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 1n5a_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.170 176.117 0.089 0.000 1.063 1 I CA 0.000 61.327 61.300 0.044 0.000 1.566 1 I CB 0.000 38.013 38.000 0.022 0.000 1.214 2 Q N 1.255 121.136 119.800 0.134 0.000 2.348 2 Q HA 0.614 4.954 4.340 -0.000 0.000 0.271 2 Q C -1.116 174.999 176.000 0.192 0.000 1.067 2 Q CA -1.081 54.863 55.803 0.236 0.000 0.839 2 Q CB 2.373 31.274 28.738 0.272 0.000 1.354 2 Q HN 0.178 nan 8.270 nan 0.000 0.447 3 K N 1.465 122.006 120.400 0.236 0.000 2.274 3 K HA 0.291 4.611 4.320 -0.000 0.000 0.262 3 K C -0.482 176.191 176.600 0.123 0.000 0.961 3 K CA -0.519 55.860 56.287 0.153 0.000 0.833 3 K CB 1.926 34.515 32.500 0.148 0.000 1.102 3 K HN 0.701 nan 8.250 nan 0.000 0.436 4 T N 2.539 117.136 114.554 0.072 0.000 2.869 4 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 4 T C -2.134 172.557 174.700 -0.014 0.000 0.987 4 T CA -1.630 60.476 62.100 0.010 0.000 1.109 4 T CB 0.515 69.406 68.868 0.039 0.000 0.932 4 T HN 0.301 nan 8.240 nan 0.000 0.518 5 P HA 0.164 nan 4.420 nan 0.000 0.271 5 P C -0.858 176.439 177.300 -0.005 0.000 1.216 5 P CA -0.332 62.746 63.100 -0.037 0.000 0.776 5 P CB 0.609 32.168 31.700 -0.235 0.000 0.881 6 Q N 2.478 122.296 119.800 0.030 0.000 2.290 6 Q HA 0.466 4.806 4.340 -0.000 0.000 0.259 6 Q C -0.095 175.912 176.000 0.013 0.000 0.941 6 Q CA -0.584 55.229 55.803 0.018 0.000 0.912 6 Q CB 1.352 30.098 28.738 0.014 0.000 1.244 6 Q HN 0.422 nan 8.270 nan 0.000 0.441 7 I N 1.363 121.950 120.570 0.029 0.000 2.493 7 I HA 0.305 4.475 4.170 -0.000 0.000 0.298 7 I C 0.108 176.293 176.117 0.113 0.000 0.998 7 I CA -0.382 60.950 61.300 0.054 0.000 1.137 7 I CB 1.635 39.652 38.000 0.028 0.000 1.310 7 I HN 0.272 nan 8.210 nan 0.000 0.445 8 Q N 3.903 123.824 119.800 0.202 0.000 2.323 8 Q HA 0.682 5.022 4.340 -0.000 0.000 0.271 8 Q C -1.673 174.554 176.000 0.377 0.000 1.048 8 Q CA -0.778 55.205 55.803 0.300 0.000 0.792 8 Q CB 3.185 32.138 28.738 0.358 0.000 1.280 8 Q HN 0.438 nan 8.270 nan 0.000 0.441 9 V N 4.219 124.350 119.914 0.363 0.000 2.407 9 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 9 V C -1.239 175.098 176.094 0.405 0.000 1.018 9 V CA -0.676 61.770 62.300 0.243 0.000 0.842 9 V CB 0.490 32.415 31.823 0.171 0.000 0.996 9 V HN 0.704 nan 8.190 nan 0.000 0.426 10 Y N 1.771 122.102 120.300 0.051 0.000 2.638 10 Y HA 0.804 5.354 4.550 0.000 0.000 0.335 10 Y C -0.111 175.710 175.900 -0.131 0.000 1.155 10 Y CA -1.409 56.761 58.100 0.117 0.000 1.046 10 Y CB 1.048 39.593 38.460 0.141 0.000 1.303 10 Y HN 0.527 nan 8.280 nan 0.000 0.460 11 S N 1.152 116.873 115.700 0.034 0.000 2.610 11 S HA 0.382 4.852 4.470 -0.000 0.000 0.273 11 S C 0.846 175.468 174.600 0.037 0.000 1.274 11 S CA -0.502 57.646 58.200 -0.087 0.000 1.023 11 S CB 1.936 65.210 63.200 0.124 0.000 0.962 11 S HN 1.029 nan 8.310 nan 0.000 0.523 12 R N 0.658 121.081 120.500 -0.129 0.000 2.093 12 R HA 0.003 4.342 4.340 -0.000 0.000 0.224 12 R C -0.037 176.081 176.300 -0.304 0.000 1.101 12 R CA 0.873 56.824 56.100 -0.248 0.000 0.979 12 R CB -0.099 29.923 30.300 -0.464 0.000 0.877 12 R HN 0.787 nan 8.270 nan 0.000 0.441 13 H N 0.261 119.380 119.070 0.082 0.000 2.670 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.361 13 H C -2.390 173.011 175.328 0.122 0.000 1.169 13 H CA -2.871 53.223 56.048 