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 3ixa_1_E 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 0.019 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 1 I N 3.343 123.911 120.570 -0.003 0.000 2.741 1 I HA -0.038 4.131 4.170 -0.001 0.000 0.288 1 I C -0.187 175.986 176.117 0.092 0.000 1.192 1 I CA 0.889 62.190 61.300 0.003 0.000 1.426 1 I CB 0.315 38.256 38.000 -0.099 0.000 1.367 1 I HN 0.560 nan 8.210 nan 0.000 0.563 2 Q N 7.211 127.083 119.800 0.118 0.000 2.274 2 Q HA 0.507 4.846 4.340 -0.001 0.000 0.268 2 Q C -1.154 174.967 176.000 0.202 0.000 1.015 2 Q CA -0.796 55.127 55.803 0.201 0.000 0.775 2 Q CB 2.511 31.342 28.738 0.155 0.000 1.256 2 Q HN 0.551 nan 8.270 nan 0.000 0.442 3 R N 1.052 121.722 120.500 0.283 0.000 2.599 3 R HA 0.478 4.817 4.340 -0.001 0.000 0.295 3 R C -0.740 175.671 176.300 0.186 0.000 0.963 3 R CA -0.630 55.594 56.100 0.207 0.000 0.883 3 R CB 1.989 32.403 30.300 0.189 0.000 1.171 3 R HN 0.460 nan 8.270 nan 0.000 0.450 4 T N 4.381 119.001 114.554 0.110 0.000 2.884 4 T HA 0.186 4.536 4.350 -0.001 0.000 0.298 4 T C -2.129 172.568 174.700 -0.005 0.000 0.998 4 T CA -1.296 60.824 62.100 0.034 0.000 1.124 4 T CB 0.753 69.652 68.868 0.052 0.000 0.931 4 T HN 0.319 nan 8.240 nan 0.000 0.531 5 P HA 0.257 nan 4.420 nan 0.000 0.271 5 P C -0.594 176.707 177.300 0.001 0.000 1.216 5 P CA -0.551 62.523 63.100 -0.043 0.000 0.771 5 P CB 0.591 32.125 31.700 -0.276 0.000 0.864 6 K N 2.914 123.341 120.400 0.045 0.000 2.172 6 K HA 0.517 4.837 4.320 -0.001 0.000 0.276 6 K C 0.001 176.620 176.600 0.032 0.000 1.013 6 K CA -0.469 55.842 56.287 0.039 0.000 0.913 6 K CB 0.364 32.894 32.500 0.051 0.000 1.055 6 K HN 0.407 nan 8.250 nan 0.000 0.461 7 I N 2.757 123.358 120.570 0.051 0.000 2.436 7 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 7 I C -0.405 175.801 176.117 0.148 0.000 1.010 7 I CA -0.574 60.771 61.300 0.074 0.000 1.098 7 I CB 1.717 39.739 38.000 0.038 0.000 1.266 7 I HN 0.270 nan 8.210 nan 0.000 0.434 8 Q N 5.519 125.472 119.800 0.256 0.000 2.340 8 Q HA 0.651 4.990 4.340 -0.001 0.000 0.268 8 Q C -1.343 174.944 176.000 0.478 0.000 1.031 8 Q CA -0.901 55.112 55.803 0.350 0.000 0.804 8 Q CB 3.413 32.352 28.738 0.336 0.000 1.286 8 Q HN 0.390 nan 8.270 nan 0.000 0.448 9 V N 3.571 123.739 119.914 0.424 0.000 2.448 9 V HA 0.629 4.749 4.120 -0.001 0.000 0.295 9 V C -0.982 175.425 176.094 0.522 0.000 1.025 9 V CA -0.707 61.791 62.300 0.331 0.000 0.859 9 V CB 0.155 32.130 31.823 0.253 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.431 10 Y N 1.599 122.006 120.300 0.178 0.000 2.713 10 Y HA 0.756 5.306 4.550 -0.000 0.000 0.335 10 Y C -0.341 175.601 175.900 0.070 0.000 1.222 10 Y CA -1.275 56.986 58.100 0.269 0.000 1.061 10 Y CB 0.904 39.488 38.460 0.207 0.000 1.314 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.844 116.745 115.700 0.335 0.000 2.617 11 S HA 0.454 4.923 4.470 -0.001 0.000 0.283 11 S C 0.747 175.463 174.600 0.195 0.000 1.189 11 S CA -0.497 57.807 58.200 0.174 0.000 1.036 11 S CB 2.182 65.607 63.200 0.376 0.000 1.014 11 S HN 1.028 nan 8.310 nan 0.000 0.522 12 R N 0.602 121.143 120.500 0.067 0.000 2.075 12 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 12 R C 0.103 176.234 176.300 -0.280 0.000 1.126 12 R CA 1.128 57.153 56.100 -0.126 0.000 0.963 12 R CB -0.132 30.025 30.300 -0.238 0.000 0.858 12 R HN 0.774 nan 8.270 nan 0.000 0.435 13 H N -0.342 118.832 119.070 0.175 0.000 2.670 13 H HA 0.332 4.887 4.556 -0.001 0.000 0.361 13 H C -2.345 173.083 175.328 0.167 0.000 1.169 13 H CA -2.848 53.282 56.048 0.137 0.000 1.198 13 H CB 1.344 31.169 29.762 0.105 0.000 1.700 13 H HN 0.028 nan 8.280 nan 0.000 0.542 14 P HA -0.017 nan 4.420 nan 0.000 0.261 14 P C -0.436 176.992 177.300 0.213 0.000 1.183 14 P CA 0.047 63.271 63.100 0.207 0.000 0.761 14 P CB 0.042 31.828 31.700 0.143 0.000 0.785 15 A N 3.500 126.479 122.820 0.265 0.000 2.548 15 A HA 0.100 4.420 4.320 -0.001 0.000 0.247 15 A C 0.452 178.123 177.584 0.145 0.000 1.067 15 A CA 0.340 52.538 52.037 0.269 0.000 0.757 15 A CB -0.510 18.761 19.000 0.452 0.000 0.996 15 A HN 0.603 nan 8.150 nan 0.000 0.504 16 E N 3.041 123.293 120.200 0.085 0.000 2.246 16 E HA 0.263 4.612 4.350 -0.001 0.000 0.266 16 E C -0.921 175.690 176.600 0.020 0.000 0.880 16 E CA -0.895 55.534 56.400 0.047 0.000 0.762 16 E CB 0.785 30.500 29.700 0.026 0.000 1.180 16 E HN 0.694 nan 8.360 nan 0.000 0.416 17 N N 2.385 121.104 118.700 0.031 0.000 2.454 17 N HA 0.153 4.893 4.740 -0.001 0.000 0.260 17 N C 0.775 176.282 175.510 -0.006 0.000 1.218 17 N CA 1.484 54.548 53.050 0.023 0.000 0.904 17 N CB 1.113 39.625 38.487 0.041 0.000 1.065 17 N HN 0.883 nan 8.380 nan 0.000 0.462 18 G N 0.889 109.674 108.800 -0.026 0.000 2.162 18 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 18 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 18 G C 0.222 175.086 174.900 -0.059 0.000 0.976 18 G CA 0.459 45.537 45.100 -0.036 0.000 0.655 18 G HN 0.594 nan 8.290 nan 0.000 0.533 19 K N 1.132 121.481 120.400 -0.084 0.000 2.323 19 K HA 0.598 4.917 4.320 -0.001 0.000 0.259 19 K C 0.780 177.285 176.600 -0.158 0.000 0.947 19 K CA 0.073 56.305 56.287 -0.092 0.000 0.819 19 K CB 1.165 33.629 32.500 -0.060 0.000 1.109 19 K HN 0.375 nan 8.250 nan 0.000 0.429 20 S N 2.971 118.584 115.700 -0.146 0.000 2.579 20 S HA 0.290 4.759 4.470 -0.001 0.000 0.275 20 S C 0.068 174.576 174.600 -0.152 0.000 1.345 20 S CA -0.386 57.694 58.200 -0.200 0.000 1.031 20 S CB 0.786 63.896 63.200 -0.151 0.000 0.892 20 S HN 0.728 nan 8.310 nan 0.000 0.529 21 N N -0.252 118.323 118.700 -0.208 0.000 3.364 21 N HA 0.502 5.242 4.740 -0.001 0.000 0.294 21 N C -2.232 173.317 175.510 0.064 0.000 1.562 21 N CA -0.741 52.325 53.050 0.026 0.000 0.862 21 N CB 0.957 39.373 38.487 -0.117 0.000 1.691 21 N HN 0.608 nan 8.380 nan 0.000 0.572 22 F N 1.022 121.117 119.950 0.242 0.000 2.518 22 F HA 0.481 5.008 4.527 -0.001 0.000 0.323 22 F C -0.139 175.645 175.800 -0.027 0.000 1.129 22 F CA -0.708 57.389 58.000 0.162 0.000 0.920 22 F CB 1.565 40.593 39.000 0.046 0.000 1.160 22 F HN 0.237 nan 8.300 nan 0.000 0.440 23 L N 5.268 126.312 121.223 -0.298 0.000 2.276 23 L HA 0.491 4.831 4.340 -0.001 0.000 0.286 23 L C -0.819 175.815 176.870 -0.393 0.000 1.061 23 L CA -0.073 54.262 54.840 -0.842 0.000 0.807 23 L CB 0.205 41.305 42.059 -1.598 0.000 1.177 23 L HN 0.436 nan 8.230 nan 0.000 0.429 24 N N 3.826 122.238 118.700 -0.481 0.000 2.372 24 N HA 0.362 5.102 4.740 -0.001 0.000 0.291 24 N C -1.395 173.906 175.510 -0.348 0.000 1.024 24 N CA -0.312 52.471 53.050 -0.444 0.000 0.873 24 N CB 1.764 39.657 38.487 -0.990 0.000 1.206 24 N HN 0.620 nan 8.380 nan 0.000 0.486 25 c N 4.059 122.642 118.600 -0.028 0.000 2.316 25 c HA 0.438 5.008 4.570 -0.001 0.000 0.324 25 c C -0.952 173.332 174.090 0.322 0.000 1.226 25 