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 1s7t_1_E 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 0.000 176.162 176.117 0.075 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 2 Q N 4.654 124.517 119.800 0.106 0.000 2.274 2 Q HA 0.526 4.866 4.340 -0.000 0.000 0.268 2 Q C -1.884 174.225 176.000 0.182 0.000 1.015 2 Q CA -0.844 55.068 55.803 0.181 0.000 0.775 2 Q CB 2.275 31.097 28.738 0.141 0.000 1.256 2 Q HN 0.487 nan 8.270 nan 0.000 0.442 3 K N 2.420 122.972 120.400 0.254 0.000 2.378 3 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 3 K C -0.951 175.754 176.600 0.175 0.000 0.931 3 K CA -0.844 55.556 56.287 0.187 0.000 0.794 3 K CB 2.190 34.790 32.500 0.166 0.000 1.181 3 K HN 0.501 nan 8.250 nan 0.000 0.425 4 T N 4.661 119.275 114.554 0.100 0.000 2.851 4 T HA 0.166 4.516 4.350 -0.000 0.000 0.298 4 T C -2.202 172.475 174.700 -0.037 0.000 0.977 4 T CA -1.179 60.943 62.100 0.037 0.000 1.126 4 T CB 0.448 69.341 68.868 0.042 0.000 0.916 4 T HN 0.334 nan 8.240 nan 0.000 0.529 5 P HA 0.092 nan 4.420 nan 0.000 0.268 5 P C -0.697 176.541 177.300 -0.103 0.000 1.205 5 P CA -0.416 62.592 63.100 -0.153 0.000 0.771 5 P CB 0.588 32.055 31.700 -0.389 0.000 0.858 6 Q N 2.603 122.347 119.800 -0.094 0.000 2.314 6 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 6 Q C -0.000 175.956 176.000 -0.073 0.000 0.951 6 Q CA -0.377 55.385 55.803 -0.069 0.000 0.909 6 Q CB 1.285 29.986 28.738 -0.062 0.000 1.236 6 Q HN 0.482 nan 8.270 nan 0.000 0.444 7 I N 2.293 122.841 120.570 -0.037 0.000 2.354 7 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 7 I C -0.049 176.104 176.117 0.060 0.000 0.989 7 I CA -0.513 60.777 61.300 -0.017 0.000 1.188 7 I CB 1.204 39.175 38.000 -0.049 0.000 1.342 7 I HN 0.291 nan 8.210 nan 0.000 0.457 8 Q N 5.265 125.148 119.800 0.138 0.000 2.321 8 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 8 Q C -1.340 174.829 176.000 0.282 0.000 1.032 8 Q CA -0.670 55.285 55.803 0.253 0.000 0.784 8 Q CB 3.319 32.260 28.738 0.338 0.000 1.264 8 Q HN 0.430 nan 8.270 nan 0.000 0.448 9 V N 3.651 123.717 119.914 0.253 0.000 2.555 9 V HA 0.710 4.830 4.120 -0.000 0.000 0.302 9 V C -1.053 175.220 176.094 0.298 0.000 1.038 9 V CA -0.718 61.638 62.300 0.093 0.000 0.887 9 V CB 0.748 32.623 31.823 0.085 0.000 0.991 9 V HN 0.770 nan 8.190 nan 0.000 0.434 10 Y N 1.248 121.576 120.300 0.047 0.000 2.638 10 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 10 Y C -0.457 175.396 175.900 -0.079 0.000 1.182 10 Y CA -1.118 57.059 58.100 0.129 0.000 1.102 10 Y CB 0.630 39.167 38.460 0.128 0.000 1.343 10 Y HN 0.593 nan 8.280 nan 0.000 0.463 11 S N 1.853 117.688 115.700 0.226 0.000 2.687 11 S HA 0.493 4.963 4.470 -0.000 0.000 0.283 11 S C 0.860 175.575 174.600 0.192 0.000 1.170 11 S CA -0.824 57.433 58.200 0.095 0.000 1.008 11 S CB 2.085 65.421 63.200 0.227 0.000 1.026 11 S HN 0.881 nan 8.310 nan 0.000 0.541 12 R N 1.158 121.680 120.500 0.036 0.000 2.122 12 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 12 R C 0.458 176.610 176.300 -0.246 0.000 1.129 12 R CA 1.784 57.781 56.100 -0.171 0.000 0.925 12 R CB -1.192 28.860 30.300 -0.412 0.000 0.850 12 R HN 0.869 nan 8.270 nan 0.000 0.431 13 H N -0.694 118.442 119.070 0.110 0.000 2.615 13 H HA 0.371 4.927 4.556 0.000 0.000 0.346 13 H C -2.076 173.338 175.328 0.144 0.000 1.200 13 H CA -2.523 53.583 56.048 0.096 0.000 1.264 