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 3cch_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 0.000 176.176 176.117 0.098 0.000 1.063 1 I CA 0.000 61.334 61.300 0.057 0.000 1.566 1 I CB 0.000 38.024 38.000 0.040 0.000 1.214 2 Q N 5.475 125.359 119.800 0.139 0.000 2.359 2 Q HA 0.710 5.050 4.340 -0.001 0.000 0.275 2 Q C -1.349 174.787 176.000 0.228 0.000 1.082 2 Q CA -1.244 54.700 55.803 0.235 0.000 0.849 2 Q CB 2.528 31.400 28.738 0.224 0.000 1.377 2 Q HN 0.409 nan 8.270 nan 0.000 0.452 3 K N 1.018 121.599 120.400 0.302 0.000 2.206 3 K HA 0.364 4.684 4.320 -0.001 0.000 0.264 3 K C -0.876 175.848 176.600 0.207 0.000 0.967 3 K CA -0.553 55.865 56.287 0.218 0.000 0.844 3 K CB 1.795 34.409 32.500 0.189 0.000 1.099 3 K HN 0.479 nan 8.250 nan 0.000 0.441 4 T N 5.566 120.203 114.554 0.139 0.000 2.779 4 T HA 0.128 4.477 4.350 -0.001 0.000 0.296 4 T C -2.138 172.601 174.700 0.065 0.000 0.938 4 T CA -1.226 60.931 62.100 0.094 0.000 1.119 4 T CB 0.190 69.108 68.868 0.082 0.000 0.891 4 T HN 0.358 nan 8.240 nan 0.000 0.526 5 P HA 0.100 nan 4.420 nan 0.000 0.268 5 P C -0.535 176.795 177.300 0.050 0.000 1.205 5 P CA -0.428 62.715 63.100 0.071 0.000 0.771 5 P CB 0.637 32.272 31.700 -0.108 0.000 0.858 6 Q N 2.142 121.980 119.800 0.064 0.000 2.230 6 Q HA 0.549 4.888 4.340 -0.001 0.000 0.253 6 Q C -0.038 175.980 176.000 0.029 0.000 0.919 6 Q CA -0.460 55.365 55.803 0.036 0.000 0.908 6 Q CB 1.565 30.316 28.738 0.021 0.000 1.245 6 Q HN 0.460 nan 8.270 nan 0.000 0.437 7 I N 1.495 122.092 120.570 0.046 0.000 2.498 7 I HA 0.305 4.475 4.170 -0.001 0.000 0.290 7 I C -0.288 175.903 176.117 0.124 0.000 1.032 7 I CA -0.489 60.850 61.300 0.065 0.000 1.073 7 I CB 2.029 40.053 38.000 0.039 0.000 1.251 7 I HN 0.279 nan 8.210 nan 0.000 0.426 8 Q N 4.561 124.486 119.800 0.208 0.000 2.375 8 Q HA 0.710 5.050 4.340 -0.001 0.000 0.271 8 Q C -1.542 174.646 176.000 0.313 0.000 1.074 8 Q CA -0.883 55.103 55.803 0.305 0.000 0.808 8 Q CB 3.637 32.627 28.738 0.420 0.000 1.327 8 Q HN 0.375 nan 8.270 nan 0.000 0.441 9 V N 3.435 123.532 119.914 0.306 0.000 2.483 9 V HA 0.606 4.725 4.120 -0.001 0.000 0.297 9 V C -1.319 174.971 176.094 0.327 0.000 1.027 9 V CA -0.651 61.745 62.300 0.160 0.000 0.855 9 V CB 0.813 32.724 31.823 0.145 0.000 0.995 9 V HN 0.762 nan 8.190 nan 0.000 0.424 10 Y N 1.787 122.149 120.300 0.104 0.000 2.677 10 Y HA 0.767 5.317 4.550 -0.000 0.000 0.334 10 Y C -0.269 175.581 175.900 -0.083 0.000 1.196 10 Y CA -1.150 57.052 58.100 0.170 0.000 1.059 10 Y CB 1.007 39.558 38.460 0.151 0.000 1.315 10 Y HN 0.540 nan 8.280 nan 0.000 0.455 11 S N 1.006 116.775 115.700 0.115 0.000 2.646 11 S HA 0.425 4.894 4.470 -0.001 0.000 0.276 11 S C 0.840 175.511 174.600 0.118 0.000 1.222 11 S CA -0.407 57.775 58.200 -0.031 0.000 1.014 11 S CB 2.102 65.381 63.200 0.132 0.000 0.991 11 S HN 1.037 nan 8.310 nan 0.000 0.533 12 R N 0.676 121.165 120.500 -0.018 0.000 2.070 12 R HA -0.056 4.284 4.340 -0.001 0.000 0.233 12 R C -0.037 176.113 176.300 -0.251 0.000 1.137 12 R CA 1.329 57.333 56.100 -0.159 0.000 0.945 12 R CB -0.386 29.715 30.300 -0.332 0.000 0.845 12 R HN 0.852 nan 8.270 nan 0.000 0.430 13 H N -0.469 118.660 119.070 0.098 0.000 2.567 13 H HA 0.350 4.906 4.556 -0.001 0.000 0.345 13 H C -2.332 173.068 175.328 0.119 0.000 1.169 13 H CA -2.441 53.658 56.048 0.085 0.000 