c CA -0.740 55.656 56.329 0.112 0.000 1.450 25 c CB -1.300 41.244 42.510 0.057 0.000 2.123 25 c HN 0.661 nan 8.230 nan 0.000 0.454 26 Y N 6.551 127.007 120.300 0.261 0.000 2.353 26 Y HA 0.578 5.128 4.550 -0.001 0.000 0.340 26 Y C -0.130 175.935 175.900 0.275 0.000 0.972 26 Y CA -0.669 57.629 58.100 0.330 0.000 1.157 26 Y CB 1.311 40.029 38.460 0.431 0.000 1.157 26 Y HN 0.651 nan 8.280 nan 0.000 0.495 27 V N 3.833 123.726 119.914 -0.036 0.000 2.384 27 V HA 0.879 4.998 4.120 -0.001 0.000 0.287 27 V C -0.431 175.655 176.094 -0.013 0.000 1.020 27 V CA -0.331 61.938 62.300 -0.051 0.000 0.850 27 V CB 0.620 32.380 31.823 -0.105 0.000 0.987 27 V HN 0.806 nan 8.190 nan 0.000 0.436 28 S N 2.281 117.976 115.700 -0.008 0.000 2.661 28 S HA 0.893 5.363 4.470 -0.001 0.000 0.285 28 S C 0.713 175.436 174.600 0.206 0.000 1.138 28 S CA -0.072 58.160 58.200 0.055 0.000 0.855 28 S CB 1.437 64.502 63.200 -0.225 0.000 1.136 28 S HN 2.606 nan 8.310 nan 0.000 0.484 29 G N 0.251 109.120 108.800 0.115 0.000 2.143 29 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.248 29 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.248 29 G C -0.236 174.750 174.900 0.143 0.000 0.991 29 G CA 0.529 45.687 45.100 0.097 0.000 0.689 29 G HN 1.576 nan 8.290 nan 0.000 0.522 30 F N -0.519 119.487 119.950 0.094 0.000 2.432 30 F HA 0.912 5.439 4.527 -0.001 0.000 0.329 30 F C 0.074 176.058 175.800 0.306 0.000 1.076 30 F CA -1.888 56.142 58.000 0.050 0.000 1.018 30 F CB 1.403 40.262 39.000 -0.235 0.000 1.201 30 F HN 0.167 nan 8.300 nan 0.000 0.489 31 H N 1.415 120.745 119.070 0.433 0.000 3.086 31 H HA 0.328 4.884 4.556 -0.001 0.000 0.353 31 H C -2.974 172.649 175.328 0.491 0.000 1.134 31 H CA -1.482 54.840 56.048 0.457 0.000 1.248 31 H CB 3.115 33.001 29.762 0.207 0.000 1.878 31 H HN 0.466 nan 8.280 nan 0.000 0.527 32 P HA 0.043 nan 4.420 nan 0.000 0.286 32 P C 0.667 178.083 177.300 0.195 0.000 1.293 32 P CA -0.114 63.084 63.100 0.164 0.000 0.770 32 P CB 0.799 32.580 31.700 0.135 0.000 1.206 33 S N -2.730 112.859 115.700 -0.184 0.000 2.489 33 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 33 S C 0.408 175.009 174.600 0.001 0.000 0.995 33 S CA 0.233 58.182 58.200 -0.418 0.000 0.934 33 S CB -1.044 61.507 63.200 -1.081 0.000 0.771 33 S HN 0.296 nan 8.310 nan 0.000 0.522 34 D N 1.536 121.926 120.400 -0.016 0.000 2.434 34 D HA 0.482 5.122 4.640 -0.001 0.000 0.252 34 D C -0.600 175.708 176.300 0.012 0.000 1.185 34 D CA 0.656 54.639 54.000 -0.028 0.000 0.886 34 D CB 0.378 41.134 40.800 -0.073 0.000 1.148 34 D HN 0.433 nan 8.370 nan 0.000 0.483 35 I N 1.321 121.867 120.570 -0.041 0.000 2.841 35 I HA 0.229 4.398 4.170 -0.001 0.000 0.298 35 I C -1.266 174.765 176.117 -0.144 0.000 1.304 35 I CA -0.681 60.550 61.300 -0.114 0.000 1.019 35 I CB 1.743 39.522 38.000 -0.368 0.000 1.282 35 I HN 0.160 nan 8.210 nan 0.000 0.432 36 E N 5.532 125.630 120.200 -0.170 0.000 2.165 36 E HA 0.580 4.930 4.350 -0.001 0.000 0.266 36 E C -1.517 174.908 176.600 -0.291 0.000 0.889 36 E CA -0.703 55.587 56.400 -0.185 0.000 0.756 36 E CB 2.639 32.264 29.700 -0.125 0.000 1.131 36 E HN 0.248 nan 8.360 nan 0.000 0.411 37 V N 3.447 123.093 119.914 -0.447 0.000 2.588 37 V HA 0.360 4.480 4.120 -0.001 0.000 0.304 37 V C -0.748 175.074 176.094 -0.454 0.000 1.042 37 V CA -0.852 61.075 62.300 -0.623 0.000 0.877 37 V CB 2.021 33.063 31.823 -1.302 0.000 0.996 37 V HN 0.659 nan 8.190 