13 H CB 0.204 30.001 29.762 0.058 0.000 1.699 13 H HN 0.016 nan 8.280 nan 0.000 0.567 14 P HA 0.004 nan 4.420 nan 0.000 0.262 14 P C -2.278 175.151 177.300 0.216 0.000 1.182 14 P CA -0.622 62.601 63.100 0.205 0.000 0.761 14 P CB -0.178 31.601 31.700 0.132 0.000 0.795 15 P HA 0.297 nan 4.420 nan 0.000 0.284 15 P C -0.687 176.701 177.300 0.147 0.000 1.253 15 P CA -0.099 63.164 63.100 0.272 0.000 0.800 15 P CB 1.226 33.237 31.700 0.518 0.000 0.961 16 E N 1.483 121.737 120.200 0.089 0.000 2.234 16 E HA 0.259 4.609 4.350 -0.000 0.000 0.266 16 E C -0.557 176.058 176.600 0.024 0.000 0.877 16 E CA -0.842 55.584 56.400 0.043 0.000 0.758 16 E CB 1.129 30.835 29.700 0.010 0.000 1.170 16 E HN 0.356 nan 8.360 nan 0.000 0.415 17 N N 1.294 120.014 118.700 0.033 0.000 2.483 17 N HA 0.116 4.856 4.740 -0.000 0.000 0.264 17 N C 0.890 176.399 175.510 -0.001 0.000 1.197 17 N CA 1.272 54.340 53.050 0.030 0.000 0.927 17 N CB 1.230 39.742 38.487 0.042 0.000 1.065 17 N HN 0.880 nan 8.380 nan 0.000 0.461 18 G N 1.290 110.081 108.800 -0.016 0.000 2.253 18 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 18 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 18 G C 0.308 175.172 174.900 -0.059 0.000 0.998 18 G CA 0.555 45.637 45.100 -0.030 0.000 0.621 18 G HN 0.631 nan 8.290 nan 0.000 0.524 19 K N 1.967 122.321 120.400 -0.077 0.000 2.227 19 K HA 0.560 4.880 4.320 -0.000 0.000 0.280 19 K C -2.276 174.232 176.600 -0.154 0.000 1.041 19 K CA -2.089 54.141 56.287 -0.094 0.000 0.905 19 K CB 1.095 33.550 32.500 -0.075 0.000 1.068 19 K HN 0.009 nan 8.250 nan 0.000 0.470 20 P HA -0.016 nan 4.420 nan 0.000 0.264 20 P C -1.063 176.150 177.300 -0.145 0.000 1.183 20 P CA 0.138 63.148 63.100 -0.149 0.000 0.763 20 P CB 0.517 32.167 31.700 -0.084 0.000 0.807 21 N N 1.940 120.514 118.700 -0.211 0.000 2.934 21 N HA 0.480 5.220 4.740 -0.000 0.000 0.253 21 N C -1.543 173.995 175.510 0.047 0.000 1.466 21 N CA -0.586 52.417 53.050 -0.079 0.000 0.858 21 N CB 1.424 39.808 38.487 -0.172 0.000 1.459 21 N HN 0.105 nan 8.380 nan 0.000 0.532 22 I N 1.644 122.294 120.570 0.134 0.000 2.433 22 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 22 I C -0.504 175.601 176.117 -0.020 0.000 1.001 22 I CA -0.902 60.446 61.300 0.081 0.000 1.119 22 I CB 2.017 39.960 38.000 -0.095 0.000 1.289 22 I HN 0.312 nan 8.210 nan 0.000 0.438 23 L N 7.745 128.759 121.223 -0.348 0.000 2.276 23 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 23 L C -0.512 176.026 176.870 -0.552 0.000 1.061 23 L CA 0.191 54.519 54.840 -0.854 0.000 0.807 23 L CB 0.441 41.540 42.059 -1.600 0.000 1.177 23 L HN 0.513 nan 8.230 nan 0.000 0.429 24 N N 3.604 121.910 118.700 -0.656 0.000 2.370 24 N HA 0.425 5.165 4.740 -0.000 0.000 0.303 24 N C -1.505 173.616 175.510 -0.648 0.000 1.103 24 N CA -0.388 52.272 53.050 -0.651 0.000 0.848 24 N CB 2.034 39.894 38.487 -1.045 0.000 1.235 24 N HN 0.625 nan 8.380 nan 0.000 0.496 25 c N 3.359 121.752 118.600 -0.345 0.000 2.455 25 c HA 0.376 4.946 4.570 -0.000 0.000 0.321 25 c C -1.059 173.052 174.090 0.034 0.000 1.102 25 c CA -0.732 55.492 56.329 -0.176 0.000 1.413 25 c CB -1.267 41.157 42.510 -0.143 0.000 1.952 25 c HN 0.652 nan 8.230 nan 0.000 0.428 26 Y N 5.120 125.419 120.300 -0.002 0.000 2.350 26 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 26 Y C -0.237 175.703 175.900 0.068 0.000 1.006 26 Y CA -0.346 57.821 58.100 