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 3fsw_1_C DATA FIRST_RESID 2 DATA SEQUENCE EcSVDIQGND QMQFNTNAIT VDKScKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGXXXD YLKPDDSRVI AHTKLIGSGE KDSVTFDVSK DATA SEQUENCE LKEGEQYMFF CAAAAHAAAM KGTLTLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.550 176.600 -0.084 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 c N 2.235 120.818 118.600 -0.029 0.000 4.235 3 c HA -0.116 4.456 4.570 0.003 0.000 0.301 3 c C 0.357 174.232 174.090 -0.357 0.000 1.409 3 c CA 1.242 57.563 56.329 -0.013 0.000 2.024 3 c CB -3.258 39.232 42.510 -0.034 0.000 1.286 3 c HN 0.651 nan 8.230 nan 0.000 0.746 4 S N -2.310 113.136 115.700 -0.422 0.000 2.625 4 S HA 0.842 5.314 4.470 0.003 0.000 0.271 4 S C -1.211 173.092 174.600 -0.495 0.000 1.161 4 S CA -0.201 57.528 58.200 -0.784 0.000 0.820 4 S CB 2.260 65.168 63.200 -0.487 0.000 1.137 4 S HN 1.428 nan 8.310 nan 0.000 0.470 5 V N 1.196 120.785 119.914 -0.542 0.000 2.851 5 V HA 0.540 4.662 4.120 0.003 0.000 0.307 5 V C -2.058 173.852 176.094 -0.307 0.000 1.129 5 V CA -0.587 61.551 62.300 -0.269 0.000 0.932 5 V CB 2.149 33.917 31.823 -0.092 0.000 1.024 5 V HN 1.054 nan 8.190 nan 0.000 0.426 6 D N 6.139 126.413 120.400 -0.210 0.000 2.198 6 D HA 0.630 5.272 4.640 0.003 0.000 0.245 6 D C -0.399 175.800 176.300 -0.167 0.000 1.079 6 D CA 0.323 54.212 54.000 -0.185 0.000 0.854 6 D CB 1.601 42.328 40.800 -0.120 0.000 1.148 6 D HN 0.478 nan 8.370 nan 0.000 0.456 7 I N 1.301 121.762 120.570 -0.181 0.000 2.647 7 I HA 0.261 4.433 4.170 0.003 0.000 0.295 7 I C -0.398 175.716 176.117 -0.005 0.000 1.078 7 I CA -0.878 60.337 61.300 -0.141 0.000 1.048 7 I CB 2.072 39.874 38.000 -0.330 0.000 1.239 7 I HN -0.006 nan 8.210 nan 0.000 0.421 8 Q N 3.512 123.367 119.800 0.092 0.000 2.330 8 Q HA 0.563 4.905 4.340 0.003 0.000 0.269 8 Q C -0.290 175.829 176.000 0.198 0.000 1.022 8 Q CA -0.719 55.159 55.803 0.126 0.000 0.796 8 Q CB 2.814 31.596 28.738 0.073 0.000 1.271 8 Q HN 0.847 nan 8.270 nan 0.000 0.450 9 G N 2.183 111.045 108.800 0.103 0.000 2.343 9 G HA2 0.441 4.403 3.960 0.003 0.000 0.319 9 G HA3 0.441 4.403 3.960 0.003 0.000 0.319 9 G C -0.519 174.188 174.900 -0.322 0.000 1.126 9 G CA -0.314 44.622 45.100 -0.273 0.000 0.889 9 G HN 0.652 nan 8.290 nan 0.000 0.457 10 N N 0.349 118.890 118.700 -0.264 0.000 3.002 10 N HA 0.285 5.027 4.740 0.003 0.000 0.331 10 N C 0.118 175.666 175.510 0.063 0.000 1.384 10 N CA -0.945 52.041 53.050 -0.106 0.000 0.780 10 N CB 0.833 39.309 38.487 -0.018 0.000 1.492 10 N HN 0.150 nan 8.380 nan 0.000 0.608 11 D N -0.783 119.694 120.400 0.129 0.000 2.264 11 D HA -0.064 4.578 4.640 0.003 0.000 0.208 11 D C 0.617 176.951 176.300 0.057 0.000 0.966 11 D CA 0.983 55.067 54.000 0.140 0.000 0.864 11 D CB 0.048 40.921 40.800 0.122 0.000 0.933 11 D HN 0.452 nan 8.370 nan 0.000 0.499 12 Q N -0.243 119.566 119.800 0.015 0.000 2.322 12 Q HA 0.106 4.448 4.340 0.003 0.000 0.203 12 Q C 0.779 176.728 176.000 -0.085 0.000 0.923 12 Q CA -0.256 55.532 55.803 -0.025 0.000 0.949 12 Q CB 0.050 28.776 28.738 -0.020 0.000 1.039 12 Q HN 0.343 nan 8.270 nan 0.000 0.496 13 M N 0.632 120.161 119.600 -0.119 0.000 2.297 13 M HA -0.277 4.205 4.480 0.003 0.000 0.200 13 M C -1.326 174.786 176.300 -0.313 0.000 0.414 13 M CA 0.783 55.917 55.300 -0.276 0.000 0.449 13 M CB -0.714 31.694 32.600 -0.320 0.000 1.436 13 M HN 0.212 nan 8.290 nan 0.000 0.912 14 Q N -0.003 119.613 119.800 -0.306 0.000 2.372 14 Q HA 0.594 4.937 4.340 0.003 0.000 0.273 14 Q C -1.048 174.797 176.000 -0.258 0.000 1.078 14 Q CA -0.766 54.900 55.803 -0.228 0.000 0.806 14 Q CB 1.741 30.431 28.738 -0.081 0.000 1.332 14 Q HN 0.290 nan 8.270 nan 0.000 0.435 15 F N 1.719 121.639 119.950 -0.050 0.000 2.370 15 F HA 0.141 4.668 4.527 -0.000 0.000 0.324 15 F C 1.481 177.309 175.800 0.046 0.000 1.116 15 F CA -0.691 57.325 58.000 0.027 0.000 1.123 15 F CB 0.575 39.695 39.000 0.200 0.000 1.238 15 F HN 0.565 nan 8.300 nan 0.000 0.536 16 N N -0.535 118.329 118.700 0.274 0.000 2.276 16 N HA 0.020 4.762 4.740 0.003 0.000 0.212 16 N C -0.271 175.322 175.510 0.139 0.000 1.127 16 N CA 0.166 53.307 53.050 0.152 0.000 0.834 16 N CB 0.448 38.991 38.487 0.093 0.000 1.014 16 N HN 0.520 nan 