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 1zhn_1_B 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 0.000 176.157 176.117 0.066 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 2 Q N 1.803 121.671 119.800 0.113 0.000 2.390 2 Q HA 0.432 4.772 4.340 -0.000 0.000 0.249 2 Q C -1.174 174.944 176.000 0.198 0.000 0.996 2 Q CA -0.543 55.379 55.803 0.199 0.000 0.899 2 Q CB 1.746 30.568 28.738 0.141 0.000 1.216 2 Q HN 0.306 nan 8.270 nan 0.000 0.465 3 K N 1.861 122.423 120.400 0.270 0.000 2.211 3 K HA 0.200 4.520 4.320 -0.000 0.000 0.275 3 K C 0.067 176.844 176.600 0.295 0.000 1.024 3 K CA -0.242 56.183 56.287 0.230 0.000 0.887 3 K CB 1.130 33.749 32.500 0.198 0.000 1.084 3 K HN 0.506 nan 8.250 nan 0.000 0.463 4 T N 1.076 115.759 114.554 0.215 0.000 2.909 4 T HA 0.399 4.749 4.350 -0.000 0.000 0.289 4 T C -2.285 172.507 174.700 0.153 0.000 1.005 4 T CA -2.061 60.161 62.100 0.203 0.000 1.084 4 T CB 1.029 69.990 68.868 0.155 0.000 0.975 4 T HN 0.265 nan 8.240 nan 0.000 0.509 5 P HA 0.144 nan 4.420 nan 0.000 0.271 5 P C -0.808 176.539 177.300 0.078 0.000 1.218 5 P CA -0.285 62.876 63.100 0.103 0.000 0.780 5 P CB 0.551 32.207 31.700 -0.072 0.000 0.901 6 Q N 2.220 122.069 119.800 0.082 0.000 2.266 6 Q HA 0.599 4.939 4.340 -0.000 0.000 0.261 6 Q C -1.328 174.701 176.000 0.050 0.000 0.985 6 Q CA -0.756 55.083 55.803 0.059 0.000 0.873 6 Q CB 0.954 29.721 28.738 0.050 0.000 1.306 6 Q HN 0.385 nan 8.270 nan 0.000 0.447 7 I N 3.064 123.673 120.570 0.065 0.000 2.533 7 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 7 I C -0.836 175.364 176.117 0.138 0.000 1.056 7 I CA -0.710 60.638 61.300 0.080 0.000 1.057 7 I CB 2.129 40.164 38.000 0.057 0.000 1.240 7 I HN 0.616 nan 8.210 nan 0.000 0.423 8 Q N 5.812 125.741 119.800 0.216 0.000 2.356 8 Q HA 0.668 5.007 4.340 -0.000 0.000 0.270 8 Q C -1.377 174.838 176.000 0.359 0.000 1.058 8 Q CA -0.943 55.051 55.803 0.319 0.000 0.802 8 Q CB 3.529 32.500 28.738 0.388 0.000 1.303 8 Q HN 0.361 nan 8.270 nan 0.000 0.444 9 V N 3.162 123.280 119.914 0.341 0.000 2.447 9 V HA 0.477 4.597 4.120 -0.000 0.000 0.292 9 V C -1.431 174.870 176.094 0.345 0.000 1.021 9 V CA -0.801 61.612 62.300 0.189 0.000 0.850 9 V CB 0.364 32.295 31.823 0.180 0.000 1.005 9 V HN 0.720 nan 8.190 nan 0.000 0.426 10 Y N 1.843 122.223 120.300 0.133 0.000 2.504 10 Y HA 0.806 5.356 4.550 -0.001 0.000 0.344 10 Y C 0.081 176.008 175.900 0.045 0.000 1.023 10 Y CA -1.313 56.889 58.100 0.171 0.000 1.020 10 Y CB 1.213 39.741 38.460 0.113 0.000 1.282 10 Y HN 0.537 nan 8.280 nan 0.000 0.454 11 S N 2.278 118.121 115.700 0.239 0.000 2.617 11 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 11 S C 0.819 175.482 174.600 0.105 0.000 1.292 11 S CA -0.846 57.419 58.200 0.109 0.000 1.010 11 S CB 1.801 65.179 63.200 0.297 0.000 0.944 11 S HN 0.858 nan 8.310 nan 0.000 0.536 12 R N 0.407 120.891 120.500 -0.027 0.000 2.093 12 R HA 0.069 4.409 4.340 -0.000 0.000 0.224 12 R C 0.122 176.196 176.300 -0.377 0.000 1.101 12 R CA 1.050 57.004 56.100 -0.243 0.000 0.979 12 R CB -0.249 29.789 30.300 -0.436 0.000 0.877 12 R HN 0.747 nan 8.270 nan 0.000 0.441 13 H N -0.718 118.404 119.070 0.087 0.000 2.771 13 H HA 0.338 4.894 4.556 -0.001 0.000 0.367 13 H C -2.300 173.087 175.328 0.099 0.000 1.172 13 H CA -2.562 53.527 56.048 0.068 0.000 1.186 13 H CB 1.330 31.111 29.762 0.033 