46.070 45.100 0.050 0.000 0.642 43 G HN 0.540 nan 8.290 nan 0.000 0.536 44 K N 0.512 120.909 120.400 -0.006 0.000 2.182 44 K HA 0.423 4.733 4.320 -0.016 0.000 0.262 44 K C 0.366 176.957 176.600 -0.015 0.000 0.957 44 K CA -0.825 55.457 56.287 -0.008 0.000 0.842 44 K CB 1.753 34.249 32.500 -0.006 0.000 1.099 44 K HN 0.173 nan 8.250 nan 0.000 0.438 45 K N 3.642 124.033 120.400 -0.014 0.000 2.472 45 K HA 0.007 4.318 4.320 -0.016 0.000 0.280 45 K C -0.523 176.070 176.600 -0.012 0.000 1.028 45 K CA 0.116 56.392 56.287 -0.019 0.000 1.045 45 K CB 0.243 32.732 32.500 -0.019 0.000 0.902 45 K HN 0.493 nan 8.250 nan 0.000 0.478 46 I N 8.606 129.168 120.570 -0.013 0.000 2.352 46 I HA 0.088 4.248 4.170 -0.016 0.000 0.290 46 I C -1.019 175.087 176.117 -0.018 0.000 1.036 46 I CA -1.951 59.348 61.300 -0.003 0.000 1.336 46 I CB 1.411 39.417 38.000 0.010 0.000 1.407 46 I HN 0.683 nan 8.210 nan 0.000 0.497 47 P HA -0.154 nan 4.420 nan 0.000 0.215 47 P C 0.774 178.055 177.300 -0.032 0.000 1.157 47 P CA 1.342 64.430 63.100 -0.020 0.000 0.863 47 P CB 0.216 31.909 31.700 -0.011 0.000 0.787 48 K N -0.012 120.367 120.400 -0.036 0.000 2.708 48 K HA 0.195 4.505 4.320 -0.016 0.000 0.219 48 K C -0.194 176.349 176.600 -0.096 0.000 1.068 48 K CA -0.295 55.959 56.287 -0.054 0.000 1.212 48 K CB -0.266 32.209 32.500 -0.042 0.000 0.978 48 K HN -0.061 nan 8.250 nan 0.000 0.475 49 V N 2.226 122.078 119.914 -0.103 0.000 2.585 49 V HA -0.030 4.080 4.120 -0.016 0.000 0.296 49 V C 0.608 176.591 176.094 -0.187 0.000 1.035 49 V CA 0.192 62.397 62.300 -0.157 0.000 1.084 49 V CB 0.667 32.418 31.823 -0.121 0.000 0.953 49 V HN 0.267 nan 8.190 nan 0.000 0.483 50 E N 4.837 124.838 120.200 -0.331 0.000 2.204 50 E HA 0.525 4.865 4.350 -0.016 0.000 0.276 50 E C -0.707 175.807 176.600 -0.144 0.000 0.974 50 E CA -0.549 55.694 56.400 -0.262 0.000 0.815 50 E CB 1.919 31.396 29.700 -0.370 0.000 1.119 50 E HN 0.488 nan 8.360 nan 0.000 0.393 51 M N 1.150 120.736 119.600 -0.024 0.000 2.456 51 M HA 0.248 4.718 4.480 -0.016 0.000 0.324 51 M C 0.406 176.759 176.300 0.089 0.000 1.124 51 M CA -0.852 54.475 55.300 0.044 0.000 0.959 51 M CB 1.699 34.313 32.600 0.022 0.000 1.692 51 M HN 0.439 nan 8.290 nan 0.000 0.444 52 S N 0.723 116.500 115.700 0.127 0.000 2.617 52 S HA 0.242 4.703 4.470 -0.016 0.000 0.259 52 S C -0.221 174.433 174.600 0.090 0.000 1.301 52 S CA -0.620 57.651 58.200 0.118 0.000 0.984 52 S CB 0.532 63.825 63.200 0.156 0.000 0.954 52 S HN 0.598 nan 8.310 nan 0.000 0.572 53 D N 0.861 121.302 120.400 0.069 0.000 2.382 53 D HA 0.118 4.749 