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 2tun_1_B DATA FIRST_RESID 7 DATA SEQUENCE TPSDKPVAHV VANPQAEGQL QWLNRRANAL LANGVELRDN QLVVPSEGLY DATA SEQUENCE LIYSQVLFKG QGcPSTHVLL THTISRIVVS YQTKVNLLSA IKSPcQRETP DATA SEQUENCE EGAEAKPWYE PIYLGGVFQL EKGDRLSAEI NRPDYLLFAE SGQVYFGIIA DATA SEQUENCE L 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.697 174.700 -0.004 0.000 1.109 7 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 7 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 8 P HA 0.232 nan 4.420 nan 0.000 0.261 8 P C 0.196 177.494 177.300 -0.005 0.000 1.158 8 P CA 0.206 63.305 63.100 -0.003 0.000 0.758 8 P CB 0.694 32.395 31.700 0.000 0.000 0.763 9 S N 0.725 116.421 115.700 -0.007 0.000 2.652 9 S HA 0.037 4.507 4.470 -0.000 0.000 0.270 9 S C 0.467 175.062 174.600 -0.009 0.000 1.243 9 S CA -0.699 57.495 58.200 -0.010 0.000 0.999 9 S CB 0.687 63.879 63.200 -0.014 0.000 0.973 9 S HN 0.520 nan 8.310 nan 0.000 0.544 10 D N 1.817 122.210 120.400 -0.012 0.000 3.032 10 D HA 0.175 4.815 4.640 -0.000 0.000 0.241 10 D C -0.318 175.972 176.300 -0.017 0.000 1.196 10 D CA 0.191 54.185 54.000 -0.010 0.000 0.927 10 D CB -0.417 40.377 40.800 -0.010 0.000 1.129 10 D HN 0.346 nan 8.370 nan 0.000 0.458 11 K N 1.168 121.559 120.400 -0.016 0.000 2.468 11 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 11 K C -2.843 173.754 176.600 -0.005 0.000 0.932 11 K CA -1.851 54.420 56.287 -0.026 0.000 0.794 11 K CB 2.516 34.991 32.500 -0.041 0.000 1.241 11 K HN -0.122 nan 8.250 nan 0.000 0.428 12 P HA 0.061 nan 4.420 nan 0.000 0.276 12 P C -1.198 176.152 177.300 0.084 0.000 1.253 12 P CA -0.316 62.824 63.100 0.066 0.000 0.766 12 P CB 1.145 32.932 31.700 0.145 0.000 0.845 13 V N 3.025 122.980 119.914 0.069 0.000 2.752 13 V HA 0.699 4.819 4.120 -0.000 0.000 0.302 13 V C -1.327 174.787 176.094 0.033 0.000 1.133 13 V CA -0.622 61.718 62.300 0.067 0.000 0.919 13 V CB 1.923 33.780 31.823 0.057 0.000 1.026 13 V HN 0.749 nan 8.190 nan 0.000 0.429 14 A N 4.478 127.293 122.820 -0.007 0.000 2.374 14 A HA 0.925 5.245 4.320 -0.000 0.000 0.317 14 A C -1.178 176.371 177.584 -0.058 0.000 1.094 14 A CA -0.486 51.505 52.037 -0.078 0.000 0.765 14 A CB 1.504 20.383 19.000 -0.203 0.000 1.268 14 A HN 1.517 nan 8.150 nan 0.000 0.438 15 H N 0.469 119.446 119.070 -0.155 0.000 3.093 15 H HA 0.449 5.005 4.556 -0.000 0.000 0.311 15 H C -1.248 174.054 175.328 -0.043 0.000 1.294 15 H CA -0.241 55.742 56.048 -0.108 0.000 1.628 15 H CB 0.856 30.641 29.762 0.039 0.000 1.874 15 H HN 0.813 nan 8.280 nan 0.000 0.574 16 V N 2.077 121.821 119.914 -0.284 0.000 2.630 16 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 16 V C -0.515 175.630 176.094 0.086 0.000 1.046 16 V CA -0.799 61.457 62.300 -0.074 0.000 0.934 16 V CB 1.772 33.590 31.823 -0.008 0.000 1.003 16 V HN 0.357 nan 8.190 nan 0.000 0.451 17 V N 3.496 123.558 119.914 0.247 0.000 2.435 17 V HA 0.742 4.862 4.120 -0.000 0.000 0.290 17 V C 0.866 177.203 176.094 0.405 0.000 1.030 17 V CA -0.113 62.391 62.300 0.339 0.000 0.881 17 V CB 1.508 33.430 31.823 0.165 0.000 0.983 17 V HN 1.370 nan 8.190 nan 0.000 0.445 18 A N 3.740 126.774 122.820 0.357 0.000 2.511 18 A HA 0.172 4.492 4.320 -0.000 0.000 0.242 18 A C 0.483 178.008 177.584 -0.098 0.000 1.069 18 A CA 0.037 52.073 52.037 -0.001 0.000 0.763 18 A CB -0.493 18.445 19.000 -0.102 0.000 1.001 18 A HN 0.965 nan 8.150 nan 0.000 0.498 19 N N 2.874 121.423 118.700 -0.251 0.000 2.386 19 N HA 0.084 4.824 4.740 -0.000 0.000 0.273 19 N C -1.716 173.199 175.510 -0.992 0.000 1.331 19 N CA -0.897 51.902 53.050 -0.418 0.000 0.891 19 N CB 0.626 38.941 38.487 -0.287 0.000 1.139 19 N HN 0.343 nan 8.380 nan 0.000 0.487 20 P HA -0.161 nan 4.420 nan 0.000 0.217 20 P C -0.838 176.101 177.300 -0.602 0.000 1.148 20 P CA 1.392 64.108 63.100 -0.641 0.000 0.828 20 P CB 0.268 31.826 31.700 -0.236 0.000 0.783 21 Q N -0.584 118.951 119.800 -0.441 0.000 2.523 21 Q HA 0.696 5.035 4.340 -0.000 0.000 0.251 21 Q C -0.911 174.962 176.000 -0.211 0.000 1.033 21 Q CA -0.308 55.352 55.803 -0.240 0.000 0.746 21 Q CB 1.441 30.104 28.738 -0.125 0.000 1.189 21 Q HN -0.043 nan 8.270 nan 0.000 0.508 22 A N 1.771 124.495 122.820 -0.160 0.000 2.294 22 A HA 0.432 4.752 4.320 -0.000 0.000 0.309 22 A C -1.361 176.297 177.584 0.124 0.000 1.002 22 A CA -1.119 50.890 52.037 -0.047 0.000 1.043 22 A CB 0.399 19.340 19.000 -0.099 0.000 1.358 22 A HN 0.517 nan 8.150 nan 0.000 0.361 23 E N 1.410 121.669 120.200 0.099 0.000 2.259 23 E HA 0.526 4.876 4.350 -0.000 0.000 0.281 23 E C 1.012 177.655 176.600 0.071 0.000 1.037 23 E CA 0.235 56.704 56.400 0.114 0.000 0.854 23 E CB 0.825 30.562 29.700 0.062 0.000 1.051 23 E HN 2.142 nan 8.360 nan 0.000 0.409 24 G N 2.626 111.462 108.800 0.061 0.000 2.203 24 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 24 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 24 G C -0.298 174.606 174.900 0.007 0.000 1.012 24 G CA 0.791 45.896 45.100 0.008 0.000 0.749 24 G HN 0.859 nan 8.290 nan 0.000 0.512 25 Q N -1.390 118.434 119.800 0.040 0.000 2.359 25 Q HA 0.667 5.007 4.340 -0.000 0.000 0.274 25 Q C -1.078 174.912 176.000 -0.017 0.000 1.074 25 Q CA -1.378 54.424 55.803 -0.001 0.000 0.810 25 Q CB 1.968 30.703 28.738 -0.005 0.000 1.342 