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 2x1q_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLV QPGGSLRLSc AAXXXXFSNY RMGWFRQAPG KEREFVATIS DATA SEQUENCE QSGAATAYAD SVKGRFTFSR DNAKNLLYLE MLSLEPEDTA VYYcAASSRV DATA SEQUENCE FYTEVLQTTT GYDYWGQGTQ VTVSS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.917 176.000 -0.138 0.000 1.003 3 Q CA 0.000 55.704 55.803 -0.164 0.000 1.022 3 Q CB 0.000 28.668 28.738 -0.116 0.000 1.108 4 L N 1.902 123.076 121.223 -0.081 0.000 2.365 4 L HA 0.714 5.053 4.340 -0.001 0.000 0.273 4 L C -0.728 176.124 176.870 -0.029 0.000 1.000 4 L CA -0.867 53.928 54.840 -0.075 0.000 0.819 4 L CB 2.005 44.026 42.059 -0.063 0.000 1.284 4 L HN 0.514 nan 8.230 nan 0.000 0.418 5 Q N 2.084 121.859 119.800 -0.042 0.000 2.263 5 Q HA 0.388 4.728 4.340 -0.001 0.000 0.266 5 Q C -1.361 174.645 176.000 0.010 0.000 1.002 5 Q CA -0.510 55.291 55.803 -0.004 0.000 0.790 5 Q CB 1.991 30.724 28.738 -0.008 0.000 1.272 5 Q HN 0.495 nan 8.270 nan 0.000 0.435 6 E N 0.975 121.207 120.200 0.054 0.000 2.349 6 E HA 0.731 5.080 4.350 -0.001 0.000 0.265 6 E C -0.629 176.028 176.600 0.095 0.000 1.064 6 E CA -0.126 56.350 56.400 0.126 0.000 0.886 6 E CB 1.321 31.140 29.700 0.199 0.000 1.036 6 E HN 0.676 nan 8.360 nan 0.000 0.413 7 S N -0.644 115.123 115.700 0.111 0.000 2.672 7 S HA 0.709 5.178 4.470 -0.001 0.000 0.271 7 S C 0.596 175.212 174.600 0.027 0.000 1.171 7 S CA -0.491 57.740 58.200 0.053 0.000 0.817 7 S CB 1.344 64.566 63.200 0.036 0.000 1.150 7 S HN 1.020 nan 8.310 nan 0.000 0.478 8 G N -0.573 108.220 108.800 -0.011 0.000 2.175 8 G HA2 0.029 3.988 3.960 -0.001 0.000 0.244 8 G HA3 0.029 3.988 3.960 -0.001 0.000 0.244 8 G C 0.733 175.571 174.900 -0.103 0.000 0.982 8 G CA 0.238 45.307 45.100 -0.052 0.000 0.641 8 G HN 1.564 nan 8.290 nan 0.000 0.527 9 G N -0.452 108.293 108.800 -0.092 0.000 2.684 9 G HA2 0.721 4.680 3.960 -0.001 0.000 0.255 9 G HA3 0.721 4.680 3.960 -0.001 0.000 0.255 9 G C 0.659 175.507 174.900 -0.086 0.000 1.219 9 G CA 0.986 46.018 45.100 -0.114 0.000 0.901 9 G HN 1.746 nan 8.290 nan 0.000 0.548 10 G N -1.586 107.163 108.800 -0.084 0.000 2.333 10 G HA2 0.484 4.443 3.960 -0.001 0.000 0.288 10 G HA3 0.484 4.443 3.960 -0.001 0.000 0.288 10 G C -1.940 172.927 174.900 -0.055 0.000 1.286 10 G CA -0.415 44.649 45.100 -0.060 0.000 0.865 10 G HN 1.286 nan 8.290 nan 0.000 0.506 11 L N 1.035 122.232 121.223 -0.043 0.000 2.305 11 L HA 0.830 5.169 4.340 -0.001 0.000 0.284 11 L C 0.107 176.955 176.870 -0.037 0.000 1.013 11 L CA -0.818 54.003 54.840 -0.032 0.000 0.819 11 L CB 1.361 43.408 42.059 -0.020 0.000 1.227 11 L HN 1.263 nan 8.230 nan 0.000 0.417 12 V N 1.718 121.609 119.914 -0.037 0.000 3.074 12 V HA 0.631 4.750 4.120 -0.001 0.000 0.314 12 V C -0.277 175.803 176.094 -0.023 0.000 1.117 12 V CA -0.898 61.380 62.300 -0.036 0.000 1.014 12 V CB 1.639 33.431 31.823 -0.052 0.000 1.057 12 V HN 0.825 nan 8.190 nan 0.000 0.438 13 Q N 1.291 121.079 119.800 -0.020 0.000 2.312 13 Q HA 0.410 4.749 4.340 -0.001 0.000 0.236 13 Q C -2.449 173.545 176.000 -0.010 0.000 0.965 13 Q CA -1.662 54.133 55.803 -0.012 0.000 0.894 13 Q CB 0.975 29.706 28.738 -0.012 0.000 1.225 13 Q HN 0.579 nan 8.270 nan 0.000 0.478 14 P HA -0.079 nan 4.420 nan 0.000 0.264 14 P C 0.345 177.643 177.300 -0.003 0.000 1.183 14 P CA 1.152 64.252 63.100 0.001 0.000 0.763 14 P CB 0.329 32.031 31.700 0.004 0.000 0.807 15 G N 1.520 110.319 108.800 -0.001 0.000 2.217 15 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.246 15 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.246 15 G C 0.658 175.549 174.900 -0.014 0.000 0.990 15 G CA -0.105 44.991 45.100 -0.005 0.000 0.627 15 G HN 0.888 nan 8.290 nan 0.000 0.522 16 G N -0.147 108.640 108.800 -0.021 0.000 2.588 16 G HA2 0.692 4.651 3.960 -0.001 0.000 0.278 16 G HA3 0.692 4.651 3.960 -0.001 0.000 0.278 16 G C 0.321 175.189 174.900 -0.053 0.000 1.307 16 G CA 1.008 46.086 45.100 -0.037 0.000 1.016 16 G HN 1.763 nan 8.290 nan 0.000 0.503 17 S N -1.619 114.035 115.700 -0.077 0.000 2.588 17 S HA 0.791 5.260 4.470 -0.001 0.000 0.275 17 S C -0.998 173.513 174.600 -0.149 0.000 1.130 17 S CA -0.845 57.285 58.200 -0.116 0.000 