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 3nct_1_B DATA FIRST_RESID 5 DATA SEQUENCE LTLNVLQTXN AQEYEDIRAA GSDERRELTH AVXRELDAPD NWTXNGEYGS DATA SEQUENCE EFGGFFPVQV RFTPAHERFH LALCSPGDVS QVWVLVLVNA GGEPFAVVQV DATA SEQUENCE QRRFASEAVS HSLALAASLD TQGYSVNDII HILXAEGGQ 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.908 176.870 0.063 0.000 1.165 5 L CA 0.000 54.866 54.840 0.043 0.000 0.813 5 L CB 0.000 42.086 42.059 0.044 0.000 0.961 6 T N -1.432 113.167 114.554 0.075 0.000 2.778 6 T HA 0.527 4.877 4.350 -0.001 0.000 0.293 6 T C 0.563 175.334 174.700 0.120 0.000 1.144 6 T CA -0.624 61.527 62.100 0.086 0.000 1.010 6 T CB 1.090 69.996 68.868 0.064 0.000 1.325 6 T HN 0.353 nan 8.240 nan 0.000 0.515 7 L N 1.485 122.781 121.223 0.121 0.000 2.013 7 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 7 L C 2.189 179.143 176.870 0.141 0.000 1.073 7 L CA 2.093 57.023 54.840 0.150 0.000 0.753 7 L CB -1.339 40.768 42.059 0.079 0.000 0.890 7 L HN 0.713 nan 8.230 nan 0.000 0.432 8 N N -0.555 118.201 118.700 0.093 0.000 2.104 8 N HA -0.173 4.567 4.740 -0.001 0.000 0.190 8 N C 1.885 177.456 175.510 0.101 0.000 1.024 8 N CA 1.836 54.936 53.050 0.083 0.000 0.853 8 N CB -0.643 37.877 38.487 0.056 0.000 1.008 8 N HN 0.317 nan 8.380 nan 0.000 0.424 9 V N 1.782 121.752 119.914 0.094 0.000 2.343 9 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 9 V C 2.410 178.575 176.094 0.119 0.000 1.051 9 V CA 1.184 63.532 62.300 0.081 0.000 1.036 9 V CB -0.593 31.260 31.823 0.051 0.000 0.654 9 V HN 0.223 nan 8.190 nan 0.000 0.451 10 L N -0.503 120.831 121.223 0.186 0.000 2.131 10 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 10 L C 2.632 179.759 176.870 0.429 0.000 1.092 10 L CA 1.576 56.605 54.840 0.316 0.000 0.759 10 L CB -0.568 41.732 42.059 0.401 0.000 0.903 10 L HN 0.383 nan 8.230 nan 0.000 0.435 11 Q N -0.961 119.032 119.800 0.322 0.000 2.245 11 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 11 Q C 0.837 176.977 176.000 0.233 0.000 0.955 11 Q CA 0.692 56.666 55.803 0.286 0.000 0.870 11 Q CB 0.008 28.852 28.738 0.177 0.000 0.945 11 Q HN 0.456 nan 8.270 nan 0.000 0.461 15 A N -0.272 122.636 122.820 0.147 0.000 1.903 15 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 15 A C 1.901 179.557 177.584 0.121 0.000 1.191 15 A CA 2.829 54.924 52.037 0.096 0.000 0.638 15 A CB -1.136 17.878 19.000 0.022 0.000 0.823 15 A HN 0.758 nan 8.150 nan 0.000 0.451 16 Q N -0.429 119.421 119.800 0.084 0.000 2.084 16 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 16 Q C 1.931 177.964 176.000 0.054 0.000 0.978 16 Q CA 1.994 57.831 55.803 0.057 0.000 0.844 16 Q CB -0.281 28.479 28.738 0.038 0.000 0.898 16 Q HN 0.657 nan 8.270 nan 0.000 0.426 17 E N -0.899 119.334 120.200 0.055 0.000 2.110 17 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 17 E C 1.903 178.466 176.600 -0.063 0.000 0.988 17 E CA 0.936 57.328 56.400 -0.013 0.000 0.804 17 E CB -0.338 29.332 29.700 -0.049 0.000 0.745 17 E HN 0.511 nan 8.360 nan 0.000 0.458 18 Y N 1.676 121.963 120.300 -0.022 0.000 2.114 18 Y HA -0.207 4.343 4.550 -0.001 0.000 0.282 18 Y C 2.493 178.369 175.900 -0.040 0.000 1.165 18 Y CA 1.486 59.558 58.100 -0.045 0.000 1.148 18 Y CB -0.031 38.365 38.460 -0.106 0.000 0.972 18 Y HN 0.031 nan 8.280 nan 0.000 0.504 19 E N -0.015 120.251 120.200 0.110 0.000 2.106 19 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 19 E C 1.678 178.284 176.600 0.011 0.000 0.984 19 E CA 1.295 57.722 56.400 0.046 0.000 0.806 19 E CB -0.330 29.390 29.700 0.033 0.000 0.750 19 E HN 0.555 nan 8.360 nan 0.000 0.458 20 D N 0.686 121.087 120.400 0.002 0.000 2.144 20 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 20 D C 2.123 178.406 176.300 -0.028 0.000 0.984 20 D CA 0.647 54.638 54.000 -0.015 0.000 0.834 20 D CB -0.221 40.568 40.800 -0.018 0.000 0.955 20 D HN 0.223 nan 8.370 nan 0.000 0.465 21 I N 0.552 121.097 120.570 -0.042 0.000 2.252 21 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 21 I C 2.646 178.742 176.117 -0.036 0.000 1.102 21 I CA 0.631 61.901 61.300 -0.049 0.000 1.385 21 I CB -0.157 37.793 38.000 -0.082 0.000 1.064 21 I HN -0.068 nan 8.210 nan 0.000 0.414 22 R N 1.592 122.079 120.500 -0.022 0.000 2.081 22 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 22 R C 2.234 178.509 176.300 -0.042 0.000 1.131 22 R CA 1.843 57.925 56.100 -0.030 0.000 0.960 22 R CB -0.271 30.020 30.300 -0.015 0.000 0.856 22 R HN 0.354 nan 8.270 nan 0.000 0.436 23 A N 0.489 123.289 122.820 -0.033 0.000 