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 3b89_1_A DATA FIRST_RESID 2 DATA SEQUENCE NINDALTSIL ASKKYRALCP DTVRRILTEE WGRHKSPKQT VEAARTRLHG DATA SEQUENCE ICGAXVTPES LKAAAAALSA GDVKKALSLH ASTKERLAEL DTLYDFIFSA DATA SEQUENCE ETPRRVLDIA CGLNPLALYE RGIASVWGCD IHQGLGDVIT PFAREKDWDF DATA SEQUENCE TFALQDVLCA PPAEAGDLAL IFKLLPLLER EQAGSAXALL QSLNTPRXAV DATA SEQUENCE SFPTRSXXXX XXXXEANYAA WFEGGLPAEF EIEDKKTIGT ELIYLIKKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.370 175.510 -0.234 0.000 1.280 2 N CA 0.000 52.897 53.050 -0.255 0.000 0.885 2 N CB 0.000 38.381 38.487 -0.176 0.000 1.341 3 I N 0.369 120.791 120.570 -0.247 0.000 2.179 3 I HA -0.223 3.946 4.170 -0.003 0.000 0.242 3 I C 1.677 177.726 176.117 -0.114 0.000 1.088 3 I CA 1.302 62.492 61.300 -0.182 0.000 1.357 3 I CB -0.568 37.330 38.000 -0.170 0.000 1.051 3 I HN 0.476 nan 8.210 nan 0.000 0.409 4 N N 0.933 119.574 118.700 -0.098 0.000 2.223 4 N HA -0.180 4.558 4.740 -0.003 0.000 0.185 4 N C 1.394 176.870 175.510 -0.058 0.000 1.016 4 N CA 1.264 54.274 53.050 -0.067 0.000 0.863 4 N CB -0.388 38.065 38.487 -0.057 0.000 0.983 4 N HN 0.301 nan 8.380 nan 0.000 0.429 5 D N 0.116 120.475 120.400 -0.067 0.000 2.117 5 D HA -0.004 4.635 4.640 -0.003 0.000 0.198 5 D C 1.793 178.068 176.300 -0.042 0.000 0.982 5 D CA 1.175 55.145 54.000 -0.050 0.000 0.828 5 D CB -0.296 40.471 40.800 -0.056 0.000 0.967 5 D HN 0.239 nan 8.370 nan 0.000 0.464 6 A N 0.535 123.321 122.820 -0.056 0.000 1.898 6 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 6 A C 2.101 179.663 177.584 -0.036 0.000 1.181 6 A CA 0.952 52.964 52.037 -0.043 0.000 0.620 6 A CB -0.769 18.197 19.000 -0.056 0.000 0.819 6 A HN 0.259 nan 8.150 nan 0.000 0.442 7 L N 0.074 121.270 121.223 -0.045 0.000 2.013 7 L HA -0.160 4.178 4.340 -0.003 0.000 0.212 7 L C 2.328 179.187 176.870 -0.019 0.000 1.073 7 L CA 2.955 57.773 54.840 -0.037 0.000 0.753 7 L CB -1.263 40.772 42.059 -0.040 0.000 0.890 7 L HN 0.355 nan 8.230 nan 0.000 0.432 8 T N -0.782 113.761 114.554 -0.018 0.000 2.788 8 T HA -0.132 4.216 4.350 -0.003 0.000 0.268 8 T C 1.911 176.613 174.700 0.004 0.000 1.044 8 T CA 1.557 63.653 62.100 -0.007 0.000 1.139 8 T CB -0.278 68.583 68.868 -0.011 0.000 0.867 8 T HN 0.485 nan 8.240 nan 0.000 0.454 9 S N 1.136 116.838 115.700 0.004 0.000 2.357 9 S HA 0.076 4.545 4.470 -0.003 0.000 0.221 9 S C 2.071 176.694 174.600 0.038 0.000 1.031 9 S CA 0.750 58.961 58.200 0.018 0.000 0.982 9 S CB -0.357 62.851 63.200 0.014 0.000 0.853 9 S HN 0.410 nan 8.310 nan 0.000 0.458 10 I N 1.528 122.117 120.570 0.032 0.000 2.226 10 I HA -0.164 4.005 4.170 -0.003 0.000 0.245 10 I C 1.884 178.063 176.117 0.103 0.000 1.100 10 I CA 1.161 62.498 61.300 0.063 0.000 1.374 10 I CB -0.381 37.607 38.000 -0.020 0.000 1.057 10 I HN 0.215 nan 8.210 nan 0.000 0.413 11 L N 0.419 121.676 121.223 0.056 0.000 2.456 11 L HA -0.106 4.233 4.340 -0.003 0.000 0.224 11 L C 2.604 179.506 176.870 0.053 0.000 1.148 11 L CA 0.596 55.471 54.840 0.058 0.000 0.825 11 L CB -0.489 41.585 42.059 0.025 0.000 0.937 11 L HN 0.222 nan 8.230 nan 0.000 0.450 12 A N -0.428 122.421 122.820 0.049 0.000 2.016 12 A HA -0.029 4.289 4.320 -0.003 0.000 0.217 12 A C 1.492 179.100 177.584 0.041 0.000 1.162 12 A CA 0.630 52.689 52.037 0.037 0.000 0.662 12 A CB -0.340 18.677 19.000 0.030 0.000 0.812 12 A HN 0.432 nan 8.150 nan 0.000 0.450 13 S N 0.294 116.035 115.700 0.068 0.000 2.568 13 S HA 0.151 4.619 4.470 -0.003 0.000 0.282 13 S C 0.874 175.478 174.600 0.005 0.000 1.338 13 S CA 0.174 58.404 58.200 0.051 0.000 1.045 13 S CB 0.877 64.142 63.200 0.109 0.000 0.873 13 S HN 0.578 nan 8.310 nan 0.000 0.516 14 K N 1.801 122.183 120.400 -0.029 0.000 2.155 14 K HA -0.061 4.257 4.320 -0.003 0.000 0.203 14 K C 1.891 178.428 176.600 -0.105 0.000 1.052 14 K CA 1.046 57.305 56.287 -0.047 0.000 0.948 14 K CB -0.204 32.273 32.500 -0.038 0.000 0.728 14 K HN 0.624 nan 8.250 nan 0.000 0.448 15 K N 0.247 120.522 120.400 -0.210 0.000 2.155 15 K HA -0.100 4.218 4.320 -0.003 0.000 0.203 15 K C 0.719 176.972 176.600 -0.579 0.000 1.052 15 K CA 1.188 57.211 56.287 -0.441 0.000 0.948 15 K CB 0.071 32.172 32.500 -0.665 0.000 0.728 15 K HN 0.343 nan 8.250 nan 0.000 0.448 16 Y N -0.315 119.977 120.300 -0.013 0.000 2.453 16 Y HA 0.136 4.684 4.550 -0.003 0.000 0.247 16 Y C 1.600 177.456 175.900 -0.072 0.000 1.124 16 Y CA -0.520 57.553 58.100 -0.044 0.000 1.243 16 Y CB 0.497 38.945 38.460 -0.020 0.000 1.213 16 Y HN 0.004 nan 8.280 nan 0.000 0.523 17 R N 1.121 121.647 120.500 0.043 0.000 2.154 17 R HA -0.175 4.163 4.340 -0.003 0.000 0.248 17 R C 1.658 177.940 176.300 -0.030 0.000 1.155 17 R CA 1.622 57.730 56.100 0.013 0.000 0.979 17 R CB -0.795 29.508 30.300 0.004 0.000 0.869 17 R HN 0.171 nan 8.270 nan 0.000 0.452 18 A N 1.114 123.867 122.820 -0.112 0.000 2.370 18 A HA 0.307 4.625 4.320 -0.003 0.000 0.238 18 A C 0.269 177.683 177.584 -0.282 0.000 1.289 18 A CA -0.387 51.533 52.037 -0.195 0.000 0.885 18 A CB 0.043 18.891 19.000 -0.253 0.000 0.961 18 A HN 0.171 nan 8.150 nan 0.000 0.499 19 L N -0.295 120.840 121.223 -0.146 0.000 2.334 19 L HA 0.209 4.547 4.340 -0.003 0.000 0.277 19 L C 0.516 177.375 176.870 -0.018 0.000 1.075 19 L CA -0.805 53.988 54.840 -0.079 0.000 0.804 19 L CB 1.403 43.462 42.059 -0.000 0.000 1.174 19 L HN 0.320 nan 8.230 nan 0.000 0.438 20 C N 6.670 125.974 119.300 0.007 0.000 2.601 20 C HA 0.046 4.504 4.460 -0.003 0.000 0.405 20 C C -0.335 174.655 174.990 0.000 0.000 1.441 20 C CA -1.234 57.792 59.018 0.013 0.000 1.555 20 C CB -0.193 27.557 27.740 0.016 0.000 2.450 20 C HN 0.650 nan 8.230 nan 0.000 0.614 21 P HA -0.164 nan 4.420 nan 0.000 0.217 21 P C 1.115 178.407 177.300 -0.013 0.000 1.148 21 P CA 1.745 64.840 63.100 -0.009 0.000 0.828 21 P CB 0.057 31.754 31.700 -0.005 0.000 0.783 22 D N -0.534 119.862 120.400 -0.007 0.000 2.144 22 D HA -0.096 4.543 4.640 -0.003 0.000 0.199 22 D C 1.858 178.154 176.300 -0.008 0.000 0.984 22 D CA 1.481 55.477 54.000 -0.006 0.000 0.834 22 D CB -0.491 40.309 40.800 -0.000 0.000 0.955 22 D HN 0.193 nan 8.370 nan 0.000 0.465 23 T N 0.995 115.546 114.554 -0.006 0.000 2.708 23 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 23 T C 2.337 177.021 174.700 -0.026 0.000 1.037 23 T CA 0.739 62.835 62.100 -0.007 0.000 1.146 23 T CB -0.338 68.531 68.868 0.002 0.000 0.865 23 T HN -0.026 nan 8.240 nan 0.000 0.435 24 V N 1.681 121.571 119.914 -0.041 0.000 2.407 24 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 24 V C 2.589 178.651 176.094 -0.055 0.000 1.055 24 V CA 1.879 64.138 62.300 -0.069 0.000 1.049 24 V CB -0.679 31.101 31.823 -0.073 0.000 0.662 24 V HN 0.393 nan 8.190 nan 0.000 0.455 25 R N 0.536 121.013 120.500 -0.039 0.000 2.062 25 R HA -0.180 4.159 4.340 -0.003 0.000 0.231 25 R C 2.529 178.814 176.300 -0.025 0.000 1.136 25 R CA 1.855 57.934 56.100 -0.036 0.000 0.948 25 R CB -0.387 29.894 30.300 -0.030 0.000 0.845 25 R HN 0.443 nan 8.270 nan 0.000 0.430 26 R N 0.615 121.106 120.500 -0.015 0.000 2.112 26 R HA -0.166 4.172 4.340 -0.003 0.000 0.242 26 R C 2.214 178.512 176.300 -0.002 0.000 1.137 26 R CA 2.328 58.427 56.100 -0.003 0.000 0.944 26 R CB -0.460 29.843 30.300 0.004 0.000 0.857 26 R HN 0.379 nan 8.270 nan 0.000 0.435 27 I N 0.526 121.087 120.570 -0.015 0.000 2.394 27 I HA -0.240 3.929 4.170 -0.003 0.000 0.251 27 I C 2.008 178.111 176.117 -0.022 0.000 1.136 27 I CA 0.350 61.639 61.300 -0.019 0.000 1.425 27 I CB -0.163 37.815 38.000 -0.037 0.000 1.079 27 I HN 0.264 nan 8.210 nan 0.000 0.425 28 L N 0.575 121.781 121.223 -0.028 0.000 1.994 28 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 28 L C 2.642 179.530 176.870 0.029 0.000 1.071 28 L CA 2.123 56.952 54.840 -0.018 0.000 0.745 28 L CB -1.470 40.564 42.059 -0.042 0.000 0.892 28 L HN 0.215 nan 8.230 nan 0.000 0.431 29 T N -0.665 113.902 114.554 0.021 0.000 2.699 29 T HA -0.226 4.122 4.350 -0.003 0.000 0.268 29 T C 1.719 176.484 174.700 0.108 0.000 1.036 29 T CA 1.669 63.807 62.100 0.062 0.000 1.147 29 T CB -0.161 68.725 68.868 0.030 0.000 0.862 29 T HN 0.430 nan 8.240 nan 0.000 0.446 30 E N 0.438 120.673 