1.227 13 H CB 1.246 31.041 29.762 0.055 0.000 1.607 13 H HN 0.094 nan 8.280 nan 0.000 0.534 14 P HA -0.029 nan 4.420 nan 0.000 0.262 14 P C -2.416 175.006 177.300 0.203 0.000 1.182 14 P CA -0.717 62.498 63.100 0.192 0.000 0.761 14 P CB -0.089 31.692 31.700 0.134 0.000 0.795 15 P HA 0.169 nan 4.420 nan 0.000 0.276 15 P C -0.654 176.750 177.300 0.172 0.000 1.230 15 P CA 0.230 63.501 63.100 0.285 0.000 0.776 15 P CB 1.117 33.142 31.700 0.542 0.000 0.888 16 E N 2.055 122.320 120.200 0.107 0.000 2.317 16 E HA 0.169 4.518 4.350 -0.001 0.000 0.270 16 E C -0.670 175.949 176.600 0.032 0.000 0.899 16 E CA -0.815 55.622 56.400 0.062 0.000 0.814 16 E CB 1.105 30.823 29.700 0.031 0.000 1.296 16 E HN 0.368 nan 8.360 nan 0.000 0.404 17 N N 0.903 119.636 118.700 0.055 0.000 2.217 17 N HA -0.060 4.679 4.740 -0.001 0.000 0.268 17 N C 1.188 176.702 175.510 0.006 0.000 1.290 17 N CA 1.828 54.904 53.050 0.043 0.000 0.831 17 N CB 0.582 39.103 38.487 0.057 0.000 1.057 17 N HN 0.947 nan 8.380 nan 0.000 0.481 18 G N 0.833 109.622 108.800 -0.018 0.000 2.199 18 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 18 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 18 G C -0.206 174.657 174.900 -0.061 0.000 0.982 18 G CA 0.116 45.197 45.100 -0.032 0.000 0.632 18 G HN 0.474 nan 8.290 nan 0.000 0.529 19 K N 1.504 121.852 120.400 -0.086 0.000 2.240 19 K HA 0.571 4.890 4.320 -0.001 0.000 0.271 19 K C -2.481 174.019 176.600 -0.167 0.000 1.018 19 K CA -2.711 53.517 56.287 -0.098 0.000 0.874 19 K CB 1.413 33.873 32.500 -0.067 0.000 1.098 19 K HN 0.097 nan 8.250 nan 0.000 0.458 20 P HA 0.108 nan 4.420 nan 0.000 0.266 20 P C -0.192 177.034 177.300 -0.123 0.000 1.195 20 P CA 0.064 63.070 63.100 -0.157 0.000 0.768 20 P CB 0.600 32.253 31.700 -0.079 0.000 0.838 21 N N 1.542 120.179 118.700 -0.105 0.000 3.364 21 N HA 0.404 5.144 4.740 -0.001 0.000 0.294 21 N C -1.833 173.831 175.510 0.256 0.000 1.562 21 N CA -0.424 52.676 53.050 0.084 0.000 0.862 21 N CB 1.155 39.653 38.487 0.018 0.000 1.691 21 N HN 0.000 nan 8.380 nan 0.000 0.572 22 I N 1.822 122.564 120.570 0.287 0.000 2.474 22 I HA 0.433 4.603 4.170 -0.001 0.000 0.294 22 I C -0.462 175.586 176.117 -0.116 0.000 1.005 22 I CA -0.699 60.685 61.300 0.142 0.000 1.113 22 I CB 1.249 39.284 38.000 0.057 0.000 1.289 22 I HN 0.438 nan 8.210 nan 0.000 0.436 23 L N 6.943 127.848 121.223 -0.530 0.000 2.296 23 L HA 0.501 4.840 4.340 -0.001 0.000 0.286 23 L C -0.408 176.122 176.870 -0.568 0.000 1.023 23 L CA -0.010 54.255 54.840 -0.960 0.000 0.812 23 L CB 0.776 41.858 42.059 -1.628 0.000 1.223 23 L HN 0.446 nan 8.230 nan 0.000 0.421 24 N N 3.215 121.524 118.700 -0.651 0.000 2.417 24 N HA 0.417 5.157 4.740 -0.001 0.000 0.300 24 N C -1.329 173.864 175.510 -0.529 0.000 1.102 24 N CA -0.333 52.366 53.050 -0.585 0.000 0.886 24 N CB 1.915 39.851 38.487 -0.918 0.000 1.203 24 N HN 0.633 nan 8.380 nan 0.000 0.496 25 c N 3.380 121.834 118.600 -0.244 0.000 2.344 25 c HA 0.456 5.026 4.570 -0.001 0.000 0.326 25 c C -1.151 173.002 174.090 0.107 0.000 1.201 25 c CA -0.703 55.572 56.329 -0.090 0.000 1.410 25 c CB -1.226 41.244 42.510 -0.066 0.000 2.070 25 c HN 0.641 nan 8.230 nan 0.000 0.445 26 Y N 5.784 126.109 120.300 0.043 0.000 2.331 26 Y HA 0.701 5.250 4.550 -0.001 0.000 0.338 26 Y C -0.656 175.344 175.900 0.166 0.000 0.976 26 Y CA -0.750 57.440 