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 3d39_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.647 32.600 0.078 0.000 1.302 1 I N 1.381 121.960 120.570 0.014 0.000 2.498 1 I HA 0.435 4.605 4.170 0.001 0.000 0.290 1 I C -0.898 175.262 176.117 0.071 0.000 1.032 1 I CA -0.052 61.242 61.300 -0.010 0.000 1.073 1 I CB 2.396 40.338 38.000 -0.097 0.000 1.251 1 I HN 0.600 nan 8.210 nan 0.000 0.426 2 Q N 6.231 126.091 119.800 0.100 0.000 2.274 2 Q HA 0.692 5.032 4.340 0.001 0.000 0.260 2 Q C -0.847 175.271 176.000 0.196 0.000 0.974 2 Q CA -0.950 54.965 55.803 0.186 0.000 0.876 2 Q CB 2.578 31.403 28.738 0.145 0.000 1.297 2 Q HN 0.438 nan 8.270 nan 0.000 0.446 3 R N 0.885 121.562 120.500 0.295 0.000 2.538 3 R HA 0.302 4.642 4.340 0.001 0.000 0.292 3 R C -0.911 175.528 176.300 0.231 0.000 1.008 3 R CA -0.481 55.757 56.100 0.230 0.000 0.896 3 R CB 2.034 32.467 30.300 0.221 0.000 1.187 3 R HN 0.673 nan 8.270 nan 0.000 0.440 4 T N 1.847 116.490 114.554 0.148 0.000 2.888 4 T HA 0.169 4.520 4.350 0.001 0.000 0.301 4 T C -1.939 172.783 174.700 0.036 0.000 1.001 4 T CA -1.302 60.842 62.100 0.073 0.000 1.147 4 T CB 0.501 69.407 68.868 0.063 0.000 0.931 4 T HN 0.281 nan 8.240 nan 0.000 0.541 5 P HA 0.249 nan 4.420 nan 0.000 0.271 5 P C -0.606 176.691 177.300 -0.004 0.000 1.218 5 P CA -0.574 62.508 63.100 -0.031 0.000 0.780 5 P CB 0.680 32.198 31.700 -0.304 0.000 0.901 6 K N 2.484 122.907 120.400 0.037 0.000 2.258 6 K HA 0.417 4.738 4.320 0.001 0.000 0.284 6 K C -0.065 176.546 176.600 0.018 0.000 1.051 6 K CA -0.340 55.968 56.287 0.034 0.000 0.923 6 K CB 0.256 32.788 32.500 0.054 0.000 1.046 6 K HN 0.400 nan 8.250 nan 0.000 0.474 7 I N 2.979 123.569 120.570 0.033 0.000 2.354 7 I HA 0.170 4.341 4.170 0.001 0.000 0.292 7 I C -0.221 175.972 176.117 0.126 0.000 0.989 7 I CA -0.439 60.895 61.300 0.058 0.000 1.188 7 I CB 1.489 39.505 38.000 0.027 0.000 1.342 7 I HN 0.366 nan 8.210 nan 0.000 0.457 8 Q N 5.563 125.493 119.800 0.218 0.000 2.325 8 Q HA 0.585 4.925 4.340 0.001 0.000 0.270 8 Q C -1.374 174.876 176.000 0.418 0.000 1.020 8 Q CA -0.795 55.183 55.803 0.292 0.000 0.785 8 Q CB 3.106 32.017 28.738 0.289 0.000 1.259 8 Q HN 0.408 nan 8.270 nan 0.000 0.452 9 V N 4.039 124.174 119.914 0.368 0.000 2.417 9 V HA 0.632 4.752 4.120 0.001 0.000 0.291 9 V C -0.832 175.542 176.094 0.467 0.000 1.024 9 V CA -0.647 61.842 62.300 0.315 0.000 0.861 9 V CB 0.209 32.173 31.823 0.235 0.000 0.985 9 V HN 0.777 nan 8.190 nan 0.000 0.436 10 Y N 1.749 122.071 120.300 0.036 0.000 2.818 10 Y HA 0.764 5.314 4.550 0.001 0.000 0.341 10 Y C -0.567 175.236 175.900 -0.162 0.000 1.283 10 Y CA -1.057 57.097 58.100 0.089 0.000 1.075 10 Y CB 1.041 39.585 38.460 0.140 0.000 1.370 10 Y HN 0.602 nan 8.280 nan 0.000 0.448 11 S N 0.644 116.397 115.700 0.089 0.000 2.568 11 S HA 0.503 4.974 4.470 0.001 0.000 0.302 11 S C 0.444 175.090 174.600 0.077 0.000 1.082 11 S CA -0.553 57.615 58.200 -0.054 0.000 1.009 11 S CB 2.422 65.696 63.200 0.124 0.000 1.069 11 S HN 1.074 nan 8.310 nan 0.000 0.500 12 R N 0.534 120.991 120.500 -0.072 0.000 2.066 12 R HA -0.028 4.313 4.340 0.001 0.000 0.232 12 R C 0.105 176.270 176.300 -0.226 0.000 1.131 12 R CA 1.223 57.195 56.100 -0.214 0.000 0.955 12 R CB -0.258 29.772 30.300 -0.449 0.000 0.851 12 R HN 0.774 nan 8.270 nan 0.000 0.432 13 H N -0.443 118.710 119.070 0.137 0.000 2.595 13 H HA 0.350 4.906 