2.067 23 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 23 A C 2.239 179.801 177.584 -0.037 0.000 1.158 23 A CA 1.367 53.383 52.037 -0.036 0.000 0.661 23 A CB -0.415 18.569 19.000 -0.026 0.000 0.801 23 A HN 0.506 nan 8.150 nan 0.000 0.452 24 A N -1.309 121.490 122.820 -0.035 0.000 2.067 24 A HA 0.430 4.750 4.320 -0.001 0.000 0.219 24 A C 1.364 178.926 177.584 -0.037 0.000 1.158 24 A CA 1.612 53.630 52.037 -0.032 0.000 0.661 24 A CB -0.653 18.329 19.000 -0.030 0.000 0.801 24 A HN 1.936 nan 8.150 nan 0.000 0.452 25 G N -2.785 105.986 108.800 -0.048 0.000 2.351 25 G HA2 0.202 4.162 3.960 -0.001 0.000 0.353 25 G HA3 0.202 4.162 3.960 -0.001 0.000 0.353 25 G C 0.483 175.338 174.900 -0.075 0.000 1.358 25 G CA 0.321 45.386 45.100 -0.059 0.000 0.995 25 G HN 0.399 nan 8.290 nan 0.000 0.611 26 S N -0.959 114.682 115.700 -0.098 0.000 2.368 26 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 26 S C 1.894 176.446 174.600 -0.080 0.000 1.030 26 S CA 2.539 60.652 58.200 -0.146 0.000 0.999 26 S CB -0.328 62.757 63.200 -0.191 0.000 0.844 26 S HN 0.563 nan 8.310 nan 0.000 0.459 27 D N 0.819 121.202 120.400 -0.027 0.000 2.117 27 D HA -0.053 4.586 4.640 -0.001 0.000 0.198 27 D C 2.042 178.342 176.300 0.000 0.000 0.982 27 D CA 1.122 55.128 54.000 0.011 0.000 0.828 27 D CB -0.528 40.284 40.800 0.019 0.000 0.967 27 D HN 0.424 nan 8.370 nan 0.000 0.464 28 E N 0.378 120.568 120.200 -0.016 0.000 2.077 28 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 28 E C 2.043 178.627 176.600 -0.026 0.000 0.989 28 E CA 0.691 57.080 56.400 -0.018 0.000 0.800 28 E CB -0.050 29.635 29.700 -0.025 0.000 0.746 28 E HN 0.134 nan 8.360 nan 0.000 0.452 29 R N 0.517 120.991 120.500 -0.043 0.000 2.081 29 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 29 R C 2.376 178.644 176.300 -0.055 0.000 1.131 29 R CA 1.392 57.463 56.100 -0.048 0.000 0.960 29 R CB -0.055 30.201 30.300 -0.074 0.000 0.856 29 R HN 0.047 nan 8.270 nan 0.000 0.436 30 R N 0.394 120.854 120.500 -0.066 0.000 2.096 30 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 30 R C 1.714 177.910 176.300 -0.173 0.000 1.127 30 R CA 1.542 57.561 56.100 -0.135 0.000 0.968 30 R CB -0.011 30.267 30.300 -0.037 0.000 0.861 30 R HN 0.246 nan 8.270 nan 0.000 0.440 31 E N 0.808 120.993 120.200 -0.026 0.000 2.077 31 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 31 E C 2.012 178.644 176.600 0.052 0.000 0.989 31 E CA 0.905 57.336 56.400 0.051 0.000 0.800 31 E CB -0.308 29.424 29.700 0.054 0.000 0.746 31 E HN 0.258 nan 8.360 nan 0.000 0.452 32 L N 1.337 122.571 121.223 0.019 0.000 2.017 32 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 32 L C 2.235 179.152 176.870 0.078 0.000 1.073 32 L CA 1.996 56.859 54.840 0.040 0.000 0.745 32 L CB -0.969 41.098 42.059 0.013 0.000 0.894 32 L HN 0.023 nan 8.230 nan 0.000 0.432 33 T N -1.400 113.172 114.554 0.030 0.000 2.684 33 T HA -0.245 4.105 4.350 -0.001 0.000 0.267 33 T C 1.709 176.469 174.700 0.101 0.000 1.036 33 T CA 2.051 64.175 62.100 0.040 0.000 1.148 33 T CB -0.613 68.225 68.868 -0.049 0.000 0.863 33 T HN 0.591 nan 8.240 nan 0.000 0.436 34 H N 0.370 119.495 119.070 0.092 0.000 2.423 34 H HA 0.159 4.714 4.556 -0.001 0.000 0.297 34 H C 2.520 177.903 175.328 0.093 0.000 1.075 34 H CA 0.621 56.720 56.048 0.084 0.000 1.342 34 H CB -0.032 29.770 29.762 0.066 0.000 1.395 34 H HN 0.375 nan 8.280 nan 0.000 0.530 35 A N 1.050 123.996 122.820 0.210 0.000 1.930 35 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 35 A C 1.492 179.187 177.584 0.184 0.000 1.175 35 A CA 0.454 52.592 52.037 0.169 0.000 0.627 35 A CB -0.411 18.669 19.000 0.133 0.000 0.815 35 A HN 0.078 nan 8.150 nan 0.000 0.443 39 E N 1.080 121.384 120.200 0.174 0.000 2.489 39 E HA 0.196 4.546 4.350 -0.001 0.000 0.193 39 E C 0.158 176.821 176.600 0.106 0.000 1.057 39 E CA 0.364 56.851 56.400 0.145 0.000 0.866 39 E CB 0.538 30.375 29.700 0.228 0.000 0.916 39 E HN 0.337 nan 8.360 nan 0.000 0.500 40 L N 0.822 122.137 121.223 0.154 0.000 2.333 40 L HA 0.399 4.738 4.340 -0.001 0.000 0.269 40 L C -0.184 176.744 176.870 0.096 0.000 1.010 40 L CA -0.863 54.057 54.840 0.132 0.000 0.818 40 L CB 1.610 43.836 42.059 0.278 0.000 1.306 40 L HN -0.273 nan 8.230 nan 0.000 0.430 41 D N 1.622 122.036 120.400 0.023 0.000 2.408 41 D HA 0.451 5.091 4.640 -0.001 0.000 0.243 41 D C -0.413 175.879 176.300 -0.014 0.000 1.075 41 D CA -0.226 53.774 54.000 0.001 0.000 0.832 41 D CB 2.287 43.047 40.800 -0.067 0.000 1.162 41 D HN 0.549 nan 8.370 