0.077 0.000 1.198 13 H CB 1.394 31.180 29.762 0.041 0.000 1.700 13 H HN 0.093 nan 8.280 nan 0.000 0.542 14 P HA 0.017 nan 4.420 nan 0.000 0.264 14 P C -2.470 174.960 177.300 0.217 0.000 1.193 14 P CA -0.874 62.347 63.100 0.203 0.000 0.763 14 P CB -0.083 31.702 31.700 0.142 0.000 0.810 15 P HA 0.164 nan 4.420 nan 0.000 0.271 15 P C -0.435 176.978 177.300 0.188 0.000 1.216 15 P CA 0.400 63.687 63.100 0.312 0.000 0.776 15 P CB 1.096 33.151 31.700 0.592 0.000 0.881 16 E N 2.068 122.346 120.200 0.129 0.000 2.311 16 E HA 0.154 4.504 4.350 -0.000 0.000 0.281 16 E C -0.904 175.725 176.600 0.047 0.000 0.905 16 E CA -0.680 55.765 56.400 0.075 0.000 0.778 16 E CB 1.072 30.799 29.700 0.044 0.000 1.240 16 E HN 0.298 nan 8.360 nan 0.000 0.410 17 N N 2.021 120.754 118.700 0.056 0.000 2.447 17 N HA 0.145 4.885 4.740 -0.000 0.000 0.263 17 N C 0.828 176.345 175.510 0.010 0.000 1.226 17 N CA 1.725 54.803 53.050 0.046 0.000 0.906 17 N CB 1.255 39.777 38.487 0.059 0.000 1.060 17 N HN 0.899 nan 8.380 nan 0.000 0.468 18 G N 1.629 110.421 108.800 -0.014 0.000 2.234 18 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 18 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 18 G C 0.259 175.129 174.900 -0.052 0.000 0.997 18 G CA -0.006 45.080 45.100 -0.024 0.000 0.623 18 G HN 0.582 nan 8.290 nan 0.000 0.514 19 K N 1.754 122.114 120.400 -0.066 0.000 2.227 19 K HA 0.524 4.844 4.320 -0.000 0.000 0.280 19 K C -2.380 174.140 176.600 -0.135 0.000 1.041 19 K CA -2.095 54.148 56.287 -0.075 0.000 0.905 19 K CB 1.260 33.733 32.500 -0.046 0.000 1.068 19 K HN 0.012 nan 8.250 nan 0.000 0.470 20 P HA 0.004 nan 4.420 nan 0.000 0.266 20 P C -0.879 176.348 177.300 -0.122 0.000 1.193 20 P CA 0.079 63.095 63.100 -0.139 0.000 0.770 20 P CB 0.537 32.197 31.700 -0.067 0.000 0.836 21 N N 1.393 119.996 118.700 -0.161 0.000 3.308 21 N HA 0.417 5.157 4.740 -0.000 0.000 0.276 21 N C -1.874 173.694 175.510 0.098 0.000 1.533 21 N CA -0.444 52.592 53.050 -0.024 0.000 0.878 21 N CB 1.067 39.474 38.487 -0.134 0.000 1.566 21 N HN 0.117 nan 8.380 nan 0.000 0.546 22 I N 1.568 122.229 120.570 0.153 0.000 2.545 22 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 22 I C -0.839 175.221 176.117 -0.094 0.000 1.040 22 I CA -0.898 60.454 61.300 0.086 0.000 1.068 22 I CB 2.314 40.283 38.000 -0.052 0.000 1.251 22 I HN 0.379 nan 8.210 nan 0.000 0.424 23 L N 6.918 127.926 121.223 -0.358 0.000 2.313 23 L HA 0.536 4.876 4.340 -0.000 0.000 0.283 23 L C -0.835 175.712 176.870 -0.538 0.000 1.013 23 L CA -0.117 54.254 54.840 -0.781 0.000 0.816 23 L CB 1.102 42.285 42.059 -1.459 0.000 1.236 23 L HN 0.464 nan 8.230 nan 0.000 0.419 24 N N 3.274 121.579 118.700 -0.659 0.000 2.405 24 N HA 0.384 5.124 4.740 -0.000 0.000 0.299 24 N C -1.351 173.874 175.510 -0.475 0.000 1.075 24 N CA -0.361 52.343 53.050 -0.578 0.000 0.884 24 N CB 1.922 39.866 38.487 -0.905 0.000 1.194 24 N HN 0.610 nan 8.380 nan 0.000 0.491 25 c N 3.720 122.200 118.600 -0.200 0.000 2.335 25 c HA 0.345 4.915 4.570 -0.000 0.000 0.318 25 c C -0.823 173.347 174.090 0.133 0.000 1.150 25 c CA -0.765 55.538 56.329 -0.043 0.000 1.466 25 c CB -1.653 40.827 42.510 -0.051 0.000 2.024 25 c HN 0.603 nan 8.230 nan 0.000 0.429 26 Y N 5.743 126.104 120.300 0.102 0.000 2.452 26 Y HA 0.553 5.103 4.550 -0.000 0.000 0.348 26 Y C -0.319 175.688 175.900 0.179 0.000 0.985 26 Y CA -0.340 57.873 58.100 0.189 0.000 1.214 26 Y CB 0.903 39.545 38.460 0.304 0.000 1.136 26 Y HN 0.508 nan 8.280 nan 0.000 0.523 27 V N 7.105 127.071 119.914 0.087 0.000 2.334 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.281 27 V C 0.123 176.275 176.094 0.098 0.000 1.016 27 V CA -0.393 61.925 62.300 0.031 0.000 0.832 27 V CB 1.048 32.887 31.823 0.026 0.000 0.999 27 V HN 0.865 nan 8.190 nan 0.000 0.439 28 T N 1.195 115.738 114.554 -0.019 0.000 2.883 28 T HA 0.601 4.951 4.350 -0.000 0.000 0.284 28 T C 0.035 174.826 174.700 0.151 0.000 1.041 28 T CA -0.595 61.511 62.100 0.011 0.000 1.007 28 T CB 1.581 70.270 68.868 -0.298 0.000 1.220 28 T HN 0.356 nan 8.240 nan 0.000 0.552 29 Q N -0.353 119.477 119.800 0.049 0.000 2.475 29 Q HA -0.125 4.215 4.340 -0.000 0.000 0.280 29 Q C -0.624 175.452 176.000 0.128 0.000 1.234 29 Q CA 1.007 56.842 55.803 0.055 0.000 0.873 29 Q CB -2.334 26.431 28.738 0.045 0.000 1.256 29 Q HN 0.672 nan 8.270 nan 0.000 0.475 30 F N -2.612 117.399 119.950 0.102 0.000 2.594 30 F HA 0.874 5.401 4.527 0.000 0.000 0.335 30 F C -0.090 175.894 175.800 0.306 0.000 1.058 30 F CA -1.282 56.740 58.000 0.037 0.000 0.981 30 F CB 1.492 40.335 39.000 -0.262 0.000 1.289 30 F HN 0.059 nan 8.300 nan 0.000 0.490 31 H N -0.410 118.905 119.070 0.409 0.000 3.140 31 H HA 0.428 4.984 4.556 -0.000 0.000 0.336 31 H C -3.178 172.460 175.328 0.518 0.000 1.142 31 H CA -1.460 54.848 56.048 0.433 0.000 1.308 31 H CB 2.540 32.473 29.762 0.286 0.000 1.970 31 H HN 0.428 nan 8.280 nan 0.000 0.521 32 P HA 0.168 nan 4.420 nan 0.000 0.279 32 P C -2.187 175.060 177.300 -0.089 0.000 1.282 32 P CA -1.494 61.374 63.100 -0.386 0.000 0.788 32 P CB 0.521 32.069 31.700 -0.253 0.000 1.139 33 P HA -0.156 nan 4.420 nan 0.000 0.222 33 P C 0.494 177.812 177.300 0.030 0.000 1.147 33 P CA 1.321 64.097 63.100 -0.540 0.000 0.790 33 P CB -0.442 30.502 31.700 -1.260 0.000 0.780 34 H N 0.961 119.965 119.070 -0.111 0.000 3.046 34 H HA 0.256 4.812 4.556 -0.000 0.000 0.303 34 H C -0.441 174.845 175.328 -0.070 0.000 1.002 34 H CA 0.476 56.465 56.048 -0.099 0.000 1.460 34 H CB -0.092 29.578 29.762 -0.153 0.000 1.493 34 H HN 0.041 nan 8.280 nan 0.000 0.559 35 I N 4.608 124.878 120.570 -0.499 0.000 2.787 35 I HA 0.162 4.332 4.170 -0.000 0.000 0.294 35 I C -1.267 174.610 176.117 -0.400 0.000 1.365 35 I CA -0.603 60.469 61.300 -0.381 0.000 1.029 35 I CB 2.303 40.051 38.000 -0.419 0.000 1.313 35 I HN 0.613 nan 8.210 nan 0.000 0.431 36 E N 7.181 127.207 120.200 -0.289 0.000 2.145 36 E HA 0.548 4.898 4.350 -0.000 0.000 0.270 36 E C -1.264 175.243 176.600 -0.156 0.000 0.906 36 E CA -0.551 55.725 56.400 -0.206 0.000 0.761 36 E CB 2.343 31.955 29.700 -0.147 0.000 1.116 36 E HN 0.374 nan 8.360 nan 0.000 0.408 37 I N 2.403 122.893 120.570 -0.133 0.000 2.474 37 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 37 I C -0.296 175.769 176.117 -0.086 0.000 1.005 37 I CA -0.592 60.643 61.300 -0.109 0.000 1.113 37 I CB 1.830 39.771 38.000 -0.099 0.000 1.289 37 I HN 0.346 nan 8.210 nan 0.000 0.436 38 Q N 5.689 125.441 119.800 -0.080 0.000 2.331 38 Q HA 0.600 4.940 4.340 -0.000 0.000 0.272 38 Q C -1.484 174.474 176.000 -0.071 0.000 1.062 38 Q CA -0.737 55.025 55.803 -0.069 0.000 0.806 38 Q CB 2.884 31.586 28.738 -0.060 0.000 1.312 38 Q HN 0.563 nan 8.270 nan 0.000 0.431 39 M N 3.602 123.163 119.600 -0.064 