4.640 -0.016 0.000 0.245 53 D C 0.239 176.566 176.300 0.046 0.000 1.120 53 D CA 0.152 54.182 54.000 0.050 0.000 0.890 53 D CB 0.364 41.183 40.800 0.033 0.000 1.201 53 D HN 0.582 nan 8.370 nan 0.000 0.433 54 M N 1.362 120.996 119.600 0.056 0.000 2.252 54 M HA 0.034 4.504 4.480 -0.016 0.000 0.333 54 M C 0.371 176.651 176.300 -0.033 0.000 1.111 54 M CA 0.853 56.186 55.300 0.055 0.000 1.140 54 M CB 0.540 33.218 32.600 0.130 0.000 1.538 54 M HN 0.317 nan 8.290 nan 0.000 0.448 55 S N 2.522 118.060 115.700 -0.270 0.000 2.840 55 S HA 0.882 5.342 4.470 -0.016 0.000 0.307 55 S C -1.625 172.653 174.600 -0.537 0.000 1.180 55 S CA -0.799 57.136 58.200 -0.442 0.000 0.846 55 S CB 1.264 64.072 63.200 -0.654 0.000 1.233 55 S HN 0.601 nan 8.310 nan 0.000 0.548 56 F N -0.407 119.239 119.950 -0.506 0.000 2.626 56 F HA 0.854 5.373 4.527 -0.014 0.000 0.311 56 F C -0.331 175.417 175.800 -0.087 0.000 1.088 56 F CA -0.833 56.909 58.000 -0.429 0.000 0.949 56 F CB 0.940 39.498 39.000 -0.736 0.000 1.322 56 F HN 0.386 nan 8.300 nan 0.000 0.461 57 S N 0.893 116.739 115.700 0.244 0.000 2.713 57 S HA 0.294 4.754 4.470 -0.016 0.000 0.277 57 S C 1.027 175.583 174.600 -0.073 0.000 1.168 57 S CA -0.855 57.411 58.200 0.110 0.000 0.994 57 S CB 1.318 64.560 63.200 0.071 0.000 1.054 57 S HN 0.782 nan 8.310 nan 0.000 0.555 58 K N 0.849 121.155 120.400 -0.157 0.000 2.160 58 K HA -0.177 4.133 4.320 -0.016 0.000 0.206 58 K C 0.850 177.209 176.600 -0.401 0.000 1.047 58 K CA 1.730 57.840 56.287 -0.295 0.000 0.930 58 K CB -0.334 32.055 32.500 -0.186 0.000 0.720 58 K HN 0.669 nan 8.250 nan 0.000 0.450 59 D N -1.973 118.302 120.400 -0.208 0.000 2.324 59 D HA -0.125 4.506 4.640 -0.016 0.000 0.235 59 D C -0.138 176.153 176.300 -0.014 0.000 1.095 59 D CA 0.065 54.002 54.000 -0.105 0.000 0.871 59 D CB -0.531 40.265 40.800 -0.005 0.000 0.906 59 D HN 0.391 nan 8.370 nan 0.000 0.522 60 W N -0.110 121.156 121.300 -0.058 0.000 1.628 60 W HA -0.289 4.362 4.660 -0.015 0.000 0.245 60 W C 0.394 176.652 176.519 -0.435 0.000 0.995 60 W CA 0.576 57.747 57.345 -0.291 0.000 0.424 60 W CB -2.448 26.808 29.460 -0.341 0.000 2.004 60 W HN 0.209 nan 8.180 nan 0.000 1.271 61 S N 0.515 116.161 115.700 -0.090 0.000 2.601 61 S HA 0.646 5.107 4.470 -0.016 0.000 0.271 61 S C -0.192 174.237 174.600 -0.285 0.000 1.305 61 S CA -0.762 57.360 58.200 -0.130 0.000 1.022 61 S CB 1.009 64.202 63.200 -0.012 0.000 0.940 61 S HN 0.053 nan 8.310 nan 0.000 0.525 62 F N 1.723 121.466 119.950 -0.345 0.000 2.380 62 F HA 0.541 5.063 4.527 -0.008 0.000 0.325 62 F C 0.321 175.747 