8.380 nan 0.000 0.491 17 T N 0.133 114.807 114.554 0.200 0.000 2.923 17 T HA 0.323 4.675 4.350 0.003 0.000 0.311 17 T C -0.735 174.183 174.700 0.363 0.000 1.183 17 T CA -0.668 61.551 62.100 0.198 0.000 1.020 17 T CB 0.906 69.838 68.868 0.106 0.000 1.165 17 T HN 0.239 nan 8.240 nan 0.000 0.482 18 N N 1.969 120.854 118.700 0.309 0.000 2.187 18 N HA 0.491 5.233 4.740 0.003 0.000 0.212 18 N C -0.350 175.354 175.510 0.323 0.000 1.152 18 N CA -0.202 53.036 53.050 0.314 0.000 0.872 18 N CB 0.999 39.576 38.487 0.149 0.000 1.025 18 N HN 0.676 nan 8.380 nan 0.000 0.514 19 A N 0.454 123.488 122.820 0.357 0.000 2.456 19 A HA 0.599 4.921 4.320 0.003 0.000 0.288 19 A C -1.358 176.372 177.584 0.243 0.000 1.042 19 A CA -0.640 51.582 52.037 0.308 0.000 0.738 19 A CB 0.761 19.862 19.000 0.169 0.000 1.266 19 A HN 0.189 nan 8.150 nan 0.000 0.407 20 I N 2.446 123.172 120.570 0.261 0.000 2.377 20 I HA 0.492 4.664 4.170 0.003 0.000 0.293 20 I C 0.145 176.301 176.117 0.066 0.000 0.987 20 I CA -0.457 60.904 61.300 0.102 0.000 1.185 20 I CB 2.435 40.449 38.000 0.023 0.000 1.341 20 I HN 0.712 nan 8.210 nan 0.000 0.455 21 T N 3.165 117.726 114.554 0.012 0.000 2.791 21 T HA 0.566 4.918 4.350 0.003 0.000 0.288 21 T C -0.443 174.187 174.700 -0.118 0.000 0.999 21 T CA -0.718 61.367 62.100 -0.024 0.000 0.952 21 T CB 1.315 70.191 68.868 0.013 0.000 0.938 21 T HN 0.153 nan 8.240 nan 0.000 0.444 22 V N 3.427 123.198 119.914 -0.239 0.000 2.465 22 V HA 0.267 4.389 4.120 0.003 0.000 0.279 22 V C 0.603 176.615 176.094 -0.137 0.000 1.045 22 V CA -0.762 61.309 62.300 -0.381 0.000 0.938 22 V CB 1.329 32.779 31.823 -0.623 0.000 0.986 22 V HN 0.953 nan 8.190 nan 0.000 0.467 23 D N 4.480 124.846 120.400 -0.057 0.000 2.417 23 D HA 0.025 4.667 4.640 0.003 0.000 0.250 23 D C 1.311 177.600 176.300 -0.019 0.000 1.166 23 D CA -0.217 53.775 54.000 -0.014 0.000 0.881 23 D CB 1.144 41.953 40.800 0.015 0.000 1.164 23 D HN 0.734 nan 8.370 nan 0.000 0.467 24 K N 1.367 121.761 120.400 -0.010 0.000 2.281 24 K HA -0.165 4.157 4.320 0.003 0.000 0.203 24 K C 1.413 178.014 176.600 0.002 0.000 1.046 24 K CA 1.316 57.602 56.287 -0.002 0.000 0.938 24 K CB -0.159 32.346 32.500 0.008 0.000 0.737 24 K HN 0.268 nan 8.250 nan 0.000 0.458 25 S N 0.198 115.900 115.700 0.003 0.000 2.527 25 S HA 0.035 4.507 4.470 0.003 0.000 0.222 25 S C 0.846 175.447 174.600 0.002 0.000 0.985 25 S CA -0.304 57.898 58.200 0.003 0.000 0.921 25 S CB -0.543 62.659 63.200 0.003 0.000 0.772 25 S HN 0.335 nan 8.310 nan 0.000 0.529 26 c N 3.073 121.675 118.600 0.004 0.000 2.632 26 c HA 0.287 4.859 4.570 0.003 0.000 0.415 26 c C 1.921 176.008 174.090 -0.005 0.000 1.332 26 c CA -0.440 55.892 56.329 0.005 0.000 1.874 26 c CB 0.356 42.887 42.510 0.035 0.000 2.596 26 c HN 0.663 nan 8.230 nan 0.000 0.590 27 K N 1.913 122.305 120.400 -0.014 0.000 2.007 27 K HA -0.046 4.276 4.320 0.003 0.000 0.206 27 K C 0.641 177.222 176.600 -0.031 0.000 1.047 27 K CA 1.350 57.628 56.287 -0.016 0.000 0.937 27 K CB 0.131 32.619 32.500 -0.019 0.000 0.718 27 K HN 0.754 nan 8.250 nan 0.000 0.438 28 Q N -1.145 118.620 119.800 -0.058 0.000 2.445 28 Q HA 0.351 4.693 4.340 0.003 0.000 0.281 28 Q C -1.619 174.297 176.000 -0.141 0.000 1.101 28 Q CA -0.900 54.833 55.803 -0.117 0.000 0.833 28 Q CB 2.050 30.714 28.738 -0.124 0.000 1.416 28 Q HN 0.093 nan 8.270 nan 0.000 0.451 29 F N -0.045 119.570 119.950 -0.559 0.000 2.569 29 F HA 0.454 4.983 4.527 0.004 0.000 0.312 29 F C -1.197 174.206 175.800 -0.662 0.000 1.109 29 F CA -0.247 57.388 58.000 -0.610 0.000 0.919 29 F CB 2.215 40.792 39.000 -0.706 0.000 1.211 29 F HN 0.305 nan 8.300 nan 0.000 0.446 30 T N 5.291 119.194 114.554 -1.085 0.000 2.812 30 T HA 0.516 4.868 4.350 0.003 0.000 0.282 30 T C -1.084 173.067 174.700 -0.915 0.000 0.990 30 T CA -0.531 61.115 62.100 -0.756 0.000 0.960 30 T CB 1.487 70.055 68.868 -0.499 0.000 0.948 30 T HN 0.354 nan 8.240 nan 0.000 0.438 31 V N 4.798 124.330 119.914 -0.637 0.000 2.383 31 V HA 0.352 4.474 4.120 0.003 0.000 0.275 31 V C -0.042 175.770 176.094 -0.471 0.000 1.036 31 V CA -0.925 60.964 62.300 -0.685 0.000 0.889 31 V CB 1.108 32.267 31.823 -1.107 0.000 0.985 31 V HN 0.761 nan 8.190 nan 0.000 0.459 32 N N 4.742 123.201 118.700 -0.401 