58.100 0.151 0.000 1.137 26 Y CB 1.413 40.033 38.460 0.267 0.000 1.172 26 Y HN 0.559 nan 8.280 nan 0.000 0.478 27 V N 5.983 125.912 119.914 0.025 0.000 2.540 27 V HA 0.705 4.825 4.120 -0.001 0.000 0.302 27 V C -0.248 175.887 176.094 0.069 0.000 1.035 27 V CA -0.465 61.853 62.300 0.029 0.000 0.873 27 V CB 1.649 33.525 31.823 0.089 0.000 0.992 27 V HN 0.876 nan 8.190 nan 0.000 0.428 28 T N 0.402 114.983 114.554 0.046 0.000 2.812 28 T HA 0.538 4.888 4.350 -0.001 0.000 0.294 28 T C -0.467 174.260 174.700 0.044 0.000 1.159 28 T CA -0.637 61.436 62.100 -0.045 0.000 1.008 28 T CB 1.986 70.670 68.868 -0.308 0.000 1.289 28 T HN 0.583 nan 8.240 nan 0.000 0.514 29 Q N -0.093 119.648 119.800 -0.098 0.000 2.487 29 Q HA -0.151 4.189 4.340 -0.001 0.000 0.279 29 Q C -0.761 175.260 176.000 0.036 0.000 1.228 29 Q CA 0.759 56.536 55.803 -0.043 0.000 0.873 29 Q CB -2.456 26.285 28.738 0.004 0.000 1.260 29 Q HN 0.771 nan 8.270 nan 0.000 0.471 30 F N -1.984 118.020 119.950 0.089 0.000 2.575 30 F HA 0.886 5.413 4.527 -0.000 0.000 0.330 30 F C 0.019 176.001 175.800 0.302 0.000 1.056 30 F CA -1.206 56.815 58.000 0.036 0.000 0.964 30 F CB 1.596 40.405 39.000 -0.319 0.000 1.258 30 F HN 0.061 nan 8.300 nan 0.000 0.484 31 H N 0.873 120.221 119.070 0.463 0.000 3.123 31 H HA 0.356 4.911 4.556 -0.001 0.000 0.346 31 H C -3.302 172.323 175.328 0.496 0.000 1.138 31 H CA -1.614 54.721 56.048 0.478 0.000 1.273 31 H CB 3.127 33.071 29.762 0.304 0.000 1.926 31 H HN 0.493 nan 8.280 nan 0.000 0.524 32 P HA 0.253 nan 4.420 nan 0.000 0.279 32 P C -2.367 174.915 177.300 -0.029 0.000 1.276 32 P CA -1.612 61.217 63.100 -0.451 0.000 0.801 32 P CB 0.784 32.273 31.700 -0.352 0.000 1.127 33 P HA -0.053 nan 4.420 nan 0.000 0.230 33 P C 0.307 177.576 177.300 -0.052 0.000 1.158 33 P CA 1.081 63.899 63.100 -0.470 0.000 0.769 33 P CB -0.429 30.371 31.700 -1.500 0.000 0.807 34 H N 0.361 119.359 119.070 -0.119 0.000 2.803 34 H HA 0.494 5.049 4.556 -0.001 0.000 0.330 34 H C -0.224 175.082 175.328 -0.038 0.000 1.057 34 H CA 0.242 56.236 56.048 -0.090 0.000 1.458 34 H CB -0.098 29.592 29.762 -0.121 0.000 1.470 34 H HN -0.069 nan 8.280 nan 0.000 0.560 35 I N 3.257 123.512 120.570 -0.526 0.000 2.908 35 I HA 0.252 4.421 4.170 -0.001 0.000 0.300 35 I C -1.517 174.344 176.117 -0.428 0.000 1.385 35 I CA -0.633 60.442 61.300 -0.375 0.000 1.004 35 I CB 1.998 39.713 38.000 -0.474 0.000 1.309 35 I HN 0.673 nan 8.210 nan 0.000 0.449 36 E N 5.932 125.965 120.200 -0.280 0.000 2.224 36 E HA 0.633 4.983 4.350 -0.001 0.000 0.265 36 E C -1.662 174.846 176.600 -0.154 0.000 0.878 36 E CA -0.549 55.728 56.400 -0.205 0.000 0.759 36 E CB 1.815 31.427 29.700 -0.146 0.000 1.164 36 E HN 0.429 nan 8.360 nan 0.000 0.414 37 I N 3.238 123.731 120.570 -0.129 0.000 2.509 37 I HA 0.319 4.489 4.170 -0.001 0.000 0.293 37 I C -0.496 175.574 176.117 -0.077 0.000 1.020 37 I CA -0.632 60.608 61.300 -0.102 0.000 1.088 37 I CB 1.952 39.897 38.000 -0.092 0.000 1.267 37 I HN 0.394 nan 8.210 nan 0.000 0.430 38 Q N 6.203 125.961 119.800 -0.071 0.000 2.347 38 Q HA 0.629 4.968 4.340 -0.001 0.000 0.271 38 Q C -1.294 174.669 176.000 -0.062 0.000 1.064 38 Q CA -0.826 54.941 55.803 -0.060 0.000 0.800 38 Q CB 3.284 31.991 28.738 -0.052 0.000 1.304 38 Q HN 0.538 nan 8.270 nan 0.000 0.438 39 M N 2.824 122.390 119.600 -0.057 0.000 2.318 39 M HA 