4.556 0.001 0.000 0.346 13 H C -2.287 173.130 175.328 0.148 0.000 1.181 13 H CA -3.072 53.047 56.048 0.117 0.000 1.242 13 H CB 0.919 30.739 29.762 0.096 0.000 1.652 13 H HN 0.046 nan 8.280 nan 0.000 0.548 14 P HA 0.104 nan 4.420 nan 0.000 0.267 14 P C -0.692 176.733 177.300 0.208 0.000 1.209 14 P CA -0.129 63.096 63.100 0.207 0.000 0.763 14 P CB 0.320 32.104 31.700 0.140 0.000 0.816 15 A N 3.996 126.968 122.820 0.253 0.000 2.354 15 A HA 0.258 4.578 4.320 0.001 0.000 0.281 15 A C 0.025 177.692 177.584 0.139 0.000 1.174 15 A CA -0.255 51.924 52.037 0.236 0.000 0.828 15 A CB -0.127 19.149 19.000 0.460 0.000 1.099 15 A HN 0.532 nan 8.150 nan 0.000 0.516 16 E N 3.016 123.261 120.200 0.074 0.000 2.165 16 E HA 0.190 4.541 4.350 0.001 0.000 0.266 16 E C -0.977 175.629 176.600 0.009 0.000 0.889 16 E CA -1.139 55.284 56.400 0.039 0.000 0.756 16 E CB 1.092 30.807 29.700 0.024 0.000 1.131 16 E HN 0.630 nan 8.360 nan 0.000 0.411 17 N N 1.732 120.442 118.700 0.016 0.000 2.294 17 N HA -0.025 4.715 4.740 0.001 0.000 0.263 17 N C 1.104 176.604 175.510 -0.017 0.000 1.281 17 N CA 1.580 54.632 53.050 0.004 0.000 0.846 17 N CB 0.804 39.303 38.487 0.020 0.000 1.061 17 N HN 0.954 nan 8.380 nan 0.000 0.478 18 G N 1.440 110.216 108.800 -0.039 0.000 2.241 18 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 18 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 18 G C 0.184 175.047 174.900 -0.062 0.000 0.998 18 G CA 0.087 45.162 45.100 -0.042 0.000 0.621 18 G HN 0.548 nan 8.290 nan 0.000 0.519 19 K N 1.078 121.434 120.400 -0.073 0.000 2.130 19 K HA 0.592 4.912 4.320 0.001 0.000 0.268 19 K C 0.496 177.017 176.600 -0.131 0.000 0.983 19 K CA -0.004 56.237 56.287 -0.077 0.000 0.893 19 K CB 1.485 33.957 32.500 -0.047 0.000 1.066 19 K HN 0.145 nan 8.250 nan 0.000 0.450 20 S N 2.142 117.775 115.700 -0.113 0.000 2.572 20 S HA 0.126 4.596 4.470 0.001 0.000 0.279 20 S C -0.271 174.263 174.600 -0.111 0.000 1.341 20 S CA -0.138 57.969 58.200 -0.154 0.000 1.043 20 S CB 0.219 63.359 63.200 -0.101 0.000 0.887 20 S HN 0.672 nan 8.310 nan 0.000 0.516 21 N N 1.135 119.719 118.700 -0.194 0.000 3.378 21 N HA 0.453 5.194 4.740 0.001 0.000 0.294 21 N C -2.181 173.311 175.510 -0.030 0.000 1.544 21 N CA -0.486 52.572 53.050 0.015 0.000 0.872 21 N CB 0.704 39.158 38.487 -0.055 0.000 1.670 21 N HN 0.525 nan 8.380 nan 0.000 0.551 22 F N 0.956 121.019 119.950 0.189 0.000 2.557 22 F HA 0.494 5.022 4.527 0.001 0.000 0.316 22 F C -0.259 175.464 175.800 -0.129 0.000 1.141 22 F CA -0.671 57.389 58.000 0.099 0.000 0.922 22 F CB 1.672 40.649 39.000 -0.039 0.000 1.194 22 F HN 0.240 nan 8.300 nan 0.000 0.443 23 L N 4.729 125.727 121.223 -0.375 0.000 2.275 23 L HA 0.541 4.882 4.340 0.001 0.000 0.288 23 L C -0.928 175.665 176.870 -0.462 0.000 1.046 23 L CA -0.088 54.236 54.840 -0.859 0.000 0.805 23 L CB 0.484 41.594 42.059 -1.581 0.000 1.193 23 L HN 0.450 nan 8.230 nan 0.000 0.426 24 N N 3.604 121.962 118.700 -0.569 0.000 2.372 24 N HA 0.369 5.109 4.740 0.001 0.000 0.285 24 N C -1.464 173.829 175.510 -0.362 0.000 1.008 24 N CA -0.307 52.452 53.050 -0.485 0.000 0.880 24 N CB 1.724 39.590 38.487 -1.036 0.000 1.239 24 N HN 0.601 nan 8.380 nan 0.000 0.484 25 c N 3.949 122.524 118.600 -0.042 0.000 2.298 25 c HA 0.488 5.058 4.570 0.001 0.000 0.323 25 c C -1.005 173.267 174.090 0.303 0.000 1.284 25 c CA -0.678 55.711 56.329 0.099 0.000 1.577 