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 3mpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTSLTVA SYNLRNANGS DSARGDGWGQ RYPVIAQXVQ YHDFDIFGTQ DATA SEQUENCE ECFLHQLKDX KEALPGYDYI GVGRDDGKDK GEHSAIFYRT DKFDIVEKGD DATA SEQUENCE FWLSETPDVP SKGWDAVLPR ICSWGHFKCK DTGFEFLFFN LHXDHIGKKA DATA SEQUENCE RVESAFLVQE KXKELGRGKN LPAILTGDFN VDQTHQSYDA FVSKGVLCDS DATA SEQUENCE YEKCDYRYAL NGTFNNFDPN SFTESRIDHI FVSPSFHVKR YGVLTDTYRS DATA SEQUENCE VREXXXXXXX XXXXXXXXXK AYEARTPSDH FPVKVELVFD LEHHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.447 174.600 -0.256 0.000 1.055 1 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 Y N 1.486 121.819 120.300 0.056 0.000 2.402 2 Y HA 0.481 5.032 4.550 0.000 0.000 0.332 2 Y C 0.385 176.330 175.900 0.075 0.000 0.960 2 Y CA -0.647 57.500 58.100 0.078 0.000 1.228 2 Y CB 1.272 39.785 38.460 0.088 0.000 1.120 2 Y HN 0.516 nan 8.280 nan 0.000 0.491 3 Q N 4.683 124.591 119.800 0.181 0.000 2.293 3 Q HA 0.295 4.635 4.340 0.000 0.000 0.251 3 Q C -2.307 173.781 176.000 0.145 0.000 0.930 3 Q CA -2.173 53.710 55.803 0.134 0.000 0.893 3 Q CB 0.668 29.464 28.738 0.097 0.000 1.215 3 Q HN 0.397 nan 8.270 nan 0.000 0.425 4 P HA 0.139 nan 4.420 nan 0.000 0.272 4 P C -0.708 176.643 177.300 0.085 0.000 1.230 4 P CA -0.172 62.976 63.100 0.080 0.000 0.788 4 P CB 0.589 32.322 31.700 0.055 0.000 0.949 5 T N 0.999 115.589 114.554 0.060 0.000 2.824 5 T HA 0.412 4.762 4.350 0.000 0.000 0.282 5 T C -0.334 174.436 174.700 0.118 0.000 0.993 5 T CA -0.376 61.780 62.100 0.093 0.000 0.967 5 T CB 0.691 69.604 68.868 0.076 0.000 0.960 5 T HN 0.173 nan 8.240 nan 0.000 0.441 6 S N 2.994 118.775 115.700 0.135 0.000 2.451 6 S HA 0.681 5.151 4.470 0.000 0.000 0.301 6 S C -0.650 174.052 174.600 0.169 0.000 1.116 6 S CA -0.738 57.547 58.200 0.142 0.000 1.093 6 S CB 0.470 63.736 63.200 0.110 0.000 1.017 6 S HN 0.457 nan 8.310 nan 0.000 0.482 7 L N 2.313 123.636 121.223 0.168 0.000 2.408 7 L HA 0.537 4.877 4.340 0.000 0.000 0.268 7 L C -0.383 176.570 176.870 0.139 0.000 0.986 7 L CA -0.622 54.327 54.840 0.183 0.000 0.820 7 L CB 2.403 44.542 42.059 0.132 0.000 1.303 7 L HN 0.481 nan 8.230 nan 0.000 0.411 8 T N 2.665 117.324 114.554 0.176 0.000 2.756 8 T HA 0.531 4.882 4.350 0.000 0.000 0.290 8 T C -0.235 174.553 174.700 0.146 0.000 0.985 8 T CA -0.449 61.739 62.100 0.147 0.000 0.955 8 T CB 1.439 70.422 68.868 0.191 0.000 0.930 8 T HN 0.400 nan 8.240 nan 0.000 0.451 9 V N 0.632 120.577 119.914 0.053 0.000 3.046 9 V HA 1.085 5.205 4.120 0.000 0.000 0.316 9 V C -0.511 175.493 176.094 -0.150 0.000 1.104 9 V CA -1.223 61.116 62.300 0.065 0.000 1.006 9 V CB 1.570 33.495 31.823 0.171 0.000 1.058 9 V HN 1.042 nan 8.190 nan 0.000 0.440 10 A N 1.284 124.015 122.820 -0.149 0.000 2.594 10 A HA 0.897 5.217 4.320 0.000 0.000 0.291 10 A C -0.670 176.904 177.584 -0.017 0.000 1.105 10 A CA -0.161 51.638 52.037 -0.396 0.000 0.694 10 A CB 1.782 19.950 19.000 -1.385 0.000 1.291 10 A HN 1.664 nan 8.150 nan 0.000 0.410 11 S N 0.058 115.727 115.700 -0.052 0.000 2.561 11 S HA 0.691 5.161 4.470 0.000 0.000 0.303 11 S C -2.097 172.579 174.600 0.127 0.000 1.110 11 S CA -0.290 57.967 58.200 0.095 0.000 1.034 11 S CB 0.964 64.197 63.200 0.054 0.000 1.010 11 S HN 1.065 nan 8.310 nan 0.000 0.482 12 Y N 5.058 125.391 120.300 0.055 0.000 2.307 12 Y HA 0.391 4.941 4.550 0.000 0.000 0.323 12 Y C -0.740 175.141 175.900 -0.032 0.000 1.100 12 Y CA -1.572 56.549 58.100 0.035 0.000 1.140 12 Y CB 1.164 39.698 38.460 0.123 0.000 1.159 12 Y HN 0.744 nan 8.280 nan 0.000 0.436 13 N N 6.319 125.035 118.700 0.027 0.000 2.401 13 N HA 0.147 4.887 4.740 0.000 0.000 0.255 13 N C 0.379 175.730 175.510 -0.265 0.000 1.110 13 N CA 0.189 53.061 53.050 -0.297 0.000 0.949 13 N CB 0.683 38.661 38.487 -0.848 0.000 1.110 13 N HN 0.865 nan 8.380 nan 0.000 0.490 14 L N 2.288 123.357 121.223 -0.257 0.000 2.558 14 L HA 0.173 4.513 4.340 0.000 0.000 0.225 14 L C 0.439 177.299 176.870 -0.016 0.000 1.128 14 L CA -0.225 54.486 54.840 -0.214 0.000 0.868 14 L CB -0.305 41.688 42.059 -0.109 0.000 1.006 14 L HN 0.598 nan 8.230 nan 0.000 0.454 15 R N 2.707 123.170 120.500 -0.062 0.000 1.331 15 R HA -0.177 4.163 4.340 0.000 0.000 0.415 15 R C -0.152 176.129 176.300 -0.031 0.000 1.317 15 R CA 0.325 56.444 56.100 0.031 0.000 1.070 15 R CB -1.257 29.156 30.300 0.190 0.000 3.226 15 R HN 0.666 nan 8.270 nan 0.000 0.497 16 N N 3.594 122.240 118.700 -0.090 0.000 2.407 16 N HA 0.210 4.950 4.740 0.000 0.000 0.250 16 N C -0.265 175.263 175.510 0.029 0.000 1.236 16 N CA 0.347 53.294 53.050 -0.173 0.000 0.879 16 N CB 0.922 39.278 38.487 -0.218 0.000 1.088 16 N HN 0.738 nan 8.380 nan 0.000 0.450 17 A N 2.297 125.122 122.820 0.008 0.000 2.451 17 A HA 0.243 4.563 4.320 0.000 0.000 0.266 17 A C 0.022 177.749 177.584 0.238 0.000 1.119 17 A CA -0.498 51.617 52.037 0.130 0.000 0.786 17 A CB -0.798 18.221 19.000 0.032 0.000 1.061 17 A HN 0.988 nan 8.150 nan 0.000 0.503 18 N N 0.371 119.193 118.700 0.204 0.000 2.610 18 N HA 0.537 5.277 4.740 0.000 0.000 0.264 18 N C 0.739 176.322 175.510 0.122 0.000 1.348 18 N CA -0.298 52.846 53.050 0.156 0.000 0.819 18 N CB 0.881 39.464 38.487 0.159 0.000 1.521 18 N HN 0.212 nan 8.380 nan 0.000 0.497 19 G N -0.423 108.428 108.800 0.084 0.000 2.422 19 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 19 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 19 G C 0.863 175.796 174.900 0.055 0.000 1.140 19 G CA 0.778 45.916 45.100 0.063 0.000 0.775 19 G HN 0.511 nan 8.290 nan 0.000 0.545 20 S N 0.807 116.545 115.700 0.063 0.000 2.368 20 S HA -0.088 4.382 4.470 0.000 0.000 0.224 20 S C 2.004 176.627 174.600 0.039 0.000 1.029 20 S CA 1.272 59.504 58.200 0.053 0.000 0.988 20 S CB -0.209 63.032 63.200 0.067 0.000 0.838 20 S HN 0.326 nan 8.310 nan 0.000 0.462 21 D N 1.362 121.795 120.400 0.056 0.000 2.117 21 D HA -0.015 4.625 4.640 0.000 0.000 0.197 21 D C 2.191 178.468 176.300 -0.039 0.000 0.987 21 D CA 0.954 54.947 54.000 -0.011 0.000 0.829 21 D CB -0.477 40.351 40.800 0.046 0.000 0.961 21 D HN 0.241 nan 8.370 nan 0.000 0.460 22 S N 0.585 116.302 115.700 0.028 0.000 2.370 22 S HA -0.175 4.296 4.470 0.000 0.000 0.226 22 S C 2.099 176.701 174.600 0.004 0.000 1.033 22 S CA 1.230 59.449 58.200 0.031 0.000 1.011 22 S CB -0.237 63.003 63.200 0.067 0.000 0.852 22 S HN 0.377 nan 8.310 nan 0.000 0.457 23 A N 1.539 124.362 122.820 0.006 0.000 1.969 23 A HA -0.046 4.274 4.320 0.000 0.000 0.218 23 A C 2.043 179.615 177.584 -0.019 0.000 1.169 23 A CA 1.018 53.054 52.037 -0.001 0.000 0.635 23 A CB -0.353 18.651 19.000 0.007 0.000 0.810 23 A HN 0.411 nan 8.150 nan 0.000 0.445 24 R N -1.439 119.038 120.500 -0.039 0.000 2.323 24 R HA 0.151 4.491 4.340 0.000 0.000 0.198 24 R C 1.242 177.489 176.300 -0.089 0.000 0.988 24 R CA 0.546 56.608 56.100 -0.062 0.000 1.041 24 R CB -0.110 30.142 30.300 -0.080 0.000 0.926 24 R HN 0.696 nan 8.270 nan 0.000 0.476 25 G N 1.112 109.865 108.800 -0.078 0.000 2.141 25 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 25 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 25 G C -0.091 174.746 174.900 -0.105 0.000 0.982 25 G CA 0.115 45.175 45.100 -0.067 0.000 0.662 25 G HN 0.327 nan 8.290 nan 0.000 0.527 26 D N 1.110 121.381 120.400 -0.216 0.000 2.755 26 D HA 0.358 4.999 4.640 0.000 0.000 0.257 26 D C 1.328 177.530 176.300 -0.164 0.000 1.291 26 D CA 0.528 54.301 54.000 -0.378 0.000 0.836 26 D CB 0.199 40.282 40.800 -1.195 0.000 1.059 26 D HN 0.526 nan 8.370 nan 0.000 0.486 27 G N 0.023 108.815 108.800 -0.012 0.000 2.441 27 G HA2 -0.094 3.866 3.960 0.000 0.000 0.243 27 G HA3 -0.094 3.866 3.960 0.000 0.000 0.243 27 G C 1.015 176.033 174.900 0.195 0.000 1.281 27 G CA -0.594 44.567 45.100 0.102 0.000 0.854 27 G HN 0.290 nan 8.290 nan 0.000 0.560 28 W N 2.084 123.453 121.300 0.115 0.000 2.304 28 W HA -0.192 4.468 4.660 0.000 0.000 0.315 28 W C 1.889 178.540 176.519 0.220 0.000 1.233 28 W CA 1.671 59.122 57.345 0.177 0.000 1.261 28 W CB -0.372 29.206 29.460 0.198 0.000 1.150 28 W HN 0.617 nan 8.180 nan 0.000 0.494 29 G N 0.098 108.978 108.800 0.133 0.000 2.432 29 G HA2 -0.359 3.601 3.960 0.000 0.000 0.219 29 G HA3 -0.359 3.601 3.960 0.000 0.000 0.219 29 G C 1.448 176.185 174.900 -0.271 0.000 1.135 29 G CA 1.160 46.238 45.100 -0.037 0.000 0.767 29 G HN 0.511 nan 8.290 nan 0.000 0.550 30 Q N -0.284 119.410 119.800 -0.176 0.000 2.187 30 Q HA 0.065 4.405 4.340 0.000 0.000 0.199 30 Q C 2.634 178.390 176.000 -0.407 0.000 0.957 30 Q CA 0.450 56.117 55.803 -0.227 0.000 0.857 30 Q CB 0.001 28.707 28.738 -0.054 0.000 0.929 30 Q HN 0.419 nan 8.270 nan 0.000 0.453 31 R N -0.397 119.909 120.500 -0.324 0.000 2.080 31 R HA -0.087 4.253 4.340 0.000 0.000 0.222 31 R C 2.367 178.392 176.300 -0.457 0.000 1.107 31 R CA 1.233 57.139 56.100 -0.323 0.000 0.980 31 R CB -0.397 29.912 30.300 0.015 0.000 0.879 31 R HN 0.423 nan 8.270 nan 0.000 0.439 32 Y N 1.165 121.022 120.300 -0.738 0.000 2.274 32 Y HA 0.066 4.616 4.550 0.000 0.000 0.290 32 Y C -1.169 174.420 175.900 -0.517 0.000 1.145 32 Y CA 0.307 57.880 58.100 -0.878 0.000 1.203 32 Y CB -1.542 35.832 38.460 -1.810 0.000 0.984 32 Y HN -0.043 nan 8.280 nan 0.000 0.533 33 P HA -0.147 nan 4.420 nan 0.000 0.218 33 P C 1.890 178.980 177.300 -0.350 0.000 1.149 33 P CA 1.840 64.592 63.100 -0.580 0.000 0.817 33 P CB 0.036 31.368 31.700 -0.613 0.000 0.785 34 V N -0.396 119.288 119.914 -0.383 0.000 2.307 