nan 0.000 0.515 42 A N 3.545 126.415 122.820 0.084 0.000 2.401 42 A HA 0.503 4.822 4.320 -0.001 0.000 0.259 42 A C -2.095 175.458 177.584 -0.052 0.000 1.103 42 A CA -0.872 51.226 52.037 0.102 0.000 0.789 42 A CB -0.085 19.072 19.000 0.262 0.000 1.035 42 A HN 0.292 nan 8.150 nan 0.000 0.491 43 P HA 0.096 nan 4.420 nan 0.000 0.269 43 P C -0.578 176.662 177.300 -0.100 0.000 1.217 43 P CA -0.153 62.738 63.100 -0.349 0.000 0.783 43 P CB 0.352 31.488 31.700 -0.939 0.000 0.898 44 D N 2.271 122.639 120.400 -0.054 0.000 2.493 44 D HA -0.047 4.593 4.640 -0.001 0.000 0.240 44 D C 0.689 177.097 176.300 0.179 0.000 1.142 44 D CA 0.827 54.858 54.000 0.052 0.000 0.872 44 D CB -0.286 40.532 40.800 0.030 0.000 1.173 44 D HN 0.332 nan 8.370 nan 0.000 0.467 45 N N 0.742 119.550 118.700 0.178 0.000 2.800 45 N HA -0.220 4.519 4.740 -0.001 0.000 0.250 45 N C -1.031 174.649 175.510 0.283 0.000 1.078 45 N CA 0.731 53.897 53.050 0.192 0.000 0.804 45 N CB -1.293 37.291 38.487 0.161 0.000 1.135 45 N HN 0.447 nan 8.380 nan 0.000 0.565 46 W N 0.609 121.900 121.300 -0.016 0.000 2.706 46 W HA 0.553 5.213 4.660 -0.001 0.000 0.346 46 W C 0.980 177.511 176.519 0.019 0.000 1.071 46 W CA -0.304 57.033 57.345 -0.014 0.000 1.206 46 W CB 0.698 30.173 29.460 0.025 0.000 1.413 46 W HN 0.003 nan 8.180 nan 0.000 0.542 50 G N 0.079 108.970 108.800 0.150 0.000 2.412 50 G HA2 0.388 4.348 3.960 -0.001 0.000 0.318 50 G HA3 0.388 4.348 3.960 -0.001 0.000 0.318 50 G C -0.387 174.546 174.900 0.055 0.000 1.146 50 G CA -0.317 44.875 45.100 0.154 0.000 0.882 50 G HN 0.515 nan 8.290 nan 0.000 0.501 51 E N 0.462 120.687 120.200 0.042 0.000 2.324 51 E HA 0.071 4.420 4.350 -0.001 0.000 0.271 51 E C -0.157 176.381 176.600 -0.103 0.000 1.028 51 E CA -0.431 55.822 56.400 -0.245 0.000 0.890 51 E CB 0.543 30.197 29.700 -0.076 0.000 1.004 51 E HN 0.558 nan 8.360 nan 0.000 0.431 52 Y N 4.573 124.708 120.300 -0.275 0.000 2.343 52 Y HA 0.280 4.829 4.550 -0.001 0.000 0.294 52 Y C 0.863 176.668 175.900 -0.158 0.000 1.122 52 Y CA 1.359 59.347 58.100 -0.187 0.000 1.173 52 Y CB 0.401 38.760 38.460 -0.168 0.000 1.077 52 Y HN 0.530 nan 8.280 nan 0.000 0.542 53 G N -1.076 107.570 108.800 -0.257 0.000 3.054 53 G HA2 0.194 4.154 3.960 -0.001 0.000 0.201 53 G HA3 0.194 4.154 3.960 -0.001 0.000 0.201 53 G C 0.190 174.964 174.900 -0.210 0.000 1.694 53 G CA 0.179 45.102 45.100 -0.296 0.000 0.742 53 G HN 0.257 nan 8.290 nan 0.000 0.790 54 S N 0.324 115.918 115.700 -0.177 0.000 2.749 54 S HA 0.134 4.603 4.470 -0.001 0.000 0.246 54 S C 1.387 175.912 174.600 -0.124 0.000 1.023 54 S CA 0.754 58.856 58.200 -0.163 0.000 1.012 54 S CB 0.569 63.669 63.200 -0.167 0.000 0.942 54 S HN 0.575 nan 8.310 nan 0.000 0.531 55 E N 1.237 121.348 120.200 -0.149 0.000 2.265 55 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 55 E C 0.126 176.802 176.600 0.127 0.000 0.996 55 E CA 0.894 57.241 56.400 -0.089 0.000 0.832 55 E CB -0.469 29.122 29.700 -0.181 0.000 0.756 55 E HN 0.589 nan 8.360 nan 0.000 0.491 56 F N 0.204 120.152 119.950 -0.003 0.000 2.639 56 F HA 0.468 4.995 4.527 -0.000 0.000 0.300 56 F C 1.683 177.508 175.800 0.042 0.000 1.109 56 F CA -0.230 57.798 58.000 0.047 0.000 1.335 56 F CB 0.664 39.718 39.000 0.090 0.000 1.014 56 F HN 0.245 nan 8.300 nan 0.000 0.537 57 G N -0.264 108.561 108.800 0.042 0.000 2.254 57 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.225 57 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.225 57 G C 1.346 175.816 174.900 -0.717 0.000 1.003 57 G CA 0.056 44.944 45.100 -0.352 0.000 0.622 57 G HN 1.020 nan 8.290 nan 0.000 0.507 58 G N -0.398 108.196 108.800 -0.344 0.000 2.175 58 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.265 58 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.265 58 G C 0.997 175.677 174.900 -0.366 0.000 0.979 58 G CA 1.044 45.959 45.100 -0.310 0.000 0.663 58 G HN 1.162 nan 8.290 nan 0.000 0.533 59 F N -0.491 119.304 119.950 -0.258 0.000 2.234 59 F HA 0.301 4.828 4.527 -0.000 0.000 0.299 59 F C 1.308 176.654 175.800 -0.758 0.000 1.087 59 F CA 0.778 58.394 58.000 -0.642 0.000 1.340 59 F CB -0.218 38.116 39.000 -1.111 0.000 1.031 59 F HN 0.174 nan 8.300 nan 0.000 0.500 60 F N -0.917 119.125 119.950 0.152 0.000 2.520 60 F HA 0.399 4.926 4.527 -0.001 0.000 0.322 60 F C -1.613 174.189 175.800 0.004 0.000 1.103 60 F CA -2.968 55.061 58.000 0.049 0.000 0.926 60 F CB 0.652 39.672 39.000 0.033 0.000 1.154 60 F HN -0.368 nan 8.300 nan 0.000 0.453 61 P HA -0.154 nan 4.420 nan 0.000 0.216 