25 Q HN 0.401 nan 8.270 nan 0.000 0.427 26 L N 2.580 123.721 121.223 -0.136 0.000 2.389 26 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 26 L C -0.422 176.172 176.870 -0.460 0.000 1.167 26 L CA 0.147 54.760 54.840 -0.380 0.000 1.045 26 L CB 0.434 42.204 42.059 -0.481 0.000 1.351 26 L HN 0.685 nan 8.230 nan 0.000 0.419 27 Q N 3.076 122.711 119.800 -0.276 0.000 2.681 27 Q HA 0.153 4.493 4.340 -0.000 0.000 0.222 27 Q C -1.214 174.719 176.000 -0.112 0.000 1.258 27 Q CA -0.066 55.649 55.803 -0.148 0.000 1.014 27 Q CB -0.092 28.597 28.738 -0.082 0.000 1.384 27 Q HN 0.468 nan 8.270 nan 0.000 0.570 28 W N 3.722 125.066 121.300 0.073 0.000 2.443 28 W HA 0.105 4.765 4.660 0.000 0.000 0.335 28 W C -0.153 176.389 176.519 0.037 0.000 1.382 28 W CA -0.459 56.935 57.345 0.082 0.000 1.305 28 W CB 0.192 29.740 29.460 0.147 0.000 1.283 28 W HN 0.388 nan 8.180 nan 0.000 0.567 29 L N 5.879 127.263 121.223 0.268 0.000 2.341 29 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 29 L C 0.101 177.043 176.870 0.120 0.000 1.005 29 L CA -0.626 54.295 54.840 0.134 0.000 0.818 29 L CB 0.791 42.876 42.059 0.043 0.000 1.259 29 L HN 0.619 nan 8.230 nan 0.000 0.418 30 N N 2.038 120.789 118.700 0.084 0.000 2.725 30 N HA 0.555 5.295 4.740 -0.000 0.000 0.312 30 N C -0.707 174.829 175.510 0.044 0.000 1.295 30 N CA -0.839 52.248 53.050 0.061 0.000 0.914 30 N CB 0.612 39.128 38.487 0.048 0.000 1.177 30 N HN 0.345 nan 8.380 nan 0.000 0.601 31 R N -0.615 119.907 120.500 0.037 0.000 3.332 31 R HA -0.124 4.216 4.340 -0.000 0.000 0.263 31 R C -1.035 175.281 176.300 0.027 0.000 1.053 31 R CA 0.525 56.642 56.100 0.027 0.000 0.705 31 R CB -2.198 28.114 30.300 0.021 0.000 1.166 31 R HN 0.738 nan 8.270 nan 0.000 0.427 32 R N -1.141 119.381 120.500 0.036 0.000 2.892 32 R HA 0.703 5.043 4.340 -0.000 0.000 0.265 32 R C 1.231 177.554 176.300 0.038 0.000 1.025 32 R CA -0.265 55.856 56.100 0.035 0.000 0.982 32 R CB 0.991 31.317 30.300 0.043 0.000 1.185 32 R HN 0.056 nan 8.270 nan 0.000 0.484 33 A N 1.445 124.285 122.820 0.033 0.000 1.844 33 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 33 A C 1.060 178.667 177.584 0.038 0.000 1.217 33 A CA 1.528 53.583 52.037 0.029 0.000 0.644 33 A CB -0.459 18.554 19.000 0.022 0.000 0.850 33 A HN 0.686 nan 8.150 nan 0.000 0.456 34 N N 0.350 119.078 118.700 0.047 0.000 2.295 34 N HA 0.368 5.108 4.740 -0.000 0.000 0.221 34 N C -0.369 175.209 175.510 0.114 0.000 1.129 34 N CA 0.696 53.780 53.050 0.056 0.000 0.836 34 N CB 0.212 38.721 38.487 0.037 0.000 1.040 34 N HN 0.503 nan 8.380 nan 0.000 0.494 35 A N 0.689 123.586 122.820 0.128 0.000 2.304 35 A HA 0.671 4.991 4.320 -0.000 0.000 0.323 35 A C -0.491 177.193 177.584 0.166 0.000 1.195 35 A CA -0.452 51.707 52.037 0.203 0.000 0.826 35 A CB 0.748 19.825 19.000 0.127 0.000 1.184 35 A HN 0.126 nan 8.150 nan 0.000 0.496 36 L N 1.824 123.180 121.223 0.223 0.000 2.334 36 L HA 0.736 5.076 4.340 -0.000 0.000 0.276 36 L C -0.569 176.352 176.870 0.087 0.000 1.014 36 L CA -0.423 54.493 54.840 0.126 0.000 0.815 36 L CB 1.654 43.776 42.059 0.105 0.000 1.268 36 L HN 0.584 nan 8.230 nan 0.000 0.428 37 L N 2.368 123.619 121.223 0.047 0.000 2.617 37 L HA 0.793 5.133 4.340 -0.000 0.000 0.259 37 L C -0.500 176.380 176.870 0.017 0.000 0.995 37 L CA 0.267 55.117 54.840 0.018 0.000 0.899 37 L CB 0.998 43.063 42.059 0.012 0.000 1.181 37 L HN 0.779 nan 8.230 nan 0.000 0.437 38 A N 2.662 125.492 122.820 0.016 0.000 3.708 38 A HA 0.517 4.837 4.320 -0.000 0.000 0.178 38 A C -0.054 177.540 177.584 0.015 0.000 1.050 38 A CA -0.484 51.562 52.037 0.016 0.000 1.245 38 A CB 0.126 19.137 19.000 0.019 0.000 1.600 38 A HN 0.541 nan 8.150 nan 0.000 0.697 39 N N 1.005 119.716 118.700 0.018 0.000 2.102 39 N HA 0.033 4.773 4.740 -0.000 0.000 0.279 39 N C 1.176 176.703 175.510 0.028 0.000 1.369 39 N CA 1.621 54.682 53.050 0.020 0.000 1.045 39 N CB -0.645 37.853 38.487 0.018 0.000 1.470 39 N HN 1.290 nan 8.380 nan 0.000 0.481 40 G N 0.316 109.129 108.800 0.021 0.000 2.855 40 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.231 40 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.231 40 G C 0.319 175.228 174.900 0.015 0.000 1.242 40 G CA 0.455 45.568 45.100 0.021 0.000 0.789 40 G HN 0.658 nan 8.290 nan 0.000 0.517 41 V N 2.967 122.892 119.914 0.018 0.000 2.485 41 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 41 V C 0.547 176.627 176.094 -0.023 0.000 1.022 41 V CA 0.947 63.241 62.300 -0.010 0.000 1.067 41 V CB 0.845 32.664 31.823 -0.007 0.000 0.967 41 V HN 0.813 nan 8.190 nan 0.000 0.479 42 E N 6.476 126.657 120.200 -0.032 0.000 2.493 42 E HA 0.650 5.000 4.350 -0.000 0.000 0.243 42 E C -1.169 175.408 176.600 -0.037 0.000 0.875 42 E CA -1.071 55.315 56.400 -0.025 0.000 0.872 42 E CB 0.892 30.587 29.700 -0.007 0.000 1.476 42 E HN 0.476 nan 8.360 nan 0.000 0.394 43 L N 0.851 122.069 121.223 -0.009 0.000 2.442 43 L HA 0.443 4.783 4.340 -0.000 0.000 0.261 43 L C 0.224 177.115 176.870 0.035 0.000 1.000 43 L CA -0.312 54.537 54.840 0.015 0.000 0.882 43 L CB 0.830 42.912 42.059 0.038 0.000 1.207 43 L HN 0.546 nan 8.230 nan 0.000 0.443 44 R N 1.735 122.253 120.500 0.031 0.000 1.895 44 R HA 0.057 4.397 4.340 -0.000 0.000 0.164 44 R C 0.061 176.391 176.300 0.049 0.000 1.151 