34 V HA -0.212 3.908 4.120 0.000 0.000 0.245 34 V C 2.345 178.362 176.094 -0.128 0.000 1.045 34 V CA 1.456 63.599 62.300 -0.262 0.000 1.024 34 V CB -1.117 30.491 31.823 -0.359 0.000 0.651 34 V HN 0.042 nan 8.190 nan 0.000 0.449 35 I N 0.850 121.353 120.570 -0.111 0.000 2.151 35 I HA -0.332 3.838 4.170 0.000 0.000 0.243 35 I C 2.705 178.778 176.117 -0.074 0.000 1.080 35 I CA 1.850 63.142 61.300 -0.013 0.000 1.339 35 I CB -0.630 37.324 38.000 -0.076 0.000 1.039 35 I HN 0.318 nan 8.210 nan 0.000 0.409 36 A N -0.176 122.575 122.820 -0.115 0.000 1.902 36 A HA -0.149 4.171 4.320 0.000 0.000 0.217 36 A C 1.614 179.110 177.584 -0.146 0.000 1.181 36 A CA 0.982 52.938 52.037 -0.135 0.000 0.623 36 A CB -0.505 18.453 19.000 -0.070 0.000 0.818 36 A HN 0.421 nan 8.150 nan 0.000 0.443 40 Q N -0.368 119.270 119.800 -0.269 0.000 2.020 40 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 40 Q C 2.019 177.967 176.000 -0.087 0.000 0.974 40 Q CA 2.333 58.088 55.803 -0.081 0.000 0.829 40 Q CB -0.094 28.634 28.738 -0.017 0.000 0.894 40 Q HN 0.743 nan 8.270 nan 0.000 0.433 41 Y N 0.542 120.707 120.300 -0.224 0.000 2.224 41 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 41 Y C 1.289 176.980 175.900 -0.348 0.000 1.146 41 Y CA 1.713 59.643 58.100 -0.283 0.000 1.182 41 Y CB 0.055 38.299 38.460 -0.360 0.000 0.983 41 Y HN 0.191 nan 8.280 nan 0.000 0.524 42 H N 0.079 119.055 119.070 -0.156 0.000 2.524 42 H HA 0.103 4.659 4.556 0.000 0.000 0.280 42 H C -0.328 174.978 175.328 -0.037 0.000 1.018 42 H CA 0.505 56.480 56.048 -0.120 0.000 1.165 42 H CB -0.143 29.592 29.762 -0.045 0.000 1.411 42 H HN 0.156 nan 8.280 nan 0.000 0.569 43 D N 0.507 120.898 120.400 -0.015 0.000 2.705 43 D HA -0.195 4.445 4.640 0.000 0.000 0.240 43 D C -1.002 175.514 176.300 0.359 0.000 1.137 43 D CA 0.516 54.589 54.000 0.122 0.000 0.677 43 D CB -1.515 39.330 40.800 0.075 0.000 1.049 43 D HN 0.269 nan 8.370 nan 0.000 0.427 44 F N 0.964 121.010 119.950 0.159 0.000 2.502 44 F HA 0.090 4.617 4.527 0.000 0.000 0.371 44 F C 1.823 177.874 175.800 0.419 0.000 1.083 44 F CA -0.883 57.246 58.000 0.214 0.000 1.174 44 F CB 0.456 39.472 39.000 0.027 0.000 1.096 44 F HN -0.142 nan 8.300 nan 0.000 0.545 45 D N 2.383 123.103 120.400 0.533 0.000 2.123 45 D HA 0.011 4.651 4.640 0.000 0.000 0.200 45 D C 0.626 177.263 176.300 0.562 0.000 0.976 45 D CA 1.443 55.761 54.000 0.530 0.000 0.831 45 D CB 0.617 41.736 40.800 0.532 0.000 0.974 45 D HN 0.454 nan 8.370 nan 0.000 0.469 46 I N -0.373 120.434 120.570 0.395 0.000 2.722 46 I HA 0.343 4.513 4.170 0.000 0.000 0.292 46 I C -1.952 174.273 176.117 0.180 0.000 1.267 46 I CA -0.926 60.421 61.300 0.079 0.000 1.036 46 I CB 1.485 39.118 38.000 -0.612 0.000 1.281 46 I HN -0.194 nan 8.210 nan 0.000 0.423 47 F N 4.995 124.935 119.950 -0.017 0.000 2.619 47 F HA 0.890 5.418 4.527 0.000 0.000 0.308 47 F C -0.332 175.585 175.800 0.195 0.000 1.097 47 F CA -1.084 56.981 58.000 0.109 0.000 0.953 47 F CB 0.902 39.980 39.000 0.129 0.000 1.287 47 F HN 0.459 nan 8.300 nan 0.000 0.446 48 G N 0.860 109.924 108.800 0.440 0.000 2.356 48 G HA2 0.534 4.494 3.960 0.000 0.000 0.298 48 G HA3 0.534 4.494 3.960 0.000 0.000 0.298 48 G C -0.750 174.330 174.900 0.300 0.000 1.145 48 G CA -0.261 45.050 45.100 0.352 0.000 0.850 48 G HN 1.037 nan 8.290 nan 0.000 0.487 49 T N -0.251 114.427 114.554 0.206 0.000 2.932 49 T HA 0.742 5.092 4.350 0.000 0.000 0.289 49 T C -0.517 174.196 174.700 0.021 0.000 1.039 49 T CA -0.837 61.354 62.100 0.152 0.000 1.024 49 T CB 2.309 71.279 68.868 0.170 0.000 1.090 49 T HN 0.438 nan 8.240 nan 0.000 0.496 50 Q N -0.004 119.750 119.800 -0.077 0.000 2.451 50 Q HA 0.608 4.948 4.340 0.000 0.000 0.281 50 Q C -0.182 175.720 176.000 -0.162 0.000 1.099 50 Q CA -0.809 54.912 55.803 -0.137 0.000 0.806 50 Q CB 1.935 30.488 28.738 -0.308 0.000 1.419 50 Q HN 0.925 nan 8.270 nan 0.000 0.427 51 E N -1.427 118.697 120.200 -0.127 0.000 4.129 51 E HA -0.204 4.146 4.350 0.000 0.000 0.354 51 E C -0.838 175.506 176.600 -0.427 0.000 0.673 51 E CA 0.467 56.729 56.400 -0.229 0.000 1.347 51 E CB -1.575 28.017 29.700 -0.181 0.000 1.722 51 E HN 0.600 nan 8.360 nan 0.000 0.410 52 C N 1.806 120.894 119.300 -0.353 0.000 2.585 52 C HA 0.318 4.778 4.460 0.000 0.000 0.406 52 C C 0.868 175.611 174.990 -0.411 0.000 1.312 52 C CA -0.417 58.321 59.018 -0.466 0.000 1.924 52 C CB -0.903 26.606 27.740 -0.385 0.000 2.578 52 C HN 0.098 nan 8.230 nan 0.000 0.580 53 F N 2.222 121.976 119.950 -0.327 0.000 2.403 53 F HA 0.230 4.757 4.527 0.000 0.000 0.320 53 F C 1.175 176.784 175.800 -0.318 0.000 1.176 53 F CA -0.506 57.386 58.000 -0.181 0.000 1.206 53 F CB 0.180 39.077 39.000 -0.171 0.000 1.235 53 F HN 0.430 nan 8.300 nan 0.000 0.565 54 L N 1.638 122.926 121.223 0.109 0.000 2.079 54 L HA -0.238 4.102 4.340 0.000 0.000 0.210 54 L C 2.766 179.577 176.870 -0.098 0.000 1.081 54 L CA 1.947 56.731 54.840 -0.094 0.000 0.752 54 L CB -1.132 40.991 42.059 0.106 0.000 0.896 54 L HN 0.740 nan 8.230 nan 0.000 0.433 55 H N -1.173 117.882 119.070 -0.026 0.000 2.387 55 H HA -0.168 4.388 4.556 0.000 0.000 0.299 55 H C 1.763 177.049 175.328 -0.071 0.000 1.090 55 H CA 1.657 57.686 56.048 -0.031 0.000 1.332 55 H CB -0.533 29.221 29.762 -0.013 0.000 1.386 55 H HN 0.558 nan 8.280 nan 0.000 0.516 56 Q N 0.659 120.021 119.800 -0.731 0.000 2.119 56 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 56 Q C 2.846 178.691 176.000 -0.258 0.000 0.972 56 Q CA 1.169 56.594 55.803 -0.630 0.000 0.847 56 Q CB 0.133 28.112 28.738 -1.265 0.000 0.903 56 Q HN 0.451 nan 8.270 nan 0.000 0.433 57 L N 0.553 121.567 121.223 -0.349 0.000 2.046 57 L HA -0.207 4.133 4.340 0.000 0.000 0.208 57 L C 2.271 179.058 176.870 -0.140 0.000 1.077 57 L CA 1.280 55.899 54.840 -0.368 0.000 0.747 57 L CB -0.333 41.163 42.059 -0.938 0.000 0.896 57 L HN 0.139 nan 8.230 nan 0.000 0.432 58 K N -0.284 120.083 120.400 -0.055 0.000 2.097 58 K HA -0.083 4.237 4.320 0.000 0.000 0.205 58 K C 0.550 177.199 176.600 0.081 0.000 1.050 58 K CA 0.577 56.920 56.287 0.094 0.000 0.938 58 K CB -0.142 32.418 32.500 0.100 0.000 0.718 58 K HN 0.276 nan 8.250 nan 0.000 0.442 62 E N 0.926 121.228 120.200 0.171 0.000 2.118 62 E HA -0.117 4.233 4.350 0.000 0.000 0.195 62 E C 1.350 178.032 176.600 0.137 0.000 0.992 62 E CA 1.410 57.893 56.400 0.139 0.000 0.804 62 E CB -0.003 29.774 29.700 0.128 0.000 0.741 62 E HN 0.418 nan 8.360 nan 0.000 0.458 63 A N 0.405 123.314 122.820 0.149 0.000 2.206 63 A HA 0.106 4.426 4.320 0.000 0.000 0.211 63 A C 1.044 178.680 177.584 0.088 0.000 1.158 63 A CA 0.238 52.351 52.037 0.125 0.000 0.761 63 A CB 0.103 19.209 19.000 0.176 0.000 0.801 63 A HN 0.238 nan 8.150 nan 0.000 0.473 64 L N 0.918 122.216 121.223 0.124 0.000 2.556 64 L HA 0.277 4.617 4.340 0.000 0.000 0.243 64 L C -2.782 174.265 176.870 0.295 0.000 1.331 64 L CA -1.937 53.001 54.840 0.164 0.000 0.927 64 L CB 1.377 43.452 42.059 0.027 0.000 1.219 64 L HN -0.033 nan 8.230 nan 0.000 0.490 65 P HA 0.074 nan 4.420 nan 0.000 0.262 65 P C 1.001 178.419 177.300 0.197 0.000 1.182 65 P CA 0.887 64.087 63.100 0.167 0.000 0.761 65 P CB 0.885 32.651 31.700 0.110 0.000 0.795 66 G N 1.243 110.114 108.800 0.118 0.000 2.195 66 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 66 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 66 G C -0.330 174.511 174.900 -0.097 0.000 0.984 66 G CA -0.437 44.667 45.100 0.006 0.000 0.633 66 G HN 0.459 nan 8.290 nan 0.000 0.525 67 Y N 0.816 121.141 120.300 0.041 0.000 2.420 67 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 67 Y C 0.355 176.192 175.900 -0.104 0.000 1.094 67 Y CA -0.657 57.450 58.100 0.012 0.000 1.126 67 Y CB 1.715 40.316 38.460 0.235 0.000 1.217 67 Y HN 0.098 nan 8.280 nan 0.000 0.462 68 D N 0.386 120.619 120.400 -0.278 0.000 2.553 68 D HA 0.347 4.987 4.640 0.000 0.000 0.249 68 D C -1.497 174.583 176.300 -0.368 0.000 1.062 68 D CA -0.371 53.420 54.000 -0.347 0.000 1.085 68 D CB 1.881 42.410 40.800 -0.451 0.000 1.350 68 D HN 0.449 nan 8.370 nan 0.000 0.575 69 Y N -1.026 119.022 120.300 -0.419 0.000 2.581 69 Y HA 0.694 5.245 4.550 0.000 0.000 0.345 69 Y C -0.681 175.077 175.900 -0.236 0.000 1.036 69 Y CA -1.135 56.625 58.100 -0.566 0.000 1.042 69 Y CB 0.965 38.607 38.460 -1.363 0.000 1.289 69 Y HN 0.307 nan 8.280 nan 0.000 0.471 70 I N -0.270 120.298 120.570 -0.004 0.000 2.934 70 I HA 1.072 5.242 4.170 0.000 0.000 0.306 70 I C -0.190 175.926 176.117 -0.001 0.000 1.110 70 I CA -1.310 59.960 61.300 -0.051 0.000 1.019 70 I CB 2.325 40.240 38.000 -0.141 0.000 1.227 70 I HN 1.202 nan 8.210 nan 0.000 0.434 71 G N 2.572 111.357 108.800 -0.025 0.000 2.931 71 G HA2 0.340 4.300 3.960 0.000 0.000 0.675 71 G HA3 0.340 4.300 3.960 0.000 0.000 0.675 71 G C -1.104 173.868 174.900 0.120 0.000 1.339 71 G CA -0.378 44.713 45.100 -0.015 0.000 0.866 71 G HN 1.450 nan 8.290 nan 0.000 0.616 72 V N 0.811 120.729 119.914 0.006 0.000 3.096 72 V HA 0.999 5.119 4.120 0.000 0.000 0.319 72 V C 1.152 177.085 176.094 -0.268 0.000 1.082 72 V CA -0.119 62.192 62.300 0.019 0.000 1.022 72 V CB 1.638 33.458 31.823 -0.005 0.000 1.103 72 V HN 2.187 nan 8.190 nan 0.000 0.455 73 G N 1.216 109.770 108.800 -0.410 0.000 2.398 73 G HA2 0.271 4.232 3.960 0.000 0.000 0.246 73 G HA3 0.271 4.232 3.960 0.000 0.000 0.246 73 G C 0.741 175.537 174.900 -0.173 0.000 1.289 73 G CA 0.027 44.743 45.100 -0.640 0.000 0.869 73 G HN 1.191 nan 8.290 nan 