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 2clv_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 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.312 61.300 0.021 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 Q N 6.027 125.879 119.800 0.087 0.000 2.387 2 Q HA 0.551 4.891 4.340 -0.000 0.000 0.273 2 Q C -1.135 174.976 176.000 0.186 0.000 1.089 2 Q CA -1.044 54.858 55.803 0.166 0.000 0.824 2 Q CB 3.246 32.093 28.738 0.183 0.000 1.367 2 Q HN 0.401 nan 8.270 nan 0.000 0.443 3 K N 1.647 122.204 120.400 0.263 0.000 2.206 3 K HA 0.289 4.609 4.320 -0.000 0.000 0.264 3 K C -0.513 176.222 176.600 0.225 0.000 0.967 3 K CA -0.388 56.029 56.287 0.215 0.000 0.844 3 K CB 1.512 34.136 32.500 0.207 0.000 1.099 3 K HN 0.683 nan 8.250 nan 0.000 0.441 4 T N 1.036 115.685 114.554 0.159 0.000 2.794 4 T HA 0.265 4.615 4.350 -0.000 0.000 0.296 4 T C -2.174 172.569 174.700 0.071 0.000 0.949 4 T CA -1.812 60.362 62.100 0.123 0.000 1.101 4 T CB 0.697 69.627 68.868 0.103 0.000 0.905 4 T HN 0.279 nan 8.240 nan 0.000 0.516 5 P HA 0.090 nan 4.420 nan 0.000 0.265 5 P C -0.503 176.811 177.300 0.024 0.000 1.193 5 P CA -0.136 62.970 63.100 0.010 0.000 0.765 5 P CB 0.516 32.104 31.700 -0.188 0.000 0.823 6 Q N 2.407 122.233 119.800 0.044 0.000 2.230 6 Q HA 0.546 4.886 4.340 -0.000 0.000 0.253 6 Q C 0.057 176.064 176.000 0.012 0.000 0.919 6 Q CA -0.453 55.365 55.803 0.026 0.000 0.908 6 Q CB 1.579 30.330 28.738 0.022 0.000 1.245 6 Q HN 0.466 nan 8.270 nan 0.000 0.437 7 I N 1.447 122.037 120.570 0.034 0.000 2.582 7 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 7 I C -0.353 175.837 176.117 0.122 0.000 1.066 7 I CA -0.586 60.748 61.300 0.057 0.000 1.053 7 I CB 2.078 40.098 38.000 0.032 0.000 1.241 7 I HN 0.266 nan 8.210 nan 0.000 0.421 8 Q N 4.844 124.773 119.800 0.215 0.000 2.337 8 Q HA 0.635 4.974 4.340 -0.000 0.000 0.270 8 Q C -1.441 174.798 176.000 0.398 0.000 1.043 8 Q CA -0.859 55.134 55.803 0.317 0.000 0.794 8 Q CB 3.558 32.513 28.738 0.362 0.000 1.281 8 Q HN 0.393 nan 8.270 nan 0.000 0.446 9 V N 3.675 123.802 119.914 0.356 0.000 2.417 9 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 9 V C -1.015 175.349 176.094 0.449 0.000 1.024 9 V CA -0.667 61.782 62.300 0.249 0.000 0.861 9 V CB 0.411 32.341 31.823 0.178 0.000 0.985 9 V HN 0.762 nan 8.190 nan 0.000 0.436 10 Y N 1.627 121.984 120.300 0.095 0.000 2.620 10 Y HA 0.694 5.244 4.550 -0.001 0.000 0.331 10 Y C -0.315 175.554 175.900 -0.052 0.000 1.173 10 Y CA -1.145 57.063 58.100 0.180 0.000 1.076 10 Y CB 0.907 39.466 38.460 0.164 0.000 1.336 10 Y HN 0.557 nan 8.280 nan 0.000 0.459 11 S N 1.718 117.524 115.700 0.177 0.000 2.610 11 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 11 S C 0.845 175.503 174.600 0.097 0.000 1.274 11 S CA -0.474 57.745 58.200 0.032 0.000 1.023 11 S CB 2.022 65.375 63.200 0.256 0.000 0.962 11 S HN 1.024 nan 8.310 nan 0.000 0.523 12 R N 0.828 121.289 120.500 -0.066 0.000 2.081 12 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 12 R C 0.086 176.202 176.300 -0.308 0.000 1.131 12 R CA 1.186 57.155 56.100 -0.218 0.000 0.960 12 R CB -0.120 29.934 30.300 -0.411 0.000 0.856 12 R HN 0.780 nan 8.270 nan 0.000 0.436 13 H N -0.455 118.670 119.070 0.092 0.000 2.621 13 H HA 0.339 4.895 4.556 -0.000 0.000 0.360 13 H C -2.353 173.046 175.328 0.120 0.000 1.163 13 H CA -2.927 53.169 56.048 