25 c CB -1.092 41.452 42.510 0.057 0.000 2.249 25 c HN 0.682 nan 8.230 nan 0.000 0.497 26 Y N 6.828 127.262 120.300 0.223 0.000 2.464 26 Y HA 0.526 5.077 4.550 0.001 0.000 0.326 26 Y C -0.117 175.923 175.900 0.233 0.000 0.969 26 Y CA -0.798 57.469 58.100 0.279 0.000 1.270 26 Y CB 1.159 39.840 38.460 0.367 0.000 1.103 26 Y HN 0.678 nan 8.280 nan 0.000 0.491 27 V N 3.716 123.596 119.914 -0.056 0.000 2.383 27 V HA 0.893 5.014 4.120 0.001 0.000 0.275 27 V C -0.363 175.701 176.094 -0.050 0.000 1.036 27 V CA 0.047 62.292 62.300 -0.092 0.000 0.889 27 V CB 0.612 32.357 31.823 -0.129 0.000 0.985 27 V HN 0.798 nan 8.190 nan 0.000 0.459 28 S N 2.575 118.276 115.700 0.003 0.000 2.579 28 S HA 0.844 5.314 4.470 0.001 0.000 0.272 28 S C 0.464 175.202 174.600 0.231 0.000 1.141 28 S CA 0.112 58.368 58.200 0.095 0.000 0.843 28 S CB 1.420 64.475 63.200 -0.242 0.000 1.122 28 S HN 2.660 nan 8.310 nan 0.000 0.468 29 G N 0.603 109.515 108.800 0.187 0.000 2.132 29 G HA2 -0.125 3.836 3.960 0.001 0.000 0.234 29 G HA3 -0.125 3.836 3.960 0.001 0.000 0.234 29 G C -0.305 174.709 174.900 0.192 0.000 0.989 29 G CA 0.320 45.505 45.100 0.143 0.000 0.676 29 G HN 1.755 nan 8.290 nan 0.000 0.522 30 F N -0.521 119.485 119.950 0.094 0.000 2.523 30 F HA 0.927 5.455 4.527 0.001 0.000 0.329 30 F C -0.077 175.908 175.800 0.310 0.000 1.061 30 F CA -2.011 56.039 58.000 0.083 0.000 0.967 30 F CB 1.541 40.431 39.000 -0.183 0.000 1.218 30 F HN 0.173 nan 8.300 nan 0.000 0.480 31 H N 1.128 120.455 119.070 0.427 0.000 3.087 31 H HA 0.356 4.912 4.556 0.001 0.000 0.348 31 H C -3.070 172.548 175.328 0.484 0.000 1.092 31 H CA -1.520 54.788 56.048 0.433 0.000 1.285 31 H CB 3.079 32.961 29.762 0.200 0.000 1.875 31 H HN 0.444 nan 8.280 nan 0.000 0.512 32 P HA 0.109 nan 4.420 nan 0.000 0.302 32 P C 0.661 178.068 177.300 0.179 0.000 1.307 32 P CA -0.200 62.989 63.100 0.148 0.000 0.754 32 P CB 0.785 32.554 31.700 0.114 0.000 1.298 33 S N -2.669 112.906 115.700 -0.209 0.000 2.496 33 S HA -0.013 4.457 4.470 0.001 0.000 0.224 33 S C 0.073 174.675 174.600 0.004 0.000 0.996 33 S CA 0.110 58.057 58.200 -0.421 0.000 0.927 33 S CB -1.252 61.316 63.200 -1.053 0.000 0.774 33 S HN 0.318 nan 8.310 nan 0.000 0.524 34 D N 1.890 122.292 120.400 0.003 0.000 2.389 34 D HA 0.448 5.088 4.640 0.001 0.000 0.263 34 D C -0.522 175.810 176.300 0.054 0.000 1.255 34 D CA 0.480 54.476 54.000 -0.007 0.000 0.914 34 D CB 0.285 41.053 40.800 -0.053 0.000 1.116 34 D HN 0.403 nan 8.370 nan 0.000 0.502 35 I N 0.854 121.430 120.570 0.010 0.000 2.692 35 I HA 0.190 4.361 4.170 0.001 0.000 0.293 35 I C -1.171 174.889 176.117 -0.096 0.000 1.200 35 I CA -0.777 60.494 61.300 -0.048 0.000 1.036 35 I CB 1.953 39.813 38.000 -0.233 0.000 1.258 35 I HN 0.141 nan 8.210 nan 0.000 0.421 36 E N 5.915 126.043 120.200 -0.119 0.000 2.151 36 E HA 0.573 4.924 4.350 0.001 0.000 0.275 36 E C -1.657 174.806 176.600 -0.228 0.000 0.936 36 E CA -0.627 55.694 56.400 -0.132 0.000 0.777 36 E CB 2.008 31.654 29.700 -0.090 0.000 1.108 36 E HN 0.359 nan 8.360 nan 0.000 0.401 37 V N 5.088 124.799 119.914 -0.339 0.000 2.447 37 V HA 0.292 4.413 4.120 0.001 0.000 0.292 37 V C -0.559 175.289 176.094 -0.409 0.000 1.021 37 V CA -0.835 61.147 62.300 -0.530 0.000 0.850 37 V CB 1.717 32.832 31.823 -1.180 0.000 1.005 37 V HN 0.689 nan 8.190 nan 0.000 0.426 38 D N 3.872 124.132 120.400 -0.235 0.000 2.342 38 D HA 0.589 