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 3nb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKDNTWYTG AKLGWSQXXX XXXXXXXXXX HENKLGAGAF GGYQVNPYVG DATA SEQUENCE FEMGYDWLGR MPYXXXXXXX AYKAQGVQLT AKLGYPITDD LDIYTRLGGM DATA SEQUENCE VWRADTYSNV YGKNHDTGVS PVFAGGVEYA ITPEIATRLE YQWTNXXXXX DATA SEQUENCE XXXXXXXXXG MLSLGVSYRF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.463 177.584 -0.202 0.000 1.274 1 A CA 0.000 51.909 52.037 -0.214 0.000 0.836 1 A CB 0.000 18.860 19.000 -0.232 0.000 0.831 2 P HA 0.185 nan 4.420 nan 0.000 0.267 2 P C -0.448 176.764 177.300 -0.146 0.000 1.201 2 P CA 0.086 63.082 63.100 -0.174 0.000 0.775 2 P CB 0.313 31.923 31.700 -0.150 0.000 0.854 3 K N 1.512 121.847 120.400 -0.107 0.000 2.469 3 K HA 0.028 4.348 4.320 -0.000 0.000 0.274 3 K C -0.039 176.481 176.600 -0.133 0.000 0.983 3 K CA 0.038 56.267 56.287 -0.098 0.000 0.974 3 K CB -0.043 32.424 32.500 -0.055 0.000 0.913 3 K HN 0.452 nan 8.250 nan 0.000 0.493 4 D N 2.007 122.332 120.400 -0.125 0.000 2.472 4 D HA -0.079 4.561 4.640 -0.000 0.000 0.237 4 D C 0.562 176.758 176.300 -0.173 0.000 1.141 4 D CA 0.641 54.549 54.000 -0.153 0.000 0.875 4 D CB 0.151 40.899 40.800 -0.087 0.000 1.192 4 D HN 0.557 nan 8.370 nan 0.000 0.450 5 N N 0.385 118.892 118.700 -0.322 0.000 2.738 5 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 5 N C -1.208 174.168 175.510 -0.223 0.000 1.047 5 N CA 1.242 54.113 53.050 -0.298 0.000 0.707 5 N CB -0.988 37.522 38.487 0.038 0.000 0.937 5 N HN 0.546 nan 8.380 nan 0.000 0.545 6 T N -4.129 110.177 114.554 -0.413 0.000 2.883 6 T HA 0.760 5.110 4.350 -0.000 0.000 0.296 6 T C -0.402 174.217 174.700 -0.134 0.000 1.117 6 T CA -0.862 61.189 62.100 -0.082 0.000 1.006 6 T CB 1.118 70.021 68.868 0.058 0.000 1.191 6 T HN 0.253 nan 8.240 nan 0.000 0.508 7 W N 0.706 122.140 121.300 0.224 0.000 2.655 7 W HA 0.741 5.401 4.660 -0.000 0.000 0.358 7 W C -0.872 175.941 176.519 0.491 0.000 1.100 7 W CA -0.659 56.855 57.345 0.281 0.000 1.195 7 W CB 1.235 30.814 29.460 0.198 0.000 1.403 7 W HN 0.936 nan 8.180 nan 0.000 0.589 8 Y N -1.561 119.096 120.300 0.596 0.000 2.638 8 Y HA 0.824 5.374 4.550 -0.000 0.000 0.335 8 Y C -0.855 175.281 175.900 0.393 0.000 1.155 8 Y CA -1.500 56.846 58.100 0.410 0.000 1.046 8 Y CB 1.686 40.252 38.460 0.176 0.000 1.303 8 Y HN 0.366 nan 8.280 nan 0.000 0.460 9 T N 0.428 115.210 114.554 0.379 0.000 2.923 9 T HA 0.795 5.145 4.350 -0.000 0.000 0.311 9 T C -0.757 173.851 174.700 -0.154 0.000 1.183 9 T CA 0.081 62.251 62.100 0.117 0.000 1.020 9 T CB 1.393 70.423 68.868 0.271 0.000 1.165 9 T HN 1.562 nan 8.240 nan 0.000 0.482 10 G N 1.010 109.415 108.800 -0.659 0.000 2.687 10 G HA2 0.843 4.803 3.960 -0.000 0.000 0.291 10 G HA3 0.843 4.803 3.960 -0.000 0.000 0.291 10 G C -1.568 172.954 174.900 -0.631 0.000 1.420 10 G CA -0.160 44.442 45.100 -0.829 0.000 0.796 10 G HN 1.065 nan 8.290 nan 0.000 0.485 11 A N -0.339 122.361 122.820 -0.201 0.000 2.515 11 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 11 A C -0.731 176.981 177.584 0.213 0.000 1.094 11 A CA -0.703 51.361 52.037 0.045 0.000 0.718 11 A CB 1.954 20.985 19.000 0.052 0.000 1.307 11 A HN 0.658 nan 8.150 nan 0.000 0.408 12 K N 0.134 120.663 120.400 0.215 0.000 2.509 12 K HA 0.698 5.018 4.320 -0.000 0.000 0.266 12 K C -1.654 174.997 176.600 0.084 0.000 0.987 12 K CA -0.654 55.745 56.287 0.187 0.000 0.868 12 K CB 2.295 34.927 32.500 0.220 0.000 1.421 12 K HN 0.551 nan 8.250 nan 0.000 0.444 13 L N 0.671 121.929 121.223 0.058 0.000 2.346 13 L HA 0.668 5.008 4.340 -0.000 0.000 0.276 13 L C 0.134 177.011 176.870 0.012 0.000 1.006 13 L CA -0.777 54.063 54.840 -0.001 0.000 0.817 13 L CB 2.060 44.127 42.059 0.014 0.000 1.272 13 L HN 0.804 nan 8.230 nan 0.000 0.421 14 G N 0.675 109.450 108.800 -0.043 0.000 2.605 14 G HA2 0.610 4.570 3.960 -0.000 0.000 0.296 14 G HA3 0.610 4.570 3.960 -0.000 0.000 0.296 14 G C -2.730 172.243 174.900 0.121 0.000 1.304 14 G CA -0.351 44.763 45.100 0.022 0.000 0.941 14 G HN 0.555 nan 8.290 nan 0.000 0.475 15 W N 0.755 122.023 121.300 -0.053 0.000 3.259 15 W HA 0.717 5.377 4.660 -0.000 0.000 0.331 15 W C -0.924 175.595 176.519 0.001 0.000 1.144 15 W CA -1.199 56.129 57.345 -0.028 0.000 1.227 15 W CB 1.912 31.368 29.460 -0.006 0.000 1.371 15 W HN 0.756 nan 8.180 nan 0.000 0.491 16 S N 3.657 119.160 115.700 -0.329 0.000 2.588 16 S HA 0.681 5.151 4.470 -0.000 0.000 0.275 16 S C -1.056 173.289 174.600 -0.425 0.000 1.130 16 S CA -0.483 57.425 58.200 -0.488 0.000 0.855 16 S CB 1.644 64.722 63.200 -0.204 0.000 1.116 16 S HN 0.608 nan 8.310 nan 0.000 0.472 32 E N 0.207 120.640 