0.855 17 S CB 1.874 65.014 63.200 -0.101 0.000 1.116 17 S HN 0.552 nan 8.310 nan 0.000 0.472 18 L N 0.667 121.757 121.223 -0.221 0.000 2.376 18 L HA 0.663 5.002 4.340 -0.001 0.000 0.258 18 L C -0.407 176.301 176.870 -0.270 0.000 1.013 18 L CA -0.803 53.894 54.840 -0.239 0.000 0.822 18 L CB 2.463 44.343 42.059 -0.298 0.000 1.388 18 L HN 0.792 nan 8.230 nan 0.000 0.413 19 R N 2.227 122.601 120.500 -0.211 0.000 2.412 19 R HA 0.548 4.887 4.340 -0.001 0.000 0.304 19 R C -1.398 174.806 176.300 -0.161 0.000 1.066 19 R CA -0.510 55.483 56.100 -0.179 0.000 0.923 19 R CB 0.804 31.050 30.300 -0.090 0.000 1.156 19 R HN 0.558 nan 8.270 nan 0.000 0.513 20 L N 2.591 123.649 121.223 -0.275 0.000 2.418 20 L HA 0.418 4.757 4.340 -0.001 0.000 0.265 20 L C 0.436 177.312 176.870 0.011 0.000 1.143 20 L CA -0.369 54.332 54.840 -0.232 0.000 0.809 20 L CB 1.485 43.187 42.059 -0.595 0.000 1.124 20 L HN 0.678 nan 8.230 nan 0.000 0.456 21 S N 0.251 116.041 115.700 0.150 0.000 2.632 21 S HA 0.611 5.080 4.470 -0.001 0.000 0.289 21 S C -1.035 173.745 174.600 0.301 0.000 1.115 21 S CA -0.869 57.468 58.200 0.228 0.000 0.889 21 S CB 2.013 65.293 63.200 0.133 0.000 1.116 21 S HN 0.709 nan 8.310 nan 0.000 0.486 22 c N 1.800 120.499 118.600 0.165 0.000 2.481 22 c HA 0.846 5.416 4.570 -0.001 0.000 0.324 22 c C 0.012 174.033 174.090 -0.116 0.000 1.170 22 c CA -0.010 56.328 56.329 0.015 0.000 1.361 22 c CB -0.065 42.358 42.510 -0.145 0.000 1.977 22 c HN 1.231 nan 8.230 nan 0.000 0.459 23 A N 4.626 127.371 122.820 -0.125 0.000 2.276 23 A HA 0.831 5.150 4.320 -0.001 0.000 0.316 23 A C 0.248 177.685 177.584 -0.246 0.000 1.229 23 A CA 0.225 52.147 52.037 -0.193 0.000 0.851 23 A CB 0.739 19.666 19.000 -0.121 0.000 1.165 23 A HN 1.686 nan 8.150 nan 0.000 0.513 30 S N 1.485 117.137 115.700 -0.080 0.000 2.469 30 S HA -0.090 4.379 4.470 -0.001 0.000 0.238 30 S C 1.207 175.705 174.600 -0.169 0.000 0.998 30 S CA 1.334 59.406 58.200 -0.214 0.000 0.957 30 S CB -0.423 62.738 63.200 -0.064 0.000 0.764 30 S HN 0.436 nan 8.310 nan 0.000 0.514 31 N N 0.174 118.812 118.700 -0.102 0.000 2.463 31 N HA 0.069 4.808 4.740 -0.001 0.000 0.181 31 N C -0.504 174.831 175.510 -0.292 0.000 1.078 31 N CA 0.453 53.385 53.050 -0.196 0.000 0.902 31 N CB 0.022 38.364 38.487 -0.241 0.000 0.970 31 N HN 0.436 nan 8.380 nan 0.000 0.451 32 Y N 1.062 121.257 120.300 -0.176 0.000 2.330 32 Y HA 0.333 4.884 4.550 0.001 0.000 0.336 32 Y C 0.765 176.565 175.900 -0.166 0.000 1.036 32 Y CA -0.866 57.151 58.100 -0.138 0.000 1.125 32 Y CB 1.058 39.478 38.460 -0.068 0.000 1.194 32 Y HN -0.340 nan 8.280 nan 0.000 0.469 33 R N 2.937 123.458 120.500 0.035 0.000 2.694 33 R HA 0.308 4.647 4.340 -0.001 0.000 0.268 33 R C -0.510 175.899 176.300 0.182 0.000 1.061 33 R CA -0.080 56.053 56.100 0.055 0.000 1.133 33 R CB 0.360 30.687 30.300 0.045 0.000 1.020 33 R HN 0.514 nan 8.270 nan 0.000 0.475 34 M N 0.354 120.087 119.600 0.221 0.000 2.662 34 M HA 0.506 4.985 4.480 -0.001 0.000 0.310 34 M C 0.127 176.783 176.300 0.594 0.000 1.204 34 M CA -0.733 54.785 55.300 0.363 0.000 0.891 34 M CB 2.126 34.898 32.600 0.287 0.000 1.732 34 M HN 0.782 nan 8.290 nan 0.000 0.467 35 G N 0.251 109.322 108.800 0.453 0.000 2.660 35 G HA2 0.703 4.662 3.960 -0.001 0.000 0.294 35 G HA3 0.703 4.662 3.960 -0.001 0.000 0.294 35 G C -2.587 172.213 174.900 -0.165 0.000 1.369 35 G CA -0.505 44.765 45.100 0.283 0.000 0.912 35 G HN 0.648 nan 8.290 nan 0.000 0.479 36 W N -0.041 121.115 121.300 -0.240 0.000 2.632 36 W HA 0.748 5.404 4.660 -0.005 0.000 0.328 36 W C -0.797 175.515 176.519 -0.346 0.000 1.044 36 W CA -0.565 56.654 57.345 -0.210 0.000 1.225 36 W CB 2.128 31.374 29.460 -0.356 0.000 1.396 36 W HN 0.334 nan 8.180 nan 0.000 0.499 37 F N 1.678 121.769 119.950 0.234 0.000 2.611 37 F HA 0.669 5.194 4.527 -0.003 0.000 0.324 37 F C 0.108 175.991 175.800 0.138 0.000 1.061 37 F CA -1.415 56.681 58.000 0.159 0.000 0.954 37 F CB 1.993 41.089 39.000 0.160 0.000 1.301 37 F HN 0.205 nan 8.300 nan 0.000 0.482 38 R N 1.084 121.688 120.500 0.173 0.000 2.698 38 R HA 0.584 4.923 4.340 -0.001 0.000 0.275 38 R C -1.917 174.427 176.300 0.073 0.000 1.001 38 R CA -1.021 55.007 56.100 -0.121 