120.200 0.059 0.000 2.107 30 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 30 E C 2.246 178.862 176.600 0.027 0.000 0.982 30 E CA 0.607 57.038 56.400 0.052 0.000 0.809 30 E CB 0.026 29.746 29.700 0.033 0.000 0.756 30 E HN 0.368 nan 8.360 nan 0.000 0.459 31 E N 0.010 120.192 120.200 -0.030 0.000 2.427 31 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 31 E C 1.320 177.769 176.600 -0.251 0.000 1.028 31 E CA 0.313 56.571 56.400 -0.237 0.000 0.864 31 E CB -0.092 29.454 29.700 -0.256 0.000 0.813 31 E HN 0.474 nan 8.360 nan 0.000 0.514 32 W N 0.990 122.195 121.300 -0.159 0.000 2.501 32 W HA -0.017 4.641 4.660 -0.003 0.000 0.309 32 W C 1.954 178.476 176.519 0.005 0.000 1.165 32 W CA 1.431 58.730 57.345 -0.078 0.000 1.381 32 W CB -0.467 28.965 29.460 -0.046 0.000 1.142 32 W HN 0.105 nan 8.180 nan 0.000 0.509 33 G N 1.115 109.967 108.800 0.087 0.000 2.485 33 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.221 33 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.221 33 G C 1.539 176.427 174.900 -0.020 0.000 1.115 33 G CA 0.573 45.680 45.100 0.011 0.000 0.751 33 G HN 0.275 nan 8.290 nan 0.000 0.567 34 R N -0.979 119.559 120.500 0.062 0.000 2.310 34 R HA 0.204 4.543 4.340 -0.003 0.000 0.202 34 R C 1.327 177.778 176.300 0.251 0.000 0.933 34 R CA 0.482 56.685 56.100 0.171 0.000 1.054 34 R CB 0.014 30.495 30.300 0.301 0.000 0.985 34 R HN 0.572 nan 8.270 nan 0.000 0.489 35 H N -1.438 117.488 119.070 -0.240 0.000 1.855 35 H HA 0.224 4.778 4.556 -0.003 0.000 0.178 35 H C 0.489 175.543 175.328 -0.457 0.000 0.923 35 H CA -0.565 55.314 56.048 -0.281 0.000 0.993 35 H CB 0.876 30.510 29.762 -0.214 0.000 1.078 35 H HN -0.175 nan 8.280 nan 0.000 0.349 36 K N 0.568 120.514 120.400 -0.756 0.000 3.609 36 K HA -0.172 4.146 4.320 -0.003 0.000 0.277 36 K C 0.377 176.437 176.600 -0.900 0.000 1.196 36 K CA 1.002 56.581 56.287 -1.181 0.000 1.022 36 K CB -1.698 30.484 32.500 -0.529 0.000 1.292 36 K HN 0.641 nan 8.250 nan 0.000 0.484 37 S N -1.152 114.289 115.700 -0.431 0.000 3.448 37 S HA -0.184 4.284 4.470 -0.003 0.000 0.704 37 S C -1.803 172.781 174.600 -0.026 0.000 2.352 37 S CA 0.610 58.740 58.200 -0.116 0.000 2.452 37 S CB -1.038 62.166 63.200 0.008 0.000 0.315 37 S HN 0.101 nan 8.310 nan 0.000 1.437 38 P HA 0.308 nan 4.420 nan 0.000 0.255 38 P C 0.805 178.159 177.300 0.090 0.000 1.248 38 P CA 0.341 63.470 63.100 0.048 0.000 0.807 38 P CB 0.146 31.871 31.700 0.043 0.000 1.150 39 K N -2.810 117.675 120.400 0.142 0.000 2.489 39 K HA -0.121 4.197 4.320 -0.003 0.000 0.421 39 K C 0.465 177.172 176.600 0.178 0.000 0.426 39 K CA 0.775 57.190 56.287 0.214 0.000 1.856 39 K CB -1.779 30.807 32.500 0.144 0.000 0.710 39 K HN 0.266 nan 8.250 nan 0.000 0.393 40 Q N 1.870 121.740 119.800 0.117 0.000 3.107 40 Q HA 0.122 4.460 4.340 -0.003 0.000 0.268 40 Q C 0.422 176.481 176.000 0.098 0.000 1.382 40 Q CA 0.492 56.351 55.803 0.094 0.000 0.927 40 Q CB -0.180 28.600 28.738 0.070 0.000 1.755 40 Q HN 0.226 nan 8.270 nan 0.000 0.545 41 T N -1.031 113.588 114.554 0.109 0.000 3.035 41 T HA -0.044 4.304 4.350 -0.003 0.000 0.259 41 T C 1.858 176.568 174.700 0.017 0.000 1.078 41 T CA 0.232 62.358 62.100 0.044 0.000 1.132 41 T CB 0.327 69.274 68.868 0.131 0.000 0.900 41 T HN 0.263 nan 8.240 nan 0.000 0.480 42 V N 2.213 122.154 119.914 0.046 0.000 2.453 42 V HA -0.181 3.937 4.120 -0.003 0.000 0.252 42 V C 2.558 178.661 176.094 0.015 0.000 1.068 42 V CA 1.550 63.862 62.300 0.019 0.000 1.070 42 V CB -0.493 31.349 31.823 0.031 0.000 0.664 42 V HN 0.456 nan 8.190 nan 0.000 0.461 43 E N 0.411 120.632 120.200 0.035 0.000 2.046 43 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 43 E C 2.418 179.039 176.600 0.035 0.000 0.982 43 E CA 1.435 57.860 56.400 0.042 0.000 0.800 43 E CB -0.660 29.072 29.700 0.053 0.000 0.756 43 E HN 0.570 nan 8.360 nan 0.000 0.449 44 A N 1.766 124.606 122.820 0.033 0.000 1.902 44 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 44 A C 2.432 180.012 177.584 -0.005 0.000 1.181 44 A CA 2.231 54.288 52.037 0.033 0.000 0.623 44 A CB -0.648 18.372 19.000 0.033 0.000 0.818 44 A HN 0.265 nan 8.150 nan 0.000 0.443 45 A N -0.249 122.547 122.820 -0.040 0.000 1.858 45 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 45 A C 2.235 179.760 177.584 -0.099 0.000 1.190 45 A CA 1.512 53.508 52.037 -0.068 0.000 0.617 45 A CB -0.529 18.423 19.000 -0.080 0.000 0.827 45 A HN 0.532 nan 8.150 nan 0.000 0.443 46 R N -0.703 119.745 120.500 -0.088 0.000 2.096 46 R HA -0.147 4.191 4.340 -0.003 0.000 0.240 46 R C 2.413 178.730 176.300 0.028 0.000 1.139 46 R CA 2.048 58.087 56.100 -0.100 0.000 0.952 46 R CB -0.813 29.512 30.300 0.041 0.000 0.854 46 R HN 0.737 nan 8.270 nan 0.000 0.436 47 T N -1.805 112.785 114.554 0.061 0.000 3.085 47 T HA 0.022 4.370 4.350 -0.003 0.000 0.263 47 T C 1.771 176.530 174.700 0.098 0.000 1.127 47 T CA 0.462 62.619 62.100 0.095 0.000 1.103 47 T CB 0.065 68.961 68.868 0.046 0.000 0.921 47 T HN 0.153 nan 8.240 nan 0.000 0.510 48 R N -0.125 120.404 120.500 0.049 0.000 2.173 48 R HA 0.335 4.673 4.340 -0.003 0.000 0.208 48 R C 2.054 178.383 176.300 0.049 0.000 1.035 48 R CA 0.476 56.602 56.100 0.044 0.000 1.004 48 R CB -0.147 30.158 30.300 0.009 0.000 0.917 48 R HN 0.414 nan 8.270 nan 0.000 0.462 49 L N -0.381 120.840 121.223 -0.003 0.000 2.418 49 L HA -0.074 4.265 4.340 -0.003 0.000 0.218 49 L C 2.463 179.457 176.870 0.207 0.000 1.125 49 L CA 0.485 55.306 54.840 -0.031 0.000 0.835 49 L CB -0.493 41.308 42.059 -0.431 0.000 0.953 49 L HN 0.295 nan 8.230 nan 0.000 0.454 50 H N 0.907 120.099 119.070 0.203 0.000 2.293 50 H HA -0.114 4.440 4.556 -0.003 0.000 0.300 50 H C 1.653 177.074 175.328 0.156 0.000 1.082 50 H CA 1.843 58.039 56.048 0.246 0.000 1.308 50 H CB 0.248 30.117 29.762 0.179 0.000 1.375 50 H HN 0.315 nan 8.280 nan 0.000 0.495 51 G N -0.129 108.819 108.800 0.247 0.000 3.371 51 G HA2 0.096 4.054 3.960 -0.003 0.000 0.248 51 G HA3 0.096 4.054 3.960 -0.003 0.000 0.248 51 G C 1.178 176.138 174.900 0.100 0.000 1.161 51 G CA -0.133 45.058 45.100 0.152 0.000 0.796 51 G HN 0.376 nan 8.290 nan 0.000 0.539 52 I N -0.205 120.423 120.570 0.097 0.000 3.578 52 I HA 0.337 4.506 4.170 -0.003 0.000 0.295 52 I C 0.156 176.324 176.117 0.085 0.000 1.280 52 I CA -0.097 61.250 61.300 0.077 0.000 1.347 52 I CB 0.436 38.472 38.000 0.060 0.000 1.051 52 I HN 0.110 nan 8.210 nan 0.000 0.460 53 C N 0.071 119.426 119.300 0.091 0.000 2.789 53 C HA 0.567 5.025 4.460 -0.003 0.000 0.367 53 C C 1.313 176.354 174.990 0.085 0.000 1.062 53 C CA 0.048 59.134 59.018 0.114 0.000 1.297 53 C CB -0.236 27.605 27.740 0.169 0.000 1.794 53 C HN 0.812 nan 8.230 nan 0.000 0.474 54 G N 4.627 113.472 108.800 0.075 0.000 4.328 54 G HA2 0.050 4.008 3.960 -0.003 0.000 0.222 54 G HA3 0.050 4.008 3.960 -0.003 0.000 0.222 54 G C 1.019 175.914 174.900 -0.008 0.000 1.366 54 G CA 1.587 46.709 45.100 0.037 0.000 1.115 54 G HN 2.996 nan 8.290 nan 0.000 0.667 58 T N 7.574 122.106 114.554 -0.036 0.000 2.888 58 T HA 0.637 4.985 4.350 -0.003 0.000 0.284 58 T C -1.505 173.182 174.700 -0.023 0.000 1.017 58 T CA -0.734 61.353 62.100 -0.021 0.000 1.022 58 T CB 2.206 71.060 68.868 -0.023 0.000 1.013 58 T HN 0.635 nan 8.240 nan 0.000 0.465 59 P HA -0.161 nan 4.420 nan 0.000 0.218 59 P C 1.159 178.447 177.300 -0.021 0.000 1.146 59 P CA 1.107 64.205 63.100 -0.004 0.000 0.813 59 P CB 0.491 32.195 31.700 0.007 0.000 0.778 60 E N 0.976 121.165 120.200 -0.020 0.000 2.085 60 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 60 E C 2.232 178.816 176.600 -0.027 0.000 0.994 60 E CA 2.008 58.396 56.400 -0.021 0.000 0.801 60 E CB -0.840 28.850 29.700 -0.017 0.000 0.743 60 E HN 0.336 nan 8.360 nan 0.000 0.453 61 S N -0.460 115.221 115.700 -0.032 0.000 2.406 61 S HA -0.066 4.403 4.470 -0.003 0.000 0.228 61 S C 2.147 176.717 174.600 -0.050 0.000 1.020 61 S CA 0.831 59.010 58.200 -0.036 0.000 0.965 61 S CB -0.504 62.677 63.200 -0.031 0.000 0.798 61 S HN 0.245 nan 8.310 nan 0.000 0.488 62 L N 1.252 122.437 121.223 -0.064 0.000 1.994 62 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 62 L C 2.822 179.652 176.870 -0.066 0.000 1.071 62 L CA 1.501 56.291 54.840 -0.084 0.000 0.745 62 L CB -0.566 41.436 42.059 -0.094 0.000 0.892 62 L HN 0.271 nan 8.230 nan 0.000 0.431 63 K N 0.386 120.758 120.400 -0.046 0.000 2.032 63 K HA -0.180 4.138 4.320 -0.003 0.000 0.209 63 K C 2.253 178.828 176.600 -0.042 0.000 1.048 63 K CA 1.494 57.758 56.287 -0.038 0.000 0.927 63 K CB -0.426 32.059 32.500 -0.026 0.000 0.712 63 K HN 0.290 nan 8.250 nan 0.000 0.441 64 A N 1.638 124.434 122.820 -0.040 0.000 1.986 64 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 64 A C 2.353 179.906 177.584 -0.051 0.000 1.171 64 A CA 2.081 54.095 52.037 -0.039 0.000 0.640 64 A CB -0.638 18.341 19.000 -0.034 0.000 0.811 64 A HN 0.389 nan 8.150 nan 0.000 0.451 65 A N -0.303 122.478 122.820 -0.065 0.000 1.840 65 A HA 0.277 4.595 4.320 -0.003 0.000 0.214 65 A C 2.514 180.035 177.584 -0.104 0.000 1.198 65 A CA 1.805 53.789 52.037 -0.089 0.000 0.608 65 A CB -1.198 17.739 19.000 -0.105 0.000 0.839 65 A HN 1.159 nan 8.150 nan 0.000 0.443 66 A N -0.372 122.391 122.820 -0.095 0.000 2.076 66 A HA 0.150 4.468 4.320 -0.003 0.000 0.220 66 A C 2.314 179.864 177.584 -0.057 0.000 1.160 66 A CA 2.114 54.101 52.037 -0.084 0.000 0.653 66 A CB -0.723 18.240 19.000 -0.063 0.000 0.801 66 A HN 0.962 nan 8.150 nan 0.000 0.455 67 A N -0.372 122.418 122.820 -0.051 0.000 1.861 67 A HA 0.358 4.676 4.320 -0.003 0.000 0.212 67 A C 2.501 180.061 177.584 -0.039 0.000 1.199 67 A CA 1.479 53.496 52.037 -0.034 0.000 0.613 67 A CB -1.090 17.893 19.000 -0.029 0.000 0.846 67 A HN 1.010 nan 8.150 nan 0.000 0.446 68 A N -0.407 122.381 122.820 -0.053 0.000 1.917 68 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 68 A C 2.127 179.666 177.584 -0.074 0.000 1.182 68 A CA 1.906 53.909 52.037 -0.057 0.000 0.633 68 A CB -0.651 18.309 19.000 -0.066 0.000 0.819 68 A HN 0.532 nan 8.150 nan 0.000 0.448 69 L N 0.758 121.912 121.223 -0.114 0.000 2.027 69 L HA -0.126 4.212 4.340 -0.003 0.000 0.206 69 L C 2.828 179.670 176.870 -0.046 0.000 1.074 69 L CA 2.636 57.370 54.840 -0.177 0.000 0.745 69 L CB -0.631 41.247 42.059 -0.301 0.000 0.898 69 L HN 0.535 nan 8.230 nan 0.000 0.433 70 S N -1.076 114.622 115.700 -0.002 0.000 2.500 70 S HA -0.023 4.445 4.470 -0.003 0.000 0.239 70 S C 1.656 176.279 174.600 0.040 0.000 0.989 70 S CA 0.619 58.849 58.200 0.050 0.000 0.951 70 S CB -0.607 62.610 63.200 0.028 0.000 0.759 70 S HN 0.400 nan 8.310 nan 0.000 0.523 71 A N 0.216 123.046 122.820 0.016 0.000 2.379 71 A HA 0.648 4.966 4.320 -0.003 0.000 0.236 71 A C 1.687 179.284 177.584 0.022 0.000 1.272 71 A CA 0.313 52.358 52.037 0.014 0.000 0.886 71 A CB -0.942 18.057 19.000 -0.001 0.000 0.962 71 A HN 1.369 nan 8.150 nan 0.000 0.504 72 G N -0.059 108.767 108.800 0.043 0.000 2.234 72 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.260 72 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.260 72 G C 0.285 175.197 174.900 0.021 0.000 0.987 72 G CA 0.381 45.517 45.100 0.060 0.000 0.625 72 G HN 0.558 nan 8.290 nan 0.000 0.532 73 D N 1.355 121.748 120.400 -0.012 0.000 2.545 73 D HA 0.427 5.065 4.640 -0.003 0.000 0.227 73 D C 1.776 178.034 176.300 -0.070 0.000 1.150 73 D CA 0.331 54.313 54.000 -0.031 0.000 1.046 73 D CB 0.368 41.150 40.800 -0.029 0.000 1.098 73 D HN 0.134 nan 8.370 nan 0.000 0.502 74 V N 3.231 123.100 119.914 -0.075 0.000 2.343 74 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 74 V C 2.445 178.480 176.094 -0.097 0.000 1.051 74 V CA 1.277 63.496 62.300 -0.135 0.000 1.036 74 V CB -0.383 31.378 31.823 -0.103 0.000 0.654 74 V HN 0.339 nan 8.190 nan 0.000 0.451 75 K N 0.846 121.213 120.400 -0.055 0.000 2.015 75 K HA -0.251 4.067 4.320 -0.003 0.000 0.216 75 K C 2.207 178.783 176.600 -0.039 0.000 1.052 75 K CA 2.037 58.302 56.287 -0.037 0.000 0.937 75 K CB -0.497 31.990 32.500 -0.022 0.000 0.719 75 K HN 0.400 nan 8.250 nan 0.000 0.446 76 K N -0.518 119.857 120.400 -0.042 0.000 2.063 76 K HA -0.147 4.172 4.320 -0.003 0.000 0.208 76 K C 1.937 178.507 176.600 -0.051 0.000 1.048 76 K CA 1.421 57.684 56.287 -0.039 0.000 0.928 76 K CB -0.271 32.207 32.500 -0.037 0.000 0.713 76 K HN 0.204 nan 8.250 nan 0.000 0.442 77 A N 1.375 124.147 122.820 -0.080 0.000 1.917 77 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 77 A C 2.106 179.646 177.584 -0.073 0.000 1.182 77 A CA 1.575 53.550 52.037 -0.105 0.000 0.633 77 A CB -0.669 18.221 19.000 -0.183 0.000 0.819 77 A HN 0.362 nan 8.150 nan 0.000 0.448 78 L N -0.408 120.780 121.223 -0.058 0.000 2.217 78 L HA -0.110 4.228 4.340 -0.003 0.000 0.211 78 L C 2.845 179.727 176.870 0.021 0.000 1.107 78 L CA 1.265 56.101 54.840 -0.007 0.000 0.783 78 L CB -0.286 41.772 42.059 -0.002 0.000 0.919 78 L HN 0.558 nan 8.230 nan 0.000 0.442 79 S N 0.127 115.825 115.700 -0.005 0.000 2.447 79 S HA -0.069 4.399 4.470 -0.003 0.000 0.233 79 S C 1.777 176.374 174.600 -0.005 0.000 1.006 79 S CA 0.692 58.888 58.200 -0.006 0.000 0.957 79 S CB -0.129 63.062 63.200 -0.016 0.000 0.773 79 S HN 0.415 nan 8.310 nan 0.000 0.507 80 L N 0.759 121.982 121.223 -0.001 0.000 2.599 80 L HA 0.210 4.548 4.340 -0.003 0.000 0.230 80 L C 1.115 178.010 176.870 0.041 0.000 1.141 80 L CA 0.283 55.123 54.840 0.000 0.000 0.877 80 L CB -0.271 41.777 42.059 -0.019 0.000 1.009 80 L HN 0.473 nan 8.230 nan 0.000 0.447 81 H N -0.602 118.438 119.070 -0.050 0.000 2.466 81 H HA 0.303 4.857 4.556 -0.003 0.000 0.338 81 H C 0.635 175.948 175.328 -0.026 0.000 1.091 81 H CA 0.034 56.055 56.048 -0.045 0.000 1.207 81 H CB 2.023 31.759 29.762 -0.044 0.000 1.466 81 H HN 0.037 nan 8.280 nan 0.000 0.493 82 A N 3.676 126.212 122.820 -0.473 0.000 1.849 82 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 82 A C 2.484 179.855 177.584 -0.356 0.000 1.202 82 A CA 2.218 54.042 52.037 -0.355 0.000 0.629 82 A CB -1.121 17.713 19.000 -0.277 0.000 0.834 82 A HN 0.731 nan 8.150 nan 0.000 0.447 83 S N -0.861 114.513 115.700 -0.543 0.000 2.365 83 S HA -0.213 4.255 4.470 -0.003 0.000 0.225 83 S C 2.203 176.774 174.600 -0.049 0.000 1.039 83 S CA 2.889 60.962 58.200 -0.211 0.000 1.033 83 S CB -0.888 62.276 63.200 -0.060 0.000 0.887 83 S HN 0.878 nan 8.310 nan 0.000 0.447 84 T N -0.490 114.107 114.554 0.070 0.000 2.867 84 T HA -0.018 4.331 4.350 -0.003 0.000 0.268 84 T C 1.822 176.554 174.700 0.053 0.000 1.057 84 T CA 1.479 63.673 62.100 0.157 0.000 1.136 84 T CB -0.463 68.572 68.868 0.278 0.000 0.874 84 T HN 0.515 nan 8.240 nan 0.000 0.466 85 K N 1.857 122.256 120.400 -0.002 0.000 2.147 85 K HA -0.179 4.139 4.320 -0.003 0.000 0.205 85 K C 2.375 178.959 176.600 -0.026 0.000 1.049 85 K CA 1.736 58.013 56.287 -0.017 0.000 0.936 85 K CB -0.118 32.357 32.500 -0.041 0.000 0.722 85 K HN 0.782 nan 8.250 nan 0.000 0.446 86 E N -0.266 119.910 120.200 -0.040 0.000 2.385 86 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 86 E C 1.803 178.376 176.600 -0.044 0.000 1.013 86 E CA 0.125 56.499 56.400 -0.043 0.000 0.866 86 E CB -0.007 29.662 29.700 -0.051 0.000 0.832 86 E HN 0.150 nan 8.360 nan 0.000 0.500 87 R N 0.642 121.119 120.500 -0.037 0.000 2.359 87 R HA 0.089 4.427 4.340 -0.003 0.000 0.231 87 R C 1.472 177.761 176.300 -0.019 0.000 0.913 87 R CA -0.092 55.976 56.100 -0.053 0.000 1.075 87 R CB 0.094 30.355 30.300 -0.065 0.000 1.087 87 R HN 0.188 nan 8.270 nan 0.000 0.515 88 L N 0.911 122.132 121.223 -0.004 0.000 2.027 88 L HA -0.003 4.335 4.340 -0.003 0.000 0.206 88 L C 2.246 179.117 176.870 0.002 0.000 1.074 88 L CA 2.165 57.011 54.840 0.011 0.000 0.745 88 L CB -0.630 41.432 42.059 0.005 0.000 0.898 88 L HN 0.239 nan 8.230 nan 0.000 0.433 89 A N -1.223 121.589 122.820 -0.013 0.000 1.877 89 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 89 A C 1.707 179.279 177.584 -0.019 0.000 1.186 89 A CA 1.581 53.608 52.037 -0.016 0.000 0.620 89 A CB -0.415 18.571 19.000 -0.023 0.000 0.822 89 A HN 0.471 nan 8.150 nan 0.000 0.443 90 E N -0.404 119.776 120.200 -0.034 0.000 2.405 90 E HA 0.174 4.522 4.350 -0.003 0.000 0.214 90 E C 0.909 177.484 176.600 -0.041 0.000 1.101 90 E CA -0.301 56.072 56.400 -0.044 0.000 1.254 90 E CB 0.460 30.115 29.700 -0.074 0.000 1.240 90 E HN 0.456 nan 