0.000 2.589 32 N HA 0.309 5.051 4.740 0.003 0.000 0.232 32 N C -0.688 174.703 175.510 -0.198 0.000 1.015 32 N CA -0.391 52.509 53.050 -0.250 0.000 0.931 32 N CB 1.627 39.989 38.487 -0.208 0.000 1.150 32 N HN 0.528 nan 8.380 nan 0.000 0.512 33 L N 2.256 123.397 121.223 -0.136 0.000 2.305 33 L HA 0.396 4.738 4.340 0.003 0.000 0.281 33 L C 0.275 177.174 176.870 0.048 0.000 1.085 33 L CA 0.022 54.847 54.840 -0.024 0.000 0.813 33 L CB 0.683 42.790 42.059 0.080 0.000 1.157 33 L HN 0.458 nan 8.230 nan 0.000 0.436 34 S N 3.063 118.811 115.700 0.081 0.000 2.599 34 S HA 0.518 4.990 4.470 0.003 0.000 0.287 34 S C -0.870 173.845 174.600 0.192 0.000 1.105 34 S CA -0.735 57.537 58.200 0.120 0.000 0.899 34 S CB 1.480 64.723 63.200 0.071 0.000 1.100 34 S HN 0.748 nan 8.310 nan 0.000 0.482 35 H N 2.288 121.429 119.070 0.118 0.000 2.791 35 H HA 0.427 4.986 4.556 0.005 0.000 0.272 35 H C -2.398 172.989 175.328 0.098 0.000 1.188 35 H CA -2.126 54.010 56.048 0.146 0.000 1.436 35 H CB 1.649 31.502 29.762 0.151 0.000 1.467 35 H HN 0.491 nan 8.280 nan 0.000 0.500 36 P HA 0.091 nan 4.420 nan 0.000 0.249 36 P C 0.952 178.377 177.300 0.207 0.000 1.229 36 P CA 0.165 63.379 63.100 0.191 0.000 0.788 36 P CB 0.547 32.314 31.700 0.111 0.000 1.072 37 G N 0.747 109.763 108.800 0.360 0.000 2.486 37 G HA2 0.058 4.020 3.960 0.003 0.000 0.272 37 G HA3 0.058 4.020 3.960 0.003 0.000 0.272 37 G C 0.635 175.612 174.900 0.129 0.000 1.426 37 G CA -0.259 44.996 45.100 0.259 0.000 1.058 37 G HN 0.072 nan 8.290 nan 0.000 0.531 38 N N -1.316 117.428 118.700 0.073 0.000 2.116 38 N HA 0.131 4.873 4.740 0.003 0.000 0.230 38 N C -0.023 175.472 175.510 -0.025 0.000 1.326 38 N CA -0.078 52.973 53.050 0.003 0.000 0.867 38 N CB 0.829 39.326 38.487 0.018 0.000 1.174 38 N HN 0.222 nan 8.380 nan 0.000 0.506 39 L N 2.866 124.082 121.223 -0.013 0.000 2.371 39 L HA 0.347 4.689 4.340 0.003 0.000 0.272 39 L C -1.785 175.027 176.870 -0.096 0.000 1.124 39 L CA -1.346 53.481 54.840 -0.022 0.000 0.816 39 L CB 0.504 42.581 42.059 0.031 0.000 1.129 39 L HN -0.152 nan 8.230 nan 0.000 0.448 40 P HA 0.009 nan 4.420 nan 0.000 0.273 40 P C 0.016 177.278 177.300 -0.062 0.000 1.250 40 P CA -0.461 62.596 63.100 -0.070 0.000 0.793 40 P CB 0.878 32.559 31.700 -0.031 0.000 1.011 41 K N 1.023 121.394 120.400 -0.049 0.000 2.103 41 K HA -0.169 4.153 4.320 0.003 0.000 0.207 41 K C 1.664 178.280 176.600 0.027 0.000 1.048 41 K CA 1.766 58.046 56.287 -0.011 0.000 0.930 41 K CB -0.299 32.205 32.500 0.007 0.000 0.716 41 K HN 0.480 nan 8.250 nan 0.000 0.444 42 N N 0.475 119.190 118.700 0.025 0.000 2.457 42 N HA -0.104 4.638 4.740 0.003 0.000 0.180 42 N C 1.624 177.166 175.510 0.054 0.000 1.050 42 N CA 1.396 54.474 53.050 0.046 0.000 0.906 42 N CB 0.077 38.582 38.487 0.029 0.000 0.968 42 N HN 0.226 nan 8.380 nan 0.000 0.445 43 V N -3.570 116.368 119.914 0.039 0.000 2.922 43 V HA 0.340 4.462 4.120 0.003 0.000 0.242 43 V C 1.234 177.373 176.094 0.075 0.000 1.094 43 V CA 0.416 62.746 62.300 0.051 0.000 1.106 43 V CB -0.205 31.640 31.823 0.037 0.000 0.799 43 V HN 0.154 nan 8.190 nan 0.000 0.474 44 M N 1.983 121.615 119.600 0.054 0.000 4.590 44 M HA 0.622 5.104 4.480 0.003 0.000 0.545 44 M C 0.140 176.377 176.300 -0.106 0.000 2.120 44 M CA -0.237 55.096 55.300 0.055 0.000 0.513 44 M CB 0.281 32.923 32.600 0.071 0.000 1.450 44 M HN 0.370 nan 8.290 nan 0.000 0.599 45 G N 0.550 109.316 108.800 -0.057 0.000 2.432 45 G HA2 0.496 4.458 3.960 0.003 0.000 0.257 45 G HA3 0.496 4.458 3.960 0.003 0.000 0.257 45 G C -0.871 173.977 174.900 -0.086 0.000 1.238 45 G CA -0.112 44.968 45.100 -0.033 0.000 0.838 45 G HN 0.573 nan 8.290 nan 0.000 0.547 46 H N 0.622 119.874 119.070 0.303 0.000 2.690 46 H HA 0.404 4.963 4.556 0.005 0.000 0.368 46 H C -0.171 175.320 175.328 0.272 0.000 1.150 46 H CA -0.784 55.412 56.048 0.246 0.000 1.174 46 H CB 2.407 32.265 29.762 0.160 0.000 1.684 46 H HN 0.690 nan 8.280 nan 0.000 0.538 47 N N 0.271 119.227 118.700 0.427 0.000 2.577 47 N HA 0.208 4.950 4.740 0.003 0.000 0.285 47 N C -1.529 174.288 175.510 0.512 0.000 1.309 47 N CA -0.945 52.349 53.050 0.407 0.000 0.798 47 N CB 1.706 40.381 38.487 0.314 0.000 1.463 47 N HN 0.620 nan 8.380 nan 0.000 0.518 48 W N 0.869 122.314 