120.200 0.389 0.000 2.432 32 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 32 E C -1.455 175.301 176.600 0.260 0.000 0.937 32 E CA -0.803 55.726 56.400 0.215 0.000 0.812 32 E CB 0.994 30.737 29.700 0.071 0.000 1.377 32 E HN 0.435 nan 8.360 nan 0.000 0.399 33 N N 2.631 121.507 118.700 0.294 0.000 2.314 33 N HA 0.430 5.170 4.740 -0.000 0.000 0.304 33 N C -1.019 174.634 175.510 0.238 0.000 1.073 33 N CA -0.576 52.665 53.050 0.318 0.000 0.822 33 N CB 1.886 40.611 38.487 0.397 0.000 1.280 33 N HN 0.216 nan 8.380 nan 0.000 0.489 34 K N 1.668 122.213 120.400 0.241 0.000 2.324 34 K HA 0.616 4.936 4.320 -0.000 0.000 0.253 34 K C -0.841 175.894 176.600 0.225 0.000 0.932 34 K CA -0.490 55.908 56.287 0.185 0.000 0.799 34 K CB 2.193 34.761 32.500 0.114 0.000 1.154 34 K HN 0.288 nan 8.250 nan 0.000 0.425 35 L N 0.899 122.205 121.223 0.139 0.000 2.371 35 L HA 0.785 5.125 4.340 -0.000 0.000 0.262 35 L C 0.117 176.864 176.870 -0.205 0.000 1.006 35 L CA -0.650 54.218 54.840 0.046 0.000 0.818 35 L CB 2.397 44.489 42.059 0.057 0.000 1.354 35 L HN 0.909 nan 8.230 nan 0.000 0.415 36 G N 0.478 109.004 108.800 -0.457 0.000 2.500 36 G HA2 0.794 4.754 3.960 -0.000 0.000 0.299 36 G HA3 0.794 4.754 3.960 -0.000 0.000 0.299 36 G C -2.139 172.215 174.900 -0.909 0.000 1.242 36 G CA 0.245 44.555 45.100 -1.317 0.000 0.859 36 G HN 0.884 nan 8.290 nan 0.000 0.481 37 A N -2.244 119.831 122.820 -1.241 0.000 2.568 37 A HA 1.057 5.377 4.320 -0.000 0.000 0.291 37 A C -0.164 177.236 177.584 -0.307 0.000 1.159 37 A CA 0.308 52.068 52.037 -0.461 0.000 0.679 37 A CB 1.390 20.326 19.000 -0.107 0.000 1.285 37 A HN 2.451 nan 8.150 nan 0.000 0.428 38 G N -1.901 106.904 108.800 0.008 0.000 2.608 38 G HA2 0.833 4.793 3.960 -0.000 0.000 0.291 38 G HA3 0.833 4.793 3.960 -0.000 0.000 0.291 38 G C -1.016 174.033 174.900 0.250 0.000 1.425 38 G CA 0.319 45.504 45.100 0.142 0.000 0.787 38 G HN 2.071 nan 8.290 nan 0.000 0.484 39 A N -0.782 122.229 122.820 0.319 0.000 2.498 39 A HA 0.986 5.306 4.320 -0.000 0.000 0.298 39 A C -1.144 176.644 177.584 0.339 0.000 1.075 39 A CA -0.701 51.484 52.037 0.246 0.000 0.714 39 A CB 1.395 20.515 19.000 0.199 0.000 1.299 39 A HN 2.031 nan 8.150 nan 0.000 0.407 40 F N -0.888 119.165 119.950 0.171 0.000 2.645 40 F HA 0.887 5.414 4.527 -0.000 0.000 0.310 40 F C -0.052 175.838 175.800 0.150 0.000 1.102 40 F CA -0.593 57.501 58.000 0.157 0.000 0.952 40 F CB 1.424 40.515 39.000 0.152 0.000 1.326 40 F HN 0.946 nan 8.300 nan 0.000 0.456 41 G N -0.330 108.627 108.800 0.262 0.000 2.667 41 G HA2 0.700 4.660 3.960 -0.000 0.000 0.298 41 G HA3 0.700 4.660 3.960 -0.000 0.000 0.298 41 G C -1.421 173.485 174.900 0.010 0.000 1.377 41 G CA -0.657 44.509 45.100 0.110 0.000 0.964 41 G HN 1.283 nan 8.290 nan 0.000 0.493 42 G N -1.220 107.319 108.800 -0.434 0.000 2.684 42 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 42 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 42 G C -2.332 172.296 174.900 -0.454 0.000 1.425 42 G CA -0.743 44.010 45.100 -0.578 0.000 0.822 42 G HN 0.893 nan 8.290 nan 0.000 0.482 43 Y N 0.381 120.445 120.300 -0.393 0.000 2.346 43 Y HA 0.678 5.228 4.550 -0.000 0.000 0.332 43 Y C -0.361 175.437 175.900 -0.169 0.000 0.985 43 Y CA -0.969 56.790 58.100 -0.568 0.000 1.112 43 Y CB 2.418 40.301 38.460 -0.963 0.000 1.170 43 Y HN 0.550 nan 8.280 nan 0.000 0.447 44 Q N 3.761 123.197 119.800 -0.606 0.000 2.257 44 Q HA 0.465 4.805 4.340 -0.000 0.000 0.255 44 Q C -0.536 175.069 176.000 -0.658 0.000 0.920 44 Q CA -0.189 55.373 55.803 -0.402 0.000 0.927 44 Q CB 1.842 30.450 28.738 -0.218 0.000 1.229 44 Q HN 0.758 nan 8.270 nan 0.000 0.433 45 V N 3.041 122.763 119.914 -0.321 0.000 2.374 45 V HA 0.122 4.242 4.120 -0.000 0.000 0.241 45 V C 0.215 176.235 176.094 -0.124 0.000 1.034 45 V CA 1.462 63.669 62.300 -0.156 0.000 1.037 45 V CB -0.501 31.358 31.823 0.061 0.000 0.682 45 V HN 0.945 nan 8.190 nan 0.000 0.463 46 N N -2.086 116.545 118.700 -0.116 0.000 3.039 46 N HA 0.343 5.083 4.740 -0.000 0.000 0.257 46 N C -2.830 172.560 175.510 -0.199 0.000 1.497 46 N CA -1.523 51.465 53.050 -0.104 0.000 0.861 46 N CB 0.640 39.130 38.487 0.004 0.000 1.479 46 N HN -0.253 nan 8.380 nan 0.000 0.547 47 P HA -0.031 nan 4.420 nan 0.000 0.223 47 P C -0.067 176.846 177.300 -0.646 0.000 1.144 47 P CA 1.352 64.108 63.100 -0.572 0.000 0.783 47 P CB -0.126 31.099 31.700 -0.792 0.000 0.771 48 Y N -2.863 117.413 120.300 -0.040 0.000 2.444 48 Y HA 0.240 4.790 4.550 -0.000 0.000 0.252 48 Y C 0.787 176.647 175.900 -0.067 0.000 1.091 48 Y CA -0.171 57.915 58.100 -0.022 0.000 1.276 48 Y CB 0.416 38.878 38.460 