5.229 4.640 0.001 0.000 0.243 38 D C -0.792 175.451 176.300 -0.094 0.000 1.019 38 D CA -0.417 53.503 54.000 -0.132 0.000 0.864 38 D CB 3.061 43.816 40.800 -0.075 0.000 1.315 38 D HN 0.307 nan 8.370 nan 0.000 0.468 39 L N 2.133 123.329 121.223 -0.045 0.000 2.307 39 L HA 0.467 4.808 4.340 0.001 0.000 0.282 39 L C -0.440 176.434 176.870 0.006 0.000 1.051 39 L CA -0.640 54.188 54.840 -0.019 0.000 0.804 39 L CB 1.206 43.256 42.059 -0.015 0.000 1.197 39 L HN 0.148 nan 8.230 nan 0.000 0.431 40 L N 3.891 125.129 121.223 0.025 0.000 2.362 40 L HA 0.500 4.841 4.340 0.001 0.000 0.275 40 L C -0.353 176.514 176.870 -0.004 0.000 0.998 40 L CA -0.544 54.303 54.840 0.010 0.000 0.820 40 L CB 1.998 44.053 42.059 -0.006 0.000 1.270 40 L HN 0.475 nan 8.230 nan 0.000 0.415 41 K N 3.890 124.239 120.400 -0.084 0.000 2.449 41 K HA 0.267 4.587 4.320 0.001 0.000 0.257 41 K C -0.526 175.932 176.600 -0.237 0.000 0.989 41 K CA -0.479 55.615 56.287 -0.321 0.000 0.916 41 K CB 0.531 32.914 32.500 -0.194 0.000 1.136 41 K HN 0.651 nan 8.250 nan 0.000 0.439 42 N N 3.453 121.993 118.700 -0.267 0.000 2.705 42 N HA -0.221 4.520 4.740 0.001 0.000 0.255 42 N C 0.596 176.058 175.510 -0.080 0.000 1.008 42 N CA 1.386 54.352 53.050 -0.139 0.000 0.742 42 N CB -1.458 36.961 38.487 -0.114 0.000 0.906 42 N HN 1.104 nan 8.380 nan 0.000 0.541 43 G N -1.109 107.652 108.800 -0.065 0.000 2.220 43 G HA2 -0.371 3.589 3.960 0.001 0.000 0.269 43 G HA3 -0.371 3.589 3.960 0.001 0.000 0.269 43 G C -0.035 174.845 174.900 -0.033 0.000 0.977 43 G CA 0.979 46.057 45.100 -0.037 0.000 0.634 43 G HN 0.612 nan 8.290 nan 0.000 0.539 44 E N -0.043 120.133 120.200 -0.040 0.000 2.242 44 E HA 0.468 4.819 4.350 0.001 0.000 0.275 44 E C 0.553 177.141 176.600 -0.020 0.000 1.002 44 E CA -0.956 55.428 56.400 -0.027 0.000 0.841 44 E CB 0.735 30.421 29.700 -0.024 0.000 1.109 44 E HN 0.254 nan 8.360 nan 0.000 0.394 45 R N 3.708 124.201 120.500 -0.012 0.000 2.370 45 R HA 0.133 4.473 4.340 0.001 0.000 0.309 45 R C -0.401 175.902 176.300 0.004 0.000 1.059 45 R CA -0.118 55.979 56.100 -0.006 0.000 0.981 45 R CB 0.160 30.455 30.300 -0.007 0.000 0.972 45 R HN 0.487 nan 8.270 nan 0.000 0.437 46 I N 4.662 125.240 120.570 0.013 0.000 2.441 46 I HA -0.003 4.167 4.170 0.001 0.000 0.287 46 I C 1.186 177.312 176.117 0.015 0.000 1.049 46 I CA 0.067 61.382 61.300 0.023 0.000 1.381 46 I CB 1.485 39.509 38.000 0.039 0.000 1.409 46 I HN 0.700 nan 8.210 nan 0.000 0.523 47 E N 3.938 124.145 120.200 0.013 0.000 2.075 47 E HA -0.053 4.298 4.350 0.001 0.000 0.190 47 E C 0.688 177.290 176.600 0.003 0.000 0.969 47 E CA 0.618 57.023 56.400 0.009 0.000 0.815 47 E CB 0.171 29.875 29.700 0.006 0.000 0.776 47 E HN 0.385 nan 8.360 nan 0.000 0.457 48 K N 1.916 122.314 120.400 -0.005 0.000 2.449 48 K HA 0.123 4.443 4.320 0.001 0.000 0.237 48 K C -1.352 175.220 176.600 -0.045 0.000 1.265 48 K CA -0.147 56.126 56.287 -0.023 0.000 1.193 48 K CB 0.061 32.552 32.500 -0.016 0.000 1.515 48 K HN -0.128 nan 8.250 nan 0.000 0.259 49 V N 2.565 122.448 119.914 -0.051 0.000 2.495 49 V HA 0.263 4.383 4.120 0.001 0.000 0.298 49 V C -0.180 175.804 176.094 -0.183 0.000 1.031 49 V CA -0.911 61.344 62.300 -0.075 0.000 0.871 49 V CB 1.773 33.623 31.823 0.045 0.000 0.988 49 V HN 0.453 nan 8.190 nan 0.000 0.432 50 E N 3.066 122.994 120.200 -0.453 0.000 2.202 50 E HA 0.587 4.937 4.350 0.001 0.000 0.272 50 E C -1.279 174.912 176.600 -0.681 0.000 0.951 50 E CA -0.704 55.295 56.400 -0.669 0.000 0.813 50 E CB 2.297 31.441 29.700 -0.926 0.000 1.151 50 E HN 0.947 nan 8.360 nan 0.000 0.398 51 H N -1.753 117.041 119.070 -0.460 0.000 2.731 51 H HA 0.449 5.005 4.556 0.001 0.000 0.368 51 H C -0.178 175.067 175.328 -0.138 0.000 1.168 51 H CA -1.059 54.684 56.048 -0.508 0.000 1.181 51 H CB 0.904 29.978 29.762 -1.146 0.000 1.743 51 H HN 0.415 nan 8.280 nan 0.000 0.547 52 S N 0.561 116.359 115.700 0.163 0.000 2.608 52 S HA 0.099 4.569 4.470 0.001 0.000 0.261 52 S C -0.181 174.538 174.600 0.199 0.000 1.314 52 S CA -0.794 57.523 58.200 0.194 0.000 0.992 52 S CB 0.438 63.774 63.200 0.228 0.000 0.935 52 S HN 0.702 nan 8.310 nan 0.000 0.564 53 D N 0.602 121.089 120.400 0.145 0.000 2.341 53 D HA 0.211 4.852 4.640 0.001 0.000 0.245 53 D C -0.031 176.318 176.300 0.081 0.000 1.106 53 D CA -0.313 53.754 54.000 0.113 0.000 0.905 53 D CB 0.827 41.672 40.800 0.075 0.000 1.202 53 D HN 0.470 nan 8.370 nan 0.000 0.426 54 L N 1.891 123.142 121.223 0.048 0.000 2.462 54 L HA 0.149 4.489 4.340 0.001 0.000 0.272 54 L C 0.134 177.001 176.870 -0.006 0.000 1.166 54 L CA 0.937 55.789 54.840 0.020 0.000 0.880 54 L CB 0.535 42.584 42.059 -0.017 0.000 1.142 54 L HN 0.268 nan 8.230 nan 0.000 0.473 55 S N 3.792 119.391 115.700 -0.168 0.000 2.776 55 S HA 0.881 5.351 4.470 0.001 0.000 0.292 55 S C -1.198 173.075 174.600 -0.545 0.000 1.187 55 S CA -0.405 57.555 58.200 -0.400 0.000 0.834 55 S CB 0.896 63.776 63.200 -0.534 0.000 1.199 55 S HN 0.574 nan 8.310 nan 0.000 0.514 56 F N -0.871 118.754 119.950 -0.541 0.000 2.686 56 F HA 0.866 5.394 4.527 0.001 0.000 0.311 56 F C -0.397 175.326 175.800 -0.128 0.000 1.128 56 F CA -0.851 56.912 58.000 -0.394 0.000 0.946 56 F CB 1.001 39.762 39.000 -0.399 0.000 1.336 56 F HN 0.421 nan 8.300 nan 0.000 0.457 57 S N 0.266 116.078 115.700 0.187 0.000 2.786 57 S HA 0.353 4.824 4.470 0.001 0.000 0.307 57 S C 0.734 175.300 174.600 -0.056 0.000 1.121 57 S CA -0.917 57.358 58.200 0.125 0.000 0.975 57 S CB 1.554 64.851 63.200 0.162 0.000 1.220 57 S HN 0.696 nan 8.310 nan 0.000 0.550 58 K N 1.152 121.482 120.400 -0.117 0.000 2.281 58 K HA -0.152 4.168 4.320 0.001 0.000 0.203 58 K C 0.384 176.763 176.600 -0.368 0.000 1.046 58 K CA 1.501 57.637 56.287 -0.251 0.000 0.938 58 K CB -0.440 31.968 32.500 -0.152 0.000 0.737 58 K HN 0.644 nan 8.250 nan 0.000 0.458 59 D N -2.592 117.669 120.400 -0.232 0.000 2.368 59 D HA -0.054 4.587 4.640 0.001 0.000 0.218 59 D C -0.019 176.246 176.300 -0.059 0.000 1.112 59 D CA -0.295 53.609 54.000 -0.160 0.000 0.834 59 D CB -0.577 40.202 40.800 -0.033 0.000 0.953 59 D HN 0.246 nan 8.370 nan 0.000 0.505 60 W N 0.448 121.704 121.300 -0.073 0.000 1.828 60 W HA -0.281 4.380 4.660 0.000 0.000 0.253 60 W C 0.295 176.600 176.519 -0.358 0.000 1.019 60 W CA 0.452 57.655 57.345 -0.236 0.000 0.447 60 W CB -2.528 26.738 29.460 -0.323 0.000 2.033 60 W HN 0.172 nan 8.180 nan 0.000 1.268 61 S N 0.430 116.099 115.700 -0.051 0.000 2.580 61 S HA 0.613 5.083 4.470 0.001 0.000 0.274 61 S C -0.167 174.255 174.600 -0.297 0.000 1.329 61 S CA -0.631 57.492 58.200 -0.128 0.000 1.036 61 S CB 0.963 64.167 63.200 0.007 0.000 0.919 61 S HN 0.061 nan 8.310 nan 0.000 0.515 62 F N 1.530 121.250 119.950 -0.383 0.000 2.370 62 F HA 0.592 5.119 4.527 0.001 0.000 0.319 62 F C 0.213 175.727 175.800 -0.476 0.000 1.129 