0.111 0.000 1.166 26 Y CB 1.347 39.975 38.460 0.279 0.000 1.168 26 Y HN 0.548 nan 8.280 nan 0.000 0.502 27 V N 6.508 126.358 119.914 -0.107 0.000 2.350 27 V HA 0.473 4.593 4.120 -0.000 0.000 0.285 27 V C -0.125 175.844 176.094 -0.209 0.000 1.014 27 V CA -0.513 61.690 62.300 -0.161 0.000 0.831 27 V CB 1.219 32.940 31.823 -0.171 0.000 1.000 27 V HN 0.874 nan 8.190 nan 0.000 0.433 28 T N 0.936 115.292 114.554 -0.330 0.000 2.907 28 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 28 T C -0.135 174.304 174.700 -0.434 0.000 1.066 28 T CA -0.638 61.016 62.100 -0.743 0.000 1.012 28 T CB 1.827 69.980 68.868 -1.191 0.000 1.184 28 T HN 0.571 nan 8.240 nan 0.000 0.522 29 Q N -0.233 119.146 119.800 -0.702 0.000 2.487 29 Q HA -0.158 4.182 4.340 -0.000 0.000 0.279 29 Q C -0.845 175.152 176.000 -0.004 0.000 1.228 29 Q CA 0.635 56.295 55.803 -0.238 0.000 0.873 29 Q CB -2.152 26.493 28.738 -0.154 0.000 1.260 29 Q HN 0.722 nan 8.270 nan 0.000 0.471 30 F N -2.129 117.782 119.950 -0.066 0.000 2.492 30 F HA 0.870 5.397 4.527 -0.000 0.000 0.327 30 F C -0.143 175.813 175.800 0.259 0.000 1.079 30 F CA -1.022 56.951 58.000 -0.045 0.000 0.967 30 F CB 1.516 40.296 39.000 -0.367 0.000 1.169 30 F HN 0.002 nan 8.300 nan 0.000 0.472 31 H N 2.108 121.407 119.070 0.381 0.000 3.086 31 H HA 0.360 4.916 4.556 -0.000 0.000 0.353 31 H C -3.028 172.586 175.328 0.477 0.000 1.134 31 H CA -1.539 54.762 56.048 0.422 0.000 1.248 31 H CB 3.256 33.179 29.762 0.268 0.000 1.878 31 H HN 0.496 nan 8.280 nan 0.000 0.527 32 P HA 0.162 nan 4.420 nan 0.000 0.279 32 P C -2.237 175.079 177.300 0.026 0.000 1.282 32 P CA -1.240 61.869 63.100 0.016 0.000 0.788 32 P CB 0.828 32.553 31.700 0.041 0.000 1.139 33 P HA -0.100 nan 4.420 nan 0.000 0.223 33 P C 0.527 177.796 177.300 -0.051 0.000 1.151 33 P CA 1.237 63.990 63.100 -0.578 0.000 0.787 33 P CB -0.444 30.599 31.700 -1.095 0.000 0.788 34 H N 0.313 119.333 119.070 -0.083 0.000 3.004 34 H HA 0.392 4.948 4.556 -0.000 0.000 0.316 34 H C -0.211 175.118 175.328 0.001 0.000 1.014 34 H CA 0.599 56.611 56.048 -0.060 0.000 1.454 34 H CB -0.363 29.343 29.762 -0.093 0.000 1.472 34 H HN -0.042 nan 8.280 nan 0.000 0.571 35 I N 3.589 123.877 120.570 -0.469 0.000 2.908 35 I HA 0.223 4.393 4.170 -0.000 0.000 0.300 35 I C -1.368 174.507 176.117 -0.402 0.000 1.385 35 I CA -0.628 60.463 61.300 -0.347 0.000 1.004 35 I CB 1.976 39.726 38.000 -0.417 0.000 1.309 35 I HN 0.628 nan 8.210 nan 0.000 0.449 36 E N 6.354 126.384 120.200 -0.284 0.000 2.191 36 E HA 0.567 4.917 4.350 -0.000 0.000 0.263 36 E C -1.572 174.919 176.600 -0.181 0.000 0.881 36 E CA -0.597 55.677 56.400 -0.211 0.000 0.757 36 E CB 1.887 31.496 29.700 -0.152 0.000 1.147 36 E HN 0.388 nan 8.360 nan 0.000 0.414 37 I N 3.381 123.855 120.570 -0.159 0.000 2.418 37 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 37 I C -0.480 175.570 176.117 -0.111 0.000 1.008 37 I CA -0.516 60.698 61.300 -0.143 0.000 1.104 37 I CB 1.886 39.800 38.000 -0.144 0.000 1.264 37 I HN 0.325 nan 8.210 nan 0.000 0.438 38 Q N 6.494 126.232 119.800 -0.104 0.000 2.321 38 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 38 Q C -1.112 174.836 176.000 -0.087 0.000 1.032 38 Q CA -0.636 55.117 55.803 -0.085 0.000 0.784 38 Q CB 2.892 31.586 28.738 -0.073 0.000 1.264 38 Q HN 0.567 nan 8.270 nan 0.000 0.448 39 M N 3.610 123.163 119.600 -0.078 0.000 2.233 39 M HA 0.459 