8.360 nan 0.000 0.439 91 L N 1.014 122.238 121.223 0.002 0.000 2.027 91 L HA -0.121 4.217 4.340 -0.003 0.000 0.206 91 L C 1.497 178.437 176.870 0.117 0.000 1.074 91 L CA 1.902 56.779 54.840 0.061 0.000 0.745 91 L CB -0.024 42.102 42.059 0.111 0.000 0.898 91 L HN 0.008 nan 8.230 nan 0.000 0.433 92 D N -1.277 119.175 120.400 0.088 0.000 2.144 92 D HA -0.149 4.489 4.640 -0.003 0.000 0.200 92 D C 1.975 178.314 176.300 0.064 0.000 0.978 92 D CA 1.767 55.826 54.000 0.098 0.000 0.833 92 D CB -0.059 40.776 40.800 0.058 0.000 0.961 92 D HN 0.374 nan 8.370 nan 0.000 0.470 93 T N 1.752 116.318 114.554 0.019 0.000 2.746 93 T HA -0.123 4.225 4.350 -0.003 0.000 0.267 93 T C 2.086 176.779 174.700 -0.012 0.000 1.039 93 T CA 0.418 62.519 62.100 0.002 0.000 1.142 93 T CB -0.299 68.550 68.868 -0.031 0.000 0.866 93 T HN 0.131 nan 8.240 nan 0.000 0.444 94 L N -0.456 120.718 121.223 -0.081 0.000 2.017 94 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 94 L C 2.139 178.855 176.870 -0.257 0.000 1.073 94 L CA 1.694 56.416 54.840 -0.196 0.000 0.745 94 L CB -0.293 41.558 42.059 -0.346 0.000 0.894 94 L HN 0.304 nan 8.230 nan 0.000 0.432 95 Y N -0.202 120.016 120.300 -0.136 0.000 2.439 95 Y HA -0.178 4.370 4.550 -0.002 0.000 0.292 95 Y C 2.308 178.007 175.900 -0.336 0.000 1.130 95 Y CA 0.865 58.728 58.100 -0.395 0.000 1.254 95 Y CB -0.128 38.078 38.460 -0.424 0.000 1.000 95 Y HN 0.310 nan 8.280 nan 0.000 0.554 96 D N -0.327 120.088 120.400 0.024 0.000 2.117 96 D HA -0.190 4.448 4.640 -0.003 0.000 0.198 96 D C 1.908 178.253 176.300 0.075 0.000 0.982 96 D CA 1.044 55.090 54.000 0.076 0.000 0.828 96 D CB -0.620 40.233 40.800 0.088 0.000 0.967 96 D HN 0.285 nan 8.370 nan 0.000 0.464 97 F N 1.630 121.540 119.950 -0.066 0.000 2.126 97 F HA -0.133 4.392 4.527 -0.003 0.000 0.299 97 F C 2.110 177.893 175.800 -0.027 0.000 1.096 97 F CA 1.137 59.105 58.000 -0.053 0.000 1.255 97 F CB -0.306 38.636 39.000 -0.097 0.000 0.997 97 F HN -0.136 nan 8.300 nan 0.000 0.479 98 I N -0.849 119.588 120.570 -0.221 0.000 2.233 98 I HA -0.284 3.884 4.170 -0.003 0.000 0.243 98 I C 2.082 178.246 176.117 0.078 0.000 1.093 98 I CA 1.398 62.568 61.300 -0.216 0.000 1.380 98 I CB -0.571 37.304 38.000 -0.207 0.000 1.067 98 I HN 0.072 nan 8.210 nan 0.000 0.413 99 F N 0.545 120.527 119.950 0.052 0.000 2.789 99 F HA -0.066 4.460 4.527 -0.003 0.000 0.300 99 F C 2.706 178.515 175.800 0.014 0.000 1.132 99 F CA 0.134 58.167 58.000 0.056 0.000 1.404 99 F CB -0.217 38.847 39.000 0.108 0.000 1.114 99 F HN 0.147 nan 8.300 nan 0.000 0.584 100 S N 1.625 117.410 115.700 0.140 0.000 2.393 100 S HA -0.379 4.089 4.470 -0.003 0.000 0.235 100 S C 2.155 176.791 174.600 0.060 0.000 1.061 100 S CA 1.497 59.741 58.200 0.074 0.000 1.129 100 S CB -0.876 62.328 63.200 0.007 0.000 1.011 100 S HN 0.327 nan 8.310 nan 0.000 0.436 101 A N 1.961 124.802 122.820 0.035 0.000 1.843 101 A HA 0.219 4.537 4.320 -0.003 0.000 0.213 101 A C 1.042 178.651 177.584 0.042 0.000 1.202 101 A CA 0.808 52.864 52.037 0.030 0.000 0.607 101 A CB -0.202 18.805 19.000 0.012 0.000 0.847 101 A HN 0.728 nan 8.150 nan 0.000 0.445 102 E N -0.425 119.808 120.200 0.056 0.000 2.263 102 E HA 0.386 4.734 4.350 -0.003 0.000 0.268 102 E C -1.568 175.037 176.600 0.008 0.000 0.884 102 E CA -0.456 55.963 56.400 0.031 0.000 0.766 102 E CB 1.834 31.547 29.700 0.021 0.000 1.196 102 E HN 0.110 nan 8.360 nan 0.000 0.416 103 T N 4.656 119.176 114.554 -0.056 0.000 2.743 103 T HA 0.289 4.637 4.350 -0.003 0.000 0.293 103 T C -1.899 172.665 174.700 -0.228 0.000 0.945 103 T CA -1.172 60.788 62.100 -0.234 0.000 1.030 103 T CB 0.509 69.268 68.868 -0.181 0.000 0.912 103 T HN 0.292 nan 8.240 nan 0.000 0.483 104 P HA 0.270 nan 4.420 nan 0.000 0.275 104 P C 0.544 177.765 177.300 -0.132 0.000 1.228 104 P CA -0.645 62.354 63.100 -0.169 0.000 0.786 104 P CB 1.389 33.008 31.700 -0.136 0.000 0.927 105 R N 2.316 122.783 120.500 -0.055 0.000 2.105 105 R HA 0.088 4.426 4.340 -0.003 0.000 0.214 105 R C 0.490 176.800 176.300 0.018 0.000 1.091 105 R CA 0.700 56.790 56.100 -0.017 0.000 1.007 105 R CB 0.246 30.541 30.300 -0.008 0.000 0.912 105 R HN 0.521 nan 8.270 nan 0.000 0.450 106 R N 0.887 121.398 120.500 0.017 0.000 2.439 106 R HA 0.370 4.709 4.340 -0.003 0.000 0.310 106 R C -1.581 174.758 176.300 0.065 0.000 0.955 106 R CA -0.434 55.693 56.100 0.045 0.000 0.853 106 R CB 1.880 32.194 30.300 0.023 0.000 1.171 106 R HN -0.094 nan 8.270 nan 0.000 0.449 107 V N 6.078 126.062 119.914 0.116 0.000 2.581 107 V HA 0.407 4.525 4.120 -0.003 0.000 0.303 107 V C -0.154 176.056 176.094 0.193 0.000 1.041 107 V CA -0.837 61.553 62.300 0.149 0.000 0.907 107 V CB 1.915 33.853 31.823 0.192 0.000 0.994 107 V HN 0.672 nan 8.190 nan 0.000 0.442 108 L N 3.563 124.899 121.223 0.188 0.000 2.297 108 L HA 0.430 4.768 4.340 -0.003 0.000 0.277 108 L C -0.333 176.667 176.870 0.216 0.000 1.040 108 L CA -0.351 54.657 54.840 0.281 0.000 0.867 108 L CB 1.014 43.207 42.059 0.224 0.000 1.244 108 L HN 0.571 nan 8.230 nan 0.000 0.433 109 D N 3.967 124.482 120.400 0.191 0.000 2.422 109 D HA 0.210 4.848 4.640 -0.003 0.000 0.227 109 D C -0.168 176.158 176.300 0.043 0.000 1.190 109 D CA -0.346 53.699 54.000 0.075 0.000 0.905 109 D CB 0.682 41.543 40.800 0.102 0.000 1.034 109 D HN 0.115 nan 8.370 nan 0.000 0.507 110 I N 2.718 123.311 120.570 0.038 0.000 2.471 110 I HA 0.200 4.368 4.170 -0.003 0.000 0.286 110 I C 1.165 177.290 176.117 0.013 0.000 1.079 110 I CA -0.406 60.922 61.300 0.047 0.000 1.398 110 I CB 0.499 38.543 38.000 0.073 0.000 1.403 110 I HN 0.532 nan 8.210 nan 0.000 0.530 111 A N 4.281 127.107 122.820 0.010 0.000 2.739 111 A HA -0.264 4.054 4.320 -0.003 0.000 0.296 111 A C 1.830 179.449 177.584 0.058 0.000 1.488 111 A CA 0.893 52.953 52.037 0.038 0.000 0.746 111 A CB -2.244 16.789 19.000 0.055 0.000 1.047 111 A HN 1.158 nan 8.150 nan 0.000 0.477 112 C N -2.017 117.309 119.300 0.044 0.000 2.385 112 C HA 0.297 4.755 4.460 -0.003 0.000 0.275 112 C C 2.710 177.740 174.990 0.066 0.000 1.207 112 C CA 1.232 60.293 59.018 0.071 0.000 1.760 112 C CB -1.661 26.147 27.740 0.113 0.000 2.051 112 C HN 2.822 nan 8.230 nan 0.000 0.467 113 G N 0.637 109.453 108.800 0.027 0.000 2.528 113 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.262 113 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.262 113 G C -0.069 174.664 174.900 -0.279 0.000 1.200 113 G CA 0.258 45.230 45.100 -0.212 0.000 0.951 113 G HN 0.768 nan 8.290 nan 0.000 0.566 114 L N 1.698 122.626 121.223 -0.492 0.000 2.558 114 L HA 0.223 4.561 4.340 -0.003 0.000 0.225 114 L C 2.381 179.199 176.870 -0.087 0.000 1.128 114 L CA 1.642 56.320 54.840 -0.270 0.000 0.868 114 L CB -0.935 40.966 42.059 -0.264 0.000 1.006 114 L HN 0.679 nan 8.230 nan 0.000 0.454 115 N N 0.653 119.364 118.700 0.017 0.000 2.096 115 N HA -0.208 4.530 4.740 -0.003 0.000 0.195 115 N C -0.894 174.680 175.510 0.106 0.000 1.017 115 N CA 1.924 55.050 53.050 0.127 0.000 0.870 115 N CB -0.715 37.904 38.487 0.219 0.000 1.024 115 N HN 0.153 nan 8.380 nan 0.000 0.434 116 P HA -0.177 nan 4.420 nan 0.000 0.218 116 P C 1.350 178.715 177.300 0.109 0.000 1.152 116 P CA 1.094 64.311 63.100 0.195 0.000 0.857 116 P CB -0.071 31.704 31.700 0.125 0.000 0.787 117 L N -1.247 119.946 121.223 -0.050 0.000 2.012 117 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 117 L C 2.481 179.291 176.870 -0.100 0.000 1.073 117 L CA 1.797 56.548 54.840 -0.149 0.000 0.748 117 L CB -1.298 40.612 42.059 -0.247 0.000 0.891 117 L HN -0.024 nan 8.230 nan 0.000 0.431 118 A N -0.092 122.694 122.820 -0.058 0.000 1.978 118 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 118 A C 2.247 179.716 177.584 -0.192 0.000 1.170 118 A CA 1.464 53.449 52.037 -0.087 0.000 0.636 118 A CB -0.657 18.345 19.000 0.005 0.000 0.810 118 A HN 0.392 nan 8.150 nan 0.000 0.448 119 L N -2.135 119.024 121.223 -0.107 0.000 2.141 119 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 119 L C 2.527 179.321 176.870 -0.127 0.000 1.094 119 L CA 1.404 56.211 54.840 -0.054 0.000 0.763 119 L CB -0.589 41.599 42.059 0.216 0.000 0.908 119 L HN 0.597 nan 8.230 