0.004 0.000 1.170 48 Y HN -0.351 nan 8.280 nan 0.000 0.517 49 V N 0.223 120.130 119.914 -0.012 0.000 2.577 49 V HA 0.861 4.981 4.120 -0.000 0.000 0.303 49 V C 0.113 176.037 176.094 -0.284 0.000 1.042 49 V CA -0.682 61.526 62.300 -0.153 0.000 0.872 49 V CB 1.343 33.095 31.823 -0.118 0.000 0.998 49 V HN 0.230 nan 8.190 nan 0.000 0.423 50 G N 2.575 111.116 108.800 -0.431 0.000 2.725 50 G HA2 0.830 4.790 3.960 -0.000 0.000 0.288 50 G HA3 0.830 4.790 3.960 -0.000 0.000 0.288 50 G C -1.964 172.508 174.900 -0.713 0.000 1.399 50 G CA -0.541 44.324 45.100 -0.391 0.000 0.859 50 G HN 0.333 nan 8.290 nan 0.000 0.479 51 F N -0.376 119.619 119.950 0.073 0.000 2.551 51 F HA 0.643 5.170 4.527 -0.000 0.000 0.316 51 F C 0.250 176.084 175.800 0.056 0.000 1.089 51 F CA -0.651 57.386 58.000 0.061 0.000 0.915 51 F CB 2.760 41.794 39.000 0.056 0.000 1.186 51 F HN 0.339 nan 8.300 nan 0.000 0.456 52 E N 2.227 122.564 120.200 0.228 0.000 2.367 52 E HA 0.549 4.899 4.350 -0.000 0.000 0.273 52 E C -1.435 175.265 176.600 0.167 0.000 0.903 52 E CA -1.105 55.398 56.400 0.171 0.000 0.764 52 E CB 3.521 33.308 29.700 0.146 0.000 1.252 52 E HN 0.605 nan 8.360 nan 0.000 0.446 53 M N 1.420 121.129 119.600 0.181 0.000 2.321 53 M HA 0.614 5.094 4.480 -0.000 0.000 0.315 53 M C -1.074 175.358 176.300 0.220 0.000 1.052 53 M CA -0.301 55.100 55.300 0.169 0.000 0.936 53 M CB 1.651 34.341 32.600 0.150 0.000 1.639 53 M HN 0.636 nan 8.290 nan 0.000 0.433 54 G N 2.603 111.525 108.800 0.204 0.000 2.574 54 G HA2 0.616 4.576 3.960 -0.000 0.000 0.299 54 G HA3 0.616 4.576 3.960 -0.000 0.000 0.299 54 G C -2.710 172.352 174.900 0.271 0.000 1.298 54 G CA -0.372 44.883 45.100 0.259 0.000 0.952 54 G HN 0.708 nan 8.290 nan 0.000 0.477 55 Y N 0.870 121.273 120.300 0.171 0.000 2.373 55 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 55 Y C -1.216 174.793 175.900 0.182 0.000 0.979 55 Y CA -0.995 57.203 58.100 0.163 0.000 1.080 55 Y CB 2.014 40.570 38.460 0.159 0.000 1.190 55 Y HN 0.480 nan 8.280 nan 0.000 0.446 56 D N 5.731 125.781 120.400 -0.583 0.000 2.645 56 D HA 0.309 4.949 4.640 -0.000 0.000 0.228 56 D C -1.296 174.692 176.300 -0.519 0.000 1.148 56 D CA -0.221 53.511 54.000 -0.447 0.000 0.860 56 D CB 2.274 42.953 40.800 -0.201 0.000 1.548 56 D HN 0.681 nan 8.370 nan 0.000 0.460 57 W N 0.740 121.837 121.300 -0.340 0.000 2.962 57 W HA 0.741 5.401 4.660 -0.000 0.000 0.341 57 W C -2.166 174.336 176.519 -0.029 0.000 1.155 57 W CA -0.973 56.276 57.345 -0.159 0.000 1.165 57 W CB 0.894 30.330 29.460 -0.040 0.000 1.435 57 W HN 0.180 nan 8.180 nan 0.000 0.546 58 L N 2.013 123.377 121.223 0.235 0.000 2.431 58 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 58 L C 0.100 177.189 176.870 0.365 0.000 0.978 58 L CA -0.665 54.236 54.840 0.102 0.000 0.822 58 L CB 2.398 44.478 42.059 0.035 0.000 1.310 58 L HN 0.727 nan 8.230 nan 0.000 0.409 59 G N 1.122 110.136 108.800 0.356 0.000 2.524 59 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 59 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 59 G C -1.485 173.564 174.900 0.248 0.000 1.279 59 G CA -0.684 44.645 45.100 0.381 0.000 0.974 59 G HN 0.502 nan 8.290 nan 0.000 0.484 60 R N 1.535 122.164 120.500 0.214 0.000 2.389 60 R HA 0.352 4.692 4.340 -0.000 0.000 0.295 60 R C 0.386 176.755 176.300 0.114 0.000 1.075 60 R CA -0.341 55.844 56.100 0.141 0.000 1.005 60 R CB 0.439 30.790 30.300 0.084 0.000 0.987 60 R HN 0.305 nan 8.270 nan 0.000 0.452 61 M N 4.895 124.557 119.600 0.104 0.000 2.314 61 M HA 0.325 4.805 4.480 -0.000 0.000 0.342 61 M C -1.919 174.401 176.300 0.033 0.000 1.171 61 M CA -2.624 52.731 55.300 0.093 0.000 1.098 61 M CB 0.795 33.468 32.600 0.122 0.000 1.559 61 M HN 0.442 nan 8.290 nan 0.000 0.459 62 P HA 0.117 nan 4.420 nan 0.000 0.266 62 P C -0.920 176.393 177.300 0.020 0.000 1.195 62 P CA 0.262 63.330 63.100 -0.053 0.000 0.768 62 P CB 0.054 31.797 31.700 0.071 0.000 0.838 72 Y N 1.342 121.706 120.300 0.107 0.000 2.326 72 Y HA 0.680 5.230 4.550 -0.000 0.000 0.331 72 Y C 0.199 176.178 175.900 0.133 0.000 0.962 72 Y CA -0.665 57.503 58.100 0.113 0.000 1.167 72 Y CB 2.087 40.596 38.460 0.081 0.000 1.148 72 Y HN 0.676 nan 8.280 nan 0.000 0.463 73 K N 2.302 122.830 120.400 0.213 0.000 2.464 73 K HA 0.936 5.256 4.320 -0.000 0.000 0.253 73 K C -1.694 175.027 176.600 0.201 0.000 0.933 73 K CA -0.697 55.724 56.287 0.223 0.000 0.801 73 K CB 1.773 34.378 32.500 0.174 0.000 1.271 73 K HN 0.688 nan 8.250 nan 0.000 0.430 74 A N 3.274 126.228 122.820 0.225 0.000 2.435 74 A HA 0.599 4.919 4.320 -0.000 0.000 0.304 74 A C -1.520 176.195 177.584 0.219 0.000 1.064 74 A CA -0.669 51.486 52.037 0.198 0.000 0.727 74 A CB 1.757 20.829 19.000 0.119 0.000 1.284 74 A HN 0.718 nan 8.150 nan 0.000 0.415 75 Q N -0.308 119.624 119.800 0.222 0.000 2.389 75 Q HA 0.666 5.006 4.340 -0.000 0.000 0.277 75 Q C -0.475 175.639 176.000 0.189 0.000 1.082 75 Q CA -0.813 55.097 55.803 0.178 0.000 0.810 75 Q CB 2.880 31.787 28.738 0.281 0.000 1.374 75 Q HN 1.119 nan 8.270 nan 0.000 0.422 76 G N 0.175 109.020 108.800 0.075 0.000 2.733 76 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 76 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 76 G C -1.618 173.376 174.900 0.155 0.000 1.422 76 G CA -0.343 44.854 45.100 0.161 0.000 0.942 76 G HN 0.322 nan 8.290 nan 0.000 0.510 77 V N 1.523 121.558 119.914 0.202 0.000 2.604 77 V HA 0.702 4.822 4.120 -0.000 0.000 0.305 77 V C -0.147 176.025 176.094 0.131 0.000 1.043 77 V CA -0.631 61.794 62.300 0.208 0.000 0.888 77 V CB 1.392 33.344 31.823 0.215 0.000 0.995 77 V HN 1.011 nan 8.190 nan 0.000 0.429 78 Q N 3.985 123.853 119.800 0.113 0.000 2.456 78 Q HA 0.875 5.215 4.340 -0.000 0.000 0.283 78 Q C -1.852 174.190 176.000 0.069 0.000 1.084 78 Q CA -1.042 54.800 55.803 0.065 0.000 0.801 78 Q CB 3.009 31.763 28.738 0.027 0.000 1.434 78 Q HN 0.517 nan 8.270 nan 0.000 0.419 79 L N 1.507 122.755 121.223 0.042 0.000 2.439 79 L HA 0.698 5.038 4.340 -0.000 0.000 0.270 79 L C -1.460 175.437 176.870 0.045 0.000 0.972 79 L CA 0.267 55.142 54.840 0.059 0.000 0.836 79 L CB 2.340 44.425 42.059 0.045 0.000 1.255 79 L HN 0.980 nan 8.230 nan 0.000 0.404 80 T N 1.916 116.521 114.554 0.085 0.000 2.883 80 T HA 0.912 5.262 4.350 -0.000 0.000 0.301 80 T C -0.438 174.375 174.700 0.188 0.000 1.158 80 T CA -0.395 61.751 62.100 0.077 0.000 1.007 80 T CB 1.523 70.393 68.868 0.003 0.000 1.186 80 T HN 0.873 nan 8.240 nan 0.000 0.499 81 A N 1.549 124.477 122.820 0.180 0.000 2.327 81 A HA 0.685 5.005 4.320 -0.000 0.000 0.283 81 A C 0.078 177.652 177.584 -0.017 0.000 1.127 81 A CA -0.721 51.392 52.037 0.127 0.000 0.810 81 A CB 0.464 19.575 19.000 0.184 0.000 1.066 81 A HN 0.928 nan 8.150 nan 0.000 0.492 82 K N 2.691 123.003 120.400 -0.148 0.000 2.483 82 K HA 0.567 4.887 4.320 -0.000 0.000 0.256 82 K C -1.870 174.677 176.600 -0.088 0.000 0.961 82 K CA -0.461 55.777 56.287 -0.082 0.000 0.873 82 K CB 0.602 33.028 32.500 -0.123 0.000 1.107 82 K HN 0.536 nan 8.250 nan 0.000 0.432 83 L N 2.866 124.108 121.223 0.032 0.000 2.322 83 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 83 L C 0.304 177.267 176.870 0.155 0.000 1.014 83 L CA -0.248 54.636 54.840 0.073 0.000 0.815 83 L CB 2.026 44.141 42.059 0.093 0.000 1.247 83 L HN 0.799 nan 8.230 nan 0.000 0.421 84 G N 1.141 110.050 108.800 0.182 0.000 2.708 84 G HA2 0.693 4.653 3.960 -0.000 0.000 0.289 84 G HA3 0.693 4.653 3.960 -0.000 0.000 0.289 84 G C -2.169 172.943 174.900 0.354 0.000 1.416 84 G CA -0.456 44.765 45.100 0.203 0.000 0.829 84 G HN 0.510 nan 8.290 nan 0.000 0.480 85 Y N -1.594 118.788 120.300 0.137 0.000 2.552 85 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 85 Y C -3.001 172.941 175.900 0.069 0.000 1.094 85 Y CA -3.103 55.099 58.100 0.170 0.000 1.028 85 Y CB 1.729 40.296 38.460 0.180 0.000 1.321 85 Y HN 0.455 nan 8.280 nan 0.000 0.456 86 P HA 0.165 nan 4.420 nan 0.000 0.282 86 P C 0.350 177.704 177.300 0.090 0.000 1.274 86 P CA -0.136 62.995 63.100 0.052 0.000 0.770 86 P CB 1.365 33.094 31.700 0.047 0.000 0.867 87 I N 1.678 122.221 120.570 -0.045 0.000 2.480 87 I HA -0.001 4.169 4.170 -0.000 0.000 0.251 87 I C 1.508 177.630 176.117 0.009 0.000 1.124 87 I CA 1.496 62.788 61.300 -0.013 0.000 1.444 87 I CB -0.929 37.015 38.000 -0.094 0.000 1.098 87 I HN 0.392 nan 8.210 nan 0.000 0.428 88 T N -3.958 110.584 114.554 -0.021 0.000 2.778 88 T HA 0.314 4.663 4.350 -0.000 0.000 0.293 88 T C 0.511 175.203 174.700 -0.014 0.000 1.144 88 T CA -0.609 61.486 62.100 -0.009 0.000 1.010 88 T CB 1.946 70.807 68.868 -0.011 0.000 1.325 88 T HN -0.158 nan 8.240 nan 0.000 0.515 89 D N 0.324 120.720 120.400 -0.007 0.000 2.178 89 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 89 D C 1.085 177.370 176.300 -0.025 0.000 0.980 89 D CA 1.202 55.193 54.000 -0.014 0.000 0.842 89 D CB -0.037 40.759 40.800 -0.008 0.000 0.948 89 D HN 0.530 nan 8.370 nan 0.000 0.472 90 D N -0.535 119.855 120.400 -0.017 0.000 2.355 90 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 90 D C 0.582 176.857 176.300 -0.042 0.000 1.010 90 D CA -0.008 53.986 54.000 -0.010 0.000 0.875 90 D CB 1.136 41.954 40.800 0.031 0.000 0.966 90 D HN 0.146 nan 8.370 nan 0.000 0.512 91 L N 1.604 122.774 121.223 -0.087 0.000 2.313 91 