0.081 0.000 1.194 13 H CB 1.271 31.058 29.762 0.042 0.000 1.649 13 H HN 0.004 nan 8.280 nan 0.000 0.532 14 P HA -0.026 nan 4.420 nan 0.000 0.261 14 P C -2.372 175.044 177.300 0.192 0.000 1.173 14 P CA -0.521 62.694 63.100 0.190 0.000 0.760 14 P CB -0.211 31.566 31.700 0.129 0.000 0.783 15 P HA 0.248 nan 4.420 nan 0.000 0.285 15 P C -0.772 176.607 177.300 0.133 0.000 1.259 15 P CA -0.074 63.163 63.100 0.227 0.000 0.794 15 P CB 1.105 33.092 31.700 0.478 0.000 0.940 16 E N 1.934 122.172 120.200 0.063 0.000 2.224 16 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 16 E C -0.459 176.149 176.600 0.014 0.000 0.878 16 E CA -0.946 55.476 56.400 0.037 0.000 0.759 16 E CB 1.104 30.812 29.700 0.013 0.000 1.164 16 E HN 0.347 nan 8.360 nan 0.000 0.414 17 N N 1.273 119.994 118.700 0.034 0.000 2.356 17 N HA 0.020 4.760 4.740 -0.000 0.000 0.252 17 N C 1.089 176.598 175.510 -0.002 0.000 1.241 17 N CA 1.475 54.542 53.050 0.028 0.000 0.861 17 N CB 0.929 39.444 38.487 0.047 0.000 1.075 17 N HN 0.938 nan 8.380 nan 0.000 0.461 18 G N 1.194 109.983 108.800 -0.019 0.000 2.225 18 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.254 18 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.254 18 G C -0.132 174.736 174.900 -0.052 0.000 0.988 18 G CA 0.086 45.170 45.100 -0.027 0.000 0.625 18 G HN 0.549 nan 8.290 nan 0.000 0.527 19 K N 1.451 121.804 120.400 -0.077 0.000 2.265 19 K HA 0.455 4.775 4.320 -0.000 0.000 0.267 19 K C -2.710 173.802 176.600 -0.146 0.000 0.994 19 K CA -1.944 54.290 56.287 -0.088 0.000 0.860 19 K CB 2.140 34.601 32.500 -0.065 0.000 1.099 19 K HN 0.003 nan 8.250 nan 0.000 0.448 20 P HA -0.018 nan 4.420 nan 0.000 0.265 20 P C -0.514 176.715 177.300 -0.119 0.000 1.187 20 P CA 0.258 63.279 63.100 -0.131 0.000 0.766 20 P CB 0.493 32.156 31.700 -0.062 0.000 0.820 21 N N 1.513 120.128 118.700 -0.141 0.000 3.277 21 N HA 0.435 5.175 4.740 -0.000 0.000 0.278 21 N C -1.918 173.669 175.510 0.127 0.000 1.544 21 N CA -0.387 52.652 53.050 -0.019 0.000 0.869 21 N CB 1.203 39.582 38.487 -0.180 0.000 1.584 21 N HN 0.004 nan 8.380 nan 0.000 0.564 22 I N 1.915 122.599 120.570 0.190 0.000 2.498 22 I HA 0.413 4.582 4.170 -0.000 0.000 0.290 22 I C -0.604 175.492 176.117 -0.034 0.000 1.032 22 I CA -0.633 60.735 61.300 0.113 0.000 1.073 22 I CB 1.312 39.304 38.000 -0.013 0.000 1.251 22 I HN 0.434 nan 8.210 nan 0.000 0.426 23 L N 7.204 128.195 121.223 -0.386 0.000 2.282 23 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 23 L C -0.298 176.244 176.870 -0.546 0.000 1.033 23 L CA 0.052 54.384 54.840 -0.847 0.000 0.807 23 L CB 0.622 41.698 42.059 -1.640 0.000 1.209 23 L HN 0.441 nan 8.230 nan 0.000 0.423 24 N N 3.231 121.552 118.700 -0.633 0.000 2.405 24 N HA 0.382 5.122 4.740 -0.000 0.000 0.299 24 N C -1.309 173.905 175.510 -0.493 0.000 1.075 24 N CA -0.325 52.371 53.050 -0.590 0.000 0.884 24 N CB 1.869 39.748 38.487 -1.014 0.000 1.194 24 N HN 0.601 nan 8.380 nan 0.000 0.491 25 c N 3.813 122.281 118.600 -0.220 0.000 2.386 25 c HA 0.381 4.951 4.570 -0.000 0.000 0.318 25 c C -0.966 173.196 174.090 0.120 0.000 1.128 25 c CA -0.773 55.521 56.329 -0.058 0.000 1.438 25 c CB -1.474 40.994 42.510 -0.069 0.000 1.987 25 c HN 0.636 nan 8.230 nan 0.000 0.426 26 Y N 5.797 126.155 120.300 0.096 0.000 2.367 26 Y HA 0.637 5.187 4.550 -0.000 0.000 0.342 26 Y C -0.485 175.523 175.900 0.179 0.000 