0.000 0.543 74 R N 0.944 121.354 120.500 -0.150 0.000 2.236 74 R HA 0.009 4.349 4.340 0.000 0.000 0.208 74 R C 0.539 177.051 176.300 0.353 0.000 1.036 74 R CA 1.117 57.301 56.100 0.139 0.000 1.001 74 R CB 0.072 30.383 30.300 0.019 0.000 0.896 74 R HN 0.388 nan 8.270 nan 0.000 0.464 75 D N 1.567 122.061 120.400 0.158 0.000 2.137 75 D HA -0.110 4.530 4.640 0.000 0.000 0.202 75 D C 0.841 177.182 176.300 0.068 0.000 0.970 75 D CA 1.626 55.691 54.000 0.108 0.000 0.837 75 D CB 0.028 40.873 40.800 0.076 0.000 0.981 75 D HN 0.556 nan 8.370 nan 0.000 0.475 76 D N -2.471 117.987 120.400 0.095 0.000 2.539 76 D HA 0.168 4.808 4.640 0.000 0.000 0.232 76 D C 1.313 177.681 176.300 0.112 0.000 1.256 76 D CA 0.507 54.531 54.000 0.041 0.000 0.810 76 D CB 0.057 40.871 40.800 0.024 0.000 1.090 76 D HN 0.156 nan 8.370 nan 0.000 0.519 77 G N 0.793 109.773 108.800 0.300 0.000 2.155 77 G HA2 -0.363 3.597 3.960 0.000 0.000 0.257 77 G HA3 -0.363 3.597 3.960 0.000 0.000 0.257 77 G C 0.565 175.576 174.900 0.186 0.000 0.983 77 G CA 1.088 46.433 45.100 0.409 0.000 0.676 77 G HN 0.527 nan 8.290 nan 0.000 0.528 78 K N -1.485 118.986 120.400 0.118 0.000 4.487 78 K HA 0.323 4.644 4.320 0.000 0.000 0.281 78 K C 0.531 177.194 176.600 0.106 0.000 1.137 78 K CA -0.038 56.305 56.287 0.093 0.000 1.838 78 K CB 0.163 32.707 32.500 0.074 0.000 3.041 78 K HN -0.073 nan 8.250 nan 0.000 0.759 79 D N 1.045 121.510 120.400 0.108 0.000 2.369 79 D HA 0.101 4.741 4.640 0.000 0.000 0.211 79 D C -0.457 175.936 176.300 0.155 0.000 1.077 79 D CA 0.498 54.593 54.000 0.157 0.000 0.842 79 D CB 0.521 41.398 40.800 0.128 0.000 0.947 79 D HN 0.063 nan 8.370 nan 0.000 0.509 80 K N 0.639 121.096 120.400 0.095 0.000 2.156 80 K HA 0.524 4.844 4.320 0.000 0.000 0.271 80 K C 0.538 177.195 176.600 0.095 0.000 0.995 80 K CA -0.269 56.080 56.287 0.103 0.000 0.890 80 K CB 1.933 34.475 32.500 0.070 0.000 1.073 80 K HN 0.067 nan 8.250 nan 0.000 0.454 81 G N 1.989 110.920 108.800 0.220 0.000 2.685 81 G HA2 -0.198 3.763 3.960 0.000 0.000 0.387 81 G HA3 -0.198 3.763 3.960 0.000 0.000 0.387 81 G C -0.931 174.035 174.900 0.109 0.000 1.324 81 G CA -0.899 44.342 45.100 0.235 0.000 0.878 81 G HN 0.605 nan 8.290 nan 0.000 0.527 82 E N 0.034 120.154 120.200 -0.132 0.000 2.390 82 E HA 0.473 4.823 4.350 0.000 0.000 0.261 82 E C -0.155 176.319 176.600 -0.210 0.000 1.076 82 E CA -0.051 56.164 56.400 -0.308 0.000 0.905 82 E CB 0.463 29.951 29.700 -0.354 0.000 0.984 82 E HN 0.517 nan 8.360 nan 0.000 0.427 83 H N -0.599 118.346 119.070 -0.208 0.000 2.616 83 H HA 0.263 4.819 4.556 0.000 0.000 0.353 83 H C -0.576 174.670 175.328 -0.137 0.000 1.170 83 H CA -0.724 55.232 56.048 -0.153 0.000 1.212 83 H CB 1.681 31.348 29.762 -0.158 0.000 1.653 83 H HN 0.220 nan 8.280 nan 0.000 0.537 84 S N 1.054 116.750 115.700 -0.006 0.000 2.694 84 S HA 0.428 4.898 4.470 0.000 0.000 0.211 84 S C 0.085 174.694 174.600 0.015 0.000 1.328 84 S CA -0.562 57.628 58.200 -0.016 0.000 1.236 84 S CB -0.356 62.804 63.200 -0.067 0.000 1.121 84 S HN 0.750 nan 8.310 nan 0.000 0.517 85 A N 1.732 124.568 122.820 0.027 0.000 2.462 85 A HA 0.538 4.858 4.320 0.000 0.000 0.243 85 A C 0.034 177.625 177.584 0.011 0.000 1.076 85 A CA -0.114 51.910 52.037 -0.022 0.000 0.773 85 A CB -0.021 18.868 19.000 -0.186 0.000 1.010 85 A HN 0.636 nan 8.150 nan 0.000 0.493 86 I N 2.033 122.585 120.570 -0.032 0.000 2.354 86 I HA 0.337 4.507 4.170 0.000 0.000 0.292 86 I C -0.893 175.148 176.117 -0.127 0.000 0.989 86 I CA -0.107 61.165 61.300 -0.046 0.000 1.188 86 I CB 1.107 39.099 38.000 -0.014 0.000 1.342 86 I HN 0.519 nan 8.210 nan 0.000 0.457 87 F N 6.420 126.129 119.950 -0.401 0.000 2.425 87 F HA 0.558 5.086 4.527 0.000 0.000 0.331 87 F C -0.174 175.581 175.800 -0.076 0.000 1.085 87 F CA -0.391 57.414 58.000 -0.325 0.000 1.028 87 F CB 1.335 39.786 39.000 -0.916 0.000 1.177 87 F HN 0.325 nan 8.300 nan 0.000 0.487 88 Y N -0.773 119.656 120.300 0.214 0.000 2.609 88 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 88 Y C -1.081 174.922 175.900 0.172 0.000 1.129 88 Y CA -2.036 56.158 58.100 0.156 0.000 1.040 88 Y CB 0.965 39.332 38.460 -0.155 0.000 1.310 88 Y HN 0.424 nan 8.280 nan 0.000 0.460 89 R N 1.495 122.051 120.500 0.094 0.000 2.316 89 R HA 0.183 4.523 4.340 0.000 0.000 0.314 89 R C 0.761 177.073 176.300 0.019 0.000 1.069 89 R CA 0.571 56.512 56.100 -0.264 0.000 0.959 89 R CB 1.003 31.181 30.300 -0.203 0.000 0.987 89 R HN 1.033 nan 8.270 nan 0.000 0.446 90 T N -1.739 112.729 114.554 -0.144 0.000 2.995 90 T HA -0.141 4.209 4.350 0.000 0.000 0.269 90 T C 1.242 175.973 174.700 0.051 0.000 1.091 90 T CA 1.198 63.309 62.100 0.018 0.000 1.128 90 T CB -0.058 68.773 68.868 -0.062 0.000 0.891 90 T HN 0.622 nan 8.240 nan 0.000 0.492 91 D N 1.111 121.492 120.400 -0.031 0.000 2.363 91 D HA -0.014 4.626 4.640 0.000 0.000 0.220 91 D C 1.708 177.959 176.300 -0.081 0.000 0.994 91 D CA 0.625 54.600 54.000 -0.042 0.000 0.890 91 D CB -0.176 40.590 40.800 -0.056 0.000 0.906 91 D HN 0.413 nan 8.370 nan 0.000 0.530 92 K N -1.385 118.930 120.400 -0.141 0.000 2.365 92 K HA 0.201 4.521 4.320 0.000 0.000 0.195 92 K C -0.256 175.987 176.600 -0.595 0.000 1.079 92 K CA 0.204 56.221 56.287 -0.451 0.000 0.979 92 K CB 0.710 32.754 32.500 -0.759 0.000 0.929 92 K HN 0.049 nan 8.250 nan 0.000 0.523 93 F N 0.825 120.901 119.950 0.210 0.000 2.565 93 F HA 0.320 4.847 4.527 0.000 0.000 0.313 93 F C -0.243 175.681 175.800 0.205 0.000 1.091 93 F CA -1.388 56.753 58.000 0.234 0.000 0.915 93 F CB 1.538 40.706 39.000 0.279 0.000 1.208 93 F HN -0.250 nan 8.300 nan 0.000 0.453 94 D N 1.902 122.475 120.400 0.288 0.000 2.217 94 D HA 0.462 5.102 4.640 0.000 0.000 0.248 94 D C -0.346 175.933 176.300 -0.035 0.000 1.008 94 D CA -0.174 53.899 54.000 0.121 0.000 0.914 94 D CB 2.411 43.235 40.800 0.040 0.000 1.182 94 D HN 0.332 nan 8.370 nan 0.000 0.451 95 I N 1.905 122.355 120.570 -0.201 0.000 2.325 95 I HA 0.022 4.193 4.170 0.000 0.000 0.291 95 I C 1.447 177.335 176.117 -0.382 0.000 1.019 95 I CA -0.454 60.554 61.300 -0.487 0.000 1.302 95 I CB 1.675 39.346 38.000 -0.548 0.000 1.401 95 I HN 0.155 nan 8.210 nan 0.000 0.485 96 V N 4.869 124.499 119.914 -0.473 0.000 2.446 96 V HA 0.062 4.183 4.120 0.000 0.000 0.244 96 V C 0.735 176.608 176.094 -0.368 0.000 1.039 96 V CA 1.226 63.249 62.300 -0.460 0.000 1.045 96 V CB -0.280 31.035 31.823 -0.848 0.000 0.681 96 V HN 0.753 nan 8.190 nan 0.000 0.459 97 E N -0.382 119.598 120.200 -0.366 0.000 2.390 97 E HA 0.492 4.842 4.350 0.000 0.000 0.280 97 E C -1.495 174.844 176.600 -0.435 0.000 0.992 97 E CA -0.679 55.584 56.400 -0.228 0.000 0.790 97 E CB 2.409 32.144 29.700 0.058 0.000 1.248 97 E HN 0.457 nan 8.360 nan 0.000 0.447 98 K N 0.660 120.676 120.400 -0.640 0.000 2.536 98 K HA 0.882 5.202 4.320 0.000 0.000 0.269 98 K C -0.631 175.180 176.600 -1.314 0.000 0.965 98 K CA -0.915 54.698 56.287 -1.123 0.000 0.860 98 K CB 2.391 34.451 32.500 -0.734 0.000 1.423 98 K HN 0.539 nan 8.250 nan 0.000 0.438 99 G N 0.758 108.443 108.800 -1.858 0.000 2.554 99 G HA2 0.528 4.488 3.960 0.000 0.000 0.306 99 G HA3 0.528 4.488 3.960 0.000 0.000 0.306 99 G C -2.073 172.391 174.900 -0.726 0.000 1.320 99 G CA -0.727 43.770 45.100 -1.004 0.000 0.800 99 G HN 0.652 nan 8.290 nan 0.000 0.481 100 D N -1.141 119.215 120.400 -0.074 0.000 2.736 100 D HA 0.631 5.271 4.640 0.000 0.000 0.223 100 D C -1.072 175.333 176.300 0.176 0.000 1.231 100 D CA -0.365 53.588 54.000 -0.078 0.000 0.818 100 D CB 2.239 42.831 40.800 -0.347 0.000 1.587 100 D HN 0.604 nan 8.370 nan 0.000 0.463 101 F N -1.531 118.427 119.950 0.013 0.000 2.601 101 F HA 0.638 5.165 4.527 0.000 0.000 0.309 101 F C -1.092 174.678 175.800 -0.049 0.000 1.089 101 F CA -1.254 56.806 58.000 0.101 0.000 0.940 101 F CB 1.138 40.281 39.000 0.238 0.000 1.273 101 F HN 0.211 nan 8.300 nan 0.000 0.450 102 W N 3.340 124.784 121.300 0.241 0.000 2.251 102 W HA 0.428 5.088 4.660 0.000 0.000 0.329 102 W C -0.396 176.272 176.519 0.247 0.000 1.234 102 W CA -0.825 56.603 57.345 0.139 0.000 1.228 102 W CB 1.648 31.154 29.460 0.077 0.000 1.135 102 W HN 0.475 nan 8.180 nan 0.000 0.576 103 L N 4.484 125.930 121.223 0.370 0.000 2.387 103 L HA 0.094 4.435 4.340 0.000 0.000 0.267 103 L C 0.452 177.586 176.870 0.440 0.000 1.197 103 L CA 0.285 55.388 54.840 0.438 0.000 1.070 103 L CB -0.852 41.411 42.059 0.341 0.000 1.349 103 L HN 0.299 nan 8.230 nan 0.000 0.422 104 S N -0.694 115.151 115.700 0.242 0.000 2.672 104 S HA 0.320 4.790 4.470 0.000 0.000 0.271 104 S C 0.313 174.574 174.600 -0.566 0.000 1.171 104 S CA -0.878 57.086 58.200 -0.394 0.000 0.817 104 S CB 1.390 64.479 63.200 -0.184 0.000 1.150 104 S HN 0.307 nan 8.310 nan 0.000 0.478 105 E N 1.173 120.863 120.200 -0.850 0.000 2.338 105 E HA 0.072 4.422 4.350 0.000 0.000 0.197 105 E C 0.568 177.067 176.600 -0.168 0.000 1.007 105 E CA 1.373 57.506 56.400 -0.446 0.000 0.849 105 E CB -0.134 29.293 29.700 -0.455 0.000 0.774 105 E HN 0.759 nan 8.360 nan 0.000 0.506 106 T N -2.679 111.793 114.554 -0.136 0.000 3.327 106 T HA 0.321 4.671 4.350 0.000 0.000 0.373 106 T C -2.519 172.219 174.700 0.063 0.000 1.589 106 T CA -2.028 60.048 62.100 -0.040 0.000 1.497 106 T CB 1.232 70.052 68.868 -0.079 0.000 1.032 106 T HN -0.221 nan 8.240 nan 0.000 0.640 107 P HA 0.037 nan 4.420 nan 0.000 0.226 107 P C 0.891 178.467 177.300 0.460 0.000 1.153 107 P CA 0.607 63.921 63.100 0.356 0.000 0.777 107 P