61 P C -0.201 177.164 177.300 0.108 0.000 1.154 61 P CA 1.364 64.521 63.100 0.095 0.000 0.865 61 P CB 0.198 31.977 31.700 0.131 0.000 0.789 62 V N -0.529 119.446 119.914 0.102 0.000 2.540 62 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 62 V C -0.329 175.863 176.094 0.162 0.000 1.035 62 V CA -0.560 61.815 62.300 0.126 0.000 0.873 62 V CB 1.889 33.808 31.823 0.160 0.000 0.992 62 V HN -0.081 nan 8.190 nan 0.000 0.428 63 Q N 3.290 123.222 119.800 0.221 0.000 2.275 63 Q HA 0.658 4.998 4.340 -0.001 0.000 0.266 63 Q C -2.139 174.017 176.000 0.260 0.000 1.002 63 Q CA -0.368 55.597 55.803 0.270 0.000 0.761 63 Q CB 2.417 31.409 28.738 0.423 0.000 1.255 63 Q HN 0.597 nan 8.270 nan 0.000 0.446 64 V N 4.524 124.537 119.914 0.166 0.000 2.409 64 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 64 V C -0.266 175.675 176.094 -0.255 0.000 1.020 64 V CA -0.696 61.591 62.300 -0.022 0.000 0.848 64 V CB 1.671 33.445 31.823 -0.081 0.000 0.990 64 V HN 0.716 nan 8.190 nan 0.000 0.430 65 R N 3.750 124.061 120.500 -0.314 0.000 2.428 65 R HA 0.679 5.019 4.340 -0.001 0.000 0.294 65 R C -1.513 174.487 176.300 -0.500 0.000 1.000 65 R CA -0.370 55.527 56.100 -0.338 0.000 0.960 65 R CB 1.598 31.616 30.300 -0.470 0.000 1.076 65 R HN 0.548 nan 8.270 nan 0.000 0.475 66 F N 0.151 120.214 119.950 0.188 0.000 2.507 66 F HA 0.365 4.892 4.527 -0.000 0.000 0.328 66 F C -0.052 175.862 175.800 0.190 0.000 1.136 66 F CA -0.693 57.482 58.000 0.291 0.000 0.930 66 F CB 2.409 41.669 39.000 0.435 0.000 1.166 66 F HN 0.257 nan 8.300 nan 0.000 0.436 67 T N 4.270 118.887 114.554 0.105 0.000 2.937 67 T HA 0.379 4.729 4.350 -0.001 0.000 0.297 67 T C -2.869 171.312 174.700 -0.865 0.000 0.991 67 T CA -1.533 60.321 62.100 -0.411 0.000 0.990 67 T CB 2.152 70.855 68.868 -0.276 0.000 0.991 67 T HN 0.162 nan 8.240 nan 0.000 0.440 68 P HA 0.230 nan 4.420 nan 0.000 0.272 68 P C 0.664 177.359 177.300 -1.007 0.000 1.230 68 P CA -0.324 61.687 63.100 -1.814 0.000 0.788 68 P CB 0.705 31.147 31.700 -2.096 0.000 0.949 69 A N 2.489 124.919 122.820 -0.650 0.000 1.972 69 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 69 A C 1.813 179.221 177.584 -0.294 0.000 1.169 69 A CA 2.067 53.900 52.037 -0.339 0.000 0.635 69 A CB -1.815 17.094 19.000 -0.151 0.000 0.810 69 A HN 0.794 nan 8.150 nan 0.000 0.446 70 H N -2.085 116.867 119.070 -0.197 0.000 2.524 70 H HA 0.247 4.803 4.556 -0.001 0.000 0.282 70 H C 0.488 175.717 175.328 -0.164 0.000 1.016 70 H CA 0.781 56.745 56.048 -0.141 0.000 1.270 70 H CB -0.623 29.081 29.762 -0.096 0.000 1.394 70 H HN 0.590 nan 8.280 nan 0.000 0.568 71 E N -0.306 119.722 120.200 -0.287 0.000 2.791 71 E HA -0.279 4.071 4.350 -0.001 0.000 0.271 71 E C 0.839 177.440 176.600 0.000 0.000 1.044 71 E CA 0.588 56.876 56.400 -0.187 0.000 0.814 71 E CB -0.862 28.769 29.700 -0.116 0.000 1.400 71 E HN 0.648 nan 8.360 nan 0.000 0.423 72 R N -0.369 120.242 120.500 0.186 0.000 2.189 72 R HA 0.036 4.375 4.340 -0.001 0.000 0.218 72 R C 0.852 177.329 176.300 0.295 0.000 1.074 72 R CA 1.476 57.709 56.100 0.222 0.000 0.991 72 R CB -0.014 30.430 30.300 0.239 0.000 0.883 72 R HN 0.296 nan 8.270 nan 0.000 0.457 73 F N -1.785 118.225 119.950 0.100 0.000 2.773 73 F HA 0.422 4.949 4.527 -0.001 0.000 0.314 73 F C -0.863 174.966 175.800 0.049 0.000 1.160 73 F CA -1.516 56.521 58.000 0.062 0.000 0.920 73 F CB 1.037 40.065 39.000 0.046 0.000 1.323 73 F HN -0.117 nan 8.300 nan 0.000 0.457 74 H N 0.383 119.548 119.070 0.158 0.000 2.990 74 H HA 0.726 5.281 4.556 -0.001 0.000 0.343 74 H C -1.968 173.535 175.328 0.291 0.000 1.270 74 H CA -1.200 54.877 56.048 0.049 0.000 1.118 74 H CB 1.701 31.424 29.762 -0.064 0.000 1.861 74 H HN 0.835 nan 8.280 nan 0.000 0.544 75 L N 0.788 122.260 121.223 0.416 0.000 2.330 75 L HA 0.805 5.145 4.340 -0.001 0.000 0.271 75 L C -0.159 176.992 176.870 0.468 0.000 1.013 75 L CA -1.173 53.894 54.840 0.378 0.000 0.816 75 L CB 1.752 44.073 42.059 0.437 0.000 1.287 75 L HN 0.833 nan 8.230 nan 0.000 0.435 76 A N 2.272 125.294 122.820 0.338 0.000 2.381 76 A HA 0.639 4.959 4.320 -0.001 0.000 0.299 76 A C -1.333 176.409 177.584 0.263 0.000 1.049 76 A CA -0.441 51.772 52.037 0.293 0.000 0.715 76 A CB 1.738 20.872 19.000 0.223 0.000 1.222 76 A HN 0.552 nan 8.150 nan 0.000 0.428 77 L N 2.755 124.187 121.223 0.347 0.000 2.265 77 L HA 0.654 4.994 4.340 -0.001 0.000 0.288 77 L C -0.730 176.247 176.870 0.179 0.000 1.058 77 L CA -0.050 54.987 54.840 0.328 0.000 0.809 77 L CB 0.539 42.904 42.059 0.510 0.000 