nan 0.000 0.437 120 Y N 1.590 121.603 120.300 -0.479 0.000 2.070 120 Y HA -0.263 4.286 4.550 -0.003 0.000 0.280 120 Y C 2.258 177.906 175.900 -0.420 0.000 1.148 120 Y CA 1.571 59.151 58.100 -0.867 0.000 1.125 120 Y CB -0.342 37.449 38.460 -1.115 0.000 0.975 120 Y HN 0.175 nan 8.280 nan 0.000 0.492 121 E N -0.018 119.892 120.200 -0.483 0.000 2.510 121 E HA -0.150 4.198 4.350 -0.003 0.000 0.202 121 E C 1.444 177.858 176.600 -0.311 0.000 1.072 121 E CA 0.156 56.302 56.400 -0.423 0.000 0.883 121 E CB -0.023 29.570 29.700 -0.178 0.000 0.818 121 E HN 0.358 nan 8.360 nan 0.000 0.548 122 R N -0.544 119.788 120.500 -0.280 0.000 2.397 122 R HA 0.069 4.407 4.340 -0.003 0.000 0.241 122 R C 0.974 177.203 176.300 -0.119 0.000 0.914 122 R CA 0.511 56.536 56.100 -0.124 0.000 1.071 122 R CB 0.807 31.091 30.300 -0.026 0.000 1.116 122 R HN 0.265 nan 8.270 nan 0.000 0.524 123 G N 1.786 110.432 108.800 -0.257 0.000 2.160 123 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.251 123 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.251 123 G C 0.235 175.098 174.900 -0.062 0.000 1.008 123 G CA -0.087 44.893 45.100 -0.200 0.000 0.724 123 G HN 0.180 nan 8.290 nan 0.000 0.514 124 I N 0.733 121.304 120.570 0.001 0.000 2.471 124 I HA 0.290 4.458 4.170 -0.003 0.000 0.286 124 I C 1.814 178.119 176.117 0.313 0.000 1.079 124 I CA 0.626 61.992 61.300 0.110 0.000 1.398 124 I CB 0.888 38.986 38.000 0.162 0.000 1.403 124 I HN 0.208 nan 8.210 nan 0.000 0.530 125 A N 5.396 128.348 122.820 0.221 0.000 1.855 125 A HA -0.068 4.250 4.320 -0.003 0.000 0.215 125 A C 1.268 179.008 177.584 0.259 0.000 1.191 125 A CA 1.135 53.325 52.037 0.256 0.000 0.613 125 A CB -0.029 19.046 19.000 0.125 0.000 0.829 125 A HN 0.639 nan 8.150 nan 0.000 0.442 126 S N -1.447 114.351 115.700 0.163 0.000 2.521 126 S HA 0.606 5.074 4.470 -0.003 0.000 0.295 126 S C -1.238 173.421 174.600 0.098 0.000 1.098 126 S CA -0.529 57.705 58.200 0.056 0.000 0.999 126 S CB 1.487 64.700 63.200 0.021 0.000 1.034 126 S HN 0.378 nan 8.310 nan 0.000 0.483 127 V N 4.435 124.353 119.914 0.006 0.000 2.808 127 V HA 0.589 4.707 4.120 -0.003 0.000 0.308 127 V C -1.455 174.678 176.094 0.065 0.000 1.099 127 V CA -0.719 61.661 62.300 0.132 0.000 0.920 127 V CB 2.016 34.031 31.823 0.320 0.000 1.014 127 V HN 0.955 nan 8.190 nan 0.000 0.425 128 W N 3.708 124.977 121.300 -0.052 0.000 2.475 128 W HA 0.773 5.431 4.660 -0.004 0.000 0.320 128 W C 0.050 176.538 176.519 -0.051 0.000 1.022 128 W CA -0.423 56.830 57.345 -0.154 0.000 1.240 128 W CB 1.700 31.082 29.460 -0.131 0.000 1.328 128 W HN 0.764 nan 8.180 nan 0.000 0.439 129 G N 3.675 112.079 108.800 -0.661 0.000 2.495 129 G HA2 0.642 4.601 3.960 -0.003 0.000 0.318 129 G HA3 0.642 4.601 3.960 -0.003 0.000 0.318 129 G C -1.239 173.071 174.900 -0.983 0.000 1.257 129 G CA -0.690 44.133 45.100 -0.462 0.000 0.962 129 G HN 0.957 nan 8.290 nan 0.000 0.483 130 C N 0.780 119.596 119.300 -0.806 0.000 2.707 130 C HA 0.966 5.424 4.460 -0.003 0.000 0.313 130 C C -1.020 173.743 174.990 -0.379 0.000 1.209 130 C CA -0.910 57.602 59.018 -0.843 0.000 1.635 130 C CB 1.973 29.287 27.740 -0.710 0.000 2.206 130 C HN 0.743 nan 8.230 nan 0.000 0.485 131 D N -0.129 120.048 120.400 -0.372 0.000 2.725 131 D HA 0.330 4.968 4.640 -0.003 0.000 0.292 131 D C -0.287 176.030 176.300 0.029 0.000 1.288 131 D CA -0.446 53.538 54.000 -0.027 0.000 0.784 131 D CB 1.598 42.520 40.800 0.203 0.000 1.308 131 D HN 0.853 nan 8.370 nan 0.000 0.429 132 I N -0.499 120.141 120.570 0.117 0.000 3.864 132 I HA 0.365 4.533 4.170 -0.003 0.000 0.326 132 I C -0.127 176.105 176.117 0.192 0.000 1.444 132 I CA 0.032 61.403 61.300 0.118 0.000 1.195 132 I CB 0.066 38.115 38.000 0.082 0.000 1.124 132 I HN 0.065 nan 8.210 nan 0.000 0.407 133 H N 1.917 121.099 119.070 0.186 0.000 3.181 133 H HA 0.257 4.811 4.556 -0.003 0.000 0.331 133 H C 0.239 175.678 175.328 0.184 0.000 0.988 133 H CA -0.345 55.794 56.048 0.151 0.000 1.449 133 H CB 1.687 31.508 29.762 0.098 0.000 1.749 133 H HN 0.146 nan 8.280 nan 0.000 0.501 134 Q N 3.184 123.179 119.800 0.325 0.000 2.181 134 Q HA -0.065 4.273 4.340 -0.003 0.000 0.205 134 Q C 1.879 177.946 176.000 0.112 0.000 0.980 134 Q CA 1.506 57.452 55.803 0.239 0.000 0.862 134 Q CB -0.266 28.555 28.738 0.138 0.000 0.905 134 Q HN 0.971 nan 8.270 nan 0.000 0.429 135 G N 0.703 109.739 108.800 0.393 0.000 2.475 135 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.220 135 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.220 135 G C 1.556 176.352 174.900 -0.174 0.000 1.125 135 G CA 0.788 45.934 45.100 0.077 0.000 0.755 135 G HN 0.333 nan 8.290 nan 0.000 0.565 136 L N 0.464 121.537 121.223 -0.250 0.000 1.976 136 L HA -0.004 4.334 4.340 -0.003 0.000 0.209 136 L C 3.232 179.739 176.870 -0.604 0.000 1.071 136 L CA 1.292 55.900 54.840 -0.387 0.000 0.746 136 L CB -0.898 41.003 42.059 -0.263 0.000 0.890 136 L HN 0.324 nan 8.230 nan 0.000 0.432 137 G N -0.549 107.495 108.800 -1.259 0.000 2.422 137 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.218 137 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.218 137 G C 1.087 175.757 174.900 -0.383 0.000 1.146 137 G CA 0.853 45.277 45.100 -1.126 0.000 0.769 137 G HN 0.308 nan 8.290 nan 0.000 0.547 138 D N 0.106 120.333 120.400 -0.288 0.000 2.190 138 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 138 D C 2.639 178.876 176.300 -0.104 0.000 0.992 138 D CA 0.780 54.705 54.000 -0.125 0.000 0.854 138 D CB -0.185 40.568 40.800 -0.078 0.000 0.936 138 D HN 0.272 nan 8.370 nan 0.000 0.462 139 V N 0.412 120.232 119.914 -0.157 0.000 2.446 139 V HA -0.080 4.038 4.120 -0.003 0.000 0.244 139 V C 2.315 178.336 176.094 -0.121 0.000 1.039 139 V CA 0.840 63.058 62.300 -0.138 0.000 1.045 139 V CB -0.123 31.591 31.823 -0.181 0.000 0.681 139 V HN 0.164 nan 8.190 nan 0.000 0.459 140 I N -0.235 120.236 120.570 -0.163 0.000 2.716 140 I HA -0.103 4.066 4.170 -0.003 0.000 0.259 140 I C 2.389 178.515 176.117 0.015 0.000 1.172 140 I CA 1.042 62.241 61.300 -0.168 0.000 1.478 140 I CB -0.612 37.118 38.000 -0.450 0.000 1.104 140 I HN 0.252 nan 8.210 nan 0.000 0.439 141 T N 2.255 116.884 114.554 0.124 0.000 2.701 141 T HA -0.045 4.303 4.350 -0.003 0.000 0.263 141 T C -0.315 174.478 174.700 0.154 0.000 1.040 141 T CA 1.394 63.636 62.100 0.237 0.000 1.147 141 T CB -1.343 67.638 68.868 0.188 0.000 0.865 141 T HN 0.276 nan 8.240 nan 0.000 0.426 142 P HA -0.143 nan 4.420 nan 0.000 0.217 142 P C 1.368 178.728 177.300 0.100 0.000 1.148 142 P CA 1.121 64.268 63.100 0.079 0.000 0.828 142 P CB -0.195 31.539 31.700 0.056 0.000 0.783 143 F N 1.587 121.518 119.950 -0.032 0.000 2.075 143 F HA -0.062 4.464 4.527 -0.003 0.000 0.297 143 F C 2.507 178.290 175.800 -0.028 0.000 1.113 143 F CA 1.704 59.665 58.000 -0.065 0.000 1.218 143 F CB -1.075 37.855 39.000 -0.116 0.000 0.984 143 F HN -0.079 nan 8.300 nan 0.000 0.472 144 A N 0.558 123.451 122.820 0.121 0.000 1.908 144 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 144 A C 2.404 180.005 177.584 0.028 0.000 1.181 144 A CA 2.742 54.880 52.037 0.169 0.000 0.627 144 A CB -1.465 17.752 19.000 0.361 0.000 0.818 144 A HN 0.470 nan 8.150 nan 0.000 0.445 145 R N 0.124 120.643 120.500 0.033 0.000 2.070 145 R HA -0.125 4.213 4.340 -0.003 0.000 0.233 145 R C 2.003 178.272 176.300 -0.052 0.000 1.137 145 R CA 2.011 58.114 56.100 0.005 0.000 0.945 145 R CB -1.513 28.800 30.300 0.023 0.000 0.845 145 R HN 0.799 nan 8.270 nan 0.000 0.430 146 E N 0.310 120.452 120.200 -0.097 0.000 2.455 146 E HA -0.139 4.209 4.350 -0.003 0.000 0.202 146 E C 0.554 177.029 176.600 -0.209 0.000 1.045 146 E CA 1.107 57.426 56.400 -0.134 0.000 0.872 146 E CB 0.006 29.628 29.700 -0.130 0.000 0.792 146 E HN 0.623 nan 8.360 nan 0.000 0.542 147 K N 0.390 120.635 120.400 -0.259 0.000 2.564 147 K HA 0.053 4.371 4.320 -0.003 0.000 0.201 147 K C -0.692 175.861 176.600 -0.079 0.000 1.086 147 K CA 0.043 56.174 56.287 -0.260 0.000 1.062 147 K CB 0.870 33.012 32.500 -0.597 0.000 0.849 147 K HN -0.003 nan 8.250 nan 0.000 0.529 148 D N 0.885 121.271 120.400 -0.024 0.000 2.692 148 D HA -0.224 4.415 