44 R CA 1.069 57.189 56.100 0.033 0.000 1.395 44 R CB -0.161 30.152 30.300 0.021 0.000 0.735 44 R HN 0.739 nan 8.270 nan 0.000 0.568 45 D N 0.422 120.853 120.400 0.051 0.000 2.396 45 D HA -0.029 4.611 4.640 -0.000 0.000 0.255 45 D C -0.119 176.233 176.300 0.086 0.000 1.224 45 D CA 0.436 54.471 54.000 0.057 0.000 0.894 45 D CB -0.469 40.359 40.800 0.045 0.000 0.939 45 D HN 0.431 nan 8.370 nan 0.000 0.506 46 N N -0.005 118.764 118.700 0.115 0.000 2.967 46 N HA -0.212 4.528 4.740 -0.000 0.000 0.241 46 N C -1.192 174.478 175.510 0.266 0.000 0.983 46 N CA 0.729 53.889 53.050 0.183 0.000 0.918 46 N CB -0.988 37.582 38.487 0.138 0.000 1.109 46 N HN 0.340 nan 8.380 nan 0.000 0.567 47 Q N 0.535 120.445 119.800 0.182 0.000 2.333 47 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 47 Q C -0.587 175.463 176.000 0.083 0.000 1.012 47 Q CA -0.817 55.086 55.803 0.166 0.000 0.824 47 Q CB 2.132 30.933 28.738 0.104 0.000 1.290 47 Q HN 0.356 nan 8.270 nan 0.000 0.449 48 L N 3.962 125.212 121.223 0.046 0.000 2.433 48 L HA 0.225 4.565 4.340 -0.000 0.000 0.284 48 L C -1.043 175.749 176.870 -0.130 0.000 1.120 48 L CA -0.413 54.339 54.840 -0.147 0.000 0.879 48 L CB 0.278 42.044 42.059 -0.487 0.000 1.232 48 L HN 0.356 nan 8.230 nan 0.000 0.454 49 V N 5.835 125.691 119.914 -0.096 0.000 2.439 49 V HA 0.299 4.419 4.120 -0.000 0.000 0.282 49 V C 0.293 176.323 176.094 -0.106 0.000 1.039 49 V CA -0.606 61.642 62.300 -0.086 0.000 0.913 49 V CB 1.575 33.373 31.823 -0.041 0.000 0.983 49 V HN 0.435 nan 8.190 nan 0.000 0.460 50 V N 7.604 127.436 119.914 -0.137 0.000 2.539 50 V HA 0.341 4.461 4.120 -0.000 0.000 0.292 50 V C -1.098 174.969 176.094 -0.044 0.000 1.045 50 V CA -0.967 61.251 62.300 -0.138 0.000 0.945 50 V CB 2.132 33.738 31.823 -0.361 0.000 0.993 50 V HN 0.833 nan 8.190 nan 0.000 0.464 51 P HA 0.065 nan 4.420 nan 0.000 0.232 51 P C 0.467 177.811 177.300 0.075 0.000 1.170 51 P CA 0.464 63.590 63.100 0.044 0.000 0.824 51 P CB 0.687 32.416 31.700 0.047 0.000 0.896 52 S N -0.391 115.398 115.700 0.148 0.000 2.795 52 S HA 0.606 5.076 4.470 -0.000 0.000 0.308 52 S C -0.211 174.529 174.600 0.234 0.000 1.098 52 S CA -0.607 57.690 58.200 0.162 0.000 0.934 52 S CB 1.563 64.847 63.200 0.141 0.000 1.300 52 S HN 0.188 nan 8.310 nan 0.000 0.566 53 E N -1.601 118.723 120.200 0.205 0.000 2.445 53 E HA 0.734 5.084 4.350 -0.000 0.000 0.273 53 E C 0.287 176.973 176.600 0.144 0.000 0.961 53 E CA -0.914 55.608 56.400 0.204 0.000 0.807 53 E CB 1.000 30.766 29.700 0.109 0.000 1.362 53 E HN 1.320 nan 8.360 nan 0.000 0.453 54 G N 0.147 109.028 108.800 0.135 0.000 2.460 54 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 54 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 54 G C -1.192 173.770 174.900 0.102 0.000 1.185 54 G CA -0.324 44.818 45.100 0.070 0.000 1.262 54 G HN 0.485 nan 8.290 nan 0.000 0.522 55 L N 0.384 121.625 121.223 0.030 0.000 2.346 55 L HA 0.803 5.143 4.340 -0.000 0.000 0.276 55 L C -1.141 175.712 176.870 -0.029 0.000 1.006 55 L CA -0.888 53.982 54.840 0.050 0.000 0.817 55 L CB 2.036 44.095 42.059 -0.000 0.000 1.272 55 L HN 0.548 nan 8.230 nan 0.000 0.421 56 Y N 2.420 122.760 120.300 0.067 0.000 2.457 56 Y HA 0.415 4.965 4.550 0.000 0.000 0.343 56 Y C -0.625 175.335 175.900 0.100 0.000 0.994 56 Y CA -0.724 57.422 58.100 0.076 0.000 1.031 56 Y CB 2.341 40.850 38.460 0.080 0.000 1.246 56 Y HN 0.313 nan 8.280 nan 0.000 0.449 57 L N 5.461 126.841 121.223 0.261 0.000 2.261 57 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 57 L C -1.275 175.786 176.870 0.319 0.000 1.059 57 L CA -0.257 54.725 54.840 0.236 0.000 0.816 57 L CB -0.136 42.033 42.059 0.183 0.000 1.191 57 L HN 0.359 nan 8.230 nan 0.000 0.431 58 I N 7.277 128.040 120.570 0.321 0.000 2.336 58 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 58 I C -0.542 175.814 176.117 0.399 0.000 0.991 58 I CA -0.438 61.050 61.300 0.314 0.000 1.227 58 I CB 0.736 38.956 38.000 0.367 0.000 1.366 58 I HN 0.714 nan 8.210 nan 0.000 0.466 59 Y N 3.381 123.850 120.300 0.281 0.000 2.552 59 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 59 Y C -0.761 175.358 175.900 0.366 0.000 1.094 59 Y CA -1.158 57.154 58.100 0.353 0.000 1.028 59 Y CB 1.720 40.432 38.460 0.420 0.000 1.321 59 Y HN 0.518 nan 8.280 nan 0.000 0.456 60 S N 2.912 118.928 115.700 0.526 0.000 2.579 60 S HA 0.342 4.812 4.470 -0.000 0.000 0.290 60 S C -2.393 172.269 174.600 0.103 0.000 1.123 60 S CA -0.658 57.621 58.200 0.132 0.000 0.894 60 S CB 1.671 64.953 63.200 0.136 0.000 1.095 60 S HN 1.088 nan 8.310 nan 0.000 0.450 61 Q N 2.822 122.313 119.800 -0.516 0.000 2.375 61 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 61 Q C -1.402 174.364 176.000 -0.389 0.000 1.074 61 Q CA -0.834 54.728 55.803 -0.401 0.000 0.808 61 Q CB 2.026 30.570 28.738 -0.324 0.000 1.327 61 Q HN 1.043 nan 8.270 nan 0.000 0.441 62 V N 2.777 122.443 119.914 -0.413 0.000 2.380 62 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 62 V C -0.392 175.327 176.094 -0.624 0.000 1.008 62 V CA -1.017 60.994 62.300 -0.482 0.000 0.823 62 V CB 0.975 32.458 31.823 -0.567 0.000 1.053 62 V HN 0.688 nan 8.190 nan 0.000 0.446 63 L N 4.789 125.804 121.223 -0.346 0.000 2.410 63 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 