121.300 0.241 0.000 2.538 48 W HA 0.691 5.352 4.660 0.001 0.000 0.322 48 W C -1.807 174.724 176.519 0.020 0.000 1.028 48 W CA -0.516 56.919 57.345 0.151 0.000 1.228 48 W CB 1.126 30.601 29.460 0.024 0.000 1.356 48 W HN 0.334 nan 8.180 nan 0.000 0.452 49 V N 7.564 127.036 119.914 -0.736 0.000 2.638 49 V HA 0.477 4.599 4.120 0.003 0.000 0.306 49 V C -1.132 174.164 176.094 -1.330 0.000 1.052 49 V CA -1.013 60.785 62.300 -0.837 0.000 0.885 49 V CB 1.569 32.891 31.823 -0.834 0.000 0.999 49 V HN 0.401 nan 8.190 nan 0.000 0.424 50 L N 4.840 125.543 121.223 -0.866 0.000 2.341 50 L HA 0.919 5.261 4.340 0.003 0.000 0.278 50 L C 0.009 176.726 176.870 -0.256 0.000 1.005 50 L CA 0.519 54.980 54.840 -0.631 0.000 0.818 50 L CB 1.874 43.587 42.059 -0.577 0.000 1.259 50 L HN 0.925 nan 8.230 nan 0.000 0.418 51 S N 1.005 116.692 115.700 -0.023 0.000 2.671 51 S HA 0.706 5.178 4.470 0.003 0.000 0.277 51 S C -0.374 174.366 174.600 0.234 0.000 1.165 51 S CA -0.208 58.067 58.200 0.125 0.000 0.822 51 S CB 1.081 64.408 63.200 0.212 0.000 1.150 51 S HN 0.842 nan 8.310 nan 0.000 0.479 52 T N -0.906 113.771 114.554 0.205 0.000 2.900 52 T HA 0.527 4.879 4.350 0.003 0.000 0.307 52 T C 1.687 176.409 174.700 0.037 0.000 1.065 52 T CA -0.171 61.984 62.100 0.092 0.000 1.105 52 T CB 0.373 69.240 68.868 -0.003 0.000 0.979 52 T HN 1.373 nan 8.240 nan 0.000 0.544 53 A N 2.114 124.910 122.820 -0.041 0.000 1.948 53 A HA 0.041 4.363 4.320 0.003 0.000 0.220 53 A C 2.661 180.214 177.584 -0.052 0.000 1.177 53 A CA 2.032 54.041 52.037 -0.047 0.000 0.636 53 A CB -1.534 17.420 19.000 -0.076 0.000 0.815 53 A HN 1.322 nan 8.150 nan 0.000 0.449 54 A N -0.802 121.987 122.820 -0.052 0.000 2.019 54 A HA -0.127 4.195 4.320 0.003 0.000 0.219 54 A C 1.603 179.168 177.584 -0.033 0.000 1.164 54 A CA 1.796 53.806 52.037 -0.044 0.000 0.644 54 A CB -0.297 18.678 19.000 -0.042 0.000 0.805 54 A HN 0.459 nan 8.150 nan 0.000 0.449 55 D N -1.540 118.853 120.400 -0.012 0.000 2.389 55 D HA 0.056 4.698 4.640 0.003 0.000 0.206 55 D C 1.700 177.991 176.300 -0.014 0.000 1.055 55 D CA 0.375 54.376 54.000 0.002 0.000 0.856 55 D CB -0.083 40.739 40.800 0.037 0.000 0.957 55 D HN 0.528 nan 8.370 nan 0.000 0.509 56 M N 0.646 120.217 119.600 -0.050 0.000 2.110 56 M HA -0.334 4.148 4.480 0.003 0.000 0.257 56 M C 2.114 178.224 176.300 -0.316 0.000 1.071 56 M CA 1.828 56.999 55.300 -0.215 0.000 1.096 56 M CB 0.128 32.535 32.600 -0.321 0.000 1.300 56 M HN -0.169 nan 8.290 nan 0.000 0.411 57 Q N 0.103 119.770 119.800 -0.223 0.000 2.119 57 Q HA -0.040 4.302 4.340 0.003 0.000 0.201 57 Q C 1.864 177.789 176.000 -0.126 0.000 0.972 57 Q CA 2.255 57.941 55.803 -0.194 0.000 0.847 57 Q CB -0.983 27.673 28.738 -0.138 0.000 0.903 57 Q HN 0.666 nan 8.270 nan 0.000 0.433 58 G N -0.378 108.373 108.800 -0.081 0.000 2.421 58 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 58 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 58 G C 1.456 176.342 174.900 -0.024 0.000 1.171 58 G CA 1.070 46.144 45.100 -0.042 0.000 0.775 58 G HN 0.306 nan 8.290 nan 0.000 0.543 59 V N 0.430 120.338 119.914 -0.011 0.000 2.295 59 V HA -0.168 3.954 4.120 0.003 0.000 0.246 59 V C 3.040 179.155 176.094 0.034 0.000 1.049 59 V CA 1.530 63.858 62.300 0.047 0.000 1.024 59 V CB -0.380 31.542 31.823 0.165 0.000 0.648 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.431 119.444 119.914 -0.065 0.000 2.407 60 V HA -0.253 3.870 4.120 0.003 0.000 0.248 60 V C 2.517 178.590 176.094 -0.034 0.000 1.055 60 V CA 2.546 64.802 62.300 -0.074 0.000 1.049 60 V CB -0.798 30.887 31.823 -0.230 0.000 0.662 60 V HN 0.602 nan 8.190 nan 0.000 0.455 61 T N -0.320 114.208 114.554 -0.043 0.000 2.732 61 T HA -0.141 4.211 4.350 0.003 0.000 0.261 61 T C 1.623 176.324 174.700 0.002 0.000 1.040 61 T CA 1.616 63.701 62.100 -0.025 0.000 1.145 61 T CB -0.337 68.510 68.868 -0.034 0.000 0.866 61 T HN 0.475 nan 8.240 nan 0.000 0.427 62 D N 0.874 121.278 120.400 0.006 0.000 2.178 62 D HA -0.004 4.639 4.640 0.003 0.000 0.201 62 D C 2.219 178.541 176.300 0.037 0.000 0.980 62 D CA 0.949 54.959 54.000 0.017 0.000 0.842 62 D CB -0.723 40.084 40.800 0.012 0.000 0.948 62 D HN 0.469 nan 8.370 nan 0.000 0.472 63 G N 0.290 109.124 108.800 0.057 