0.000 0.896 38 R CB 2.280 32.080 30.300 -0.833 0.000 1.218 38 R HN 0.725 nan 8.270 nan 0.000 0.462 39 Q N 2.126 122.003 119.800 0.128 0.000 2.320 39 Q HA 0.547 4.886 4.340 -0.001 0.000 0.268 39 Q C -1.411 174.633 176.000 0.074 0.000 1.023 39 Q CA -0.534 55.350 55.803 0.136 0.000 0.744 39 Q CB 2.141 31.009 28.738 0.217 0.000 1.246 39 Q HN 0.815 nan 8.270 nan 0.000 0.462 40 A N 4.592 127.437 122.820 0.042 0.000 2.279 40 A HA 0.731 5.050 4.320 -0.001 0.000 0.303 40 A C -2.424 175.185 177.584 0.041 0.000 1.108 40 A CA -1.537 50.523 52.037 0.038 0.000 0.830 40 A CB 0.201 19.219 19.000 0.030 0.000 1.106 40 A HN 0.598 nan 8.150 nan 0.000 0.493 41 P HA 0.251 nan 4.420 nan 0.000 0.264 41 P C 0.852 178.168 177.300 0.026 0.000 1.193 41 P CA 1.849 64.968 63.100 0.032 0.000 0.763 41 P CB 0.466 32.184 31.700 0.029 0.000 0.810 42 G N 1.646 110.459 108.800 0.022 0.000 2.179 42 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 42 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 42 G C -0.060 174.851 174.900 0.019 0.000 1.010 42 G CA 0.078 45.188 45.100 0.018 0.000 0.736 42 G HN 0.569 nan 8.290 nan 0.000 0.513 43 K N -0.170 120.244 120.400 0.023 0.000 2.426 43 K HA 0.403 4.722 4.320 -0.001 0.000 0.251 43 K C -0.218 176.398 176.600 0.027 0.000 0.941 43 K CA -1.044 55.259 56.287 0.026 0.000 0.808 43 K CB 1.752 34.271 32.500 0.031 0.000 1.265 43 K HN 0.096 nan 8.250 nan 0.000 0.432 44 E N 1.724 121.941 120.200 0.029 0.000 2.398 44 E HA -0.011 4.338 4.350 -0.001 0.000 0.263 44 E C 0.118 176.749 176.600 0.052 0.000 1.046 44 E CA -0.014 56.404 56.400 0.029 0.000 0.908 44 E CB 0.599 30.318 29.700 0.033 0.000 0.963 44 E HN 0.370 nan 8.360 nan 0.000 0.431 45 R N 1.926 122.450 120.500 0.041 0.000 2.537 45 R HA -0.098 4.241 4.340 -0.001 0.000 0.281 45 R C -0.119 176.299 176.300 0.195 0.000 0.988 45 R CA 0.644 56.797 56.100 0.087 0.000 1.077 45 R CB 0.303 30.594 30.300 -0.014 0.000 0.932 45 R HN 0.479 nan 8.270 nan 0.000 0.409 46 E N 4.688 125.037 120.200 0.248 0.000 2.187 46 E HA 0.164 4.513 4.350 -0.001 0.000 0.268 46 E C -1.205 175.575 176.600 0.300 0.000 0.896 46 E CA -1.067 55.475 56.400 0.238 0.000 0.766 46 E CB 0.683 30.444 29.700 0.102 0.000 1.142 46 E HN 0.548 nan 8.360 nan 0.000 0.408 47 F N 4.671 124.667 119.950 0.075 0.000 2.572 47 F HA 0.053 4.579 4.527 -0.001 0.000 0.370 47 F C 0.075 175.745 175.800 -0.217 0.000 1.103 47 F CA 0.299 58.085 58.000 -0.356 0.000 1.286 47 F CB 0.865 39.747 39.000 -0.196 0.000 1.105 47 F HN 0.321 nan 8.300 nan 0.000 0.583 48 V N 4.025 123.267 119.914 -1.120 0.000 2.948 48 V HA 0.540 4.659 4.120 -0.001 0.000 0.234 48 V C 0.400 175.896 176.094 -0.997 0.000 1.205 48 V CA 0.613 62.483 62.300 -0.717 0.000 1.234 48 V CB -0.060 31.650 31.823 -0.188 0.000 1.020 48 V HN 0.990 nan 8.190 nan 0.000 0.491 49 A N -1.079 121.044 122.820 -1.162 0.000 2.608 49 A HA 0.709 5.028 4.320 -0.001 0.000 0.292 49 A C -0.828 176.791 177.584 0.058 0.000 1.066 49 A CA 0.066 51.772 52.037 -0.551 0.000 0.676 49 A CB 1.824 20.742 19.000 -0.137 0.000 1.277 49 A HN 0.058 nan 8.150 nan 0.000 0.413 50 T N 0.319 115.163 114.554 0.482 0.000 2.906 50 T HA 0.756 5.105 4.350 -0.001 0.000 0.295 50 T C -1.379 173.521 174.700 0.334 0.000 1.075 50 T CA -0.337 62.154 62.100 0.651 0.000 1.005 50 T CB 0.943 70.228 68.868 0.695 0.000 1.136 50 T HN 1.134 nan 8.240 nan 0.000 0.498 51 I N 2.535 123.185 120.570 0.134 0.000 2.722 51 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 51 I C 0.196 176.269 176.117 -0.072 0.000 1.161 51 I CA -0.609 60.573 61.300 -0.197 0.000 1.032 51 I CB 2.253 39.762 38.000 -0.819 0.000 1.244 51 I HN 0.838 nan 8.210 nan 0.000 0.421 52 S N 4.403 120.061 115.700 -0.071 0.000 2.589 52 S HA 0.154 4.623 4.470 -0.001 0.000 0.265 52 S C 0.742 175.288 174.600 -0.090 0.000 1.342 52 S CA -0.213 57.964 58.200 -0.038 0.000 1.005 52 S CB 1.343 64.527 63.200 -0.027 0.000 0.909 52 S HN 0.750 nan 8.310 nan 0.000 0.555 53 Q N 1.349 121.098 119.800 -0.084 0.000 2.077 53 Q HA -0.122 4.218 4.340 -0.001 0.000 0.206 53 Q C 2.523 178.443 176.000 -0.134 0.000 0.989 53 Q CA 2.239 57.961 55.803 -0.134 0.000 0.853 53 Q CB -0.628 28.038 28.738 -0.119 0.000 0.907 53 Q HN 