1.179 77 L HN 0.672 nan 8.230 nan 0.000 0.429 78 C N 3.396 122.680 119.300 -0.027 0.000 2.345 78 C HA 0.708 5.167 4.460 -0.001 0.000 0.323 78 C C 0.524 175.231 174.990 -0.472 0.000 1.276 78 C CA -0.885 57.850 59.018 -0.471 0.000 1.543 78 C CB 0.725 27.587 27.740 -1.464 0.000 2.211 78 C HN 0.918 nan 8.230 nan 0.000 0.493 79 S N 3.169 118.492 115.700 -0.629 0.000 2.614 79 S HA 0.544 5.014 4.470 -0.001 0.000 0.265 79 S C -2.719 171.304 174.600 -0.962 0.000 1.303 79 S CA -0.745 56.581 58.200 -1.458 0.000 1.000 79 S CB 0.196 62.591 63.200 -1.341 0.000 0.935 79 S HN 0.547 nan 8.310 nan 0.000 0.551 80 P HA 0.495 nan 4.420 nan 0.000 0.269 80 P C 0.543 177.645 177.300 -0.330 0.000 1.217 80 P CA 0.340 63.072 63.100 -0.613 0.000 0.783 80 P CB 0.261 31.598 31.700 -0.607 0.000 0.898 81 G N 0.444 109.183 108.800 -0.102 0.000 2.399 81 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.256 81 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.256 81 G C -0.181 174.727 174.900 0.014 0.000 1.236 81 G CA -0.348 44.750 45.100 -0.003 0.000 0.914 81 G HN 0.289 nan 8.290 nan 0.000 0.482 82 D N -0.420 119.989 120.400 0.015 0.000 2.144 82 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 82 D C 2.622 178.929 176.300 0.012 0.000 0.984 82 D CA 1.501 55.506 54.000 0.009 0.000 0.834 82 D CB -0.012 40.787 40.800 -0.002 0.000 0.955 82 D HN 0.138 nan 8.370 nan 0.000 0.465 83 V N -0.568 119.357 119.914 0.018 0.000 2.407 83 V HA -0.019 4.100 4.120 -0.001 0.000 0.245 83 V C 1.119 177.262 176.094 0.081 0.000 1.041 83 V CA 0.790 63.108 62.300 0.029 0.000 1.040 83 V CB 0.158 31.956 31.823 -0.040 0.000 0.671 83 V HN 0.069 nan 8.190 nan 0.000 0.455 84 S N -1.333 114.430 115.700 0.106 0.000 2.547 84 S HA 0.313 4.783 4.470 -0.001 0.000 0.281 84 S C 0.320 174.921 174.600 0.002 0.000 1.118 84 S CA -0.643 57.599 58.200 0.070 0.000 0.947 84 S CB 1.895 65.155 63.200 0.100 0.000 1.053 84 S HN 0.218 nan 8.310 nan 0.000 0.482 85 Q N 1.466 121.268 119.800 0.003 0.000 2.436 85 Q HA 0.077 4.416 4.340 -0.001 0.000 0.209 85 Q C 0.829 176.810 176.000 -0.031 0.000 0.965 85 Q CA 0.716 56.514 55.803 -0.008 0.000 0.910 85 Q CB -0.035 28.712 28.738 0.016 0.000 0.980 85 Q HN 0.676 nan 8.270 nan 0.000 0.491 86 V N -4.537 115.356 119.914 -0.035 0.000 3.001 86 V HA 0.497 4.616 4.120 -0.001 0.000 0.314 86 V C -0.839 175.222 176.094 -0.054 0.000 1.099 86 V CA -1.549 60.753 62.300 0.002 0.000 0.989 86 V CB 1.156 33.018 31.823 0.065 0.000 1.040 86 V HN 0.054 nan 8.190 nan 0.000 0.434 87 W N 1.818 123.086 121.300 -0.054 0.000 2.210 87 W HA 0.540 5.199 4.660 -0.001 0.000 0.330 87 W C 0.234 176.718 176.519 -0.058 0.000 1.334 87 W CA 0.300 57.602 57.345 -0.071 0.000 1.227 87 W CB 1.083 30.547 29.460 0.007 0.000 1.178 87 W HN 0.754 nan 8.180 nan 0.000 0.560 88 V N 3.512 123.491 119.914 0.109 0.000 2.588 88 V HA 0.648 4.767 4.120 -0.001 0.000 0.304 88 V C -1.294 174.833 176.094 0.055 0.000 1.042 88 V CA -1.435 60.894 62.300 0.047 0.000 0.877 88 V CB 1.505 33.313 31.823 -0.026 0.000 0.996 88 V HN 0.374 nan 8.190 nan 0.000 0.425 89 L N 6.850 128.106 121.223 0.055 0.000 2.265 89 L HA 0.799 5.139 4.340 -0.001 0.000 0.289 89 L C -0.077 176.782 176.870 -0.018 0.000 1.033 89 L CA -0.109 54.765 54.840 0.056 0.000 0.814 89 L CB 1.436 43.526 42.059 0.052 0.000 1.203 89 L HN 0.930 nan 8.230 nan 0.000 0.423 90 V N 3.468 123.372 119.914 -0.017 0.000 2.769 90 V HA 0.642 4.761 4.120 -0.001 0.000 0.312 90 V C -0.799 175.229 176.094 -0.110 0.000 1.058 90 V CA -0.920 61.289 62.300 -0.152 0.000 0.952 90 V CB 1.817 33.573 31.823 -0.112 0.000 1.019 90 V HN 0.770 nan 8.190 nan 0.000 0.445 91 L N 3.736 124.814 121.223 -0.243 0.000 2.333 91 L HA 0.778 5.118 4.340 -0.001 0.000 0.280 91 L C -1.109 175.676 176.870 -0.141 0.000 1.004 91 L CA -0.541 54.227 54.840 -0.120 0.000 0.820 91 L CB 1.793 43.792 42.059 -0.101 0.000 1.247 91 L HN 0.697 nan 8.230 nan 0.000 0.416 92 V N 4.160 124.005 119.914 -0.115 0.000 2.376 92 V HA 0.341 4.461 4.120 -0.001 0.000 0.287 92 V C -0.041 176.057 176.094 0.007 0.000 1.015 92 V CA -0.775 61.510 62.300 -0.025 0.000 0.834 92 V CB 1.400 33.143 31.823 -0.134 0.000 1.001 92 V HN 0.768 nan 8.190 nan 0.000 0.428 93 N N 3.219 121.982 118.700 0.106 0.000 2.482 93 N HA 0.475 5.215 4.740 -0.001 0.000 0.260 93 N C 0.448 176.051 175.510 0.155 0.000 1.236 93 N CA 0.284 53.428 53.050 0.158 0.000 0.938 93 N CB 1.234 39.784 38.487 0.105 0.000 1.128 93 N HN 0.935 nan 8.380 nan 0.000 0.448 94 A N 1.442 124.366 122.820 0.174 0.000 