0.000 2.422 63 G HA2 -0.232 3.730 3.960 0.003 0.000 0.218 63 G HA3 -0.232 3.730 3.960 0.003 0.000 0.218 63 G C 1.572 176.573 174.900 0.168 0.000 1.140 63 G CA 0.399 45.564 45.100 0.107 0.000 0.775 63 G HN 0.203 nan 8.290 nan 0.000 0.545 64 M N 0.551 120.220 119.600 0.115 0.000 2.200 64 M HA 0.229 4.711 4.480 0.003 0.000 0.265 64 M C 2.773 179.135 176.300 0.103 0.000 1.066 64 M CA 1.271 56.648 55.300 0.128 0.000 1.127 64 M CB 0.037 32.664 32.600 0.045 0.000 1.379 64 M HN 0.263 nan 8.290 nan 0.000 0.420 65 A N -0.834 122.021 122.820 0.057 0.000 1.883 65 A HA -0.199 4.123 4.320 0.003 0.000 0.217 65 A C 2.175 179.773 177.584 0.025 0.000 1.186 65 A CA 2.212 54.269 52.037 0.033 0.000 0.624 65 A CB -1.249 17.761 19.000 0.018 0.000 0.822 65 A HN 0.543 nan 8.150 nan 0.000 0.444 66 S N -1.148 114.566 115.700 0.024 0.000 2.399 66 S HA 0.226 4.698 4.470 0.003 0.000 0.231 66 S C 1.327 175.880 174.600 -0.078 0.000 1.022 66 S CA 1.620 59.810 58.200 -0.018 0.000 0.983 66 S CB -1.098 62.093 63.200 -0.015 0.000 0.803 66 S HN 2.025 nan 8.310 nan 0.000 0.480 72 Y N -0.689 119.604 120.300 -0.011 0.000 4.409 72 Y HA -0.274 4.280 4.550 0.005 0.000 0.228 72 Y C -0.256 175.637 175.900 -0.012 0.000 1.108 72 Y CA 0.516 58.610 58.100 -0.011 0.000 1.955 72 Y CB -1.854 36.601 38.460 -0.010 0.000 1.615 72 Y HN 0.317 nan 8.280 nan 0.000 0.665 73 L N 0.385 121.637 121.223 0.049 0.000 2.441 73 L HA 0.303 4.645 4.340 0.003 0.000 0.270 73 L C 0.246 177.102 176.870 -0.024 0.000 0.973 73 L CA -1.024 53.812 54.840 -0.006 0.000 0.842 73 L CB 1.974 43.962 42.059 -0.118 0.000 1.239 73 L HN 0.033 nan 8.230 nan 0.000 0.406 74 K N 4.511 124.908 120.400 -0.006 0.000 2.530 74 K HA 0.065 4.387 4.320 0.003 0.000 0.280 74 K C -2.204 174.387 176.600 -0.015 0.000 1.004 74 K CA -0.750 55.533 56.287 -0.007 0.000 1.071 74 K CB 0.513 33.015 32.500 0.003 0.000 0.876 74 K HN 0.164 nan 8.250 nan 0.000 0.487 75 P HA -0.006 nan 4.420 nan 0.000 0.267 75 P C -1.094 176.211 177.300 0.008 0.000 1.200 75 P CA 0.259 63.359 63.100 -0.001 0.000 0.772 75 P CB 0.379 32.080 31.700 0.002 0.000 0.855 76 D N -0.461 119.951 120.400 0.020 0.000 2.701 76 D HA -0.190 4.452 4.640 0.003 0.000 0.235 76 D C -0.197 176.117 176.300 0.024 0.000 1.155 76 D CA 1.161 55.178 54.000 0.028 0.000 0.649 76 D CB -1.416 39.398 40.800 0.024 0.000 1.050 76 D HN 0.376 nan 8.370 nan 0.000 0.425 77 D N -0.200 120.211 120.400 0.019 0.000 2.352 77 D HA 0.154 4.796 4.640 0.003 0.000 0.245 77 D C 1.134 177.452 176.300 0.029 0.000 1.224 77 D CA 0.092 54.103 54.000 0.018 0.000 0.879 77 D CB 0.663 41.467 40.800 0.006 0.000 1.057 77 D HN 0.114 nan 8.370 nan 0.000 0.491 78 S N 3.658 119.376 115.700 0.030 0.000 2.481 78 S HA -0.101 4.371 4.470 0.003 0.000 0.231 78 S C 1.626 176.248 174.600 0.036 0.000 0.996 78 S CA 0.307 58.528 58.200 0.035 0.000 0.942 78 S CB 0.030 63.248 63.200 0.031 0.000 0.768 78 S HN 0.466 nan 8.310 nan 0.000 0.520 79 R N 0.764 121.285 120.500 0.036 0.000 2.189 79 R HA 0.110 4.452 4.340 0.003 0.000 0.223 79 R C -0.072 176.257 176.300 0.048 0.000 1.092 79 R CA 0.579 56.706 56.100 0.045 0.000 0.989 79 R CB -0.343 29.986 30.300 0.047 0.000 0.876 79 R HN 0.292 nan 8.270 nan 0.000 0.457 80 V N 2.153 122.089 119.914 0.038 0.000 2.387 80 V HA 0.030 4.152 4.120 0.003 0.000 0.260 80 V C 1.414 177.518 176.094 0.016 0.000 1.054 80 V CA 0.146 62.459 62.300 0.022 0.000 0.967 80 V CB 0.838 32.672 31.823 0.018 0.000 1.036 80 V HN 0.200 nan 8.190 nan 0.000 0.481 81 I N 3.554 124.094 120.570 -0.050 0.000 2.286 81 I HA 0.073 4.245 4.170 0.003 0.000 0.245 81 I C 1.168 177.205 176.117 -0.134 0.000 1.104 81 I CA 1.448 62.682 61.300 -0.111 0.000 1.397 81 I CB 0.114 37.977 38.000 -0.229 0.000 1.072 81 I HN 0.714 nan 8.210 nan 0.000 0.417 82 A N -0.456 122.279 122.820 -0.143 0.000 2.604 82 A HA 0.687 5.009 4.320 0.003 0.000 0.295 82 A C -1.377 176.283 177.584 0.126 0.000 1.067 82 A CA -0.460 51.567 52.037 -0.017 0.000 0.683 82 A CB 0.931 19.880 19.000 -0.085 0.000 1.281 82 A HN 0.465 nan 8.150 nan 0.000 0.407 83 H N -1.518 117.620 119.070 0.113 0.000 3.079 83 H HA 0.741 5.299 4.556 0.003 0.000 0.356 83 H C -0.231 175.217 175.328 0.202 0.000 1.221 83 H CA -0.143 55.995 56.048 0.150 0.000 1.185 83 H CB 