0.979 nan 8.270 nan 0.000 0.418 54 S N -1.491 114.159 115.700 -0.083 0.000 2.481 54 S HA 0.113 4.582 4.470 -0.001 0.000 0.231 54 S C 1.641 176.208 174.600 -0.055 0.000 0.996 54 S CA 0.581 58.745 58.200 -0.059 0.000 0.942 54 S CB -0.004 63.176 63.200 -0.033 0.000 0.768 54 S HN 0.586 nan 8.310 nan 0.000 0.520 55 G N 0.499 109.251 108.800 -0.080 0.000 2.176 55 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.253 55 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.253 55 G C 0.868 175.738 174.900 -0.050 0.000 0.979 55 G CA 0.132 45.183 45.100 -0.081 0.000 0.641 55 G HN 1.294 nan 8.290 nan 0.000 0.530 56 A N -0.640 122.159 122.820 -0.035 0.000 2.123 56 A HA 0.761 5.080 4.320 -0.001 0.000 0.214 56 A C 1.345 178.919 177.584 -0.017 0.000 1.152 56 A CA 1.886 53.914 52.037 -0.014 0.000 0.728 56 A CB 0.039 19.035 19.000 -0.008 0.000 0.814 56 A HN 2.103 nan 8.150 nan 0.000 0.464 57 A N -0.120 122.675 122.820 -0.041 0.000 2.374 57 A HA 0.658 4.977 4.320 -0.001 0.000 0.305 57 A C -0.109 177.431 177.584 -0.073 0.000 1.053 57 A CA 0.112 52.120 52.037 -0.049 0.000 0.726 57 A CB 0.889 19.849 19.000 -0.067 0.000 1.229 57 A HN 0.558 nan 8.150 nan 0.000 0.431 58 T N -1.072 113.447 114.554 -0.058 0.000 2.916 58 T HA 0.899 5.248 4.350 -0.001 0.000 0.292 58 T C -0.398 174.235 174.700 -0.113 0.000 1.055 58 T CA -0.228 61.809 62.100 -0.106 0.000 1.009 58 T CB 1.896 70.693 68.868 -0.118 0.000 1.118 58 T HN 2.024 nan 8.240 nan 0.000 0.497 59 A N 1.062 123.798 122.820 -0.140 0.000 2.486 59 A HA 0.762 5.081 4.320 -0.001 0.000 0.300 59 A C -1.904 175.634 177.584 -0.076 0.000 1.048 59 A CA -0.938 51.099 52.037 -0.000 0.000 0.696 59 A CB 1.112 20.198 19.000 0.142 0.000 1.278 59 A HN 0.799 nan 8.150 nan 0.000 0.405 60 Y N 0.716 121.167 120.300 0.250 0.000 2.446 60 Y HA 0.611 5.160 4.550 -0.002 0.000 0.345 60 Y C 0.807 176.807 175.900 0.168 0.000 0.984 60 Y CA -0.256 57.925 58.100 0.135 0.000 1.058 60 Y CB 2.090 40.586 38.460 0.061 0.000 1.220 60 Y HN 0.949 nan 8.280 nan 0.000 0.455 61 A N 1.278 124.201 122.820 0.170 0.000 2.531 61 A HA -0.013 4.306 4.320 -0.001 0.000 0.236 61 A C 1.158 178.801 177.584 0.098 0.000 1.062 61 A CA 0.315 52.458 52.037 0.177 0.000 0.760 61 A CB -0.025 18.985 19.000 0.017 0.000 0.995 61 A HN 1.004 nan 8.150 nan 0.000 0.501 62 D N 1.389 121.848 120.400 0.098 0.000 2.182 62 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 62 D C 2.043 178.326 176.300 -0.029 0.000 0.986 62 D CA 2.192 56.217 54.000 0.042 0.000 0.847 62 D CB 0.053 40.882 40.800 0.048 0.000 0.942 62 D HN 0.623 nan 8.370 nan 0.000 0.467 63 S N -0.876 114.795 115.700 -0.047 0.000 2.469 63 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 63 S C 1.857 176.318 174.600 -0.231 0.000 0.998 63 S CA 1.205 59.344 58.200 -0.102 0.000 0.957 63 S CB -0.148 63.005 63.200 -0.079 0.000 0.764 63 S HN 0.351 nan 8.310 nan 0.000 0.514 64 V N -3.132 116.590 119.914 -0.319 0.000 3.485 64 V HA 0.442 4.561 4.120 -0.001 0.000 0.280 64 V C 0.372 176.203 176.094 -0.438 0.000 1.495 64 V CA -0.513 61.395 62.300 -0.653 0.000 1.018 64 V CB -0.558 30.507 31.823 -1.264 0.000 0.818 64 V HN 0.259 nan 8.190 nan 0.000 0.436 65 K N 1.374 121.643 120.400 -0.219 0.000 2.489 65 K HA 0.407 4.726 4.320 -0.001 0.000 0.278 65 K C 1.309 177.794 176.600 -0.192 0.000 1.000 65 K CA 1.370 57.538 56.287 -0.198 0.000 1.012 65 K CB 0.321 32.803 32.500 -0.030 0.000 0.903 65 K HN 0.854 nan 8.250 nan 0.000 0.485 66 G N 3.722 112.384 108.800 -0.229 0.000 2.234 66 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.235 66 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.235 66 G C 0.895 175.736 174.900 -0.098 0.000 0.997 66 G CA 0.379 45.397 45.100 -0.137 0.000 0.623 66 G HN 0.706 nan 8.290 nan 0.000 0.514 67 R N -1.300 119.146 120.500 -0.091 0.000 2.287 67 R HA 0.396 4.735 4.340 -0.001 0.000 0.197 67 R C 0.078 176.539 176.300 0.268 0.000 0.900 67 R CA 0.138 56.277 56.100 0.066 0.000 1.052 67 R CB 0.426 30.782 30.300 0.094 0.000 1.117 67 R HN 0.245 nan 8.270 nan 0.000 0.568 68 F N 0.670 120.496 119.950 -0.206 0.000 2.458 68 F HA 0.434 4.961 4.527 0.001 0.000 0.330 68 F C 0.166 175.848 175.800 -0.196 0.000 1.082 68 F CA -1.121 56.782 58.000 -0.162 0.000 0.995 68 F CB 2.008 40.957 39.000 -0.084 0.000 1.170 68 F HN -0.316 nan 8.300 nan 0.000 0.478 69 T N 3.723 118.378 114.554 0.169 0.000 2.881 69 T HA 0.326 4.675 4.350 -0.001 0.000 0.291 69 T C -1.467 173.493 174.700 0.432 0.000 0.990 69 T CA -0.364 61.898 62.100 0.271 0.000 0.976 69 T CB 0.973 69.925 68.868 0.139 0.000 0.970 69 T HN 0.255 nan 8.240 nan 0.000 0.438 70 F N 4.504 124.714 119.950 0.432 0.000 2.415 70 F HA 0.707 5.233 4.527 -0.003 0.000 0.348 70 F C 0.225 176.199 175.800 0.290 0.000 1.119 70 F CA -1.414 56.786 58.000 0.334 0.000 1.069 70 F CB 0.753 39.928 39.000 0.292 0.000 1.124 70 F HN 0.602 nan 8.300 nan 0.000 0.472 71 S N 6.811 122.834 115.700 0.540 0.000 2.627 71 S HA 0.911 5.380 4.470 -0.001 0.000 0.283 71 S C -0.939 173.845 174.600 0.306 0.000 1.127 71 S CA -1.106 57.269 58.200 0.291 0.000 0.863 71 S CB 3.012 66.400 63.200 0.313 0.000 1.121 71 S HN 0.900 nan 8.310 nan 0.000 0.479 72 R N -0.033 120.586 120.500 0.198 0.000 2.808 72 R HA 0.679 5.018 4.340 -0.001 0.000 0.272 72 R C -2.118 174.340 176.300 0.264 0.000 0.995 72 R CA -0.701 55.527 56.100 0.213 0.000 0.917 72 R CB 1.640 32.001 30.300 0.101 0.000 1.217 72 R HN 0.594 nan 8.270 nan 0.000 0.471 73 D N 1.011 121.584 120.400 0.289 0.000 2.420 73 D HA 0.228 4.868 4.640 -0.001 0.000 0.255 73 D C -0.406 176.058 176.300 0.273 0.000 1.185 73 D CA -0.460 53.702 54.000 0.269 0.000 0.904 73 D CB 1.138 42.138 40.800 0.334 0.000 1.102 73 D HN 0.734 nan 8.370 nan 0.000 0.534 74 N N 1.551 120.396 118.700 0.242 0.000 2.166 74 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 74 N C 1.776 177.427 175.510 0.236 0.000 1.019 74 N CA 1.182 54.407 53.050 0.293 0.000 0.856 74 N CB 0.278 38.837 38.487 0.120 0.000 0.993 74 N HN 0.434 nan 8.380 nan 0.000 0.426 75 A N 0.773 123.683 122.820 0.149 0.000 2.019 75 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 75 A C 1.978 179.614 177.584 0.087 0.000 1.164 75 A CA 1.353 53.453 52.037 0.105 0.000 0.644 75 A CB -0.141 18.907 19.000 0.081 0.000 0.805 75 A HN 0.158 nan 8.150 nan 0.000 0.449 76 K N -1.219 119.237 120.400 0.093 0.000 2.358 76 K HA 0.107 4.426 4.320 -0.001 0.000 0.197 76 K C -0.334 176.234 176.600 -0.054 0.000 1.025 76 K CA 0.250 56.562 56.287 0.042 0.000 1.104 76 K CB -0.015 32.536 32.500 0.085 0.000 0.855 76 K HN 0.588 nan 8.250 nan 0.000 0.531 77 N N 0.809 119.460 118.700 -0.082 0.000 2.727 77 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 77 N C -1.467 173.653 175.510 -0.650 0.000 1.048 77 N CA 0.290 53.022 53.050 -0.530 0.000 0.714 77 N CB -0.863 37.361 38.487 -0.438 0.000 0.959 77 N HN 0.120 nan 8.380 nan 0.000 0.544 78 L N 0.327 121.348 121.223 -0.337 0.000 2.370 78 L HA 0.650 4.989 4.340 -0.001 0.000 0.266 78 L C -0.153 176.548 176.870 -0.280 0.000 1.002 78 L CA -0.884 53.745 54.840 -0.352 0.000 0.818 78 L CB 1.800 43.651 42.059 -0.347 0.000 1.325 78 L HN -0.000 nan 8.230 nan 0.000 0.418 79 L N 1.810 122.858 121.223 -0.291 0.000 2.333 79 L HA 0.589 4.929 4.340 -0.001 0.000 0.269 79 L C -1.473 175.249 176.870 -0.246 0.000 1.010 79 L CA -0.820 53.998 54.840 -0.036 0.000 0.818 79 L CB 1.913 44.202 42.059 0.383 0.000 1.306 79 L HN 0.386 nan 8.230 nan 0.000 0.430 80 Y N 1.920 122.514 120.300 0.489 0.000 2.442 80 Y HA 0.591 5.139 4.550 -0.003 0.000 0.344 80 Y C -0.697 175.393 175.900 0.317 0.000 0.976 80 Y CA -0.802 57.494 58.100 0.326 0.000 1.040 80 Y CB 2.083 40.658 38.460 0.191 0.000 1.228 80 Y HN 0.264 nan 8.280 nan 0.000 0.451 81 L N 3.137 124.417 121.223 0.095 0.000 2.377 81 L HA 0.426 4.766 4.340 -0.001 0.000 0.270 81 L C -0.486 176.193 176.870 -0.319 0.000 0.991 81 L CA -0.535 54.145 54.840 -0.266 0.000 0.851 81 L CB 1.294 42.706 42.059 -1.079 0.000 1.218 81 L HN 0.725 nan 8.230 nan 0.000 0.420 82 E N 5.202 125.298 120.200 -0.173 0.000 2.259 82 E HA 0.343 4.692 4.350 -0.001 0.000 0.281 82 E C -1.171 175.181 176.600 -0.414 0.000 1.037 82 E CA -0.241 56.026 56.400 -0.221 0.000 0.854 82 E CB 0.706 30.354 29.700 -0.087 0.000 1.051 82 E HN 0.654 nan 8.360 nan 0.000 0.409 83 M N 6.054 125.328 119.600 -0.542 0.000 2.046 83 M HA 0.329 4.808 4.480 -0.001 0.000 0.309 83 M C -0.934 175.177 