62 F CA -0.561 57.078 58.000 -0.602 0.000 1.109 62 F CB 0.821 39.174 39.000 -1.078 0.000 1.262 62 F HN 0.765 nan 8.300 nan 0.000 0.534 63 Y N 0.210 120.534 120.300 0.040 0.000 2.571 63 Y HA 0.820 5.370 4.550 0.001 0.000 0.341 63 Y C -2.214 173.825 175.900 0.232 0.000 1.076 63 Y CA -2.095 56.070 58.100 0.109 0.000 1.029 63 Y CB 1.091 39.595 38.460 0.074 0.000 1.308 63 Y HN 0.489 nan 8.280 nan 0.000 0.461 64 L N 3.221 124.749 121.223 0.508 0.000 2.549 64 L HA 0.595 4.936 4.340 0.001 0.000 0.259 64 L C -2.061 175.110 176.870 0.502 0.000 0.934 64 L CA -0.706 54.405 54.840 0.452 0.000 0.865 64 L CB 2.278 44.619 42.059 0.470 0.000 1.352 64 L HN 0.852 nan 8.230 nan 0.000 0.410 65 L N 4.322 125.818 121.223 0.455 0.000 2.319 65 L HA 0.613 4.954 4.340 0.001 0.000 0.281 65 L C -1.677 175.422 176.870 0.380 0.000 1.005 65 L CA -0.034 55.111 54.840 0.509 0.000 0.828 65 L CB 1.193 43.494 42.059 0.403 0.000 1.227 65 L HN 0.472 nan 8.230 nan 0.000 0.415 66 Y N 5.384 125.861 120.300 0.295 0.000 2.342 66 Y HA 0.619 5.170 4.550 0.001 0.000 0.334 66 Y C -0.616 175.408 175.900 0.207 0.000 1.067 66 Y CA -0.022 58.207 58.100 0.216 0.000 1.128 66 Y CB 1.506 40.033 38.460 0.112 0.000 1.200 66 Y HN 0.620 nan 8.280 nan 0.000 0.464 67 Y N -0.664 119.704 120.300 0.114 0.000 2.544 67 Y HA 0.769 5.319 4.550 0.001 0.000 0.342 67 Y C -1.063 174.875 175.900 0.063 0.000 1.062 67 Y CA -1.034 57.087 58.100 0.036 0.000 1.023 67 Y CB 1.903 40.363 38.460 -0.000 0.000 1.308 67 Y HN 0.492 nan 8.280 nan 0.000 0.457 68 T N 1.984 116.614 114.554 0.126 0.000 2.916 68 T HA 0.257 4.607 4.350 0.001 0.000 0.305 68 T C -1.704 172.998 174.700 0.003 0.000 1.119 68 T CA -0.691 61.427 62.100 0.029 0.000 1.008 68 T CB 1.760 70.591 68.868 -0.061 0.000 1.129 68 T HN 0.848 nan 8.240 nan 0.000 0.480 69 E N 2.902 123.034 120.200 -0.113 0.000 2.259 69 E HA 0.552 4.902 4.350 0.001 0.000 0.281 69 E C -0.970 175.556 176.600 -0.122 0.000 1.027 69 E CA -0.546 55.579 56.400 -0.459 0.000 0.838 69 E CB 0.474 29.828 29.700 -0.578 0.000 1.066 69 E HN 0.438 nan 8.360 nan 0.000 0.401 70 F N 0.550 120.251 119.950 -0.414 0.000 2.715 70 F HA 0.595 5.122 4.527 0.001 0.000 0.318 70 F C -1.445 174.227 175.800 -0.213 0.000 1.141 70 F CA -1.282 56.553 58.000 -0.276 0.000 0.950 70 F CB 1.400 40.174 39.000 -0.378 0.000 1.374 70 F HN 0.107 nan 8.300 nan 0.000 0.477 71 T N 3.290 117.619 114.554 -0.375 0.000 2.963 71 T HA 0.440 4.790 4.350 0.001 0.000 0.328 71 T C -2.922 171.567 174.700 -0.352 0.000 1.048 71 T CA -0.975 60.853 62.100 -0.454 0.000 1.033 71 T CB 1.203 69.960 68.868 -0.184 0.000 1.010 71 T HN 0.483 nan 8.240 nan 0.000 0.469 72 P HA 0.311 nan 4.420 nan 0.000 0.271 72 P C -0.036 177.304 177.300 0.066 0.000 1.216 72 P CA -0.141 62.919 63.100 -0.066 0.000 0.776 72 P CB 0.874 32.580 31.700 0.010 0.000 0.881 73 T N -1.826 112.838 114.554 0.183 0.000 2.724 73 T HA 0.316 4.666 4.350 0.001 0.000 0.274 73 T C 1.043 175.814 174.700 0.117 0.000 0.984 73 T CA -0.573 61.598 62.100 0.118 0.000 1.024 73 T CB 1.137 70.072 68.868 0.111 0.000 1.320 73 T HN 0.285 nan 8.240 nan 0.000 0.555 74 E N 0.160 120.404 120.200 0.073 0.000 2.106 74 E HA -0.053 4.298 4.350 0.001 0.000 0.192 74 E C 1.826 178.461 176.600 0.058 0.000 0.984 74 E CA 1.307 57.738 56.400 0.052 0.000 0.806 74 E CB -0.016 29.702 29.700 0.031 0.000 0.750 74 E HN 0.716 nan 8.360 nan 0.000 0.458 75 K N 0.236 