63 L C -0.999 175.683 176.870 -0.313 0.000 1.144 63 L CA 0.804 55.519 54.840 -0.210 0.000 0.863 63 L CB 0.627 42.670 42.059 -0.027 0.000 1.140 63 L HN 0.580 nan 8.230 nan 0.000 0.463 64 F N 5.417 125.430 119.950 0.104 0.000 2.450 64 F HA 0.649 5.176 4.527 -0.000 0.000 0.328 64 F C 0.331 176.027 175.800 -0.173 0.000 1.068 64 F CA -0.601 57.433 58.000 0.057 0.000 1.007 64 F CB 1.233 40.384 39.000 0.252 0.000 1.251 64 F HN 0.423 nan 8.300 nan 0.000 0.492 65 K N 0.391 120.582 120.400 -0.348 0.000 2.583 65 K HA 0.617 4.937 4.320 -0.000 0.000 0.260 65 K C -1.725 174.110 176.600 -1.275 0.000 0.931 65 K CA -0.675 54.940 56.287 -1.121 0.000 0.849 65 K CB 1.981 34.141 32.500 -0.568 0.000 1.347 65 K HN 0.863 nan 8.250 nan 0.000 0.425 66 G N 3.044 110.648 108.800 -1.993 0.000 2.704 66 G HA2 0.152 4.112 3.960 -0.000 0.000 0.279 66 G HA3 0.152 4.112 3.960 -0.000 0.000 0.279 66 G C -1.268 173.122 174.900 -0.851 0.000 1.510 66 G CA -0.477 43.949 45.100 -1.123 0.000 1.144 66 G HN 0.560 nan 8.290 nan 0.000 0.564 67 Q N 1.912 121.463 119.800 -0.414 0.000 2.371 67 Q HA 0.455 4.795 4.340 -0.000 0.000 0.254 67 Q C 0.677 176.612 176.000 -0.108 0.000 1.264 67 Q CA 1.061 56.711 55.803 -0.256 0.000 0.904 67 Q CB -0.211 28.440 28.738 -0.145 0.000 1.507 67 Q HN 1.529 nan 8.270 nan 0.000 0.495 68 G N 1.837 110.602 108.800 -0.058 0.000 2.674 68 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 68 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 68 G C -0.800 174.250 174.900 0.251 0.000 1.195 68 G CA -0.738 44.415 45.100 0.087 0.000 0.776 68 G HN 0.586 nan 8.290 nan 0.000 0.654 69 c N 4.618 123.331 118.600 0.188 0.000 2.135 69 c HA 0.547 5.117 4.570 -0.000 0.000 0.345 69 c C -0.652 173.464 174.090 0.044 0.000 1.067 69 c CA -0.777 55.597 56.329 0.075 0.000 1.517 69 c CB -0.442 42.067 42.510 -0.003 0.000 1.923 69 c HN 0.716 nan 8.230 nan 0.000 0.466 70 P HA 0.114 nan 4.420 nan 0.000 0.307 70 P C -0.041 177.272 177.300 0.022 0.000 1.306 70 P CA -0.129 63.003 63.100 0.053 0.000 0.742 70 P CB 0.404 32.158 31.700 0.090 0.000 1.349 71 S N -0.394 115.323 115.700 0.028 0.000 2.481 71 S HA 0.248 4.718 4.470 -0.000 0.000 0.282 71 S C -0.383 174.231 174.600 0.023 0.000 1.243 71 S CA 0.509 58.722 58.200 0.021 0.000 1.078 71 S CB -1.757 61.455 63.200 0.020 0.000 0.916 71 S HN 0.591 nan 8.310 nan 0.000 0.495 72 T N 3.278 117.849 114.554 0.028 0.000 0.541 72 T HA -0.262 4.088 4.350 -0.000 0.000 0.774 72 T C -0.449 174.293 174.700 0.070 0.000 0.992 72 T CA 0.178 62.310 62.100 0.053 0.000 4.077 72 T CB -0.890 68.002 68.868 0.039 0.000 2.303 72 T HN 0.852 nan 8.240 nan 0.000 0.398 73 H N 1.608 120.647 119.070 -0.052 0.000 3.325 73 H HA 0.279 4.835 4.556 -0.000 0.000 0.242 73 H C 1.699 176.992 175.328 -0.058 0.000 1.117 73 H CA 0.476 56.482 56.048 -0.070 0.000 1.470 73 H CB -0.082 29.642 29.762 -0.063 0.000 1.573 73 H HN 0.613 nan 8.280 nan 0.000 0.501 74 V N 2.475 122.311 119.914 -0.130 0.000 2.295 74 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 74 V C 0.969 177.013 176.094 -0.085 0.000 1.049 74 V CA 0.711 62.972 62.300 -0.065 0.000 1.024 74 V CB -0.780 31.040 31.823 -0.006 0.000 0.648 74 V HN 0.772 nan 8.190 nan 0.000 0.447 75 L N -1.064 120.044 121.223 -0.191 0.000 0.588 75 L HA -0.123 4.217 4.340 -0.000 0.000 0.356 75 L C -0.773 176.015 176.870 -0.136 0.000 1.005 75 L CA 0.235 54.988 54.840 -0.145 0.000 1.223 75 L CB -0.679 41.358 42.059 -0.037 0.000 0.021 75 L HN 0.404 nan 8.230 nan 0.000 0.093 76 L N 1.652 122.796 121.223 -0.131 0.000 2.445 76 L HA 0.845 5.185 4.340 -0.000 0.000 0.262 76 L C -0.342 176.526 176.870 -0.004 0.000 0.974 76 L CA -0.442 54.313 54.840 -0.141 0.000 0.822 76 L CB 2.246 44.147 42.059 -0.263 0.000 1.339 76 L HN 0.647 nan 8.230 nan 0.000 0.409 77 T N -0.075 114.515 114.554 0.060 0.000 2.956 77 T HA 0.331 4.681 4.350 -0.000 0.000 0.312 77 T C -1.733 173.114 174.700 0.244 0.000 1.151 77 T CA -0.431 61.749 62.100 0.133 0.000 1.024 77 T CB 1.362 70.272 68.868 0.071 0.000 1.140 77 T HN 0.700 nan 8.240 nan 0.000 0.473 78 H N 3.567 122.713 119.070 0.127 0.000 2.792 78 H HA 0.457 5.013 4.556 -0.000 0.000 0.298 78 H C -0.821 174.546 175.328 0.064 0.000 1.042 78 H CA -0.515 55.602 56.048 0.116 0.000 1.300 78 H CB 0.611 30.455 29.762 0.136 0.000 1.431 78 H HN 0.734 nan 8.280 nan 0.000 0.496 79 T N 4.256 118.734 114.554 -0.127 0.000 2.912 79 T HA 0.359 4.709 4.350 -0.000 0.000 0.326 79 T C 0.288 174.852 174.700 -0.226 0.000 1.080 79 T CA -0.762 61.237 62.100 -0.168 0.000 1.000 79 T CB 0.354 69.188 68.868 -0.057 0.000 1.008 79 T HN 0.417 nan 8.240 nan 0.000 0.473 80 I N 3.506 123.895 120.570 -0.301 0.000 2.363 80 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 80 I C 0.338 176.361 176.117 -0.157 0.000 1.075 80 I CA -0.070 61.090 61.300 -0.233 0.000 1.333 80 I CB 0.735 38.617 38.000 -0.197 0.000 1.415 80 I HN 0.664 nan 8.210 nan 0.000 0.502 81 S N 6.706 122.336 115.700 -0.117 0.000 2.607 81 S HA 0.557 5.027 4.470 -0.000 0.000 0.303 81 S C -0.350 174.193 174.600 -0.095 0.000 1.086 81 S CA -0.798 57.334 58.200 -0.113 0.000 0.995 81 S CB 2.235 65.391 63.200 -0.074 0.000 1.084 81 S HN 0.590 nan 8.310 nan 0.000 0.507 82 R N 2.183 122.608 120.500 -0.125 0.000 2.393 82 R HA 0.554 4.894 4.340 -0.000 