nan 0.000 0.425 38 D N 3.626 123.863 120.400 -0.271 0.000 2.738 38 D HA 0.602 5.242 4.640 -0.001 0.000 0.237 38 D C -0.788 175.449 176.300 -0.105 0.000 1.123 38 D CA -0.313 53.599 54.000 -0.146 0.000 0.856 38 D CB 2.881 43.626 40.800 -0.092 0.000 1.552 38 D HN 0.294 nan 8.370 nan 0.000 0.480 39 L N 1.622 122.811 121.223 -0.056 0.000 2.309 39 L HA 0.516 4.856 4.340 -0.001 0.000 0.282 39 L C -0.353 176.514 176.870 -0.006 0.000 1.036 39 L CA -0.660 54.160 54.840 -0.034 0.000 0.806 39 L CB 1.074 43.108 42.059 -0.041 0.000 1.220 39 L HN 0.116 nan 8.230 nan 0.000 0.429 40 L N 3.387 124.620 121.223 0.016 0.000 2.354 40 L HA 0.585 4.925 4.340 -0.001 0.000 0.269 40 L C -0.462 176.414 176.870 0.010 0.000 1.005 40 L CA -0.720 54.125 54.840 0.009 0.000 0.819 40 L CB 2.056 44.111 42.059 -0.008 0.000 1.311 40 L HN 0.488 nan 8.230 nan 0.000 0.423 41 K N 2.640 123.002 120.400 -0.062 0.000 2.450 41 K HA 0.301 4.620 4.320 -0.001 0.000 0.257 41 K C -0.513 175.965 176.600 -0.203 0.000 0.953 41 K CA -0.500 55.628 56.287 -0.265 0.000 0.844 41 K CB 0.813 33.216 32.500 -0.162 0.000 1.103 41 K HN 0.665 nan 8.250 nan 0.000 0.429 42 N N 3.205 121.762 118.700 -0.239 0.000 2.716 42 N HA -0.222 4.518 4.740 -0.001 0.000 0.250 42 N C 0.553 176.020 175.510 -0.072 0.000 1.033 42 N CA 1.527 54.501 53.050 -0.127 0.000 0.727 42 N CB -1.333 37.090 38.487 -0.106 0.000 0.950 42 N HN 1.120 nan 8.380 nan 0.000 0.541 43 G N -1.153 107.612 108.800 -0.059 0.000 2.184 43 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.264 43 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.264 43 G C -0.192 174.690 174.900 -0.030 0.000 0.975 43 G CA 0.844 45.923 45.100 -0.034 0.000 0.642 43 G HN 0.616 nan 8.290 nan 0.000 0.536 44 E N -0.030 120.148 120.200 -0.036 0.000 2.191 44 E HA 0.491 4.840 4.350 -0.001 0.000 0.274 44 E C 0.280 176.869 176.600 -0.018 0.000 0.948 44 E CA -1.037 55.348 56.400 -0.025 0.000 0.802 44 E CB 1.621 31.308 29.700 -0.023 0.000 1.137 44 E HN 0.284 nan 8.360 nan 0.000 0.397 45 R N 2.516 123.008 120.500 -0.014 0.000 2.489 45 R HA 0.119 4.458 4.340 -0.001 0.000 0.287 45 R C -0.284 176.016 176.300 -0.000 0.000 1.053 45 R CA -0.041 56.053 56.100 -0.010 0.000 1.036 45 R CB 0.276 30.569 30.300 -0.013 0.000 0.966 45 R HN 0.488 nan 8.270 nan 0.000 0.432 46 I N 4.378 124.952 120.570 0.008 0.000 2.416 46 I HA -0.010 4.160 4.170 -0.001 0.000 0.288 46 I C 1.151 177.274 176.117 0.010 0.000 1.051 46 I CA 0.193 61.503 61.300 0.017 0.000 1.375 46 I CB 1.505 39.522 38.000 0.028 0.000 1.407 46 I HN 0.742 nan 8.210 nan 0.000 0.516 47 E N 4.779 124.984 120.200 0.009 0.000 2.216 47 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 47 E C 0.328 176.929 176.600 0.003 0.000 0.988 47 E CA 0.640 57.044 56.400 0.006 0.000 0.834 47 E CB 0.274 29.977 29.700 0.005 0.000 0.772 47 E HN 0.442 nan 8.360 nan 0.000 0.479 48 K N 1.261 121.660 120.400 -0.003 0.000 2.535 48 K HA 0.234 4.554 4.320 -0.001 0.000 0.242 48 K C -0.732 175.847 176.600 -0.035 0.000 1.210 48 K CA -0.130 56.148 56.287 -0.015 0.000 1.178 48 K CB 0.656 33.150 32.500 -0.011 0.000 1.778 48 K HN -0.170 nan 8.250 nan 0.000 0.372 49 V N 1.924 121.818 119.914 -0.034 0.000 2.409 49 V HA 0.251 4.371 4.120 -0.001 0.000 0.291 49 V C -0.107 175.917 176.094 -0.117 0.000 1.020 49 V CA -0.726 61.544 62.300 -0.050 0.000 0.848 49 V CB 1.499 33.348 31.823 0.043 0.000 0.990 49 V HN 0.508 nan 8.190 nan 