0.000 2.436 39 M HA 0.546 5.026 4.480 -0.000 0.000 0.331 39 M C -1.079 175.207 176.300 -0.024 0.000 1.135 39 M CA -0.630 54.635 55.300 -0.059 0.000 0.987 39 M CB 1.339 33.891 32.600 -0.080 0.000 1.687 39 M HN 0.438 nan 8.290 nan 0.000 0.445 40 L N 2.101 123.322 121.223 -0.003 0.000 2.370 40 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 40 L C -0.511 176.384 176.870 0.041 0.000 1.002 40 L CA -0.796 54.050 54.840 0.010 0.000 0.818 40 L CB 2.446 44.493 42.059 -0.020 0.000 1.325 40 L HN 0.617 nan 8.230 nan 0.000 0.418 41 K N 2.704 123.096 120.400 -0.014 0.000 2.450 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 41 K C -0.503 176.014 176.600 -0.140 0.000 0.953 41 K CA -0.477 55.700 56.287 -0.182 0.000 0.844 41 K CB 0.751 33.201 32.500 -0.082 0.000 1.103 41 K HN 0.665 nan 8.250 nan 0.000 0.429 42 N N 3.151 121.750 118.700 -0.167 0.000 2.716 42 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 42 N C 0.574 176.076 175.510 -0.013 0.000 1.033 42 N CA 1.499 54.508 53.050 -0.068 0.000 0.727 42 N CB -1.101 37.343 38.487 -0.073 0.000 0.950 42 N HN 1.122 nan 8.380 nan 0.000 0.541 43 G N -1.127 107.681 108.800 0.013 0.000 2.253 43 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 43 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 43 G C 0.068 174.973 174.900 0.008 0.000 0.998 43 G CA 0.919 46.035 45.100 0.027 0.000 0.621 43 G HN 0.657 nan 8.290 nan 0.000 0.524 44 K N 0.906 121.304 120.400 -0.003 0.000 2.110 44 K HA 0.554 4.874 4.320 -0.000 0.000 0.263 44 K C 0.391 176.991 176.600 -0.001 0.000 0.975 44 K CA -0.815 55.471 56.287 -0.002 0.000 0.895 44 K CB 0.694 33.194 32.500 -0.001 0.000 1.060 44 K HN 0.068 nan 8.250 nan 0.000 0.448 45 K N 4.033 124.431 120.400 -0.003 0.000 2.447 45 K HA 0.056 4.376 4.320 -0.000 0.000 0.281 45 K C -0.387 176.214 176.600 0.002 0.000 1.031 45 K CA -0.008 56.275 56.287 -0.006 0.000 1.019 45 K CB 0.227 32.720 32.500 -0.012 0.000 0.918 45 K HN 0.509 nan 8.250 nan 0.000 0.476 46 I N 8.307 128.881 120.570 0.006 0.000 2.471 46 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 46 I C -0.909 175.205 176.117 -0.004 0.000 1.079 46 I CA -1.550 59.760 61.300 0.017 0.000 1.398 46 I CB 0.949 38.968 38.000 0.031 0.000 1.403 46 I HN 0.657 nan 8.210 nan 0.000 0.530 47 P HA -0.182 nan 4.420 nan 0.000 0.211 47 P C 0.392 177.678 177.300 -0.023 0.000 1.179 47 P CA 1.276 64.371 63.100 -0.010 0.000 0.910 47 P CB 0.181 31.880 31.700 -0.001 0.000 0.785 48 K N 1.077 121.463 120.400 -0.024 0.000 2.257 48 K HA 0.366 4.686 4.320 -0.000 0.000 0.270 48 K C -1.335 175.221 176.600 -0.074 0.000 1.098 48 K CA -0.397 55.866 56.287 -0.041 0.000 0.943 48 K CB -0.195 32.288 32.500 -0.029 0.000 1.316 48 K HN -0.189 nan 8.250 nan 0.000 0.447 49 V N 4.842 124.699 119.914 -0.094 0.000 2.444 49 V HA 0.275 4.394 4.120 -0.000 0.000 0.294 49 V C -0.277 175.703 176.094 -0.190 0.000 1.022 49 V CA -0.967 61.245 62.300 -0.147 0.000 0.850 49 V CB 1.518 33.270 31.823 -0.118 0.000 0.992 49 V HN 0.696 nan 8.190 nan 0.000 0.426 50 E N 3.830 123.827 120.200 -0.339 0.000 2.383 50 E HA 0.430 4.780 4.350 -0.000 0.000 0.264 50 E C -0.642 175.808 176.600 -0.250 0.000 1.050 50 E CA -0.364 55.816 56.400 -0.367 0.000 0.896 50 E CB 1.537 30.762 29.700 -0.792 0.000 0.982 50 E HN 0.474 nan 8.360 nan 0.000 0.424 51 M N 1.363 120.897 119.600 -0.111 0.000 2.224 51 M HA 0.116 