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 91 L C -0.926 175.834 176.870 -0.183 0.000 1.013 91 L CA -0.400 54.322 54.840 -0.197 0.000 0.816 91 L CB 1.805 43.725 42.059 -0.231 0.000 1.236 91 L HN -0.284 nan 8.230 nan 0.000 0.419 92 D N 3.781 124.064 120.400 -0.196 0.000 2.252 92 D HA 0.484 5.124 4.640 -0.000 0.000 0.245 92 D C -0.227 175.952 176.300 -0.200 0.000 1.009 92 D CA -0.291 53.606 54.000 -0.172 0.000 0.870 92 D CB 2.625 43.367 40.800 -0.097 0.000 1.251 92 D HN 0.140 nan 8.370 nan 0.000 0.460 93 I N 2.084 122.463 120.570 -0.318 0.000 2.437 93 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 93 I C -0.314 175.704 176.117 -0.165 0.000 0.984 93 I CA -0.670 60.428 61.300 -0.336 0.000 1.214 93 I CB 0.864 38.558 38.000 -0.510 0.000 1.365 93 I HN 0.405 nan 8.210 nan 0.000 0.469 94 Y N 2.162 122.375 120.300 -0.145 0.000 2.638 94 Y HA 0.726 5.276 4.550 -0.000 0.000 0.335 94 Y C -1.032 174.867 175.900 -0.003 0.000 1.155 94 Y CA -0.963 57.097 58.100 -0.067 0.000 1.046 94 Y CB 1.310 39.723 38.460 -0.078 0.000 1.303 94 Y HN 0.416 nan 8.280 nan 0.000 0.460 95 T N 2.449 117.130 114.554 0.211 0.000 2.907 95 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 95 T C -1.049 173.793 174.700 0.236 0.000 1.043 95 T CA -1.056 61.142 62.100 0.163 0.000 1.003 95 T CB 1.513 70.467 68.868 0.143 0.000 1.084 95 T HN 0.668 nan 8.240 nan 0.000 0.483 96 R N 1.589 122.181 120.500 0.153 0.000 2.686 96 R HA 0.806 5.146 4.340 -0.000 0.000 0.286 96 R C -1.166 175.131 176.300 -0.005 0.000 0.969 96 R CA -0.962 55.183 56.100 0.076 0.000 0.898 96 R CB 1.885 32.215 30.300 0.050 0.000 1.183 96 R HN 0.594 nan 8.270 nan 0.000 0.456 97 L N -1.589 119.623 121.223 -0.018 0.000 2.482 97 L HA 0.976 5.315 4.340 -0.000 0.000 0.263 97 L C -0.458 176.330 176.870 -0.137 0.000 0.957 97 L CA -0.542 54.229 54.840 -0.115 0.000 0.836 97 L CB 2.471 44.581 42.059 0.086 0.000 1.324 97 L HN 0.787 nan 8.230 nan 0.000 0.406 98 G N 1.124 109.741 108.800 -0.304 0.000 2.485 98 G HA2 0.573 4.533 3.960 -0.000 0.000 0.182 98 G HA3 0.573 4.533 3.960 -0.000 0.000 0.182 98 G C -1.175 173.582 174.900 -0.239 0.000 1.172 98 G CA -0.109 44.885 45.100 -0.177 0.000 0.996 98 G HN 1.030 nan 8.290 nan 0.000 0.496 99 G N -0.790 107.932 108.800 -0.129 0.000 2.574 99 G HA2 0.705 4.665 3.960 -0.000 0.000 0.299 99 G HA3 0.705 4.665 3.960 -0.000 0.000 0.299 99 G C -1.064 173.810 174.900 -0.042 0.000 1.298 99 G CA -0.436 44.606 45.100 -0.097 0.000 0.952 99 G HN 0.855 nan 8.290 nan 0.000 0.477 100 M N 1.438 121.040 119.600 0.003 0.000 2.386 100 M HA 0.555 5.035 4.480 -0.000 0.000 0.293 100 M C -1.012 175.364 176.300 0.126 0.000 1.120 100 M CA -0.995 54.347 55.300 0.071 0.000 0.909 100 M CB 2.322 34.976 32.600 0.089 0.000 1.661 100 M HN 0.602 nan 8.290 nan 0.000 0.452 101 V N 3.708 123.682 119.914 0.099 0.000 2.370 101 V HA 0.735 4.855 4.120 -0.000 0.000 0.279 101 V C -0.987 175.177 176.094 0.117 0.000 1.029 101 V CA -0.266 62.047 62.300 0.022 0.000 0.870 101 V CB 0.702 32.518 31.823 -0.012 0.000 0.984 101 V HN 0.919 nan 8.190 nan 0.000 0.451 102 W N 3.974 125.301 121.300 0.045 0.000 2.820 102 W HA 0.831 5.491 4.660 -0.000 0.000 0.350 102 W C -0.897 175.669 176.519 0.078 0.000 1.116 102 W CA -1.167 56.213 57.345 0.058 0.000 1.146 102 W CB 2.025 31.508 29.460 0.039 0.000 1.433 102 W HN 0.770 nan 8.180 nan 0.000 0.561 103 R N 1.168 121.953 120.500 0.474 0.000 2.564 103 R HA 0.612 4.952 4.340 -0.000 0.000 0.284 103 R C -1.709 174.867 176.300 0.460 0.000 1.031 103 R CA -0.415 55.911 56.100 0.377 0.000 0.904 103 R CB 1.947 32.372 30.300 0.207 0.000 1.199 103 R HN 0.697 nan 8.270 nan 0.000 0.443 104 A N 3.714 126.817 122.820 0.471 0.000 2.319 104 A HA 0.465 4.785 4.320 -0.000 0.000 0.310 104 A C -1.451 176.258 177.584 0.209 0.000 1.152 104 A CA -0.742 51.476 52.037 0.302 0.000 0.783 104 A CB 1.302 20.462 19.000 0.267 0.000 1.184 104 A HN 0.793 nan 8.150 nan 0.000 0.474 105 D N 1.122 121.597 120.400 0.126 0.000 2.192 105 D HA 0.646 5.286 4.640 -0.000 0.000 0.246 105 D C -0.119 176.127 176.300 -0.090 0.000 1.042 105 D CA 0.280 54.316 54.000 0.061 0.000 0.847 105 D CB 1.837 42.675 40.800 0.064 0.000 1.186 105 D HN 0.396 nan 8.370 nan 0.000 0.461 106 T N 1.245 115.695 114.554 -0.172 0.000 2.930 106 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 106 T C -1.425 173.175 174.700 -0.167 0.000 1.052 106 T CA -0.471 61.376 62.100 -0.422 0.000 1.017 106 T CB 0.848 69.432 68.868 -0.473 0.000 1.137 106 T HN 0.225 nan 8.240 nan 0.000 0.511 107 Y N 1.152 121.330 120.300 -0.205 0.000 2.344 107 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 