175.800 -0.623 0.000 1.136 62 F CA -0.218 57.426 58.000 -0.595 0.000 1.171 62 F CB 0.698 39.071 39.000 -1.044 0.000 1.230 62 F HN 0.777 nan 8.300 nan 0.000 0.554 63 Y N 0.354 120.576 120.300 -0.130 0.000 2.625 63 Y HA 0.817 5.361 4.550 -0.010 0.000 0.338 63 Y C -1.637 174.413 175.900 0.250 0.000 1.123 63 Y CA -1.940 56.179 58.100 0.032 0.000 1.046 63 Y CB 1.435 39.872 38.460 -0.039 0.000 1.299 63 Y HN 0.588 nan 8.280 nan 0.000 0.464 64 I N 1.914 122.786 120.570 0.504 0.000 2.842 64 I HA 0.517 4.677 4.170 -0.016 0.000 0.297 64 I C -2.296 174.087 176.117 0.443 0.000 1.380 64 I CA -1.053 60.490 61.300 0.404 0.000 1.018 64 I CB 2.231 40.415 38.000 0.306 0.000 1.311 64 I HN 0.821 nan 8.210 nan 0.000 0.439 65 L N 7.032 128.492 121.223 0.396 0.000 2.313 65 L HA 0.912 5.243 4.340 -0.016 0.000 0.283 65 L C -0.679 176.315 176.870 0.205 0.000 1.013 65 L CA 0.029 55.079 54.840 0.350 0.000 0.816 65 L CB 1.375 43.605 42.059 0.284 0.000 1.236 65 L HN 0.651 nan 8.230 nan 0.000 0.419 66 A N 4.395 127.296 122.820 0.137 0.000 2.337 66 A HA 0.857 5.168 4.320 -0.016 0.000 0.331 66 A C -1.161 176.454 177.584 0.052 0.000 1.137 66 A CA -0.379 51.693 52.037 0.058 0.000 0.807 66 A CB 0.725 19.719 19.000 -0.010 0.000 1.250 66 A HN 0.958 nan 8.150 nan 0.000 0.468 67 H N -0.669 118.342 119.070 -0.098 0.000 3.046 67 H HA 0.781 5.327 4.556 -0.017 0.000 0.361 67 H C -1.820 173.431 175.328 -0.128 0.000 1.235 67 H CA -0.242 55.713 56.048 -0.155 0.000 1.146 67 H CB 1.422 31.093 29.762 -0.152 0.000 1.859 67 H HN 0.666 nan 8.280 nan 0.000 0.548 68 T N 0.994 115.454 114.554 -0.156 0.000 2.923 68 T HA 0.240 4.580 4.350 -0.016 0.000 0.311 68 T C -1.022 173.651 174.700 -0.045 0.000 1.183 68 T CA -0.654 61.354 62.100 -0.153 0.000 1.020 68 T CB 1.591 70.371 68.868 -0.147 0.000 1.165 68 T HN 0.671 nan 8.240 nan 0.000 0.482 69 E N 2.370 122.582 120.200 0.020 0.000 2.413 69 E HA 0.443 4.784 4.350 -0.016 0.000 0.263 69 E C -0.617 176.070 176.600 0.146 0.000 1.015 69 E CA 0.059 56.513 56.400 0.090 0.000 0.916 69 E CB 0.404 30.140 29.700 0.059 0.000 0.947 69 E HN 0.446 nan 8.360 nan 0.000 0.440 70 F N -1.542 118.306 119.950 -0.171 0.000 2.693 70 F HA 0.449 4.967 4.527 -0.015 0.000 0.309 70 F C -1.303 174.384 175.800 -0.188 0.000 1.129 70 F CA -1.264 56.593 58.000 -0.239 0.000 0.948 70 F CB 1.196 39.835 39.000 -0.602 0.000 1.315 70 F HN 0.086 nan 8.300 nan 0.000 0.447 71 T N 4.161 118.498 114.554 -0.362 0.000 2.912 71 T HA 0.478 4.818 4.350 -0.016 0.000 0.326 71 T C -2.866 171.611 174.700 -0.372 0.000 1.080 71 T CA -1.147 60.699 