2.587 94 A HA 0.372 4.691 4.320 -0.001 0.000 0.235 94 A C 1.444 179.089 177.584 0.103 0.000 1.044 94 A CA 0.755 52.873 52.037 0.135 0.000 0.754 94 A CB -1.106 17.966 19.000 0.119 0.000 0.968 94 A HN 1.311 nan 8.150 nan 0.000 0.509 95 G N 0.909 109.763 108.800 0.089 0.000 2.179 95 G HA2 0.132 4.092 3.960 -0.001 0.000 0.260 95 G HA3 0.132 4.092 3.960 -0.001 0.000 0.260 95 G C 1.712 176.650 174.900 0.063 0.000 0.977 95 G CA 0.996 46.136 45.100 0.067 0.000 0.641 95 G HN 2.875 nan 8.290 nan 0.000 0.533 96 G N -1.155 107.694 108.800 0.082 0.000 2.179 96 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.260 96 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.260 96 G C -0.107 174.841 174.900 0.080 0.000 0.977 96 G CA 1.306 46.448 45.100 0.069 0.000 0.641 96 G HN 1.758 nan 8.290 nan 0.000 0.533 97 E N 0.347 120.600 120.200 0.089 0.000 2.347 97 E HA 0.428 4.778 4.350 -0.001 0.000 0.285 97 E C -2.918 173.727 176.600 0.074 0.000 0.925 97 E CA -1.596 54.858 56.400 0.090 0.000 0.779 97 E CB 2.376 32.110 29.700 0.057 0.000 1.233 97 E HN 0.072 nan 8.360 nan 0.000 0.414 98 P HA 0.315 nan 4.420 nan 0.000 0.272 98 P C -0.739 176.647 177.300 0.144 0.000 1.230 98 P CA -0.188 62.960 63.100 0.080 0.000 0.788 98 P CB 0.398 32.113 31.700 0.025 0.000 0.949 99 F N 0.264 120.205 119.950 -0.015 0.000 2.591 99 F HA 0.664 5.191 4.527 -0.001 0.000 0.309 99 F C -1.743 174.050 175.800 -0.012 0.000 1.098 99 F CA -0.506 57.484 58.000 -0.016 0.000 0.937 99 F CB 1.850 40.846 39.000 -0.007 0.000 1.250 99 F HN 0.583 nan 8.300 nan 0.000 0.447 100 A N 3.609 125.851 122.820 -0.962 0.000 2.605 100 A HA 0.617 4.937 4.320 -0.001 0.000 0.294 100 A C -2.070 175.027 177.584 -0.813 0.000 1.062 100 A CA -0.747 50.853 52.037 -0.727 0.000 0.682 100 A CB 1.237 20.076 19.000 -0.270 0.000 1.278 100 A HN 0.682 nan 8.150 nan 0.000 0.410 101 V N 2.805 122.440 119.914 -0.467 0.000 2.439 101 V HA 0.225 4.345 4.120 -0.001 0.000 0.271 101 V C 1.436 177.432 176.094 -0.163 0.000 1.040 101 V CA 0.749 62.904 62.300 -0.242 0.000 1.002 101 V CB 0.873 32.645 31.823 -0.085 0.000 1.000 101 V HN 1.271 nan 8.190 nan 0.000 0.477 102 V N 1.983 121.812 119.914 -0.140 0.000 3.471 102 V HA 0.328 4.448 4.120 -0.001 0.000 0.258 102 V C 0.443 176.496 176.094 -0.068 0.000 1.192 102 V CA 0.554 62.793 62.300 -0.102 0.000 1.116 102 V CB -0.160 31.604 31.823 -0.099 0.000 0.792 102 V HN 0.814 nan 8.190 nan 0.000 0.459 103 Q N -0.431 119.341 119.800 -0.047 0.000 2.386 103 Q HA 0.645 4.985 4.340 -0.001 0.000 0.274 103 Q C -2.253 173.753 176.000 0.009 0.000 1.011 103 Q CA -0.386 55.403 55.803 -0.024 0.000 0.867 103 Q CB 3.246 31.968 28.738 -0.027 0.000 1.409 103 Q HN 0.192 nan 8.270 nan 0.000 0.395 104 V N 3.007 122.934 119.914 0.022 0.000 2.656 104 V HA 0.490 4.609 4.120 -0.001 0.000 0.307 104 V C -1.135 175.004 176.094 0.075 0.000 1.051 104 V CA -0.516 61.818 62.300 0.057 0.000 0.893 104 V CB 2.109 33.956 31.823 0.041 0.000 0.999 104 V HN 0.763 nan 8.190 nan 0.000 0.426 105 Q N 2.606 122.492 119.800 0.144 0.000 2.292 105 Q HA 0.438 4.777 4.340 -0.001 0.000 0.270 105 Q C 0.502 176.636 176.000 0.224 0.000 1.024 105 Q CA -0.788 55.104 55.803 0.147 0.000 0.768 105 Q CB 2.742 31.546 28.738 0.110 0.000 1.250 105 Q HN 0.631 nan 8.270 nan 0.000 0.447 106 R N 2.038 122.630 120.500 0.154 0.000 2.081 106 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 106 R C -0.091 176.356 176.300 0.244 0.000 1.131 106 R CA 1.692 57.888 56.100 0.160 0.000 0.960 106 R CB 0.414 30.775 30.300 0.100 0.000 0.856 106 R HN 0.437 nan 8.270 nan 0.000 0.436 107 R N -0.549 120.087 120.500 0.227 0.000 2.621 107 R HA 0.203 4.543 4.340 -0.001 0.000 0.292 107 R C -1.305 175.104 176.300 0.182 0.000 0.969 107 R CA -1.117 55.141 56.100 0.263 0.000 0.887 107 R CB 1.216 31.611 30.300 0.158 0.000 1.180 107 R HN 0.017 nan 8.270 nan 0.000 0.450 108 F N 2.695 122.610 119.950 -0.058 0.000 2.549 108 F HA 0.028 4.555 4.527 -0.001 0.000 0.400 108 F C -0.187 175.430 175.800 -0.306 0.000 1.011 108 F CA -0.368 57.298 58.000 -0.557 0.000 1.148 108 F CB 0.171 38.864 39.000 -0.512 0.000 0.993 108 F HN 0.514 nan 8.300 nan 0.000 0.540 109 A N 5.306 127.754 122.820 -0.619 0.000 2.644 109 A HA 0.443 4.763 4.320 -0.001 0.000 0.343 109 A C 0.959 178.062 177.584 -0.801 0.000 1.324 109 A CA 0.110 51.805 52.037 -0.570 0.000 0.846 109 A CB -0.128 18.701 19.000 -0.284 0.000 1.128 109 A HN 0.878 nan 8.150 nan 0.000 0.484 110 S N 1.470 116.489 115.700 -1.135 0.000 2.359 110 