0.979 26 Y CA -0.475 57.742 58.100 0.196 0.000 1.161 26 Y CB 1.098 39.771 38.460 0.354 0.000 1.155 26 Y HN 0.526 nan 8.280 nan 0.000 0.503 27 V N 6.608 126.507 119.914 -0.025 0.000 2.409 27 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 27 V C -0.124 176.006 176.094 0.059 0.000 1.020 27 V CA -0.442 61.840 62.300 -0.029 0.000 0.848 27 V CB 1.396 33.188 31.823 -0.051 0.000 0.990 27 V HN 0.877 nan 8.190 nan 0.000 0.430 28 T N 0.887 115.457 114.554 0.027 0.000 2.864 28 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 28 T C -0.370 174.436 174.700 0.176 0.000 1.082 28 T CA -0.597 61.530 62.100 0.045 0.000 1.009 28 T CB 1.964 70.695 68.868 -0.228 0.000 1.234 28 T HN 0.426 nan 8.240 nan 0.000 0.526 29 Q N -0.639 119.197 119.800 0.060 0.000 2.502 29 Q HA -0.135 4.205 4.340 -0.000 0.000 0.273 29 Q C -0.620 175.464 176.000 0.140 0.000 1.127 29 Q CA 0.759 56.601 55.803 0.066 0.000 0.952 29 Q CB -2.643 26.128 28.738 0.055 0.000 1.333 29 Q HN 0.827 nan 8.270 nan 0.000 0.494 30 F N -1.773 118.207 119.950 0.049 0.000 2.522 30 F HA 0.871 5.398 4.527 -0.000 0.000 0.324 30 F C -0.043 175.898 175.800 0.234 0.000 1.077 30 F CA -1.077 56.900 58.000 -0.039 0.000 0.944 30 F CB 1.745 40.483 39.000 -0.435 0.000 1.175 30 F HN 0.035 nan 8.300 nan 0.000 0.468 31 H N 2.393 121.684 119.070 0.368 0.000 3.137 31 H HA 0.332 4.888 4.556 -0.000 0.000 0.336 31 H C -3.137 172.475 175.328 0.474 0.000 1.055 31 H CA -1.602 54.700 56.048 0.423 0.000 1.349 31 H CB 3.134 33.071 29.762 0.292 0.000 1.939 31 H HN 0.527 nan 8.280 nan 0.000 0.487 32 P HA 0.140 nan 4.420 nan 0.000 0.274 32 P C -2.238 175.108 177.300 0.077 0.000 1.256 32 P CA -1.176 62.032 63.100 0.182 0.000 0.795 32 P CB 0.969 32.745 31.700 0.126 0.000 1.038 33 P HA -0.106 nan 4.420 nan 0.000 0.229 33 P C 0.703 177.959 177.300 -0.074 0.000 1.160 33 P CA 1.091 63.795 63.100 -0.660 0.000 0.777 33 P CB -0.265 30.555 31.700 -1.466 0.000 0.814 34 H N 0.928 119.953 119.070 -0.075 0.000 2.929 34 H HA 0.306 4.862 4.556 -0.000 0.000 0.317 34 H C -0.595 174.760 175.328 0.046 0.000 1.031 34 H CA 0.349 56.376 56.048 -0.035 0.000 1.466 34 H CB 0.134 29.855 29.762 -0.068 0.000 1.482 34 H HN 0.030 nan 8.280 nan 0.000 0.561 35 I N 4.237 124.443 120.570 -0.608 0.000 2.918 35 I HA 0.188 4.358 4.170 -0.000 0.000 0.301 35 I C -1.334 174.486 176.117 -0.495 0.000 1.312 35 I CA -0.605 60.414 61.300 -0.469 0.000 1.007 35 I CB 2.436 40.128 38.000 -0.513 0.000 1.281 35 I HN 0.642 nan 8.210 nan 0.000 0.440 36 E N 6.868 126.867 120.200 -0.336 0.000 2.191 36 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 36 E C -1.399 175.097 176.600 -0.173 0.000 0.881 36 E CA -0.487 55.779 56.400 -0.223 0.000 0.757 36 E CB 2.520 32.131 29.700 -0.147 0.000 1.147 36 E HN 0.352 nan 8.360 nan 0.000 0.414 37 I N 2.573 123.054 120.570 -0.149 0.000 2.466 37 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 37 I C -0.409 175.647 176.117 -0.101 0.000 1.026 37 I CA -0.586 60.636 61.300 -0.129 0.000 1.078 37 I CB 1.759 39.680 38.000 -0.131 0.000 1.249 37 I HN 0.334 nan 8.210 nan 0.000 0.429 38 Q N 6.046 125.790 119.800 -0.093 0.000 2.377 38 Q HA 0.676 5.016 4.340 -0.000 0.000 0.271 38 Q C -1.176 174.772 176.000 -0.087 0.000 1.077 38 Q CA -0.866 54.888 55.803 -0.081 0.000 0.820 38 Q CB 3.370 32.067 28.738 -0.068 0.000 1.347 38 Q HN 0.541 nan 8.270 nan 0.000 0.444 39 M N 2.718 