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 1e1h_1_A DATA FIRST_RESID 7 DATA SEQUENCE MAYKDPVNGV DIAYIKIPNA GQMQPVKAFK IHNKIWVIPE RDTFTNPEEG DATA SEQUENCE DLNPPPEAKQ VPVSYYDSTY LSTDNEKDNY LKGVTKLFER IYSTDLGRML DATA SEQUENCE LTSIVRGIPF WGGSTIDTEL KVIDTNCINV IQPDGSYRSE ELNLVIIGPS DATA SEQUENCE ADIIQFECKS FGHDVLNLTR NGYGSTQYIR FSPDFTFGFE ESXXXXXXXX DATA SEQUENCE LGAGKFATDP AVTLAHELIH AEHRLYGIAI NPNRVFKVNT NAY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.275 176.300 -0.042 0.000 1.140 7 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 7 M CB 0.000 32.625 32.600 0.042 0.000 1.302 8 A N 0.489 123.309 122.820 -0.001 0.000 2.337 8 A HA 0.657 4.976 4.320 -0.001 0.000 0.331 8 A C -0.289 177.309 177.584 0.024 0.000 1.137 8 A CA -0.478 51.559 52.037 0.000 0.000 0.807 8 A CB 0.589 19.613 19.000 0.040 0.000 1.250 8 A HN 0.969 nan 8.150 nan 0.000 0.468 9 Y N 0.874 121.118 120.300 -0.093 0.000 2.207 9 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 9 Y C 1.748 177.786 175.900 0.229 0.000 1.156 9 Y CA 2.365 60.475 58.100 0.016 0.000 1.182 9 Y CB 0.045 38.506 38.460 0.002 0.000 0.979 9 Y HN 0.693 nan 8.280 nan 0.000 0.521 10 K N 0.467 120.943 120.400 0.127 0.000 2.487 10 K HA -0.024 4.295 4.320 -0.001 0.000 0.192 10 K C -0.320 176.309 176.600 0.048 0.000 1.027 10 K CA 0.124 56.453 56.287 0.071 0.000 1.054 10 K CB -0.097 32.471 32.500 0.113 0.000 0.824 10 K HN 0.225 nan 8.250 nan 0.000 0.510 11 D N 2.795 123.241 120.400 0.075 0.000 2.455 11 D HA 0.027 4.667 4.640 -0.001 0.000 0.241 11 D C -2.218 174.096 176.300 0.023 0.000 1.138 11 D CA -1.527 52.510 54.000 0.063 0.000 0.877 11 D CB 0.584 41.441 40.800 0.096 0.000 1.187 11 D HN 0.059 nan 8.370 nan 0.000 0.451 12 P HA -0.014 nan 4.420 nan 0.000 0.271 12 P C -0.042 177.249 177.300 -0.015 0.000 1.218 12 P CA -0.483 62.621 63.100 0.006 0.000 0.780 12 P CB 0.533 32.240 31.700 0.013 0.000 0.901 13 V N 0.011 119.920 119.914 -0.008 0.000 2.963 13 V HA 0.198 4.318 4.120 -0.001 0.000 0.306 13 V C 0.918 177.008 176.094 -0.006 0.000 1.077 13 V CA 0.234 62.523 62.300 -0.020 0.000 1.124 13 V CB -0.038 31.811 31.823 0.043 0.000 0.987 13 V HN 0.761 nan 8.190 nan 0.000 0.487 14 N N 0.388 119.081 118.700 -0.012 0.000 2.067 14 N HA 0.315 5.054 4.740 -0.001 0.000 0.227 14 N C 1.110 176.628 175.510 0.013 0.000 1.348 14 N CA 0.495 53.543 53.050 -0.003 0.000 0.879 14 N CB 0.800 39.278 38.487 -0.015 0.000 1.109 14 N HN 1.700 nan 8.380 nan 0.000 0.501 15 G N -0.420 108.398 108.800 0.031 0.000 2.179 15 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 15 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 15 G C 0.546 175.497 174.900 0.086 0.000 0.977 15 G CA 0.776 45.913 45.100 0.062 0.000 0.641 15 G HN 0.286 nan 8.290 nan 0.000 0.533 16 V N 0.490 120.436 119.914 0.053 0.000 3.001 16 V HA 0.220 4.340 4.120 -0.001 0.000 0.228 16 V C 1.923 177.996 176.094 -0.035 0.000 1.204 16 V CA 2.077 64.397 62.300 0.034 0.000 1.247 16 V CB 0.292 32.106 31.823 -0.014 0.000 1.093 16 V HN 0.456 nan 8.190 nan 0.000 0.504 17 D N -0.923 119.403 120.400 -0.123 0.000 2.479 17 D HA 0.220 4.860 4.640 -0.001 0.000 0.216 17 D C 0.220 176.360 176.300 -0.265 0.000 1.110 17 D CA 0.203 54.018 54.000 -0.308 0.000 0.841 17 D CB 0.401 41.032 40.800 -0.282 0.000 1.040 17 D HN 0.419 nan 8.370 nan 0.000 0.505 18 I N 0.788 121.269 120.570 -0.149 0.000 2.447 18 I HA 0.718 4.887 4.170 -0.001 0.000 0.287 18 I C -0.823 175.203 176.117 -0.151 0.000 1.023 18 I CA -0.853 60.300 61.300 -0.245 0.000 1.083 18 I CB 2.017 39.872 38.000 -0.242 0.000 1.245 18 I HN 0.114 nan 8.210 nan 0.000 0.434 19 A N 4.607 127.313 122.820 -0.190 0.000 2.597 19 A HA 0.665 4.985 4.320 -0.001 0.000 0.292 19 A C -1.984 175.485 177.584 -0.192 0.000 1.057 19 A CA -0.536 51.460 52.037 -0.068 0.000 0.674 19 A CB 0.874 19.923 19.000 0.083 0.000 1.278 19 A HN 0.479 nan 8.150 nan 0.000 0.416 20 Y N 0.515 120.756 120.300 -0.098 0.000 2.335 20 Y HA 0.492 5.041 4.550 -0.001 0.000 0.331 20 Y C 0.596 176.427 175.900 -0.114 0.000 1.094 20 Y CA 0.495 58.536 58.100 -0.099 0.000 1.253 20 Y CB 0.970 39.385 38.460 -0.075 0.000 1.203 20 Y HN 0.693 nan 8.280 nan 0.000 0.508 21 I N -0.202 120.335 120.570 -0.055 0.000 3.002 21 I HA 0.730 4.900 4.170 -0.001 0.000 0.310 21 I C -1.400 174.621 176.117 -0.159 0.000 1.087 21 I CA -1.496 59.714 61.300 -0.150 0.000 1.017 21 I CB 2.362 40.180 38.000 -0.304 0.000 1.226 21 I HN 0.335 nan 8.210 nan 0.000 0.443 22 K N 3.470 123.754 120.400 -0.193 0.000 2.371 22 K HA 0.671 4.991 4.320 -0.001 0.000 0.251 22 K C -1.333 175.146 176.600 -0.203 0.000 0.934 22 K CA -0.599 55.565 56.287 -0.206 0.000 0.798 22 K CB 2.438 34.816 32.500 -0.204 0.000 1.204 22 K HN 0.557 nan 8.250 nan 0.000 0.427 23 I N 3.847 124.311 120.570 -0.178 0.000 2.325 23 I HA 0.206 4.376 4.170 -0.001 0.000 0.291 23 I C -2.155 173.850 176.117 -0.188 0.000 1.019 23 I CA -2.398 58.826 61.300 -0.127 0.000 1.302 23 I CB 1.095 39.086 38.000 -0.015 0.000 1.401 23 I HN 0.245 nan 8.210 nan 0.000 0.485 24 P HA 0.039 nan 4.420 nan 0.000 0.261 24 P C -0.221 176.786 177.300 -0.489 0.000 1.183 24 P CA 0.590 63.521 63.100 -0.281 0.000 0.761 24 P CB 0.238 31.799 31.700 -0.233 0.000 0.785 25 N N 0.625 119.108 118.700 -0.361 0.000 2.984 25 N HA -0.196 4.544 4.740 -0.001 0.000 0.227 25 N C -0.002 175.428 175.510 -0.134 0.000 0.903 25 N CA 1.152 53.988 53.050 -0.356 0.000 0.995 25 N CB -1.706 36.416 38.487 -0.608 0.000 1.065 25 N HN 0.489 nan 8.380 nan 0.000 0.585 26 A N 0.667 123.451 122.820 -0.059 0.000 3.091 26 A HA 0.642 4.962 4.320 -0.001 0.000 0.264 26 A C 1.734 179.388 177.584 0.117 0.000 1.673 26 A CA 0.469 52.641 52.037 0.226 0.000 1.362 26 A CB -0.898 18.255 19.000 0.256 0.000 1.137 26 A HN 0.533 nan 8.150 nan 0.000 0.617 27 G N 1.647 110.502 108.800 0.092 0.000 3.809 27 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.276 27 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.276 27 G C 0.869 175.787 174.900 0.031 0.000 0.867 27 G CA 1.238 46.367 45.100 0.048 0.000 0.724 27 G HN 0.933 nan 8.290 nan 0.000 1.380 28 Q N 0.781 120.609 119.800 0.045 0.000 2.620 28 Q HA 0.411 4.751 4.340 -0.001 0.000 0.333 28 Q C 0.756 176.791 176.000 0.058 0.000 1.017 28 Q CA -0.322 55.501 55.803 0.033 0.000 0.962 28 Q CB -0.366 28.389 28.738 0.028 0.000 1.297 28 Q HN 0.748 nan 8.270 nan 0.000 0.419 29 M N -0.496 119.149 119.600 0.074 0.000 2.233 29 M HA 0.225 4.705 4.480 -0.001 0.000 0.350 29 M C -0.438 175.894 176.300 0.053 0.000 1.176 29 M CA -0.312 55.060 55.300 0.120 0.000 1.150 29 M CB 0.970 33.660 32.600 0.149 0.000 1.530 29 M HN -0.026 nan 8.290 nan 0.000 0.459 30 Q N 2.583 122.437 119.800 0.091 0.000 2.332 30 Q HA 0.362 4.702 4.340 -0.001 0.000 0.263 30 Q C -2.339 173.677 176.000 0.026 0.000 0.979 30 Q CA -1.451 54.384 55.803 0.054 0.000 0.885 30 Q CB 0.131 28.921 28.738 0.086 0.000 1.218 30 Q HN 0.512 nan 8.270 nan 0.000 0.405 31 P HA -0.057 nan 4.420 nan 0.000 0.265 31 P C -0.622 176.781 177.300 0.172 0.000 1.187 31 P CA 0.112 63.241 63.100 0.049 0.000 0.766 31 P CB 0.432 32.178 31.700 0.076 0.000 0.820 32 V N -0.244 119.710 119.914 0.068 0.000 2.769 32 V HA 0.515 4.635 4.120 -0.001 0.000 0.312 32 V C -0.129 175.856 176.094 -0.181 0.000 1.061 32 V CA -1.322 61.003 62.300 0.042 0.000 0.931 32 V CB 1.964 33.735 31.823 -0.086 0.000 1.010 32 V HN 0.296 nan 8.190 nan 0.000 0.433 33 K N 2.109 122.257 120.400 -0.420 0.000 2.322 33 K HA 0.700 5.019 4.320 -0.001 0.000 0.283 33 K C -0.197 176.210 176.600 -0.320 0.000 1.042 33 K CA 0.354 56.158 56.287 -0.804 0.000 0.958 33 K CB 0.865 32.815 32.500 -0.917 0.000 0.984 33 K HN 1.216 nan 8.250 nan 0.000 0.473 34 A N 3.959 126.508 122.820 -0.452 0.000 2.498 34 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 34 A C -1.696 175.721 177.584 -0.278 0.000 1.075 34 A CA -0.764 51.233 52.037 -0.067 0.000 0.714 34 A CB 0.795 19.857 19.000 0.103 0.000 1.299 34 A HN 0.576 nan 8.150 nan 0.000 0.407 35 F N 0.893 121.003 119.950 0.267 0.000 2.507 35 F HA 0.451 4.978 4.527 -0.001 0.000 0.328 35 F C 0.433 176.109 175.800 -0.206 0.000 1.136 35 F CA -0.521 57.493 58.000 0.023 0.000 0.930 35 F CB 2.325 41.329 39.000 0.007 0.000 1.166 35 