0.000 1.790 13 H HN -0.067 nan 8.280 nan 0.000 0.556 14 P HA 0.013 nan 4.420 nan 0.000 0.261 14 P C -2.475 174.927 177.300 0.168 0.000 1.183 14 P CA -0.806 62.396 63.100 0.169 0.000 0.761 14 P CB -0.389 31.381 31.700 0.116 0.000 0.785 15 P HA 0.197 nan 4.420 nan 0.000 0.275 15 P C -0.425 176.948 177.300 0.121 0.000 1.227 15 P CA 0.307 63.527 63.100 0.200 0.000 0.781 15 P CB 1.139 33.104 31.700 0.442 0.000 0.906 16 E N 2.286 122.514 120.200 0.046 0.000 2.321 16 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 16 E C -0.836 175.765 176.600 0.001 0.000 0.902 16 E CA -0.779 55.639 56.400 0.031 0.000 0.758 16 E CB 1.226 30.933 29.700 0.011 0.000 1.213 16 E HN 0.277 nan 8.360 nan 0.000 0.426 17 N N 1.534 120.248 118.700 0.024 0.000 2.458 17 N HA 0.141 4.881 4.740 -0.000 0.000 0.258 17 N C 0.820 176.325 175.510 -0.007 0.000 1.219 17 N CA 1.613 54.675 53.050 0.021 0.000 0.902 17 N CB 1.100 39.612 38.487 0.042 0.000 1.076 17 N HN 0.871 nan 8.380 nan 0.000 0.455 18 G N 0.959 109.747 108.800 -0.019 0.000 2.184 18 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.264 18 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.264 18 G C -0.251 174.614 174.900 -0.058 0.000 0.975 18 G CA 0.278 45.361 45.100 -0.028 0.000 0.642 18 G HN 0.477 nan 8.290 nan 0.000 0.536 19 K N 1.146 121.493 120.400 -0.089 0.000 2.339 19 K HA 0.481 4.801 4.320 -0.000 0.000 0.264 19 K C -2.607 173.892 176.600 -0.167 0.000 0.986 19 K CA -2.367 53.857 56.287 -0.104 0.000 0.866 19 K CB 1.871 34.322 32.500 -0.082 0.000 1.103 19 K HN 0.028 nan 8.250 nan 0.000 0.441 20 P HA -0.026 nan 4.420 nan 0.000 0.263 20 P C -0.155 177.057 177.300 -0.147 0.000 1.175 20 P CA 0.422 63.432 63.100 -0.149 0.000 0.761 20 P CB 0.513 32.166 31.700 -0.080 0.000 0.794 21 N N 2.027 120.624 118.700 -0.172 0.000 3.204 21 N HA 0.524 5.263 4.740 -0.000 0.000 0.285 21 N C -1.425 174.188 175.510 0.172 0.000 1.536 21 N CA -0.601 52.442 53.050 -0.012 0.000 0.832 21 N CB 1.409 39.763 38.487 -0.222 0.000 1.645 21 N HN 0.110 nan 8.380 nan 0.000 0.586 22 I N 1.390 122.119 120.570 0.264 0.000 2.545 22 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 22 I C -0.913 175.209 176.117 0.008 0.000 1.040 22 I CA -0.820 60.584 61.300 0.173 0.000 1.068 22 I CB 2.270 40.305 38.000 0.058 0.000 1.251 22 I HN 0.278 nan 8.210 nan 0.000 0.424 23 L N 6.917 127.948 121.223 -0.319 0.000 2.313 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 23 L C -0.816 175.773 176.870 -0.468 0.000 1.013 23 L CA -0.237 54.150 54.840 -0.755 0.000 0.816 23 L CB 0.958 42.080 42.059 -1.563 0.000 1.236 23 L HN 0.475 nan 8.230 nan 0.000 0.419 24 N N 3.568 121.945 118.700 -0.538 0.000 2.399 24 N HA 0.347 5.087 4.740 -0.000 0.000 0.295 24 N C -1.160 174.039 175.510 -0.517 0.000 1.048 24 N CA -0.309 52.422 53.050 -0.533 0.000 0.886 24 N CB 1.923 39.879 38.487 -0.885 0.000 1.185 24 N HN 0.591 nan 8.380 nan 0.000 0.487 25 c N 4.156 122.618 118.600 -0.230 0.000 2.362 25 c HA 0.339 4.909 4.570 -0.000 0.000 0.309 25 c C -0.526 173.633 174.090 0.115 0.000 1.110 25 c CA -0.852 55.432 56.329 -0.076 0.000 1.485 25 c CB -1.675 40.799 42.510 -0.060 0.000 1.949 25 c HN 0.728 nan 8.230 nan 0.000 0.419 26 Y N 5.544 125.895 120.300 0.085 0.000 2.452 26 Y HA 0.552 5.101 4.550 -0.001 0.000 0.348 26 Y C -0.142 175.877 175.900 0.198 0.000 0.985 26 Y CA -0.245 57.981 58.100 