107 Y C 0.034 175.962 175.900 0.046 0.000 1.067 107 Y CA -0.483 57.602 58.100 -0.026 0.000 1.247 107 Y CB 1.643 40.117 38.460 0.024 0.000 1.113 107 Y HN 0.608 nan 8.280 nan 0.000 0.465 108 S N 1.916 117.693 115.700 0.130 0.000 2.681 108 S HA 0.388 4.858 4.470 -0.000 0.000 0.299 108 S C 0.426 175.120 174.600 0.157 0.000 1.113 108 S CA -0.599 57.681 58.200 0.134 0.000 1.013 108 S CB 0.827 64.054 63.200 0.045 0.000 1.076 108 S HN 0.732 nan 8.310 nan 0.000 0.534 109 N N 1.131 119.910 118.700 0.132 0.000 2.325 109 N HA 0.107 4.847 4.740 -0.000 0.000 0.182 109 N C 1.202 176.787 175.510 0.124 0.000 1.088 109 N CA 0.459 53.587 53.050 0.130 0.000 0.879 109 N CB 0.001 38.549 38.487 0.102 0.000 0.983 109 N HN 0.321 nan 8.380 nan 0.000 0.471 110 V N -0.524 119.475 119.914 0.142 0.000 2.436 110 V HA 0.010 4.130 4.120 -0.000 0.000 0.240 110 V C 0.925 177.238 176.094 0.365 0.000 1.040 110 V CA 0.959 63.397 62.300 0.231 0.000 1.052 110 V CB -0.443 31.515 31.823 0.224 0.000 0.707 110 V HN 0.104 nan 8.190 nan 0.000 0.469 111 Y N 1.198 121.507 120.300 0.015 0.000 2.457 111 Y HA 0.571 5.121 4.550 -0.000 0.000 0.263 111 Y C 1.490 177.368 175.900 -0.036 0.000 1.164 111 Y CA -0.259 57.837 58.100 -0.006 0.000 1.274 111 Y CB -0.459 38.000 38.460 -0.003 0.000 1.097 111 Y HN 0.371 nan 8.280 nan 0.000 0.523 112 G N 0.980 109.835 108.800 0.092 0.000 2.645 112 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 112 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 112 G C -0.245 174.545 174.900 -0.184 0.000 1.331 112 G CA -0.663 44.405 45.100 -0.053 0.000 0.890 112 G HN 0.234 nan 8.290 nan 0.000 0.572 113 K N 0.532 120.729 120.400 -0.339 0.000 2.258 113 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 113 K C 0.196 176.713 176.600 -0.138 0.000 1.007 113 K CA -0.108 55.947 56.287 -0.386 0.000 0.941 113 K CB 0.735 33.014 32.500 -0.369 0.000 0.966 113 K HN 0.612 nan 8.250 nan 0.000 0.480 114 N N 0.746 119.393 118.700 -0.089 0.000 2.708 114 N HA 0.316 5.056 4.740 -0.000 0.000 0.257 114 N C -1.928 173.636 175.510 0.090 0.000 1.373 114 N CA -0.637 52.417 53.050 0.008 0.000 0.843 114 N CB 1.465 39.950 38.487 -0.005 0.000 1.503 114 N HN 0.765 nan 8.380 nan 0.000 0.504 115 H N -1.144 117.912 119.070 -0.023 0.000 3.037 115 H HA 0.544 5.100 4.556 -0.000 0.000 0.336 115 H C -1.838 173.510 175.328 0.033 0.000 1.323 115 H CA -0.607 55.446 56.048 0.009 0.000 1.159 115 H CB 1.591 31.359 29.762 0.010 0.000 1.882 115 H HN 0.478 nan 8.280 nan 0.000 0.535 116 D N 0.959 121.378 120.400 0.032 0.000 2.732 116 D HA 0.437 5.077 4.640 -0.000 0.000 0.229 116 D C -0.821 175.490 176.300 0.018 0.000 1.152 116 D CA 0.071 54.059 54.000 -0.019 0.000 0.854 116 D CB 2.668 43.570 40.800 0.169 0.000 1.590 116 D HN 0.873 nan 8.370 nan 0.000 0.468 117 T N -0.550 113.817 114.554 -0.311 0.000 2.916 117 T HA 0.931 5.281 4.350 -0.000 0.000 0.292 117 T C 0.092 174.087 174.700 -1.174 0.000 1.055 117 T CA -0.675 61.010 62.100 -0.693 0.000 1.009 117 T CB 1.866 70.540 68.868 -0.324 0.000 1.118 117 T HN 0.503 nan 8.240 nan 0.000 0.497 118 G N -0.131 107.611 108.800 -1.763 0.000 2.559 118 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 118 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 118 G C -1.990 172.394 174.900 -0.861 0.000 1.424 118 G CA -0.658 43.717 45.100 -1.209 0.000 0.786 118 G HN 0.959 nan 8.290 nan 0.000 0.485 119 V N 0.129 119.901 119.914 -0.237 0.000 2.656 119 V HA 0.858 4.978 4.120 -0.000 0.000 0.307 119 V C -0.090 176.097 176.094 0.155 0.000 1.051 119 V CA -0.547 61.734 62.300 -0.031 0.000 0.893 119 V CB 1.570 33.367 31.823 -0.042 0.000 0.999 119 V HN 1.130 nan 8.190 nan 0.000 0.426 120 S N 4.791 120.602 115.700 0.186 0.000 2.550 120 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 120 S C -3.089 171.525 174.600 0.024 0.000 1.145 120 S CA -1.174 57.119 58.200 0.154 0.000 0.852 120 S CB 2.603 65.954 63.200 0.252 0.000 1.119 120 S HN 0.468 nan 8.310 nan 0.000 0.465 121 P HA 0.338 nan 4.420 nan 0.000 0.270 121 P C -1.312 175.762 177.300 -0.376 0.000 1.223 121 P CA -0.396 62.566 63.100 -0.229 0.000 0.785 121 P CB 0.670 32.284 31.700 -0.143 0.000 0.923 122 V N 3.154 122.640 119.914 -0.714 0.000 2.808 122 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 122 V C -1.630 173.802 176.094 -1.104 0.000 1.099 122 V CA -0.515 61.384 62.300 -0.669 0.000 0.920 122 V CB 0.971 32.595 31.823 -0.331 0.000 1.014 122 V HN 0.294 nan 8.190 nan 0.000 0.425 123 F N 3.995 123.545 119.950 -0.666 0.000 2.603 123 F HA 0.979 5.506 4.527 -0.000 0.000 0.317 123 F C 0.319 175.507 175.800 -1.020 0.000 1.066 123 F CA -0.094 