4.939 4.480 -0.000 0.000 0.355 39 M C -0.831 175.445 176.300 -0.039 0.000 1.191 39 M CA -0.314 54.941 55.300 -0.075 0.000 1.101 39 M CB 0.764 33.309 32.600 -0.092 0.000 1.592 39 M HN 0.356 nan 8.290 nan 0.000 0.461 40 L N 2.771 123.979 121.223 -0.024 0.000 2.365 40 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 40 L C -0.412 176.456 176.870 -0.003 0.000 1.000 40 L CA -0.771 54.060 54.840 -0.015 0.000 0.819 40 L CB 2.048 44.085 42.059 -0.036 0.000 1.284 40 L HN 0.636 nan 8.230 nan 0.000 0.418 41 K N 3.115 123.482 120.400 -0.054 0.000 2.394 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.260 41 K C -0.428 176.070 176.600 -0.170 0.000 0.967 41 K CA -0.482 55.660 56.287 -0.240 0.000 0.855 41 K CB 0.762 33.171 32.500 -0.151 0.000 1.101 41 K HN 0.643 nan 8.250 nan 0.000 0.433 42 N N 3.175 121.760 118.700 -0.193 0.000 2.727 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 42 N C 0.480 175.970 175.510 -0.033 0.000 1.048 42 N CA 1.513 54.510 53.050 -0.089 0.000 0.714 42 N CB -1.335 37.103 38.487 -0.082 0.000 0.959 42 N HN 1.109 nan 8.380 nan 0.000 0.544 43 G N -0.935 107.858 108.800 -0.012 0.000 2.184 43 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 43 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 43 G C -0.039 174.857 174.900 -0.007 0.000 0.975 43 G CA 0.984 46.089 45.100 0.008 0.000 0.642 43 G HN 0.770 nan 8.290 nan 0.000 0.536 44 K N 0.562 120.951 120.400 -0.019 0.000 2.345 44 K HA 0.550 4.870 4.320 -0.000 0.000 0.255 44 K C 0.320 176.912 176.600 -0.013 0.000 0.934 44 K CA -0.977 55.302 56.287 -0.014 0.000 0.801 44 K CB 0.904 33.397 32.500 -0.012 0.000 1.137 44 K HN 0.038 nan 8.250 nan 0.000 0.424 45 K N 4.308 124.701 120.400 -0.012 0.000 2.491 45 K HA -0.007 4.313 4.320 -0.000 0.000 0.279 45 K C -0.228 176.371 176.600 -0.002 0.000 1.026 45 K CA 0.252 56.531 56.287 -0.013 0.000 1.070 45 K CB 0.157 32.648 32.500 -0.016 0.000 0.887 45 K HN 0.537 nan 8.250 nan 0.000 0.481 46 I N 7.960 128.530 120.570 0.001 0.000 2.452 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 46 I C -0.895 175.225 176.117 0.005 0.000 1.079 46 I CA -1.506 59.804 61.300 0.017 0.000 1.387 46 I CB 0.991 39.007 38.000 0.027 0.000 1.404 46 I HN 0.636 nan 8.210 nan 0.000 0.522 47 P HA -0.106 nan 4.420 nan 0.000 0.215 47 P C 0.284 177.587 177.300 0.004 0.000 1.157 47 P CA 1.157 64.260 63.100 0.006 0.000 0.859 47 P CB 0.294 32.001 31.700 0.012 0.000 0.786 48 K N 0.770 121.177 120.400 0.012 0.000 2.296 48 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 48 K C -1.130 175.478 176.600 0.012 0.000 1.088 48 K CA -0.366 55.929 56.287 0.013 0.000 0.980 48 K CB 0.987 33.501 32.500 0.023 0.000 1.430 48 K HN -0.115 nan 8.250 nan 0.000 0.441 49 V N 3.103 123.012 119.914 -0.007 0.000 2.407 49 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 49 V C -0.327 175.732 176.094 -0.058 0.000 1.018 49 V CA -0.880 61.404 62.300 -0.027 0.000 0.842 49 V CB 1.668 33.462 31.823 -0.050 0.000 0.996 49 V HN 0.597 nan 8.190 nan 0.000 0.426 50 E N 4.410 124.556 120.200 -0.091 0.000 2.249 50 E HA 0.500 4.850 4.350 -0.000 0.000 0.280 50 E C -0.487 175.912 176.600 -0.335 0.000 1.016 50 E CA -0.509 55.780 56.400 -0.185 0.000 0.830 50 E CB 1.004 30.620 29.700 -0.139 0.000 1.081 50 E HN 0.449 nan 8.360 nan 0.000 0.395 51 M N 2.203 121.681 119.600 -0.203 0.000 2.264 51 M HA 0.394 4.874 4.480 -0.000 0.000 0.352 51 