4.640 -0.003 0.000 0.233 148 D C -0.786 175.603 176.300 0.147 0.000 1.172 148 D CA 1.099 55.126 54.000 0.045 0.000 0.636 148 D CB -0.764 40.058 40.800 0.037 0.000 1.028 148 D HN 0.347 nan 8.370 nan 0.000 0.419 149 W N 1.842 123.110 121.300 -0.054 0.000 2.361 149 W HA 0.362 5.020 4.660 -0.003 0.000 0.309 149 W C -0.106 176.474 176.519 0.101 0.000 1.122 149 W CA -1.294 56.071 57.345 0.033 0.000 1.208 149 W CB 0.795 30.237 29.460 -0.029 0.000 1.246 149 W HN -0.144 nan 8.180 nan 0.000 0.490 150 D N 6.152 126.411 120.400 -0.235 0.000 2.398 150 D HA 0.057 4.695 4.640 -0.003 0.000 0.250 150 D C -1.361 174.565 176.300 -0.623 0.000 1.287 150 D CA 0.236 54.050 54.000 -0.311 0.000 0.992 150 D CB -0.781 39.936 40.800 -0.138 0.000 1.071 150 D HN 0.175 nan 8.370 nan 0.000 0.514 151 F N 2.201 121.706 119.950 -0.742 0.000 2.556 151 F HA 0.548 5.073 4.527 -0.003 0.000 0.314 151 F C -1.222 174.393 175.800 -0.309 0.000 1.106 151 F CA -0.550 56.998 58.000 -0.754 0.000 0.911 151 F CB 1.971 40.271 39.000 -1.168 0.000 1.190 151 F HN -0.028 nan 8.300 nan 0.000 0.448 152 T N 6.787 120.572 114.554 -1.282 0.000 2.848 152 T HA 0.402 4.751 4.350 -0.003 0.000 0.285 152 T C -1.666 172.264 174.700 -1.283 0.000 0.995 152 T CA -0.319 61.188 62.100 -0.988 0.000 0.970 152 T CB 1.050 69.727 68.868 -0.319 0.000 0.976 152 T HN 0.491 nan 8.240 nan 0.000 0.441 153 F N 3.073 122.428 119.950 -0.991 0.000 2.427 153 F HA 0.709 5.234 4.527 -0.003 0.000 0.346 153 F C -0.347 175.200 175.800 -0.423 0.000 1.120 153 F CA -0.873 56.749 58.000 -0.630 0.000 1.033 153 F CB 0.719 39.620 39.000 -0.166 0.000 1.126 153 F HN 0.630 nan 8.300 nan 0.000 0.462 154 A N 6.652 128.716 122.820 -1.260 0.000 2.304 154 A HA 0.573 4.891 4.320 -0.003 0.000 0.314 154 A C -1.606 175.378 177.584 -1.001 0.000 1.187 154 A CA -0.727 50.825 52.037 -0.809 0.000 0.810 154 A CB 0.903 19.649 19.000 -0.425 0.000 1.183 154 A HN 0.802 nan 8.150 nan 0.000 0.487 155 L N 2.547 123.450 121.223 -0.534 0.000 2.385 155 L HA 0.406 4.744 4.340 -0.003 0.000 0.285 155 L C 0.099 176.866 176.870 -0.172 0.000 1.125 155 L CA 0.870 55.543 54.840 -0.278 0.000 0.890 155 L CB -0.171 41.901 42.059 0.020 0.000 1.251 155 L HN 0.776 nan 8.230 nan 0.000 0.445 156 Q N 3.041 122.730 119.800 -0.185 0.000 2.309 156 Q HA 0.255 4.593 4.340 -0.003 0.000 0.273 156 Q C -1.741 174.239 176.000 -0.033 0.000 1.040 156 Q CA -0.722 55.038 55.803 -0.072 0.000 0.834 156 Q CB 1.843 30.565 28.738 -0.027 0.000 1.345 156 Q HN 0.571 nan 8.270 nan 0.000 0.414 157 D N 3.416 123.817 120.400 0.001 0.000 2.359 157 D HA 0.112 4.750 4.640 -0.003 0.000 0.230 157 D C 1.132 177.451 176.300 0.032 0.000 1.118 157 D CA -0.228 53.783 54.000 0.018 0.000 0.844 157 D CB 1.771 42.582 40.800 0.018 0.000 1.059 157 D HN 0.534 nan 8.370 nan 0.000 0.493 158 V N 2.666 122.607 119.914 0.044 0.000 3.330 158 V HA -0.102 4.017 4.120 -0.003 0.000 0.273 158 V C 1.740 177.864 176.094 0.050 0.000 1.179 158 V CA 0.893 63.228 62.300 0.057 0.000 1.174 158 V CB -0.784 31.080 31.823 0.069 0.000 0.794 158 V HN 0.552 nan 8.190 nan 0.000 0.527 159 L N -1.324 119.924 121.223 0.043 0.000 2.477 159 L HA 0.106 4.444 4.340 -0.003 0.000 0.220 159 L C 2.193 179.084 176.870 0.034 0.000 1.106 159 L CA 0.570 55.434 54.840 0.041 0.000 0.851 159 L CB -0.010 42.073 42.059 0.039 0.000 0.994 159 L HN 0.415 nan 8.230 nan 0.000 0.462 160 C N -0.484 118.833 119.300 0.029 0.000 2.535 160 C HA 0.504 4.962 4.460 -0.003 0.000 0.310 160 C C 1.141 176.144 174.990 0.022 0.000 1.344 160 C CA -0.179 58.852 59.018 0.022 0.000 1.831 160 C CB 0.079 27.828 27.740 0.015 0.000 2.284 160 C HN 0.417 nan 8.230 nan 0.000 0.523 161 A N 1.536 124.372 122.820 0.026 0.000 2.459 161 A HA 0.707 5.025 4.320 -0.003 0.000 0.296 161 A C -2.894 174.712 177.584 0.036 0.000 1.039 161 A CA -0.889 51.163 52.037 0.025 0.000 0.698 161 A CB 1.003 20.015 19.000 0.020 0.000 1.261 161 A HN 0.147 nan 8.150 nan 0.000 0.405 162 P HA 0.485 nan 4.420 nan 0.000 0.279 162 P C -2.811 174.499 177.300 0.018 0.000 1.276 162 P CA -1.663 61.458 63.100 0.035 0.000 0.801 162 P CB -0.179 31.537 31.700 0.026 0.000 1.127 163 P HA 0.162 nan 4.420 nan 0.000 0.276 163 P C 0.176 177.351 177.300 -0.208 0.000 1.235 163 P CA 0.155 63.188 63.100 -0.111 0.000 0.772 163 P CB 0.205 31.838 31.700 -0.110 0.000 0.871 164 A N 2.904 125.552 122.820 -0.288 0.000 2.238 164 A HA 0.034 4.352 4.320 -0.003 0.000 0.210 164 A C 0.797 178.171 177.584 -0.350 0.000 1.179 164 A CA 0.437 52.326 52.037 -0.247 0.000 0.827 164 A CB -0.320 18.572 19.000 -0.181 0.000 0.856 164 A HN 0.417 nan 8.150 nan 0.000 0.488 165 E N -0.072 119.766 120.200 -0.603 0.000 2.371 165 E HA 0.582 4.931 4.350 -0.003 0.000 0.257 165 E C -0.111 176.267 176.600 -0.370 0.000 1.134 165 E CA 0.157 56.180 56.400 -0.628 0.000 0.919 165 E CB 0.955 29.941 29.700 -1.189 0.000 1.025 165 E HN 0.293 nan 8.360 nan 0.000 0.438 166 A N -0.186 122.472 122.820 -0.270 0.000 2.423 166 A HA 0.856 5.174 4.320 -0.003 0.000 0.304 166 A C -0.108 177.411 177.584 -0.108 0.000 1.104 166 A CA 0.089 52.034 52.037 -0.153 0.000 0.757 166 A CB 2.102 21.032 19.000 -0.116 0.000 1.313 166 A HN 0.574 nan 8.150 nan 0.000 0.423 167 G N -0.884 107.883 108.800 -0.055 0.000 2.495 167 G HA2 0.454 4.412 3.960 -0.003 0.000 0.294 167 G HA3 0.454 4.412 3.960 -0.003 0.000 0.294 167 G C -0.691 174.210 174.900 0.001 0.000 1.397 167 G CA -0.103 44.987 45.100 -0.018 0.000 0.790 167 G HN 0.420 nan 8.290 nan 0.000 0.486 168 D N -1.144 119.264 120.400 0.014 0.000 2.162 168 D HA 0.069 4.707 4.640 -0.003 0.000 0.205 168 D C 0.514 176.840 176.300 0.043 0.000 0.964 168 D CA 1.003 55.014 54.000 0.017 0.000 0.847 168 D CB 0.620 41.421 40.800 0.002 0.000 0.988 168 D HN 0.140 nan 8.370 nan 0.000 0.480 169 L N -0.417 120.845 121.223 0.064 0.000 2.393 169 L HA 0.618 4.956 4.340 -0.003 0.000 0.260 169 L C -1.868 175.069 176.870 0.112 0.000 1.002 169 L CA -0.890 54.012 54.840 0.103 0.000 0.818 169 L CB 2.230 44.374 42.059 0.142 0.000 1.369 169 L HN -0.113 nan 8.230 nan 0.000 0.412 170 A N 4.133 127.022 122.820 0.116 0.000 2.374 170 A HA 0.757 5.075 4.320 -0.003 0.000 0.305 170 A C -1.637 175.978 177.584 0.051 0.000 1.053 170 A CA -0.482 51.613 52.037 0.097 0.000 0.726 170 A CB 1.015 20.074 19.000 0.099 0.000 1.229 170 A HN 0.654 nan 8.150 nan 0.000 0.431 171 L N 2.853 124.052 121.223 -0.039 0.000 2.265 171 L HA 0.466 4.804 4.340 -0.003 0.000 0.289 171 L C -1.047 175.667 176.870 -0.261 0.000 1.033 171 L CA -0.361 54.304 54.840 -0.292 0.000 0.814 171 L CB 1.188 42.881 42.059 -0.611 0.000 1.203 171 L HN 0.613 nan 8.230 nan 0.000 0.423 172 I N 3.810 124.292 120.570 -0.147 0.000 2.778 172 I HA 0.264 4.432 4.170 -0.003 0.000 0.285 172 I C -0.259 175.908 176.117 0.083 0.000 1.236 172 I CA 0.165 61.440 61.300 -0.042 0.000 1.089 172 I CB -0.075 37.913 38.000 -0.020 0.000 1.601 172 I HN 0.315 nan 8.210 nan 0.000 0.573 173 F N 3.238 123.148 119.950 -0.066 0.000 2.410 173 F HA 0.247 4.772 4.527 -0.003 0.000 0.348 173 F C 1.043 176.768 175.800 -0.125 0.000 1.106 173 F CA -1.336 56.602 58.000 -0.103 0.000 1.163 173 F CB 0.748 39.729 39.000 -0.032 0.000 1.129 173 F HN 0.256 nan 8.300 nan 0.000 0.516 174 K N 2.848 123.229 120.400 -0.030 0.000 4.166 174 K HA -0.234 4.084 4.320 -0.003 0.000 0.276 174 K C -0.059 176.510 176.600 -0.052 0.000 0.808 174 K CA 0.142 56.371 56.287 -0.098 0.000 0.717 174 K CB -0.737 31.734 32.500 -0.047 0.000 1.774 174 K HN 0.518 nan 8.250 nan 0.000 0.427 175 L N -0.222 120.945 121.223 -0.094 0.000 2.718 175 L HA 0.210 4.548 4.340 -0.003 0.000 0.247 175 L C 1.087 177.939 176.870 -0.029 0.000 1.028 175 L CA 0.352 55.173 54.840 -0.032 0.000 1.031 175 L CB -0.107 41.952 42.059 0.001 0.000 1.910 175 L HN 0.270 nan 8.230 nan 0.000 0.526 176 L N 1.409 122.594 121.223 -0.064 0.000 2.051 176 L HA -0.147 4.192 4.340 -0.003 0.000 0.214 176 L C -0.670 176.237 176.870 0.061 0.000 1.076 176 L CA 2.609 57.483 54.840 0.056 0.000 0.758 176 L CB -1.683 40.456 42.059 0.134 0.000 0.890 176 L HN 0.208 nan 8.230 nan 0.000 0.433 177 P HA -0.139 nan 4.420 nan 0.000 0.216 177 P C 2.023 179.317 177.300 -0.011 