0.515 4.995 4.480 -0.001 0.000 0.347 39 M C -0.801 175.487 176.300 -0.020 0.000 1.175 39 M CA -0.502 54.767 55.300 -0.052 0.000 1.075 39 M CB 1.059 33.615 32.600 -0.073 0.000 1.614 39 M HN 0.338 nan 8.290 nan 0.000 0.456 40 L N 2.364 123.585 121.223 -0.002 0.000 2.346 40 L HA 0.579 4.918 4.340 -0.001 0.000 0.276 40 L C -0.430 176.466 176.870 0.042 0.000 1.006 40 L CA -0.767 54.076 54.840 0.006 0.000 0.817 40 L CB 2.088 44.131 42.059 -0.028 0.000 1.272 40 L HN 0.671 nan 8.230 nan 0.000 0.421 41 K N 3.291 123.687 120.400 -0.007 0.000 2.307 41 K HA 0.267 4.587 4.320 -0.001 0.000 0.263 41 K C -0.184 176.330 176.600 -0.142 0.000 0.973 41 K CA -0.503 55.685 56.287 -0.166 0.000 0.846 41 K CB 0.781 33.235 32.500 -0.077 0.000 1.100 41 K HN 0.585 nan 8.250 nan 0.000 0.438 42 N N 3.167 121.756 118.700 -0.186 0.000 2.708 42 N HA -0.235 4.504 4.740 -0.001 0.000 0.251 42 N C 0.557 176.060 175.510 -0.012 0.000 1.017 42 N CA 1.563 54.568 53.050 -0.075 0.000 0.742 42 N CB -1.113 37.326 38.487 -0.081 0.000 0.943 42 N HN 1.106 nan 8.380 nan 0.000 0.539 43 G N -1.640 107.169 108.800 0.015 0.000 2.225 43 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.254 43 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.254 43 G C 0.110 175.013 174.900 0.004 0.000 0.988 43 G CA 0.830 45.946 45.100 0.026 0.000 0.625 43 G HN 0.509 nan 8.290 nan 0.000 0.527 44 K N 0.768 121.163 120.400 -0.008 0.000 2.182 44 K HA 0.466 4.786 4.320 -0.001 0.000 0.262 44 K C 0.423 177.020 176.600 -0.005 0.000 0.957 44 K CA -0.764 55.519 56.287 -0.006 0.000 0.842 44 K CB 1.195 33.692 32.500 -0.005 0.000 1.099 44 K HN 0.076 nan 8.250 nan 0.000 0.438 45 K N 3.284 123.680 120.400 -0.007 0.000 2.473 45 K HA -0.031 4.288 4.320 -0.001 0.000 0.277 45 K C -0.284 176.315 176.600 -0.001 0.000 1.052 45 K CA 0.374 56.655 56.287 -0.009 0.000 1.114 45 K CB 0.168 32.661 32.500 -0.013 0.000 0.869 45 K HN 0.498 nan 8.250 nan 0.000 0.481 46 I N 7.961 128.533 120.570 0.003 0.000 2.416 46 I HA 0.095 4.265 4.170 -0.001 0.000 0.288 46 I C -1.618 174.494 176.117 -0.009 0.000 1.051 46 I CA -1.852 59.455 61.300 0.011 0.000 1.375 46 I CB 0.778 38.793 38.000 0.025 0.000 1.407 46 I HN 0.489 nan 8.210 nan 0.000 0.516 47 P HA 0.171 nan 4.420 nan 0.000 0.278 47 P C -1.127 176.158 177.300 -0.025 0.000 1.258 47 P CA -0.516 62.575 63.100 -0.015 0.000 0.811 47 P CB 0.713 32.408 31.700 -0.007 0.000 1.063 48 K N -0.987 119.393 120.400 -0.034 0.000 4.868 48 K HA -0.057 4.263 4.320 -0.001 0.000 0.324 48 K C -1.052 175.500 176.600 -0.080 0.000 0.971 48 K CA 0.384 56.641 56.287 -0.049 0.000 1.034 48 K CB -2.407 30.071 32.500 -0.036 0.000 1.672 48 K HN 0.306 nan 8.250 nan 0.000 0.426 49 V N 3.000 122.855 119.914 -0.098 0.000 2.443 49 V HA 0.146 4.266 4.120 -0.001 0.000 0.293 49 V C 0.546 176.534 176.094 -0.178 0.000 1.021 49 V CA -0.839 61.373 62.300 -0.146 0.000 0.848 49 V CB 1.865 33.623 31.823 -0.107 0.000 0.998 49 V HN 0.287 nan 8.190 nan 0.000 0.424 50 E N 3.895 123.899 120.200 -0.327 0.000 2.392 50 E HA 0.273 4.623 4.350 -0.001 0.000 0.264 50 E C -0.495 176.016 176.600 -0.149 0.000 1.024 50 E CA -0.064 56.145 56.400 -0.318 0.000 0.903 50 E CB 1.326 30.586 29.700 -0.733 0.000 0.963 50 E HN 0.531 nan 8.360 nan 0.000 0.432 51 M N 2.075 121.667 119.600 -0.013 0.000 2.165 51 M HA 0.119 4.598 4.480 -0.001 0.000 0.283 51 M C -0.498 175.852 176.300 0.083 0.000 0.978 51 M CA -0.300 55.027 55.300 0.044 0.000 0.948 51 M CB 1.456 34.060 32.600 0.007 0.000 1.599 51 M HN 0.427 nan 8.290 nan 0.000 0.450 52 S N 2.352 118.127 115.700 0.125 0.000 2.606 52 S HA 0.395 4.864 4.470 -0.001 0.000 0.257 52 S C -0.176 174.469 174.600 0.076 0.000 1.327 52 S CA -0.565 57.701 58.200 0.110 0.000 0.984 52 S CB 0.401 63.681 63.200 0.133 0.000 0.941 52 S HN 0.693 nan 8.310 nan 0.000 0.576 53 D N 0.603 121.036 120.400 0.056 0.000 2.344 53 D HA 0.101 4.741 4.640 -0.001 0.000 0.244 53 D C 0.308 176.620 176.300 0.021 0.000 1.134 53 D CA -0.250 53.773 54.000 0.037 0.000 0.930 53 D CB 0.392 41.210 40.800 0.030 0.000 1.175 53 D HN 0.706 nan 8.370 nan 0.000 0.437 54 M N 1.199 120.820 119.600 0.034 0.000 2.336 54 M HA -0.058 4.421 4.480 -0.001 0.000 0.371 54 M C -0.662 175.648 176.300 0.017 0.000 1.542 54 M CA 1.012 56.345 55.300 0.055 0.000 0.959 54 M CB -0.035 32.614 32.600 0.082 0.000 2.033 54 M HN 0.095 nan 8.290 nan 0.000 0.472 55 S N 4.798 120.427 115.700 -0.119 0.000 2.570 55 S HA 0.843 5.313 4.470 -0.001 0.000 0.286 55 S C -1.178 173.261 174.600 -0.269 0.000 1.099 55 S CA -0.702 57.292 58.200 -0.345 0.000 0.913 55 S CB 1.555 64.269 63.200 -0.810 0.000 1.085 55 S HN 0.647 nan 8.310 nan 0.000 0.480 56 F N -0.462 119.338 119.950 -0.250 0.000 2.620 56 F HA 0.879 5.406 4.527 -0.001 0.000 0.320 56 F C -0.150 175.627 175.800 -0.040 0.000 1.069 56 F CA -0.841 56.956 58.000 -0.338 0.000 0.953 56 F CB 0.736 39.232 39.000 -0.840 0.000 1.322 56 F HN 0.390 nan 8.300 nan 0.000 0.479 57 S N 0.690 116.548 115.700 0.262 0.000 2.730 57 S HA 0.303 4.773 4.470 -0.001 0.000 0.284 57 S C 0.828 175.421 174.600 -0.011 0.000 1.153 57 S CA -0.732 57.533 58.200 0.108 0.000 0.995 57 S CB 1.612 64.838 63.200 0.042 0.000 1.058 57 S HN 0.727 nan 8.310 nan 0.000 0.552 58 K N 1.042 121.360 120.400 -0.137 0.000 2.211 58 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 58 K C 0.738 177.073 176.600 -0.441 0.000 1.047 58 K CA 1.497 57.619 56.287 -0.274 0.000 0.935 58 K CB -0.100 32.280 32.500 -0.200 0.000 0.728 58 K HN 0.581 nan 8.250 nan 0.000 0.452 59 D N -2.235 117.990 120.400 -0.291 0.000 2.395 59 D HA -0.052 4.588 4.640 -0.001 0.000 0.226 59 D C -0.327 175.878 176.300 -0.159 0.000 1.146 59 D CA -0.314 53.519 54.000 -0.279 0.000 0.830 59 D CB -0.519 40.221 40.800 -0.100 0.000 0.958 59 D HN 0.377 nan 8.370 nan 0.000 0.501 60 W N -1.274 119.992 121.300 -0.057 0.000 1.440 60 W HA -0.281 4.378 4.660 -0.000 0.000 0.242 60 W C 0.582 176.841 176.519 -0.433 0.000 0.991 60 W CA 0.236 57.404 57.345 -0.296 0.000 0.407 60 W CB -1.915 27.365 29.460 -0.301 0.000 1.999 60 W HN 0.045 nan 8.180 nan 0.000 1.219 61 S N 0.503 116.168 115.700 -0.059 0.000 2.576 61 S HA 0.478 4.948 4.470 -0.001 0.000 0.276 61 S C -0.128 174.289 174.600 -0.304 0.000 1.339 61 S CA -0.409 57.715 58.200 -0.126 0.000 1.039 61 S CB 0.253 63.422 63.200 -0.051 0.000 0.902 61 S HN 0.061 nan 8.310 nan 0.000 0.516 62 F N 3.559 123.333 119.950 -0.294 0.000 2.399 62 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 62 F C 0.140 175.439 175.800 -0.834 0.000 1.084 62 F CA -0.483 57.200 58.000 -0.529 0.000 1.053 62 F CB 0.998 39.666 39.000 -0.553 0.000 1.209 62 F HN 0.611 nan 8.300 nan 0.000 0.502 63 Y N 0.348 120.526 120.300 -0.203 0.000 2.597 63 Y HA 0.840 5.390 