M C -0.223 175.991 176.300 -0.144 0.000 1.173 51 M CA -0.400 54.803 55.300 -0.162 0.000 1.075 51 M CB 0.671 33.230 32.600 -0.069 0.000 1.621 51 M HN 0.596 nan 8.290 nan 0.000 0.457 52 S N 0.335 115.973 115.700 -0.104 0.000 2.643 52 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 52 S C -0.862 173.776 174.600 0.064 0.000 1.166 52 S CA -0.835 57.349 58.200 -0.026 0.000 0.815 52 S CB 1.680 64.856 63.200 -0.039 0.000 1.139 52 S HN 0.794 nan 8.310 nan 0.000 0.472 53 D N 0.215 120.660 120.400 0.076 0.000 2.699 53 D HA -0.159 4.481 4.640 -0.000 0.000 0.239 53 D C -0.261 176.138 176.300 0.165 0.000 1.136 53 D CA 0.966 55.032 54.000 0.109 0.000 0.668 53 D CB -0.945 39.930 40.800 0.124 0.000 1.060 53 D HN 0.732 nan 8.370 nan 0.000 0.429 54 M N 1.179 120.851 119.600 0.121 0.000 2.188 54 M HA 0.166 4.646 4.480 -0.000 0.000 0.354 54 M C 0.345 176.668 176.300 0.037 0.000 1.342 54 M CA 0.445 55.833 55.300 0.147 0.000 1.117 54 M CB 0.562 33.255 32.600 0.154 0.000 1.670 54 M HN 0.204 nan 8.290 nan 0.000 0.466 55 S N 4.086 119.800 115.700 0.025 0.000 2.776 55 S HA 0.842 5.312 4.470 -0.000 0.000 0.292 55 S C -1.124 173.345 174.600 -0.219 0.000 1.187 55 S CA -0.944 57.086 58.200 -0.283 0.000 0.834 55 S CB 1.353 64.395 63.200 -0.264 0.000 1.199 55 S HN 0.653 nan 8.310 nan 0.000 0.514 56 F N 0.594 120.453 119.950 -0.151 0.000 2.588 56 F HA 0.825 5.352 4.527 0.000 0.000 0.314 56 F C 0.522 176.104 175.800 -0.362 0.000 1.069 56 F CA -0.961 56.891 58.000 -0.247 0.000 0.931 56 F CB 1.187 39.998 39.000 -0.316 0.000 1.260 56 F HN 0.802 nan 8.300 nan 0.000 0.465 57 S N 0.001 115.601 115.700 -0.167 0.000 2.661 57 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 57 S C 1.104 175.517 174.600 -0.311 0.000 1.225 57 S CA -0.480 57.559 58.200 -0.268 0.000 0.986 57 S CB 1.034 64.161 63.200 -0.121 0.000 1.008 57 S HN 0.871 nan 8.310 nan 0.000 0.565 58 K N 0.606 120.818 120.400 -0.314 0.000 2.152 58 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 58 K C 1.044 177.317 176.600 -0.546 0.000 1.048 58 K CA 1.849 57.880 56.287 -0.426 0.000 0.933 58 K CB -0.490 31.852 32.500 -0.262 0.000 0.721 58 K HN 0.808 nan 8.250 nan 0.000 0.447 59 D N -1.875 118.344 120.400 -0.301 0.000 2.328 59 D HA -0.123 4.517 4.640 -0.000 0.000 0.226 59 D C -0.235 176.047 176.300 -0.030 0.000 1.066 59 D CA 0.121 54.025 54.000 -0.160 0.000 0.861 59 D CB -0.431 40.354 40.800 -0.025 0.000 0.912 59 D HN 0.500 nan 8.370 nan 0.000 0.521 60 W N -0.082 121.169 121.300 -0.081 0.000 1.432 60 W HA -0.276 4.383 4.660 -0.000 0.000 0.247 60 W C 0.465 176.823 176.519 -0.268 0.000 1.009 60 W CA 0.427 57.644 57.345 -0.214 0.000 0.410 60 W CB -2.345 26.960 29.460 -0.259 0.000 2.021 60 W HN 0.199 nan 8.180 nan 0.000 1.167 61 S N 0.710 116.456 115.700 0.076 0.000 2.585 61 S HA 0.546 5.016 4.470 -0.000 0.000 0.273 61 S C -0.218 174.367 174.600 -0.025 0.000 1.339 61 S CA -0.412 57.838 58.200 0.083 0.000 1.028 61 S CB 0.707 63.980 63.200 0.121 0.000 0.906 61 S HN 0.084 nan 8.310 nan 0.000 0.528 62 F N 1.542 121.344 119.950 -0.246 0.000 2.379 62 F HA 0.524 5.051 4.527 -0.000 0.000 0.332 62 F C -0.160 175.399 175.800 -0.403 0.000 1.096 62 F CA -0.399 57.366 58.000 -0.391 0.000 1.105 62 F CB 0.850 39.263 39.000 -0.977 0.000 1.189 62 F HN 0.529 nan 8.300 nan 0.000 0.515 63 Y N 2.957 123.221 120.300 -0.059 0.000 2.442 63 Y HA 0.697 5.247 4.550 -0.000 0.000 