0.000 1.153 177 P CA 1.262 64.339 63.100 -0.037 0.000 0.848 177 P CB 0.048 31.696 31.700 -0.086 0.000 0.787 178 L N -1.864 119.361 121.223 0.003 0.000 2.217 178 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 178 L C 2.387 179.274 176.870 0.028 0.000 1.107 178 L CA 0.944 55.796 54.840 0.020 0.000 0.783 178 L CB -0.724 41.350 42.059 0.026 0.000 0.919 178 L HN -0.018 nan 8.230 nan 0.000 0.442 179 L N -0.412 120.833 121.223 0.037 0.000 2.044 179 L HA -0.166 4.172 4.340 -0.003 0.000 0.205 179 L C 2.633 179.538 176.870 0.059 0.000 1.075 179 L CA 0.902 55.775 54.840 0.055 0.000 0.747 179 L CB -0.224 41.881 42.059 0.077 0.000 0.903 179 L HN 0.206 nan 8.230 nan 0.000 0.435 180 E N 0.524 120.755 120.200 0.051 0.000 2.150 180 E HA -0.248 4.101 4.350 -0.003 0.000 0.193 180 E C 2.188 178.792 176.600 0.007 0.000 0.985 180 E CA 1.213 57.637 56.400 0.039 0.000 0.814 180 E CB -0.044 29.624 29.700 -0.053 0.000 0.752 180 E HN 0.188 nan 8.360 nan 0.000 0.466 181 R N -0.185 120.311 120.500 -0.007 0.000 2.148 181 R HA -0.070 4.268 4.340 -0.003 0.000 0.223 181 R C 1.772 178.082 176.300 0.018 0.000 1.088 181 R CA 1.321 57.420 56.100 -0.002 0.000 0.985 181 R CB -0.009 30.291 30.300 -0.000 0.000 0.880 181 R HN 0.024 nan 8.270 nan 0.000 0.451 182 E N 0.155 120.371 120.200 0.028 0.000 2.158 182 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 182 E C -0.216 176.406 176.600 0.038 0.000 0.982 182 E CA 0.804 57.224 56.400 0.033 0.000 0.823 182 E CB 0.442 30.164 29.700 0.036 0.000 0.766 182 E HN 0.247 nan 8.360 nan 0.000 0.468 183 Q N -0.402 119.424 119.800 0.045 0.000 2.444 183 Q HA 0.448 4.787 4.340 -0.003 0.000 0.239 183 Q C -1.556 174.483 176.000 0.065 0.000 0.853 183 Q CA -0.448 55.386 55.803 0.051 0.000 0.856 183 Q CB 1.174 29.943 28.738 0.052 0.000 1.413 183 Q HN 0.186 nan 8.270 nan 0.000 0.437 184 A N 1.858 124.716 122.820 0.064 0.000 2.587 184 A HA 0.401 4.719 4.320 -0.003 0.000 0.235 184 A C 1.355 179.002 177.584 0.106 0.000 1.044 184 A CA 1.373 53.461 52.037 0.085 0.000 0.754 184 A CB -0.439 18.605 19.000 0.073 0.000 0.968 184 A HN 1.649 nan 8.150 nan 0.000 0.509 185 G N 1.099 109.990 108.800 0.152 0.000 2.184 185 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.264 185 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.264 185 G C 1.291 176.273 174.900 0.137 0.000 0.975 185 G CA 1.381 46.572 45.100 0.151 0.000 0.642 185 G HN 2.140 nan 8.290 nan 0.000 0.536 186 S N -0.077 115.701 115.700 0.130 0.000 2.461 186 S HA 0.587 5.055 4.470 -0.003 0.000 0.228 186 S C 1.774 176.456 174.600 0.136 0.000 1.005 186 S CA 1.406 59.674 58.200 0.112 0.000 0.942 186 S CB -0.041 63.213 63.200 0.090 0.000 0.776 186 S HN 1.909 nan 8.310 nan 0.000 0.514 190 L N 1.015 122.293 121.223 0.092 0.000 2.072 190 L HA 0.155 4.493 4.340 -0.003 0.000 0.205 190 L C 1.965 178.898 176.870 0.106 0.000 1.079 190 L CA 2.232 57.127 54.840 0.091 0.000 0.752 190 L CB -0.541 41.572 42.059 0.089 0.000 0.906 190 L HN 0.437 nan 8.230 nan 0.000 0.436 191 L N -0.941 120.340 121.223 0.096 0.000 2.141 191 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 191 L C 2.580 179.660 176.870 0.351 0.000 1.094 191 L CA 1.119 56.040 54.840 0.135 0.000 0.763 191 L CB -0.711 41.259 42.059 -0.148 0.000 0.908 191 L HN 0.394 nan 8.230 nan 0.000 0.437 192 Q N -0.132 119.854 119.800 0.309 0.000 2.224 192 Q HA -0.141 4.197 4.340 -0.003 0.000 0.203 192 Q C 2.157 178.254 176.000 0.162 0.000 0.970 192 Q CA 1.744 57.735 55.803 0.313 0.000 0.865 192 Q CB -0.064 28.803 28.738 0.214 0.000 0.922 192 Q HN 0.582 nan 8.270 nan 0.000 0.445 193 S N -0.638 115.135 115.700 0.122 0.000 2.556 193 S HA 0.181 4.649 4.470 -0.003 0.000 0.216 193 S C 0.547 175.177 174.600 0.050 0.000 0.970 193 S CA -0.387 57.852 58.200 0.065 0.000 0.912 193 S CB 0.055 63.284 63.200 0.048 0.000 0.790 193 S HN 0.122 nan 8.310 nan 0.000 0.504 194 L N 3.055 124.329 121.223 0.086 0.000 2.361 194 L HA 0.312 4.650 4.340 -0.003 0.000 0.278 194 L C 0.471 177.362 176.870 0.034 0.000 1.113 194 L CA -0.493 54.384 54.840 0.062 0.000 0.849 194 L CB 0.311 42.434 42.059 0.107 0.000 1.155 194 L HN 0.157 nan 8.230 nan 0.000 0.452 195 N N 3.144 121.833 118.700 -0.018 0.000 3.178 195 N HA 0.070 4.808 4.740 -0.003 0.000 0.300 195 N C -0.812 174.686 175.510 -0.021 0.000 1.242 195 N CA -0.044 52.985 53.050 -0.035 0.000 1.192 195 N CB -0.062 38.379 38.487 -0.078 0.000 1.463 195 N HN 0.708 nan 8.380 nan 0.000 0.539 196 T N -1.676 112.886 114.554 0.013 0.000 2.923 196 T HA 0.417 4.766 4.350 -0.003 0.000 0.311 196 T C -2.331 172.391 174.700 0.037 0.000 1.183 196 T CA -1.143 60.974 62.100 0.028 0.000 1.020 196 T CB 2.502 71.404 68.868 0.057 0.000 1.165 196 T HN -0.056 nan 8.240 nan 0.000 0.482 197 P HA 0.206 nan 4.420 nan 0.000 0.230 197 P C 0.269 177.607 177.300 0.064 0.000 1.168 197 P CA 0.150 63.264 63.100 0.023 0.000 0.793 197 P CB 0.613 32.318 31.700 0.009 0.000 0.851 201 V N 1.901 121.916 119.914 0.169 0.000 2.769 201 V HA 0.941 5.059 4.120 -0.003 0.000 0.312 201 V C 0.431 176.447 176.094 -0.129 0.000 1.058 201 V CA 0.117 62.385 62.300 -0.053 0.000 0.952 201 V CB 2.046 33.681 31.823 -0.314 0.000 1.019 201 V HN 1.625 nan 8.190 nan 0.000 0.445 202 S N 2.246 117.705 115.700 -0.402 0.000 2.550 202 S HA 0.863 5.331 4.470 -0.003 0.000 0.270 202 S C -1.460 172.694 174.600 -0.742 0.000 1.145 202 S CA -0.660 57.304 58.200 -0.394 0.000 0.852 202 S CB 1.799 64.829 63.200 -0.283 0.000 1.119 202 S HN 0.348 nan 8.310 nan 0.000 0.465 203 F N -0.077 119.785 119.950 -0.146 0.000 2.599 203 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 203 F C -2.771 172.922 175.800 -0.178 0.000 1.076 203 F CA -2.276 55.554 58.000 -0.283 0.000 0.937 203 F CB 1.650 40.397 39.000 -0.421 0.000 1.282 203 F HN 0.334 nan 8.300 nan 0.000 0.460 204 P HA 0.149 nan 4.420 nan 0.000 0.274 204 P C 0.618 178.023 177.300 0.174 0.000 1.231 204 P CA -0.101 63.038 63.100 0.064 0.000 0.790 204 P CB 0.761 32.500 31.700 0.065 0.000 0.951 205 T N -0.743 113.877 114.554 0.110 0.000 3.067 205 T HA 0.021 4.369 4.350 -0.003 0.000 0.261 205 T C 0.653 175.415 174.700 0.104 0.000 1.110 205 T CA 0.234 62.399 62.100 0.109 0.000 1.113 205 T CB -0.273 68.620 68.868 0.041 0.000 0.917 205 T HN 0.436 nan 8.240 nan 0.000 0.499 206 R N 1.587 122.145 120.500 0.097 0.000 2.668 206 R HA 0.680 5.018 4.340 -0.003 0.000 0.279 206 R C 0.010 176.373 176.300 0.105 0.000 0.976 206 R CA -0.687 55.457 56.100 0.073 0.000 0.978 206 R CB 0.897 31.222 30.300 0.041 0.000 1.133 206 R HN 0.144 nan 8.270 nan 0.000 0.484 217 A N 1.339 123.960 122.820 -0.331 0.000 1.969 217 A HA -0.263 4.055 4.320 -0.003 0.000 0.223 217 A C 1.396 178.758 177.584 -0.369 0.000 1.218 217 A CA 2.008 53.856 52.037 -0.315 0.000 0.667 217 A CB -0.304 18.597 19.000 -0.165 0.000 0.826 217 A HN 0.307 nan 8.150 nan 0.000 0.472 218 N N -1.281 117.258 118.700 -0.269 0.000 2.558 218 N HA 0.364 5.102 4.740 -0.003 0.000 0.242 218 N C 0.102 175.524 175.510 -0.146 0.000 0.979 218 N CA -0.491 52.458 53.050 -0.169 0.000 0.931 218 N CB 0.238 38.694 38.487 -0.051 0.000 1.122 218 N HN 0.353 nan 8.380 nan 0.000 0.508 219 Y N 2.084 122.343 120.300 -0.069 0.000 2.200 219 Y HA -0.131 4.420 4.550 0.002 0.000 0.290 219 Y C 2.249 178.035 175.900 -0.190 0.000 1.137 219 Y CA 1.315 59.285 58.100 -0.216 0.000 1.163 219 Y CB 0.045 38.209 38.460 -0.494 0.000 0.988 219 Y HN 0.685 nan 8.280 nan 0.000 0.518 220 A N 0.497 123.375 122.820 0.098 0.000 1.883 220 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 220 A C 2.414 180.092 177.584 0.156 0.000 1.186 220 A CA 2.071 54.234 52.037 0.210 0.000 0.624 220 A CB -1.313 17.837 19.000 0.250 0.000 0.822 220 A HN 0.437 nan 8.150 nan 0.000 0.444 221 A N -1.979 120.910 122.820 0.116 0.000 1.972 221 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 221 A C 1.956 179.597 177.584 0.096 0.000 1.169 221 A CA 1.630 53.719 52.037 0.087 0.000 0.635 221 A CB -0.746 18.294 19.000 0.066 0.000 0.810 221 A HN 0.906 nan 8.150 nan 0.000 0.446 222 W N -0.738 120.542 121.300 -0.033 0.000 2.444 222 W HA -0.046 4.611 4.660 -0.006 0.000 0.308 222 W C 1.790 178.305 