F HN 0.525 nan 8.300 nan 0.000 0.436 36 K N 5.311 125.330 120.400 -0.635 0.000 2.219 36 K HA 0.279 4.599 4.320 -0.001 0.000 0.280 36 K C 1.040 177.336 176.600 -0.506 0.000 1.104 36 K CA -0.083 55.555 56.287 -1.082 0.000 0.925 36 K CB 0.285 31.766 32.500 -1.698 0.000 1.261 36 K HN 0.900 nan 8.250 nan 0.000 0.445 37 I N -0.049 120.319 120.570 -0.336 0.000 3.251 37 I HA 0.102 4.272 4.170 -0.001 0.000 0.277 37 I C 0.191 176.187 176.117 -0.202 0.000 1.268 37 I CA 0.276 61.432 61.300 -0.239 0.000 1.449 37 I CB -0.086 37.755 38.000 -0.265 0.000 1.083 37 I HN 0.525 nan 8.210 nan 0.000 0.464 38 H N 0.200 119.062 119.070 -0.347 0.000 3.003 38 H HA 0.334 4.890 4.556 -0.001 0.000 0.327 38 H C -0.721 174.460 175.328 -0.245 0.000 1.353 38 H CA -0.813 55.073 56.048 -0.271 0.000 1.142 38 H CB 0.924 30.535 29.762 -0.251 0.000 1.864 38 H HN 0.056 nan 8.280 nan 0.000 0.529 39 N N 2.502 121.020 118.700 -0.304 0.000 2.294 39 N HA -0.035 4.705 4.740 -0.001 0.000 0.263 39 N C -0.218 175.333 175.510 0.069 0.000 1.281 39 N CA 1.097 54.090 53.050 -0.093 0.000 0.846 39 N CB 0.237 38.685 38.487 -0.065 0.000 1.061 39 N HN 0.640 nan 8.380 nan 0.000 0.478 40 K N 0.736 121.169 120.400 0.056 0.000 3.529 40 K HA -0.202 4.117 4.320 -0.001 0.000 0.313 40 K C -0.576 176.126 176.600 0.169 0.000 1.316 40 K CA 0.982 57.354 56.287 0.142 0.000 0.988 40 K CB -2.002 30.576 32.500 0.130 0.000 1.252 40 K HN 0.627 nan 8.250 nan 0.000 0.438 41 I N 0.090 120.695 120.570 0.059 0.000 2.447 41 I HA 0.357 4.527 4.170 -0.001 0.000 0.287 41 I C -0.458 175.633 176.117 -0.044 0.000 1.023 41 I CA -0.740 60.591 61.300 0.051 0.000 1.083 41 I CB 1.173 39.135 38.000 -0.063 0.000 1.245 41 I HN -0.082 nan 8.210 nan 0.000 0.434 42 W N 5.037 126.313 121.300 -0.041 0.000 2.781 42 W HA 0.697 5.357 4.660 -0.001 0.000 0.345 42 W C -0.867 175.681 176.519 0.048 0.000 1.085 42 W CA -0.757 56.587 57.345 -0.002 0.000 1.198 42 W CB 1.670 31.130 29.460 0.000 0.000 1.423 42 W HN -0.032 nan 8.180 nan 0.000 0.532 43 V N 4.053 124.194 119.914 0.379 0.000 2.448 43 V HA 0.462 4.581 4.120 -0.001 0.000 0.295 43 V C -0.397 175.978 176.094 0.469 0.000 1.025 43 V CA -0.939 61.588 62.300 0.378 0.000 0.859 43 V CB 1.361 33.361 31.823 0.295 0.000 0.988 43 V HN 0.361 nan 8.190 nan 0.000 0.431 44 I N 6.741 127.552 120.570 0.401 0.000 2.405 44 I HA 0.339 4.509 4.170 -0.001 0.000 0.280 44 I C -2.346 173.900 176.117 0.215 0.000 1.027 44 I CA -1.807 59.686 61.300 0.322 0.000 1.161 44 I CB 2.375 40.514 38.000 0.231 0.000 1.300 44 I HN 0.440 nan 8.210 nan 0.000 0.463 45 P HA 0.155 nan 4.420 nan 0.000 0.225 45 P C -0.639 176.521 177.300 -0.232 0.000 1.768 45 P CA 0.248 63.235 63.100 -0.188 0.000 0.943 45 P CB 0.009 31.702 31.700 -0.011 0.000 1.936 46 E N 0.788 120.910 120.200 -0.131 0.000 2.343 46 E HA 0.357 4.707 4.350 -0.001 0.000 0.270 46 E C 0.101 176.692 176.600 -0.015 0.000 0.895 46 E CA -0.954 55.437 56.400 -0.016 0.000 0.767 46 E CB 1.768 31.601 29.700 0.222 0.000 1.248 46 E HN 0.061 nan 8.360 nan 0.000 0.440 47 R N 1.157 121.644 120.500 -0.020 0.000 2.590 47 R HA 0.064 4.404 4.340 -0.001 0.000 0.274 47 R C -0.065 176.247 176.300 0.021 0.000 1.061 47 R CA -0.248 55.855 56.100 0.004 0.000 1.081 47 R CB 0.087 30.376 30.300 -0.019 0.000 0.984 47 R HN 0.418 nan 8.270 nan 0.000 0.448 48 D N 1.757 122.185 120.400 0.047 0.000 2.455 48 D HA -0.006 4.634 4.640 -0.001 0.000 0.234 48 D C 0.496 176.674 176.300 -0.204 0.000 1.224 48 D CA 0.061 54.074 54.000 0.021 0.000 0.999 48 D CB 0.318 41.186 40.800 0.114 0.000 1.072 48 D HN 0.502 nan 8.370 nan 0.000 0.514 49 T N -0.026 114.155 114.554 -0.622 0.000 3.145 49 T HA 0.140 4.489 4.350 -0.001 0.000 0.255 49 T C 1.019 175.287 174.700 -0.720 0.000 1.039 49 T CA -0.260 61.446 62.100 -0.658 0.000 0.928 49 T CB -0.382 68.083 68.868 -0.671 0.000 1.029 49 T HN 0.174 nan 8.240 nan 0.000 0.554 50 F N 1.630 121.550 119.950 -0.050 0.000 2.514 50 F HA 0.219 4.746 4.527 -0.000 0.000 0.281 50 F C 2.662 178.337 175.800 -0.209 0.000 1.060 50 F CA 0.506 58.477 58.000 -0.050 0.000 1.397 50 F CB -0.610 38.401 39.000 0.019 0.000 1.129 50 F HN 0.264 nan 8.300 nan 0.000 0.620 51 T N -2.480 111.942 114.554 -0.219 0.000 3.100 51 T HA 0.073 4.423 4.350 -0.001 0.000 0.253 51 T C 0.487 174.657 174.700 -0.883 0.000 1.118 51 T CA 0.219 61.846 62.100 -0.788 0.000 1.058 51 T CB -0.418 68.059 68.868 -0.651 0.000 0.953 51 T HN 0.014 nan 8.240 nan 0.000 0.515 52 N N 1.693 120.103 118.700 -0.484 0.000 2.524 52 N HA 0.393 5.132 4.740 -0.001 0.000 0.261 52 N C -2.443 172.926 175.510 -0.235 0.000 0.998 52 N CA -2.514 50.321 53.050 -0.359 0.000 0.915 52 N CB 2.105 40.460 38.487 -0.220 0.000 1.187 52 N HN -0.112 nan 8.380 nan 0.000 0.507 53 P HA -0.108 nan 4.420 nan 0.000 0.218 53 P C 0.078 177.348 177.300 -0.050 0.000 1.146 53 P CA 1.345 64.399 63.100 -0.077 0.000 0.813 53 P CB 0.380 32.071 31.700 -0.015 0.000 0.778 54 E N -0.803 119.368 120.200 -0.048 0.000 2.502 54 E HA 0.002 4.351 4.350 -0.001 0.000 0.194 54 E C 0.222 176.799 176.600 -0.040 0.000 1.062 54 E CA 0.288 56.672 56.400 -0.028 0.000 0.867 54 E CB -0.092 29.607 29.700 -0.002 0.000 0.888 54 E HN 0.405 nan 8.360 nan 0.000 0.510 55 E N 0.106 120.265 120.200 -0.068 0.000 3.303 55 E HA 0.159 4.508 4.350 -0.001 0.000 0.215 55 E C 0.113 176.651 176.600 -0.103 0.000 1.181 55 E CA -0.309 56.049 56.400 -0.070 0.000 0.998 55 E CB 1.184 30.844 29.700 -0.067 0.000 1.312 55 E HN 0.209 nan 8.360 nan 0.000 0.412 56 G N 1.922 110.668 108.800 -0.090 0.000 3.088 56 G HA2 0.012 3.972 3.960 -0.001 0.000 0.217 56 G HA3 0.012 3.972 3.960 -0.001 0.000 0.217 56 G C 0.157 174.987 174.900 -0.115 0.000 1.159 56 G CA 0.095 45.127 45.100 -0.114 0.000 0.760 56 G HN 0.464 nan 8.290 nan 0.000 0.550 57 D N -1.712 118.635 120.400 -0.088 0.000 2.664 57 D HA 0.342 4.982 4.640 -0.001 0.000 0.292 57 D C 0.283 176.558 176.300 -0.042 0.000 1.214 57 D CA -0.833 53.126 54.000 -0.069 0.000 0.932 57 D CB 0.473 41.244 40.800 -0.049 0.000 1.420 57 D HN -0.113 nan 8.370 nan 0.000 0.471 58 L N -0.332 120.880 121.223 -0.018 0.000 2.910 58 L HA 0.377 4.716 4.340 -0.001 0.000 0.252 58 L C -0.113 176.784 176.870 0.044 0.000 1.195 58 L CA -0.474 54.382 54.840 0.027 0.000 1.003 58 L CB -0.788 41.290 42.059 0.032 0.000 1.328 58 L HN 0.251 nan 8.230 nan 0.000 0.540 59 N N 0.922 119.616 118.700 -0.009 0.000 2.530 59 N HA 0.268 5.008 4.740 -0.001 0.000 0.277 59 N C -2.416 173.004 175.510 -0.150 0.000 1.168 59 N CA -1.428 51.581 53.050 -0.069 0.000 0.979 59 N CB 0.639 39.078 38.487 -0.080 0.000 1.141 59 N HN -0.123 nan 8.380 nan 0.000 0.459 60 P HA 0.068 nan 4.420 nan 0.000 0.267 60 P C -2.417 174.662 177.300 -0.368 0.000 1.200 60 P CA -0.699 61.921 63.100 -0.800 0.000 0.772 60 P CB -0.093 31.022 31.700 -0.975 0.000 0.855 61 P HA 0.114 nan 4.420 nan 0.000 0.272 61 P C -1.783 175.444 177.300 -0.123 0.000 1.223 61 P CA -1.225 61.801 63.100 -0.124 0.000 0.784 61 P CB -0.317 31.354 31.700 -0.049 0.000 0.923 62 P HA -0.112 nan 4.420 nan 0.000 0.214 62 P C 0.391 177.655 177.300 -0.061 0.000 1.163 62 P CA 1.682 64.741 63.100 -0.068 0.000 0.889 62 P CB 0.168 31.840 31.700 -0.047 0.000 0.790 63 E N -0.327 119.846 120.200 -0.045 0.000 2.151 63 E HA 0.533 4.883 4.350 -0.001 0.000 0.275 63 E C -0.679 175.904 176.600 -0.028 0.000 0.936 63 E CA -1.101 55.279 56.400 -0.034 0.000 0.777 63 E CB 0.901 30.588 29.700 -0.021 0.000 1.108 63 E HN 0.116 nan 8.360 nan 0.000 0.401 64 A N 4.797 127.600 122.820 -0.027 0.000 2.565 64 A HA 0.066 4.386 4.320 -0.001 0.000 0.237 64 A C 0.116 177.714 177.584 0.022 0.000 1.053 64 A CA 0.066 52.099 52.037 -0.007 0.000 0.755 64 A CB -0.195 18.802 19.000 -0.004 0.000 0.980 64 A HN 0.602 nan 8.150 nan 0.000 0.506 65 K N 2.869 123.304 120.400 0.058 0.000 2.368 65 K HA 0.137 4.457 4.320 -0.001 0.000 0.282 65 K C -0.568 176.058 176.600 0.043 0.000 1.035 65 K CA -0.048 56.274 56.287 0.057 0.000 0.973 65 K CB 0.606 33.155 32.500 0.081 0.000 0.957 65 K HN 0.674 nan 8.250 nan 0.000 0.474 66 Q N 2.530 122.347 119.800 0.029 0.000 3.026 66 Q HA 0.103 4.443 4.340 -0.001 0.000 0.258 66 Q C -0.212 175.801 176.000 0.021 0.000 1.388 66 Q CA -0.507 55.309 55.803 0.022 0.000 1.000 66 Q CB 0.039 