0.000 0.430 50 E N 3.005 122.979 120.200 -0.377 0.000 2.232 50 E HA 0.692 5.042 4.350 -0.001 0.000 0.264 50 E C -1.149 175.100 176.600 -0.586 0.000 0.973 50 E CA -0.794 55.289 56.400 -0.529 0.000 0.849 50 E CB 1.988 31.274 29.700 -0.689 0.000 1.198 50 E HN 0.954 nan 8.360 nan 0.000 0.407 51 H N -2.441 116.340 119.070 -0.482 0.000 2.895 51 H HA 0.427 4.982 4.556 -0.001 0.000 0.373 51 H C -0.618 174.634 175.328 -0.126 0.000 1.174 51 H CA -1.135 54.625 56.048 -0.479 0.000 1.144 51 H CB 0.993 30.067 29.762 -1.147 0.000 1.793 51 H HN 0.427 nan 8.280 nan 0.000 0.551 52 S N 1.040 116.813 115.700 0.122 0.000 2.580 52 S HA 0.033 4.503 4.470 -0.001 0.000 0.266 52 S C -0.226 174.430 174.600 0.093 0.000 1.354 52 S CA -0.620 57.657 58.200 0.129 0.000 1.008 52 S CB 0.341 63.656 63.200 0.192 0.000 0.898 52 S HN 0.690 nan 8.310 nan 0.000 0.555 53 D N 1.035 121.467 120.400 0.054 0.000 2.350 53 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 53 D C 0.169 176.485 176.300 0.025 0.000 1.119 53 D CA -0.363 53.662 54.000 0.042 0.000 0.886 53 D CB 0.638 41.446 40.800 0.012 0.000 1.195 53 D HN 0.512 nan 8.370 nan 0.000 0.437 54 L N 2.296 123.541 121.223 0.035 0.000 2.667 54 L HA -0.063 4.277 4.340 -0.001 0.000 0.278 54 L C 0.263 177.113 176.870 -0.033 0.000 1.217 54 L CA 1.140 55.984 54.840 0.007 0.000 0.935 54 L CB -0.100 41.961 42.059 0.003 0.000 1.193 54 L HN 0.270 nan 8.230 nan 0.000 0.493 55 S N 3.732 119.311 115.700 -0.200 0.000 2.806 55 S HA 0.905 5.375 4.470 -0.001 0.000 0.306 55 S C -1.115 173.278 174.600 -0.345 0.000 1.167 55 S CA -0.454 57.520 58.200 -0.377 0.000 0.847 55 S CB 0.962 63.828 63.200 -0.558 0.000 1.216 55 S HN 0.498 nan 8.310 nan 0.000 0.532 56 F N -0.679 119.119 119.950 -0.253 0.000 2.686 56 F HA 0.815 5.341 4.527 -0.001 0.000 0.311 56 F C -0.279 175.595 175.800 0.123 0.000 1.128 56 F CA -0.952 56.985 58.000 -0.105 0.000 0.946 56 F CB 0.797 39.647 39.000 -0.250 0.000 1.336 56 F HN 0.398 nan 8.300 nan 0.000 0.457 57 S N 0.420 116.337 115.700 0.362 0.000 2.694 57 S HA 0.344 4.814 4.470 -0.001 0.000 0.278 57 S C 0.931 175.534 174.600 0.006 0.000 1.152 57 S CA -0.964 57.341 58.200 0.175 0.000 1.010 57 S CB 1.288 64.552 63.200 0.107 0.000 1.104 57 S HN 0.706 nan 8.310 nan 0.000 0.547 58 K N 1.009 121.341 120.400 -0.114 0.000 2.113 58 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 58 K C 1.124 177.446 176.600 -0.463 0.000 1.047 58 K CA 1.852 57.971 56.287 -0.280 0.000 0.928 58 K CB -0.422 31.968 32.500 -0.183 0.000 0.716 58 K HN 0.702 nan 8.250 nan 0.000 0.446 59 D N -1.854 118.387 120.400 -0.266 0.000 2.336 59 D HA -0.145 4.495 4.640 -0.001 0.000 0.229 59 D C -0.015 176.203 176.300 -0.137 0.000 1.061 59 D CA 0.155 54.027 54.000 -0.214 0.000 0.875 59 D CB -0.476 40.287 40.800 -0.063 0.000 0.904 59 D HN 0.413 nan 8.370 nan 0.000 0.525 60 W N -0.124 121.122 121.300 -0.090 0.000 1.440 60 W HA -0.279 4.381 4.660 -0.000 0.000 0.242 60 W C 0.410 176.681 176.519 -0.413 0.000 0.991 60 W CA 0.450 57.606 57.345 -0.316 0.000 0.407 60 W CB -2.337 26.895 29.460 -0.380 0.000 1.999 60 W HN 0.207 nan 8.180 nan 0.000 1.219 61 S N 0.716 116.385 115.700 -0.052 0.000 2.584 61 S HA 0.646 5.115 4.470 -0.001 0.000 0.273 61 S C -0.203 174.260 174.600 -0.228 0.000 1.311 61 S CA -0.648 57.481 58.200 -0.118 0.000 1.034 61 S CB 0.982 64.187 63.200 0.008 0.000 0.939 61 S HN 0.050 nan 8.310 nan 0.000 0.513 62 F N 1.732 