4.550 -0.000 0.000 0.340 63 Y C -1.868 174.169 175.900 0.228 0.000 1.097 63 Y CA -1.692 56.385 58.100 -0.038 0.000 1.037 63 Y CB 1.391 39.796 38.460 -0.092 0.000 1.305 63 Y HN 0.356 nan 8.280 nan 0.000 0.463 64 I N 3.105 123.943 120.570 0.445 0.000 2.775 64 I HA 0.292 4.461 4.170 -0.001 0.000 0.295 64 I C -1.708 174.663 176.117 0.424 0.000 1.287 64 I CA -0.663 60.845 61.300 0.346 0.000 1.029 64 I CB 2.278 40.432 38.000 0.257 0.000 1.282 64 I HN 0.717 nan 8.210 nan 0.000 0.426 65 L N 5.377 126.823 121.223 0.370 0.000 2.296 65 L HA 0.828 5.168 4.340 -0.001 0.000 0.286 65 L C -0.214 176.783 176.870 0.211 0.000 1.023 65 L CA -0.091 54.940 54.840 0.318 0.000 0.812 65 L CB 1.315 43.510 42.059 0.226 0.000 1.223 65 L HN 0.707 nan 8.230 nan 0.000 0.421 66 A N 4.834 127.746 122.820 0.154 0.000 2.330 66 A HA 0.803 5.123 4.320 -0.001 0.000 0.327 66 A C -1.135 176.505 177.584 0.094 0.000 1.155 66 A CA -0.437 51.657 52.037 0.094 0.000 0.803 66 A CB 0.587 19.596 19.000 0.015 0.000 1.208 66 A HN 0.935 nan 8.150 nan 0.000 0.477 67 H N -0.221 118.793 119.070 -0.094 0.000 3.016 67 H HA 0.833 5.389 4.556 -0.000 0.000 0.362 67 H C -1.586 173.666 175.328 -0.126 0.000 1.233 67 H CA -0.410 55.547 56.048 -0.151 0.000 1.124 67 H CB 1.504 31.181 29.762 -0.143 0.000 1.850 67 H HN 0.596 nan 8.280 nan 0.000 0.549 68 T N 0.168 114.605 114.554 -0.194 0.000 2.864 68 T HA 0.262 4.612 4.350 -0.001 0.000 0.299 68 T C -0.940 173.717 174.700 -0.072 0.000 1.166 68 T CA -0.642 61.348 62.100 -0.183 0.000 1.007 68 T CB 2.220 70.998 68.868 -0.151 0.000 1.219 68 T HN 0.688 nan 8.240 nan 0.000 0.506 69 E N 1.116 121.311 120.200 -0.008 0.000 2.373 69 E HA 0.536 4.885 4.350 -0.001 0.000 0.267 69 E C -0.860 175.841 176.600 0.168 0.000 1.032 69 E CA -0.106 56.343 56.400 0.080 0.000 0.889 69 E CB 0.428 30.157 29.700 0.049 0.000 0.984 69 E HN 0.417 nan 8.360 nan 0.000 0.425 70 F N -0.493 119.368 119.950 -0.148 0.000 2.770 70 F HA 0.416 4.942 4.527 -0.001 0.000 0.313 70 F C -1.609 174.087 175.800 -0.173 0.000 1.154 70 F CA -1.090 56.789 58.000 -0.201 0.000 0.923 70 F CB 1.108 39.835 39.000 -0.455 0.000 1.301 70 F HN 0.146 nan 8.300 nan 0.000 0.449 71 T N 4.482 118.708 114.554 -0.545 0.000 2.912 71 T HA 0.481 4.831 4.350 -0.001 0.000 0.326 71 T C -2.842 171.563 174.700 -0.491 0.000 1.080 71 T CA -1.154 60.626 62.100 -0.533 0.000 1.000 71 T CB 1.218 69.979 68.868 -0.179 0.000 1.008 71 T HN 0.446 nan 8.240 nan 0.000 0.473 72 P HA 0.273 nan 4.420 nan 0.000 0.269 72 P C -0.140 177.209 177.300 0.081 0.000 1.215 72 P CA -0.123 62.907 63.100 -0.116 0.000 0.780 72 P CB 0.640 32.384 31.700 0.074 0.000 0.898 73 T N -2.824 111.871 114.554 0.235 0.000 2.804 73 T HA 0.282 4.631 4.350 -0.001 0.000 0.290 73 T C 0.856 175.659 174.700 0.172 0.000 1.099 73 T CA -0.630 61.565 62.100 0.158 0.000 1.011 73 T CB 1.545 70.496 68.868 0.139 0.000 1.291 73 T HN 0.350 nan 8.240 nan 0.000 0.523 74 E N -0.125 120.140 120.200 0.108 0.000 2.208 74 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 74 E C 1.497 178.148 176.600 0.084 0.000 0.988 74 E CA 1.488 57.939 56.400 0.086 0.000 0.828 74 E CB 0.031 29.762 29.700 0.052 0.000 0.763 74 E HN 0.819 nan 8.360 nan 0.000 0.478 75 T N -2.579 112.027 114.554 0.086 0.000 3.003 75 T HA 0.123 4.473 4.350 -0.001 0.000 0.261 75 T C 0.264 175.003 174.700 0.063 0.000 1.003 75 T