4.596 4.480 -0.000 0.000 0.281 51 M C -0.765 175.550 176.300 0.025 0.000 1.025 51 M CA -0.276 55.008 55.300 -0.027 0.000 0.954 51 M CB 1.773 34.353 32.600 -0.032 0.000 1.639 51 M HN 0.472 nan 8.290 nan 0.000 0.461 52 S N 1.916 117.663 115.700 0.078 0.000 2.600 52 S HA 0.440 4.910 4.470 -0.000 0.000 0.265 52 S C -0.245 174.386 174.600 0.051 0.000 1.325 52 S CA -0.780 57.471 58.200 0.084 0.000 1.002 52 S CB 0.457 63.733 63.200 0.127 0.000 0.921 52 S HN 0.664 nan 8.310 nan 0.000 0.554 53 D N 1.002 121.422 120.400 0.033 0.000 2.358 53 D HA 0.215 4.855 4.640 -0.000 0.000 0.244 53 D C 0.515 176.811 176.300 -0.007 0.000 1.163 53 D CA -0.202 53.807 54.000 0.015 0.000 0.945 53 D CB 0.446 41.253 40.800 0.012 0.000 1.152 53 D HN 0.783 nan 8.370 nan 0.000 0.451 54 M N -0.283 119.323 119.600 0.009 0.000 2.248 54 M HA 0.263 4.743 4.480 -0.000 0.000 0.345 54 M C -0.660 175.622 176.300 -0.030 0.000 1.243 54 M CA 0.781 56.094 55.300 0.023 0.000 1.090 54 M CB 0.492 33.133 32.600 0.068 0.000 1.683 54 M HN -0.021 nan 8.290 nan 0.000 0.450 55 S N 3.276 118.884 115.700 -0.154 0.000 2.550 55 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 55 S C -1.278 173.119 174.600 -0.339 0.000 1.145 55 S CA -0.859 57.120 58.200 -0.369 0.000 0.852 55 S CB 1.492 64.244 63.200 -0.746 0.000 1.119 55 S HN 0.752 nan 8.310 nan 0.000 0.465 56 F N -0.647 119.164 119.950 -0.231 0.000 2.588 56 F HA 0.889 5.416 4.527 -0.000 0.000 0.314 56 F C -0.105 175.706 175.800 0.018 0.000 1.069 56 F CA -0.851 57.002 58.000 -0.245 0.000 0.931 56 F CB 0.691 39.251 39.000 -0.733 0.000 1.260 56 F HN 0.406 nan 8.300 nan 0.000 0.465 57 S N 0.605 116.493 115.700 0.314 0.000 2.681 57 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 57 S C 1.018 175.629 174.600 0.017 0.000 1.209 57 S CA -0.459 57.811 58.200 0.116 0.000 0.988 57 S CB 1.095 64.307 63.200 0.021 0.000 1.006 57 S HN 0.849 nan 8.310 nan 0.000 0.558 58 K N 0.677 120.995 120.400 -0.136 0.000 2.515 58 K HA -0.091 4.228 4.320 -0.000 0.000 0.196 58 K C 0.353 176.676 176.600 -0.462 0.000 1.038 58 K CA 1.472 57.579 56.287 -0.301 0.000 0.967 58 K CB -0.210 32.157 32.500 -0.220 0.000 0.780 58 K HN 0.571 nan 8.250 nan 0.000 0.483 59 D N -0.480 119.747 120.400 -0.289 0.000 2.368 59 D HA -0.087 4.553 4.640 -0.000 0.000 0.218 59 D C -0.523 175.708 176.300 -0.116 0.000 1.112 59 D CA -0.408 53.444 54.000 -0.247 0.000 0.834 59 D CB -0.564 40.183 40.800 -0.088 0.000 0.953 59 D HN 0.490 nan 8.370 nan 0.000 0.505 60 W N 0.757 122.016 121.300 -0.068 0.000 2.829 60 W HA -0.240 4.420 4.660 -0.000 0.000 0.293 60 W C -0.168 176.155 176.519 -0.327 0.000 1.133 60 W CA 0.296 57.463 57.345 -0.297 0.000 0.572 60 W CB -2.605 26.691 29.460 -0.273 0.000 2.175 60 W HN 0.168 nan 8.180 nan 0.000 1.311 61 S N -0.291 115.395 115.700 -0.024 0.000 2.475 61 S HA 0.784 5.254 4.470 -0.000 0.000 0.298 61 S C -0.357 174.158 174.600 -0.141 0.000 1.119 61 S CA -1.004 57.170 58.200 -0.044 0.000 1.085 61 S CB 1.310 64.524 63.200 0.023 0.000 1.028 61 S HN 0.057 nan 8.310 nan 0.000 0.489 62 F N 1.727 121.546 119.950 -0.218 0.000 2.378 62 F HA 0.584 5.111 4.527 0.000 0.000 0.319 62 F C 0.239 175.714 175.800 -0.542 0.000 1.155 62 F CA -0.406 57.348 58.000 -0.411 0.000 1.157 62 F CB 0.631 39.230 39.000 -0.668 0.000 1.252 62 F HN 0.779 nan 8.300 nan 0.000 0.550 63 Y N -0.533 119.695 120.300 -0.120 