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 110 S C 1.588 175.950 174.600 -0.397 0.000 1.035 110 S CA 1.747 59.379 58.200 -0.948 0.000 1.018 110 S CB -0.285 62.492 63.200 -0.706 0.000 0.876 110 S HN 0.627 nan 8.310 nan 0.000 0.448 111 E N 2.117 122.147 120.200 -0.282 0.000 2.072 111 E HA 0.106 4.456 4.350 -0.001 0.000 0.191 111 E C 2.192 178.779 176.600 -0.021 0.000 0.985 111 E CA 1.278 57.619 56.400 -0.097 0.000 0.801 111 E CB -0.890 28.770 29.700 -0.066 0.000 0.750 111 E HN 0.597 nan 8.360 nan 0.000 0.452 112 A N -0.034 122.702 122.820 -0.140 0.000 1.908 112 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 112 A C 2.474 179.997 177.584 -0.102 0.000 1.181 112 A CA 1.727 53.689 52.037 -0.125 0.000 0.627 112 A CB -0.783 18.123 19.000 -0.156 0.000 0.818 112 A HN 0.183 nan 8.150 nan 0.000 0.445 113 V N -0.155 119.667 119.914 -0.153 0.000 2.261 113 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 113 V C 2.773 178.750 176.094 -0.196 0.000 1.047 113 V CA 2.385 64.596 62.300 -0.149 0.000 1.015 113 V CB -0.974 30.785 31.823 -0.108 0.000 0.642 113 V HN 0.562 nan 8.190 nan 0.000 0.446 114 S N -1.166 114.428 115.700 -0.178 0.000 2.383 114 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 114 S C 1.856 176.305 174.600 -0.252 0.000 1.030 114 S CA 1.801 59.863 58.200 -0.230 0.000 1.002 114 S CB -0.415 62.672 63.200 -0.188 0.000 0.829 114 S HN 0.720 nan 8.310 nan 0.000 0.467 115 H N 0.925 119.878 119.070 -0.196 0.000 2.363 115 H HA 0.089 4.645 4.556 -0.001 0.000 0.301 115 H C 2.485 177.704 175.328 -0.181 0.000 1.074 115 H CA 1.569 57.514 56.048 -0.172 0.000 1.354 115 H CB -0.195 29.481 29.762 -0.143 0.000 1.397 115 H HN 0.229 nan 8.280 nan 0.000 0.516 116 S N 0.159 115.822 115.700 -0.062 0.000 2.382 116 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 116 S C 2.180 176.675 174.600 -0.174 0.000 1.027 116 S CA 0.989 59.124 58.200 -0.108 0.000 0.991 116 S CB -0.243 62.896 63.200 -0.102 0.000 0.823 116 S HN 0.267 nan 8.310 nan 0.000 0.469 117 L N 1.067 122.126 121.223 -0.274 0.000 2.046 117 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 117 L C 2.819 179.401 176.870 -0.480 0.000 1.077 117 L CA 1.232 55.820 54.840 -0.421 0.000 0.747 117 L CB -0.726 40.977 42.059 -0.593 0.000 0.896 117 L HN 0.325 nan 8.230 nan 0.000 0.432 118 A N -0.116 122.472 122.820 -0.388 0.000 1.933 118 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 118 A C 2.201 179.646 177.584 -0.232 0.000 1.175 118 A CA 1.624 53.454 52.037 -0.344 0.000 0.628 118 A CB -0.612 18.201 19.000 -0.312 0.000 0.814 118 A HN 0.328 nan 8.150 nan 0.000 0.444 119 L N -0.367 120.754 121.223 -0.170 0.000 2.056 119 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 119 L C 2.651 179.476 176.870 -0.076 0.000 1.078 119 L CA 2.033 56.809 54.840 -0.105 0.000 0.749 119 L CB -0.864 41.142 42.059 -0.088 0.000 0.901 119 L HN 0.330 nan 8.230 nan 0.000 0.433 120 A N -0.268 122.503 122.820 -0.080 0.000 1.883 120 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 120 A C 2.472 180.162 177.584 0.176 0.000 1.186 120 A CA 2.038 54.109 52.037 0.057 0.000 0.624 120 A CB -1.290 17.797 19.000 0.145 0.000 0.822 120 A HN 0.568 nan 8.150 nan 0.000 0.444 121 A N -0.939 121.847 122.820 -0.057 0.000 1.908 121 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 121 A C 2.493 180.160 177.584 0.138 0.000 1.181 121 A CA 2.310 54.376 52.037 0.048 0.000 0.627 121 A CB -0.971 17.735 19.000 -0.489 0.000 0.818 121 A HN 0.571 nan 8.150 nan 0.000 0.445 122 S N -0.536 115.184 115.700 0.033 0.000 2.345 122 S HA -0.091 4.379 4.470 -0.001 0.000 0.220 122 S C 1.947 176.631 174.600 0.140 0.000 1.031 122 S CA 1.432 59.670 58.200 0.062 0.000 0.996 122 S CB -0.486 62.717 63.200 0.005 0.000 0.882 122 S HN 0.486 nan 8.310 nan 0.000 0.445 123 L N 1.120 122.419 121.223 0.127 0.000 2.046 123 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 123 L C 2.467 179.541 176.870 0.341 0.000 1.077 123 L CA 1.807 56.768 54.840 0.201 0.000 0.747 123 L CB -0.640 41.411 42.059 -0.013 0.000 0.896 123 L HN 0.384 nan 8.230 nan 0.000 0.432 124 D N -0.610 119.986 120.400 0.326 0.000 2.144 124 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 124 D C 1.997 178.479 176.300 0.303 0.000 0.984 124 D CA 1.577 55.809 54.000 0.387 0.000 0.834 124 D CB 0.151 41.340 40.800 0.649 0.000 0.955 124 D HN 0.117 nan 8.370 nan 0.000 0.465 125 T N -0.241 114.478 114.554 0.274 0.000 2.821 125 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 125 T C 1.706 176.490 174.700 0.140 