0.210 0.000 1.214 26 Y CB 0.652 39.333 38.460 0.368 0.000 1.136 26 Y HN 0.508 nan 8.280 nan 0.000 0.523 27 V N 5.997 125.929 119.914 0.030 0.000 2.483 27 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 27 V C -0.035 176.064 176.094 0.008 0.000 1.035 27 V CA -0.411 61.901 62.300 0.019 0.000 0.896 27 V CB 1.787 33.642 31.823 0.052 0.000 0.986 27 V HN 0.840 nan 8.190 nan 0.000 0.447 28 T N 2.055 116.649 114.554 0.067 0.000 2.853 28 T HA 0.407 4.757 4.350 -0.000 0.000 0.311 28 T C -0.579 174.171 174.700 0.083 0.000 1.307 28 T CA -0.259 61.809 62.100 -0.053 0.000 1.019 28 T CB 1.654 70.302 68.868 -0.367 0.000 1.264 28 T HN 0.672 nan 8.240 nan 0.000 0.497 29 Q N -0.036 119.753 119.800 -0.019 0.000 2.489 29 Q HA -0.155 4.185 4.340 -0.000 0.000 0.259 29 Q C -0.487 175.571 176.000 0.097 0.000 0.934 29 Q CA 0.962 56.778 55.803 0.021 0.000 1.131 29 Q CB -2.077 26.686 28.738 0.042 0.000 1.472 29 Q HN 0.662 nan 8.270 nan 0.000 0.560 30 F N -1.516 118.491 119.950 0.094 0.000 2.497 30 F HA 0.879 5.405 4.527 -0.001 0.000 0.331 30 F C 0.196 176.178 175.800 0.304 0.000 1.060 30 F CA -1.007 57.033 58.000 0.067 0.000 0.989 30 F CB 1.537 40.383 39.000 -0.256 0.000 1.245 30 F HN 0.050 nan 8.300 nan 0.000 0.486 31 H N 0.732 120.103 119.070 0.503 0.000 3.120 31 H HA 0.265 4.821 4.556 -0.001 0.000 0.314 31 H C -3.330 172.285 175.328 0.479 0.000 1.151 31 H CA -1.390 54.940 56.048 0.470 0.000 1.404 31 H CB 2.599 32.557 29.762 0.326 0.000 2.031 31 H HN 0.545 nan 8.280 nan 0.000 0.513 32 P HA 0.189 nan 4.420 nan 0.000 0.277 32 P C -2.648 174.540 177.300 -0.186 0.000 1.276 32 P CA -1.483 61.366 63.100 -0.419 0.000 0.788 32 P CB 0.172 31.790 31.700 -0.135 0.000 1.114 33 P HA 0.227 nan 4.420 nan 0.000 0.219 33 P C -0.896 175.865 177.300 -0.900 0.000 1.847 33 P CA 0.295 62.864 63.100 -0.885 0.000 1.059 33 P CB -0.505 30.090 31.700 -1.843 0.000 1.900 34 H N 1.952 121.010 119.070 -0.021 0.000 3.017 34 H HA 0.502 5.058 4.556 -0.000 0.000 0.340 34 H C -0.655 174.678 175.328 0.007 0.000 1.014 34 H CA -0.564 55.459 56.048 -0.042 0.000 1.341 34 H CB 2.410 32.129 29.762 -0.072 0.000 1.739 34 H HN 0.256 nan 8.280 nan 0.000 0.506 35 I N 1.920 122.507 120.570 0.028 0.000 2.787 35 I HA 0.112 4.281 4.170 -0.000 0.000 0.294 35 I C -1.038 175.042 176.117 -0.061 0.000 1.365 35 I CA -0.478 60.786 61.300 -0.060 0.000 1.029 35 I CB 3.039 40.825 38.000 -0.357 0.000 1.313 35 I HN 0.577 nan 8.210 nan 0.000 0.431 36 E N 7.311 127.477 120.200 -0.056 0.000 2.166 36 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 36 E C -1.643 174.911 176.600 -0.077 0.000 0.941 36 E CA -0.539 55.827 56.400 -0.055 0.000 0.784 36 E CB 1.544 31.221 29.700 -0.038 0.000 1.115 36 E HN 0.485 nan 8.360 nan 0.000 0.399 37 I N 3.873 124.399 120.570 -0.074 0.000 2.436 37 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 37 I C -0.432 175.648 176.117 -0.062 0.000 1.010 37 I CA -0.652 60.602 61.300 -0.076 0.000 1.098 37 I CB 1.849 39.803 38.000 -0.076 0.000 1.266 37 I HN 0.521 nan 8.210 nan 0.000 0.434 38 Q N 6.309 126.072 119.800 -0.062 0.000 2.345 38 Q HA 0.681 5.021 4.340 -0.000 0.000 0.268 38 Q C -1.153 174.807 176.000 -0.067 0.000 1.054 38 Q CA -0.852 54.916 55.803 -0.059 0.000 0.835 38 Q CB 3.252 31.959 28.738 -0.052 0.000 1.339 38 Q HN 0.538 nan 8.270 nan 0.000 0.447 39 M N 2.691 122.252 119.600 -0.064 0.000 2.294 