122.269 119.600 -0.081 0.000 2.436 39 M HA 0.546 5.026 4.480 -0.000 0.000 0.331 39 M C -1.113 175.157 176.300 -0.051 0.000 1.135 39 M CA -0.620 54.633 55.300 -0.079 0.000 0.987 39 M CB 1.335 33.877 32.600 -0.098 0.000 1.687 39 M HN 0.361 nan 8.290 nan 0.000 0.445 40 L N 2.314 123.511 121.223 -0.043 0.000 2.386 40 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 40 L C -0.543 176.295 176.870 -0.052 0.000 0.993 40 L CA -0.708 54.106 54.840 -0.045 0.000 0.819 40 L CB 2.115 44.132 42.059 -0.070 0.000 1.294 40 L HN 0.615 nan 8.230 nan 0.000 0.414 41 K N 2.948 123.288 120.400 -0.101 0.000 2.358 41 K HA 0.317 4.636 4.320 -0.000 0.000 0.260 41 K C -0.356 176.132 176.600 -0.186 0.000 0.956 41 K CA -0.493 55.618 56.287 -0.293 0.000 0.834 41 K CB 0.811 33.159 32.500 -0.253 0.000 1.102 41 K HN 0.676 nan 8.250 nan 0.000 0.431 42 N N 3.095 121.683 118.700 -0.187 0.000 2.710 42 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 42 N C 0.562 176.062 175.510 -0.017 0.000 1.059 42 N CA 1.562 54.570 53.050 -0.069 0.000 0.720 42 N CB -1.219 37.225 38.487 -0.072 0.000 0.983 42 N HN 1.106 nan 8.380 nan 0.000 0.544 43 G N -1.642 107.160 108.800 0.003 0.000 2.195 43 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 43 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 43 G C -0.038 174.859 174.900 -0.005 0.000 0.984 43 G CA 0.680 45.792 45.100 0.021 0.000 0.633 43 G HN 0.493 nan 8.290 nan 0.000 0.525 44 K N 0.645 121.032 120.400 -0.022 0.000 2.164 44 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 44 K C 0.229 176.814 176.600 -0.025 0.000 0.951 44 K CA -0.828 55.447 56.287 -0.020 0.000 0.844 44 K CB 1.954 34.444 32.500 -0.017 0.000 1.099 44 K HN 0.164 nan 8.250 nan 0.000 0.435 45 K N 3.126 123.512 120.400 -0.022 0.000 2.511 45 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 45 K C -0.374 176.216 176.600 -0.018 0.000 1.008 45 K CA 0.104 56.376 56.287 -0.025 0.000 1.050 45 K CB 0.267 32.752 32.500 -0.025 0.000 0.889 45 K HN 0.472 nan 8.250 nan 0.000 0.484 46 I N 8.257 128.817 120.570 -0.017 0.000 2.416 46 I HA 0.071 4.241 4.170 -0.000 0.000 0.288 46 I C -1.087 175.020 176.117 -0.018 0.000 1.051 46 I CA -1.836 59.462 61.300 -0.005 0.000 1.375 46 I CB 1.321 39.325 38.000 0.007 0.000 1.407 46 I HN 0.707 nan 8.210 nan 0.000 0.516 47 P HA -0.088 nan 4.420 nan 0.000 0.215 47 P C -0.076 177.207 177.300 -0.028 0.000 1.157 47 P CA 1.221 64.311 63.100 -0.018 0.000 0.856 47 P CB 0.227 31.921 31.700 -0.009 0.000 0.786 48 K N 1.050 121.434 120.400 -0.027 0.000 2.296 48 K HA 0.413 4.733 4.320 -0.000 0.000 0.257 48 K C -0.691 175.867 176.600 -0.070 0.000 1.088 48 K CA -0.585 55.678 56.287 -0.041 0.000 0.980 48 K CB 1.114 33.599 32.500 -0.026 0.000 1.430 48 K HN -0.050 nan 8.250 nan 0.000 0.441 49 V N 2.579 122.435 119.914 -0.096 0.000 2.409 49 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 49 V C 0.272 176.244 176.094 -0.204 0.000 1.020 49 V CA -0.883 61.327 62.300 -0.151 0.000 0.848 49 V CB 1.728 33.474 31.823 -0.128 0.000 0.990 49 V HN 0.547 nan 8.190 nan 0.000 0.430 50 E N 4.547 124.530 120.200 -0.361 0.000 2.319 50 E HA 0.551 4.900 4.350 -0.000 0.000 0.268 50 E C -0.780 175.553 176.600 -0.445 0.000 1.050 50 E CA -0.596 55.544 56.400 -0.435 0.000 0.878 50 E CB 1.247 30.605 29.700 -0.570 0.000 1.066 50 E HN 0.427 nan 8.360 nan 0.000 0.406 51 M N 1.873 121.352 119.600 -0.200 0.000 2.326 51 M HA 0.207 4.687 4.480 -0.000 0.000 0.306 51 M C -0.178 176.148 176.300 0.045 0.000 1.054 51 M CA -0.747 54.517 55.300 -0.061 0.000 0.922 51 M CB 1.642 34.217 32.600 -0.042 0.000 1.632 51 M HN 0.553 nan 8.290 nan 0.000 0.436 52 S N 1.622 117.401 115.700 0.131 0.000 2.589 52 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 52 S C -0.067 174.581 174.600 0.081 0.000 1.342 52 S CA -0.477 57.803 58.200 0.133 0.000 1.005 52 S CB 0.636 63.933 63.200 0.162 0.000 0.909 52 S HN 0.614 nan 8.310 nan 0.000 0.555 53 D N 0.865 121.302 120.400 0.062 0.000 2.382 53 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 53 D C 0.081 176.398 176.300 0.028 0.000 1.146 53 D CA 0.236 54.261 54.000 0.041 0.000 0.897 53 D CB 0.475 41.294 40.800 0.032 0.000 1.197 53 D HN 0.622 nan 8.370 nan 0.000 0.432 54 M N 0.982 120.601 119.600 0.032 0.000 2.235 54 M HA 0.148 4.628 4.480 -0.000 0.000 0.351 54 M C -0.476 175.802 176.300 -0.037 0.000 1.178 54 M CA 0.247 55.561 55.300 0.024 0.000 1.143 54 M CB 0.596 33.252 32.600 0.094 0.000 1.530 54 M HN 0.185 nan 8.290 nan 0.000 0.461 55 S N 3.056 118.586 115.700 -0.283 0.000 2.709 55 S HA 0.818 5.288 4.470 -0.000 0.000 0.302 55 S C -1.219 173.141 174.600 -0.400 0.000 1.127 55 S CA -0.695 57.252 58.200 -0.423 0.000 0.905 55 S CB 1.662 64.418 63.200 -0.740 0.000 1.151 55 S HN 0.637 nan 8.310 nan 0.000 0.510 56 F N -0.832 118.907 119.950 -0.351 0.000 2.603 56 F HA 0.900 5.427 4.527 0.000 0.000 0.317 56 F C -0.322 175.476 175.800 -0.003 0.000 1.066 56 F CA -0.771 57.033 58.000 -0.326 0.000 0.941 56 F CB 0.870 39.388 39.000 -0.802 0.000 1.291 56 F HN 0.421 nan 8.300 nan 0.000 0.472 57 S N 0.331 116.149 115.700 0.197 0.000 2.758 57 S HA 0.293 4.763 4.470 -0.000 0.000 0.292 57 S C 0.797 175.356 174.600 -0.068 0.000 1.131 57 S CA -0.661 57.562 58.200 0.038 0.000 0.997 57 S CB 1.589 64.793 63.200 0.007 0.000 1.111 57 S HN 0.808 nan 8.310 nan 0.000 0.552 58 K N 0.785 121.066 120.400 -0.199 0.000 2.280 58 K HA -0.120 4.199 4.320 -0.000 0.000 0.202 58 K C 0.500 176.761 176.600 -0.565 0.000 1.047 58 K CA 1.652 57.712 56.287 -0.378 0.000 0.942 58 K CB -0.422 31.907 32.500 -0.285 0.000 0.739 58 K HN 0.586 nan 8.250 nan 0.000 0.457 59 D N -0.611 119.591 120.400 -0.328 0.000 2.349 59 D HA -0.151 4.488 4.640 -0.000 0.000 0.224 59 D C -0.041 176.178 176.300 -0.135 0.000 1.029 59 D CA 0.075 53.913 54.000 -0.270 0.000 0.879 59 D CB -0.472 40.275 40.800 -0.089 0.000 0.906 59 D HN 0.602 nan 8.370 nan 0.000 0.528 60 W N -0.139 121.184 121.300 0.037 0.000 1.128 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.234 60 W C 0.500 176.925 176.519 -0.157 0.000 0.970 60 W CA 0.408 57.707 57.345 -0.076 0.000 0.378 60 W CB -2.256 27.133 29.460 -0.118 0.000 1.973 60 W HN 0.184 nan 8.180 nan 0.000 1.173 61 S N 1.030 116.794 115.700 0.106 0.000 2.576 61 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 61 S C -0.252 174.224 174.600 -0.207 0.000 1.339 61 S CA -0.479 57.736 58.200 0.025 0.000 1.039 61 S CB 0.819 64.053 63.200 0.057 0.000 0.902 61 S HN 0.075 nan 8.310 nan 0.000 0.516 62 F N 1.510 121.231 119.950 -0.381 0.000 2.378 62 F HA 0.601 5.127 4.527 -0.000 0.000 0.325 62 F C 0.197 175.602 175.800 -0.659 0.000 1.097 62 F CA -0.568 57.077 58.000 -0.593 0.000 1.079 62 F CB 0.990 39.449 39.000 -0.903 0.000 1.240 62 F HN 0.777 nan 8.300 nan 0.000 