120.677 120.400 0.068 0.000 2.365 75 K HA 0.057 4.377 4.320 0.001 0.000 0.195 75 K C 0.025 176.664 176.600 0.065 0.000 1.079 75 K CA 0.042 56.360 56.287 0.053 0.000 0.979 75 K CB 0.468 32.987 32.500 0.032 0.000 0.929 75 K HN -0.225 nan 8.250 nan 0.000 0.523 76 D N 3.507 123.969 120.400 0.103 0.000 2.472 76 D HA -0.014 4.627 4.640 0.001 0.000 0.248 76 D C -0.617 175.741 176.300 0.097 0.000 1.174 76 D CA 0.600 54.643 54.000 0.071 0.000 0.883 76 D CB 0.666 41.570 40.800 0.172 0.000 1.149 76 D HN 0.325 nan 8.370 nan 0.000 0.488 77 E N 2.588 122.752 120.200 -0.059 0.000 2.174 77 E HA 0.268 4.618 4.350 0.001 0.000 0.282 77 E C -0.550 175.976 176.600 -0.124 0.000 0.992 77 E CA -0.542 55.869 56.400 0.018 0.000 0.803 77 E CB 1.063 30.765 29.700 0.004 0.000 1.090 77 E HN 0.364 nan 8.360 nan 0.000 0.396 78 Y N 0.799 121.247 120.300 0.248 0.000 2.446 78 Y HA 0.622 5.172 4.550 0.001 0.000 0.338 78 Y C 0.194 176.189 175.900 0.157 0.000 1.055 78 Y CA -0.697 57.508 58.100 0.175 0.000 1.101 78 Y CB 2.216 40.752 38.460 0.126 0.000 1.221 78 Y HN 0.639 nan 8.280 nan 0.000 0.460 79 A N 0.886 123.830 122.820 0.207 0.000 2.609 79 A HA 0.669 4.990 4.320 0.001 0.000 0.291 79 A C -1.835 175.790 177.584 0.069 0.000 1.096 79 A CA -0.748 51.369 52.037 0.132 0.000 0.684 79 A CB 1.116 20.164 19.000 0.080 0.000 1.282 79 A HN 0.845 nan 8.150 nan 0.000 0.412 80 c N 1.159 119.786 118.600 0.045 0.000 2.408 80 c HA 0.859 5.429 4.570 0.001 0.000 0.321 80 c C -0.168 173.906 174.090 -0.026 0.000 1.245 80 c CA -0.503 55.824 56.329 -0.004 0.000 1.523 80 c CB 0.678 43.189 42.510 0.001 0.000 2.178 80 c HN 0.899 nan 8.230 nan 0.000 0.488 81 R N 4.928 125.390 120.500 -0.063 0.000 2.360 81 R HA 0.727 5.068 4.340 0.001 0.000 0.318 81 R C -1.851 174.381 176.300 -0.113 0.000 0.950 81 R CA -0.301 55.757 56.100 -0.069 0.000 0.837 81 R CB 1.463 31.731 30.300 -0.053 0.000 1.165 81 R HN 0.676 nan 8.270 nan 0.000 0.458 82 V N 4.422 124.274 119.914 -0.104 0.000 2.487 82 V HA 0.358 4.478 4.120 0.001 0.000 0.298 82 V C -0.559 175.477 176.094 -0.097 0.000 1.028 82 V CA -0.950 61.266 62.300 -0.141 0.000 0.860 82 V CB 1.751 33.475 31.823 -0.165 0.000 0.991 82 V HN 0.699 nan 8.190 nan 0.000 0.427 83 N N 2.783 121.426 118.700 -0.096 0.000 2.284 83 N HA 0.560 5.300 4.740 0.001 0.000 0.300 83 N C -1.177 174.336 175.510 0.005 0.000 1.047 83 N CA -0.387 52.638 53.050 -0.043 0.000 0.821 83 N CB 1.499 39.957 38.487 -0.048 0.000 1.337 83 N HN 0.912 nan 8.380 nan 0.000 0.482 84 H N 1.624 120.636 119.070 -0.096 0.000 3.037 84 H HA 0.149 4.705 4.556 0.001 0.000 0.336 84 H C -0.337 174.970 175.328 -0.036 0.000 1.323 84 H CA -0.492 55.505 56.048 -0.085 0.000 1.159 84 H CB 1.463 31.155 29.762 -0.116 0.000 1.882 84 H HN 0.272 nan 8.280 nan 0.000 0.535 85 V N 2.727 122.356 119.914 -0.474 0.000 2.759 85 V HA -0.167 3.953 4.120 0.001 0.000 0.256 85 V C 1.923 177.980 176.094 -0.062 0.000 1.080 85 V CA 2.781 64.935 62.300 -0.242 0.000 1.101 85 V CB -0.592 31.062 31.823 -0.280 0.000 0.698 85 V HN 0.871 nan 8.190 nan 0.000 0.477 86 T N -1.786 112.824 114.554 0.094 0.000 3.055 86 T HA 0.157 4.507 4.350 0.001 0.000 0.265 86 T C 0.658 175.422 174.700 0.107 0.000 1.111 86 T CA 0.237 62.437 62.100 0.166 0.000 1.118 86 T CB -0.336 68.712 68.868 0.299 0.000 0.909 86 T HN 0.361 nan 8.240 nan 0.000 0.501 87 L N 2.960 124.238 121.223 0.092 0.000 2.257 87 L HA 0.351 4.692 4.340 