39 M HA 0.485 4.965 4.480 -0.000 0.000 0.335 39 M C -1.284 174.992 176.300 -0.040 0.000 1.079 39 M CA -0.444 54.817 55.300 -0.064 0.000 0.982 39 M CB 1.392 33.943 32.600 -0.083 0.000 1.651 39 M HN 0.370 nan 8.290 nan 0.000 0.437 40 L N 2.850 124.051 121.223 -0.037 0.000 2.346 40 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 40 L C -0.534 176.310 176.870 -0.043 0.000 1.006 40 L CA -0.850 53.962 54.840 -0.047 0.000 0.817 40 L CB 1.917 43.922 42.059 -0.091 0.000 1.272 40 L HN 0.578 nan 8.230 nan 0.000 0.421 41 K N 3.068 123.409 120.400 -0.100 0.000 2.293 41 K HA 0.338 4.657 4.320 -0.000 0.000 0.267 41 K C -0.217 176.250 176.600 -0.223 0.000 1.010 41 K CA -0.294 55.792 56.287 -0.335 0.000 0.875 41 K CB 0.407 32.754 32.500 -0.256 0.000 1.106 41 K HN 0.654 nan 8.250 nan 0.000 0.450 42 N N 3.868 122.436 118.700 -0.219 0.000 2.714 42 N HA -0.260 4.480 4.740 -0.000 0.000 0.253 42 N C 0.545 176.032 175.510 -0.038 0.000 1.024 42 N CA 0.348 53.345 53.050 -0.089 0.000 0.726 42 N CB -0.976 37.460 38.487 -0.085 0.000 0.908 42 N HN 1.072 nan 8.380 nan 0.000 0.542 43 G N -0.987 107.796 108.800 -0.028 0.000 2.377 43 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.250 43 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.250 43 G C 0.231 175.114 174.900 -0.028 0.000 1.039 43 G CA 0.897 45.989 45.100 -0.013 0.000 0.625 43 G HN 0.410 nan 8.290 nan 0.000 0.526 44 K N 1.040 121.419 120.400 -0.036 0.000 2.144 44 K HA 0.371 4.691 4.320 -0.000 0.000 0.270 44 K C 0.408 176.988 176.600 -0.033 0.000 1.005 44 K CA -0.536 55.734 56.287 -0.029 0.000 0.932 44 K CB 1.237 33.723 32.500 -0.024 0.000 1.021 44 K HN 0.288 nan 8.250 nan 0.000 0.462 45 K N 2.706 123.091 120.400 -0.025 0.000 2.270 45 K HA 0.175 4.495 4.320 -0.000 0.000 0.276 45 K C -0.390 176.200 176.600 -0.017 0.000 1.023 45 K CA -0.252 56.020 56.287 -0.026 0.000 0.955 45 K CB 0.486 32.971 32.500 -0.025 0.000 0.975 45 K HN 0.419 nan 8.250 nan 0.000 0.471 46 I N 7.319 127.879 120.570 -0.016 0.000 2.315 46 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 46 I C -1.339 174.767 176.117 -0.020 0.000 1.006 46 I CA -1.954 59.343 61.300 -0.006 0.000 1.265 46 I CB 1.566 39.570 38.000 0.006 0.000 1.387 46 I HN 0.662 nan 8.210 nan 0.000 0.475 47 P HA -0.091 nan 4.420 nan 0.000 0.227 47 P C 0.559 177.841 177.300 -0.030 0.000 1.161 47 P CA 0.858 63.946 63.100 -0.021 0.000 0.788 47 P CB 0.063 31.755 31.700 -0.014 0.000 0.822 48 K N 0.138 120.520 120.400 -0.031 0.000 2.684 48 K HA 0.247 4.567 4.320 -0.000 0.000 0.215 48 K C -0.406 176.149 176.600 -0.075 0.000 1.073 48 K CA -0.251 56.012 56.287 -0.040 0.000 1.197 48 K CB -0.043 32.444 32.500 -0.023 0.000 0.955 48 K HN -0.141 nan 8.250 nan 0.000 0.473 49 V N 2.194 122.054 119.914 -0.091 0.000 2.432 49 V HA 0.120 4.239 4.120 -0.000 0.000 0.271 49 V C -0.067 175.915 176.094 -0.186 0.000 1.046 49 V CA -0.446 61.766 62.300 -0.147 0.000 0.945 49 V CB 0.969 32.720 31.823 -0.121 0.000 0.992 49 V HN 0.376 nan 8.190 nan 0.000 0.471 50 E N 5.212 125.214 120.200 -0.331 0.000 2.277 50 E HA 0.633 4.982 4.350 -0.000 0.000 0.274 50 E C -0.674 175.743 176.600 -0.305 0.000 1.022 50 E CA -0.338 55.865 56.400 -0.327 0.000 0.853 50 E CB 1.054 30.517 29.700 -0.394 0.000 1.086 50 E HN 0.546 nan 8.360 nan 0.000 0.397 51 M N 1.653 121.195 119.600 -0.097 0.000 2.501 51 M HA 0.314 4.794 4.480 -0.000 0.000 0.293 51 M C -0.395 175.946 176.300 0.068 0.000 1.192 51 M CA -1.083 54.219 55.300 0.003 0.000 0.886 51 M CB 1.855 34.452 32.600 -0.006 0.000 1.710 51 M HN 0.602 nan 8.290 nan 0.000 0.457 52 S N 0.199 115.965 115.700 0.110 0.000 2.632 52 S HA 0.352 4.822 4.470 -0.000 0.000 0.267 52 S C -0.403 174.235 174.600 0.064 0.000 1.276 52 S CA -0.719 57.542 58.200 0.103 0.000 0.998 52 S CB 0.760 64.042 63.200 0.135 0.000 0.953 52 S HN 0.603 nan 8.310 nan 0.000 0.547 53 D N 1.257 121.683 120.400 0.044 0.000 2.382 53 D HA 0.117 4.757 4.640 -0.000 0.000 0.245 53 D C 0.145 176.447 176.300 0.002 0.000 1.120 53 D CA 0.101 54.115 54.000 0.023 0.000 0.890 53 D CB 0.515 41.325 40.800 0.016 0.000 1.201 53 D HN 0.644 nan 8.370 nan 0.000 0.433 54 M N 1.558 121.164 119.600 0.010 0.000 2.245 54 M HA 0.086 4.566 4.480 -0.000 0.000 0.344 54 M C 0.175 176.449 176.300 -0.042 0.000 1.170 54 M CA 0.631 55.930 55.300 -0.001 0.000 1.135 54 M CB 0.551 33.181 32.600 0.050 0.000 1.574 54 M HN 0.345 nan 8.290 nan 0.000 0.452 55 S N 3.297 118.852 115.700 -0.242 0.000 2.794 55 S HA 0.893 5.362 4.470 -0.000 0.000 0.299 55 S C -1.526 172.834 174.600 -0.400 0.000 1.179 55 S CA -0.849 57.125 58.200 -0.377 0.000 0.838 55 S CB 1.202 64.085 63.200 -0.527 0.000 1.206 55 S HN 0.667 nan 8.310 nan 0.000 0.523 56 F N -0.513 119.260 119.950 -0.295 0.000 2.645 56 F HA 0.844 5.370 4.527 -0.001 0.000 0.310 56 F C -0.271 175.579 175.800 0.083 0.000 1.102 56 F CA -0.916 56.956 58.000 -0.214 0.000 0.952 56 F CB 0.962 39.551 39.000 -0.686 0.000 1.326 56 F HN 0.425 nan 8.300 nan 0.000 0.456 57 S N 0.464 116.312 115.700 0.247 0.000 2.686 57 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 57 S C 1.052 175.576 174.600 -0.127 0.000 1.194 57 S CA -0.415 57.798 58.200 0.022 0.000 0.990 57 S CB 1.384 64.554 63.200 -0.050 0.000 1.029 57 S HN 0.861 nan 8.310 nan 0.000 0.560 58 K N 1.695 121.973 120.400 -0.203 0.000 2.127 58 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 58 K C 1.042 177.382 176.600 -0.435 0.000 1.047 58 K CA 2.138 58.236 56.287 -0.315 0.000 0.927 58 K CB -0.339 32.041 32.500 -0.200 0.000 0.716 58 K HN 0.683 nan 8.250 nan 0.000 0.450 59 D N -1.601 118.657 120.400 -0.236 0.000 2.323 59 D HA -0.121 4.519 4.640 -0.000 0.000 0.239 59 D C -0.198 176.100 176.300 -0.004 0.000 1.129 59 D CA 0.207 54.138 54.000 -0.115 0.000 0.865 59 D CB -0.578 40.208 40.800 -0.023 0.000 0.913 59 D HN 0.567 nan 8.370 nan 0.000 0.517 60 W N 0.162 121.438 121.300 -0.040 0.000 1.450 60 W HA -0.308 4.351 4.660 -0.001 0.000 0.235 60 W C 0.655 176.936 176.519 -0.397 0.000 0.963 60 W CA 0.779 57.983 57.345 -0.234 0.000 0.401 60 W CB -2.223 27.092 29.460 -0.242 0.000 1.965 60 W HN 0.217 nan 8.180 nan 0.000 1.331 61 S N 0.854 116.524 115.700 -0.050 0.000 2.580 61 S HA 0.582 5.052 4.470 -0.000 0.000 0.274 61 S C -0.291 174.162 174.600 -0.245 0.000 1.329 61 S CA -0.667 57.468 58.200 -0.107 0.000 1.036 61 S CB 0.809 64.002 63.200 -0.011 0.000 0.919 61 S HN 0.059 nan 8.310 nan 0.000 0.515 62 F N 1.532 121.299 119.950 -0.304 0.000 2.371 62 F HA 0.563 5.090 4.527 -0.001 0.000 0.329 62 F C 0.184 175.567 175.800 -0.696 0.000 1.107 62 F CA -0.605 57.084 58.000 -0.518 0.000 1.137 62 F CB 0.843 39.381 39.000 -0.770 0.000 1.214 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N 0.743 120.932 120.300 -0.184 0.000 2.513 63 