CA -0.532 61.605 62.100 0.061 0.000 0.917 75 T CB 0.280 69.170 68.868 0.037 0.000 1.084 75 T HN -0.156 nan 8.240 nan 0.000 0.522 76 D N 3.769 124.230 120.400 0.102 0.000 2.308 76 D HA 0.316 4.956 4.640 -0.001 0.000 0.251 76 D C 0.280 176.614 176.300 0.057 0.000 1.127 76 D CA 0.382 54.398 54.000 0.027 0.000 0.876 76 D CB 1.738 42.566 40.800 0.046 0.000 1.176 76 D HN 0.500 nan 8.370 nan 0.000 0.446 77 T N -0.006 114.506 114.554 -0.071 0.000 2.859 77 T HA 0.585 4.935 4.350 -0.001 0.000 0.281 77 T C -0.657 173.989 174.700 -0.091 0.000 1.005 77 T CA -0.641 61.513 62.100 0.091 0.000 1.025 77 T CB 0.789 69.739 68.868 0.136 0.000 0.977 77 T HN 0.172 nan 8.240 nan 0.000 0.458 78 Y N 0.640 121.158 120.300 0.364 0.000 2.485 78 Y HA 0.752 5.301 4.550 -0.001 0.000 0.345 78 Y C 0.323 176.329 175.900 0.177 0.000 0.998 78 Y CA -0.865 57.367 58.100 0.221 0.000 1.059 78 Y CB 2.422 40.956 38.460 0.122 0.000 1.234 78 Y HN 1.186 nan 8.280 nan 0.000 0.461 79 A N 0.677 123.586 122.820 0.148 0.000 2.594 79 A HA 0.721 5.040 4.320 -0.001 0.000 0.291 79 A C -1.864 175.668 177.584 -0.086 0.000 1.105 79 A CA -0.731 51.263 52.037 -0.072 0.000 0.694 79 A CB 1.283 20.049 19.000 -0.391 0.000 1.291 79 A HN 0.819 nan 8.150 nan 0.000 0.410 80 c N 0.660 119.182 118.600 -0.131 0.000 2.369 80 c HA 0.840 5.409 4.570 -0.001 0.000 0.322 80 c C -0.130 173.890 174.090 -0.118 0.000 1.258 80 c CA -0.402 55.867 56.329 -0.100 0.000 1.487 80 c CB 0.425 42.895 42.510 -0.067 0.000 2.165 80 c HN 0.869 nan 8.230 nan 0.000 0.483 81 R N 4.327 124.768 120.500 -0.098 0.000 2.480 81 R HA 0.799 5.138 4.340 -0.001 0.000 0.306 81 R C -1.663 174.590 176.300 -0.078 0.000 0.958 81 R CA -0.357 55.690 56.100 -0.090 0.000 0.861 81 R CB 1.668 31.919 30.300 -0.081 0.000 1.171 81 R HN 0.633 nan 8.270 nan 0.000 0.445 82 V N 4.364 124.234 119.914 -0.074 0.000 2.588 82 V HA 0.432 4.551 4.120 -0.001 0.000 0.304 82 V C -0.592 175.464 176.094 -0.063 0.000 1.042 82 V CA -0.883 61.364 62.300 -0.087 0.000 0.877 82 V CB 2.045 33.803 31.823 -0.108 0.000 0.996 82 V HN 0.707 nan 8.190 nan 0.000 0.425 83 K N 3.849 124.210 120.400 -0.067 0.000 2.292 83 K HA 0.641 4.961 4.320 -0.001 0.000 0.257 83 K C -1.099 175.495 176.600 -0.009 0.000 0.940 83 K CA -0.748 55.518 56.287 -0.035 0.000 0.811 83 K CB 1.773 34.247 32.500 -0.043 0.000 1.120 83 K HN 0.819 nan 8.250 nan 0.000 0.428 84 H N 1.693 120.704 119.070 -0.098 0.000 3.079 84 H HA 0.055 4.611 4.556 -0.001 0.000 0.356 84 H C -0.430 174.878 175.328 -0.033 0.000 1.221 84 H CA -0.396 55.592 56.048 -0.099 0.000 1.185 84 H CB 1.992 31.662 29.762 -0.153 0.000 1.882 84 H HN 0.592 nan 8.280 nan 0.000 0.543 85 D N 1.716 121.767 120.400 -0.582 0.000 2.228 85 D HA -0.162 4.478 4.640 -0.001 0.000 0.203 85 D C 1.840 178.095 176.300 -0.075 0.000 0.988 85 D CA 1.958 55.791 54.000 -0.279 0.000 0.864 85 D CB 0.024 40.648 40.800 -0.294 0.000 0.928 85 D HN 0.547 nan 8.370 nan 0.000 0.469 86 S N -1.078 114.677 115.700 0.092 0.000 2.555 86 S HA 0.007 4.477 4.470 -0.001 0.000 0.230 86 S C 0.814 175.494 174.600 0.133 0.000 0.978 86 S CA 0.059 58.374 58.200 0.192 0.000 0.934 86 S CB -0.121 63.288 63.200 0.347 0.000 0.766 86 S HN 0.104 nan 8.310 nan 0.000 0.533 87 M N 0.642 120.305 119.600 0.106 0.000 2.259 87 M HA 0.598 5.078 4.480 -0.001 0.000 0.304 87 M C 1.003 177.325 176.300 0.038 0.000 1.019 