0.000 0.315 82 R C -1.121 175.137 176.300 -0.070 0.000 0.952 82 R CA -0.566 55.465 56.100 -0.115 0.000 0.842 82 R CB 0.256 30.445 30.300 -0.184 0.000 1.163 82 R HN 0.789 nan 8.270 nan 0.000 0.450 83 I N 3.052 123.597 120.570 -0.041 0.000 2.355 83 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 83 I C -0.206 175.906 176.117 -0.008 0.000 0.999 83 I CA -1.151 60.142 61.300 -0.011 0.000 1.163 83 I CB 1.755 39.757 38.000 0.002 0.000 1.316 83 I HN 0.332 nan 8.210 nan 0.000 0.454 84 V N 4.112 124.036 119.914 0.016 0.000 2.617 84 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 84 V C 1.372 177.489 176.094 0.037 0.000 1.048 84 V CA -0.241 62.074 62.300 0.024 0.000 0.964 84 V CB 1.438 33.286 31.823 0.042 0.000 1.004 84 V HN 0.766 nan 8.190 nan 0.000 0.466 85 V N 0.799 120.728 119.914 0.025 0.000 3.186 85 V HA -0.073 4.047 4.120 -0.000 0.000 0.270 85 V C 1.773 177.885 176.094 0.029 0.000 1.149 85 V CA 1.898 64.211 62.300 0.021 0.000 1.160 85 V CB -1.373 30.458 31.823 0.014 0.000 0.758 85 V HN 1.136 nan 8.190 nan 0.000 0.516 86 S N -1.400 114.331 115.700 0.052 0.000 2.877 86 S HA 0.108 4.578 4.470 -0.000 0.000 0.230 86 S C 1.866 176.511 174.600 0.076 0.000 0.999 86 S CA 0.614 58.850 58.200 0.060 0.000 0.866 86 S CB -0.773 62.474 63.200 0.077 0.000 0.819 86 S HN 0.414 nan 8.310 nan 0.000 0.607 87 Y N 2.211 122.506 120.300 -0.009 0.000 2.457 87 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 87 Y C 1.145 177.038 175.900 -0.012 0.000 1.125 87 Y CA 1.380 59.474 58.100 -0.010 0.000 1.254 87 Y CB -0.091 38.362 38.460 -0.012 0.000 1.012 87 Y HN 0.223 nan 8.280 nan 0.000 0.555 88 Q N 0.366 120.231 119.800 0.109 0.000 2.357 88 Q HA -0.255 4.085 4.340 -0.000 0.000 0.233 88 Q C 0.317 176.354 176.000 0.062 0.000 0.868 88 Q CA 1.456 57.290 55.803 0.052 0.000 1.272 88 Q CB -2.481 26.257 28.738 -0.001 0.000 1.757 88 Q HN 0.580 nan 8.270 nan 0.000 0.567 89 T N -2.559 112.080 114.554 0.141 0.000 2.952 89 T HA 0.606 4.956 4.350 -0.000 0.000 0.286 89 T C 0.101 174.855 174.700 0.090 0.000 1.024 89 T CA -1.025 61.153 62.100 0.129 0.000 1.029 89 T CB 2.043 71.036 68.868 0.209 0.000 1.094 89 T HN 0.038 nan 8.240 nan 0.000 0.515 90 K N 1.266 121.695 120.400 0.050 0.000 2.297 90 K HA 0.515 4.835 4.320 -0.000 0.000 0.286 90 K C -0.398 176.195 176.600 -0.011 0.000 1.053 90 K CA -0.844 55.447 56.287 0.008 0.000 0.940 90 K CB 1.151 33.649 32.500 -0.002 0.000 1.019 90 K HN 0.592 nan 8.250 nan 0.000 0.475 91 V N 0.361 120.242 119.914 -0.055 0.000 2.378 91 V HA 0.316 4.436 4.120 -0.000 0.000 0.288 91 V C -0.383 175.635 176.094 -0.127 0.000 1.016 91 V CA -1.086 61.156 62.300 -0.097 0.000 0.840 91 V CB 1.330 33.071 31.823 -0.138 0.000 0.994 91 V HN 0.648 nan 8.190 nan 0.000 0.431 92 N N 3.938 122.575 118.700 -0.105 0.000 2.430 92 N HA 0.416 5.156 4.740 -0.000 0.000 0.265 92 N C 0.479 175.892 175.510 -0.162 0.000 1.100 92 N CA -0.166 52.814 53.050 -0.116 0.000 0.961 92 N CB 1.542 39.988 38.487 -0.068 0.000 1.075 92 N HN 0.846 nan 8.380 nan 0.000 0.478 93 L N 2.747 123.816 121.223 -0.256 0.000 2.265 93 L HA 0.247 4.587 4.340 -0.000 0.000 0.195 93 L C 0.451 177.305 176.870 -0.027 0.000 1.083 93 L CA 0.535 55.123 54.840 -0.421 0.000 0.798 93 L CB -0.029 41.394 42.059 -1.060 0.000 0.989 93 L HN 0.354 nan 8.230 nan 0.000 0.472 94 L N 0.589 121.797 121.223 -0.027 0.000 2.301 94 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 94 L C -0.352 176.492 176.870 -0.043 0.000 1.022 94 L CA -0.012 54.856 54.840 0.046 0.000 0.854 94 L CB 1.545 43.645 42.059 0.070 0.000 1.226 94 L HN 0.004 nan 8.230 nan 0.000 0.429 95 S N 2.476 118.179 115.700 0.005 0.000 2.482 95 S HA 0.922 5.392 4.470 -0.000 0.000 0.303 95 S C -0.618 174.010 174.600 0.047 0.000 1.091 95 S CA -0.279 57.923 58.200 0.004 0.000 1.057 95 S CB 1.582 64.785 63.200 0.005 0.000 1.031 95 S HN 0.678 nan 8.310 nan 0.000 0.485 96 A N 4.154 127.019 122.820 0.075 0.000 2.605 96 A HA 0.730 5.050 4.320 -0.000 0.000 0.294 96 A C -1.619 176.035 177.584 0.116 0.000 1.062 96 A CA -0.691 51.408 52.037 0.104 0.000 0.682 96 A CB 0.938 20.024 19.000 0.144 0.000 1.278 96 A HN 0.761 nan 8.150 nan 0.000 0.410 97 I N 1.076 121.701 120.570 0.091 0.000 2.509 97 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 97 I C -0.539 175.617 176.117 0.065 0.000 1.020 97 I CA -0.897 60.448 61.300 0.075 0.000 1.088 97 I CB 2.172 40.202 38.000 0.049 0.000 1.267 97 I HN 0.365 nan 8.210 nan 0.000 0.430 98 K N 3.750 124.177 120.400 0.046 0.000 2.397 98 K HA 0.544 4.864 4.320 -0.000 0.000 0.253 98 K C -1.024 175.516 176.600 -0.101 0.000 0.932 98 K CA -0.526 55.768 56.287 0.011 0.000 0.795 98 K CB 2.403 34.951 32.500 0.080 0.000 1.159 98 K HN 0.770 nan 8.250 nan 0.000 0.424 99 S N 1.666 117.274 115.700 -0.153 0.000 2.745 99 S HA 0.401 4.871 4.470 -0.000 0.000 0.283 99 S C -2.031 172.338 174.600 -0.386 0.000 1.170 99 S CA -1.036 56.965 58.200 -0.331 0.000 1.119 99 S CB 1.500 64.555 63.200 -0.243 0.000 1.035 99 S HN 0.324 nan 8.310 nan 0.000 0.483 100 P HA 0.329 nan 4.420 nan 0.000 0.245 100 P C -0.522 176.391 177.300 -0.645 0.000 1.206 100 P CA 0.021 62.699 63.100 -0.703 0.000 0.781 100 P CB -0.032 30.782 31.700 -1.477 0.000 0.994 101 c N 0.007 118.257 118.600 -0.582 0.000 2.516 101 c HA 0.372 4.942 