CB 0.160 32.060 31.700 0.333 0.000 0.794 108 D N -0.813 119.755 120.400 0.279 0.000 2.355 108 D HA 0.010 4.650 4.640 0.000 0.000 0.218 108 D C 0.427 176.814 176.300 0.145 0.000 1.004 108 D CA 0.438 54.607 54.000 0.282 0.000 0.880 108 D CB 0.300 41.197 40.800 0.162 0.000 0.911 108 D HN 0.069 nan 8.370 nan 0.000 0.528 109 V N -2.462 117.415 119.914 -0.061 0.000 2.823 109 V HA 0.614 4.734 4.120 0.000 0.000 0.312 109 V C -2.922 172.569 176.094 -1.006 0.000 1.072 109 V CA -2.630 59.408 62.300 -0.436 0.000 0.937 109 V CB 2.192 33.857 31.823 -0.263 0.000 1.013 109 V HN -0.311 nan 8.190 nan 0.000 0.430 110 P HA 0.289 nan 4.420 nan 0.000 0.260 110 P C -0.426 176.420 177.300 -0.756 0.000 1.207 110 P CA 0.700 62.783 63.100 -1.695 0.000 0.780 110 P CB 0.266 31.430 31.700 -0.893 0.000 0.789 111 S N 2.025 117.399 115.700 -0.543 0.000 2.552 111 S HA 0.469 4.939 4.470 0.000 0.000 0.272 111 S C -0.979 173.583 174.600 -0.065 0.000 1.150 111 S CA -1.239 56.825 58.200 -0.227 0.000 0.849 111 S CB 1.315 64.391 63.200 -0.206 0.000 1.113 111 S HN 0.101 nan 8.310 nan 0.000 0.458 112 K N 0.521 120.891 120.400 -0.050 0.000 2.185 112 K HA 0.594 4.914 4.320 0.000 0.000 0.271 112 K C 0.395 176.967 176.600 -0.047 0.000 1.013 112 K CA -0.340 55.948 56.287 0.001 0.000 0.943 112 K CB 0.802 33.302 32.500 -0.000 0.000 0.998 112 K HN 0.783 nan 8.250 nan 0.000 0.468 113 G N 1.428 110.239 108.800 0.019 0.000 2.416 113 G HA2 0.270 4.230 3.960 0.000 0.000 0.329 113 G HA3 0.270 4.230 3.960 0.000 0.000 0.329 113 G C -0.230 174.751 174.900 0.135 0.000 1.173 113 G CA -0.622 44.406 45.100 -0.120 0.000 0.929 113 G HN 0.725 nan 8.290 nan 0.000 0.475 114 W N 0.551 121.875 121.300 0.040 0.000 2.350 114 W HA -0.296 4.364 4.660 0.000 0.000 0.302 114 W C 1.333 177.863 176.519 0.018 0.000 1.425 114 W CA 2.061 59.424 57.345 0.029 0.000 1.371 114 W CB -1.111 28.370 29.460 0.036 0.000 0.895 114 W HN 0.713 nan 8.180 nan 0.000 0.511 115 D N 0.945 121.527 120.400 0.303 0.000 2.388 115 D HA 0.462 5.102 4.640 0.000 0.000 0.221 115 D C 0.400 176.759 176.300 0.098 0.000 1.133 115 D CA 0.656 54.745 54.000 0.147 0.000 0.831 115 D CB -0.747 40.120 40.800 0.112 0.000 0.962 115 D HN 0.366 nan 8.370 nan 0.000 0.502 116 A N 0.358 123.254 122.820 0.127 0.000 2.332 116 A HA 0.439 4.759 4.320 0.000 0.000 0.258 116 A C 1.419 179.021 177.584 0.030 0.000 1.087 116 A CA -0.122 51.960 52.037 0.075 0.000 0.802 116 A CB 0.902 19.979 19.000 0.127 0.000 1.042 116 A HN 0.267 nan 8.150 nan 0.000 0.489 117 V N -1.279 118.630 119.914 -0.009 0.000 3.125 117 V HA 0.340 4.460 4.120 0.000 0.000 0.249 117 V C 0.205 176.321 176.094 0.037 0.000 1.113 117 V CA 0.337 62.637 62.300 -0.000 0.000 1.106 117 V CB -0.767 31.035 31.823 -0.034 0.000 0.768 117 V HN 0.453 nan 8.190 nan 0.000 0.468 118 L N 1.385 122.641 121.223 0.055 0.000 2.341 118 L HA 0.716 5.056 4.340 0.000 0.000 0.267 118 L C -2.606 174.306 176.870 0.070 0.000 1.009 118 L CA -2.316 52.560 54.840 0.059 0.000 0.819 118 L CB 1.956 44.052 42.059 0.061 0.000 1.323 118 L HN -0.044 nan 8.230 nan 0.000 0.425 119 P HA 0.216 nan 4.420 nan 0.000 0.269 119 P C -1.055 176.344 177.300 0.164 0.000 1.209 119 P CA -0.364 62.830 63.100 0.157 0.000 0.776 119 P CB 0.722 32.523 31.700 0.169 0.000 0.876 120 R N 2.297 122.925 120.500 0.213 0.000 2.621 120 R HA 0.597 4.937 4.340 0.000 0.000 0.284 120 R C -0.534 175.754 176.300 -0.020 0.000 0.998 120 R CA -0.895 55.245 56.100 0.066 0.000 0.895 120 R CB 2.165 32.498 30.300 0.056 0.000 1.195 120 R HN 0.577 nan 8.270 nan 0.000 0.450 121 I N 1.139 121.577 120.570 -0.219 0.000 2.569 121 I HA 0.384 4.554 4.170 0.000 0.000 0.296 121 I C -0.777 175.093 176.117 -0.412 0.000 1.028 121 I CA -0.824 60.157 61.300 -0.532 0.000 1.082 121 I CB 1.872 39.414 38.000 -0.763 0.000 1.264 121 I HN 0.650 nan 8.210 nan 0.000 0.429 122 C N 6.107 125.055 119.300 -0.587 0.000 2.298 122 C HA 0.705 5.165 4.460 0.000 0.000 0.323 122 C C -0.040 174.672 174.990 -0.463 0.000 1.284 122 C CA -0.114 58.585 59.018 -0.532 0.000 1.577 122 C CB 0.260 27.505 27.740 -0.825 0.000 2.249 122 C HN 0.805 nan 8.230 nan 0.000 0.497 123 S N 6.085 121.678 115.700 -0.178 0.000 2.549 123 S HA 0.862 5.332 4.470 0.000 0.000 0.297 123 S C -0.891 173.761 174.600 0.087 0.000 1.115 123 S CA -0.473 57.658 58.200 -0.114 0.000 1.059 123 S CB 0.930 64.048 63.200 -0.138 0.000 1.046 123 S HN 0.911 nan 8.310 nan 0.000 0.506 124 W N 0.109 121.346 121.300 -0.105 0.000 3.075 124 W HA 0.771 5.431 4.660 0.000 0.000 0.334 124 W C -0.883 175.511 176.519 -0.210 0.000 1.243 124 W CA -1.289 55.937 57.345 -0.199 0.000 1.170 124 W CB 1.159 30.302 29.460 -0.528 0.000 1.452 124 W HN 0.869 nan 8.180 nan 0.000 0.572 125 G N 0.426 109.235 108.800 0.016 0.000 2.682 125 G HA2 0.415 4.375 3.960 0.000 0.000 0.300 125 G HA3 0.415 4.375 3.960 0.000 0.000 0.300 125 G C -2.243 172.562 174.900 -0.157 0.000 1.391 125 G CA -0.998 43.860 45.100 -0.404 0.000 0.990 125 G HN 0.852 nan 8.290 nan 0.000 0.501 126 H N 1.739 120.617 119.070 -0.320 0.000 2.761 126 H HA 0.537 5.093 4.556 0.000 0.000 0.284 126 H C -0.812 174.134 175.328 -0.637 0.000 1.105 126 H CA -0.627 55.246 56.048 -0.292 0.000 1.352 126 H CB 0.372 30.093 29.762 -0.068 0.000 1.423 126 H HN 0.216 nan 8.280 nan 0.000 0.464 127 F N 3.492 123.198 119.950 -0.407 0.000 2.440 127 F HA 0.348 4.875 4.527 0.000 0.000 0.328 127 F C 0.143 175.722 175.800 -0.369 0.000 1.070 127 F CA -0.771 56.887 58.000 -0.570 0.000 1.011 127 F CB 1.617 40.000 39.000 -1.028 0.000 1.226 127 F HN 0.416 nan 8.300 nan 0.000 0.491 128 K N 1.734 122.184 120.400 0.082 0.000 2.507 128 K HA 0.496 4.816 4.320 0.000 0.000 0.252 128 K C -1.598 175.203 176.600 0.335 0.000 0.943 128 K CA -0.561 55.819 56.287 0.155 0.000 0.808 128 K CB 1.155 33.689 32.500 0.056 0.000 1.142 128 K HN 0.744 nan 8.250 nan 0.000 0.426 129 C N 4.619 124.171 119.300 0.421 0.000 2.629 129 C HA 0.113 4.573 4.460 0.000 0.000 0.410 129 C C 1.611 176.701 174.990 0.167 0.000 1.339 129 C CA -0.388 58.834 59.018 0.342 0.000 1.810 129 C CB -0.117 27.879 27.740 0.427 0.000 2.549 129 C HN 0.917 nan 8.230 nan 0.000 0.589 130 K N 1.520 121.952 120.400 0.054 0.000 2.148 130 K HA -0.147 4.173 4.320 0.000 0.000 0.204 130 K C 1.493 178.117 176.600 0.040 0.000 1.050 130 K CA 1.894 58.203 56.287 0.038 0.000 0.942 130 K CB 0.032 32.530 32.500 -0.003 0.000 0.724 130 K HN 0.818 nan 8.250 nan 0.000 0.446 131 D N -0.236 120.185 120.400 0.033 0.000 2.110 131 D HA -0.133 4.507 4.640 0.000 0.000 0.202 131 D C 1.842 178.192 176.300 0.083 0.000 0.975 131 D CA 1.833 55.860 54.000 0.044 0.000 0.839 131 D CB -0.821 39.996 40.800 0.029 0.000 0.996 131 D HN 0.174 nan 8.370 nan 0.000 0.464 132 T N -4.745 109.893 114.554 0.139 0.000 3.037 132 T HA 0.406 4.756 4.350 0.000 0.000 0.251 132 T C 1.809 176.641 174.700 0.221 0.000 1.079 132 T CA 0.612 62.819 62.100 0.177 0.000 1.067 132 T CB 0.130 69.135 68.868 0.228 0.000 0.948 132 T HN 0.471 nan 8.240 nan 0.000 0.496 133 G N 1.286 110.221 108.800 0.226 0.000 2.179 133 G HA2 -0.264 3.697 3.960 0.000 0.000 0.260 133 G HA3 -0.264 3.697 3.960 0.000 0.000 0.260 133 G C -0.096 174.996 174.900 0.319 0.000 0.977 133 G CA 0.004 45.242 45.100 0.230 0.000 0.641 133 G HN 0.703 nan 8.290 nan 0.000 0.533 134 F N 2.771 122.862 119.950 0.235 0.000 2.602 134 F HA 0.457 4.984 4.527 0.000 0.000 0.385 134 F C 0.555 176.542 175.800 0.311 0.000 1.063 134 F CA -0.278 57.865 58.000 0.238 0.000 1.233 134 F CB 0.379 39.517 39.000 0.230 0.000 1.067 134 F HN 0.310 nan 8.300 nan 0.000 0.564 135 E N 6.953 126.978 120.200 -0.292 0.000 2.191 135 E HA 0.523 4.874 4.350 0.000 0.000 0.274 135 E C -1.230 175.003 176.600 -0.611 0.000 0.948 135 E CA -0.659 55.566 56.400 -0.291 0.000 0.802 135 E CB 1.854 31.578 29.700 0.039 0.000 1.137 135 E HN 0.529 nan 8.360 nan 0.000 0.397 136 F N -0.479 119.185 119.950 -0.476 0.000 2.713 136 F HA 0.523 5.050 4.527 0.000 0.000 0.311 136 F C -1.859 173.910 175.800 -0.052 0.000 1.141 136 F CA -1.334 56.461 58.000 -0.342 0.000 0.939 136 F CB 0.843 39.676 39.000 -0.280 0.000 1.325 136 F HN 0.187 nan 8.300 nan 0.000 0.453 137 L N 2.277 123.584 121.223 0.140 0.000 2.322 137 L HA 0.537 4.877 4.340 0.000 0.000 0.279 137 L C -1.342 175.776 176.870 0.414 0.000 1.036 137 L CA -0.732 54.180 54.840 0.121 0.000 0.807 137 L CB 1.721 43.838 42.059 0.096 0.000 1.226 137 L HN 0.684 nan 8.230 nan 0.000 0.433 138 F N 2.918 122.970 119.950 0.169 0.000 2.499 138 F HA 0.560 5.087 4.527 0.000 0.000 0.333 138 F C -0.986 174.881 175.800 0.112 0.000 1.138 138 F CA -0.590 57.570 58.000 0.267 0.000 0.945 138 F CB 1.000 40.165 39.000 0.275 0.000 1.181 138 F HN 0.092 nan 8.300 nan 0.000 0.435 139 F N 3.844 123.907 119.950 0.189 0.000 2.492 139 F HA 0.488 5.015 4.527 0.000 0.000 0.327 139 F C -0.208 175.675 175.800 0.138 0.000 1.079 139 F CA -0.831 57.318 58.000 0.248 0.000 0.967 139 F CB 1.865 40.978 39.000 0.189 0.000 1.169 139 F HN 0.455 nan 8.300 nan 0.000 0.472 140 N N 2.194 121.094 118.700 0.334 0.000 2.324 140 N HA 0.729 5.469 4.740 0.000 0.000 0.285 140 N C -1.932 173.607 175.510 0.049 0.000 1.076 140 N CA -0.555 52.608 53.050 0.189 0.000 0.864 140 N CB 1.675 40.316 38.487 0.258 0.000 1.632 140 N HN 0.527 nan 8.380 nan 0.000 0.478 141 L N -0.395 120.790 121.223 -0.065 0.000 2.630 141 L HA 0.733 5.073 4.340 0.000 0.000 0.258 141 L C -0.955 175.807 176.870 -0.180 0.000 1.072 141 L CA -0.732 54.029 54.840 -0.133 0.000 0.885 141 L CB 1.556 43.535 42.059 -0.134 0.000 1.502 141 L HN 0.769 nan 8.230 nan 0.000 0.406 145 H N 2.746 121.812 119.070 -0.006 0.000 2.525 145 H HA 0.135 4.691 4.556 0.000 0.000 0.275 145 H C 1.126 176.461 175.328 0.010 0.000 0.984 145 H CA 0.441 56.488 56.048 -0.002 0.000 1.264 145 H CB 0.286 30.038 29.762 -0.016 0.000 1.432 145 H HN 0.307 nan 8.280 nan 0.000 0.549 146 I N 1.310 121.621 120.570 -0.431 0.000 2.810 146 I HA 0.136 4.306 4.170 0.000 0.000 0.262 146 I C 1.480 177.538 176.117 -0.099 0.000 1.131 146 I CA 0.674 61.802 61.300 -0.286 0.000 1.453 146 I CB -0.969 36.813 38.000 -0.362 0.000 1.161 146 I HN 0.220 nan 8.210 nan 0.000 0.444 147 G N 2.245 111.011 108.800 -0.056 0.000 2.508 147 G HA2 0.058 4.018 3.960 0.000 0.000 0.301 147 G HA3 0.058 4.018 3.960 0.000 0.000 0.301 147 G C 1.055 175.977 174.900 0.036 0.000 0.965 147 G CA -0.213 44.900 45.100 0.021 0.000 1.339 147 G HN 0.246 nan 8.290 nan 0.000 0.455 148 K N 2.593 123.012 120.400 0.030 0.000 2.025 148 K HA -0.106 4.214 4.320 0.000 0.000 0.207 148 K C 2.274 178.875 176.600 0.001 0.000 1.049 148 K CA 1.327 57.634 56.287 0.034 0.000 0.933 148 K CB -0.037 32.489 32.500 0.044 0.000 0.714 148 K HN 0.440 nan 8.250 nan 0.000 0.438 149 K N 0.174 120.570 120.400 -0.006 0.000 2.063 149 K HA -0.145 4.175 4.320 0.000 0.000 0.208 149 K C 1.940 178.426 176.600 -0.191 0.000 1.048 149 K CA 1.306 57.545 56.287 -0.079 0.000 0.928 149 K CB -0.201 32.282 32.500 -0.028 0.000 0.713 149 K HN 0.239 nan 8.250 nan 0.000 0.442 150 A N 1.504 124.309 122.820 -0.025 0.000 1.902 150 A HA -0.172 4.149 4.320 0.000 0.000 0.217 150 A C 2.079 179.622 177.584 -0.068 0.000 1.181 150 A CA 1.494 53.557 52.037 0.043 0.000 0.623 150 A CB -0.479 18.700 19.000 0.299 0.000 0.818 150 A HN 0.346 nan 8.150 nan 0.000 0.443 151 R N -0.704 119.790 120.500 -0.010 0.000 2.081 151 R HA -0.093 4.247 4.340 0.000 0.000 0.235 151 R C 2.068 178.309 176.300 -0.097 0.000 1.131 151 R CA 1.536 57.646 56.100 0.016 0.000 0.960 151 R CB -0.626 29.721 30.300 0.078 0.000 0.856 151 R HN 0.416 nan 8.270 nan 0.000 0.436 152 V N 1.455 121.278 119.914 -0.152 0.000 2.307 152 V HA -0.203 3.917 4.120 0.000 0.000 0.245 152 V C 2.264 178.203 176.094 -0.259 0.000 1.045 152 V CA 1.697 63.877 62.300 -0.201 0.000 1.024 152 V CB -0.425 31.335 31.823 -0.104 0.000 0.651 152 V HN 0.273 nan 8.190 nan 0.000 0.449 153 E N 0.344 120.280 120.200 -0.440 0.000 2.118 153 E HA -0.176 4.174 4.350 0.000 0.000 0.195 153 E C 2.467 178.816 176.600 -0.419 0.000 0.992 153 E CA 1.604 57.612 56.400 -0.654 0.000 0.804 153 E CB -0.416 28.157 29.700 -1.879 0.000 0.741 153 E HN 0.554 nan 8.360 nan 0.000 0.458 154 S N 0.968 116.479 115.700 -0.316 0.000 2.370 154 S HA -0.173 4.297 4.470 0.000 0.000 0.226 154 S C 2.114 176.680 174.600 -0.057 0.000 1.033 154 S CA 1.163 59.365 58.200 0.003 0.000 1.011 154 S CB -0.229 63.049 63.200 0.130 0.000 0.852 154 S HN 0.429 nan 8.310 nan 0.000 0.457 155 A N 0.815 123.425 122.820 -0.350 0.000 1.908 155 A HA -0.082 4.238 4.320 0.000 0.000 0.218 155 A C 1.832 178.970 177.584 -0.745 0.000 1.181 155 A CA 1.541 53.020 52.037 -0.931 0.000 0.627 155 A CB -0.850 17.095 19.000 -1.759 0.000 0.818 155 A HN 0.487 nan 8.150 nan 0.000 0.445 156 F N -0.910 118.834 119.950 -0.344 0.000 2.259 156 F HA -0.004 4.524 4.527 0.000 0.000 0.298 156 F C 1.969 177.689 175.800 -0.132 0.000 1.088 156 F CA 0.951 58.808 58.000 -0.238 0.000 1.358 156 F CB -0.502 38.366 39.000 -0.219 0.000 1.040 156 F HN 0.270 nan 8.300 nan 0.000 0.505 157 L N -0.239 121.035 121.223 0.085 0.000 2.046 157 L HA -0.117 4.223 4.340 0.000 0.000 0.208 157 L C 2.124 179.000 176.870 0.010 0.000 1.077 157 L CA 1.517 56.412 54.840 0.092 0.000 0.747 157 L CB -0.887 41.313 42.059 0.235 0.000 0.896 157 L HN -0.028 nan 8.230 nan 0.000 0.432 158 V N -0.184 119.775 119.914 0.074 0.000 2.343 158 V HA -0.330 3.790 4.120 0.000 0.000 0.247 158 V C 2.609 178.599 176.094 -0.174 0.000 1.051 158 V CA 2.140 64.460 62.300 0.032 0.000 1.036 158 V CB -0.696 31.230 31.823 0.173 0.000 0.654 158 V HN 0.579 nan 8.190 nan 0.000 0.451 159 Q N -0.752 118.977 119.800 -0.118 0.000 2.170 159 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 159 Q C 2.337 178.275 176.000 -0.104 0.000 0.976 159 Q CA 1.306 57.038 55.803 -0.119 0.000 0.858 159 Q CB -0.149 28.541 28.738 -0.081 0.000 0.907 159 Q HN 0.594 nan 8.270 nan 0.000 0.433 160 E N 0.794 120.945 120.200 -0.082 0.000 2.077 160 E HA -0.072 4.278 4.350 0.000 0.000 0.193 160 E C 0.619 177.128 176.600 -0.151 0.000 0.989 160 E CA 0.813 57.160 56.400 -0.089 0.000 0.800 160 E CB 0.067 29.730 29.700 -0.062 0.000 0.746 160 E HN 0.189 nan 8.360 nan 0.000 0.452 164 E N 1.986 122.135 120.200 -0.085 0.000 2.085 164 E HA -0.122 4.229 4.350 0.000 0.000 0.194 164 E C 1.420 177.956 176.600 -0.107 0.000 0.994 164 E CA 1.232 57.577 56.400 -0.092 0.000 0.801 164 E CB 0.055 29.682 29.700 -0.121 0.000 0.743 164 E HN 0.228 nan 8.360 nan 0.000 0.453 165 L N 0.084 121.208 121.223 -0.165 0.000 2.610 165 L HA 0.092 4.432 4.340 0.000 0.000 0.232 165 L C 2.235 179.012 176.870 -0.154 0.000 1.149 165 L CA 0.326 55.019 54.840 -0.246 0.000 0.872 165 L CB -0.079 41.638 42.059 -0.571 0.000 0.992 165 L HN 0.239 nan 8.230 nan 0.000 0.447 166 G N -0.453 108.289 108.800 -0.096 0.000 2.534 166 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 166 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 166 G C 0.767 175.651 174.900 -0.026 0.000 1.128 166 G CA -0.296 44.760 45.100 -0.074 0.000 0.784 166 G HN 0.329 nan 8.290 nan 0.000 0.542 167 R N -0.929 119.561 120.500 -0.016 0.000 3.333 167 R HA -0.202 4.138 4.340 0.000 0.000 0.256 167 R C 1.471 177.782 176.300 0.018 0.000 1.010 167 R CA 1.079 57.186 56.100 0.013 0.000 0.680 167 R CB -2.471 27.856 30.300 0.045 0.000 1.102 167 R HN 1.381 nan 8.270 nan 0.000 0.440 168 G N -1.452 107.354 108.800 0.010 0.000 2.213 168 G HA2 -0.338 3.622 3.960 0.000 0.000 0.236 168 G HA3 -0.338 3.622 3.960 0.000 0.000 0.236 168 G C 0.172 175.086 174.900 0.023 0.000 0.991 168 G CA 0.618 45.728 45.100 0.017 0.000 0.629 168 G HN 0.420 nan 8.290 nan 0.000 0.517 169 K N 0.037 120.450 120.400 0.022 0.000 2.185 169 K HA 0.418 4.738 4.320 0.000 0.000 0.240 169 K C -0.177 176.438 176.600 0.025 0.000 0.983 169 K CA -0.727 55.578 56.287 0.030 0.000 0.873 169 K CB 1.115 33.636 32.500 0.035 0.000 1.118 169 K HN 0.098 nan 8.250 nan 0.000 0.441 170 N N 2.595 121.325 118.700 0.049 0.000 3.322 170 N HA 0.112 4.852 4.740 0.000 0.000 0.290 170 N C -0.876 174.668 175.510 0.057 0.000 1.297 170 N CA -0.166 52.925 53.050 0.068 0.000 1.167 170 N CB 0.122 38.677 38.487 0.114 0.000 1.434 170 N HN 0.330 nan 8.380 nan 0.000 0.526 171 L N 2.553 123.778 121.223 0.004 0.000 2.410 171 L HA 0.298 4.638 4.340 0.000 0.000 0.273 171 L C -1.851 175.037 176.870 0.029 0.000 1.152 171 L CA -1.597 53.217 54.840 -0.043 0.000 0.855 171 L CB 0.461 42.420 42.059 -0.167 0.000 1.129 171 L HN 0.225 nan 8.230 nan 0.000 0.463 172 P HA 0.231 nan 4.420 nan 0.000 0.272 172 P C -0.992 176.500 177.300 0.320 0.000 1.223 172 P CA -0.281 62.891 63.100 0.120 0.000 0.784 172 P CB 0.960 32.565 31.700 -0.158 0.000 0.923 173 A N 2.461 125.547 122.820 0.442 0.000 2.413 173 A HA 0.788 5.108 4.320 0.000 0.000 0.307 173 A C -0.915 176.911 177.584 0.403 0.000 1.087 173 A CA -0.727 51.582 52.037 0.454 0.000 0.750 173 A CB 0.957 20.180 19.000 0.371 0.000 1.296 173 A HN 0.452 nan 8.150 nan 0.000 0.423 174 I N 1.451 122.172 120.570 0.252 0.000 2.498 174 I HA 0.431 4.601 4.170 0.000 0.000 0.290 174 I C -1.254 174.777 176.117 -0.142 0.000 1.032 174 I CA -0.722 60.525 61.300 -0.088 0.000 1.073 174 I CB 1.989 39.783 38.000 -0.343 0.000 1.251 174 I HN 0.541 nan 8.210 nan 0.000 0.426 175 L N 7.104 128.269 121.223 -0.097 0.000 2.372 175 L HA 0.637 4.977 4.340 0.000 0.000 0.274 175 L C -0.071 176.808 176.870 0.015 0.000 0.988 175 L CA 0.193 55.041 54.840 0.013 0.000 0.833 175 L CB 1.644 43.756 42.059 0.089 0.000 1.236 175 L HN 0.736 nan 8.230 nan 0.000 0.410 176 T N 1.366 115.913 114.554 -0.011 0.000 2.949 176 T HA 1.039 5.389 4.350 0.000 0.000 0.287 176 T C 0.022 174.806 174.700 0.141 0.000 1.034 176 T CA -0.358 61.797 62.100 0.092 0.000 1.018 176 T CB 1.869 70.785 68.868 0.081 0.000 1.135 176 T HN 1.243 nan 8.240 nan 0.000 0.532 177 G N -0.048 108.821 108.800 0.115 0.000 2.336 177 G HA2 0.365 4.325 3.960 0.000 0.000 0.300 177 G HA3 0.365 4.325 3.960 0.000 0.000 0.300 177 G C -2.144 172.607 174.900 -0.248 0.000 1.375 177 G CA -0.774 44.186 45.100 -0.233 0.000 0.885 177 G HN 0.856 nan 8.290 nan 0.000 0.599 178 D N -0.280 119.860 120.400 -0.433 0.000 2.359 178 D HA 0.527 5.167 4.640 0.000 0.000 0.230 178 D C 0.219 176.347 176.300 -0.287 0.000 1.118 178 D CA -0.717 53.071 54.000 -0.353 0.000 0.844 178 D CB 0.679 41.051 40.800 -0.714 0.000 1.059 178 D HN 0.128 nan 8.370 nan 0.000 0.493 179 F N 2.728 122.694 119.950 0.027 0.000 2.727 179 F HA 0.203 4.730 4.527 0.000 0.000 0.302 179 F C 1.840 177.703 175.800 0.105 0.000 1.097 179 F CA -0.251 57.838 58.000 0.149 0.000 1.330 179 F CB -0.395 38.790 39.000 0.308 0.000 1.084 179 F HN 0.474 nan 8.300 nan 0.000 0.578 180 N N -1.174 117.619 118.700 0.155 0.000 2.624 180 N HA -0.232 4.508 4.740 0.000 0.000 0.222 180 N C -0.064 175.431 175.510 -0.025 0.000 0.908 180 N CA 1.367 54.456 53.050 0.065 0.000 1.919 180 N CB -0.654 37.905 38.487 0.120 0.000 