176.519 -0.007 0.000 1.183 222 W CA 1.481 58.815 57.345 -0.018 0.000 1.340 222 W CB -0.599 28.861 29.460 -0.001 0.000 1.138 222 W HN 0.287 nan 8.180 nan 0.000 0.510 223 F N 1.949 121.711 119.950 -0.313 0.000 2.102 223 F HA -0.172 4.353 4.527 -0.005 0.000 0.298 223 F C 2.198 177.703 175.800 -0.492 0.000 1.105 223 F CA 2.620 60.260 58.000 -0.600 0.000 1.239 223 F CB -0.726 37.998 39.000 -0.460 0.000 0.991 223 F HN -0.030 nan 8.300 nan 0.000 0.474 224 E N -0.470 119.565 120.200 -0.276 0.000 2.110 224 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 224 E C 2.446 178.884 176.600 -0.271 0.000 0.988 224 E CA 0.968 57.223 56.400 -0.241 0.000 0.804 224 E CB -0.684 29.023 29.700 0.012 0.000 0.745 224 E HN 0.558 nan 8.360 nan 0.000 0.458 225 G N 0.389 109.044 108.800 -0.242 0.000 2.448 225 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.218 225 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.218 225 G C 1.329 176.047 174.900 -0.303 0.000 1.135 225 G CA 0.622 45.596 45.100 -0.209 0.000 0.784 225 G HN 0.346 nan 8.290 nan 0.000 0.543 226 G N -0.384 108.103 108.800 -0.522 0.000 3.277 226 G HA2 0.361 4.319 3.960 -0.003 0.000 0.243 226 G HA3 0.361 4.319 3.960 -0.003 0.000 0.243 226 G C 0.104 174.687 174.900 -0.528 0.000 1.107 226 G CA -0.408 44.376 45.100 -0.527 0.000 0.771 226 G HN 0.282 nan 8.290 nan 0.000 0.544 227 L N 2.180 123.044 121.223 -0.598 0.000 2.418 227 L HA 0.408 4.747 4.340 -0.003 0.000 0.274 227 L C -1.954 174.760 176.870 -0.260 0.000 1.135 227 L CA -1.788 52.700 54.840 -0.588 0.000 0.870 227 L CB 0.589 42.187 42.059 -0.770 0.000 1.154 227 L HN -0.130 nan 8.230 nan 0.000 0.462 228 P HA 0.018 nan 4.420 nan 0.000 0.265 228 P C 0.154 177.542 177.300 0.145 0.000 1.187 228 P CA 0.250 63.404 63.100 0.090 0.000 0.766 228 P CB 0.699 32.564 31.700 0.275 0.000 0.820 229 A N 3.679 126.533 122.820 0.058 0.000 2.076 229 A HA -0.201 4.117 4.320 -0.003 0.000 0.220 229 A C 1.732 179.330 177.584 0.023 0.000 1.160 229 A CA 1.469 53.524 52.037 0.030 0.000 0.653 229 A CB -0.795 18.207 19.000 0.003 0.000 0.801 229 A HN 0.712 nan 8.150 nan 0.000 0.455 230 E N -1.013 119.188 120.200 0.003 0.000 2.418 230 E HA -0.037 4.311 4.350 -0.003 0.000 0.197 230 E C -0.462 175.984 176.600 -0.257 0.000 1.026 230 E CA 0.106 56.413 56.400 -0.155 0.000 0.862 230 E CB -0.258 29.281 29.700 -0.267 0.000 0.799 230 E HN 0.526 nan 8.360 nan 0.000 0.518 231 F N 2.060 121.987 119.950 -0.039 0.000 2.425 231 F HA 0.316 4.841 4.527 -0.002 0.000 0.331 231 F C 0.566 176.351 175.800 -0.027 0.000 1.085 231 F CA -0.996 56.987 58.000 -0.028 0.000 1.028 231 F CB 1.361 40.329 39.000 -0.053 0.000 1.177 231 F HN -0.076 nan 8.300 nan 0.000 0.487 232 E N 1.724 122.044 120.200 0.200 0.000 2.288 232 E HA 0.563 4.912 4.350 -0.003 0.000 0.268 232 E C -1.449 175.251 176.600 0.167 0.000 0.885 232 E CA -0.786 55.693 56.400 0.131 0.000 0.767 232 E CB 2.270 32.021 29.700 0.085 0.000 1.220 232 E HN 0.548 nan 8.360 nan 0.000 0.427 233 I N 3.063 123.726 120.570 0.156 0.000 2.282 233 I HA 0.077 4.245 4.170 -0.003 0.000 0.290 233 I C 0.788 177.014 176.117 0.181 0.000 1.090 233 I CA -0.222 61.211 61.300 0.222 0.000 1.231 233 I CB 0.580 38.746 38.000 0.277 0.000 1.434 233 I HN 0.664 nan 8.210 nan 0.000 0.487 234 E N 3.098 123.397 120.200 0.166 0.000 2.347 234 E HA -0.037 4.311 4.350 -0.003 0.000 0.196 234 E C 0.073 176.743 176.600 0.116 0.000 1.008 234 E CA 0.664 57.134 56.400 0.118 0.000 0.852 234 E CB 0.342 30.096 29.700 0.090 0.000 0.783 234 E HN 0.556 nan 8.360 nan 0.000 0.505 235 D N -0.618 119.880 120.400 0.163 0.000 2.683 235 D HA 0.179 4.817 4.640 -0.003 0.000 0.246 235 D C -1.611 174.831 176.300 0.237 0.000 1.238 235 D CA -0.440 53.666 54.000 0.177 0.000 0.759 235 D CB 1.774 42.633 40.800 0.099 0.000 1.349 235 D HN -0.143 nan 8.370 nan 0.000 0.426 236 K N 1.898 122.416 120.400 0.197 0.000 2.543 236 K HA 0.573 4.891 4.320 -0.003 0.000 0.255 236 K C -1.749 174.786 176.600 -0.109 0.000 0.934 236 K CA -0.665 55.593 56.287 -0.048 0.000 0.810 236 K CB 2.164 34.498 32.500 -0.276 0.000 1.315 236 K HN 0.432 nan 8.250 nan 0.000 0.433 237 K N 1.772 121.976 120.400 -0.326 0.000 2.639 237 K HA 0.227 4.545 4.320 -0.003 0.000 0.279 237 K C -1.734 174.592 176.600 -0.457 0.000 0.976 237 K CA -0.546 55.465 56.287 -0.460 0.000 0.861 237 K CB 2.082 34.103 32.500 -0.799 0.000 1.436 237 K HN 0.636 nan 8.250 nan 0.000 0.400 238 T N 3.008 117.361 114.554 -0.334 0.000 2.829 238 T HA 0.600 4.948 4.350 -0.003 0.000 0.282 238 T C -0.423 174.112 174.700 -0.275 0.000 0.990 238 T CA -0.434 61.514 62.100 -0.252 0.000 1.028 238 T CB 0.410 69.188 68.868 -0.149 0.000 0.951 238 T HN 0.351 nan 8.240 nan 0.000 0.460 239 I N 2.377 122.794 120.570 -0.255 0.000 2.534 239 I HA 0.489 4.657 4.170 -0.003 0.000 0.286 239 I C 0.921 176.932 176.117 -0.177 0.000 1.094 239 I CA -0.542 60.619 61.300 -0.231 0.000 1.055 239 I CB 1.521 39.347 38.000 -0.289 0.000 1.225 239 I HN 0.894 nan 8.210 nan 0.000 0.435 240 G N 4.850 113.571 108.800 -0.131 0.000 2.565 240 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.295 240 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.295 240 G C 0.761 175.606 174.900 -0.092 0.000 1.165 240 G CA 0.782 45.820 45.100 -0.103 0.000 0.977 240 G HN 0.809 nan 8.290 nan 0.000 0.546 241 T N -0.772 113.728 114.554 -0.091 0.000 3.105 241 T HA 0.518 4.866 4.350 -0.003 0.000 0.253 241 T C 0.489 175.146 174.700 -0.073 0.000 1.047 241 T CA 1.236 63.296 62.100 -0.067 0.000 0.944 241 T CB 0.213 69.049 68.868 -0.053 0.000 1.016 241 T HN 0.647 nan 8.240 nan 0.000 0.544 242 E N 0.828 120.957 120.200 -0.119 0.000 2.212 242 E HA 0.540 4.888 4.350 -0.003 0.000 0.268 242 E C -1.561 174.970 176.600 -0.116 0.000 0.902 242 E CA -1.094 55.228 56.400 -0.129 0.000 0.779 242 E CB 2.190 31.745 29.700 -0.241 0.000 1.172 242 E HN 0.136 nan 8.360 nan 0.000 0.409 243 L N 4.045 125.256 121.223 -0.020 0.000 2.265 243 L HA 0.421 4.760 4.340 -0.003 0.000 0.289 243 L C -1.395 175.493 176.870 0.030 0.000 1.033 243 L CA -0.206 54.639 54.840 0.007 0.000 0.814 243 L CB 0.399 42.561 42.059 0.171 0.000 1.203 243 L HN 0.419 nan 8.230 nan 0.000 0.423 244 I N 5.590 126.095 120.570 -0.109 0.000 2.525 244 I HA 0.426 4.594 4.170 -0.003 0.000 0.301 244 I C -1.018 175.129 176.117 0.050 0.000 0.992 244 I CA -0.139 61.165 61.300 0.007 0.000 1.162 244 I CB 1.592 39.602 38.000 0.015 0.000 1.332 244 I HN 0.419 nan 8.210 nan 0.000 0.458 245 Y N 5.051 125.449 120.300 0.164 0.000 2.346 245 Y HA 0.554 5.102 4.550 -0.004 0.000 0.332 245 Y C -0.767 175.276 175.900 0.238 0.000 0.985 245 Y CA -0.638 57.606 58.100 0.240 0.000 1.112 245 Y CB 1.614 40.226 38.460 0.255 0.000 1.170 245 Y HN 0.245 nan 8.280 nan 0.000 0.447 246 L N 6.304 127.745 121.223 0.362 0.000 2.265 246 L HA 0.601 4.939 4.340 -0.003 0.000 0.289 246 L C -0.170 176.862 176.870 0.271 0.000 1.033 246 L CA -0.583 54.398 54.840 0.234 0.000 0.814 246 L CB 0.482 42.575 42.059 0.057 0.000 1.203 246 L HN 0.576 nan 8.230 nan 0.000 0.423 247 I N 0.222 120.961 120.570 0.283 0.000 3.023 247 I HA 0.649 4.817 4.170 -0.003 0.000 0.312 247 I C -0.840 175.423 176.117 0.245 0.000 1.056 247 I CA -0.997 60.477 61.300 0.290 0.000 1.033 247 I CB 2.330 40.544 38.000 0.357 0.000 1.233 247 I HN 0.489 nan 8.210 nan 0.000 0.462 248 K N 2.855 123.393 120.400 0.230 0.000 2.471 248 K HA 0.395 4.713 4.320 -0.003 0.000 0.252 248 K C -1.253 175.408 176.600 0.102 0.000 0.938 248 K CA -0.755 55.622 56.287 0.150 0.000 0.796 248 K CB 2.102 34.655 32.500 0.087 0.000 1.161 248 K HN 0.713 nan 8.250 nan 0.000 0.425 249 K N 3.118 123.527 120.400 0.016 0.000 2.143 249 K HA 0.250 4.568 4.320 -0.003 0.000 0.272 249 K C -0.615 175.866 176.600 -0.198 0.000 1.001 249 K CA -0.452 55.677 56.287 -0.263 0.000 0.915 249 K CB 0.705 33.082 32.500 -0.206 0.000 1.047 249 K HN 0.589 nan 8.250 nan 0.000 0.458 250 N N 0.000 118.539 118.700 -0.269 0.000 1.763 250 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 250 N CA 0.000 52.955 53.050 -0.159 0.000 0.885 250 N CB 0.000 38.415 38.487 -0.120 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667