0.519 63 Y N 0.340 120.546 120.300 -0.157 0.000 2.571 63 Y HA 0.816 5.365 4.550 -0.001 0.000 0.341 63 Y C -1.656 174.379 175.900 0.224 0.000 1.076 63 Y CA -1.696 56.418 58.100 0.023 0.000 1.029 63 Y CB 1.457 39.901 38.460 -0.027 0.000 1.308 63 Y HN 0.625 nan 8.280 nan 0.000 0.461 64 I N 2.852 123.669 120.570 0.412 0.000 2.908 64 I HA 0.510 4.680 4.170 -0.000 0.000 0.300 64 I C -2.237 174.104 176.117 0.375 0.000 1.385 64 I CA -1.185 60.308 61.300 0.321 0.000 1.004 64 I CB 2.352 40.510 38.000 0.262 0.000 1.309 64 I HN 0.807 nan 8.210 nan 0.000 0.449 65 L N 6.625 128.050 121.223 0.337 0.000 2.319 65 L HA 0.824 5.164 4.340 -0.000 0.000 0.281 65 L C -0.521 176.489 176.870 0.233 0.000 1.005 65 L CA -0.040 54.998 54.840 0.328 0.000 0.828 65 L CB 1.293 43.528 42.059 0.292 0.000 1.227 65 L HN 0.621 nan 8.230 nan 0.000 0.415 66 A N 3.948 126.853 122.820 0.141 0.000 2.306 66 A HA 0.758 5.078 4.320 -0.000 0.000 0.314 66 A C -1.025 176.585 177.584 0.043 0.000 1.164 66 A CA -0.181 51.873 52.037 0.029 0.000 0.822 66 A CB 0.202 19.175 19.000 -0.044 0.000 1.130 66 A HN 0.985 nan 8.150 nan 0.000 0.496 67 H N -1.497 117.511 119.070 -0.103 0.000 3.016 67 H HA 0.860 5.416 4.556 -0.000 0.000 0.362 67 H C -0.714 174.535 175.328 -0.132 0.000 1.233 67 H CA -0.369 55.587 56.048 -0.154 0.000 1.124 67 H CB 1.752 31.429 29.762 -0.141 0.000 1.850 67 H HN 0.602 nan 8.280 nan 0.000 0.549 68 T N 0.183 114.689 114.554 -0.080 0.000 2.889 68 T HA 0.233 4.582 4.350 -0.000 0.000 0.315 68 T C -1.402 173.287 174.700 -0.018 0.000 1.291 68 T CA -0.879 61.170 62.100 -0.085 0.000 1.028 68 T CB 1.500 70.296 68.868 -0.120 0.000 1.235 68 T HN 0.732 nan 8.240 nan 0.000 0.491 69 E N 2.449 122.673 120.200 0.041 0.000 2.338 69 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 69 E C -0.783 175.924 176.600 0.177 0.000 1.029 69 E CA -0.346 56.115 56.400 0.102 0.000 0.872 69 E CB 0.743 30.485 29.700 0.069 0.000 1.015 69 E HN 0.452 nan 8.360 nan 0.000 0.417 70 F N -1.344 118.527 119.950 -0.132 0.000 2.693 70 F HA 0.435 4.961 4.527 -0.000 0.000 0.309 70 F C -1.298 174.433 175.800 -0.115 0.000 1.129 70 F CA -1.215 56.697 58.000 -0.148 0.000 0.948 70 F CB 1.258 40.033 39.000 -0.375 0.000 1.315 70 F HN 0.065 nan 8.300 nan 0.000 0.447 71 T N 4.521 118.895 114.554 -0.301 0.000 2.893 71 T HA 0.468 4.818 4.350 -0.000 0.000 0.324 71 T C -2.767 171.734 174.700 -0.330 0.000 1.082 71 T CA -1.104 60.763 62.100 -0.388 0.000 0.983 71 T CB 1.114 69.901 68.868 -0.134 0.000 1.005 71 T HN 0.461 nan 8.240 nan 0.000 0.475 72 P HA 0.288 nan 4.420 nan 0.000 0.272 72 P C -0.149 177.210 177.300 0.097 0.000 1.223 72 P CA -0.208 62.852 63.100 -0.068 0.000 0.784 72 P CB 0.665 32.383 31.700 0.031 0.000 0.923 73 T N -3.326 111.369 114.554 0.235 0.000 2.864 73 T HA 0.257 4.607 4.350 -0.000 0.000 0.289 73 T C 1.015 175.822 174.700 0.178 0.000 1.082 73 T CA -0.692 61.505 62.100 0.162 0.000 1.009 73 T CB 1.639 70.590 68.868 0.137 0.000 1.234 73 T HN 0.408 nan 8.240 nan 0.000 0.526 74 E N 0.026 120.294 120.200 0.114 0.000 2.118 74 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 74 E C 1.637 178.297 176.600 0.100 0.000 0.992 74 E CA 2.037 58.492 56.400 0.092 0.000 0.804 74 E CB -0.112 29.622 29.700 0.057 0.000 0.741 74 E HN 0.849 nan 8.360 nan 0.000 0.458 75 T N -2.369 112.248 114.554 0.106 0.000 2.971 75 T HA 0.072 4.421 4.350 -0.000 0.000 