57.331 58.000 -0.957 0.000 0.941 123 F CB 2.344 40.366 39.000 -1.631 0.000 1.291 123 F HN 0.777 nan 8.300 nan 0.000 0.472 124 A N 0.268 122.789 122.820 -0.498 0.000 2.606 124 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 124 A C -1.132 176.481 177.584 0.048 0.000 1.082 124 A CA -0.414 51.501 52.037 -0.202 0.000 0.685 124 A CB 1.574 20.540 19.000 -0.057 0.000 1.284 124 A HN 1.152 nan 8.150 nan 0.000 0.408 125 G N -0.857 108.063 108.800 0.200 0.000 2.591 125 G HA2 0.816 4.776 3.960 -0.000 0.000 0.306 125 G HA3 0.816 4.776 3.960 -0.000 0.000 0.306 125 G C -0.291 174.440 174.900 -0.281 0.000 1.334 125 G CA -0.053 45.046 45.100 -0.001 0.000 0.981 125 G HN 1.773 nan 8.290 nan 0.000 0.491 126 G N -1.301 107.022 108.800 -0.795 0.000 2.606 126 G HA2 0.784 4.744 3.960 -0.000 0.000 0.300 126 G HA3 0.784 4.744 3.960 -0.000 0.000 0.300 126 G C -1.259 173.245 174.900 -0.661 0.000 1.360 126 G CA 0.180 44.830 45.100 -0.750 0.000 0.783 126 G HN 1.700 nan 8.290 nan 0.000 0.484 127 V N -2.422 117.352 119.914 -0.233 0.000 2.735 127 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 127 V C -0.762 175.360 176.094 0.048 0.000 1.061 127 V CA -0.974 61.235 62.300 -0.152 0.000 0.913 127 V CB 1.742 33.405 31.823 -0.265 0.000 1.005 127 V HN 0.975 nan 8.190 nan 0.000 0.428 128 E N 2.244 122.433 120.200 -0.018 0.000 2.234 128 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 128 E C -2.082 174.459 176.600 -0.098 0.000 0.877 128 E CA -0.718 55.709 56.400 0.045 0.000 0.758 128 E CB 1.957 31.674 29.700 0.028 0.000 1.170 128 E HN 0.769 nan 8.360 nan 0.000 0.415 129 Y N 1.657 121.963 120.300 0.011 0.000 2.334 129 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 129 Y C 0.217 176.104 175.900 -0.021 0.000 0.960 129 Y CA -1.077 57.019 58.100 -0.006 0.000 1.164 129 Y CB 1.840 40.302 38.460 0.004 0.000 1.155 129 Y HN 0.534 nan 8.280 nan 0.000 0.478 130 A N 4.697 127.571 122.820 0.090 0.000 2.343 130 A HA 0.357 4.677 4.320 -0.000 0.000 0.305 130 A C 0.848 178.459 177.584 0.044 0.000 1.308 130 A CA -0.354 51.700 52.037 0.029 0.000 0.949 130 A CB -0.316 18.670 19.000 -0.024 0.000 1.148 130 A HN 0.774 nan 8.150 nan 0.000 0.545 131 I N 1.826 122.421 120.570 0.041 0.000 2.233 131 I HA -0.036 4.134 4.170 -0.000 0.000 0.243 131 I C 1.637 177.761 176.117 0.011 0.000 1.093 131 I CA 2.059 63.376 61.300 0.028 0.000 1.380 131 I CB -1.662 36.349 38.000 0.018 0.000 1.067 131 I HN 0.699 nan 8.210 nan 0.000 0.413 132 T N -2.779 111.774 114.554 -0.001 0.000 2.804 132 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 132 T C -2.339 172.340 174.700 -0.036 0.000 1.099 132 T CA -1.438 60.655 62.100 -0.012 0.000 1.011 132 T CB 1.929 70.794 68.868 -0.005 0.000 1.291 132 T HN -0.260 nan 8.240 nan 0.000 0.523 133 P HA 0.092 nan 4.420 nan 0.000 0.222 133 P C 0.810 178.037 177.300 -0.122 0.000 1.147 133 P CA 0.924 63.982 63.100 -0.070 0.000 0.790 133 P CB 0.123 31.790 31.700 -0.055 0.000 0.780 134 E N -1.687 118.434 120.200 -0.132 0.000 2.364 134 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 134 E C 0.334 176.807 176.600 -0.212 0.000 0.990 134 E CA 0.354 56.593 56.400 -0.268 0.000 0.886 134 E CB 0.331 29.922 29.700 -0.181 0.000 0.866 134 E HN 0.113 nan 8.360 nan 0.000 0.493 135 I N 0.810 121.335 120.570 -0.075 0.000 2.466 135 I HA 0.579 4.749 4.170 -0.000 0.000 0.289 135 I C -0.660 175.455 176.117 -0.004 0.000 1.026 135 I CA -0.843 60.451 61.300 -0.010 0.000 1.078 135 I CB 1.364 39.385 38.000 0.035 0.000 1.249 135 I HN -0.154 nan 8.210 nan 0.000 0.429 136 A N 4.443 127.272 122.820 0.014 0.000 2.435 136 A HA 0.883 5.203 4.320 -0.000 0.000 0.304 136 A C -0.188 177.455 177.584 0.098 0.000 1.064 136 A CA -0.488 51.574 52.037 0.042 0.000 0.727 136 A CB 1.736 20.729 19.000 -0.012 0.000 1.284 136 A HN 0.723 nan 8.150 nan 0.000 0.415 137 T N -0.621 114.016 114.554 0.139 0.000 2.940 137 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 137 T C -0.247 174.608 174.700 0.258 0.000 1.033 137 T CA -0.845 61.353 62.100 0.163 0.000 1.033 137 T CB 1.390 70.305 68.868 0.078 0.000 1.079 137 T HN 1.072 nan 8.240 nan 0.000 0.496 138 R N 0.895 121.541 120.500 0.244 0.000 2.740 138 R HA 0.774 5.114 4.340 -0.000 0.000 0.273 138 R C -1.758 174.687 176.300 0.242 0.000 0.998 138 R CA -1.246 55.018 56.100 0.273 0.000 0.900 138 R CB 1.647 32.082 30.300 0.224 0.000 1.223 138 R HN 0.653 nan 8.270 nan 0.000 0.466 139 L N 1.616 122.987 121.223 0.247 0.000 2.376 139 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 139 L C -1.282 175.669 176.870 0.134 0.000 0.987 139 L CA -0.415 54.537 54.840 0.186 0.000 0.828 139 L CB 