28.785 28.738 0.014 0.000 1.634 66 Q HN 0.574 nan 8.270 nan 0.000 0.571 67 V N -2.210 117.721 119.914 0.028 0.000 3.160 67 V HA 0.483 4.603 4.120 -0.001 0.000 0.310 67 V C -2.178 173.938 176.094 0.036 0.000 1.181 67 V CA -1.860 60.456 62.300 0.027 0.000 1.047 67 V CB 1.004 32.843 31.823 0.027 0.000 1.068 67 V HN 0.160 nan 8.190 nan 0.000 0.441 68 P HA 0.080 nan 4.420 nan 0.000 0.216 68 P C 0.029 177.368 177.300 0.065 0.000 1.150 68 P CA 1.260 64.393 63.100 0.056 0.000 0.837 68 P CB 0.166 31.908 31.700 0.070 0.000 0.786 69 V N -1.746 118.217 119.914 0.081 0.000 3.000 69 V HA 0.560 4.679 4.120 -0.001 0.000 0.300 69 V C -1.515 174.593 176.094 0.022 0.000 1.251 69 V CA -0.275 62.054 62.300 0.049 0.000 0.972 69 V CB 2.213 34.049 31.823 0.021 0.000 1.065 69 V HN 0.164 nan 8.190 nan 0.000 0.431 70 S N 4.983 120.674 115.700 -0.015 0.000 2.618 70 S HA 0.861 5.331 4.470 -0.001 0.000 0.277 70 S C -1.498 173.020 174.600 -0.137 0.000 1.138 70 S CA -0.698 57.434 58.200 -0.114 0.000 0.844 70 S CB 2.123 65.283 63.200 -0.066 0.000 1.127 70 S HN 1.451 nan 8.310 nan 0.000 0.474 71 Y N 0.478 120.444 120.300 -0.557 0.000 2.358 71 Y HA 0.580 5.129 4.550 -0.001 0.000 0.324 71 Y C -2.263 173.254 175.900 -0.638 0.000 1.123 71 Y CA -0.732 57.084 58.100 -0.473 0.000 1.067 71 Y CB 1.219 39.398 38.460 -0.468 0.000 1.230 71 Y HN 0.813 nan 8.280 nan 0.000 0.429 72 Y N 4.010 123.980 120.300 -0.551 0.000 2.429 72 Y HA 0.556 5.106 4.550 -0.001 0.000 0.342 72 Y C -0.558 175.091 175.900 -0.417 0.000 1.004 72 Y CA -0.965 56.925 58.100 -0.350 0.000 1.075 72 Y CB 1.910 40.236 38.460 -0.223 0.000 1.214 72 Y HN 0.541 nan 8.280 nan 0.000 0.455 73 D N 0.489 120.876 120.400 -0.021 0.000 2.362 73 D HA 0.031 4.670 4.640 -0.001 0.000 0.228 73 D C 0.217 176.591 176.300 0.123 0.000 1.326 73 D CA -0.159 53.862 54.000 0.036 0.000 0.927 73 D CB 0.540 41.403 40.800 0.105 0.000 1.501 73 D HN 0.456 nan 8.370 nan 0.000 0.519 74 S N 0.956 116.707 115.700 0.086 0.000 2.537 74 S HA -0.152 4.318 4.470 -0.001 0.000 0.240 74 S C 1.605 176.254 174.600 0.083 0.000 0.981 74 S CA 1.489 59.736 58.200 0.080 0.000 0.948 74 S CB -0.462 62.762 63.200 0.041 0.000 0.759 74 S HN 0.512 nan 8.310 nan 0.000 0.531 75 T N -2.661 111.957 114.554 0.107 0.000 3.065 75 T HA 0.149 4.498 4.350 -0.001 0.000 0.252 75 T C 0.441 175.219 174.700 0.130 0.000 1.099 75 T CA -0.487 61.670 62.100 0.096 0.000 1.063 75 T CB -0.660 68.260 68.868 0.086 0.000 0.948 75 T HN 0.421 nan 8.240 nan 0.000 0.506 76 Y N 2.647 123.001 120.300 0.090 0.000 2.610 76 Y HA 0.360 4.909 4.550 -0.001 0.000 0.332 76 Y C 0.634 176.581 175.900 0.080 0.000 1.201 76 Y CA -1.768 56.406 58.100 0.124 0.000 1.465 76 Y CB 0.140 38.719 38.460 0.199 0.000 1.283 76 Y HN 0.183 nan 8.280 nan 0.000 0.563 77 L N 4.604 125.382 121.223 -0.741 0.000 3.608 77 L HA -0.274 4.066 4.340 -0.001 0.000 0.422 77 L C 0.628 177.314 176.870 -0.307 0.000 1.260 77 L CA 1.566 56.004 54.840 -0.670 0.000 0.889 77 L CB -1.822 39.675 42.059 -0.937 0.000 1.821 77 L HN 0.794 nan 8.230 nan 0.000 0.884 78 S N -4.015 111.582 115.700 -0.172 0.000 2.526 78 S HA 0.337 4.807 4.470 -0.001 0.000 0.220 78 S C 0.747 175.306 174.600 -0.068 0.000 1.017 78 S CA 0.348 58.497 58.200 -0.086 0.000 0.930 78 S CB 0.412 63.595 63.200 -0.028 0.000 0.856 78 S HN 0.798 nan 8.310 nan 0.000 0.497 79 T N -0.599 113.903 114.554 -0.086 0.000 2.952 79 T HA 0.495 4.844 4.350 -0.001 0.000 0.286 79 T C 0.107 174.733 174.700 -0.124 0.000 1.024 79 T CA -0.497 61.568 62.100 -0.060 0.000 1.029 79 T CB 1.255 70.108 68.868 -0.024 0.000 1.094 79 T HN -0.176 nan 8.240 nan 0.000 0.515 80 D N 0.887 121.245 120.400 -0.069 0.000 2.123 80 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 80 D C 1.780 178.011 176.300 -0.115 0.000 0.992 80 D CA 1.265 55.206 54.000 -0.098 0.000 0.833 80 D CB -0.332 40.537 40.800 0.114 0.000 0.954 80 D HN 0.522 nan 8.370 nan 0.000 0.455 81 N N 0.770 119.445 118.700 -0.042 0.000 2.120 81 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 81 N C 1.619 177.099 175.510 -0.050 0.000 1.024 81 N CA 0.815 53.852 53.050 -0.021 0.000 0.852 81 N CB -0.162 38.327 38.487 0.002 0.000 1.003 81 N HN 0.376 nan 8.380 nan 0.000 0.424 82 E N 0.520 120.675 120.200 -0.074 0.000 2.072 82 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 82 E C 1.687 178.219 176.600 -0.113 0.000 0.985 82 E CA 0.915 57.274 56.400 -0.069 0.000 0.801 82 E CB 0.002 29.644 29.700 -0.096 0.000 0.750 82 E HN 0.375 nan 8.360 nan 0.000 0.452 83 K N 0.686 120.924 120.400 -0.270 0.000 2.097 83 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 83 K C 1.870 178.321 176.600 -0.248 0.000 1.049 83 K CA 1.453 57.495 56.287 -0.410 0.000 0.933 83 K CB -0.096 31.819 32.500 -0.974 0.000 0.717 83 K HN 0.045 nan 8.250 nan 0.000 0.442 84 D N 1.042 121.341 120.400 -0.169 0.000 2.097 84 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 84 D C 1.748 178.047 176.300 -0.002 0.000 0.989 84 D CA 1.258 55.254 54.000 -0.007 0.000 0.827 84 D CB -0.105 40.722 40.800 0.047 0.000 0.966 84 D HN 0.047 nan 8.370 nan 0.000 0.456 85 N N -1.466 117.237 118.700 0.004 0.000 2.223 85 N HA -0.211 4.529 4.740 -0.001 0.000 0.185 85 N C 1.592 177.130 175.510 0.046 0.000 1.016 85 N CA 0.982 54.043 53.050 0.017 0.000 0.863 85 N CB -0.316 38.181 38.487 0.017 0.000 0.983 85 N HN 0.310 nan 8.380 nan 0.000 0.429 86 Y N 0.154 120.425 120.300 -0.047 0.000 2.220 86 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 86 Y C 1.990 177.894 175.900 0.008 0.000 1.129 86 Y CA 1.095 59.193 58.100 -0.004 0.000 1.161 86 Y CB -0.480 37.968 38.460 -0.019 0.000 0.997 86 Y HN 0.148 nan 8.280 nan 0.000 0.522 87 L N 0.859 122.172 121.223 0.151 0.000 2.056 87 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 87 L C 2.102 178.935 176.870 -0.061 0.000 1.078 87 L CA 1.875 56.721 54.840 0.011 0.000 0.749 87 L CB -0.680 41.274 42.059 -0.175 0.000 0.901 87 L HN 0.085 nan 8.230 nan 0.000 0.433 88 K N -0.665 119.705 120.400 -0.050 0.000 2.097 88 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 88 K C 2.001 178.581 176.600 -0.032 0.000 1.050 88 K CA 1.057 57.320 56.287 -0.040 0.000 0.938 88 K CB -0.590 31.894 32.500 -0.026 0.000 0.718 88 K HN 0.543 nan 8.250 nan 0.000 0.442 89 G N 0.917 109.686 108.800 -0.051 0.000 2.404 89 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 89 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 89 G C 1.573 176.455 174.900 -0.030 0.000 1.174 89 G CA 0.572 45.643 45.100 -0.049 0.000 0.780 89 G HN 0.072 nan 8.290 nan 0.000 0.537 90 V N 1.055 120.917 119.914 -0.086 0.000 2.343 90 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 90 V C 3.173 179.365 176.094 0.163 0.000 1.051 90 V CA 2.376 64.692 62.300 0.027 0.000 1.036 90 V CB -0.931 30.873 31.823 -0.032 0.000 0.654 90 V HN 0.386 nan 8.190 nan 0.000 0.451 91 T N -0.647 113.953 114.554 0.076 0.000 2.746 91 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 91 T C 1.957 176.717 174.700 0.101 0.000 1.039 91 T CA 1.814 63.958 62.100 0.074 0.000 1.142 91 T CB -0.198 68.661 68.868 -0.015 0.000 0.866 91 T HN 0.445 nan 8.240 nan 0.000 0.444 92 K N 0.678 121.113 120.400 0.058 0.000 2.057 92 K HA 0.001 4.321 4.320 -0.001 0.000 0.207 92 K C 2.171 178.804 176.600 0.056 0.000 1.049 92 K CA 1.005 57.320 56.287 0.047 0.000 0.931 92 K CB -0.248 32.266 32.500 0.023 0.000 0.714 92 K HN 0.293 nan 8.250 nan 0.000 0.440 93 L N -0.177 121.076 121.223 0.050 0.000 2.093 93 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 93 L C 2.207 179.042 176.870 -0.058 0.000 1.085 93 L CA 1.013 55.842 54.840 -0.019 0.000 0.755 93 L CB -0.429 41.591 42.059 -0.065 0.000 0.904 93 L HN 0.133 nan 8.230 nan 0.000 0.435 94 F N 0.554 120.470 119.950 -0.058 0.000 2.095 94 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 94 F C 2.726 178.527 175.800 0.000 0.000 1.104 94 F CA 1.363 59.333 58.000 -0.049 0.000 1.232 94 F CB -0.215 38.743 39.000 -0.069 0.000 0.987 94 F HN 0.052 nan 8.300 nan 0.000 0.475 95 E N -0.050 120.257 120.200 0.178 0.000 2.110 95 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 95 E C 2.245 178.927 176.600 0.137 0.000 0.988 95 E CA 0.977 57.463 56.400 0.144 0.000 0.804 95 E CB -0.515 29.237 29.700 0.087 0.000 0.745 95 E HN 0.386 nan 8.360 nan 0.000 0.458 96 R N 0.678 121.222 120.500 0.074 0.000 2.081 96 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 96 R C 2.459 178.771 176.300 0.020 0.000 1.131 96 R CA 1.101 57.223 56.100 0.037 0.000 0.960 96 R CB -0.242 30.065 30.300 0.011 0.000 0.856 96 R HN 0.110 nan 8.270 nan 0.000 0.436 97 I N -0.434 120.134 120.570 -0.004 0.000 2.252 97 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 97 I C 2.011 178.141 176.117 0.021 0.000 1.102 97 I CA 1.172 62.450 61.300 -0.036 0.000 1.385 97 I CB -0.328 37.592 38.000 -0.133 0.000 1.064 97 I HN 0.248 nan 8.210 nan 0.000 0.414 98 Y N 1.596 121.879 120.300 -0.029 0.000 2.333 98 Y HA -0.250 4.300 4.550 -0.001 0.000 0.290 98 Y C 2.757 178.652 175.900 -0.009 0.000 1.144 98 Y CA 1.363 59.456 58.100 -0.011 0.000 1.228 98 Y CB -0.189 38.281 38.460 0.017 0.000 0.985 98 Y HN 0.238 nan 8.280 nan 0.000 0.542 99 S N -1.017 114.709 115.700 0.043 0.000 2.507 99 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 99 S C 0.894 175.445 174.600 -0.082 0.000 0.988 99 S CA 0.380 58.571 58.200 -0.015 0.000 0.944 99 S CB -1.240 61.982 63.200 0.037 0.000 0.762 99 S HN 0.446 nan 8.310 nan 0.000 0.526 100 T N -1.256 113.237 114.554 -0.101 0.000 2.902 100 T HA 0.461 4.811 4.350 -0.001 0.000 0.283 100 T C 0.130 174.746 174.700 -0.141 0.000 1.009 100 T CA -0.644 61.397 62.100 -0.099 0.000 1.051 100 T CB 1.384 70.209 68.868 -0.072 0.000 0.999 100 T HN -0.123 nan 8.240 nan 0.000 0.474 101 D N 0.447 120.778 120.400 -0.114 0.000 2.123 101 D HA -0.085 4.555 4.640 -0.001 0.000 0.196 101 D C 1.858 178.092 176.300 -0.109 0.000 0.992 101 D CA 0.838 54.767 54.000 -0.117 0.000 0.833 101 D CB -0.253 40.497 40.800 -0.083 0.000 0.954 101 D HN 0.435 nan 8.370 nan 0.000 0.455 102 L N 0.460 121.631 121.223 -0.088 0.000 2.046 102 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 102 L C 2.171 178.991 176.870 -0.084 0.000 1.077 102 L CA 1.979 56.773 54.840 -0.077 0.000 0.747 102 L CB -0.867 41.152 42.059 -0.067 0.000 0.896 102 L HN 0.086 nan 8.230 nan 0.000 0.432 103 G N -1.196 107.548 108.800 -0.094 0.000 2.408 103 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 103 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 103 G C 1.803 176.655 174.900 -0.079 0.000 1.150 103 G CA 0.647 45.697 45.100 -0.083 0.000 0.776 103 G HN 0.391 nan 8.290 nan 0.000 0.542 104 R N -0.378 120.017 120.500 -0.175 0.000 2.092 104 R HA 0.048 4.388 4.340 -0.001 0.000 0.231 104 R C 2.545 178.797 176.300 -0.080 0.000 1.119 104 R CA 1.251 57.212 56.100 -0.231 0.000 0.970 104 R CB -0.256 29.776 30.300 -0.446 0.000 0.864 104 R HN 0.368 nan 8.270 nan 0.000 0.440 105 M N 0.239 119.793 119.600 -0.078 0.000 2.067 105 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 105 M C 2.248 178.534 176.300 -0.023 0.000 1.069 105 M CA 1.319 56.594 55.300 -0.043 0.000 1.117 105 M CB -0.371 32.198 32.600 -0.052 0.000 1.334 105 M HN 0.209 nan 8.290 nan 0.000 0.407 106 L N 0.666 121.868 121.223 -0.035 0.000 2.046 106 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 106 L C 2.052 178.930 176.870 0.013 0.000 1.077 106 L CA 1.842 56.665 54.840 -0.028 0.000 0.747 106 L CB -0.574 41.451 42.059 -0.058 0.000 0.896 106 L HN 0.257 nan 8.230 nan 0.000 0.432 107 L N -1.205 120.036 121.223 0.030 0.000 2.093 107 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 107 L C 2.337 179.245 176.870 0.063 0.000 1.085 107 L CA 1.576 56.453 54.840 0.062 0.000 0.755 107 L CB -0.960 41.160 42.059 0.101 0.000 0.904 107 L HN 0.281 nan 8.230 nan 0.000 0.435 108 T N -1.047 113.549 114.554 0.070 0.000 2.708 108 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 108 T C 2.156 176.921 174.700 0.108 0.000 1.037 108 T CA 1.680 63.833 62.100 0.089 0.000 1.146 108 T CB -0.124 68.790 68.868 0.075 0.000 0.865 108 T HN 0.253 nan 8.240 nan 0.000 0.435 109 S N 1.073 116.831 115.700 0.096 0.000 2.370 109 S HA -0.025 4.445 4.470 -0.001 0.000 0.226 109 S C 2.044 176.805 174.600 0.269 0.000 1.033 109 S CA 0.918 59.210 58.200 0.153 0.000 1.011 109 S CB -0.456 62.759 63.200 0.025 0.000 0.852 109 S HN 0.405 nan 8.310 nan 0.000 0.457 110 I N 1.063 121.745 120.570 0.188 0.000 2.127 110 I HA -0.172 3.998 4.170 -0.001 0.000 0.241 110 I C 2.179 178.392 176.117 0.160 0.000 1.075 110 I CA 1.030 62.445 61.300 0.192 0.000 1.334 110 I CB -0.490 37.592 38.000 0.136 0.000 1.040 110 I HN 0.146 nan 8.210 nan 0.000 0.405 111 V N 0.659 120.653 119.914 0.134 0.000 2.407 111 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 111 V C 2.391 178.553 176.094 0.113 0.000 1.055 111 V CA 1.800 64.175 62.300 0.126 0.000 1.049 111 V CB -0.767 31.142 31.823 0.144 0.000 0.662 111 V HN 0.375 nan 8.190 nan 0.000 0.455 112 R N 0.195 120.774 120.500 0.132 0.000 2.276 112 R HA 0.036 4.375 4.340 -0.001 0.000 0.203 112 R C 1.793 178.118 176.300 0.042 0.000 1.017 112 R CA 0.713 56.880 56.100 0.111 0.000 1.010 112 R CB -0.295 30.103 30.300 0.163 0.000 0.900 112 R HN 0.533 nan 8.270 nan 0.000 0.469 113 G N 1.180 109.981 108.800 0.003 0.000 3.452 113 G HA2 0.106 4.065 3.960 -0.001 0.000 0.258 113 G HA3 0.106 4.065 3.960 -0.001 0.000 0.258 113 G C 0.205 174.993 174.900 -0.187 0.000 1.305 113 G CA -0.398 44.505 45.100 -0.329 0.000 1.514 113 G HN 0.126 nan 8.290 nan 0.000 0.593 114 I N 1.238 121.765 120.570 -0.071 0.000 2.741 114 I HA 0.033 4.203 4.170 -0.001 0.000 0.288 114 I C -1.693 174.447 176.117 0.040 0.000 1.192 114 I CA -1.373 59.938 61.300 0.018 0.000 1.426 114 I CB 0.857 38.883 38.000 0.044 0.000 1.367 114 I HN 0.056 nan 8.210 nan 0.000 0.563 115 P HA -0.118 nan 4.420 nan 0.000 0.261 115 P C -0.346 177.085 177.300 0.219 0.000 1.173 115 P CA 0.040 63.225 63.100 0.141 0.000 0.760 115 P CB 0.227 32.007 31.700 0.133 0.000 0.783 116 F N 3.482 123.454 119.950 0.037 0.000 2.553 116 F HA 0.136 4.663 4.527 -0.001 0.000 0.356 116 F C -0.058 175.790 175.800 0.081 0.000 1.142 116 F CA -0.256 57.725 58.000 -0.032 0.000 1.322 116 F CB 0.255 39.060 39.000 -0.327 0.000 1.126 116 F HN 0.335 nan 8.300 nan 0.000 0.599 117 W N 5.558 126.220 121.300 -1.062 0.000 1.864 117 W HA 0.371 5.030 4.660 -0.001 0.000 0.425 117 W C 0.826 176.726 176.519 -1.031 0.000 0.791 117 W CA -0.787 56.068 57.345 -0.816 0.000 1.650 117 W CB 0.509 29.590 29.460 -0.632 0.000 1.791 117 W HN 0.667 nan 8.180 nan 0.000 0.266 118 G N 0.267 108.802 108.800 -0.442 0.000 3.707 118 G HA2 0.243 4.203 3.960 -0.001 0.000 0.286 118 G HA3 0.243 4.203 3.960 -0.001 0.000 0.286 118 G C 1.138 176.087 174.900 0.082 0.000 1.112 118 G CA 0.064 45.100 45.100 -0.107 0.000 0.861 118 G HN 0.511 nan 8.290 nan 0.000 0.534 119 G N -0.137 108.630 108.800 -0.056 0.000 2.939 119 G HA2 0.193 4.153 3.960 -0.001 0.000 0.210 119 G HA3 0.193 4.153 3.960 -0.001 0.000 0.210 119 G C 0.767 175.655 174.900 -0.020 0.000 1.160 119 G CA 0.256 45.334 45.100 -0.037 0.000 0.770 119 G HN 0.434 nan 8.290 nan 0.000 0.543 120 S N 0.328 116.025 115.700 -0.006 0.000 2.565 120 S HA 0.323 4.792 4.470 -0.001 0.000 0.276 120 S C 1.649 176.273 174.600 0.041 0.000 1.326 120 S CA 0.363 58.570 58.200 0.011 0.000 1.045 120 S CB 0.957 64.171 63.200 0.022 0.000 0.918 120 S HN 0.320 nan 8.310 nan 0.000 0.505 121 T N 2.211 116.783 114.554 0.030 0.000 3.122 121 T HA 0.377 4.727 4.350 -0.001 0.000 0.250 121 T C 0.215 174.938 174.700 0.038 0.000 1.067 121 T CA -0.062 62.061 62.100 0.038 0.000 0.966 121 T CB -0.568 68.317 68.868 0.029 0.000 1.002 121 T HN 0.458 nan 8.240 nan 0.000 0.542 122 I N 2.906 123.498 120.570 0.036 0.000 2.418 122 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 122 I C 0.575 176.719 176.117 0.046 0.000 1.008 122 I CA -0.943 60.379 61.300 0.036 0.000 1.104 122 I CB 2.121 40.137 38.000 0.027 0.000 1.264 122 I HN 0.025 nan 8.210 nan 0.000 0.438 123 D N 1.921 122.352 120.400 0.051 0.000 2.348 123 D HA -0.157 4.482 4.640 -0.001 0.000 0.216 123 D C 1.537 177.870 176.300 0.055 0.000 0.970 123 D CA 0.923 54.960 54.000 0.062 0.000 0.889 123 D CB -0.040 40.799 40.800 0.065 0.000 0.912 123 D HN 0.476 nan 8.370 nan 0.000 0.524 124 T N -1.219 113.361 114.554 0.043 0.000 3.113 124 T HA 0.040 4.389 4.350 -0.001 0.000 0.256 