0.000 2.558 63 Y HA 0.758 5.308 4.550 -0.000 0.000 0.333 63 Y C -1.867 174.190 175.900 0.261 0.000 1.125 63 Y CA -1.697 56.449 58.100 0.077 0.000 1.039 63 Y CB 0.942 39.407 38.460 0.008 0.000 1.331 63 Y HN 0.383 nan 8.280 nan 0.000 0.456 64 I N 3.543 124.390 120.570 0.462 0.000 2.865 64 I HA 0.406 4.576 4.170 -0.000 0.000 0.302 64 I C -1.614 174.745 176.117 0.403 0.000 1.140 64 I CA -0.926 60.573 61.300 0.333 0.000 1.021 64 I CB 2.462 40.622 38.000 0.267 0.000 1.233 64 I HN 0.740 nan 8.210 nan 0.000 0.427 65 L N 5.130 126.562 121.223 0.348 0.000 2.325 65 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 65 L C -0.425 176.565 176.870 0.201 0.000 1.004 65 L CA -0.086 54.957 54.840 0.339 0.000 0.823 65 L CB 1.246 43.479 42.059 0.290 0.000 1.236 65 L HN 0.657 nan 8.230 nan 0.000 0.415 66 A N 4.865 127.764 122.820 0.132 0.000 2.325 66 A HA 0.836 5.156 4.320 -0.000 0.000 0.333 66 A C -0.969 176.636 177.584 0.036 0.000 1.155 66 A CA -0.352 51.707 52.037 0.037 0.000 0.814 66 A CB 0.589 19.575 19.000 -0.024 0.000 1.206 66 A HN 0.988 nan 8.150 nan 0.000 0.482 67 H N -0.577 118.434 119.070 -0.099 0.000 3.037 67 H HA 0.808 5.364 4.556 0.000 0.000 0.355 67 H C -1.616 173.636 175.328 -0.128 0.000 1.263 67 H CA -0.037 55.918 56.048 -0.154 0.000 1.129 67 H CB 1.525 31.196 29.762 -0.152 0.000 1.861 67 H HN 0.783 nan 8.280 nan 0.000 0.546 68 T N 0.379 114.895 114.554 -0.063 0.000 2.853 68 T HA 0.200 4.550 4.350 -0.000 0.000 0.311 68 T C -1.308 173.407 174.700 0.026 0.000 1.307 68 T CA -0.781 61.277 62.100 -0.069 0.000 1.019 68 T CB 1.682 70.486 68.868 -0.107 0.000 1.264 68 T HN 0.633 nan 8.240 nan 0.000 0.497 69 E N 2.486 122.720 120.200 0.056 0.000 2.384 69 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 69 E C -0.602 176.091 176.600 0.155 0.000 1.012 69 E CA 0.046 56.502 56.400 0.094 0.000 0.901 69 E CB 0.513 30.248 29.700 0.059 0.000 0.967 69 E HN 0.518 nan 8.360 nan 0.000 0.435 70 F N -1.264 118.601 119.950 -0.143 0.000 2.678 70 F HA 0.406 4.933 4.527 -0.000 0.000 0.308 70 F C -1.360 174.356 175.800 -0.140 0.000 1.118 70 F CA -1.083 56.807 58.000 -0.184 0.000 0.959 70 F CB 1.444 40.178 39.000 -0.443 0.000 1.305 70 F HN 0.037 nan 8.300 nan 0.000 0.443 71 T N 4.854 119.130 114.554 -0.464 0.000 2.912 71 T HA 0.421 4.771 4.350 -0.000 0.000 0.326 71 T C -2.878 171.603 174.700 -0.365 0.000 1.080 71 T CA -1.150 60.655 62.100 -0.492 0.000 1.000 71 T CB 1.110 69.876 68.868 -0.170 0.000 1.008 71 T HN 0.461 nan 8.240 nan 0.000 0.473 72 P HA 0.201 nan 4.420 nan 0.000 0.271 72 P C -0.019 177.353 177.300 0.120 0.000 1.216 72 P CA -0.134 62.968 63.100 0.003 0.000 0.771 72 P CB 0.683 32.462 31.700 0.131 0.000 0.864 73 T N -1.337 113.357 114.554 0.234 0.000 2.927 73 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 73 T C 1.291 176.097 174.700 0.176 0.000 1.040 73 T CA -0.688 61.506 62.100 0.156 0.000 1.010 73 T CB 1.253 70.197 68.868 0.127 0.000 1.177 73 T HN 0.398 nan 8.240 nan 0.000 0.546 74 E N -0.118 120.150 120.200 0.113 0.000 2.274 74 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 74 E C 1.524 178.181 176.600 0.096 0.000 0.996 74 E CA 0.919 57.377 56.400 0.097 0.000 0.840 74 E CB -0.682 29.052 29.700 0.057 0.000 0.772 74 E HN 0.631 nan 8.360 nan 0.000 0.491 75 T N 0.718 115.329 114.554 0.094 0.000 3.031 75 T HA -0.010 4.340 4.350 -0.000 0.000 0.254 75 T