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 63 Y C -1.646 174.358 175.900 0.174 0.000 1.055 63 Y CA -1.699 56.363 58.100 -0.063 0.000 1.020 63 Y CB 1.366 39.772 38.460 -0.090 0.000 1.301 63 Y HN 0.616 nan 8.280 nan 0.000 0.453 64 I N 3.782 124.550 120.570 0.331 0.000 2.752 64 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 64 I C -2.142 174.181 176.117 0.344 0.000 1.219 64 I CA -1.253 60.213 61.300 0.277 0.000 1.030 64 I CB 2.109 40.250 38.000 0.234 0.000 1.259 64 I HN 0.802 nan 8.210 nan 0.000 0.423 65 L N 7.605 129.029 121.223 0.335 0.000 2.280 65 L HA 0.819 5.158 4.340 -0.000 0.000 0.287 65 L C -0.429 176.565 176.870 0.205 0.000 1.023 65 L CA 0.013 55.047 54.840 0.323 0.000 0.819 65 L CB 1.150 43.389 42.059 0.301 0.000 1.212 65 L HN 0.654 nan 8.230 nan 0.000 0.420 66 A N 3.945 126.846 122.820 0.135 0.000 2.312 66 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 66 A C -1.176 176.441 177.584 0.054 0.000 1.158 66 A CA -0.263 51.801 52.037 0.045 0.000 0.821 66 A CB 0.517 19.502 19.000 -0.024 0.000 1.170 66 A HN 0.991 nan 8.150 nan 0.000 0.490 67 H N -1.718 117.300 119.070 -0.087 0.000 3.046 67 H HA 0.826 5.381 4.556 -0.001 0.000 0.361 67 H C -0.711 174.547 175.328 -0.117 0.000 1.235 67 H CA -0.204 55.760 56.048 -0.140 0.000 1.146 67 H CB 1.540 31.226 29.762 -0.127 0.000 1.859 67 H HN 0.635 nan 8.280 nan 0.000 0.548 68 T N 0.139 114.624 114.554 -0.115 0.000 2.865 68 T HA 0.327 4.677 4.350 -0.000 0.000 0.294 68 T C -1.131 173.565 174.700 -0.007 0.000 1.119 68 T CA -0.859 61.179 62.100 -0.103 0.000 1.007 68 T CB 1.576 70.373 68.868 -0.117 0.000 1.225 68 T HN 0.733 nan 8.240 nan 0.000 0.515 69 E N 1.291 121.515 120.200 0.040 0.000 2.283 69 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 69 E C -0.891 175.807 176.600 0.163 0.000 1.027 69 E CA -0.452 56.010 56.400 0.104 0.000 0.843 69 E CB 0.934 30.676 29.700 0.070 0.000 1.062 69 E HN 0.492 nan 8.360 nan 0.000 0.401 70 F N -1.128 118.724 119.950 -0.163 0.000 2.641 70 F HA 0.466 4.993 4.527 -0.001 0.000 0.308 70 F C -1.054 174.636 175.800 -0.183 0.000 1.105 70 F CA -0.965 56.902 58.000 -0.222 0.000 0.964 70 F CB 1.694 40.359 39.000 -0.558 0.000 1.294 70 F HN 0.063 nan 8.300 nan 0.000 0.442 71 T N 4.794 119.151 114.554 -0.327 0.000 2.853 71 T HA 0.360 4.709 4.350 -0.000 0.000 0.317 71 T C -2.630 171.866 174.700 -0.339 0.000 1.059 71 T CA -1.273 60.594 62.100 -0.388 0.000 0.954 71 T CB 0.848 69.637 68.868 -0.131 0.000 0.994 71 T HN 0.385 nan 8.240 nan 0.000 0.479 72 P HA 0.292 nan 4.420 nan 0.000 0.271 72 P C -0.469 176.886 177.300 0.092 0.000 1.218 72 P CA -0.161 62.869 63.100 -0.116 0.000 0.780 72 P CB 0.800 32.462 31.700 -0.063 0.000 0.901 73 T N 0.595 115.297 114.554 0.246 0.000 2.831 73 T HA 0.198 4.547 4.350 -0.000 0.000 0.287 73 T C 1.198 176.011 174.700 0.188 0.000 1.070 73 T CA -0.583 61.619 62.100 0.170 0.000 1.010 73 T CB 1.337 70.293 68.868 0.146 0.000 1.264 73 T HN 0.306 nan 8.240 nan 0.000 0.532 74 E N 0.540 120.814 120.200 0.123 0.000 2.085 74 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 74 E C 1.978 178.645 176.600 0.111 0.000 0.994 74 E CA 1.949 58.409 56.400 0.101 0.000 0.801 74 E CB -0.078 29.660 29.700 0.065 0.000 0.743 74 E HN 0.773 nan 8.360 nan 0.000 0.453 75 T N -1.773 112.848 114.554 0.112 0.000 3.018 75 T HA 0.014 4.364 4.350 -0.000 0.000 0.246 75 