4.570 -0.000 0.000 0.338 101 c C -0.155 173.817 174.090 -0.196 0.000 1.132 101 c CA -0.588 55.524 56.329 -0.361 0.000 1.310 101 c CB 1.944 44.218 42.510 -0.394 0.000 1.898 101 c HN 0.096 nan 8.230 nan 0.000 0.452 102 Q N 2.635 122.401 119.800 -0.058 0.000 2.773 102 Q HA 0.389 4.729 4.340 -0.000 0.000 0.373 102 Q C -0.462 175.541 176.000 0.006 0.000 0.940 102 Q CA 0.003 55.836 55.803 0.051 0.000 1.015 102 Q CB 0.502 29.271 28.738 0.052 0.000 1.349 102 Q HN 0.875 nan 8.270 nan 0.000 0.413 103 R N -0.223 120.276 120.500 -0.002 0.000 1.821 103 R HA -0.131 4.209 4.340 -0.000 0.000 0.423 103 R C 0.038 176.326 176.300 -0.019 0.000 1.315 103 R CA 0.159 56.255 56.100 -0.007 0.000 1.044 103 R CB -0.266 30.033 30.300 -0.002 0.000 3.027 103 R HN 0.483 nan 8.270 nan 0.000 0.557 104 E N -0.408 119.786 120.200 -0.009 0.000 2.115 104 E HA -0.065 4.285 4.350 -0.000 0.000 0.278 104 E C -1.092 175.513 176.600 0.008 0.000 1.063 104 E CA 0.965 57.364 56.400 -0.002 0.000 2.054 104 E CB -0.209 29.486 29.700 -0.007 0.000 2.945 104 E HN 0.689 nan 8.360 nan 0.000 1.097 105 T N 4.319 118.880 114.554 0.011 0.000 2.773 105 T HA -0.113 4.237 4.350 -0.000 0.000 0.474 105 T C -2.461 172.249 174.700 0.017 0.000 0.782 105 T CA 0.856 62.966 62.100 0.016 0.000 2.454 105 T CB -0.764 68.111 68.868 0.012 0.000 1.629 105 T HN 0.118 nan 8.240 nan 0.000 0.500 106 P HA 0.168 nan 4.420 nan 0.000 0.225 106 P C 1.310 178.620 177.300 0.017 0.000 1.768 106 P CA -0.275 62.837 63.100 0.020 0.000 0.943 106 P CB 0.411 32.126 31.700 0.025 0.000 1.936 107 E N 1.685 121.893 120.200 0.014 0.000 2.110 107 E HA -0.198 4.152 4.350 -0.000 0.000 0.225 107 E C 1.498 178.104 176.600 0.011 0.000 1.063 107 E CA 2.015 58.422 56.400 0.012 0.000 0.906 107 E CB -1.031 28.674 29.700 0.010 0.000 0.795 107 E HN 0.439 nan 8.360 nan 0.000 0.479 108 G N -0.830 107.977 108.800 0.010 0.000 3.943 108 G HA2 0.408 4.368 3.960 -0.000 0.000 0.275 108 G HA3 0.408 4.368 3.960 -0.000 0.000 0.275 108 G C 0.233 175.140 174.900 0.011 0.000 1.234 108 G CA 0.404 45.510 45.100 0.010 0.000 1.522 108 G HN 0.308 nan 8.290 nan 0.000 0.636 109 A N 0.028 122.855 122.820 0.012 0.000 2.441 109 A HA 0.480 4.800 4.320 -0.000 0.000 0.209 109 A C 0.873 178.464 177.584 0.012 0.000 1.645 109 A CA 0.916 52.961 52.037 0.013 0.000 1.362 109 A CB -0.398 18.611 19.000 0.015 0.000 1.035 109 A HN 0.349 nan 8.150 nan 0.000 0.487 110 E N -0.499 119.708 120.200 0.011 0.000 3.989 110 E HA -0.315 4.035 4.350 -0.000 0.000 0.213 110 E C 0.342 176.949 176.600 0.012 0.000 1.243 110 E CA 2.418 58.824 56.400 0.010 0.000 2.156 110 E CB -1.563 28.141 29.700 0.007 0.000 1.852 110 E HN 2.112 nan 8.360 nan 0.000 0.298 111 A N 1.009 123.834 122.820 0.009 0.000 2.508 111 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 111 A C -1.159 176.424 177.584 -0.002 0.000 1.036 111 A CA 0.128 52.170 52.037 0.009 0.000 0.957 111 A CB 1.132 20.134 19.000 0.002 0.000 1.428 111 A HN 0.097 nan 8.150 nan 0.000 0.393 112 K N 3.167 123.577 120.400 0.016 0.000 2.316 112 K HA 0.522 4.842 4.320 -0.000 0.000 0.289 112 K C -2.608 173.979 176.600 -0.022 0.000 1.070 112 K CA -2.045 54.251 56.287 0.015 0.000 0.928 112 K CB 0.529 33.054 32.500 0.043 0.000 1.039 112 K HN 0.341 nan 8.250 nan 0.000 0.480 113 P HA 0.029 nan 4.420 nan 0.000 0.252 113 P C -0.373 176.557 177.300 -0.617 0.000 1.727 113 P CA -0.451 62.408 63.100 -0.402 0.000 1.134 113 P CB -0.332 31.161 31.700 -0.344 0.000 1.876 114 W N 2.496 123.563 121.300 -0.389 0.000 2.226 114 W HA 0.097 4.757 4.660 -0.000 0.000 0.352 114 W C -1.415 174.737 176.519 -0.612 0.000 1.277 114 W CA 0.133 57.277 57.345 -0.335 0.000 1.305 114 W CB -0.602 28.714 29.460 -0.240 0.000 1.193 114 W HN 0.263 nan 8.180 nan 0.000 0.596 115 Y N 0.796 121.254 120.300 0.264 0.000 2.386 115 Y HA 0.310 4.860 4.550 -0.000 0.000 0.334 115 Y C -0.647 175.427 175.900 0.289 0.000 1.002 115 Y CA -1.053 57.140 58.100 0.155 0.000 1.068 115 Y CB 2.102 40.586 38.460 0.041 0.000 1.203 115 Y HN 0.388 nan 8.280 nan 0.000 0.443 116 E N 4.972 125.456 120.200 0.472 0.000 2.361 116 E HA 0.383 4.733 4.350 -0.000 0.000 0.270 116 E C -3.060 173.730 176.600 0.317 0.000 0.911 116 E CA -2.391 54.237 56.400 0.381 0.000 0.818 116 E CB 1.987 31.928 29.700 0.401 0.000 1.332 116 E HN 0.103 nan 8.360 nan 0.000 0.402 117 P HA 0.371 nan 4.420 nan 0.000 0.292 117 P C -0.513 176.864 177.300 0.130 0.000 1.287 117 P CA -0.316 62.857 63.100 0.122 0.000 0.800 117 P CB 0.784 32.549 31.700 0.109 0.000 0.945 118 I N 4.378 124.986 120.570 0.064 0.000 2.382 118 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 118 I C -0.671 175.468 176.117 0.037 0.000 1.007 118 I CA -0.973 60.377 61.300 0.083 0.000 1.142 118 I CB 1.111 39.187 38.000 0.127 0.000 1.289 118 I HN 0.287 nan 8.210 nan 0.000 0.453 119 Y N 7.820 128.125 120.300 0.008 0.000 2.328 119 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 119 Y C -1.494 174.497 175.900 0.151 0.000 0.960 119 Y CA -1.353 56.770 58.100 0.038 0.000 1.134 119 Y CB 1.160 39.667 38.460 0.078 0.000 1.166 119 Y HN 0.345 nan 8.280 nan 0.000 0.464 120 L N 5.860 127.232 121.223 0.247 0.000 2.313 120 L HA 0.782 5.122 4.340 -0.000 0.000 0.283 120 L C 0.043 176.898 176.870 -0.024 0.000 1.013 120 L CA -0.406 54.505 