124 T C 0.104 174.826 174.700 0.037 0.000 1.131 124 T CA 0.029 62.151 62.100 0.037 0.000 1.074 124 T CB -0.089 68.796 68.868 0.029 0.000 0.944 124 T HN 0.163 nan 8.240 nan 0.000 0.516 125 E N 0.512 120.737 120.200 0.041 0.000 2.238 125 E HA 0.500 4.850 4.350 -0.001 0.000 0.267 125 E C -1.630 175.003 176.600 0.055 0.000 0.887 125 E CA -0.841 55.585 56.400 0.043 0.000 0.769 125 E CB 2.187 31.908 29.700 0.035 0.000 1.187 125 E HN 0.076 nan 8.360 nan 0.000 0.416 126 L N 3.010 124.278 121.223 0.076 0.000 2.282 126 L HA 0.424 4.764 4.340 -0.001 0.000 0.288 126 L C -0.859 176.139 176.870 0.213 0.000 1.033 126 L CA 0.046 54.953 54.840 0.113 0.000 0.807 126 L CB 0.726 42.838 42.059 0.089 0.000 1.209 126 L HN 0.393 nan 8.230 nan 0.000 0.423 127 K N 3.490 123.951 120.400 0.103 0.000 2.469 127 K HA 0.507 4.826 4.320 -0.001 0.000 0.254 127 K C -1.385 174.905 176.600 -0.516 0.000 0.939 127 K CA -0.788 55.423 56.287 -0.127 0.000 0.812 127 K CB 2.294 34.720 32.500 -0.124 0.000 1.301 127 K HN 0.429 nan 8.250 nan 0.000 0.433 128 V N 4.431 123.597 119.914 -1.247 0.000 3.096 128 V HA 0.205 4.325 4.120 -0.001 0.000 0.306 128 V C -0.045 175.672 176.094 -0.629 0.000 1.088 128 V CA -0.052 61.365 62.300 -1.472 0.000 1.129 128 V CB 0.677 31.552 31.823 -1.579 0.000 1.014 128 V HN 0.643 nan 8.190 nan 0.000 0.486 129 I N 5.044 125.360 120.570 -0.422 0.000 2.291 129 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 129 I C 0.766 176.774 176.117 -0.180 0.000 1.050 129 I CA -0.382 60.800 61.300 -0.196 0.000 1.245 129 I CB 1.132 39.100 38.000 -0.053 0.000 1.405 129 I HN 0.821 nan 8.210 nan 0.000 0.478 130 D N 2.608 122.905 120.400 -0.172 0.000 2.384 130 D HA -0.173 4.467 4.640 -0.001 0.000 0.222 130 D C 1.488 177.721 176.300 -0.112 0.000 0.976 130 D CA 0.894 54.804 54.000 -0.151 0.000 0.915 130 D CB -0.318 40.401 40.800 -0.135 0.000 0.896 130 D HN 0.556 nan 8.370 nan 0.000 0.523 131 T N -3.512 110.989 114.554 -0.088 0.000 3.148 131 T HA 0.036 4.386 4.350 -0.001 0.000 0.253 131 T C 0.912 175.599 174.700 -0.022 0.000 1.134 131 T CA -0.288 61.766 62.100 -0.077 0.000 1.051 131 T CB -0.288 68.544 68.868 -0.059 0.000 0.959 131 T HN -0.049 nan 8.240 nan 0.000 0.525 132 N N 0.972 119.659 118.700 -0.023 0.000 2.378 132 N HA 0.280 5.020 4.740 -0.001 0.000 0.243 132 N C -0.678 174.828 175.510 -0.007 0.000 1.137 132 N CA -0.146 52.912 53.050 0.014 0.000 0.862 132 N CB -0.136 38.366 38.487 0.024 0.000 1.116 132 N HN 0.441 nan 8.380 nan 0.000 0.499 133 C N 0.151 119.429 119.300 -0.036 0.000 3.154 133 C HA 0.696 5.156 4.460 -0.001 0.000 0.312 133 C C 0.012 174.949 174.990 -0.089 0.000 1.349 133 C CA -1.121 57.863 59.018 -0.057 0.000 1.518 133 C CB 1.570 29.271 27.740 -0.065 0.000 1.934 133 C HN 0.340 nan 8.230 nan 0.000 0.462 134 I N -0.596 119.891 120.570 -0.139 0.000 2.785 134 I HA 0.571 4.740 4.170 -0.001 0.000 0.302 134 I C -0.955 175.066 176.117 -0.161 0.000 1.069 134 I CA -0.567 60.614 61.300 -0.197 0.000 1.045 134 I CB 1.649 39.440 38.000 -0.349 0.000 1.236 134 I HN 0.606 nan 8.210 nan 0.000 0.429 135 N N 2.997 121.600 118.700 -0.161 0.000 2.426 135 N HA 0.457 5.197 4.740 -0.001 0.000 0.257 135 N C -1.137 174.323 175.510 -0.082 0.000 1.002 135 N CA -0.612 52.395 53.050 -0.072 0.000 0.942 135 N CB 2.023 40.352 38.487 -0.264 0.000 1.112 135 N HN 0.348 nan 8.380 nan 0.000 0.499 136 V N 4.416 124.335 119.914 0.009 0.000 2.333 136 V HA 0.288 4.408 4.120 -0.001 0.000 0.274 136 V C 0.370 176.514 176.094 0.083 0.000 1.028 136 V CA -0.672 61.617 62.300 -0.018 0.000 0.851 136 V CB 0.628 32.451 31.823 -0.001 0.000 1.000 136 V HN 0.591 nan 8.190 nan 0.000 0.456 137 I N 5.223 125.834 120.570 0.068 0.000 2.556 137 I HA 0.165 4.334 4.170 -0.001 0.000 0.284 137 I C 0.547 176.714 176.117 0.084 0.000 1.114 137 I CA 0.017 61.377 61.300 0.099 0.000 1.418 137 I CB 0.576 38.624 38.000 0.080 0.000 1.394 137 I HN 0.549 nan 8.210 nan 0.000 0.552 138 Q N 7.301 127.144 119.800 0.071 0.000 2.199 138 Q HA 0.293 4.633 4.340 -0.001 0.000 0.232 138 Q C -1.655 174.366 176.000 0.035 0.000 0.969 138 Q CA -1.898 53.933 55.803 0.046 0.000 0.925 138 Q CB 0.354 29.108 28.738 0.027 0.000 1.198 138 Q HN 0.298 nan 8.270 nan 0.000 0.494 139 P HA -0.172 nan 4.420 nan 0.000 0.217 139 P C 0.419 177.724 177.300 0.007 0.000 1.148 139 P CA 1.531 64.640 63.100 0.015 0.000 0.828 139 P CB 0.188 31.894 31.700 0.011 0.000 0.783 140 D N -2.124 118.279 120.400 0.006 0.000 2.349 140 D HA 0.061 4.700 4.640 -0.001 0.000 0.224 140 D C 1.443 177.745 176.300 0.003 0.000 1.029 140 D CA 0.748 54.748 54.000 0.001 0.000 0.879 140 D CB -0.848 39.950 40.800 -0.003 0.000 0.906 140 D HN 0.243 nan 8.370 nan 0.000 0.528 141 G N -0.013 108.794 108.800 0.011 0.000 2.217 141 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.246 141 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.246 141 G C 0.519 175.447 174.900 0.045 0.000 0.990 141 G CA 0.437 45.548 45.100 0.018 0.000 0.627 141 G HN 0.814 nan 8.290 nan 0.000 0.522 142 S N -0.104 115.617 115.700 0.034 0.000 2.641 142 S HA 0.738 5.207 4.470 -0.001 0.000 0.261 142 S C -0.092 174.566 174.600 0.095 0.000 1.257 142 S CA 0.251 58.471 58.200 0.032 0.000 0.983 142 S CB 1.283 64.458 63.200 -0.042 0.000 0.990 142 S HN 1.789 nan 8.310 nan 0.000 0.572 143 Y N -1.225 119.062 120.300 -0.021 0.000 2.581 143 Y HA 0.764 5.314 4.550 -0.001 0.000 0.345 143 Y C -0.626 175.259 175.900 -0.026 0.000 1.036 143 Y CA -1.378 56.706 58.100 -0.026 0.000 1.042 143 Y CB 1.381 39.819 38.460 -0.037 0.000 1.289 143 Y HN 0.986 nan 8.280 nan 0.000 0.471 144 R N 2.470 122.999 120.500 0.048 0.000 2.575 144 R HA 0.561 4.901 4.340 -0.001 0.000 0.293 144 R C -1.435 174.925 176.300 0.100 0.000 0.983 144 R CA -0.648 55.429 56.100 -0.039 0.000 0.887 144 R CB 2.010 32.297 30.300 -0.022 0.000 1.184 144 R HN 0.887 nan 8.270 nan 0.000 0.445 145 S N 2.399 118.141 115.700 0.070 0.000 2.488 145 S HA 0.062 4.532 4.470 -0.001 0.000 0.278 145 S C -0.465 174.152 174.600 0.029 0.000 1.259 145 S CA -0.215 58.030 58.200 0.074 0.000 1.061 145 S CB 0.470 63.703 63.200 0.055 0.000 0.910 145 S HN 0.676 nan 8.310 nan 0.000 0.491 146 E N 3.600 123.807 120.200 0.011 0.000 2.248 146 E HA 0.283 4.633 4.350 -0.001 0.000 0.267 146 E C -0.914 175.704 176.600 0.030 0.000 0.877 146 E CA -0.654 55.770 56.400 0.040 0.000 0.759 146 E CB 1.205 30.948 29.700 0.072 0.000 1.182 146 E HN 0.707 nan 8.360 nan 0.000 0.418 147 E N 3.126 123.370 120.200 0.074 0.000 2.383 147 E HA 0.335 4.685 4.350 -0.001 0.000 0.264 147 E C -0.357 176.309 176.600 0.111 0.000 1.050 147 E CA -0.078 56.371 56.400 0.081 0.000 0.896 147 E CB 0.901 30.685 29.700 0.140 0.000 0.982 147 E HN 0.377 nan 8.360 nan 0.000 0.424 148 L N -0.320 120.955 121.223 0.086 0.000 2.479 148 L HA 0.555 4.894 4.340 -0.001 0.000 0.255 148 L C -0.390 176.537 176.870 0.094 0.000 1.026 148 L CA -1.034 53.886 54.840 0.134 0.000 0.842 148 L CB 1.678 43.822 42.059 0.141 0.000 1.444 148 L HN 0.205 nan 8.230 nan 0.000 0.409 149 N N 0.281 119.048 118.700 0.113 0.000 2.510 149 N HA 0.349 5.088 4.740 -0.001 0.000 0.186 149 N C -0.614 174.927 175.510 0.053 0.000 1.051 149 N CA 0.518 53.618 53.050 0.083 0.000 0.877 149 N CB 0.699 39.244 38.487 0.096 0.000 1.183 149 N HN 0.542 nan 8.380 nan 0.000 0.443 150 L N 0.324 121.583 121.223 0.060 0.000 2.482 150 L HA 0.561 4.901 4.340 -0.001 0.000 0.263 150 L C -1.688 175.190 176.870 0.014 0.000 0.957 150 L CA -0.742 54.115 54.840 0.028 0.000 0.836 150 L CB 2.130 44.253 42.059 0.106 0.000 1.324 150 L HN -0.279 nan 8.230 nan 0.000 0.406 151 V N 5.477 125.323 119.914 -0.113 0.000 2.540 151 V HA 0.573 4.692 4.120 -0.001 0.000 0.302 151 V C -0.509 175.666 176.094 0.135 0.000 1.035 151 V CA -0.581 61.701 62.300 -0.029 0.000 0.873 151 V CB 1.970 33.598 31.823 -0.325 0.000 0.992 151 V HN 0.513 nan 8.190 nan 0.000 0.428 152 I N 5.835 126.554 120.570 0.248 0.000 2.321 152 I HA 0.527 4.697 4.170 -0.001 0.000 0.291 152 I C -0.175 176.195 176.117 0.422 0.000 0.998 152 I CA -0.175 61.328 61.300 0.339 0.000 1.227 152 I CB 1.204 39.423 38.000 0.365 0.000 1.368 152 I HN 0.520 nan 8.210 nan 0.000 0.466 153 I N 3.582 124.417 120.570 0.441 0.000 2.785 153 I HA 