T C 0.645 175.407 174.700 0.104 0.000 1.026 75 T CA -0.292 61.862 62.100 0.091 0.000 1.081 75 T CB 0.046 68.950 68.868 0.061 0.000 0.970 75 T HN -0.163 nan 8.240 nan 0.000 0.475 76 D N 4.039 124.518 120.400 0.131 0.000 2.412 76 D HA 0.174 4.814 4.640 -0.000 0.000 0.257 76 D C 0.389 176.784 176.300 0.157 0.000 1.217 76 D CA 0.552 54.596 54.000 0.074 0.000 0.897 76 D CB 1.208 42.062 40.800 0.089 0.000 1.132 76 D HN 0.566 nan 8.370 nan 0.000 0.493 77 T N 0.602 115.193 114.554 0.062 0.000 2.867 77 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 77 T C -0.571 174.154 174.700 0.042 0.000 1.000 77 T CA -0.611 61.619 62.100 0.216 0.000 1.042 77 T CB 0.863 69.870 68.868 0.231 0.000 0.973 77 T HN 0.179 nan 8.240 nan 0.000 0.465 78 Y N 0.767 121.276 120.300 0.348 0.000 2.485 78 Y HA 0.739 5.289 4.550 -0.001 0.000 0.345 78 Y C 0.441 176.395 175.900 0.090 0.000 0.998 78 Y CA -0.728 57.477 58.100 0.176 0.000 1.059 78 Y CB 2.376 40.887 38.460 0.085 0.000 1.234 78 Y HN 1.192 nan 8.280 nan 0.000 0.461 79 A N 0.504 123.348 122.820 0.040 0.000 2.533 79 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 79 A C -1.888 175.623 177.584 -0.121 0.000 1.228 79 A CA -0.711 51.236 52.037 -0.150 0.000 0.689 79 A CB 1.307 19.912 19.000 -0.658 0.000 1.303 79 A HN 0.780 nan 8.150 nan 0.000 0.444 80 c N 0.484 119.002 118.600 -0.137 0.000 2.442 80 c HA 0.755 5.324 4.570 -0.000 0.000 0.335 80 c C -0.193 173.841 174.090 -0.092 0.000 1.134 80 c CA -0.427 55.846 56.329 -0.093 0.000 1.344 80 c CB -0.108 42.370 42.510 -0.055 0.000 1.956 80 c HN 0.869 nan 8.230 nan 0.000 0.438 81 R N 4.345 124.792 120.500 -0.088 0.000 2.407 81 R HA 0.810 5.150 4.340 -0.000 0.000 0.303 81 R C -1.415 174.850 176.300 -0.059 0.000 0.981 81 R CA -0.298 55.760 56.100 -0.070 0.000 0.905 81 R CB 1.328 31.588 30.300 -0.067 0.000 1.099 81 R HN 0.598 nan 8.270 nan 0.000 0.459 82 V N 4.610 124.495 119.914 -0.050 0.000 2.540 82 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 82 V C -0.586 175.486 176.094 -0.037 0.000 1.035 82 V CA -0.833 61.428 62.300 -0.065 0.000 0.873 82 V CB 1.955 33.723 31.823 -0.092 0.000 0.992 82 V HN 0.751 nan 8.190 nan 0.000 0.428 83 K N 2.960 123.338 120.400 -0.036 0.000 2.185 83 K HA 0.710 5.030 4.320 -0.000 0.000 0.269 83 K C -1.094 175.534 176.600 0.047 0.000 0.987 83 K CA -0.633 55.651 56.287 -0.004 0.000 0.865 83 K CB 1.078 33.567 32.500 -0.018 0.000 1.090 83 K HN 0.801 nan 8.250 nan 0.000 0.450 84 H N 0.850 119.877 119.070 -0.071 0.000 3.151 84 H HA 0.066 4.622 4.556 -0.000 0.000 0.333 84 H C -0.267 175.050 175.328 -0.018 0.000 1.093 84 H CA -0.456 55.551 56.048 -0.068 0.000 1.342 84 H CB 1.026 30.722 29.762 -0.109 0.000 1.983 84 H HN 0.655 nan 8.280 nan 0.000 0.503 85 D N 1.931 122.007 120.400 -0.540 0.000 2.239 85 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 85 D C 1.607 177.792 176.300 -0.191 0.000 0.993 85 D CA 1.896 55.702 54.000 -0.323 0.000 0.874 85 D CB -0.004 40.607 40.800 -0.315 0.000 0.922 85 D HN 0.513 nan 8.370 nan 0.000 0.464 86 S N -0.876 114.720 115.700 -0.174 0.000 2.660 86 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 86 S C 0.730 175.385 174.600 0.092 0.000 0.966 86 S CA -0.029 58.216 58.200 0.076 0.000 0.940 86 S CB -0.130 63.249 63.200 0.297 0.000 0.773 86 S HN 0.104 nan 8.310 nan 0.000 0.535 87 M N 0.246 119.879 119.600 0.055 0.000 