54.840 0.118 0.000 0.816 120 L CB 1.234 43.445 42.059 0.253 0.000 1.236 120 L HN 0.918 nan 8.230 nan 0.000 0.419 121 G N 1.510 110.223 108.800 -0.145 0.000 2.734 121 G HA2 0.650 4.610 3.960 -0.000 0.000 0.293 121 G HA3 0.650 4.610 3.960 -0.000 0.000 0.293 121 G C -0.970 173.904 174.900 -0.044 0.000 1.422 121 G CA -0.202 44.860 45.100 -0.063 0.000 1.177 121 G HN 0.868 nan 8.290 nan 0.000 0.565 122 G N -0.996 107.813 108.800 0.015 0.000 2.601 122 G HA2 0.684 4.644 3.960 -0.000 0.000 0.291 122 G HA3 0.684 4.644 3.960 -0.000 0.000 0.291 122 G C -1.635 173.129 174.900 -0.227 0.000 1.456 122 G CA -0.352 44.645 45.100 -0.172 0.000 0.804 122 G HN 1.377 nan 8.290 nan 0.000 0.499 123 V N 0.151 119.836 119.914 -0.381 0.000 2.532 123 V HA 0.913 5.033 4.120 -0.000 0.000 0.295 123 V C -0.994 174.776 176.094 -0.539 0.000 1.041 123 V CA -0.590 61.565 62.300 -0.242 0.000 0.926 123 V CB 0.956 32.715 31.823 -0.106 0.000 0.992 123 V HN 0.563 nan 8.190 nan 0.000 0.457 124 F N 2.922 122.923 119.950 0.084 0.000 2.675 124 F HA 0.520 5.047 4.527 0.000 0.000 0.324 124 F C -0.059 175.796 175.800 0.092 0.000 1.106 124 F CA -0.725 57.315 58.000 0.067 0.000 0.970 124 F CB 1.955 40.984 39.000 0.049 0.000 1.385 124 F HN 0.339 nan 8.300 nan 0.000 0.489 125 Q N 1.967 121.948 119.800 0.302 0.000 2.431 125 Q HA 0.591 4.931 4.340 -0.000 0.000 0.249 125 Q C -1.921 174.178 176.000 0.164 0.000 1.025 125 Q CA -0.519 55.397 55.803 0.190 0.000 0.835 125 Q CB 0.759 29.572 28.738 0.126 0.000 1.207 125 Q HN 0.535 nan 8.270 nan 0.000 0.490 126 L N 2.785 124.115 121.223 0.179 0.000 2.354 126 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 126 L C -0.393 176.536 176.870 0.098 0.000 1.005 126 L CA -0.599 54.297 54.840 0.093 0.000 0.819 126 L CB 2.039 44.101 42.059 0.006 0.000 1.311 126 L HN 0.555 nan 8.230 nan 0.000 0.423 127 E N 1.039 121.265 120.200 0.044 0.000 2.312 127 E HA 0.323 4.673 4.350 -0.000 0.000 0.259 127 E C -0.493 176.126 176.600 0.031 0.000 1.122 127 E CA -0.656 55.771 56.400 0.044 0.000 0.922 127 E CB 0.501 30.219 29.700 0.030 0.000 1.109 127 E HN 0.259 nan 8.360 nan 0.000 0.442 128 K N 0.143 120.567 120.400 0.040 0.000 2.414 128 K HA 0.132 4.452 4.320 -0.000 0.000 0.272 128 K C 0.794 177.400 176.600 0.010 0.000 0.993 128 K CA 0.923 57.230 56.287 0.033 0.000 0.964 128 K CB 0.061 32.583 32.500 0.036 0.000 0.925 128 K HN 0.647 nan 8.250 nan 0.000 0.487 129 G N 2.438 111.238 108.800 -0.000 0.000 2.205 129 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 129 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 129 G C -0.311 174.574 174.900 -0.026 0.000 0.977 129 G CA 0.716 45.809 45.100 -0.010 0.000 0.652 129 G HN 0.764 nan 8.290 nan 0.000 0.539 130 D N 0.052 120.426 120.400 -0.044 0.000 2.400 130 D HA 0.554 5.194 4.640 -0.000 0.000 0.238 130 D C 1.010 177.263 176.300 -0.079 0.000 1.157 130 D CA 0.254 54.219 54.000 -0.059 0.000 0.889 130 D CB 0.422 41.175 40.800 -0.079 0.000 1.199 130 D HN 0.287 nan 8.370 nan 0.000 0.436 131 R N 0.658 121.122 120.500 -0.060 0.000 2.711 131 R HA 0.573 4.913 4.340 -0.000 0.000 0.284 131 R C -0.858 175.414 176.300 -0.047 0.000 0.968 131 R CA -0.741 55.329 56.100 -0.050 0.000 0.924 131 R CB 1.023 31.315 30.300 -0.013 0.000 1.162 131 R HN 0.244 nan 8.270 nan 0.000 0.465 132 L N 0.570 121.774 121.223 -0.032 0.000 2.346 132 L HA 0.655 4.995 4.340 -0.000 0.000 0.274 132 L C -0.272 176.716 176.870 0.197 0.000 1.007 132 L CA -0.358 54.506 54.840 0.040 0.000 0.818 132 L CB 1.777 43.819 42.059 -0.027 0.000 1.284 132 L HN 0.663 nan 8.230 nan 0.000 0.424 133 S N 1.357 117.178 115.700 0.201 0.000 2.619 133 S HA 0.732 5.202 4.470 -0.000 0.000 0.280 133 S C -0.447 174.106 174.600 -0.079 0.000 1.150 133 S CA -0.390 57.901 58.200 0.151 0.000 0.978 133 S CB 1.608 64.864 63.200 0.094 0.000 1.041 133 S HN 0.717 nan 8.310 nan 0.000 0.485 134 A N 3.715 126.322 122.820 -0.355 0.000 3.157 134 A HA 0.484 4.804 4.320 -0.000 0.000 0.276 134 A C 0.180 177.746 177.584 -0.030 0.000 1.524 134 A CA -0.400 51.345 52.037 -0.486 0.000 1.236 134 A CB -0.478 17.803 19.000 -1.198 0.000 1.173 134 A HN 0.792 nan 8.150 nan 0.000 0.595 135 E N 0.960 121.142 120.200 -0.030 0.000 2.413 135 E HA 0.312 4.662 4.350 -0.000 0.000 0.263 135 E C -0.471 176.176 176.600 0.078 0.000 1.015 135 E CA 0.448 56.863 56.400 0.026 0.000 0.916 135 E CB 0.378 30.077 29.700 -0.001 0.000 0.947 135 E HN 0.588 nan 8.360 nan 0.000 0.440 136 I N 4.588 125.215 120.570 0.095 0.000 2.571 136 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 136 I C 0.551 176.725 176.117 0.094 0.000 1.115 136 I CA -0.619 60.773 61.300 0.154 0.000 1.045 136 I CB 1.308 39.436 38.000 0.213 0.000 1.238 136 I HN 0.732 nan 8.210 nan 0.000 0.424 137 N N 7.641 126.391 118.700 0.083 0.000 2.142 137 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 137 N C 0.104 175.605 175.510 -0.014 0.000 1.023 137 N CA 1.041 54.103 53.050 0.021 0.000 0.852 137 N CB 0.075 38.565 38.487 0.005 0.000 0.998 137 N HN 0.632 nan 8.380 nan 0.000 0.424 138 R N 1.079 121.564 120.500 -0.025 0.000 2.664 138 R HA 0.304 4.644 4.340 -0.000 0.000 0.281 138 R C -2.157 174.144 176.300 0.002 0.000 1.383 138 R CA -1.476 54.563 56.100 -0.102 0.000 1.563 138 R CB 1.304 31.450 30.300 -0.256 0.000 1.131 