0.344 63 Y C -0.522 175.447 175.900 0.117 0.000 0.976 63 Y CA -1.331 56.739 58.100 -0.050 0.000 1.040 63 Y CB 2.027 40.440 38.460 -0.077 0.000 1.228 63 Y HN 0.421 nan 8.280 nan 0.000 0.451 64 I N 3.282 123.998 120.570 0.243 0.000 2.775 64 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 64 I C -2.017 174.302 176.117 0.337 0.000 1.287 64 I CA -0.970 60.510 61.300 0.299 0.000 1.029 64 I CB 1.961 40.120 38.000 0.266 0.000 1.282 64 I HN 0.536 nan 8.210 nan 0.000 0.426 65 L N 7.074 128.506 121.223 0.349 0.000 2.295 65 L HA 0.864 5.204 4.340 -0.000 0.000 0.285 65 L C -0.556 176.337 176.870 0.038 0.000 1.035 65 L CA 0.053 55.062 54.840 0.282 0.000 0.806 65 L CB 1.458 43.640 42.059 0.204 0.000 1.214 65 L HN 0.617 nan 8.230 nan 0.000 0.426 66 A N 3.507 126.321 122.820 -0.010 0.000 2.318 66 A HA 0.756 5.076 4.320 -0.000 0.000 0.324 66 A C -1.356 176.166 177.584 -0.104 0.000 1.170 66 A CA -0.339 51.630 52.037 -0.113 0.000 0.810 66 A CB 0.332 19.275 19.000 -0.095 0.000 1.198 66 A HN 0.973 nan 8.150 nan 0.000 0.484 67 H N -0.733 118.279 119.070 -0.096 0.000 2.961 67 H HA 0.878 5.434 4.556 0.000 0.000 0.371 67 H C -0.878 174.380 175.328 -0.117 0.000 1.190 67 H CA -0.437 55.527 56.048 -0.140 0.000 1.138 67 H CB 1.409 31.099 29.762 -0.121 0.000 1.816 67 H HN 0.575 nan 8.280 nan 0.000 0.551 68 T N 0.384 114.985 114.554 0.079 0.000 2.889 68 T HA 0.305 4.655 4.350 -0.000 0.000 0.315 68 T C -1.084 173.614 174.700 -0.003 0.000 1.291 68 T CA -0.781 61.344 62.100 0.042 0.000 1.028 68 T CB 1.695 70.552 68.868 -0.018 0.000 1.235 68 T HN 0.776 nan 8.240 nan 0.000 0.491 69 E N 1.615 121.838 120.200 0.039 0.000 2.373 69 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 69 E C -0.862 175.840 176.600 0.170 0.000 1.032 69 E CA -0.221 56.222 56.400 0.072 0.000 0.889 69 E CB 0.391 30.113 29.700 0.038 0.000 0.984 69 E HN 0.445 nan 8.360 nan 0.000 0.425 70 F N -0.129 119.736 119.950 -0.141 0.000 2.703 70 F HA 0.406 4.933 4.527 0.000 0.000 0.308 70 F C -1.546 174.185 175.800 -0.116 0.000 1.126 70 F CA -1.040 56.872 58.000 -0.147 0.000 0.959 70 F CB 1.221 40.016 39.000 -0.342 0.000 1.297 70 F HN 0.132 nan 8.300 nan 0.000 0.441 71 T N 4.859 119.220 114.554 -0.322 0.000 2.842 71 T HA 0.472 4.822 4.350 -0.000 0.000 0.308 71 T C -2.760 171.756 174.700 -0.306 0.000 1.041 71 T CA -1.169 60.684 62.100 -0.411 0.000 0.964 71 T CB 1.131 69.910 68.868 -0.148 0.000 0.972 71 T HN 0.464 nan 8.240 nan 0.000 0.460 72 P HA 0.208 nan 4.420 nan 0.000 0.269 72 P C -0.034 177.351 177.300 0.141 0.000 1.209 72 P CA -0.129 63.003 63.100 0.053 0.000 0.776 72 P CB 0.643 32.444 31.700 0.168 0.000 0.876 73 T N -2.004 112.703 114.554 0.256 0.000 2.773 73 T HA 0.303 4.653 4.350 -0.000 0.000 0.278 73 T C 1.041 175.845 174.700 0.173 0.000 1.011 73 T CA -0.415 61.784 62.100 0.164 0.000 1.014 73 T CB 1.450 70.395 68.868 0.130 0.000 1.293 73 T HN 0.267 nan 8.240 nan 0.000 0.554 74 E N 0.429 120.694 120.200 0.108 0.000 2.072 74 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 74 E C 2.121 178.773 176.600 0.086 0.000 0.982 74 E CA 2.358 58.809 56.400 0.084 0.000 0.803 74 E CB -0.798 28.931 29.700 0.049 0.000 0.755 74 E HN 0.843 nan 8.360 nan 0.000 0.453 75 T N -1.818 112.784 114.554 0.080 0.000 3.014 75 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 75 T C 0.442 175.181 174.700 0.066 0.000 1.078 75 T CA 0.335 62.470 62.100 0.058 