62.100 -0.424 0.000 1.000 71 T CB 1.199 69.982 68.868 -0.141 0.000 1.008 71 T HN 0.402 nan 8.240 nan 0.000 0.473 72 P HA 0.361 nan 4.420 nan 0.000 0.272 72 P C -0.139 177.206 177.300 0.075 0.000 1.223 72 P CA -0.125 62.911 63.100 -0.107 0.000 0.784 72 P CB 0.734 32.433 31.700 -0.001 0.000 0.923 73 T N -2.464 112.219 114.554 0.216 0.000 2.762 73 T HA 0.309 4.649 4.350 -0.016 0.000 0.301 73 T C 0.104 174.910 174.700 0.177 0.000 1.299 73 T CA -0.682 61.505 62.100 0.146 0.000 1.005 73 T CB 1.199 70.133 68.868 0.110 0.000 1.377 73 T HN 0.182 nan 8.240 nan 0.000 0.504 74 E N 0.930 121.200 120.200 0.116 0.000 2.394 74 E HA 0.159 4.499 4.350 -0.016 0.000 0.191 74 E C 1.042 177.693 176.600 0.085 0.000 1.044 74 E CA 0.341 56.802 56.400 0.102 0.000 0.939 74 E CB 0.231 29.971 29.700 0.067 0.000 1.089 74 E HN 0.846 nan 8.360 nan 0.000 0.456 75 T N -3.011 111.597 114.554 0.091 0.000 3.145 75 T HA 0.192 4.533 4.350 -0.016 0.000 0.281 75 T C 0.117 174.856 174.700 0.064 0.000 1.003 75 T CA -0.506 61.633 62.100 0.065 0.000 0.901 75 T CB 0.556 69.451 68.868 0.046 0.000 1.112 75 T HN -0.210 nan 8.240 nan 0.000 0.535 76 D N 2.522 122.985 120.400 0.105 0.000 2.646 76 D HA 0.433 5.064 4.640 -0.016 0.000 0.245 76 D C -0.246 176.087 176.300 0.055 0.000 1.099 76 D CA -0.182 53.831 54.000 0.022 0.000 0.849 76 D CB 2.415 43.218 40.800 0.005 0.000 1.448 76 D HN 0.413 nan 8.370 nan 0.000 0.489 77 T N -1.180 113.344 114.554 -0.051 0.000 2.945 77 T HA 0.688 5.028 4.350 -0.016 0.000 0.286 77 T C -0.712 173.890 174.700 -0.163 0.000 1.025 77 T CA -0.528 61.645 62.100 0.122 0.000 1.039 77 T CB 1.142 70.151 68.868 0.236 0.000 1.068 77 T HN 0.250 nan 8.240 nan 0.000 0.497 78 Y N -0.458 120.077 120.300 0.392 0.000 2.477 78 Y HA 0.714 5.254 4.550 -0.017 0.000 0.347 78 Y C 0.192 176.120 175.900 0.046 0.000 0.981 78 Y CA -0.905 57.299 58.100 0.173 0.000 1.033 78 Y CB 2.418 40.907 38.460 0.048 0.000 1.245 78 Y HN 1.204 nan 8.280 nan 0.000 0.455 79 A N 0.730 123.519 122.820 -0.051 0.000 2.593 79 A HA 0.772 5.082 4.320 -0.016 0.000 0.290 79 A C -1.849 175.624 177.584 -0.186 0.000 1.126 79 A CA -0.760 51.087 52.037 -0.316 0.000 0.695 79 A CB 1.415 19.817 19.000 -0.996 0.000 1.290 79 A HN 0.831 nan 8.150 nan 0.000 0.414 80 c N 0.525 119.017 118.600 -0.179 0.000 2.397 80 c HA 0.838 5.398 4.570 -0.016 0.000 0.325 80 c C -0.234 173.790 174.090 -0.110 0.000 1.201 80 c CA -0.419 55.841 56.329 -0.114 0.000 1.377 80 c CB 0.325 42.794 42.510 -0.067 0.000 2.038 80 c HN 0.939 nan 8.230 nan 0.000 0.457 81 R N 4.434 124.876 120.500 -0.096 