138 R HN 0.246 nan 8.270 nan 0.000 0.599 139 P HA 0.016 nan 4.420 nan 0.000 0.269 139 P C -0.309 176.963 177.300 -0.047 0.000 1.461 139 P CA 0.404 63.521 63.100 0.028 0.000 0.809 139 P CB 0.261 31.953 31.700 -0.012 0.000 1.503 140 D N -1.428 118.911 120.400 -0.103 0.000 2.324 140 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 140 D C 0.904 177.133 176.300 -0.118 0.000 0.984 140 D CA 0.972 54.855 54.000 -0.195 0.000 0.885 140 D CB -0.355 40.211 40.800 -0.390 0.000 0.996 140 D HN 0.221 nan 8.370 nan 0.000 0.505 141 Y N 1.015 121.342 120.300 0.046 0.000 2.458 141 Y HA 0.201 4.751 4.550 0.000 0.000 0.256 141 Y C 0.443 176.443 175.900 0.167 0.000 1.159 141 Y CA -1.032 57.115 58.100 0.079 0.000 1.261 141 Y CB -0.522 38.009 38.460 0.118 0.000 1.119 141 Y HN -0.122 nan 8.280 nan 0.000 0.524 142 L N -0.645 120.687 121.223 0.181 0.000 2.452 142 L HA 0.257 4.597 4.340 -0.000 0.000 0.267 142 L C -0.274 176.412 176.870 -0.307 0.000 1.188 142 L CA -0.607 54.133 54.840 -0.167 0.000 0.821 142 L CB 0.241 42.094 42.059 -0.343 0.000 1.102 142 L HN -0.012 nan 8.230 nan 0.000 0.470 143 L N 1.543 122.615 121.223 -0.252 0.000 2.296 143 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 143 L C -0.200 176.614 176.870 -0.093 0.000 1.023 143 L CA -0.333 54.420 54.840 -0.146 0.000 0.812 143 L CB 1.131 43.184 42.059 -0.010 0.000 1.223 143 L HN 0.580 nan 8.230 nan 0.000 0.421 144 F N 2.637 122.585 119.950 -0.003 0.000 2.721 144 F HA 0.260 4.787 4.527 -0.000 0.000 0.301 144 F C 1.601 177.399 175.800 -0.003 0.000 1.096 144 F CA -0.340 57.655 58.000 -0.010 0.000 1.308 144 F CB 0.062 39.052 39.000 -0.017 0.000 1.086 144 F HN 0.523 nan 8.300 nan 0.000 0.587 145 A N 1.527 124.447 122.820 0.166 0.000 3.074 145 A HA 0.281 4.601 4.320 -0.000 0.000 0.251 145 A C 0.793 178.413 177.584 0.060 0.000 1.695 145 A CA -0.176 51.916 52.037 0.092 0.000 1.343 145 A CB -1.170 17.867 19.000 0.062 0.000 1.078 145 A HN 0.469 nan 8.150 nan 0.000 0.644 146 E N -1.297 118.948 120.200 0.074 0.000 2.604 146 E HA 0.667 5.017 4.350 -0.000 0.000 0.201 146 E C 0.306 176.929 176.600 0.039 0.000 0.728 146 E CA -0.078 56.354 56.400 0.052 0.000 1.030 146 E CB 0.653 30.403 29.700 0.084 0.000 1.759 146 E HN 0.140 nan 8.360 nan 0.000 0.377 147 S N -2.118 113.603 115.700 0.035 0.000 4.257 147 S HA 0.251 4.721 4.470 -0.000 0.000 0.208 147 S C 0.050 174.665 174.600 0.026 0.000 1.152 147 S CA 0.416 58.630 58.200 0.024 0.000 1.110 147 S CB 0.462 63.662 63.200 0.001 0.000 1.434 147 S HN 0.696 nan 8.310 nan 0.000 0.509 148 G N 1.662 110.453 108.800 -0.014 0.000 4.713 148 G HA2 0.488 4.448 3.960 -0.000 0.000 0.318 148 G HA3 0.488 4.448 3.960 -0.000 0.000 0.318 148 G C -0.091 174.816 174.900 0.012 0.000 1.435 148 G CA -0.140 44.911 45.100 -0.081 0.000 0.965 148 G HN 0.397 nan 8.290 nan 0.000 0.542 149 Q N -0.207 119.673 119.800 0.133 0.000 2.423 149 Q HA 0.261 4.601 4.340 -0.000 0.000 0.231 149 Q C 0.206 176.323 176.000 0.195 0.000 0.894 149 Q CA 0.305 56.183 55.803 0.125 0.000 0.938 149 Q CB 1.969 30.745 28.738 0.063 0.000 1.079 149 Q HN 0.321 nan 8.270 nan 0.000 0.552 150 V N 1.638 121.724 119.914 0.287 0.000 2.509 150 V HA 0.397 4.517 4.120 -0.000 0.000 0.289 150 V C -1.903 174.531 176.094 0.567 0.000 1.026 150 V CA -0.727 61.753 62.300 0.300 0.000 0.872 150 V CB 0.760 32.645 31.823 0.104 0.000 1.017 150 V HN 0.281 nan 8.190 nan 0.000 0.436 151 Y N 4.937 125.431 120.300 0.323 0.000 2.634 151 Y HA 0.932 5.482 4.550 -0.000 0.000 0.340 151 Y C -1.538 174.397 175.900 0.058 0.000 1.058 151 Y CA -2.735 55.498 58.100 0.221 0.000 1.081 151 Y CB 1.607 40.097 38.460 0.051 0.000 1.295 151 Y HN 0.516 nan 8.280 nan 0.000 0.487 152 F N 0.318 119.981 119.950 -0.479 0.000 2.615 152 F HA 0.817 5.344 4.527 -0.000 0.000 0.312 152 F C -0.904 174.457 175.800 -0.732 0.000 1.119 152 F CA -1.113 56.408 58.000 -0.797 0.000 0.979 152 F CB 2.051 40.145 39.000 -1.509 0.000 1.266 152 F HN 0.992 nan 8.300 nan 0.000 0.444 153 G N 4.432 112.668 108.800 -0.940 0.000 2.720 153 G HA2 0.666 4.626 3.960 -0.000 0.000 0.295 153 G HA3 0.666 4.626 3.960 -0.000 0.000 0.295 153 G C -2.277 172.202 174.900 -0.701 0.000 1.437 153 G CA -0.593 43.901 45.100 -1.010 0.000 0.886 153 G HN 0.940 nan 8.290 nan 0.000 0.509 154 I N -1.150 119.252 120.570 -0.280 0.000 2.865 154 I HA 0.908 5.078 4.170 -0.000 0.000 0.302 154 I C -0.946 175.271 176.117 0.167 0.000 1.140 154 I CA -1.606 59.696 61.300 0.004 0.000 1.021 154 I CB 2.486 40.437 38.000 -0.082 0.000 1.233 154 I HN 0.690 nan 8.210 nan 0.000 0.427 155 I N 3.265 123.997 120.570 0.269 0.000 2.724 155 I HA 0.668 4.838 4.170 -0.000 0.000 0.284 155 I C -1.041 175.050 176.117 -0.043 0.000 1.388 155 I CA -0.464 60.916 61.300 0.133 0.000 1.081 155 I CB 1.442 39.512 38.000 0.117 0.000 1.368 155 I HN 1.095 nan 8.210 nan 0.000 0.429 156 A N 7.458 130.039 122.820 -0.399 0.000 2.409 156 A HA 0.728 5.048 4.320 -0.000 0.000 0.262 156 A C -1.032 176.357 177.584 -0.324 0.000 1.113 156 A CA 0.155 51.729 52.037 -0.771 0.000 0.790 156 A CB 0.483 18.762 19.000 -1.202 0.000 1.046 156 A HN 0.621 nan 8.150 nan 0.000 0.496 157 L N 0.000 121.084 121.223 -0.232 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 157 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502