0.880 30.670 29.762 0.046 0.000 1.882 83 H HN 0.844 nan 8.280 nan 0.000 0.543 84 T N -0.540 114.191 114.554 0.294 0.000 2.816 84 T HA 0.394 4.746 4.350 0.003 0.000 0.282 84 T C 0.371 175.241 174.700 0.283 0.000 0.993 84 T CA -0.483 61.739 62.100 0.203 0.000 0.994 84 T CB 1.084 70.102 68.868 0.249 0.000 1.025 84 T HN 0.854 nan 8.240 nan 0.000 0.529 85 K N 0.878 121.396 120.400 0.197 0.000 2.149 85 K HA 0.357 4.679 4.320 0.003 0.000 0.245 85 K C -0.041 176.693 176.600 0.223 0.000 1.024 85 K CA -0.974 55.441 56.287 0.213 0.000 0.899 85 K CB -0.121 32.460 32.500 0.136 0.000 1.038 85 K HN 0.755 nan 8.250 nan 0.000 0.496 86 L N 1.676 123.020 121.223 0.200 0.000 2.331 86 L HA 0.489 4.831 4.340 0.003 0.000 0.278 86 L C -0.079 176.894 176.870 0.171 0.000 1.106 86 L CA -0.376 54.587 54.840 0.205 0.000 0.824 86 L CB -0.109 42.065 42.059 0.190 0.000 1.142 86 L HN 0.786 nan 8.230 nan 0.000 0.443 87 I N 1.948 122.639 120.570 0.203 0.000 2.689 87 I HA 0.914 5.086 4.170 0.003 0.000 0.299 87 I C 0.207 176.417 176.117 0.154 0.000 1.059 87 I CA -0.630 60.771 61.300 0.168 0.000 1.055 87 I CB 1.884 39.998 38.000 0.191 0.000 1.243 87 I HN 0.622 nan 8.210 nan 0.000 0.425 88 G N 2.264 111.072 108.800 0.013 0.000 2.642 88 G HA2 0.524 4.486 3.960 0.003 0.000 0.291 88 G HA3 0.524 4.486 3.960 0.003 0.000 0.291 88 G C -0.401 174.236 174.900 -0.438 0.000 1.345 88 G CA -0.549 44.431 45.100 -0.199 0.000 1.043 88 G HN 0.938 nan 8.290 nan 0.000 0.528 89 S N -1.480 113.822 115.700 -0.663 0.000 2.563 89 S HA 0.374 4.846 4.470 0.003 0.000 0.284 89 S C 1.482 175.984 174.600 -0.164 0.000 1.331 89 S CA 0.711 58.599 58.200 -0.520 0.000 1.047 89 S CB 0.772 63.792 63.200 -0.300 0.000 0.859 89 S HN 2.462 nan 8.310 nan 0.000 0.514 90 G N 1.162 109.937 108.800 -0.041 0.000 2.189 90 G HA2 -0.261 3.701 3.960 0.003 0.000 0.267 90 G HA3 -0.261 3.701 3.960 0.003 0.000 0.267 90 G C -0.121 174.792 174.900 0.022 0.000 0.975 90 G CA 0.664 45.768 45.100 0.007 0.000 0.644 90 G HN 0.853 nan 8.290 nan 0.000 0.537 91 E N -0.067 120.154 120.200 0.035 0.000 2.239 91 E HA 0.690 5.042 4.350 0.003 0.000 0.261 91 E C 0.303 176.957 176.600 0.090 0.000 1.016 91 E CA -0.599 55.833 56.400 0.053 0.000 0.882 91 E CB 0.922 30.651 29.700 0.048 0.000 1.190 91 E HN 0.510 nan 8.360 nan 0.000 0.415 92 K N 0.591 121.034 120.400 0.071 0.000 2.551 92 K HA 0.625 4.947 4.320 0.003 0.000 0.269 92 K C -1.792 174.839 176.600 0.051 0.000 0.949 92 K CA -0.900 55.427 56.287 0.066 0.000 0.849 92 K CB 2.157 34.679 32.500 0.036 0.000 1.411 92 K HN 0.343 nan 8.250 nan 0.000 0.432 93 D N 0.126 120.553 120.400 0.046 0.000 2.837 93 D HA 0.360 5.002 4.640 0.003 0.000 0.220 93 D C -1.568 174.726 176.300 -0.009 0.000 1.236 93 D CA -0.192 53.826 54.000 0.030 0.000 0.838 93 D CB 2.583 43.423 40.800 0.068 0.000 1.647 93 D HN 0.548 nan 8.370 nan 0.000 0.486 94 S N 0.839 116.517 115.700 -0.037 0.000 2.537 94 S HA 0.753 5.225 4.470 0.003 0.000 0.301 94 S C -1.208 173.354 174.600 -0.064 0.000 1.092 94 S CA -0.744 57.404 58.200 -0.087 0.000 1.048 94 S CB 1.887 65.020 63.200 -0.110 0.000 1.053 94 S HN 0.375 nan 8.310 nan 0.000 0.501 95 V N 2.635 122.501 119.914 -0.080 0.000 2.638 95 V HA 0.657 4.779 4.120 0.003 0.000 0.306 95 V C -0.883 175.201 176.094 -0.017 0.000 1.052 95 V CA -0.121 62.175 62.300 -0.007 0.000 0.885 95 V CB 2.126 34.003 31.823 0.089 0.000 0.999 95 V HN 0.950 nan 8.190 nan 0.000 0.424 96 T N 7.593 122.146 114.554 -0.002 0.000 2.856 96 T HA 0.795 5.147 4.350 0.003 0.000 0.283 96 T C -0.880 173.877 174.700 0.097 0.000 1.008 96 T CA -0.136 61.917 62.100 -0.078 0.000 0.997 96 T CB 1.166 69.960 68.868 -0.123 0.000 0.992 96 T HN 0.679 nan 8.240 nan 0.000 0.454 97 F N -0.898 119.068 119.950 0.028 0.000 2.643 97 F HA 0.660 5.188 4.527 0.002 0.000 0.314 97 F C -0.766 175.060 175.800 0.043 0.000 1.096 97 F CA -1.498 56.527 58.000 0.040 0.000 0.953 97 F CB 0.787 39.826 39.000 0.065 0.000 1.345 97 F HN 0.220 nan 8.300 nan 0.000 0.468 98 D N 1.457 121.976 120.400 0.197 0.000 2.351 98 D HA 0.176 4.818 4.640 0.003 0.000 0.251 98 D C 1.186 177.586 176.300 0.166 0.000 1.137 98 D CA -0.066 53.996 54.000 0.103 0.000 0.879 98 D CB 2.315 43.169 40.800 0.090 0.000 1.181 98 D HN 0.474 nan 8.370 nan 