0.252 75 T C 0.377 175.141 174.700 0.107 0.000 1.022 75 T CA -0.449 61.703 62.100 0.087 0.000 0.980 75 T CB 0.165 69.066 68.868 0.054 0.000 1.044 75 T HN -0.136 nan 8.240 nan 0.000 0.501 76 D N 3.096 123.587 120.400 0.152 0.000 2.455 76 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 76 D C -0.261 176.132 176.300 0.155 0.000 1.138 76 D CA 0.676 54.742 54.000 0.111 0.000 0.877 76 D CB 1.191 42.081 40.800 0.150 0.000 1.187 76 D HN 0.211 nan 8.370 nan 0.000 0.451 77 T N 2.603 117.157 114.554 0.000 0.000 2.795 77 T HA 0.389 4.739 4.350 -0.000 0.000 0.282 77 T C -0.459 174.205 174.700 -0.060 0.000 0.980 77 T CA -0.394 61.779 62.100 0.123 0.000 1.012 77 T CB 0.456 69.403 68.868 0.132 0.000 0.936 77 T HN 0.122 nan 8.240 nan 0.000 0.457 78 Y N 0.929 121.432 120.300 0.338 0.000 2.446 78 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 78 Y C 0.221 176.194 175.900 0.122 0.000 0.984 78 Y CA -0.888 57.316 58.100 0.172 0.000 1.058 78 Y CB 1.957 40.437 38.460 0.033 0.000 1.220 78 Y HN 0.839 nan 8.280 nan 0.000 0.455 79 A N 0.831 123.681 122.820 0.050 0.000 2.593 79 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 79 A C -1.813 175.679 177.584 -0.154 0.000 1.126 79 A CA -0.742 51.173 52.037 -0.203 0.000 0.695 79 A CB 1.311 19.866 19.000 -0.742 0.000 1.290 79 A HN 0.824 nan 8.150 nan 0.000 0.414 80 c N 0.612 119.108 118.600 -0.174 0.000 2.396 80 c HA 0.835 5.405 4.570 -0.000 0.000 0.321 80 c C -0.115 173.891 174.090 -0.140 0.000 1.233 80 c CA -0.455 55.797 56.329 -0.129 0.000 1.440 80 c CB 0.422 42.880 42.510 -0.087 0.000 2.110 80 c HN 0.923 nan 8.230 nan 0.000 0.473 81 R N 4.412 124.840 120.500 -0.121 0.000 2.445 81 R HA 0.808 5.147 4.340 -0.000 0.000 0.308 81 R C -1.713 174.531 176.300 -0.093 0.000 0.961 81 R CA -0.351 55.687 56.100 -0.103 0.000 0.862 81 R CB 1.481 31.726 30.300 -0.092 0.000 1.144 81 R HN 0.628 nan 8.270 nan 0.000 0.447 82 V N 4.700 124.562 119.914 -0.085 0.000 2.531 82 V HA 0.347 4.466 4.120 -0.000 0.000 0.301 82 V C -0.622 175.429 176.094 -0.073 0.000 1.034 82 V CA -0.802 61.435 62.300 -0.105 0.000 0.865 82 V CB 1.743 33.487 31.823 -0.133 0.000 0.995 82 V HN 0.696 nan 8.190 nan 0.000 0.424 83 K N 4.577 124.931 120.400 -0.078 0.000 2.293 83 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 83 K C -1.073 175.523 176.600 -0.008 0.000 1.010 83 K CA -0.502 55.763 56.287 -0.036 0.000 0.875 83 K CB 0.718 33.196 32.500 -0.038 0.000 1.106 83 K HN 0.920 nan 8.250 nan 0.000 0.450 84 H N 3.002 122.023 119.070 -0.081 0.000 2.930 84 H HA 0.117 4.672 4.556 -0.000 0.000 0.371 84 H C -0.376 174.956 175.328 0.007 0.000 1.169 84 H CA -0.517 55.495 56.048 -0.060 0.000 1.157 84 H CB 2.106 31.811 29.762 -0.095 0.000 1.789 84 H HN 0.708 nan 8.280 nan 0.000 0.547 85 D N 1.704 121.821 120.400 -0.472 0.000 2.265 85 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 85 D C 1.884 178.131 176.300 -0.089 0.000 0.977 85 D CA 1.575 55.432 54.000 -0.239 0.000 0.871 85 D CB 0.089 40.746 40.800 -0.238 0.000 0.925 85 D HN 0.554 nan 8.370 nan 0.000 0.485 86 S N -0.993 114.723 115.700 0.028 0.000 2.515 86 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 86 S C 0.902 175.579 174.600 0.127 0.000 0.987 86 S CA 0.214 58.520 58.200 0.177 0.000 0.936 86 S CB -0.067 63.358 63.200 0.374 0.000 0.766 86 S HN 0.107 nan 8.310 nan 0.000 0.528 87 M N 0.487 120.150 119.600 0.105 