121.489 119.950 -0.322 0.000 2.370 62 F HA 0.556 5.083 4.527 -0.000 0.000 0.324 62 F C 0.210 175.682 175.800 -0.546 0.000 1.116 62 F CA -0.632 57.027 58.000 -0.569 0.000 1.123 62 F CB 0.836 39.153 39.000 -1.138 0.000 1.238 62 F HN 0.750 nan 8.300 nan 0.000 0.536 63 Y N -0.292 119.998 120.300 -0.016 0.000 2.534 63 Y HA 0.821 5.370 4.550 -0.000 0.000 0.345 63 Y C -2.040 174.036 175.900 0.293 0.000 1.031 63 Y CA -1.709 56.459 58.100 0.114 0.000 1.022 63 Y CB 1.124 39.623 38.460 0.065 0.000 1.292 63 Y HN 0.447 nan 8.280 nan 0.000 0.459 64 L N 3.845 125.375 121.223 0.512 0.000 2.445 64 L HA 0.532 4.872 4.340 -0.001 0.000 0.262 64 L C -1.579 175.631 176.870 0.566 0.000 0.974 64 L CA -1.106 54.011 54.840 0.463 0.000 0.822 64 L CB 2.544 44.876 42.059 0.456 0.000 1.339 64 L HN 0.744 nan 8.230 nan 0.000 0.409 65 L N 2.404 123.938 121.223 0.519 0.000 2.287 65 L HA 0.500 4.840 4.340 -0.001 0.000 0.287 65 L C -1.315 175.789 176.870 0.390 0.000 1.022 65 L CA 0.146 55.304 54.840 0.530 0.000 0.814 65 L CB 0.774 43.084 42.059 0.418 0.000 1.217 65 L HN 0.292 nan 8.230 nan 0.000 0.420 66 Y N 5.367 125.844 120.300 0.295 0.000 2.361 66 Y HA 0.596 5.146 4.550 -0.001 0.000 0.332 66 Y C -0.689 175.336 175.900 0.208 0.000 1.101 66 Y CA -0.323 57.898 58.100 0.202 0.000 1.137 66 Y CB 1.550 40.056 38.460 0.077 0.000 1.207 66 Y HN 0.617 nan 8.280 nan 0.000 0.463 67 Y N -0.662 119.723 120.300 0.142 0.000 2.552 67 Y HA 0.735 5.285 4.550 -0.001 0.000 0.337 67 Y C -1.133 174.826 175.900 0.098 0.000 1.094 67 Y CA -1.074 57.069 58.100 0.072 0.000 1.028 67 Y CB 1.865 40.361 38.460 0.059 0.000 1.321 67 Y HN 0.512 nan 8.280 nan 0.000 0.456 68 T N 1.556 116.210 114.554 0.168 0.000 2.923 68 T HA 0.275 4.625 4.350 -0.001 0.000 0.311 68 T C -1.538 173.141 174.700 -0.035 0.000 1.183 68 T CA -0.630 61.504 62.100 0.055 0.000 1.020 68 T CB 1.768 70.602 68.868 -0.057 0.000 1.165 68 T HN 0.867 nan 8.240 nan 0.000 0.482 69 E N 2.038 122.089 120.200 -0.248 0.000 2.373 69 E HA 0.526 4.876 4.350 -0.001 0.000 0.267 69 E C -0.860 175.647 176.600 -0.155 0.000 1.032 69 E CA -0.280 55.752 56.400 -0.613 0.000 0.889 69 E CB 0.418 29.745 29.700 -0.622 0.000 0.984 69 E HN 0.431 nan 8.360 nan 0.000 0.425 70 F N -0.358 119.332 119.950 -0.433 0.000 2.713 70 F HA 0.450 4.977 4.527 -0.001 0.000 0.311 70 F C -1.452 174.196 175.800 -0.254 0.000 1.141 70 F CA -1.213 56.597 58.000 -0.316 0.000 0.939 70 F CB 1.233 39.950 39.000 -0.472 0.000 1.325 70 F HN 0.099 nan 8.300 nan 0.000 0.453 71 T N 3.968 118.283 114.554 -0.399 0.000 2.912 71 T HA 0.456 4.805 4.350 -0.001 0.000 0.326 71 T C -2.857 171.611 174.700 -0.387 0.000 1.080 71 T CA -1.126 60.703 62.100 -0.452 0.000 1.000 71 T CB 1.150 69.909 68.868 -0.182 0.000 1.008 71 T HN 0.452 nan 8.240 nan 0.000 0.473 72 P HA 0.217 nan 4.420 nan 0.000 0.268 72 P C -0.117 177.223 177.300 0.067 0.000 1.205 72 P CA -0.069 62.966 63.100 -0.108 0.000 0.771 72 P CB 0.618 32.309 31.700 -0.015 0.000 0.858 73 T N -2.209 112.470 114.554 0.208 0.000 2.864 73 T HA 0.266 4.615 4.350 -0.001 0.000 0.289 73 T C 0.931 175.732 174.700 0.168 0.000 1.082 73 T CA -0.674 61.511 62.100 0.141 0.000 1.009 73 T CB 1.811 70.749 68.868 0.116 0.000 1.234 73 T HN 0.370 nan 8.240 nan 0.000 0.526 74 E N 0.216 120.480 120.200 0.107 0.000 2.150 74 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 74 E C 1.848 178.503 176.600 0.091 0.000 0.985 74 E CA 1.175 