0.001 0.000 0.290 87 L C 1.689 178.574 176.870 0.024 0.000 1.044 87 L CA -0.640 54.230 54.840 0.052 0.000 0.810 87 L CB 1.360 43.446 42.059 0.045 0.000 1.193 87 L HN 0.206 nan 8.230 nan 0.000 0.425 88 S N 1.956 117.668 115.700 0.020 0.000 2.440 88 S HA -0.105 4.366 4.470 0.001 0.000 0.238 88 S C 0.624 175.227 174.600 0.004 0.000 1.010 88 S CA 0.764 58.969 58.200 0.010 0.000 0.972 88 S CB 0.012 63.218 63.200 0.010 0.000 0.774 88 S HN 0.761 nan 8.310 nan 0.000 0.501 89 Q N 0.195 119.997 119.800 0.004 0.000 2.482 89 Q HA 0.485 4.826 4.340 0.001 0.000 0.286 89 Q C -3.118 172.880 176.000 -0.004 0.000 1.007 89 Q CA -2.321 53.480 55.803 -0.002 0.000 0.801 89 Q CB 2.073 30.811 28.738 -0.002 0.000 1.455 89 Q HN 0.111 nan 8.270 nan 0.000 0.398 90 P HA 0.088 nan 4.420 nan 0.000 0.272 90 P C -1.322 175.969 177.300 -0.015 0.000 1.223 90 P CA -0.120 62.970 63.100 -0.017 0.000 0.784 90 P CB 0.542 32.227 31.700 -0.026 0.000 0.923 91 K N 2.339 122.727 120.400 -0.021 0.000 2.235 91 K HA 0.416 4.736 4.320 0.001 0.000 0.266 91 K C -0.627 175.964 176.600 -0.015 0.000 0.980 91 K CA -0.551 55.727 56.287 -0.014 0.000 0.849 91 K CB 0.553 33.044 32.500 -0.017 0.000 1.098 91 K HN 0.359 nan 8.250 nan 0.000 0.445 92 I N 4.924 125.492 120.570 -0.002 0.000 2.336 92 I HA 0.255 4.426 4.170 0.001 0.000 0.292 92 I C -0.389 175.743 176.117 0.024 0.000 0.991 92 I CA -0.972 60.332 61.300 0.007 0.000 1.227 92 I CB 1.442 39.448 38.000 0.010 0.000 1.366 92 I HN 0.270 nan 8.210 nan 0.000 0.466 93 V N 6.754 126.691 119.914 0.037 0.000 2.378 93 V HA 0.306 4.426 4.120 0.001 0.000 0.288 93 V C 0.337 176.492 176.094 0.102 0.000 1.016 93 V CA -0.962 61.377 62.300 0.065 0.000 0.840 93 V CB 1.679 33.545 31.823 0.071 0.000 0.994 93 V HN 0.641 nan 8.190 nan 0.000 0.431 94 K N 3.047 123.513 120.400 0.110 0.000 2.270 94 K HA 0.159 4.480 4.320 0.001 0.000 0.276 94 K C -0.441 176.300 176.600 0.235 0.000 1.023 94 K CA -0.559 55.820 56.287 0.153 0.000 0.955 94 K CB 1.056 33.620 32.500 0.107 0.000 0.975 94 K HN 0.690 nan 8.250 nan 0.000 0.471 95 W N 5.055 126.409 121.300 0.091 0.000 2.724 95 W HA -0.031 4.630 4.660 0.001 0.000 0.347 95 W C -0.284 176.299 176.519 0.107 0.000 1.338 95 W CA -0.299 57.108 57.345 0.105 0.000 1.450 95 W CB -0.417 29.115 29.460 0.120 0.000 1.534 95 W HN 0.429 nan 8.180 nan 0.000 0.508 96 D N 4.538 124.930 120.400 -0.014 0.000 2.343 96 D HA 0.081 4.722 4.640 0.001 0.000 0.255 96 D C 1.321 177.295 176.300 -0.542 0.000 1.187 96 D CA 0.134 54.007 54.000 -0.211 0.000 0.875 96 D CB 0.906 41.680 40.800 -0.043 0.000 1.136 96 D HN 0.505 nan 8.370 nan 0.000 0.469 97 R N 1.840 121.920 120.500 -0.700 0.000 2.193 97 R HA -0.044 4.297 4.340 0.001 0.000 0.213 97 R C 0.051 176.188 176.300 -0.272 0.000 1.055 97 R CA 0.833 56.436 56.100 -0.827 0.000 0.995 97 R CB 0.137 29.983 30.300 -0.756 0.000 0.893 97 R HN 0.469 nan 8.270 nan 0.000 0.459 98 D N -0.420 119.887 120.400 -0.154 0.000 2.894 98 D HA 0.180 4.821 4.640 0.001 0.000 0.248 98 D C 0.326 176.630 176.300 0.006 0.000 1.291 98 D CA 0.085 54.061 54.000 -0.041 0.000 0.840 98 D CB 0.338 41.115 40.800 -0.038 0.000 1.044 98 D HN -0.109 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.631 119.600 0.051 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.357 55.300 0.094 0.000 0.988 99 M CB 0.000 32.640 32.600 0.067 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411