0.000 1.135 75 T CB -0.251 68.640 68.868 0.039 0.000 0.895 75 T HN -0.074 nan 8.240 nan 0.000 0.480 76 D N 2.458 122.924 120.400 0.109 0.000 2.389 76 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 76 D C -0.390 175.950 176.300 0.066 0.000 1.128 76 D CA 0.439 54.468 54.000 0.048 0.000 0.884 76 D CB 1.317 42.181 40.800 0.107 0.000 1.194 76 D HN 0.221 nan 8.370 nan 0.000 0.441 77 T N 2.348 116.837 114.554 -0.108 0.000 2.797 77 T HA 0.415 4.765 4.350 -0.000 0.000 0.279 77 T C -0.562 174.023 174.700 -0.192 0.000 0.991 77 T CA -0.450 61.659 62.100 0.015 0.000 0.979 77 T CB 0.544 69.439 68.868 0.045 0.000 0.943 77 T HN 0.127 nan 8.240 nan 0.000 0.444 78 Y N 0.885 121.362 120.300 0.295 0.000 2.485 78 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 78 Y C 0.232 176.223 175.900 0.151 0.000 0.998 78 Y CA -0.853 57.340 58.100 0.156 0.000 1.059 78 Y CB 2.045 40.512 38.460 0.011 0.000 1.234 78 Y HN 0.863 nan 8.280 nan 0.000 0.461 79 A N 0.652 123.557 122.820 0.140 0.000 2.610 79 A HA 0.694 5.013 4.320 -0.000 0.000 0.291 79 A C -1.961 175.558 177.584 -0.108 0.000 1.086 79 A CA -0.737 51.270 52.037 -0.050 0.000 0.677 79 A CB 1.224 20.077 19.000 -0.244 0.000 1.278 79 A HN 0.823 nan 8.150 nan 0.000 0.414 80 c N 0.792 119.289 118.600 -0.171 0.000 2.431 80 c HA 0.835 5.405 4.570 -0.000 0.000 0.321 80 c C -0.209 173.778 174.090 -0.171 0.000 1.202 80 c CA -0.423 55.817 56.329 -0.148 0.000 1.398 80 c CB 0.543 42.977 42.510 -0.126 0.000 2.047 80 c HN 0.918 nan 8.230 nan 0.000 0.465 81 R N 4.420 124.834 120.500 -0.143 0.000 2.445 81 R HA 0.822 5.162 4.340 -0.000 0.000 0.308 81 R C -1.702 174.525 176.300 -0.121 0.000 0.961 81 R CA -0.357 55.664 56.100 -0.132 0.000 0.862 81 R CB 1.582 31.817 30.300 -0.109 0.000 1.144 81 R HN 0.631 nan 8.270 nan 0.000 0.447 82 V N 4.788 124.631 119.914 -0.119 0.000 2.577 82 V HA 0.376 4.496 4.120 -0.000 0.000 0.303 82 V C -0.721 175.313 176.094 -0.100 0.000 1.042 82 V CA -0.878 61.341 62.300 -0.135 0.000 0.872 82 V CB 2.000 33.719 31.823 -0.172 0.000 0.998 82 V HN 0.735 nan 8.190 nan 0.000 0.423 83 K N 4.195 124.539 120.400 -0.094 0.000 2.244 83 K HA 0.629 4.949 4.320 -0.000 0.000 0.260 83 K C -0.990 175.603 176.600 -0.011 0.000 0.951 83 K CA -0.720 55.539 56.287 -0.047 0.000 0.826 83 K CB 1.781 34.255 32.500 -0.045 0.000 1.108 83 K HN 0.787 nan 8.250 nan 0.000 0.433 84 H N 1.745 120.758 119.070 -0.095 0.000 3.046 84 H HA 0.078 4.634 4.556 -0.000 0.000 0.363 84 H C -0.471 174.850 175.328 -0.012 0.000 1.203 84 H CA -0.425 55.577 56.048 -0.077 0.000 1.169 84 H CB 2.072 31.754 29.762 -0.134 0.000 1.851 84 H HN 0.613 nan 8.280 nan 0.000 0.546 85 D N 1.622 121.743 120.400 -0.466 0.000 2.263 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 85 D C 1.839 178.089 176.300 -0.083 0.000 0.971 85 D CA 1.488 55.353 54.000 -0.226 0.000 0.867 85 D CB 0.121 40.786 40.800 -0.225 0.000 0.929 85 D HN 0.555 nan 8.370 nan 0.000 0.492 86 S N -0.739 114.984 115.700 0.037 0.000 2.507 86 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 86 S C 0.893 175.563 174.600 0.117 0.000 0.988 86 S CA 0.275 58.580 58.200 0.175 0.000 0.944 86 S CB -0.095 63.318 63.200 0.355 0.000 0.762 86 S HN 0.098 nan 8.310 nan 0.000 0.526 87 M N 0.454 120.110 119.600 0.094 0.000 2.326 87 M HA 0.604 5.084 4.480 -0.000 0.000 0.306 87 M C 0.839 177.156 176.300 0.028 0.000 1.054 87 M CA -0.336 54.996 