57.629 56.400 0.089 0.000 0.814 74 E CB 0.031 29.763 29.700 0.053 0.000 0.752 74 E HN 0.719 nan 8.360 nan 0.000 0.466 75 K N -0.219 120.233 120.400 0.086 0.000 2.323 75 K HA 0.048 4.368 4.320 -0.001 0.000 0.197 75 K C 0.040 176.680 176.600 0.067 0.000 1.043 75 K CA 0.229 56.555 56.287 0.064 0.000 0.997 75 K CB 0.267 32.791 32.500 0.041 0.000 0.807 75 K HN -0.131 nan 8.250 nan 0.000 0.497 76 D N 2.959 123.420 120.400 0.102 0.000 2.348 76 D HA 0.089 4.728 4.640 -0.001 0.000 0.253 76 D C -0.673 175.647 176.300 0.034 0.000 1.161 76 D CA 0.266 54.277 54.000 0.019 0.000 0.876 76 D CB 1.214 42.024 40.800 0.017 0.000 1.160 76 D HN 0.218 nan 8.370 nan 0.000 0.459 77 E N 1.643 121.785 120.200 -0.097 0.000 2.216 77 E HA 0.306 4.656 4.350 -0.001 0.000 0.279 77 E C -0.753 175.733 176.600 -0.190 0.000 0.997 77 E CA -0.573 55.828 56.400 0.001 0.000 0.817 77 E CB 1.230 30.943 29.700 0.022 0.000 1.096 77 E HN 0.341 nan 8.360 nan 0.000 0.393 78 Y N 0.575 121.030 120.300 0.258 0.000 2.509 78 Y HA 0.683 5.233 4.550 -0.001 0.000 0.341 78 Y C 0.103 176.095 175.900 0.153 0.000 1.038 78 Y CA -0.702 57.488 58.100 0.150 0.000 1.089 78 Y CB 2.213 40.693 38.460 0.033 0.000 1.241 78 Y HN 0.585 nan 8.280 nan 0.000 0.468 79 A N 0.542 123.484 122.820 0.203 0.000 2.612 79 A HA 0.615 4.935 4.320 -0.001 0.000 0.293 79 A C -1.928 175.692 177.584 0.061 0.000 1.075 79 A CA -0.734 51.381 52.037 0.131 0.000 0.680 79 A CB 1.016 20.064 19.000 0.081 0.000 1.279 79 A HN 0.820 nan 8.150 nan 0.000 0.411 80 c N 1.240 119.865 118.600 0.042 0.000 2.322 80 c HA 0.786 5.356 4.570 -0.001 0.000 0.324 80 c C 0.216 174.289 174.090 -0.029 0.000 1.284 80 c CA -0.474 55.848 56.329 -0.012 0.000 1.606 80 c CB 0.120 42.625 42.510 -0.008 0.000 2.251 80 c HN 0.873 nan 8.230 nan 0.000 0.502 81 R N 4.774 125.236 120.500 -0.063 0.000 2.294 81 R HA 0.726 5.065 4.340 -0.001 0.000 0.319 81 R C -1.482 174.747 176.300 -0.119 0.000 0.984 81 R CA -0.257 55.801 56.100 -0.070 0.000 0.861 81 R CB 1.003 31.268 30.300 -0.059 0.000 1.104 81 R HN 0.664 nan 8.270 nan 0.000 0.451 82 V N 4.452 124.302 119.914 -0.107 0.000 2.588 82 V HA 0.402 4.522 4.120 -0.001 0.000 0.304 82 V C -0.634 175.400 176.094 -0.101 0.000 1.042 82 V CA -0.970 61.242 62.300 -0.147 0.000 0.877 82 V CB 1.808 33.536 31.823 -0.158 0.000 0.996 82 V HN 0.771 nan 8.190 nan 0.000 0.425 83 N N 2.101 120.738 118.700 -0.104 0.000 2.262 83 N HA 0.585 5.325 4.740 -0.001 0.000 0.295 83 N C -1.381 174.127 175.510 -0.003 0.000 1.161 83 N CA -0.451 52.571 53.050 -0.048 0.000 0.767 83 N CB 2.054 40.509 38.487 -0.054 0.000 1.499 83 N HN 0.922 nan 8.380 nan 0.000 0.476 84 H N 1.336 120.350 119.070 -0.095 0.000 3.060 84 H HA 0.127 4.682 4.556 -0.001 0.000 0.330 84 H C -0.228 175.082 175.328 -0.030 0.000 1.305 84 H CA -0.438 55.562 56.048 -0.080 0.000 1.209 84 H CB 1.379 31.081 29.762 -0.100 0.000 1.913 84 H HN 0.274 nan 8.280 nan 0.000 0.534 85 V N 3.093 122.740 119.914 -0.444 0.000 2.568 85 V HA -0.215 3.905 4.120 -0.001 0.000 0.253 85 V C 1.995 178.076 176.094 -0.023 0.000 1.072 85 V CA 3.069 65.244 62.300 -0.210 0.000 1.084 85 V CB -0.596 31.084 31.823 -0.239 0.000 0.676 85 V HN 0.868 nan 8.190 nan 0.000 0.469 86 T N -2.208 112.439 114.554 0.156 0.000 3.113 86 T HA 0.206 4.556 4.350 -0.001 0.000 0.256 86 T C 0.489 175.264 174.700 0.126 0.000 1.131 86 T CA 0.119 62.334 62.100 0.192 0.000 1.074 86 T CB -0.328 68.716 68.868 0.292 