0.893 180 N HN 0.128 nan 8.380 nan 0.000 0.549 181 V N -1.060 118.840 119.914 -0.024 0.000 2.960 181 V HA 0.705 4.825 4.120 0.000 0.000 0.315 181 V C -0.001 176.037 176.094 -0.094 0.000 1.087 181 V CA -0.499 61.645 62.300 -0.259 0.000 0.982 181 V CB 1.866 33.241 31.823 -0.747 0.000 1.039 181 V HN 0.248 nan 8.190 nan 0.000 0.437 182 D N 1.942 122.287 120.400 -0.091 0.000 2.478 182 D HA 0.137 4.777 4.640 0.000 0.000 0.269 182 D C 1.088 177.463 176.300 0.125 0.000 1.232 182 D CA 0.031 54.076 54.000 0.076 0.000 1.059 182 D CB 0.432 41.250 40.800 0.030 0.000 1.104 182 D HN 0.680 nan 8.370 nan 0.000 0.566 183 Q N -0.728 118.998 119.800 -0.123 0.000 2.488 183 Q HA -0.103 4.238 4.340 0.000 0.000 0.211 183 Q C 1.233 176.992 176.000 -0.401 0.000 0.967 183 Q CA 1.455 56.861 55.803 -0.662 0.000 0.926 183 Q CB -1.062 27.086 28.738 -0.984 0.000 0.992 183 Q HN 0.654 nan 8.270 nan 0.000 0.506 184 T N -2.534 111.965 114.554 -0.090 0.000 3.085 184 T HA 0.002 4.352 4.350 0.000 0.000 0.263 184 T C 0.675 175.333 174.700 -0.070 0.000 1.127 184 T CA 0.044 62.089 62.100 -0.092 0.000 1.103 184 T CB -0.280 68.510 68.868 -0.129 0.000 0.921 184 T HN 0.341 nan 8.240 nan 0.000 0.510 185 H N 0.970 120.049 119.070 0.015 0.000 2.505 185 H HA 0.218 4.774 4.556 0.000 0.000 0.355 185 H C 1.275 176.657 175.328 0.090 0.000 1.179 185 H CA -0.377 55.708 56.048 0.062 0.000 1.343 185 H CB 1.415 31.229 29.762 0.087 0.000 1.501 185 H HN 0.210 nan 8.280 nan 0.000 0.569 186 Q N 1.323 121.215 119.800 0.153 0.000 2.135 186 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 186 Q C 1.871 177.900 176.000 0.047 0.000 0.981 186 Q CA 2.093 57.943 55.803 0.079 0.000 0.856 186 Q CB 0.126 28.890 28.738 0.044 0.000 0.902 186 Q HN 0.719 nan 8.270 nan 0.000 0.425 187 S N -0.931 114.821 115.700 0.086 0.000 2.453 187 S HA -0.166 4.304 4.470 0.000 0.000 0.231 187 S C 1.693 176.318 174.600 0.041 0.000 1.005 187 S CA 0.722 58.916 58.200 -0.010 0.000 0.949 187 S CB -0.538 62.711 63.200 0.081 0.000 0.774 187 S HN 0.600 nan 8.310 nan 0.000 0.510 188 Y N 2.950 123.286 120.300 0.060 0.000 2.184 188 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 188 Y C 1.666 177.530 175.900 -0.060 0.000 1.129 188 Y CA 1.931 60.057 58.100 0.044 0.000 1.144 188 Y CB -0.507 37.979 38.460 0.043 0.000 0.995 188 Y HN 0.144 nan 8.280 nan 0.000 0.513 189 D N 0.494 120.944 120.400 0.085 0.000 2.182 189 D HA -0.202 4.438 4.640 0.000 0.000 0.201 189 D C 2.240 178.401 176.300 -0.232 0.000 0.986 189 D CA 1.378 55.355 54.000 -0.038 0.000 0.847 189 D CB -0.614 40.208 40.800 0.037 0.000 0.942 189 D HN 0.516 nan 8.370 nan 0.000 0.467 190 A N 0.068 122.672 122.820 -0.360 0.000 1.972 190 A HA -0.158 4.162 4.320 0.000 0.000 0.219 190 A C 1.910 178.963 177.584 -0.885 0.000 1.169 190 A CA 0.965 52.590 52.037 -0.687 0.000 0.635 190 A CB -0.797 17.599 19.000 -1.005 0.000 0.810 190 A HN 0.153 nan 8.150 nan 0.000 0.446 191 F N -0.621 118.901 119.950 -0.715 0.000 2.234 191 F HA -0.034 4.493 4.527 0.000 0.000 0.296 191 F C 2.238 177.661 175.800 -0.628 0.000 1.089 191 F CA 1.572 59.076 58.000 -0.827 0.000 1.343 191 F CB -0.044 38.092 39.000 -1.439 0.000 1.040 191 F HN 0.174 nan 8.300 nan 0.000 0.498 192 V N -3.827 115.853 119.914 -0.390 0.000 3.635 192 V HA 0.093 4.213 4.120 0.000 0.000 0.266 192 V C 1.970 177.974 176.094 -0.151 0.000 1.316 192 V CA 0.705 62.846 62.300 -0.265 0.000 1.060 192 V CB -0.360 31.288 31.823 -0.291 0.000 0.820 192 V HN 0.255 nan 8.190 nan 0.000 0.447 193 S N 0.853 116.473 115.700 -0.134 0.000 2.419 193 S HA -0.084 4.386 4.470 0.000 0.000 0.233 193 S C 1.630 176.203 174.600 -0.045 0.000 1.016 193 S CA 1.098 59.261 58.200 -0.062 0.000 0.974 193 S CB -0.437 62.740 63.200 -0.039 0.000 0.786 193 S HN 0.568 nan 8.310 nan 0.000 0.492 194 K N 0.696 121.065 120.400 -0.052 0.000 2.372 194 K HA 0.330 4.650 4.320 0.000 0.000 0.200 194 K C 1.261 177.834 176.600 -0.045 0.000 1.022 194 K CA 0.474 56.741 56.287 -0.034 0.000 1.125 194 K CB -0.158 32.335 32.500 -0.012 0.000 0.855 194 K HN 0.544 nan 8.250 nan 0.000 0.524 195 G N 1.264 110.027 108.800 -0.063 0.000 2.168 195 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 195 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 195 G C 0.996 175.858 174.900 -0.065 0.000 0.997 195 G CA 0.570 45.629 45.100 -0.069 0.000 0.708 195 G HN 0.164 nan 8.290 nan 0.000 0.520 196 V N -0.615 119.263 119.914 -0.060 0.000 2.427 196 V HA 0.149 4.269 4.120 0.000 0.000 0.248 196 V C 1.606 177.676 176.094 -0.039 0.000 1.051 196 V CA 2.094 64.368 62.300 -0.044 0.000 1.048 196 V CB -0.215 31.581 31.823 -0.046 0.000 0.666 196 V HN 0.449 nan 8.190 nan 0.000 0.456 197 L N -1.897 119.285 121.223 -0.067 0.000 2.350 197 L HA 0.544 4.884 4.340 0.000 0.000 0.260 197 L C -1.191 175.661 176.870 -0.029 0.000 1.015 197 L CA -0.569 54.248 54.840 -0.038 0.000 0.821 197 L CB 2.348 44.347 42.059 -0.099 0.000 1.370 197 L HN 0.021 nan 8.230 nan 0.000 0.416 198 C N -0.132 119.193 119.300 0.042 0.000 2.456 198 C HA 0.368 4.828 4.460 0.000 0.000 0.325 198 C C -0.294 174.774 174.990 0.130 0.000 1.217 198 C CA -0.782 58.264 59.018 0.048 0.000 1.687 198 C CB 1.390 29.134 27.740 0.008 0.000 2.270 198 C HN 0.632 nan 8.230 nan 0.000 0.499 199 D N 1.285 121.751 120.400 0.109 0.000 2.343 199 D HA 0.108 4.748 4.640 0.000 0.000 0.255 199 D C 1.315 177.610 176.300 -0.009 0.000 1.187 199 D CA 0.207 54.217 54.000 0.016 0.000 0.875 199 D CB 1.148 42.007 40.800 0.098 0.000 1.136 199 D HN 0.697 nan 8.370 nan 0.000 0.469 200 S N 3.582 119.259 115.700 -0.038 0.000 2.419 200 S HA -0.261 4.209 4.470 0.000 0.000 0.233 200 S C 2.001 176.579 174.600 -0.037 0.000 1.016 200 S CA 0.591 58.799 58.200 0.014 0.000 0.974 200 S CB -0.694 62.558 63.200 0.086 0.000 0.786 200 S HN 0.697 nan 8.310 nan 0.000 0.492 201 Y N 2.631 122.758 120.300 -0.288 0.000 2.165 201 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 201 Y C 2.354 178.039 175.900 -0.357 0.000 1.155 201 Y CA 2.021 59.704 58.100 -0.696 0.000 1.164 201 Y CB -0.162 37.906 38.460 -0.652 0.000 0.978 201 Y HN 0.183 nan 8.280 nan 0.000 0.513 202 E N -0.173 119.982 120.200 -0.076 0.000 2.122 202 E HA -0.076 4.274 4.350 0.000 0.000 0.190 202 E C 1.734 178.263 176.600 -0.119 0.000 0.977 202 E CA 0.718 57.071 56.400 -0.078 0.000 0.820 202 E CB -0.009 29.734 29.700 0.071 0.000 0.770 202 E HN 0.378 nan 8.360 nan 0.000 0.462 203 K N 0.720 121.066 120.400 -0.090 0.000 2.379 203 K HA 0.068 4.388 4.320 0.000 0.000 0.194 203 K C 1.120 177.658 176.600 -0.104 0.000 1.031 203 K CA 0.016 56.258 56.287 -0.075 0.000 1.037 203 K CB -0.717 31.755 32.500 -0.047 0.000 0.824 203 K HN 0.206 nan 8.250 nan 0.000 0.516 204 C N 1.587 120.815 119.300 -0.120 0.000 2.665 204 C HA 0.155 4.615 4.460 0.000 0.000 0.416 204 C C 1.472 176.418 174.990 -0.074 0.000 1.305 204 C CA -0.902 58.063 59.018 -0.088 0.000 1.903 204 C CB 0.453 28.178 27.740 -0.025 0.000 2.704 204 C HN 0.347 nan 8.230 nan 0.000 0.629 205 D N 0.226 120.609 120.400 -0.028 0.000 2.097 205 D HA -0.052 4.588 4.640 0.000 0.000 0.197 205 D C 0.079 176.429 176.300 0.083 0.000 0.984 205 D CA 1.833 55.866 54.000 0.054 0.000 0.826 205 D CB -0.119 40.764 40.800 0.138 0.000 0.973 205 D HN 0.838 nan 8.370 nan 0.000 0.460 206 Y N 0.444 120.746 120.300 0.004 0.000 2.331 206 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 206 Y C -0.350 175.577 175.900 0.046 0.000 0.960 206 Y CA -1.016 57.097 58.100 0.023 0.000 1.130 206 Y CB 1.113 39.595 38.460 0.036 0.000 1.164 206 Y HN -0.349 nan 8.280 nan 0.000 0.458 207 R N 5.665 125.947 120.500 -0.362 0.000 2.343 207 R HA 0.281 4.621 4.340 0.000 0.000 0.320 207 R C -2.219 174.065 176.300 -0.027 0.000 0.956 207 R CA -0.684 55.337 56.100 -0.132 0.000 0.836 207 R CB 0.822 30.927 30.300 -0.325 0.000 1.151 207 R HN 0.728 nan 8.270 nan 0.000 0.450 208 Y N 3.518 123.909 120.300 0.151 0.000 2.575 208 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 208 Y C -1.397 174.620 175.900 0.194 0.000 0.979 208 Y CA -1.139 57.066 58.100 0.175 0.000 1.286 208 Y CB 1.434 40.047 38.460 0.256 0.000 1.093 208 Y HN 0.680 nan 8.280 nan 0.000 0.501 209 A N 7.321 130.115 122.820 -0.044 0.000 2.984 209 A HA 0.390 4.710 4.320 0.000 0.000 0.320 209 A C -0.468 177.084 177.584 -0.052 0.000 1.142 209 A CA -0.422 51.628 52.037 0.021 0.000 0.772 209 A CB -0.326 18.850 19.000 0.293 0.000 1.195 209 A HN 0.827 nan 8.150 nan 0.000 0.459 210 L N 0.221 121.303 121.223 -0.236 0.000 2.591 210 L HA 0.208 4.548 4.340 0.000 0.000 0.228 210 L C 0.648 177.559 176.870 0.068 0.000 1.133 210 L CA 0.340 55.116 54.840 -0.107 0.000 0.880 210 L CB -0.157 41.763 42.059 -0.231 0.000 1.033 210 L HN 0.660 nan 8.230 nan 0.000 0.450 211 N N -1.368 117.338 118.700 0.010 0.000 3.046 211 N HA 0.277 5.017 4.740 0.000 0.000 0.243 211 N C -0.487 174.996 175.510 -0.045 0.000 1.452 211 N CA 0.059 53.117 53.050 0.013 0.000 0.882 211 N CB 1.662 40.153 38.487 0.006 0.000 1.425 211 N HN -0.056 nan 8.380 nan 0.000 0.517 212 G N -0.912 107.799 108.800 -0.148 0.000 2.489 212 G HA2 0.249 4.209 3.960 0.000 0.000 0.271 212 G HA3 0.249 4.209 3.960 0.000 0.000 0.271 212 G C 0.922 175.874 174.900 0.087 0.000 1.427 212 G CA 0.744 45.795 45.100 -0.082 0.000 1.057 212 G HN 0.597 nan 8.290 nan 0.000 0.532 213 T N -3.587 111.001 114.554 0.057 0.000 3.015 213 T HA 0.234 4.584 4.350 0.000 0.000 0.250 213 T C 0.359 175.076 174.700 0.028 0.000 1.057 213 T CA -0.103 62.070 62.100 0.122 0.000 1.066 213 T CB -0.031 68.889 68.868 0.087 0.000 0.959 213 T HN 0.145 nan 8.240 nan 0.000 0.488 214 F N 4.215 124.010 119.950 -0.260 0.000 2.404 214 F HA 0.545 5.072 4.527 0.000 0.000 0.339 214 F C 0.724 176.250 175.800 -0.457 0.000 1.105 214 F CA -1.735 55.954 58.000 -0.519 0.000 1.087 214 F CB 1.470 40.190 39.000 -0.466 0.000 1.143 214 F HN 0.186 nan 8.300 nan 0.000 0.491 215 N N 1.830 119.775 118.700 -1.259 0.000 2.193 215 N HA 0.071 4.811 4.740 0.000 0.000 0.210 215 N C 0.008 174.890 175.510 -1.048 0.000 1.215 215 N CA 0.265 52.717 53.050 -0.997 0.000 0.901 215 N CB -0.171 37.738 38.487 -0.962 0.000 1.060 215 N HN 0.545 nan 8.380 nan 0.000 0.508 216 N N -0.365 117.334 118.700 -1.668 0.000 2.747 216 N HA -0.245 4.495 4.740 0.000 0.000 0.249 216 N C -0.968 174.347 175.510 -0.325 0.000 1.107 216 N CA 0.755 53.241 53.050 -0.940 0.000 0.707 216 N CB -1.741 36.402 38.487 -0.573 0.000 1.054 216 N HN 0.373 nan 8.380 nan 0.000 0.555 217 F N -2.647 117.095 119.950 -0.346 0.000 2.973 217 F HA -0.279 4.248 4.527 0.000 0.000 0.299 217 F C 0.617 176.328 175.800 -0.150 0.000 0.737 217 F CA 1.196 59.089 58.000 -0.179 0.000 1.151 217 F CB -1.625 37.327 39.000 -0.079 0.000 1.440 217 F HN 0.378 nan 8.300 nan 0.000 0.367 218 D N 1.782 122.145 120.400 -0.061 0.000 2.359 218 D HA 0.277 4.917 4.640 0.000 0.000 0.230 218 D C -1.341 174.953 176.300 -0.011 0.000 1.118 218 D CA -2.228 51.754 54.000 -0.031 0.000 0.844 218 D CB 1.132 41.896 40.800 -0.059 0.000 1.059 218 D HN -0.043 nan 8.370 nan 0.000 0.493 219 P HA 0.022 nan 4.420 nan 0.000 0.242 219 P C -0.109 177.238 177.300 0.078 0.000 1.197 219 P CA 0.431 63.573 63.100 0.070 0.000 0.765 219 P CB 0.275 32.001 31.700 0.043 0.000 0.936 220 N N -0.735 117.998 118.700 0.055 0.000 2.205 220 N HA 0.006 4.746 4.740 0.000 0.000 0.201 220 N C 0.347 175.908 175.510 0.086 0.000 1.128 220 N CA -0.174 52.913 53.050 0.062 0.000 0.867 220 N CB 0.180 38.690 38.487 0.039 0.000 0.996 220 N HN 0.080 nan 8.380 nan 0.000 0.503 221 S N 0.123 115.870 115.700 0.078 0.000 2.585 221 S HA 0.311 4.781 4.470 0.000 0.000 0.273 221 S C -0.469 174.246 174.600 0.192 0.000 1.339 221 S CA -0.500 57.747 58.200 0.079 0.000 1.028 221 S CB 0.760 63.940 63.200 -0.034 0.000 0.906 221 S HN 0.178 nan 8.310 nan 0.000 0.528 222 F N 0.589 120.550 119.950 0.019 0.000 2.591 222 F HA 0.655 5.182 4.527 0.000 0.000 0.309 222 F C -0.399 175.416 175.800 0.026 0.000 1.098 222 F CA -0.089 57.929 58.000 0.030 0.000 0.937 222 F CB 2.136 41.147 39.000 0.018 0.000 1.250 222 F HN 0.914 nan 8.300 nan 0.000 0.447 223 T N 3.246 117.191 114.554 -1.016 0.000 2.885 223 T HA 0.284 4.634 4.350 0.000 0.000 0.322 223 T C -0.315 173.848 174.700 -0.895 0.000 1.387 223 T CA -0.420 61.252 62.100 -0.714 0.000 1.041 223 T CB 1.751 70.454 68.868 -0.274 0.000 1.287 223 T HN 0.795 nan 8.240 nan 0.000 0.491 224 E N 1.043 120.963 120.200 -0.467 0.000 2.479 224 E HA 0.189 4.540 4.350 0.000 0.000 0.193 224 E C 0.068 176.534 176.600 -0.223 0.000 1.049 224 E CA -0.140 56.088 56.400 -0.286 0.000 0.870 224 E CB 0.461 30.098 29.700 -0.105 0.000 0.944 224 E HN 0.375 nan 8.360 nan 0.000 0.492 225 S N 1.400 116.986 115.700 -0.189 0.000 2.531 225 S HA 0.202 4.672 4.470 0.000 0.000 0.279 225 S C 0.077 174.591 174.600 -0.144 0.000 1.305 225 S CA -0.049 58.071 58.200 -0.135 0.000 1.058 225 S CB 0.550 63.705 63.200 -0.075 0.000 0.899 225 S HN 0.154 nan 8.310 nan 0.000 0.493 226 R N 2.567 122.978 120.500 -0.148 0.000 2.393 226 R HA 0.405 4.745 4.340 0.000 0.000 0.315 226 R C 0.697 176.875 176.300 -0.203 0.000 0.952 226 R CA -0.348 55.658 56.100 -0.158 0.000 0.842 226 R CB 0.710 30.906 30.300 -0.173 0.000 1.163 226 R HN 0.740 nan 8.270 nan 0.000 0.450 227 I N -2.804 117.634 120.570 -0.220 0.000 4.181 227 I HA 0.294 4.464 4.170 0.000 0.000 0.331 227 I C -0.479 175.495 176.117 -0.239 0.000 1.312 227 I CA -0.074 61.115 61.300 -0.185 0.000 1.146 227 I CB 0.715 38.681 38.000 -0.056 0.000 1.074 227 I HN 0.217 nan 8.210 nan 0.000 0.402 228 D N 2.661 122.890 120.400 -0.285 0.000 2.303 228 D HA 0.419 5.059 4.640 0.000 0.000 0.236 228 D C -0.651 175.452 176.300 -0.329 0.000 1.068 228 D CA -0.113 53.802 54.000 -0.141 0.000 0.830 228 D CB 1.319 42.118 40.800 -0.001 0.000 1.109 228 D HN 0.250 nan 8.370 nan 0.000 0.496 229 H N 0.988 120.102 119.070 0.073 0.000 2.797 229 H HA 0.513 5.069 4.556 0.000 0.000 0.372 229 H C -0.231 174.926 175.328 -0.284 0.000 1.168 229 H CA -0.655 55.206 56.048 -0.311 0.000 1.163 229 H CB 2.329 31.452 29.762 -1.065 0.000 1.778 229 H HN 0.250 nan 8.280 nan 0.000 0.551 230 I N 2.625 123.047 120.570 -0.248 0.000 2.411 230 I HA 0.172 4.342 4.170 0.000 0.000 0.284 230 I C -0.873 175.022 176.117 -0.370 0.000 1.012 230 I CA -0.384 60.780 61.300 -0.226 0.000 1.119 230 I CB 0.613 38.547 38.000 -0.110 0.000 1.261 230 I HN 0.171 nan 8.210 nan 0.000 0.448 231 F N 6.141 125.997 119.950 -0.156 0.000 2.422 231 F HA 0.645 5.172 4.527 0.000 0.000 0.333 231 F C 0.328 176.041 175.800 -0.144 0.000 1.095 231 F CA -0.763 57.115 58.000 -0.204 0.000 1.038 231 F CB 1.828 40.613 39.000 -0.359 0.000 1.156 231 F HN 0.144 nan 8.300 nan 0.000 0.483 232 V N -1.319 118.659 119.914 0.106 0.000 3.007 232 V HA 0.649 4.769 4.120 0.000 0.000 0.311 232 V C -0.256 175.966 176.094 0.213 0.000 1.120 232 V CA -1.139 61.227 62.300 0.110 0.000 0.980 232 V CB 1.366 33.185 31.823 -0.006 0.000 1.033 232 V HN 0.645 nan 8.190 nan 0.000 0.429 233 S N 3.267 119.183 115.700 0.361 0.000 2.563 233 S HA 0.244 4.714 4.470 0.000 0.000 0.284 233 S C -1.755 172.978 174.600 0.221 0.000 1.331 233 S CA 0.018 58.378 58.200 0.267 0.000 1.047 233 S CB 0.851 64.222 63.200 0.284 0.000 0.859 233 S HN 0.867 nan 8.310 nan 0.000 0.514 234 P HA -0.043 nan 4.420 nan 0.000 0.230 234 P C 1.238 178.464 177.300 -0.123 0.000 1.158 234 P CA 0.627 63.637 63.100 -0.151 0.000 0.769 234 P CB -0.163 31.337 31.700 -0.333 0.000 0.807 235 S N -1.981 113.761 115.700 0.071 0.000 2.453 235 S HA -0.057 4.413 4.470 0.000 0.000 0.231 235 S C 0.612 175.249 174.600 0.061 0.000 1.005 235 S CA 0.242 58.519 58.200 0.128 0.000 0.949 235 S CB -1.183 62.133 63.200 0.193 0.000 0.774 235 S HN -0.064 nan 8.310 nan 0.000 0.510 236 F N 2.315 122.413 119.950 0.247 0.000 2.429 236 F HA 0.402 4.929 4.527 0.000 0.000 0.348 236 F C 0.838 176.749 175.800 0.184 0.000 1.109 236 F CA -0.690 57.458 58.000 0.247 0.000 1.232 236 F CB 0.321 39.450 39.000 0.214 0.000 1.157 236 F HN 0.177 nan 8.300 nan 0.000 0.564 237 H N 2.132 121.379 119.070 0.295 0.000 2.517 237 H HA 0.482 5.038 4.556 0.000 0.000 0.317 237 H C -1.108 174.331 175.328 0.186 0.000 1.080 237 H CA -0.544 55.623 56.048 0.198 0.000 1.301 237 H CB 0.827 30.666 29.762 0.129 0.000 1.425 237 H HN 0.325 nan 8.280 nan 0.000 0.471 238 V N 7.828 127.541 119.914 -0.336 0.000 2.353 238 V HA 0.086 4.206 4.120 0.000 0.000 0.264 238 V C 1.012 176.937 176.094 -0.282 0.000 1.049 238 V CA -0.528 61.657 62.300 -0.192 0.000 0.896 238 V CB 0.923 32.683 31.823 -0.105 0.000 1.025 238 V HN 0.844 nan 8.190 nan 0.000 0.475 239 K N 3.592 123.949 120.400 -0.071 0.000 2.044 239 K HA 0.129 4.449 4.320 0.000 0.000 0.204 239 K C 0.915 177.564 176.600 0.083 0.000 1.049 239 K CA 0.777 57.088 56.287 0.039 0.000 0.945 239 K CB 0.358 32.931 32.500 0.122 0.000 0.724 239 K HN 0.533 nan 8.250 nan 0.000 0.440 240 R N -0.693 119.866 120.500 0.098 0.000 2.594 240 R HA 0.184 4.524 4.340 0.000 0.000 0.265 240 R C -2.115 174.302 176.300 0.196 0.000 1.070 240 R CA -0.654 55.552 56.100 0.177 0.000 0.909 240 R CB 1.302 31.696 30.300 0.157 0.000 1.243 240 R HN -0.025 nan 8.270 nan 0.000 0.455 241 Y N 1.646 122.004 120.300 0.096 0.000 2.391 241 Y HA 0.745 5.295 4.550 0.000 0.000 0.341 241 Y C -0.973 175.010 175.900 0.139 0.000 0.965 241 Y CA -0.451 57.690 58.100 0.068 0.000 1.067 241 Y CB 2.404 40.874 38.460 0.018 0.000 1.199 241 Y HN 0.705 nan 8.280 nan 0.000 0.450 242 G N 3.896 112.536 108.800 -0.267 0.000 2.682 242 G HA2 0.544 4.504 3.960 0.000 0.000 0.300 242 G HA3 0.544 4.504 3.960 0.000 0.000 0.300 242 G C -2.199 172.456 174.900 -0.409 0.000 1.391 242 G CA -0.805 44.235 45.100 -0.100 0.000 0.990 242 G HN 0.591 nan 8.290 nan 0.000 0.501 243 V N 2.611 122.348 119.914 -0.296 0.000 2.370 243 V HA 0.377 4.497 4.120 0.000 0.000 0.279 243 V C 0.114 176.021 176.094 -0.311 0.000 1.029 243 V CA -0.546 61.579 62.300 -0.293 0.000 0.870 243 V CB 1.203 32.907 31.823 -0.199 0.000 0.984 243 V HN 0.564 nan 8.190 nan 0.000 0.451 244 L N 5.150 126.204 121.223 -0.282 0.000 2.255 244 L HA 0.357 4.697 4.340 0.000 0.000 0.289 244 L C 1.220 177.895 176.870 -0.325 0.000 1.046 244 L CA -0.236 54.442 54.840 -0.270 0.000 0.816 244 L CB 1.225 43.074 42.059 -0.350 0.000 1.197 244 L HN 0.812 nan 8.230 nan 0.000 0.427 245 T N -3.036 111.282 114.554 -0.392 0.000 3.163 245 T HA 0.097 4.447 4.350 0.000 0.000 0.252 245 T C 0.327 174.953 174.700 -0.122 0.000 1.056 245 T CA -0.686 61.077 62.100 -0.562 0.000 0.947 245 T CB -0.547 67.968 68.868 -0.588 0.000 1.016 245 T HN 0.402 nan 8.240 nan 0.000 0.554 246 D N 3.532 123.926 120.400 -0.009 0.000 2.525 246 D HA 0.277 4.917 4.640 0.000 0.000 0.235 246 D C 0.574 176.956 176.300 0.137 0.000 1.137 246 D CA 0.743 54.787 54.000 0.072 0.000 0.868 246 D CB 0.660 41.525 40.800 0.110 0.000 1.180 246 D HN 0.550 nan 8.370 nan 0.000 0.465 247 T N -1.049 113.574 114.554 0.115 0.000 2.906 247 T HA 