176.300 -0.316 0.000 0.935 83 M CA -0.400 54.405 55.300 -0.824 0.000 0.915 83 M CB 1.168 33.053 32.600 -1.192 0.000 1.474 83 M HN 0.330 nan 8.290 nan 0.000 0.415 84 L N 1.136 122.312 121.223 -0.079 0.000 2.352 84 L HA 0.576 4.915 4.340 -0.001 0.000 0.269 84 L C 0.743 177.645 176.870 0.053 0.000 1.034 84 L CA -0.866 53.965 54.840 -0.014 0.000 0.806 84 L CB 1.717 43.775 42.059 -0.002 0.000 1.244 84 L HN 0.805 nan 8.230 nan 0.000 0.447 85 S N 1.136 116.847 115.700 0.018 0.000 3.628 85 S HA -0.148 4.321 4.470 -0.001 0.000 0.373 85 S C -0.113 174.517 174.600 0.049 0.000 0.968 85 S CA 0.148 58.364 58.200 0.026 0.000 1.215 85 S CB -1.604 61.609 63.200 0.023 0.000 0.912 85 S HN 0.365 nan 8.310 nan 0.000 0.495 86 L N 1.140 122.387 121.223 0.039 0.000 2.439 86 L HA 0.339 4.678 4.340 -0.001 0.000 0.269 86 L C 0.815 177.710 176.870 0.042 0.000 1.179 86 L CA 0.242 55.118 54.840 0.060 0.000 0.828 86 L CB 0.372 42.442 42.059 0.017 0.000 1.106 86 L HN 0.253 nan 8.230 nan 0.000 0.467 87 E N 2.058 122.291 120.200 0.055 0.000 2.392 87 E HA 0.308 4.657 4.350 -0.001 0.000 0.269 87 E C -1.930 174.696 176.600 0.044 0.000 0.924 87 E CA -1.989 54.434 56.400 0.038 0.000 0.784 87 E CB 1.476 31.194 29.700 0.030 0.000 1.292 87 E HN 0.150 nan 8.360 nan 0.000 0.447 88 P HA -0.224 nan 4.420 nan 0.000 0.217 88 P C 0.844 178.172 177.300 0.047 0.000 1.151 88 P CA 1.725 64.846 63.100 0.035 0.000 0.849 88 P CB 0.221 31.936 31.700 0.025 0.000 0.787 89 E N -0.997 119.229 120.200 0.044 0.000 2.472 89 E HA -0.138 4.211 4.350 -0.001 0.000 0.200 89 E C 0.838 177.483 176.600 0.074 0.000 1.046 89 E CA 0.675 57.104 56.400 0.047 0.000 0.871 89 E CB -0.783 28.936 29.700 0.031 0.000 0.806 89 E HN 0.273 nan 8.360 nan 0.000 0.533 90 D N 1.356 121.820 120.400 0.108 0.000 2.349 90 D HA -0.020 4.620 4.640 -0.001 0.000 0.224 90 D C -0.022 176.426 176.300 0.247 0.000 1.029 90 D CA 0.471 54.592 54.000 0.201 0.000 0.879 90 D CB 0.117 41.063 40.800 0.243 0.000 0.906 90 D HN 0.078 nan 8.370 nan 0.000 0.528 91 T N 1.478 116.124 114.554 0.153 0.000 2.867 91 T HA 0.403 4.752 4.350 -0.001 0.000 0.297 91 T C 0.238 175.027 174.700 0.148 0.000 0.989 91 T CA 0.070 62.257 62.100 0.144 0.000 1.159 91 T CB 0.912 69.828 68.868 0.081 0.000 0.928 91 T HN 0.166 nan 8.240 nan 0.000 0.538 92 A N 2.969 125.907 122.820 0.197 0.000 2.489 92 A HA 0.542 4.861 4.320 -0.001 0.000 0.293 92 A C -1.023 176.645 177.584 0.141 0.000 1.004 92 A CA -0.875 51.221 52.037 0.097 0.000 0.626 92 A CB 0.655 19.602 19.000 -0.089 0.000 1.345 92 A HN 0.569 nan 8.150 nan 0.000 0.447 93 V N 1.352 121.285 119.914 0.033 0.000 2.488 93 V HA 0.366 4.486 4.120 -0.001 0.000 0.277 93 V C -0.823 175.142 176.094 -0.216 0.000 1.046 93 V CA 0.187 62.441 62.300 -0.077 0.000 0.986 93 V CB 0.205 31.918 31.823 -0.183 0.000 0.989 93 V HN 0.634 nan 8.190 nan 0.000 0.475 94 Y N 4.440 124.598 120.300 -0.237 0.000 2.330 94 Y HA 0.602 5.150 4.550 -0.002 0.000 0.336 94 Y C -0.299 175.563 175.900 -0.062 0.000 1.036 94 Y CA -0.669 57.422 58.100 -0.016 0.000 1.125 94 Y CB 1.291 39.776 38.460 0.042 0.000 1.194 94 Y HN 0.534 nan 8.280 nan 0.000 0.469 95 Y N 1.564 122.146 120.300 0.470 0.000 2.409 95 Y HA 0.465 5.014 4.550 -0.001 0.000 0.343 95 Y C -0.025 175.938 175.900 0.106 0.000 0.973 95 Y CA -1.166 57.109 58.100 0.291 0.000 1.064 95 Y CB 1.479 40.075 38.460 0.227 0.000 1.207 95 Y HN 0.684 nan 8.280 nan 0.000 0.452 96 c N 2.868 121.387 118.600 -0.135 0.000 2.405 96 c HA 0.960 5.529 4.570 -0.001 0.000 0.365 96 c C -0.068 173.916 174.090 -0.177 0.000 1.233 96 c CA -0.122 55.857 56.329 -0.584 0.000 2.230 96 c CB -0.685 41.272 42.510 -0.922 0.000 2.443 96 c HN 0.951 nan 8.230 nan 0.000 0.556 97 A N 3.437 126.134 122.820 -0.204 0.000 2.572 97 A HA 0.898 5.217 4.320 -0.001 0.000 0.295 97 A C -0.852 176.730 177.584 -0.004 0.000 1.072 97 A CA -0.028 51.873 52.037 -0.226 0.000 0.691 97 A CB 1.245 19.976 19.000 -0.448 0.000 1.291 97 A HN 2.113 nan 8.150 nan 0.000 0.404 98 A N 0.536 123.343 122.820 -0.022 0.000 2.331 98 A HA 0.815 5.134 4.320 -0.001 0.000 0.320 98 A C -0.166 177.531 177.584 0.188 0.000 1.138 98 A CA -0.126 51.966 52.037 0.092 0.000 0.790 98 A CB 1.229 20.076 