0.000 2.562 81 R HA 0.850 5.181 4.340 -0.016 0.000 0.298 81 R C -1.720 174.539 176.300 -0.069 0.000 0.961 81 R CA -0.367 55.688 56.100 -0.075 0.000 0.881 81 R CB 1.653 31.913 30.300 -0.067 0.000 1.159 81 R HN 0.608 nan 8.270 nan 0.000 0.450 82 V N 4.429 124.306 119.914 -0.062 0.000 2.588 82 V HA 0.423 4.534 4.120 -0.016 0.000 0.304 82 V C -0.724 175.340 176.094 -0.050 0.000 1.042 82 V CA -0.867 61.384 62.300 -0.082 0.000 0.877 82 V CB 2.035 33.792 31.823 -0.110 0.000 0.996 82 V HN 0.742 nan 8.190 nan 0.000 0.425 83 K N 4.255 124.625 120.400 -0.051 0.000 2.323 83 K HA 0.597 4.907 4.320 -0.016 0.000 0.259 83 K C -1.031 175.584 176.600 0.025 0.000 0.947 83 K CA -0.692 55.589 56.287 -0.010 0.000 0.819 83 K CB 1.859 34.352 32.500 -0.012 0.000 1.109 83 K HN 0.792 nan 8.250 nan 0.000 0.429 84 H N 0.642 119.675 119.070 -0.061 0.000 2.996 84 H HA 0.221 4.768 4.556 -0.015 0.000 0.368 84 H C 0.033 175.363 175.328 0.002 0.000 1.185 84 H CA -0.181 55.836 56.048 -0.052 0.000 1.160 84 H CB 2.287 31.993 29.762 -0.094 0.000 1.820 84 H HN 0.668 nan 8.280 nan 0.000 0.547 85 A N 2.419 124.916 122.820 -0.540 0.000 2.076 85 A HA -0.175 4.135 4.320 -0.016 0.000 0.220 85 A C 2.090 179.621 177.584 -0.088 0.000 1.160 85 A CA 1.929 53.808 52.037 -0.262 0.000 0.653 85 A CB -0.642 18.201 19.000 -0.262 0.000 0.801 85 A HN 0.676 nan 8.150 nan 0.000 0.455 86 S N -1.395 114.342 115.700 0.061 0.000 2.555 86 S HA 0.199 4.659 4.470 -0.016 0.000 0.230 86 S C 0.617 175.304 174.600 0.144 0.000 0.978 86 S CA 0.389 58.716 58.200 0.212 0.000 0.934 86 S CB -0.392 63.056 63.200 0.413 0.000 0.766 86 S HN 0.481 nan 8.310 nan 0.000 0.533 87 M N 0.055 119.723 119.600 0.113 0.000 2.464 87 M HA 0.607 5.078 4.480 -0.016 0.000 0.308 87 M C 0.734 177.061 176.300 0.044 0.000 1.127 87 M CA -0.402 54.944 55.300 0.077 0.000 0.913 87 M CB 2.167 34.815 32.600 0.080 0.000 1.689 87 M HN 0.047 nan 8.290 nan 0.000 0.445 88 A N 0.925 123.766 122.820 0.035 0.000 2.021 88 A HA 0.118 4.429 4.320 -0.016 0.000 0.216 88 A C 0.488 178.083 177.584 0.019 0.000 1.163 88 A CA 1.019 53.069 52.037 0.022 0.000 0.676 88 A CB 0.170 19.183 19.000 0.020 0.000 0.818 88 A HN 0.760 nan 8.150 nan 0.000 0.453 89 E N -0.452 119.763 120.200 0.024 0.000 2.312 89 E HA 0.451 4.791 4.350 -0.016 0.000 0.267 89 E C -2.973 173.641 176.600 0.024 0.000 0.894 89 E CA -2.376 54.037 56.400 0.022 0.000 0.773 89 E CB 0.645 30.360 29.700 0.024 0.000 1.241 89 E HN -0.028 nan 8.360 nan 0.000 0.432 90 P HA 0.089 nan 4.420 nan 0.000 0.268 90 P C -0.542 176.769 177.300 0.018 0.000 1.205 90 