55.300 0.055 0.000 0.922 87 M CB 2.155 34.785 32.600 0.049 0.000 1.632 87 M HN 0.051 nan 8.290 nan 0.000 0.436 88 A N 1.581 124.413 122.820 0.020 0.000 2.015 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 88 A C 0.599 178.188 177.584 0.008 0.000 1.163 88 A CA 1.461 53.505 52.037 0.011 0.000 0.646 88 A CB -0.070 18.937 19.000 0.011 0.000 0.806 88 A HN 0.771 nan 8.150 nan 0.000 0.448 89 E N -0.536 119.671 120.200 0.011 0.000 2.238 89 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 89 E C -2.855 173.746 176.600 0.002 0.000 0.887 89 E CA -2.521 53.883 56.400 0.007 0.000 0.769 89 E CB 1.376 31.082 29.700 0.010 0.000 1.187 89 E HN -0.011 nan 8.360 nan 0.000 0.416 90 P HA 0.009 nan 4.420 nan 0.000 0.264 90 P C -1.201 176.085 177.300 -0.022 0.000 1.183 90 P CA 0.169 63.257 63.100 -0.020 0.000 0.763 90 P CB 0.351 32.036 31.700 -0.025 0.000 0.807 91 K N 2.016 122.393 120.400 -0.037 0.000 2.235 91 K HA 0.419 4.739 4.320 -0.000 0.000 0.266 91 K C -0.798 175.752 176.600 -0.083 0.000 0.980 91 K CA -0.365 55.898 56.287 -0.041 0.000 0.849 91 K CB 0.691 33.170 32.500 -0.034 0.000 1.098 91 K HN 0.301 nan 8.250 nan 0.000 0.445 92 T N 3.049 117.540 114.554 -0.104 0.000 2.794 92 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 92 T C -0.908 173.621 174.700 -0.285 0.000 0.987 92 T CA -0.618 61.336 62.100 -0.244 0.000 0.993 92 T CB 1.320 69.991 68.868 -0.329 0.000 0.939 92 T HN 0.286 nan 8.240 nan 0.000 0.449 93 V N 4.078 123.812 119.914 -0.301 0.000 2.448 93 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 93 V C -1.058 174.891 176.094 -0.240 0.000 1.025 93 V CA -1.002 61.196 62.300 -0.171 0.000 0.859 93 V CB 0.978 32.783 31.823 -0.031 0.000 0.988 93 V HN 0.791 nan 8.190 nan 0.000 0.431 94 Y N 1.933 122.289 120.300 0.093 0.000 2.310 94 Y HA 0.334 4.884 4.550 -0.000 0.000 0.326 94 Y C 0.012 176.042 175.900 0.216 0.000 1.151 94 Y CA -0.476 57.705 58.100 0.136 0.000 1.195 94 Y CB 0.874 39.391 38.460 0.096 0.000 1.210 94 Y HN 0.748 nan 8.280 nan 0.000 0.483 95 W N 5.139 126.554 121.300 0.191 0.000 2.565 95 W HA 0.065 4.725 4.660 -0.000 0.000 0.325 95 W C -0.366 176.250 176.519 0.162 0.000 1.408 95 W CA -0.654 56.779 57.345 0.145 0.000 1.350 95 W CB -0.006 29.535 29.460 0.134 0.000 1.426 95 W HN 0.404 nan 8.180 nan 0.000 0.538 96 D N 5.792 126.182 120.400 -0.017 0.000 2.428 96 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 96 D C 1.226 177.265 176.300 -0.434 0.000 1.123 96 D CA -0.119 53.776 54.000 -0.176 0.000 0.869 96 D CB 0.600 41.396 40.800 -0.007 0.000 1.032 96 D HN 0.523 nan 8.370 nan 0.000 0.506 97 R N 1.864 121.935 120.500 -0.715 0.000 2.152 97 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 97 R C 0.622 176.762 176.300 -0.266 0.000 1.117 97 R CA 0.924 56.577 56.100 -0.744 0.000 0.981 97 R CB 0.315 30.168 30.300 -0.745 0.000 0.870 97 R HN 0.370 nan 8.270 nan 0.000 0.451 98 D N 0.139 120.432 120.400 -0.178 0.000 2.350 98 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 98 D C 0.949 177.229 176.300 -0.033 0.000 1.031 98 D CA 0.049 54.001 54.000 -0.080 0.000 0.861 98 D CB 0.123 40.883 40.800 -0.068 0.000 0.926 98 D HN 0.166 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.586 119.600 -0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.308 55.300 0.013 0.000 0.988 99 M CB 0.000 32.627 32.600 0.046 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411