0.000 1.046 125 T CA 0.989 63.207 62.100 0.197 0.000 1.139 125 T CB -0.212 68.758 68.868 0.171 0.000 0.871 125 T HN 0.292 nan 8.240 nan 0.000 0.454 126 Q N 0.054 119.952 119.800 0.164 0.000 2.482 126 Q HA 0.218 4.558 4.340 -0.001 0.000 0.209 126 Q C 1.461 177.448 176.000 -0.022 0.000 0.961 126 Q CA 0.413 56.280 55.803 0.107 0.000 0.945 126 Q CB 0.183 29.051 28.738 0.216 0.000 1.012 126 Q HN 0.623 nan 8.270 nan 0.000 0.515 127 G N -0.170 108.648 108.800 0.029 0.000 2.131 127 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.223 127 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.223 127 G C -0.464 174.369 174.900 -0.111 0.000 0.990 127 G CA -0.532 44.537 45.100 -0.053 0.000 0.671 127 G HN 0.273 nan 8.290 nan 0.000 0.521 128 Y N 1.985 122.306 120.300 0.034 0.000 2.346 128 Y HA 0.445 4.995 4.550 -0.001 0.000 0.330 128 Y C 1.524 177.423 175.900 -0.002 0.000 1.178 128 Y CA 0.357 58.465 58.100 0.014 0.000 1.331 128 Y CB 0.931 39.398 38.460 0.012 0.000 1.253 128 Y HN 0.412 nan 8.280 nan 0.000 0.529 129 S N 0.527 116.305 115.700 0.130 0.000 2.600 129 S HA 0.097 4.567 4.470 -0.001 0.000 0.265 129 S C 0.959 175.557 174.600 -0.003 0.000 1.325 129 S CA -0.749 57.479 58.200 0.047 0.000 1.002 129 S CB 1.004 64.221 63.200 0.029 0.000 0.921 129 S HN 0.515 nan 8.310 nan 0.000 0.554 130 V N 2.039 121.902 119.914 -0.085 0.000 2.343 130 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 130 V C 2.625 178.644 176.094 -0.125 0.000 1.051 130 V CA 2.063 64.236 62.300 -0.211 0.000 1.036 130 V CB -1.188 30.491 31.823 -0.241 0.000 0.654 130 V HN 0.840 nan 8.190 nan 0.000 0.451 131 N N 0.399 119.065 118.700 -0.057 0.000 2.061 131 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 131 N C 1.563 177.070 175.510 -0.005 0.000 1.030 131 N CA 1.966 54.997 53.050 -0.032 0.000 0.856 131 N CB -0.367 38.106 38.487 -0.023 0.000 1.023 131 N HN 0.498 nan 8.380 nan 0.000 0.424 132 D N 0.713 121.127 120.400 0.023 0.000 2.117 132 D HA -0.010 4.630 4.640 -0.001 0.000 0.198 132 D C 2.164 178.461 176.300 -0.004 0.000 0.982 132 D CA 0.364 54.403 54.000 0.064 0.000 0.828 132 D CB -0.238 40.663 40.800 0.168 0.000 0.967 132 D HN 0.300 nan 8.370 nan 0.000 0.464 133 I N 0.626 121.168 120.570 -0.047 0.000 2.179 133 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 133 I C 2.377 178.433 176.117 -0.102 0.000 1.088 133 I CA 0.675 61.910 61.300 -0.108 0.000 1.357 133 I CB -0.124 37.786 38.000 -0.149 0.000 1.051 133 I HN -0.038 nan 8.210 nan 0.000 0.409 134 I N 0.104 120.618 120.570 -0.093 0.000 2.118 134 I HA -0.402 3.767 4.170 -0.001 0.000 0.241 134 I C 2.716 178.822 176.117 -0.019 0.000 1.070 134 I CA 1.830 63.086 61.300 -0.073 0.000 1.327 134 I CB -0.584 37.374 38.000 -0.070 0.000 1.034 134 I HN 0.301 nan 8.210 nan 0.000 0.405 135 H N 0.877 119.893 119.070 -0.090 0.000 2.352 135 H HA -0.138 4.418 4.556 -0.001 0.000 0.299 135 H C 2.054 177.330 175.328 -0.087 0.000 1.097 135 H CA 1.883 57.886 56.048 -0.075 0.000 1.311 135 H CB -0.127 29.601 29.762 -0.056 0.000 1.377 135 H HN 0.268 nan 8.280 nan 0.000 0.504 136 I N -0.117 120.374 120.570 -0.132 0.000 2.202 136 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 136 I C 1.074 177.088 176.117 -0.171 0.000 1.091 136 I CA 0.321 61.501 61.300 -0.199 0.000 1.368 136 I CB -0.146 37.723 38.000 -0.218 0.000 1.058 136 I HN 0.076 nan 8.210 nan 0.000 0.410 140 E N 1.117 121.243 120.200 -0.122 0.000 2.072 140 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 140 E C 1.759 178.304 176.600 -0.092 0.000 0.985 140 E CA 1.602 57.940 56.400 -0.103 0.000 0.801 140 E CB -0.330 29.310 29.700 -0.101 0.000 0.750 140 E HN 0.516 nan 8.360 nan 0.000 0.452 141 G N -0.615 108.132 108.800 -0.087 0.000 2.848 141 G HA2 0.084 4.044 3.960 -0.001 0.000 0.208 141 G HA3 0.084 4.044 3.960 -0.001 0.000 0.208 141 G C 1.050 175.912 174.900 -0.064 0.000 1.152 141 G CA 0.529 45.585 45.100 -0.074 0.000 0.789 141 G HN 0.496 nan 8.290 nan 0.000 0.531 142 G N -1.263 107.496 108.800 -0.068 0.000 2.159 142 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.256 142 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.256 142 G C 0.521 175.394 174.900 -0.046 0.000 0.977 142 G CA 0.318 45.384 45.100 -0.055 0.000 0.652 142 G HN 0.489 nan 8.290 nan 0.000 0.531 143 Q N 0.000 119.769 119.800 -0.051 0.000 2.315 143 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 143 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 143 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481