2.255 87 M HA 0.468 4.948 4.480 -0.000 0.000 0.275 87 M C 0.700 177.017 176.300 0.028 0.000 1.050 87 M CA -0.362 54.973 55.300 0.058 0.000 0.978 87 M CB 2.091 34.741 32.600 0.084 0.000 1.761 87 M HN 0.082 nan 8.290 nan 0.000 0.479 88 A N 2.164 124.998 122.820 0.023 0.000 1.841 88 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 88 A C 0.687 178.279 177.584 0.014 0.000 1.199 88 A CA 1.420 53.465 52.037 0.013 0.000 0.621 88 A CB -0.058 18.950 19.000 0.015 0.000 0.835 88 A HN 0.730 nan 8.150 nan 0.000 0.445 89 E N 0.154 120.366 120.200 0.021 0.000 2.242 89 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 89 E C -2.566 174.049 176.600 0.024 0.000 1.002 89 E CA -2.532 53.880 56.400 0.020 0.000 0.841 89 E CB 0.015 29.729 29.700 0.024 0.000 1.109 89 E HN 0.134 nan 8.360 nan 0.000 0.394 90 P HA -0.037 nan 4.420 nan 0.000 0.265 90 P C -0.151 177.162 177.300 0.021 0.000 1.187 90 P CA 0.468 63.576 63.100 0.013 0.000 0.766 90 P CB 0.567 32.268 31.700 0.002 0.000 0.820 91 K N 1.602 122.012 120.400 0.018 0.000 2.118 91 K HA 0.471 4.791 4.320 -0.000 0.000 0.267 91 K C -0.627 175.979 176.600 0.010 0.000 0.991 91 K CA -0.223 56.080 56.287 0.027 0.000 0.916 91 K CB 0.766 33.283 32.500 0.029 0.000 1.041 91 K HN 0.386 nan 8.250 nan 0.000 0.455 92 T N 1.729 116.300 114.554 0.028 0.000 2.928 92 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 92 T C -1.188 173.534 174.700 0.036 0.000 1.000 92 T CA -0.641 61.446 62.100 -0.022 0.000 0.989 92 T CB 1.493 70.340 68.868 -0.034 0.000 1.005 92 T HN 0.209 nan 8.240 nan 0.000 0.442 93 V N 3.845 123.754 119.914 -0.007 0.000 2.444 93 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 93 V C -1.061 175.081 176.094 0.080 0.000 1.022 93 V CA -1.043 61.320 62.300 0.104 0.000 0.850 93 V CB 0.998 32.883 31.823 0.103 0.000 0.992 93 V HN 0.847 nan 8.190 nan 0.000 0.426 94 Y N 2.543 122.904 120.300 0.103 0.000 2.316 94 Y HA 0.256 4.807 4.550 0.001 0.000 0.331 94 Y C 0.303 176.319 175.900 0.194 0.000 1.083 94 Y CA -0.095 58.088 58.100 0.139 0.000 1.206 94 Y CB 0.872 39.389 38.460 0.096 0.000 1.195 94 Y HN 0.782 nan 8.280 nan 0.000 0.497 95 W N 5.367 126.767 121.300 0.168 0.000 2.231 95 W HA 0.096 4.757 4.660 0.003 0.000 0.341 95 W C -0.633 175.995 176.519 0.181 0.000 1.298 95 W CA -0.145 57.283 57.345 0.138 0.000 1.266 95 W CB 0.372 29.895 29.460 0.104 0.000 1.172 95 W HN 0.433 nan 8.180 nan 0.000 0.568 96 D N 5.264 125.362 120.400 -0.503 0.000 2.336 96 D HA 0.130 4.770 4.640 -0.000 0.000 0.248 96 D C 1.153 177.015 176.300 -0.730 0.000 1.326 96 D CA -0.504 53.153 54.000 -0.571 0.000 0.973 96 D CB 0.850 41.536 40.800 -0.189 0.000 1.255 96 D HN 0.604 nan 8.370 nan 0.000 0.558 97 R N 1.970 121.789 120.500 -1.134 0.000 2.117 97 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 97 R C 0.434 176.618 176.300 -0.193 0.000 1.143 97 R CA 1.664 57.402 56.100 -0.603 0.000 0.968 97 R CB -0.383 29.639 30.300 -0.463 0.000 0.863 97 R HN 0.173 nan 8.270 nan 0.000 0.444 98 D N 0.086 120.370 120.400 -0.194 0.000 2.312 98 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 98 D C 0.912 177.179 176.300 -0.054 0.000 0.964 98 D CA 0.901 54.849 54.000 -0.087 0.000 0.877 98 D CB 0.095 40.847 40.800 -0.081 0.000 0.924 98 D HN 0.211 nan 8.370 nan 0.000 0.515 99 M N 0.000 119.558 119.600 -0.070 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411