1.927 44.105 42.059 0.198 0.000 1.249 139 L HN 0.984 nan 8.230 nan 0.000 0.409 140 E N 3.495 123.777 120.200 0.136 0.000 2.356 140 E HA 0.298 4.648 4.350 -0.000 0.000 0.275 140 E C -2.256 174.452 176.600 0.180 0.000 0.904 140 E CA -0.643 55.823 56.400 0.110 0.000 0.757 140 E CB 2.800 32.578 29.700 0.130 0.000 1.232 140 E HN 0.508 nan 8.360 nan 0.000 0.442 141 Y N 2.680 123.022 120.300 0.069 0.000 2.341 141 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 141 Y C -1.150 174.900 175.900 0.250 0.000 0.965 141 Y CA -0.500 57.676 58.100 0.126 0.000 1.108 141 Y CB 1.544 40.066 38.460 0.102 0.000 1.180 141 Y HN 0.522 nan 8.280 nan 0.000 0.458 142 Q N 6.792 126.347 119.800 -0.408 0.000 2.337 142 Q HA 0.571 4.911 4.340 -0.000 0.000 0.266 142 Q C -1.792 173.994 176.000 -0.357 0.000 1.023 142 Q CA -0.731 54.896 55.803 -0.293 0.000 0.829 142 Q CB 1.864 30.482 28.738 -0.200 0.000 1.306 142 Q HN 0.800 nan 8.270 nan 0.000 0.449 143 W N 1.367 122.458 121.300 -0.348 0.000 3.047 143 W HA 0.769 5.429 4.660 -0.000 0.000 0.341 143 W C -1.334 175.202 176.519 0.028 0.000 1.225 143 W CA -0.648 56.576 57.345 -0.201 0.000 1.150 143 W CB 0.642 30.026 29.460 -0.126 0.000 1.470 143 W HN 0.694 nan 8.180 nan 0.000 0.578 144 T N -1.373 113.306 114.554 0.209 0.000 2.693 144 T HA 0.719 5.069 4.350 -0.000 0.000 0.278 144 T C -0.742 174.134 174.700 0.294 0.000 0.994 144 T CA -0.776 61.414 62.100 0.151 0.000 1.033 144 T CB 1.764 70.645 68.868 0.021 0.000 1.342 144 T HN 1.007 nan 8.240 nan 0.000 0.538 161 M N 0.943 120.421 119.600 -0.203 0.000 2.263 161 M HA 0.667 5.147 4.480 -0.000 0.000 0.295 161 M C -1.467 174.823 176.300 -0.018 0.000 1.028 161 M CA -0.774 54.455 55.300 -0.119 0.000 0.921 161 M CB 1.645 34.178 32.600 -0.111 0.000 1.601 161 M HN 0.432 nan 8.290 nan 0.000 0.440 162 L N 3.648 124.919 121.223 0.081 0.000 2.357 162 L HA 0.712 5.052 4.340 -0.000 0.000 0.273 162 L C -0.224 176.751 176.870 0.176 0.000 1.080 162 L CA -0.301 54.663 54.840 0.206 0.000 0.803 162 L CB 1.918 44.152 42.059 0.291 0.000 1.174 162 L HN 0.890 nan 8.230 nan 0.000 0.443 163 S N 2.604 118.400 115.700 0.160 0.000 2.570 163 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 163 S C -1.149 173.533 174.600 0.136 0.000 1.149 163 S CA -0.957 57.321 58.200 0.130 0.000 0.837 163 S CB 1.680 64.932 63.200 0.087 0.000 1.124 163 S HN 0.426 nan 8.310 nan 0.000 0.465 164 L N 0.966 122.263 121.223 0.124 0.000 2.381 164 L HA 0.894 5.234 4.340 -0.000 0.000 0.268 164 L C 0.361 177.317 176.870 0.143 0.000 0.997 164 L CA -0.444 54.471 54.840 0.124 0.000 0.818 164 L CB 2.273 44.386 42.059 0.090 0.000 1.310 164 L HN 1.101 nan 8.230 nan 0.000 0.416 165 G N 1.095 110.001 108.800 0.176 0.000 2.682 165 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 165 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 165 G C -2.222 172.809 174.900 0.217 0.000 1.425 165 G CA -0.490 44.753 45.100 0.238 0.000 0.807 165 G HN 0.378 nan 8.290 nan 0.000 0.482 166 V N -0.039 120.008 119.914 0.222 0.000 2.888 166 V HA 0.855 4.975 4.120 -0.000 0.000 0.309 166 V C -0.546 175.635 176.094 0.145 0.000 1.114 166 V CA -0.002 62.395 62.300 0.161 0.000 0.940 166 V CB 2.157 34.036 31.823 0.093 0.000 1.021 166 V HN 1.611 nan 8.190 nan 0.000 0.426 167 S N 5.094 120.877 115.700 0.139 0.000 2.599 167 S HA 0.717 5.186 4.470 -0.000 0.000 0.287 167 S C -1.405 173.244 174.600 0.082 0.000 1.105 167 S CA -0.640 57.613 58.200 0.088 0.000 0.899 167 S CB 1.850 65.166 63.200 0.195 0.000 1.100 167 S HN 1.029 nan 8.310 nan 0.000 0.482 168 Y N 1.231 121.478 120.300 -0.090 0.000 2.335 168 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 168 Y C -0.249 175.512 175.900 -0.232 0.000 0.977 168 Y CA -0.832 57.150 58.100 -0.198 0.000 1.114 168 Y CB 1.274 39.540 38.460 -0.323 0.000 1.182 168 Y HN 0.749 nan 8.280 nan 0.000 0.463 169 R N 6.104 126.136 120.500 -0.780 0.000 2.229 169 R HA 0.233 4.573 4.340 -0.000 0.000 0.332 169 R C -0.003 175.853 176.300 -0.739 0.000 0.989 169 R CA -0.346 55.460 56.100 -0.490 0.000 0.842 169 R CB 0.550 30.679 30.300 -0.285 0.000 1.119 169 R HN 0.763 nan 8.270 nan 0.000 0.456 170 F N 1.546 121.417 119.950 -0.132 0.000 2.325 170 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 170 F C 1.821 177.622 175.800 0.002 0.000 1.090 170 F CA 1.255 59.253 58.000 -0.003 0.000 1.392 170 F CB -0.195 38.918 39.000 0.188 0.000 1.053 170 F HN 0.843 nan 8.300 nan 0.000 0.521 171 G N 0.000 108.890 108.800 0.150 0.000 5.446 171 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G CA 0.000 45.153 45.100 0.088 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925