C 0.226 174.971 174.700 0.074 0.000 1.060 75 T CA -0.050 62.091 62.100 0.069 0.000 1.135 75 T CB 0.007 68.903 68.868 0.046 0.000 0.896 75 T HN 0.069 nan 8.240 nan 0.000 0.472 76 D N 2.934 123.398 120.400 0.106 0.000 2.455 76 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 76 D C 0.362 176.688 176.300 0.043 0.000 1.138 76 D CA 0.530 54.545 54.000 0.025 0.000 0.877 76 D CB 1.141 41.972 40.800 0.052 0.000 1.187 76 D HN 0.375 nan 8.370 nan 0.000 0.451 77 T N -0.164 114.347 114.554 -0.073 0.000 2.888 77 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 77 T C -0.606 174.039 174.700 -0.091 0.000 1.017 77 T CA -0.759 61.390 62.100 0.082 0.000 1.022 77 T CB 0.876 69.823 68.868 0.130 0.000 1.013 77 T HN 0.167 nan 8.240 nan 0.000 0.465 78 Y N 0.451 120.945 120.300 0.324 0.000 2.509 78 Y HA 0.781 5.332 4.550 0.000 0.000 0.341 78 Y C 0.418 176.410 175.900 0.153 0.000 1.038 78 Y CA -0.782 57.422 58.100 0.173 0.000 1.089 78 Y CB 2.316 40.782 38.460 0.011 0.000 1.241 78 Y HN 1.201 nan 8.280 nan 0.000 0.468 79 A N 0.407 123.301 122.820 0.123 0.000 2.588 79 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 79 A C -1.877 175.638 177.584 -0.115 0.000 1.136 79 A CA -0.742 51.233 52.037 -0.104 0.000 0.681 79 A CB 1.180 19.860 19.000 -0.534 0.000 1.282 79 A HN 0.832 nan 8.150 nan 0.000 0.421 80 c N 0.508 119.013 118.600 -0.159 0.000 2.441 80 c HA 0.846 5.416 4.570 -0.000 0.000 0.318 80 c C -0.203 173.808 174.090 -0.131 0.000 1.222 80 c CA -0.480 55.779 56.329 -0.116 0.000 1.474 80 c CB 0.605 43.067 42.510 -0.081 0.000 2.125 80 c HN 0.893 nan 8.230 nan 0.000 0.479 81 R N 5.028 125.464 120.500 -0.107 0.000 2.360 81 R HA 0.725 5.065 4.340 -0.000 0.000 0.318 81 R C -1.716 174.534 176.300 -0.083 0.000 0.950 81 R CA -0.304 55.739 56.100 -0.096 0.000 0.837 81 R CB 1.291 31.540 30.300 -0.084 0.000 1.165 81 R HN 0.659 nan 8.270 nan 0.000 0.458 82 V N 4.708 124.574 119.914 -0.080 0.000 2.513 82 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 82 V C -0.357 175.697 176.094 -0.067 0.000 1.035 82 V CA -0.709 61.535 62.300 -0.093 0.000 0.889 82 V CB 1.751 33.505 31.823 -0.115 0.000 0.988 82 V HN 0.686 nan 8.190 nan 0.000 0.440 83 K N 4.149 124.506 120.400 -0.071 0.000 2.376 83 K HA 0.547 4.867 4.320 -0.000 0.000 0.257 83 K C -1.366 175.228 176.600 -0.009 0.000 0.939 83 K CA -0.586 55.681 56.287 -0.033 0.000 0.809 83 K CB 1.233 33.709 32.500 -0.039 0.000 1.121 83 K HN 0.930 nan 8.250 nan 0.000 0.425 84 H N 3.190 122.213 119.070 -0.078 0.000 3.038 84 H HA 0.105 4.661 4.556 -0.000 0.000 0.362 84 H C -0.338 174.993 175.328 0.007 0.000 1.167 84 H CA -0.387 55.623 56.048 -0.063 0.000 1.197 84 H CB 2.112 31.805 29.762 -0.115 0.000 1.840 84 H HN 0.804 nan 8.280 nan 0.000 0.540 85 D N 1.737 121.887 120.400 -0.417 0.000 2.228 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 85 D C 1.709 178.029 176.300 0.034 0.000 0.988 85 D CA 1.815 55.716 54.000 -0.165 0.000 0.864 85 D CB 0.190 40.864 40.800 -0.211 0.000 0.928 85 D HN 0.555 nan 8.370 nan 0.000 0.469 86 S N -0.624 115.246 115.700 0.283 0.000 2.555 86 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 86 S C 0.905 175.605 174.600 0.166 0.000 0.978 86 S CA 0.078 58.446 58.200 0.281 0.000 0.934 86 S CB -0.061 63.366 63.200 0.378 0.000 0.766 86 S HN 0.098 nan 8.310 nan 0.000 0.533 87 M N 0.627 120.311 119.600 0.140 0.000 