0.614 4.964 4.350 0.000 0.000 0.295 247 T C -0.486 174.300 174.700 0.143 0.000 1.061 247 T CA -1.058 61.124 62.100 0.137 0.000 1.000 247 T CB 0.951 69.858 68.868 0.065 0.000 1.103 247 T HN 0.404 nan 8.240 nan 0.000 0.486 248 Y N 0.299 120.622 120.300 0.037 0.000 2.612 248 Y HA 0.910 5.460 4.550 0.000 0.000 0.334 248 Y C -0.154 175.754 175.900 0.013 0.000 1.227 248 Y CA -1.512 56.590 58.100 0.004 0.000 1.356 248 Y CB 1.123 39.578 38.460 -0.008 0.000 1.534 248 Y HN 0.495 nan 8.280 nan 0.000 0.576 249 R N 0.729 121.248 120.500 0.031 0.000 2.744 249 R HA 0.550 4.890 4.340 0.000 0.000 0.279 249 R C -1.405 174.951 176.300 0.093 0.000 0.977 249 R CA -0.764 55.312 56.100 -0.041 0.000 0.906 249 R CB 1.859 32.143 30.300 -0.026 0.000 1.197 249 R HN 1.008 nan 8.270 nan 0.000 0.463 250 S N -0.716 115.034 115.700 0.082 0.000 2.599 250 S HA 0.507 4.977 4.470 0.000 0.000 0.287 250 S C -0.293 174.395 174.600 0.147 0.000 1.105 250 S CA -0.820 57.466 58.200 0.144 0.000 0.899 250 S CB 1.772 65.004 63.200 0.054 0.000 1.100 250 S HN 0.184 nan 8.310 nan 0.000 0.482 251 V N 2.286 122.218 119.914 0.030 0.000 2.521 251 V HA 0.281 4.401 4.120 0.000 0.000 0.286 251 V C 0.968 176.974 176.094 -0.146 0.000 1.034 251 V CA -0.277 61.892 62.300 -0.218 0.000 1.045 251 V CB 0.251 31.937 31.823 -0.229 0.000 0.974 251 V HN 0.808 nan 8.190 nan 0.000 0.480 252 R N 3.753 124.145 120.500 -0.181 0.000 2.370 252 R HA 0.141 4.481 4.340 0.000 0.000 0.309 252 R C 0.653 176.893 176.300 -0.101 0.000 1.059 252 R CA -0.126 55.908 56.100 -0.109 0.000 0.981 252 R CB 0.506 30.749 30.300 -0.095 0.000 0.972 252 R HN 0.934 nan 8.270 nan 0.000 0.437 271 A N 2.713 125.365 122.820 -0.280 0.000 2.325 271 A HA 0.885 5.205 4.320 0.000 0.000 0.333 271 A C -1.355 176.003 177.584 -0.376 0.000 1.155 271 A CA -0.400 51.531 52.037 -0.175 0.000 0.814 271 A CB 0.676 19.624 19.000 -0.088 0.000 1.206 271 A HN 0.530 nan 8.150 nan 0.000 0.482 272 Y N -0.255 120.033 120.300 -0.021 0.000 2.605 272 Y HA 0.566 5.116 4.550 -0.000 0.000 0.343 272 Y C 0.277 176.154 175.900 -0.038 0.000 1.036 272 Y CA -0.587 57.496 58.100 -0.029 0.000 1.065 272 Y CB 2.022 40.466 38.460 -0.026 0.000 1.288 272 Y HN 0.812 nan 8.280 nan 0.000 0.481 273 E N 0.567 120.837 120.200 0.116 0.000 2.367 273 E HA 0.825 5.175 4.350 0.000 0.000 0.273 273 E C -1.543 175.040 176.600 -0.028 0.000 0.903 273 E CA -1.460 54.957 56.400 0.027 0.000 0.764 273 E CB 2.168 31.860 29.700 -0.013 0.000 1.252 273 E HN 0.675 nan 8.360 nan 0.000 0.446 274 A N 2.538 125.331 122.820 -0.046 0.000 2.407 274 A HA 0.429 4.749 4.320 0.000 0.000 0.248 274 A C -0.255 177.227 177.584 -0.170 0.000 1.082 274 A CA -0.353 51.626 52.037 -0.096 0.000 0.785 274 A CB 0.302 19.279 19.000 -0.038 0.000 1.020 274 A HN 0.506 nan 8.150 nan 0.000 0.489 275 R N 0.740 121.036 120.500 -0.340 0.000 2.686 275 R HA 0.485 4.825 4.340 0.000 0.000 0.283 275 R C -0.630 175.548 176.300 -0.205 0.000 0.978 275 R CA -0.349 55.500 56.100 -0.419 0.000 0.897 275 R CB 1.818 31.471 30.300 -1.077 0.000 1.192 275 R HN 0.889 nan 8.270 nan 0.000 0.457 276 T N -0.897 113.721 114.554 0.106 0.000 2.845 276 T HA 0.311 4.661 4.350 0.000 0.000 0.288 276 T C -1.895 173.084 174.700 0.465 0.000 0.980 276 T CA -1.758 60.500 62.100 0.264 0.000 1.071 276 T CB 1.764 70.725 68.868 0.156 0.000 0.941 276 T HN 0.151 nan 8.240 nan 0.000 0.487 277 P HA 0.037 nan 4.420 nan 0.000 0.218 277 P C 0.441 177.972 177.300 0.385 0.000 1.149 277 P CA 0.701 64.065 63.100 0.440 0.000 0.817 277 P CB 0.280 32.189 31.700 0.348 0.000 0.785 278 S N -1.599 114.286 115.700 0.308 0.000 2.720 278 S HA 0.267 4.737 4.470 0.000 0.000 0.287 278 S C -0.336 174.031 174.600 -0.388 0.000 1.168 278 S CA -0.553 57.709 58.200 0.105 0.000 0.832 278 S CB 0.626 63.844 63.200 0.030 0.000 1.166 278 S HN -0.051 nan 8.310 nan 0.000 0.493 279 D N 0.093 119.981 120.400 -0.853 0.000 2.349 279 D HA 0.121 4.762 4.640 0.000 0.000 0.224 279 D C 0.122 176.065 176.300 -0.595 0.000 1.029 279 D CA 0.592 53.950 54.000 -1.071 0.000 0.879 279 D CB -0.390 39.665 40.800 -1.243 0.000 0.906 279 D HN 0.445 nan 8.370 nan 0.000 0.528 280 H N -1.002 117.878 119.070 -0.316 0.000 2.710 280 H HA 0.518 5.074 4.556 0.000 0.000 0.361 280 H C -0.748 174.452 175.328 -0.212 0.000 1.175 280 H CA -0.841 55.080 56.048 -0.212 0.000 1.206 280 H CB 0.824 30.607 29.762 0.035 0.000 1.750 280 H HN -0.199 nan 8.280 nan 0.000 0.553 281 F N 2.151 122.170 119.950 0.115 0.000 2.385 281 F HA 0.317 4.844 4.527 0.000 0.000 0.336 281 F C -1.912 173.784 175.800 -0.172 0.000 1.100 281 F CA -2.834 55.149 58.000 -0.029 0.000 1.116 281 F CB 0.483 39.429 39.000 -0.090 0.000 1.166 281 F HN 0.327 nan 8.300 nan 0.000 0.511 282 P HA 0.108 nan 4.420 nan 0.000 0.271 282 P C -0.774 176.344 177.300 -0.304 0.000 1.218 282 P CA -0.050 62.685 63.100 -0.607 0.000 0.780 282 P CB 1.144 32.275 31.700 -0.948 0.000 0.901 283 V N 3.994 123.741 119.914 -0.278 0.000 2.370 283 V HA 0.307 4.427 4.120 0.000 0.000 0.283 283 V C 0.572 176.426 176.094 -0.400 0.000 1.023 283 V CA -0.322 61.773 62.300 -0.342 0.000 0.857 283 V CB 1.030 32.706 31.823 -0.244 0.000 0.985 283 V HN 0.525 nan 8.190 nan 0.000 0.443 284 K N 4.453 124.602 120.400 -0.419 0.000 2.323 284 K HA 0.763 5.083 4.320 0.000 0.000 0.259 284 K C -1.732 174.727 176.600 -0.235 0.000 0.947 284 K CA -0.446 55.635 56.287 -0.343 0.000 0.819 284 K CB 1.968 34.355 32.500 -0.188 0.000 1.109 284 K HN 0.471 nan 8.250 nan 0.000 0.429 285 V N 3.646 123.467 119.914 -0.155 0.000 2.588 285 V HA 0.299 4.419 4.120 0.000 0.000 0.304 285 V C -1.002 175.084 176.094 -0.014 0.000 1.042 285 V CA -0.872 61.395 62.300 -0.055 0.000 0.877 285 V CB 1.896 33.696 31.823 -0.038 0.000 0.996 285 V HN 0.842 nan 8.190 nan 0.000 0.425 286 E N 4.484 124.701 120.200 0.028 0.000 2.133 286 E HA 0.679 5.029 4.350 0.000 0.000 0.274 286 E C -1.214 175.418 176.600 0.053 0.000 0.930 286 E CA -0.339 56.092 56.400 0.051 0.000 0.770 286 E CB 1.888 31.630 29.700 0.068 0.000 1.104 286 E HN 0.481 nan 8.360 nan 0.000 0.403 287 L N 2.355 123.615 121.223 0.061 0.000 2.319 287 L HA 0.693 5.033 4.340 0.000 0.000 0.267 287 L C -0.745 176.240 176.870 0.192 0.000 1.011 287 L CA -1.251 53.648 54.840 0.098 0.000 0.818 287 L CB 1.822 43.869 42.059 -0.020 0.000 1.316 287 L HN 0.258 nan 8.230 nan 0.000 0.432 288 V N 1.213 121.296 119.914 0.281 0.000 2.789 288 V HA 0.451 4.571 4.120 0.000 0.000 0.311 288 V C -1.331 174.948 176.094 0.309 0.000 1.073 288 V CA -0.580 61.875 62.300 0.258 0.000 0.921 288 V CB 2.331 34.273 31.823 0.199 0.000 1.009 288 V HN 0.471 nan 8.190 nan 0.000 0.426 289 F N 3.116 123.050 119.950 -0.026 0.000 2.507 289 F HA 0.540 5.067 4.527 0.000 0.000 0.328 289 F C -0.339 175.322 175.800 -0.231 0.000 1.136 289 F CA -0.517 57.326 58.000 -0.262 0.000 0.930 289 F CB 1.515 40.012 39.000 -0.839 0.000 1.166 289 F HN 0.545 nan 8.300 nan 0.000 0.436 290 D N 6.931 127.045 120.400 -0.476 0.000 2.396 290 D HA 0.071 4.711 4.640 0.000 0.000 0.225 290 D C 1.056 177.242 176.300 -0.189 0.000 1.121 290 D CA -0.106 53.766 54.000 -0.213 0.000 0.853 290 D CB 1.099 41.818 40.800 -0.135 0.000 1.043 290 D HN 0.630 nan 8.370 nan 0.000 0.500 291 L N 4.225 125.499 121.223 0.084 0.000 2.012 291 L HA -0.148 4.192 4.340 0.000 0.000 0.210 291 L C 1.592 178.540 176.870 0.130 0.000 1.073 291 L CA 1.755 56.753 54.840 0.263 0.000 0.748 291 L CB -0.281 41.941 42.059 0.272 0.000 0.891 291 L HN 0.474 nan 8.230 nan 0.000 0.431 292 E N -0.414 119.752 120.200 -0.057 0.000 2.031 292 E HA -0.108 4.242 4.350 0.000 0.000 0.193 292 E C 0.377 176.598 176.600 -0.631 0.000 0.994 292 E CA 1.107 57.292 56.400 -0.358 0.000 0.800 292 E CB -0.163 29.310 29.700 -0.377 0.000 0.752 292 E HN 0.598 nan 8.360 nan 0.000 0.447 293 H N -0.130 118.854 119.070 -0.143 0.000 2.887 293 H HA 0.239 4.795 4.556 0.000 0.000 0.300 293 H C -0.332 174.853 175.328 -0.237 0.000 1.038 293 H CA -0.164 55.747 56.048 -0.227 0.000 1.352 293 H CB 0.478 30.153 29.762 -0.144 0.000 1.473 293 H HN 0.317 nan 8.280 nan 0.000 0.503 294 H N -0.899 118.118 119.070 -0.089 0.000 2.985 294 H HA 0.200 4.756 4.556 0.000 0.000 0.246 294 H C -0.384 174.964 175.328 0.034 0.000 1.181 294 H CA -0.489 55.446 56.048 -0.189 0.000 0.972 294 H CB -0.216 29.168 29.762 -0.630 0.000 2.016 294 H HN 0.402 nan 8.280 nan 0.000 0.672 295 H N 0.922 119.943 119.070 -0.082 0.000 2.472 295 H HA 0.381 4.938 4.556 0.000 0.000 0.335 295 H C -0.472 174.890 175.328 0.057 0.000 1.136 295 H CA -0.406 55.678 56.048 0.060 0.000 1.264 295 H CB 0.686 30.442 29.762 -0.011 0.000 1.486 295 H HN 0.435 nan 8.280 nan 0.000 0.517 296 H N 2.972 121.880 119.070 -0.270 0.000 2.495 296 H HA 0.238 4.794 4.556 0.000 0.000 0.348 296 H C -0.730 174.607 175.328 0.014 0.000 1.113 296 H CA -0.556 55.427 56.048 -0.109 0.000 1.195 296 H CB 1.393 31.056 29.762 -0.165 0.000 1.521 296 H HN 0.593 nan 8.280 nan 0.000 0.509 297 H N 3.132 122.264 119.070 0.104 0.000 3.128 297 H HA 0.228 4.784 4.556 0.000 0.000 0.336 297 H C -1.344 174.156 175.328 0.288 0.000 1.026 297 H CA -0.224 55.924 56.048 0.166 0.000 1.376 297 H CB 1.147 31.032 29.762 0.204 0.000 1.882 297 H HN 0.828 nan 8.280 nan 0.000 0.479 298 H N 0.000 118.916 119.070 -0.257 0.000 2.539 298 H HA 0.000 4.556 4.556 0.000 0.000 0.296 298 H CA 0.000 55.968 56.048 -0.133 0.000 1.023 298 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 298 H HN 0.000 nan 8.280 nan 0.000 0.496