0.679 4.848 4.170 -0.001 0.000 0.302 153 I C 0.626 176.976 176.117 0.388 0.000 1.069 153 I CA -0.541 60.996 61.300 0.395 0.000 1.045 153 I CB 2.299 40.535 38.000 0.392 0.000 1.236 153 I HN 0.634 nan 8.210 nan 0.000 0.429 154 G N 5.084 113.987 108.800 0.172 0.000 2.664 154 G HA2 0.307 4.267 3.960 -0.001 0.000 0.242 154 G HA3 0.307 4.267 3.960 -0.001 0.000 0.242 154 G C -2.626 172.424 174.900 0.250 0.000 1.225 154 G CA -0.766 44.424 45.100 0.150 0.000 0.849 154 G HN 0.438 nan 8.290 nan 0.000 0.581 155 P HA 0.087 nan 4.420 nan 0.000 0.271 155 P C 0.378 177.783 177.300 0.175 0.000 1.233 155 P CA -0.232 63.039 63.100 0.284 0.000 0.789 155 P CB 1.329 33.227 31.700 0.330 0.000 0.951 156 S N 0.069 115.844 115.700 0.124 0.000 2.307 156 S HA 0.362 4.832 4.470 -0.001 0.000 0.252 156 S C 1.859 176.503 174.600 0.073 0.000 1.204 156 S CA 0.326 58.564 58.200 0.063 0.000 1.018 156 S CB -0.552 62.671 63.200 0.037 0.000 1.077 156 S HN 0.463 nan 8.310 nan 0.000 0.454 157 A N 0.836 123.705 122.820 0.082 0.000 1.873 157 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 157 A C 0.975 178.593 177.584 0.057 0.000 1.193 157 A CA 1.895 54.030 52.037 0.163 0.000 0.629 157 A CB -1.048 18.106 19.000 0.258 0.000 0.826 157 A HN 0.741 nan 8.150 nan 0.000 0.447 158 D N -0.305 120.044 120.400 -0.084 0.000 2.344 158 D HA 0.274 4.914 4.640 -0.001 0.000 0.253 158 D C 0.847 176.996 176.300 -0.252 0.000 1.255 158 D CA -0.096 53.626 54.000 -0.464 0.000 0.894 158 D CB 0.070 40.672 40.800 -0.329 0.000 1.067 158 D HN 0.343 nan 8.370 nan 0.000 0.492 159 I N 3.803 124.201 120.570 -0.286 0.000 2.614 159 I HA -0.179 3.991 4.170 -0.001 0.000 0.258 159 I C 1.838 177.807 176.117 -0.246 0.000 1.189 159 I CA 0.710 61.900 61.300 -0.183 0.000 1.462 159 I CB -0.139 37.679 38.000 -0.304 0.000 1.092 159 I HN 0.562 nan 8.210 nan 0.000 0.442 160 I N -1.814 118.511 120.570 -0.409 0.000 3.904 160 I HA 0.174 4.344 4.170 -0.001 0.000 0.333 160 I C 0.690 176.415 176.117 -0.653 0.000 1.361 160 I CA -0.293 60.663 61.300 -0.573 0.000 1.116 160 I CB -0.101 37.556 38.000 -0.572 0.000 1.028 160 I HN -0.000 nan 8.210 nan 0.000 0.398 161 Q N 2.235 121.830 119.800 -0.342 0.000 2.349 161 Q HA 0.407 4.746 4.340 -0.001 0.000 0.254 161 Q C -1.416 174.613 176.000 0.047 0.000 0.980 161 Q CA -0.122 55.568 55.803 -0.187 0.000 0.924 161 Q CB 0.539 29.244 28.738 -0.055 0.000 1.209 161 Q HN 0.249 nan 8.270 nan 0.000 0.445 162 F N 2.509 122.537 119.950 0.131 0.000 2.458 162 F HA 0.639 5.166 4.527 -0.000 0.000 0.330 162 F C 0.114 176.023 175.800 0.181 0.000 1.082 162 F CA -1.022 57.097 58.000 0.199 0.000 0.995 162 F CB 1.478 40.642 39.000 0.272 0.000 1.170 162 F HN 0.670 nan 8.300 nan 0.000 0.478 163 E N -0.286 120.155 120.200 0.403 0.000 2.403 163 E HA 0.428 4.778 4.350 -0.001 0.000 0.280 163 E C -2.139 174.613 176.600 0.253 0.000 1.101 163 E CA -1.052 55.515 56.400 0.278 0.000 0.856 163 E CB 1.445 31.251 29.700 0.177 0.000 1.303 163 E HN 0.575 nan 8.360 nan 0.000 0.441 164 C N 1.952 121.368 119.300 0.194 0.000 2.303 164 C HA 0.763 5.222 4.460 -0.001 0.000 0.326 164 C C -0.899 174.165 174.990 0.123 0.000 1.285 164 C CA -0.047 59.077 59.018 0.176 0.000 1.675 164 C CB -0.599 27.255 27.740 0.190 0.000 2.289 164 C HN 0.718 nan 8.230 nan 0.000 0.512 165 K N 4.220 124.718 120.400 0.163 0.000 2.509 165 K HA 0.695 5.015 4.320 -0.001 0.000 0.266 165 K C -0.785 175.927 176.600 0.187 0.000 0.987 165 K CA -0.491 55.865 56.287 0.115 0.000 0.868 165 K CB 1.438 33.964 32.500 0.043 0.000 1.421 165 K HN 0.483 nan 8.250 nan 0.000 0.444 166 S N 0.362 116.141 115.700 0.132 0.000 2.681 166 S HA 0.310 4.779 4.470 -0.001 0.000 0.270 166 S C -0.637 174.040 174.600 0.129 0.000 1.209 166 S CA -0.760 57.566 58.200 0.210 0.000 0.988 166 S CB 0.164 63.463 63.200 0.166 0.000 1.006 166 S HN 0.476 nan 8.310 nan 0.000 0.558 167 F N 2.082 122.055 119.950 0.039 0.000 2.538 167 F HA 0.431 4.957 4.527 -0.001 0.000 0.371 167 F C 1.228 176.974 175.800 -0.089 0.000 1.087 167 F CA 1.312 59.237 58.000 -0.125 0.000 1.250 167 F CB -0.644 38.299 39.000 -0.095 0.000 1.110 167 F HN 0.872 nan 8.300 nan 0.000 0.570 168 G N 4.487 112.961 108.800 -0.542 0.000 2.574 168 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.286 168 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.286 168 G C -0.807 173.899 174.900 -0.323 0.000 1.212 168 G CA 0.400 45.325 45.100 -0.291 0.000 0.979 168 G HN 0.981 nan 8.290 nan 0.000 0.557 169 H N -0.135 118.959 119.070 0.039 0.000 2.621 169 H HA 0.527 5.083 4.556 -0.000 0.000 0.360 169 H C -0.569 174.804 175.328 0.074 0.000 1.163 169 H CA -0.068 56.008 56.048 0.046 0.000 1.194 169 H CB 1.775 31.555 29.762 0.029 0.000 1.649 169 H HN 0.489 nan 8.280 nan 0.000 0.532 170 D N 2.388 122.906 120.400 0.198 0.000 2.671 170 D HA -0.030 4.610 4.640 -0.001 0.000 0.228 170 D C 1.196 177.567 176.300 0.118 0.000 1.102 170 D CA -0.057 54.029 54.000 0.143 0.000 1.044 170 D CB -0.169 40.707 40.800 0.126 0.000 1.113 170 D HN 0.425 nan 8.370 nan 0.000 0.480 171 V N 0.472 120.455 119.914 0.115 0.000 2.490 171 V HA -0.151 3.968 4.120 -0.001 0.000 0.250 171 V C 1.797 177.923 176.094 0.055 0.000 1.061 171 V CA 1.146 63.494 62.300 0.080 0.000 1.064 171 V CB -0.693 31.177 31.823 0.078 0.000 0.670 171 V HN 0.405 nan 8.190 nan 0.000 0.461 172 L N 0.704 121.960 121.223 0.055 0.000 2.591 172 L HA 0.246 4.586 4.340 -0.001 0.000 0.228 172 L C 0.786 177.658 176.870 0.004 0.000 1.133 172 L CA 0.238 55.096 54.840 0.029 0.000 0.880 172 L CB -0.851 41.231 42.059 0.039 0.000 1.033 172 L HN 0.452 nan 8.230 nan 0.000 0.450 173 N N 0.398 119.113 118.700 0.025 0.000 2.721 173 N HA -0.220 4.520 4.740 -0.001 0.000 0.249 173 N C 0.926 176.436 175.510 0.001 0.000 1.072 173 N CA 0.620 53.679 53.050 0.015 0.000 0.710 173 N CB -1.523 36.959 38.487 -0.010 0.000 0.993 173 N HN 0.407 nan 8.380 nan 0.000 0.547 174 L N -0.221 121.027 121.223 0.041 0.000 2.201 174 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 174 L C 2.486 179.427 176.870 0.118 0.000 1.105 174 L CA 1.898 56.787 54.840 0.082 0.000 0.775 174 L CB -0.526 41.629 42.059 0.160 0.000 0.913 174 L HN 0.400 nan 8.230 nan 0.000 0.440 175 T N -3.423 111.199 114.554 0.112 0.000 3.148 175 T HA 0.012 4.361 4.350 -0.001 0.000 0.253 175 T C 1.489 176.257 174.700 0.112 0.000 1.134 175 T CA 0.233 62.411 62.100 0.131 0.000 1.051 175 T CB 0.008 68.956 68.868 0.135 0.000 0.959 175 T HN 0.340 nan 8.240 nan 0.000 0.525 176 R N 0.726 121.271 120.500 0.075 0.000 2.566 176 R HA 0.238 4.578 4.340 -0.001 0.000 0.388 176 R C 0.522 176.835 176.300 0.021 0.000 0.989 176 R CA 0.099 56.230 56.100 0.052 0.000 1.164 176 R CB 0.340 30.663 30.300 0.039 0.000 1.459 176 R HN 0.405 nan 8.270 nan 0.000 0.553 177 N N -0.627 118.076 118.700 0.005 0.000 2.194 177 N HA 0.092 4.831 4.740 -0.001 0.000 0.231 177 N C 0.887 176.400 175.510 0.005 0.000 1.247 177 N CA 0.492 53.508 53.050 -0.056 0.000 0.884 177 N CB 1.226 39.589 38.487 -0.208 0.000 1.146 177 N HN 0.155 nan 8.380 nan 0.000 0.516 178 G N -0.040 108.819 108.800 0.097 0.000 2.217 178 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.246 178 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.246 178 G C 0.427 175.478 174.900 0.251 0.000 0.990 178 G CA 0.499 45.687 45.100 0.147 0.000 0.627 178 G HN 0.281 nan 8.290 nan 0.000 0.522 179 Y N 0.790 121.111 120.300 0.036 0.000 2.177 179 Y HA 0.402 4.952 4.550 -0.000 0.000 0.291 179 Y C 2.158 178.133 175.900 0.126 0.000 1.117 179 Y CA 1.528 59.696 58.100 0.113 0.000 1.114 179 Y CB -0.622 37.954 38.460 0.193 0.000 1.017 179 Y HN 1.412 nan 8.280 nan 0.000 0.505 180 G N -0.222 108.753 108.800 0.292 0.000 2.712 180 G HA2 0.142 4.102 3.960 -0.001 0.000 0.686 180 G HA3 0.142 4.102 3.960 -0.001 0.000 0.686 180 G C -0.541 174.480 174.900 0.201 0.000 1.321 180 G CA -0.326 44.891 45.100 0.195 0.000 0.813 180 G HN 0.766 nan 8.290 nan 0.000 0.599 181 S N -0.981 114.818 115.700 0.166 0.000 2.607 181 S HA 0.814 5.283 4.470 -0.001 0.000 0.273 181 S C -0.152 174.532 174.600 0.140 0.000 1.148 181 S CA 0.015 58.309 58.200 0.156 0.000 0.833 181 S CB 1.786 65.087 63.200 0.167 0.000 1.130 181 S HN 1.571 nan 8.310 nan 0.000 0.470 182 T