19.000 -0.256 0.000 1.206 98 A HN 1.736 nan 8.150 nan 0.000 0.470 99 S N 0.853 116.701 115.700 0.246 0.000 2.482 99 S HA 0.475 4.944 4.470 -0.001 0.000 0.303 99 S C 0.937 175.601 174.600 0.107 0.000 1.091 99 S CA 0.124 58.309 58.200 -0.026 0.000 1.057 99 S CB 1.206 64.082 63.200 -0.539 0.000 1.031 99 S HN 1.387 nan 8.310 nan 0.000 0.485 100 S N 3.777 119.466 115.700 -0.019 0.000 2.575 100 S HA 0.222 4.692 4.470 -0.001 0.000 0.215 100 S C 0.469 174.922 174.600 -0.245 0.000 0.966 100 S CA -0.455 57.583 58.200 -0.271 0.000 0.911 100 S CB -0.110 62.919 63.200 -0.284 0.000 0.780 100 S HN 0.652 nan 8.310 nan 0.000 0.514 101 R N 1.679 122.058 120.500 -0.202 0.000 2.502 101 R HA 0.181 4.520 4.340 -0.001 0.000 0.292 101 R C 1.189 177.363 176.300 -0.209 0.000 0.998 101 R CA -0.076 55.906 56.100 -0.197 0.000 1.056 101 R CB -0.068 30.122 30.300 -0.182 0.000 0.939 101 R HN 0.141 nan 8.270 nan 0.000 0.411 102 V N 3.373 123.111 119.914 -0.292 0.000 2.255 102 V HA -0.103 4.016 4.120 -0.001 0.000 0.243 102 V C 0.809 176.723 176.094 -0.299 0.000 1.038 102 V CA 1.539 63.592 62.300 -0.412 0.000 1.008 102 V CB -0.315 31.086 31.823 -0.704 0.000 0.645 102 V HN 0.411 nan 8.190 nan 0.000 0.449 103 F N -1.501 118.424 119.950 -0.040 0.000 2.399 103 F HA 0.448 4.974 4.527 -0.001 0.000 0.328 103 F C -0.038 175.768 175.800 0.011 0.000 1.084 103 F CA -2.003 55.996 58.000 -0.001 0.000 1.053 103 F CB 0.139 39.136 39.000 -0.006 0.000 1.209 103 F HN 0.031 nan 8.300 nan 0.000 0.502 104 Y N 2.068 122.471 120.300 0.171 0.000 2.442 104 Y HA 0.417 4.966 4.550 -0.002 0.000 0.330 104 Y C 0.342 176.275 175.900 0.054 0.000 1.129 104 Y CA -0.079 58.063 58.100 0.072 0.000 1.365 104 Y CB 0.273 38.764 38.460 0.051 0.000 1.233 104 Y HN 0.735 nan 8.280 nan 0.000 0.529 105 T N 0.777 114.896 114.554 -0.726 0.000 2.812 105 T HA 0.212 4.561 4.350 -0.001 0.000 0.294 105 T C 0.525 174.731 174.700 -0.823 0.000 1.159 105 T CA -0.342 61.401 62.100 -0.595 0.000 1.008 105 T CB 1.291 70.018 68.868 -0.234 0.000 1.289 105 T HN 0.721 nan 8.240 nan 0.000 0.514 106 E N 0.325 120.271 120.200 -0.423 0.000 2.331 106 E HA -0.108 4.241 4.350 -0.001 0.000 0.199 106 E C 1.506 177.955 176.600 -0.251 0.000 1.008 106 E CA 1.197 57.425 56.400 -0.287 0.000 0.843 106 E CB -0.599 29.029 29.700 -0.119 0.000 0.761 106 E HN 0.420 nan 8.360 nan 0.000 0.507 107 V N 1.441 121.218 119.914 -0.228 0.000 2.720 107 V HA -0.216 3.903 4.120 -0.001 0.000 0.256 107 V C 2.258 178.275 176.094 -0.127 0.000 1.082 107 V CA 1.274 63.489 62.300 -0.141 0.000 1.101 107 V CB -0.578 31.174 31.823 -0.118 0.000 0.693 107 V HN 0.325 nan 8.190 nan 0.000 0.479 108 L N -0.292 120.790 121.223 -0.236 0.000 2.549 108 L HA -0.103 4.236 4.340 -0.001 0.000 0.229 108 L C 2.085 178.911 176.870 -0.072 0.000 1.158 108 L CA 1.052 55.826 54.840 -0.111 0.000 0.842 108 L CB -0.350 41.631 42.059 -0.131 0.000 0.952 108 L HN 0.424 nan 8.230 nan 0.000 0.452 109 Q N -0.556 119.011 119.800 -0.389 0.000 2.246 109 Q HA 0.082 4.421 4.340 -0.001 0.000 0.202 109 Q C 0.306 176.138 176.000 -0.280 0.000 0.883 109 Q CA 0.029 55.214 55.803 -1.030 0.000 0.952 109 Q CB 0.486 28.686 28.738 -0.897 0.000 1.078 109 Q HN 0.426 nan 8.270 nan 0.000 0.493 110 T N -4.053 110.601 114.554 0.167 0.000 2.906 110 T HA 0.203 4.552 4.350 -0.001 0.000 0.295 110 T C 1.209 176.225 174.700 0.527 0.000 1.061 110 T CA -0.299 62.003 62.100 0.336 0.000 1.000 110 T CB 1.718 70.675 68.868 0.149 0.000 1.103 110 T HN 0.101 nan 8.240 nan 0.000 0.486 111 T N -0.886 113.848 114.554 0.300 0.000 2.833 111 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 111 T C 1.833 176.693 174.700 0.266 0.000 1.054 111 T CA 1.852 63.972 62.100 0.032 0.000 1.135 111 T CB -1.397 67.381 68.868 -0.149 0.000 0.869 111 T HN 0.712 nan 8.240 nan 0.000 0.466 112 T N 1.395 116.067 114.554 0.196 0.000 2.929 112 T HA 0.065 4.414 4.350 -0.001 0.000 0.271 112 T C 2.131 176.910 174.700 0.133 0.000 1.085 112 T CA 1.039 63.229 62.100 0.150 0.000 1.125 112 T CB -0.826 68.086 68.868 0.073 0.000 0.874 112 T HN 0.646 nan 8.240 nan 0.000 0.494 113 G N -0.485 108.410 108.800 0.158 0.000 2.679 113 G HA2 0.064 4.023 3.960 -0.001 0.000 0.212 113 G HA3 0.064 