87 M CA -0.427 54.915 55.300 0.069 0.000 0.922 87 M CB 2.109 34.751 32.600 0.070 0.000 1.600 87 M HN 0.068 nan 8.290 nan 0.000 0.433 88 A N 2.583 125.421 122.820 0.030 0.000 1.842 88 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 88 A C 0.615 178.208 177.584 0.015 0.000 1.206 88 A CA 1.593 53.641 52.037 0.019 0.000 0.630 88 A CB -0.325 18.686 19.000 0.018 0.000 0.839 88 A HN 0.815 nan 8.150 nan 0.000 0.447 89 E N -0.004 120.206 120.200 0.017 0.000 2.313 89 E HA 0.459 4.808 4.350 -0.001 0.000 0.272 89 E C -2.476 174.131 176.600 0.011 0.000 1.038 89 E CA -2.016 54.392 56.400 0.013 0.000 0.863 89 E CB 0.327 30.037 29.700 0.016 0.000 1.060 89 E HN 0.236 nan 8.360 nan 0.000 0.402 90 P HA -0.024 nan 4.420 nan 0.000 0.267 90 P C -1.030 176.267 177.300 -0.005 0.000 1.200 90 P CA 0.123 63.219 63.100 -0.007 0.000 0.772 90 P CB 0.435 32.126 31.700 -0.015 0.000 0.855 91 K N 1.046 121.437 120.400 -0.014 0.000 2.221 91 K HA 0.495 4.815 4.320 -0.001 0.000 0.258 91 K C -0.930 175.645 176.600 -0.041 0.000 0.944 91 K CA -0.408 55.872 56.287 -0.012 0.000 0.823 91 K CB 0.911 33.410 32.500 -0.002 0.000 1.113 91 K HN 0.299 nan 8.250 nan 0.000 0.431 92 T N 2.783 117.308 114.554 -0.049 0.000 2.797 92 T HA 0.395 4.745 4.350 -0.001 0.000 0.279 92 T C -1.162 173.447 174.700 -0.152 0.000 0.991 92 T CA -0.600 61.413 62.100 -0.144 0.000 0.979 92 T CB 1.295 70.041 68.868 -0.204 0.000 0.943 92 T HN 0.280 nan 8.240 nan 0.000 0.444 93 V N 4.052 123.854 119.914 -0.186 0.000 2.487 93 V HA 0.413 4.533 4.120 -0.001 0.000 0.298 93 V C -1.155 174.847 176.094 -0.153 0.000 1.028 93 V CA -1.021 61.230 62.300 -0.082 0.000 0.860 93 V CB 1.269 33.106 31.823 0.024 0.000 0.991 93 V HN 0.818 nan 8.190 nan 0.000 0.427 94 Y N 2.595 122.961 120.300 0.111 0.000 2.327 94 Y HA 0.297 4.847 4.550 -0.001 0.000 0.336 94 Y C 0.214 176.245 175.900 0.218 0.000 1.035 94 Y CA -0.180 58.011 58.100 0.152 0.000 1.165 94 Y CB 0.873 39.395 38.460 0.103 0.000 1.181 94 Y HN 0.792 nan 8.280 nan 0.000 0.494 95 W N 5.603 127.020 121.300 0.195 0.000 2.377 95 W HA 0.019 4.678 4.660 -0.001 0.000 0.341 95 W C -0.470 176.165 176.519 0.193 0.000 1.240 95 W CA 0.062 57.505 57.345 0.163 0.000 1.311 95 W CB 0.301 29.859 29.460 0.164 0.000 1.175 95 W HN 0.487 nan 8.180 nan 0.000 0.571 96 D N 5.685 125.882 120.400 -0.339 0.000 2.402 96 D HA 0.115 4.755 4.640 -0.001 0.000 0.252 96 D C 1.186 177.093 176.300 -0.655 0.000 1.294 96 D CA -0.607 53.110 54.000 -0.472 0.000 0.948 96 D CB 0.791 41.520 40.800 -0.120 0.000 1.202 96 D HN 0.626 nan 8.370 nan 0.000 0.561 97 R N 1.966 121.844 120.500 -1.037 0.000 2.397 97 R HA -0.081 4.259 4.340 -0.001 0.000 0.213 97 R C -0.381 175.847 176.300 -0.120 0.000 1.102 97 R CA 1.035 56.794 56.100 -0.568 0.000 1.040 97 R CB 0.101 30.070 30.300 -0.553 0.000 0.844 97 R HN 0.083 nan 8.270 nan 0.000 0.478 98 D N -0.470 119.856 120.400 -0.123 0.000 2.417 98 D HA 0.155 4.795 4.640 -0.001 0.000 0.207 98 D C 0.485 176.792 176.300 0.012 0.000 1.075 98 D CA 0.452 54.433 54.000 -0.032 0.000 0.851 98 D CB 0.339 41.111 40.800 -0.046 0.000 0.976 98 D HN 0.143 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.616 119.600 0.027 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.339 55.300 0.065 0.000 0.988 99 M CB 0.000 32.641 32.600 0.069 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411