0.000 0.944 86 T HN 0.362 nan 8.240 nan 0.000 0.516 87 L N 2.295 123.582 121.223 0.105 0.000 2.296 87 L HA 0.427 4.767 4.340 -0.001 0.000 0.286 87 L C 1.474 178.362 176.870 0.029 0.000 1.023 87 L CA -0.732 54.143 54.840 0.058 0.000 0.812 87 L CB 1.800 43.888 42.059 0.049 0.000 1.223 87 L HN 0.145 nan 8.230 nan 0.000 0.421 88 S N 1.381 117.093 115.700 0.021 0.000 2.481 88 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 88 S C 0.461 175.063 174.600 0.003 0.000 0.996 88 S CA 0.084 58.290 58.200 0.010 0.000 0.942 88 S CB -0.072 63.134 63.200 0.011 0.000 0.768 88 S HN 0.723 nan 8.310 nan 0.000 0.520 89 Q N -0.140 119.662 119.800 0.003 0.000 2.456 89 Q HA 0.567 4.907 4.340 -0.001 0.000 0.284 89 Q C -3.487 172.509 176.000 -0.006 0.000 1.061 89 Q CA -2.660 53.141 55.803 -0.003 0.000 0.799 89 Q CB 0.470 29.206 28.738 -0.003 0.000 1.445 89 Q HN -0.025 nan 8.270 nan 0.000 0.411 90 P HA 0.049 nan 4.420 nan 0.000 0.266 90 P C -1.032 176.257 177.300 -0.018 0.000 1.195 90 P CA 0.091 63.177 63.100 -0.023 0.000 0.768 90 P CB 0.484 32.165 31.700 -0.031 0.000 0.838 91 K N 3.280 123.667 120.400 -0.023 0.000 2.206 91 K HA 0.501 4.821 4.320 -0.001 0.000 0.264 91 K C -0.951 175.639 176.600 -0.016 0.000 0.967 91 K CA -0.573 55.706 56.287 -0.014 0.000 0.844 91 K CB 0.503 32.995 32.500 -0.012 0.000 1.099 91 K HN 0.367 nan 8.250 nan 0.000 0.441 92 I N 4.526 125.095 120.570 -0.002 0.000 2.389 92 I HA 0.233 4.402 4.170 -0.001 0.000 0.288 92 I C -0.917 175.215 176.117 0.025 0.000 0.999 92 I CA -1.029 60.275 61.300 0.006 0.000 1.129 92 I CB 1.994 39.998 38.000 0.006 0.000 1.288 92 I HN 0.269 nan 8.210 nan 0.000 0.444 93 V N 6.887 126.824 119.914 0.039 0.000 2.384 93 V HA 0.326 4.446 4.120 -0.001 0.000 0.287 93 V C 0.136 176.291 176.094 0.102 0.000 1.020 93 V CA -1.002 61.339 62.300 0.068 0.000 0.850 93 V CB 1.357 33.228 31.823 0.079 0.000 0.987 93 V HN 0.601 nan 8.190 nan 0.000 0.436 94 K N 3.201 123.666 120.400 0.108 0.000 2.270 94 K HA 0.138 4.457 4.320 -0.001 0.000 0.276 94 K C -0.413 176.326 176.600 0.231 0.000 1.023 94 K CA -0.481 55.896 56.287 0.150 0.000 0.955 94 K CB 1.091 33.654 32.500 0.104 0.000 0.975 94 K HN 0.681 nan 8.250 nan 0.000 0.471 95 W N 4.278 125.638 121.300 0.099 0.000 2.381 95 W HA -0.012 4.648 4.660 -0.001 0.000 0.321 95 W C -0.387 176.206 176.519 0.123 0.000 1.407 95 W CA 0.145 57.561 57.345 0.119 0.000 1.274 95 W CB 0.198 29.746 29.460 0.146 0.000 1.310 95 W HN 0.441 nan 8.180 nan 0.000 0.551 96 D N 6.110 126.341 120.400 -0.281 0.000 2.492 96 D HA 0.188 4.828 4.640 -0.001 0.000 0.248 96 D C 1.111 177.025 176.300 -0.642 0.000 1.101 96 D CA -0.521 53.224 54.000 -0.424 0.000 0.840 96 D CB 1.325 42.040 40.800 -0.141 0.000 1.209 96 D HN 0.633 nan 8.370 nan 0.000 0.524 97 R N 2.673 122.649 120.500 -0.874 0.000 2.057 97 R HA 0.073 4.412 4.340 -0.001 0.000 0.224 97 R C -0.261 175.929 176.300 -0.182 0.000 1.136 97 R CA 0.430 56.157 56.100 -0.622 0.000 0.968 97 R CB -0.122 29.742 30.300 -0.728 0.000 0.863 97 R HN 0.223 nan 8.270 nan 0.000 0.433 98 D N 2.202 122.497 120.400 -0.176 0.000 2.934 98 D HA 0.152 4.791 4.640 -0.001 0.000 0.237 98 D C 0.228 176.494 176.300 -0.057 0.000 1.158 98 D CA 0.287 54.240 54.000 -0.078 0.000 0.971 98 D CB 0.225 40.982 40.800 -0.072 0.000 1.123 98 D HN 0.298 nan 8.370 nan 0.000 0.467 99 M N 0.000 119.579 119.600 -0.035 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411