0.000 2.383 87 M HA 0.596 5.076 4.480 -0.000 0.000 0.325 87 M C 0.962 177.285 176.300 0.039 0.000 1.092 87 M CA -0.384 54.959 55.300 0.071 0.000 0.961 87 M CB 2.062 34.706 32.600 0.074 0.000 1.672 87 M HN 0.094 nan 8.290 nan 0.000 0.438 88 A N 2.105 124.944 122.820 0.032 0.000 2.015 88 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 88 A C 0.562 178.156 177.584 0.017 0.000 1.163 88 A CA 1.334 53.384 52.037 0.020 0.000 0.646 88 A CB 0.040 19.052 19.000 0.020 0.000 0.806 88 A HN 0.845 nan 8.150 nan 0.000 0.448 89 E N -1.059 119.153 120.200 0.020 0.000 2.367 89 E HA 0.410 4.759 4.350 -0.000 0.000 0.273 89 E C -2.916 173.694 176.600 0.015 0.000 0.903 89 E CA -2.455 53.955 56.400 0.016 0.000 0.764 89 E CB 1.685 31.396 29.700 0.017 0.000 1.252 89 E HN -0.023 nan 8.360 nan 0.000 0.446 90 P HA 0.022 nan 4.420 nan 0.000 0.266 90 P C -0.981 176.319 177.300 -0.000 0.000 1.195 90 P CA -0.096 63.003 63.100 -0.003 0.000 0.768 90 P CB 0.423 32.115 31.700 -0.013 0.000 0.838 91 K N 1.927 122.322 120.400 -0.008 0.000 2.211 91 K HA 0.392 4.712 4.320 -0.000 0.000 0.275 91 K C -0.845 175.739 176.600 -0.027 0.000 1.024 91 K CA -0.128 56.157 56.287 -0.003 0.000 0.887 91 K CB 0.130 32.631 32.500 0.003 0.000 1.084 91 K HN 0.291 nan 8.250 nan 0.000 0.463 92 T N 3.842 118.384 114.554 -0.021 0.000 2.756 92 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 92 T C -0.842 173.807 174.700 -0.085 0.000 0.985 92 T CA -0.667 61.377 62.100 -0.093 0.000 0.955 92 T CB 0.890 69.696 68.868 -0.104 0.000 0.930 92 T HN 0.266 nan 8.240 nan 0.000 0.451 93 V N 4.423 124.259 119.914 -0.130 0.000 2.417 93 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 93 V C -0.837 175.189 176.094 -0.113 0.000 1.024 93 V CA -1.017 61.266 62.300 -0.029 0.000 0.861 93 V CB 0.830 32.674 31.823 0.036 0.000 0.985 93 V HN 0.784 nan 8.190 nan 0.000 0.436 94 Y N 2.248 122.613 120.300 0.108 0.000 2.310 94 Y HA 0.302 4.852 4.550 -0.000 0.000 0.326 94 Y C 0.081 176.115 175.900 0.223 0.000 1.151 94 Y CA -0.165 58.025 58.100 0.150 0.000 1.195 94 Y CB 0.978 39.502 38.460 0.107 0.000 1.210 94 Y HN 0.759 nan 8.280 nan 0.000 0.483 95 W N 5.310 126.729 121.300 0.198 0.000 2.308 95 W HA 0.118 4.778 4.660 -0.000 0.000 0.324 95 W C -0.581 176.048 176.519 0.184 0.000 1.387 95 W CA -0.607 56.834 57.345 0.159 0.000 1.250 95 W CB 0.288 29.825 29.460 0.129 0.000 1.257 95 W HN 0.396 nan 8.180 nan 0.000 0.554 96 D N 5.821 126.097 120.400 -0.206 0.000 2.414 96 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 96 D C 1.352 177.224 176.300 -0.713 0.000 1.070 96 D CA -0.378 53.400 54.000 -0.371 0.000 0.839 96 D CB 0.928 41.661 40.800 -0.111 0.000 1.079 96 D HN 0.661 nan 8.370 nan 0.000 0.521 97 R N 2.708 122.604 120.500 -1.007 0.000 2.185 97 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 97 R C 0.039 176.187 176.300 -0.253 0.000 1.159 97 R CA 1.464 57.079 56.100 -0.808 0.000 0.988 97 R CB 0.284 30.236 30.300 -0.581 0.000 0.871 97 R HN 0.384 nan 8.270 nan 0.000 0.458 98 D N -0.728 119.560 120.400 -0.187 0.000 2.349 98 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 98 D C 0.450 176.738 176.300 -0.021 0.000 1.063 98 D CA 0.524 54.483 54.000 -0.069 0.000 0.847 98 D CB 0.381 41.143 40.800 -0.063 0.000 0.933 98 D HN 0.266 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 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