0.000 0.448 99 V N 2.324 122.276 119.914 0.064 0.000 2.759 99 V HA -0.214 3.908 4.120 0.003 0.000 0.256 99 V C 2.372 178.510 176.094 0.073 0.000 1.080 99 V CA 1.834 64.178 62.300 0.074 0.000 1.101 99 V CB -0.542 31.287 31.823 0.009 0.000 0.698 99 V HN 0.627 nan 8.190 nan 0.000 0.477 100 S N 0.015 115.754 115.700 0.064 0.000 2.469 100 S HA -0.192 4.280 4.470 0.003 0.000 0.238 100 S C 1.929 176.569 174.600 0.066 0.000 0.998 100 S CA 1.264 59.498 58.200 0.057 0.000 0.957 100 S CB -0.425 62.803 63.200 0.047 0.000 0.764 100 S HN 0.510 nan 8.310 nan 0.000 0.514 101 K N 0.509 120.960 120.400 0.085 0.000 2.288 101 K HA 0.306 4.628 4.320 0.003 0.000 0.201 101 K C 0.842 177.460 176.600 0.030 0.000 1.048 101 K CA 0.513 56.839 56.287 0.064 0.000 0.956 101 K CB -0.764 31.779 32.500 0.073 0.000 0.746 101 K HN 0.592 nan 8.250 nan 0.000 0.461 102 L N 1.131 122.360 121.223 0.010 0.000 2.375 102 L HA 0.384 4.726 4.340 0.003 0.000 0.268 102 L C -0.172 176.773 176.870 0.126 0.000 1.058 102 L CA -0.979 53.844 54.840 -0.028 0.000 0.803 102 L CB 1.751 43.697 42.059 -0.190 0.000 1.212 102 L HN -0.062 nan 8.230 nan 0.000 0.451 103 K N -0.157 120.407 120.400 0.273 0.000 2.378 103 K HA 0.433 4.755 4.320 0.003 0.000 0.252 103 K C -0.886 175.839 176.600 0.208 0.000 0.931 103 K CA -1.075 55.325 56.287 0.189 0.000 0.794 103 K CB 1.635 34.217 32.500 0.136 0.000 1.181 103 K HN 0.629 nan 8.250 nan 0.000 0.425 104 E N 0.399 120.674 120.200 0.125 0.000 2.502 104 E HA 0.268 4.620 4.350 0.003 0.000 0.261 104 E C 1.089 177.727 176.600 0.062 0.000 0.974 104 E CA 1.161 57.616 56.400 0.092 0.000 0.936 104 E CB 0.243 29.977 29.700 0.057 0.000 0.926 104 E HN 1.021 nan 8.360 nan 0.000 0.459 105 G N 2.369 111.190 108.800 0.036 0.000 2.232 105 G HA2 -0.215 3.747 3.960 0.003 0.000 0.226 105 G HA3 -0.215 3.747 3.960 0.003 0.000 0.226 105 G C 0.055 174.925 174.900 -0.050 0.000 0.996 105 G CA -0.243 44.856 45.100 -0.002 0.000 0.626 105 G HN 0.497 nan 8.290 nan 0.000 0.509 106 E N 0.863 121.011 120.200 -0.087 0.000 2.250 106 E HA 0.536 4.888 4.350 0.003 0.000 0.269 106 E C -0.230 176.082 176.600 -0.480 0.000 1.018 106 E CA -0.459 55.774 56.400 -0.279 0.000 0.873 106 E CB 0.938 30.439 29.700 -0.331 0.000 1.134 106 E HN 0.313 nan 8.360 nan 0.000 0.403 107 Q N 1.672 121.155 119.800 -0.528 0.000 2.314 107 Q HA 0.338 4.680 4.340 0.003 0.000 0.259 107 Q C -0.949 174.722 176.000 -0.548 0.000 0.951 107 Q CA -0.402 55.160 55.803 -0.403 0.000 0.909 107 Q CB 0.803 29.422 28.738 -0.198 0.000 1.236 107 Q HN 0.400 nan 8.270 nan 0.000 0.444 108 Y N 1.233 121.547 120.300 0.023 0.000 2.468 108 Y HA 0.553 5.105 4.550 0.003 0.000 0.342 108 Y C 0.283 176.209 175.900 0.043 0.000 1.021 108 Y CA -0.866 57.252 58.100 0.030 0.000 1.079 108 Y CB 1.549 40.029 38.460 0.034 0.000 1.226 108 Y HN 0.357 nan 8.280 nan 0.000 0.460 109 M N 4.012 123.737 119.600 0.208 0.000 2.395 109 M HA 0.381 4.863 4.480 0.003 0.000 0.307 109 M C -1.118 175.263 176.300 0.134 0.000 1.091 109 M CA -0.831 54.545 55.300 0.127 0.000 0.919 109 M CB 1.738 34.400 32.600 0.103 0.000 1.662 109 M HN 0.676 nan 8.290 nan 0.000 0.440 110 F N 1.896 121.835 119.950 -0.018 0.000 2.483 110 F HA 0.984 5.513 4.527 0.004 0.000 0.329 110 F C -1.034 174.723 175.800 -0.072 0.000 1.064 110 F CA -1.097 56.641 58.000 -0.436 0.000 0.986 110 F CB 1.202 39.813 39.000 -0.648 0.000 1.218 110 F HN 0.542 nan 8.300 nan 0.000 0.484 111 F N -0.221 119.669 119.950 -0.101 0.000 2.842 111 F HA 0.492 5.020 4.527 0.002 0.000 0.319 111 F C -1.589 174.386 175.800 0.291 0.000 1.159 111 F CA -1.989 56.103 58.000 0.152 0.000 0.902 111 F CB 0.195 39.185 39.000 -0.017 0.000 1.311 111 F HN 0.852 nan 8.300 nan 0.000 0.453 112 C N 1.775 121.407 119.300 0.552 0.000 2.369 112 C HA 0.788 5.250 4.460 0.003 0.000 0.358 112 C C 1.305 176.521 174.990 0.376 0.000 1.274 112 C CA 0.423 59.666 59.018 0.375 0.000 1.935 112 C CB 0.088 27.953 27.740 0.208 0.000 2.431 112 C HN 1.086 nan 8.230 nan 0.000 0.545 113 A N 4.447 127.435 122.820 0.280 0.000 2.275 113 A HA 0.532 4.854 4.320 0.003 0.000 0.212 113 A C 1.219 178.769 177.584 -0.057 0.000 1.201 113 A CA 0.691 52.864 52.037 0.226 0.000 0.843 113 A CB -0.464 18.687 19.000 0.251 0.000 0.873 113 A HN 1.374 