4.023 3.960 -0.001 0.000 0.212 113 G C -0.009 174.680 174.900 -0.352 0.000 1.137 113 G CA 0.085 45.129 45.100 -0.094 0.000 0.787 113 G HN 0.456 nan 8.290 nan 0.000 0.534 114 Y N -0.731 119.564 120.300 -0.008 0.000 2.487 114 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 114 Y C 0.619 176.230 175.900 -0.481 0.000 1.076 114 Y CA -1.142 56.819 58.100 -0.232 0.000 1.115 114 Y CB 2.026 40.277 38.460 -0.347 0.000 1.235 114 Y HN -0.116 nan 8.280 nan 0.000 0.468 115 D N 0.046 120.138 120.400 -0.514 0.000 2.566 115 D HA 0.032 4.671 4.640 -0.001 0.000 0.253 115 D C -0.733 174.860 176.300 -1.179 0.000 0.992 115 D CA 1.179 54.799 54.000 -0.634 0.000 0.940 115 D CB 0.227 40.833 40.800 -0.323 0.000 1.095 115 D HN 0.344 nan 8.370 nan 0.000 0.480 116 Y N -0.985 118.825 120.300 -0.818 0.000 2.468 116 Y HA 0.407 4.958 4.550 0.001 0.000 0.342 116 Y C -0.201 175.291 175.900 -0.679 0.000 1.021 116 Y CA -0.982 56.798 58.100 -0.533 0.000 1.079 116 Y CB 1.782 40.060 38.460 -0.303 0.000 1.226 116 Y HN -0.150 nan 8.280 nan 0.000 0.460 117 W N 0.819 122.187 121.300 0.114 0.000 2.936 117 W HA 0.540 5.198 4.660 -0.004 0.000 0.338 117 W C 0.097 176.647 176.519 0.052 0.000 1.121 117 W CA -1.573 55.790 57.345 0.030 0.000 1.209 117 W CB 2.114 31.542 29.460 -0.054 0.000 1.420 117 W HN 0.738 nan 8.180 nan 0.000 0.516 118 G N 0.834 109.791 108.800 0.262 0.000 2.588 118 G HA2 0.240 4.199 3.960 -0.001 0.000 0.281 118 G HA3 0.240 4.199 3.960 -0.001 0.000 0.281 118 G C 0.163 175.250 174.900 0.312 0.000 1.236 118 G CA -0.057 45.168 45.100 0.208 0.000 0.969 118 G HN 0.414 nan 8.290 nan 0.000 0.504 119 Q N -0.753 119.186 119.800 0.231 0.000 2.408 119 Q HA 0.383 4.723 4.340 -0.001 0.000 0.205 119 Q C 1.044 177.186 176.000 0.236 0.000 0.919 119 Q CA 0.786 56.736 55.803 0.244 0.000 0.932 119 Q CB 0.578 29.398 28.738 0.137 0.000 1.058 119 Q HN 1.209 nan 8.270 nan 0.000 0.517 120 G N -0.552 108.312 108.800 0.106 0.000 2.587 120 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.686 120 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.686 120 G C -0.865 173.984 174.900 -0.085 0.000 1.236 120 G CA -0.454 44.513 45.100 -0.221 0.000 0.820 120 G HN 0.028 nan 8.290 nan 0.000 0.645 121 T N -0.199 114.314 114.554 -0.068 0.000 2.848 121 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 121 T C -0.024 174.674 174.700 -0.003 0.000 0.995 121 T CA -0.222 61.875 62.100 -0.006 0.000 0.970 121 T CB 1.611 70.500 68.868 0.035 0.000 0.976 121 T HN 0.946 nan 8.240 nan 0.000 0.441 122 Q N 3.320 123.117 119.800 -0.006 0.000 2.296 122 Q HA 0.499 4.839 4.340 -0.001 0.000 0.262 122 Q C -1.198 174.807 176.000 0.008 0.000 0.981 122 Q CA -0.103 55.711 55.803 0.019 0.000 0.905 122 Q CB 0.696 29.441 28.738 0.011 0.000 1.186 122 Q HN 0.504 nan 8.270 nan 0.000 0.399 123 V N 4.624 124.571 119.914 0.055 0.000 2.384 123 V HA 0.505 4.624 4.120 -0.001 0.000 0.287 123 V C -0.549 175.569 176.094 0.042 0.000 1.020 123 V CA -0.588 61.703 62.300 -0.015 0.000 0.850 123 V CB 1.964 33.696 31.823 -0.152 0.000 0.987 123 V HN 0.892 nan 8.190 nan 0.000 0.436 124 T N 4.457 119.013 114.554 0.003 0.000 2.809 124 T HA 0.518 4.867 4.350 -0.001 0.000 0.284 124 T C -0.491 174.211 174.700 0.004 0.000 0.992 124 T CA -0.400 61.711 62.100 0.018 0.000 0.957 124 T CB 1.574 70.448 68.868 0.012 0.000 0.942 124 T HN 0.302 nan 8.240 nan 0.000 0.439 125 V N 3.986 123.912 119.914 0.019 0.000 2.328 125 V HA 0.386 4.506 4.120 -0.001 0.000 0.278 125 V C 0.732 176.834 176.094 0.014 0.000 1.021 125 V CA -1.001 61.306 62.300 0.011 0.000 0.838 125 V CB 1.103 32.940 31.823 0.024 0.000 0.999 125 V HN 1.087 nan 8.190 nan 0.000 0.447 126 S N 3.966 119.669 115.700 0.005 0.000 2.573 126 S HA 0.274 4.743 4.470 -0.001 0.000 0.277 126 S C 0.525 175.130 174.600 0.008 0.000 1.346 126 S CA -0.472 57.732 58.200 0.006 0.000 1.034 126 S CB 0.691 63.892 63.200 0.001 0.000 0.879 126 S HN 0.631 nan 8.310 nan 0.000 0.528 127 S N 0.000 115.705 115.700 0.009 0.000 2.498 127 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 127 S CA 0.000 58.206 58.200 0.009 0.000 1.107 127 S CB 0.000 63.206 63.200 0.009 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517