P CA -0.003 63.104 63.100 0.012 0.000 0.771 90 P CB 0.625 32.327 31.700 0.004 0.000 0.858 91 K N 1.686 122.093 120.400 0.012 0.000 2.206 91 K HA 0.472 4.782 4.320 -0.016 0.000 0.264 91 K C -1.028 175.576 176.600 0.008 0.000 0.967 91 K CA -0.341 55.958 56.287 0.019 0.000 0.844 91 K CB 0.762 33.273 32.500 0.018 0.000 1.099 91 K HN 0.343 nan 8.250 nan 0.000 0.441 92 T N 2.721 117.292 114.554 0.028 0.000 2.824 92 T HA 0.355 4.696 4.350 -0.016 0.000 0.282 92 T C -1.122 173.596 174.700 0.031 0.000 0.993 92 T CA -0.608 61.491 62.100 -0.002 0.000 0.967 92 T CB 1.555 70.434 68.868 0.019 0.000 0.960 92 T HN 0.297 nan 8.240 nan 0.000 0.441 93 V N 3.886 123.786 119.914 -0.023 0.000 2.444 93 V HA 0.388 4.498 4.120 -0.016 0.000 0.294 93 V C -1.058 175.027 176.094 -0.014 0.000 1.022 93 V CA -0.973 61.357 62.300 0.051 0.000 0.850 93 V CB 0.973 32.840 31.823 0.074 0.000 0.992 93 V HN 0.802 nan 8.190 nan 0.000 0.426 94 Y N 2.622 122.990 120.300 0.113 0.000 2.309 94 Y HA 0.259 4.800 4.550 -0.015 0.000 0.327 94 Y C 0.204 176.241 175.900 0.228 0.000 1.172 94 Y CA -0.097 58.100 58.100 0.162 0.000 1.280 94 Y CB 0.739 39.270 38.460 0.118 0.000 1.234 94 Y HN 0.764 nan 8.280 nan 0.000 0.512 95 W N 5.664 127.067 121.300 0.172 0.000 2.264 95 W HA 0.037 4.687 4.660 -0.016 0.000 0.331 95 W C 0.807 177.444 176.519 0.198 0.000 1.364 95 W CA -0.864 56.574 57.345 0.155 0.000 1.253 95 W CB 0.450 29.998 29.460 0.147 0.000 1.215 95 W HN 0.660 nan 8.180 nan 0.000 0.561 96 D N 4.339 124.588 120.400 -0.252 0.000 2.328 96 D HA -0.057 4.573 4.640 -0.016 0.000 0.226 96 D C 0.790 176.756 176.300 -0.558 0.000 1.066 96 D CA 0.196 54.033 54.000 -0.272 0.000 0.861 96 D CB -0.099 40.628 40.800 -0.122 0.000 0.912 96 D HN 0.699 nan 8.370 nan 0.000 0.521 97 R N -1.383 118.303 120.500 -1.355 0.000 3.728 97 R HA -0.139 4.192 4.340 -0.016 0.000 0.478 97 R C -0.239 175.532 176.300 -0.882 0.000 0.932 97 R CA 1.344 56.461 56.100 -1.639 0.000 1.317 97 R CB -1.947 27.938 30.300 -0.691 0.000 1.987 97 R HN 0.214 nan 8.270 nan 0.000 0.509 98 D N -0.389 119.699 120.400 -0.521 0.000 2.526 98 D HA 0.225 4.855 4.640 -0.016 0.000 0.293 98 D C 1.007 177.371 176.300 0.107 0.000 1.081 98 D CA 0.311 54.246 54.000 -0.109 0.000 0.924 98 D CB 0.073 40.815 40.800 -0.096 0.000 1.498 98 D HN 0.028 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.685 119.600 0.142 0.000 2.572 99 M HA 0.000 4.470 4.480 -0.016 0.000 0.227 99 M CA 0.000 55.489 55.300 0.316 0.000 0.988 99 M CB 0.000 32.784 32.600 0.307 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411