nan 8.150 nan 0.000 0.492 114 A N 0.366 123.040 122.820 -0.243 0.000 2.498 114 A HA 0.514 4.837 4.320 0.003 0.000 0.239 114 A C 0.936 177.953 177.584 -0.945 0.000 1.068 114 A CA 0.138 51.609 52.037 -0.943 0.000 0.766 114 A CB -0.322 18.163 19.000 -0.859 0.000 1.003 114 A HN 1.559 nan 8.150 nan 0.000 0.497 115 A N 1.827 123.928 122.820 -1.198 0.000 2.572 115 A HA 0.443 4.765 4.320 0.003 0.000 0.256 115 A C 1.581 179.016 177.584 -0.248 0.000 1.041 115 A CA 1.191 52.922 52.037 -0.511 0.000 0.790 115 A CB -1.279 17.546 19.000 -0.291 0.000 0.947 115 A HN 2.732 nan 8.150 nan 0.000 0.518 116 A N 1.856 124.612 122.820 -0.107 0.000 3.396 116 A HA -0.265 4.057 4.320 0.003 0.000 0.267 116 A C 1.176 178.827 177.584 0.110 0.000 1.139 116 A CA 1.845 53.885 52.037 0.005 0.000 1.115 116 A CB -2.852 16.161 19.000 0.022 0.000 1.133 116 A HN 1.120 nan 8.150 nan 0.000 0.920 117 H N -1.129 117.888 119.070 -0.089 0.000 2.462 117 H HA 0.137 4.696 4.556 0.004 0.000 0.292 117 H C 2.548 177.836 175.328 -0.066 0.000 1.049 117 H CA 0.806 56.813 56.048 -0.068 0.000 1.334 117 H CB 0.082 29.819 29.762 -0.042 0.000 1.404 117 H HN 0.800 nan 8.280 nan 0.000 0.544 118 A N 1.348 124.213 122.820 0.074 0.000 2.019 118 A HA -0.097 4.225 4.320 0.003 0.000 0.219 118 A C 2.578 180.141 177.584 -0.033 0.000 1.164 118 A CA 1.113 53.162 52.037 0.019 0.000 0.644 118 A CB -0.609 18.340 19.000 -0.085 0.000 0.805 118 A HN 0.451 nan 8.150 nan 0.000 0.449 119 A N -0.444 122.354 122.820 -0.037 0.000 1.940 119 A HA 0.131 4.453 4.320 0.003 0.000 0.219 119 A C 2.285 179.844 177.584 -0.041 0.000 1.176 119 A CA 2.208 54.218 52.037 -0.046 0.000 0.631 119 A CB -0.594 18.384 19.000 -0.037 0.000 0.814 119 A HN 1.122 nan 8.150 nan 0.000 0.446 120 A N -2.108 120.685 122.820 -0.045 0.000 2.229 120 A HA 0.524 4.846 4.320 0.003 0.000 0.211 120 A C 0.995 178.544 177.584 -0.059 0.000 1.193 120 A CA 0.095 52.097 52.037 -0.058 0.000 0.879 120 A CB 0.089 19.036 19.000 -0.089 0.000 0.911 120 A HN 0.402 nan 8.150 nan 0.000 0.492 121 M N 2.327 121.890 119.600 -0.062 0.000 2.325 121 M HA 0.297 4.779 4.480 0.003 0.000 0.305 121 M C -0.708 175.724 176.300 0.220 0.000 1.047 121 M CA -0.389 54.865 55.300 -0.077 0.000 0.981 121 M CB 0.875 33.167 32.600 -0.513 0.000 1.307 121 M HN 0.286 nan 8.290 nan 0.000 0.418 122 K N 0.877 121.383 120.400 0.177 0.000 2.578 122 K HA 0.956 5.278 4.320 0.003 0.000 0.287 122 K C -1.136 175.204 176.600 -0.433 0.000 1.010 122 K CA -0.630 55.614 56.287 -0.071 0.000 0.889 122 K CB 1.851 34.313 32.500 -0.064 0.000 1.514 122 K HN 0.482 nan 8.250 nan 0.000 0.424 123 G N -0.283 107.938 108.800 -0.966 0.000 2.441 123 G HA2 0.417 4.380 3.960 0.003 0.000 0.294 123 G HA3 0.417 4.380 3.960 0.003 0.000 0.294 123 G C -1.429 173.120 174.900 -0.586 0.000 1.393 123 G CA -0.143 44.455 45.100 -0.836 0.000 0.796 123 G HN 0.946 nan 8.290 nan 0.000 0.494 124 T N -1.670 112.843 114.554 -0.068 0.000 2.907 124 T HA 0.714 5.066 4.350 0.003 0.000 0.284 124 T C -0.283 174.642 174.700 0.376 0.000 1.004 124 T CA -0.601 61.574 62.100 0.124 0.000 1.063 124 T CB 1.794 70.723 68.868 0.101 0.000 0.992 124 T HN 1.009 nan 8.240 nan 0.000 0.483 125 L N 1.937 123.372 121.223 0.353 0.000 2.362 125 L HA 0.725 5.067 4.340 0.003 0.000 0.275 125 L C -1.050 175.970 176.870 0.250 0.000 0.998 125 L CA -0.291 54.738 54.840 0.315 0.000 0.820 125 L CB 2.029 44.292 42.059 0.340 0.000 1.270 125 L HN 0.946 nan 8.230 nan 0.000 0.415 126 T N 5.010 119.653 114.554 0.148 0.000 2.916 126 T HA 0.418 4.771 4.350 0.003 0.000 0.298 126 T C -0.551 174.181 174.700 0.054 0.000 1.031 126 T CA -0.516 61.665 62.100 0.135 0.000 0.993 126 T CB 1.762 70.690 68.868 0.100 0.000 1.045 126 T HN 0.431 nan 8.240 nan 0.000 0.454 127 L N 3.203 124.470 121.223 0.074 0.000 2.360 127 L HA 0.486 4.828 4.340 0.003 0.000 0.276 127 L C 0.386 177.272 176.870 0.026 0.000 1.121 127 L CA 0.156 55.011 54.840 0.025 0.000 0.845 127 L CB 0.571 42.661 42.059 0.052 0.000 1.143 127 L HN 0.517 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.404 120.400 0.006 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.294 56.287 0.012 0.000 0.838 128 K CB 0.000 32.508 32.500 0.014 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543