2.321 87 M HA 0.609 5.089 4.480 -0.000 0.000 0.315 87 M C 0.991 177.322 176.300 0.051 0.000 1.052 87 M CA -0.386 54.962 55.300 0.081 0.000 0.936 87 M CB 2.081 34.722 32.600 0.069 0.000 1.639 87 M HN 0.052 nan 8.290 nan 0.000 0.433 88 A N 1.859 124.702 122.820 0.039 0.000 1.940 88 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 88 A C 0.760 178.357 177.584 0.022 0.000 1.176 88 A CA 1.469 53.522 52.037 0.027 0.000 0.631 88 A CB -0.024 18.990 19.000 0.023 0.000 0.814 88 A HN 0.781 nan 8.150 nan 0.000 0.446 89 E N -1.041 119.173 120.200 0.023 0.000 2.320 89 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 89 E C -2.897 173.713 176.600 0.016 0.000 0.923 89 E CA -2.397 54.014 56.400 0.017 0.000 0.796 89 E CB 0.682 30.392 29.700 0.017 0.000 1.262 89 E HN 0.013 nan 8.360 nan 0.000 0.428 90 P HA 0.165 nan 4.420 nan 0.000 0.276 90 P C -0.648 176.649 177.300 -0.005 0.000 1.230 90 P CA -0.152 62.946 63.100 -0.004 0.000 0.776 90 P CB 0.584 32.276 31.700 -0.013 0.000 0.888 91 K N 1.596 121.987 120.400 -0.014 0.000 2.156 91 K HA 0.456 4.775 4.320 -0.000 0.000 0.271 91 K C -0.740 175.833 176.600 -0.045 0.000 0.995 91 K CA -0.257 56.021 56.287 -0.015 0.000 0.890 91 K CB 0.539 33.033 32.500 -0.009 0.000 1.073 91 K HN 0.334 nan 8.250 nan 0.000 0.454 92 T N 3.086 117.609 114.554 -0.052 0.000 2.792 92 T HA 0.336 4.686 4.350 -0.000 0.000 0.280 92 T C -1.397 173.203 174.700 -0.167 0.000 0.990 92 T CA -0.740 61.272 62.100 -0.148 0.000 0.960 92 T CB 1.309 70.077 68.868 -0.166 0.000 0.939 92 T HN 0.443 nan 8.240 nan 0.000 0.439 93 V N 4.251 124.037 119.914 -0.213 0.000 2.540 93 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 93 V C -1.619 174.339 176.094 -0.227 0.000 1.035 93 V CA -0.829 61.404 62.300 -0.111 0.000 0.873 93 V CB 0.953 32.788 31.823 0.019 0.000 0.992 93 V HN 0.803 nan 8.190 nan 0.000 0.428 94 Y N 4.517 124.879 120.300 0.103 0.000 2.299 94 Y HA 0.407 4.957 4.550 -0.000 0.000 0.326 94 Y C 0.150 176.180 175.900 0.218 0.000 1.164 94 Y CA 0.152 58.339 58.100 0.146 0.000 1.234 94 Y CB 0.854 39.376 38.460 0.104 0.000 1.219 94 Y HN 0.890 nan 8.280 nan 0.000 0.497 95 W N 4.515 125.929 121.300 0.190 0.000 2.181 95 W HA 0.185 4.845 4.660 -0.000 0.000 0.335 95 W C -0.658 175.965 176.519 0.174 0.000 1.310 95 W CA -0.615 56.816 57.345 0.143 0.000 1.226 95 W CB 0.503 30.029 29.460 0.110 0.000 1.155 95 W HN 0.434 nan 8.180 nan 0.000 0.565 96 D N 5.609 125.846 120.400 -0.271 0.000 2.440 96 D HA 0.126 4.766 4.640 -0.000 0.000 0.252 96 D C 1.394 177.228 176.300 -0.777 0.000 1.180 96 D CA -0.507 53.237 54.000 -0.427 0.000 0.894 96 D CB 0.905 41.636 40.800 -0.116 0.000 1.111 96 D HN 0.655 nan 8.370 nan 0.000 0.544 97 R N 2.254 122.024 120.500 -1.216 0.000 2.170 97 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 97 R C 0.131 176.282 176.300 -0.248 0.000 1.145 97 R CA 1.352 56.877 56.100 -0.960 0.000 0.984 97 R CB -0.165 29.656 30.300 -0.799 0.000 0.869 97 R HN 0.136 nan 8.270 nan 0.000 0.455 98 D N -0.065 120.211 120.400 -0.207 0.000 2.349 98 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 98 D C 0.223 176.515 176.300 -0.013 0.000 1.029 98 D CA 0.826 54.783 54.000 -0.071 0.000 0.879 98 D CB 0.256 41.015 40.800 -0.068 0.000 0.906 98 D HN 0.265 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.057 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411