N 3.235 117.867 114.554 0.130 0.000 2.867 182 T HA 0.206 4.556 4.350 -0.001 0.000 0.297 182 T C -0.305 174.474 174.700 0.132 0.000 0.989 182 T CA 0.107 62.265 62.100 0.096 0.000 1.159 182 T CB -0.018 68.894 68.868 0.073 0.000 0.928 182 T HN 0.462 nan 8.240 nan 0.000 0.538 183 Q N 2.016 121.853 119.800 0.061 0.000 2.266 183 Q HA 0.387 4.727 4.340 -0.001 0.000 0.261 183 Q C -1.083 174.895 176.000 -0.037 0.000 0.985 183 Q CA -0.477 55.398 55.803 0.120 0.000 0.873 183 Q CB 1.633 30.448 28.738 0.129 0.000 1.306 183 Q HN 0.658 nan 8.270 nan 0.000 0.447 184 Y N 0.998 121.389 120.300 0.151 0.000 2.328 184 Y HA 0.435 4.984 4.550 -0.001 0.000 0.336 184 Y C 0.106 176.111 175.900 0.175 0.000 0.960 184 Y CA -0.452 57.748 58.100 0.167 0.000 1.134 184 Y CB 1.218 39.772 38.460 0.157 0.000 1.166 184 Y HN 0.411 nan 8.280 nan 0.000 0.464 185 I N 5.036 125.779 120.570 0.288 0.000 2.307 185 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 185 I C -0.077 176.251 176.117 0.352 0.000 1.021 185 I CA -0.586 60.883 61.300 0.282 0.000 1.224 185 I CB 0.617 38.740 38.000 0.203 0.000 1.376 185 I HN 0.461 nan 8.210 nan 0.000 0.470 186 R N 6.093 126.806 120.500 0.355 0.000 2.370 186 R HA 0.429 4.768 4.340 -0.001 0.000 0.309 186 R C -1.011 175.574 176.300 0.475 0.000 1.059 186 R CA 0.104 56.438 56.100 0.389 0.000 0.981 186 R CB 0.572 31.069 30.300 0.330 0.000 0.972 186 R HN 0.428 nan 8.270 nan 0.000 0.437 187 F N 0.774 120.863 119.950 0.231 0.000 2.678 187 F HA 0.323 4.850 4.527 -0.001 0.000 0.308 187 F C -1.314 174.498 175.800 0.019 0.000 1.118 187 F CA -0.603 57.310 58.000 -0.145 0.000 0.959 187 F CB 2.154 41.054 39.000 -0.166 0.000 1.305 187 F HN 0.361 nan 8.300 nan 0.000 0.443 188 S N 5.123 120.066 115.700 -1.262 0.000 2.594 188 S HA 0.548 5.018 4.470 -0.001 0.000 0.296 188 S C -2.503 171.497 174.600 -1.001 0.000 1.124 188 S CA -1.484 56.448 58.200 -0.447 0.000 1.011 188 S CB 2.013 65.424 63.200 0.351 0.000 1.016 188 S HN 0.495 nan 8.310 nan 0.000 0.485 189 P HA 0.204 nan 4.420 nan 0.000 0.249 189 P C -0.088 177.087 177.300 -0.208 0.000 1.229 189 P CA 0.297 63.218 63.100 -0.297 0.000 0.788 189 P CB 0.148 31.777 31.700 -0.118 0.000 1.072 190 D N -0.919 119.327 120.400 -0.256 0.000 2.369 190 D HA 0.157 4.796 4.640 -0.001 0.000 0.211 190 D C 0.131 175.907 176.300 -0.873 0.000 1.077 190 D CA 0.503 54.200 54.000 -0.505 0.000 0.842 190 D CB 0.186 40.629 40.800 -0.595 0.000 0.947 190 D HN 0.187 nan 8.370 nan 0.000 0.509 191 F N -0.559 119.345 119.950 -0.077 0.000 2.613 191 F HA 0.489 5.015 4.527 -0.000 0.000 0.314 191 F C 0.300 176.121 175.800 0.035 0.000 1.075 191 F CA -0.820 57.133 58.000 -0.079 0.000 0.945 191 F CB 2.392 41.312 39.000 -0.135 0.000 1.310 191 F HN -0.475 nan 8.300 nan 0.000 0.467 192 T N 0.972 115.641 114.554 0.191 0.000 2.889 192 T HA 0.582 4.932 4.350 -0.001 0.000 0.315 192 T C -1.580 173.219 174.700 0.165 0.000 1.291 192 T CA -0.531 61.715 62.100 0.243 0.000 1.028 192 T CB 0.692 69.685 68.868 0.209 0.000 1.235 192 T HN 0.264 nan 8.240 nan 0.000 0.491 193 F N 1.321 121.339 119.950 0.114 0.000 2.377 193 F HA 0.666 5.193 4.527 -0.001 0.000 0.328 193 F C 1.285 177.170 175.800 0.141 0.000 1.094 193 F CA 0.129 58.180 58.000 0.085 0.000 1.093 193 F CB 1.276 40.317 39.000 0.068 0.000 1.214 193 F HN 0.647 nan 8.300 nan 0.000 0.518 194 G N 1.116 110.079 108.800 0.271 0.000 2.434 194 G HA2 0.630 4.589 3.960 -0.001 0.000 0.330 194 G HA3 0.630 4.589 3.960 -0.001 0.000 0.330 194 G C -1.801 173.281 174.900 0.304 0.000 1.155 194 G CA -0.511 44.693 45.100 0.173 0.000 0.917 194 G HN 0.549 nan 8.290 nan 0.000 0.493 195 F N -1.692 118.346 119.950 0.146 0.000 2.654 195 F HA 0.702 5.228 4.527 -0.001 0.000 0.308 195 F C -0.757 175.138 175.800 0.159 0.000 1.108 195 F CA -1.428 56.652 58.000 0.133 0.000 0.957 195 F CB 1.547 40.616 39.000 0.114 0.000 1.309 195 F HN 0.440 nan 8.300 nan 0.000 0.446 196 E N 1.074 121.430 120.200 0.259 0.000 2.231 196 E HA 0.505 4.855 4.350 -0.001 0.000 0.277 196 E C -1.330 175.452 176.600 0.304 0.000 0.999 196 E CA -0.595 55.910 56.400 0.176 0.000 0.827 196 E CB 1.857 31.624 29.700 0.112 0.000 1.101 196 E HN 0.683 nan 8.360 nan 0.000 0.393 197 E N 1.465 121.839 120.200 0.290 0.000 2.375 197 E HA 0.363 4.712 4.350 -0.001 0.000 0.280 197 E C -1.386 175.363 176.600 0.248 0.000 0.972 197 E CA -0.377 56.200 56.400 0.296 0.000 0.782 197 E CB 1.433 31.347 29.700 0.356 0.000 1.229 197 E HN 0.472 nan 8.360 nan 0.000 0.439 208 G N 0.431 109.236 108.800 0.008 0.000 3.502 208 G HA2 0.502 4.462 3.960 -0.001 0.000 0.267 208 G HA3 0.502 4.462 3.960 -0.001 0.000 0.267 208 G C 0.366 175.283 174.900 0.028 0.000 1.090 208 G CA 0.654 45.763 45.100 0.015 0.000 0.795 208 G HN 0.194 nan 8.290 nan 0.000 0.535 209 A N 0.977 123.809 122.820 0.020 0.000 2.437 209 A HA 0.641 4.961 4.320 -0.001 0.000 0.303 209 A C 1.044 178.624 177.584 -0.006 0.000 1.324 209 A CA 0.131 52.190 52.037 0.037 0.000 0.983 209 A CB -0.000 19.019 19.000 0.032 0.000 1.142 209 A HN 0.445 nan 8.150 nan 0.000 0.541 210 G N 2.425 111.242 108.800 0.028 0.000 2.491 210 G HA2 0.422 4.381 3.960 -0.001 0.000 0.242 210 G HA3 0.422 4.381 3.960 -0.001 0.000 0.242 210 G C -0.161 174.517 174.900 -0.369 0.000 1.266 210 G CA -0.506 44.462 45.100 -0.220 0.000 0.844 210 G HN 0.611 nan 8.290 nan 0.000 0.571 211 K N 2.101 122.145 120.400 -0.593 0.000 2.292 211 K HA 0.355 4.675 4.320 -0.001 0.000 0.270 211 K C -1.014 175.136 176.600 -0.750 0.000 1.062 211 K CA -0.191 55.815 56.287 -0.469 0.000 0.916 211 K CB 1.201 33.526 32.500 -0.292 0.000 1.166 211 K HN 0.333 nan 8.250 nan 0.000 0.458 212 F N 0.453 120.114 119.950 -0.482 0.000 2.557 212 F HA 0.636 5.163 4.527 -0.001 0.000 0.336 212 F C 0.400 175.872 175.800 -0.546 0.000 1.058 212 F CA -1.106 56.558 58.000 -0.560 0.000 0.988 212 F CB 1.437 39.959 39.000 -0.796 0.000 1.275 212 F HN 0.418 nan 8.300 nan 0.000 0.488 213 A N 0.266 123.059 122.820 -0.045 0.000 2.365 213 A HA 0.641 4.960 4.320 -0.001 0.000 0.318 213 A C -0.725 177.047 177.584 0.313 0.000 1.091 213 A CA -0.661 51.434 52.037 0.096 0.000 0.763 213 A CB 0.650 19.695 19.000 0.075 0.000 1.248 213 A HN 0.646 nan 8.150 nan 0.000 0.442 214 T N 2.038 116.857 114.554 0.442 0.000 2.888 214 T HA 0.108 4.457 4.350 -0.001 0.000 0.301 214 T C 0.079 174.930 174.700 0.251 0.000 1.001 214 T CA 0.458 62.797 62.100 0.399 0.000 1.147 214 T CB 0.158 69.222 68.868 0.326 0.000 0.931 214 T HN 0.641 nan 8.240 nan 0.000 0.541 215 D N 4.468 124.985 120.400 0.195 0.000 2.401 215 D HA 0.056 4.695 4.640 -0.001 0.000 0.254 215 D C -1.149 175.234 176.300 0.138 0.000 1.192 215 D CA -2.116 51.965 54.000 0.136 0.000 0.885 215 D CB 1.366 42.224 40.800 0.097 0.000 1.147 215 D HN 0.184 nan 8.370 nan 0.000 0.478 216 P HA -0.085 nan 4.420 nan 0.000 0.225 216 P C 0.874 178.265 177.300 0.151 0.000 1.148 216 P CA 0.597 63.824 63.100 0.212 0.000 0.779 216 P CB 0.175 32.001 31.700 0.211 0.000 0.780 217 A N -0.071 122.785 122.820 0.060 0.000 1.969 217 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 217 A C 2.354 179.909 177.584 -0.048 0.000 1.169 217 A CA 1.279 53.297 52.037 -0.031 0.000 0.635 217 A CB -1.434 17.547 19.000 -0.031 0.000 0.810 217 A HN 0.070 nan 8.150 nan 0.000 0.445 218 V N -0.327 119.593 119.914 0.009 0.000 2.379 218 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 218 V C 2.727 178.838 176.094 0.028 0.000 1.044 218 V CA 2.387 64.690 62.300 0.006 0.000 1.036 218 V CB -1.164 30.671 31.823 0.021 0.000 0.664 218 V HN 0.592 nan 8.190 nan 0.000 0.453 219 T N 0.661 115.266 114.554 0.085 0.000 2.708 219 T HA -0.207 4.142 4.350 -0.001 0.000 0.266 219 T C 1.914 176.645 174.700 0.052 0.000 1.037 219 T CA 1.896 64.085 62.100 0.148 0.000 1.146 219 T CB -0.380 68.699 68.868 0.351 0.000 0.865 219 T HN 0.289 nan 8.240 nan 0.000 0.435 220 L N 1.538 122.664 121.223 -0.162 0.000 2.012 220 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 220 L C 2.661 179.339 176.870 -0.321 0.000 1.073 220 L CA 1.995 56.510 54.840 -0.541 0.000 0.748 220 L CB -1.114 40.430 42.059 -0.858 0.000 0.891 220 L HN 0.242 nan 8.230 nan 0.000 0.431 221 A N -1.304 121.382 122.820 -0.223 0.000 1.917 221 A HA -0.361 3.959 4.320 -0.001 0.000 0.219 221 A C 2.288 179.806 177.584 -0.110 0.000 1.182 221 A CA 2.081 54.016 52.037 -0.170 0.000 0.633 221 A CB -1.219 17.704 19.000 -0.128 0.000 0.819 221 A HN 0.769 nan 8.150 nan 0.000 0.448 222 H N -0.474 118.509 119.070 -0.145 0.000 2.352 222 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 222 H C 1.949 177.181 175.328 -0.160 0.000 1.097 222 H CA 1.904 57.859 56.048 -0.156 0.000 1.311 222 H CB 0.129 29.844 29.762 -0.078 0.000 1.377 222 H HN 0.418 nan 8.280 nan 0.000 0.504 223 E N 0.437 120.709 120.200 0.119 0.000 2.152 223 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 223 E C 2.520 179.132 176.600 0.019 0.000 0.983 223 E CA 0.645 57.136 56.400 0.151 0.000 0.818 223 E CB -0.149 29.626 29.700 0.124 0.000 0.758 223 E HN 0.569 nan 8.360 nan 0.000 0.467 224 L N 0.365 121.533 121.223 -0.091 0.000 2.131 224 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 224 L C 2.444 179.232 176.870 -0.136 0.000 1.092 224 L CA 0.746 55.525 54.840 -0.101 0.000 0.759 224 L CB -0.371 41.591 42.059 -0.162 0.000 0.903 224 L HN 0.077 nan 8.230 nan 0.000 0.435 225 I N -1.256 119.166 120.570 -0.247 0.000 2.252 225 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 225 I C 2.653 178.420 176.117 -0.583 0.000 1.102 225 I CA 0.942 61.985 61.300 -0.429 0.000 1.385 225 I CB -0.470 37.241 38.000 -0.481 0.000 1.064 225 I HN 0.273 nan 8.210 nan 0.000 0.414 226 H N 0.786 119.650 119.070 -0.343 0.000 2.319 226 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 226 H C 2.359 177.640 175.328 -0.078 0.000 1.092 226 H CA 1.647 57.584 56.048 -0.185 0.000 1.302 226 H CB -0.437 29.316 29.762 -0.014 0.000 1.373 226 H HN 0.359 nan 8.280 nan 0.000 0.497 227 A N 1.389 124.268 122.820 0.098 0.000 1.883 227 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 227 A C 2.412 180.066 177.584 0.116 0.000 1.186 227 A CA 2.303 54.407 52.037 0.111 0.000 0.624 227 A CB -0.408 18.651 19.000 0.100 0.000 0.822 227 A HN 0.619 nan 8.150 nan 0.000 0.444 228 E N -0.187 120.046 120.200 0.055 0.000 2.153 228 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 228 E C 1.558 178.324 176.600 0.276 0.000 0.988 228 E CA 1.857 58.358 56.400 0.167 0.000 0.811 228 E CB -0.982 28.765 29.700 0.079 0.000 0.746 228 E HN 0.825 nan 8.360 nan 0.000 0.466 229 H N 0.258 119.425 119.070 0.161 0.000 2.353 229 H HA 0.111 4.667 4.556 -0.001 0.000 0.300 229 H C 2.028 177.473 175.328 0.195 0.000 1.090 229 H CA 1.201 57.343 56.048 0.156 0.000 1.327 229 H CB 0.074 29.914 29.762 0.130 0.000 1.383 229 H HN 0.065 nan 8.280 nan 0.000 0.508 230 R N 0.323 121.005 120.500 0.303 0.000 2.148 230 R HA -0.023 4.317 4.340 -0.001 0.000 0.223 230 R C 2.071 178.496 176.300 0.209 0.000 1.088 230 R CA 0.598 56.835 56.100 0.229 0.000 0.985 230 R CB 0.051 30.466 30.300 0.191 0.000 0.880 230 R HN 0.286 nan 8.270 nan 0.000 0.451 231 L N -1.011 120.343 121.223 0.218 0.000 2.240 231 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 231 L C 1.232 178.129 176.870 0.044 0.000 1.106 231 L CA 0.916 55.837 54.840 0.136 0.000 0.793 231 L CB -0.021 42.108 42.059 0.118 0.000 0.927 231 L HN 0.160 nan 8.230 nan 0.000 0.446 232 Y N -0.055 120.328 120.300 0.139 0.000 2.466 232 Y HA 0.202 4.752 4.550 -0.001 0.000 0.272 232 Y C 1.717 177.691 175.900 0.123 0.000 1.169 232 Y CA 0.316 58.490 58.100 0.123 0.000 1.285 232 Y CB 0.021 38.545 38.460 0.108 0.000 1.078 232 Y HN 0.214 nan 8.280 nan 0.000 0.523 233 G N 1.737 110.675 108.800 0.230 0.000 2.221 233 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.265 233 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.265 233 G C 0.576 175.567 174.900 0.151 0.000 1.041 233 G CA 0.743 45.951 45.100 0.181 0.000 0.807 233 G HN 0.656 nan 8.290 nan 0.000 0.502 234 I N -3.283 117.389 120.570 0.170 0.000 3.947 234 I HA 0.756 4.926 4.170 -0.001 0.000 0.327 234 I C 0.981 177.128 176.117 0.050 0.000 1.519 234 I CA -0.180 61.176 61.300 0.094 0.000 1.122 234 I CB 0.403 38.448 38.000 0.074 0.000 1.146 234 I HN 0.331 nan 8.210 nan 0.000 0.442 235 A N 1.849 124.736 122.820 0.111 0.000 2.386 235 A HA 0.650 4.970 4.320 -0.001 0.000 0.248 235 A C -0.101 177.516 177.584 0.056 0.000 1.082 235 A CA -0.111 51.989 52.037 0.105 0.000 0.789 235 A CB 0.339 19.448 19.000 0.182 0.000 1.025 235 A HN 0.444 nan 8.150 nan 0.000 0.490 236 I N 1.881 122.479 120.570 0.047 0.000 2.392 236 I HA 0.122 4.292 4.170 -0.001 0.000 0.295 236 I C 0.593 176.748 176.117 0.064 0.000 0.985 236 I CA -0.712 60.615 61.300 0.046 0.000 1.221 236 I CB 1.128 39.150 38.000 0.037 0.000 1.366 236 I HN 0.706 nan 8.210 nan 0.000 0.467 237 N N 8.280 127.014 118.700 0.056 0.000 2.292 237 N HA -0.027 4.713 4.740 -0.001 0.000 0.258 237 N C -1.622 173.924 175.510 0.059 0.000 1.261 237 N CA -0.762 52.321 53.050 0.056 0.000 0.845 237 N CB 1.109 39.623 38.487 0.046 0.000 1.064 237 N HN 0.351 nan 8.380 nan 0.000 0.471 238 P HA -0.072 nan 4.420 nan 0.000 0.233 238 P C 0.473 177.800 177.300 0.044 0.000 1.167 238 P CA 0.814 63.943 63.100 0.047 0.000 0.770 238 P CB 0.093 31.812 31.700 0.031 0.000 0.837 239 N N -0.132 118.593 118.700 0.041 0.000 2.494 239 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 239 N C 0.759 176.296 175.510 0.044 0.000 1.076 239 N CA 0.342 53.412 53.050 0.033 0.000 0.908 239 N CB -0.849 37.651 38.487 0.020 0.000 0.967 239 N HN -0.042 nan 8.380 nan 0.000 0.449 240 R N 1.534 122.070 120.500 0.060 0.000 2.459 240 R HA 0.159 4.499 4.340 -0.001 0.000 0.301 240 R C -0.324 176.047 176.300 0.118 0.000 1.286 240 R CA -0.137 56.014 56.100 0.085 0.000 1.046 240 R CB -0.104 30.248 30.300 0.086 0.000 1.071 240 R HN 0.187 nan 8.270 nan 0.000 0.512 241 V N 0.555 120.533 119.914 0.106 0.000 2.769 241 V HA 0.815 4.935 4.120 -0.001 0.000 0.312 241 V C -0.450 175.737 176.094 0.154 0.000 1.061 241 V CA -1.241 61.102 62.300 0.071 0.000 0.931 241 V CB 1.720 33.541 31.823 -0.004 0.000 1.010 241 V HN 0.493 nan 8.190 nan 0.000 0.433 242 F N 0.353 120.311 119.950 0.013 0.000 2.629 242 F HA 0.937 5.463 4.527 -0.001 0.000 0.316 242 F C -0.665 175.141 175.800 0.011 0.000 1.081 242 F CA -1.428 56.579 58.000 0.010 0.000 0.954 242 F CB 1.867 40.872 39.000 0.009 0.000 1.337 242 F HN 0.615 nan 8.300 nan 0.000 0.474 243 K N 1.008 121.531 120.400 0.205 0.000 2.138 243 K HA 0.710 5.030 4.320 -0.001 0.000 0.263 243 K C -1.833 174.868 176.600 0.169 0.000 0.965 243 K CA -0.627 55.709 56.287 0.081 0.000 0.868 243 K CB 1.716 34.261 32.500 0.076 0.000 1.083 243 K HN 0.673 nan 8.250 nan 0.000 0.443 244 V N 5.083 125.041 119.914 0.073 0.000 2.376 244 V HA 0.327 4.447 4.120 -0.001 0.000 0.287 244 V C -0.569 175.561 176.094 0.059 0.000 1.015 244 V CA -1.140 61.223 62.300 0.105 0.000 0.834 244 V CB 1.157 33.033 31.823 0.088 0.000 1.001 244 V HN 0.786 nan 8.190 nan 0.000 0.428 245 N N 2.057 120.795 118.700 0.064 0.000 2.503 245 N HA 0.230 4.969 4.740 -0.001 0.000 0.267 245 N C 0.237 175.775 175.510 0.046 0.000 1.214 245 N CA 0.026 53.105 53.050 0.048 0.000 0.959 245 N CB 1.418 39.933 38.487 0.046 0.000 1.142 245 N HN 0.640 nan 8.380 nan 0.000 0.455 246 T N 0.460 115.042 114.554 0.047 0.000 2.849 246 T HA 0.156 4.505 4.350 -0.001 0.000 0.284 246 T C 0.076 174.812 174.700 0.060 0.000 1.004 246 T CA -0.631 61.502 62.100 0.055 0.000 1.021 246 T CB 0.187 69.097 68.868 0.070 0.000 1.013 246 T HN 0.245 nan 8.240 nan 0.000 0.527 247 N N 2.673 121.408 118.700 0.058 0.000 2.421 247 N HA 0.321 5.061 4.740 -0.001 0.000 0.260 247 N C -0.116 175.473 175.510 0.131 0.000 1.173 247 N CA -0.123 52.960 53.050 0.055 0.000 0.960 247 N CB 0.605 39.096 38.487 0.006 0.000 1.273 247 N HN 0.715 nan 8.380 nan 0.000 0.497 248 A N 2.747 125.646 122.820 0.131 0.000 2.445 248 A HA 0.414 4.734 4.320 -0.001 0.000 0.242 248 A C -0.316 177.441 177.584 0.287 0.000 1.075 248 A CA 0.191 52.335 52.037 0.178 0.000 0.777 248 A CB 0.053 19.107 19.000 0.089 0.000 1.013 248 A HN 0.673 nan 8.150 nan 0.000 0.493 249 Y N 0.000 120.304 120.300 0.006 0.000 2.660 249 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 249 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 249 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 249 Y HN 0.000 nan 8.280 nan 0.000 0.758