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 2bnu_1_A DATA FIRST_RESID 2 DATA SEQUENCE QEVTQIPAAL SVPEGENLVL NcSFTDSAIY NLQWFRQDPG KGLTSLLLIQ DATA SEQUENCE SSQREQTSGR LNASLDKSSG RSTLYIAASQ PGDSATYLcA VRPTSGGSYI DATA SEQUENCE PTFGRGTSLI VHPYIQNPDP AVYQLRRSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF NNSIIPEDTF DATA SEQUENCE FPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.029 176.000 0.048 0.000 1.003 2 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 2 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 3 E N 0.417 120.656 120.200 0.065 0.000 2.275 3 E HA 0.616 4.966 4.350 0.000 0.000 0.270 3 E C -1.422 175.228 176.600 0.082 0.000 0.882 3 E CA -0.836 55.600 56.400 0.060 0.000 0.758 3 E CB 3.036 32.763 29.700 0.046 0.000 1.195 3 E HN 0.013 nan 8.360 nan 0.000 0.419 4 V N 2.428 122.382 119.914 0.068 0.000 2.417 4 V HA 0.414 4.534 4.120 0.000 0.000 0.291 4 V C -0.249 175.878 176.094 0.056 0.000 1.024 4 V CA -0.469 61.875 62.300 0.073 0.000 0.861 4 V CB 1.765 33.603 31.823 0.026 0.000 0.985 4 V HN 0.693 nan 8.190 nan 0.000 0.436 5 T N 5.268 119.855 114.554 0.054 0.000 2.812 5 T HA 0.500 4.850 4.350 0.000 0.000 0.282 5 T C -0.610 174.121 174.700 0.051 0.000 0.990 5 T CA -0.513 61.614 62.100 0.045 0.000 0.960 5 T CB 1.359 70.246 68.868 0.032 0.000 0.948 5 T HN 0.678 nan 8.240 nan 0.000 0.438 6 Q N 2.751 122.589 119.800 0.064 0.000 2.333 6 Q HA 0.728 5.068 4.340 0.000 0.000 0.267 6 Q C -0.621 175.432 176.000 0.089 0.000 1.012 6 Q CA -0.804 55.054 55.803 0.093 0.000 0.824 6 Q CB 2.301 31.110 28.738 0.119 0.000 1.290 6 Q HN 0.729 nan 8.270 nan 0.000 0.449 7 I N -1.253 119.371 120.570 0.089 0.000 2.802 7 I HA 0.677 4.847 4.170 0.000 0.000 0.298 7 I C -2.854 173.299 176.117 0.061 0.000 1.176 7 I CA -2.981 58.359 61.300 0.067 0.000 1.025 7 I CB 2.142 40.169 38.000 0.044 0.000 1.243 7 I HN 0.302 nan 8.210 nan 0.000 0.424 8 P HA 0.264 nan 4.420 nan 0.000 0.274 8 P C 0.377 177.718 177.300 0.068 0.000 1.237 8 P CA -0.308 62.822 63.100 0.050 0.000 0.793 8 P CB 1.180 32.903 31.700 0.040 0.000 0.977 9 A N 1.191 124.050 122.820 0.065 0.000 1.968 9 A HA 0.311 4.631 4.320 0.000 0.000 0.217 9 A C 0.975 178.608 177.584 0.080 0.000 1.169 9 A CA 1.691 53.772 52.037 0.074 0.000 0.638 9 A CB -0.755 18.282 19.000 0.061 0.000 0.812 9 A HN 0.629 nan 8.150 nan 0.000 0.446 10 A N -1.163 121.699 122.820 0.070 0.000 2.455 10 A HA 0.654 4.974 4.320 0.000 0.000 0.300 10 A C -1.394 176.227 177.584 0.062 0.000 1.040 10 A CA -0.406 51.674 52.037 0.072 0.000 0.697 10 A CB 1.242 20.282 19.000 0.068 0.000 1.265 10 A HN 0.807 nan 8.150 nan 0.000 0.407 11 L N 1.525 122.783 121.223 0.059 0.000 2.436 11 L HA 0.804 5.144 4.340 0.000 0.000 0.268 11 L C -0.442 176.456 176.870 0.047 0.000 0.974 11 L CA 0.060 54.927 54.840 0.045 0.000 0.826 11 L CB 2.134 44.204 42.059 0.019 0.000 1.291 11 L HN 0.708 nan 8.230 nan 0.000 0.406 12 S N 4.506 120.249 115.700 0.071 0.000 2.519 12 S HA 0.927 5.397 4.470 0.000 0.000 0.309 12 S C -1.077 173.600 174.600 0.130 0.000 1.100 12 S CA -0.097 58.172 58.200 0.115 0.000 1.059 12 S CB 0.963 64.295 63.200 0.221 0.000 1.008 12 S HN 1.091 nan 8.310 nan 0.000 0.478 13 V N 2.243 122.234 119.914 0.128 0.000 3.147 13 V HA 0.793 4.913 4.120 0.000 0.000 0.306 13 V C -3.224 172.969 176.094 0.166 0.000 1.209 13 V CA -2.632 59.742 62.300 0.124 0.000 1.023 13 V CB 1.365 33.218 31.823 0.048 0.000 1.059 13 V HN 0.627 nan 8.190 nan 0.000 0.435 14 P HA 0.327 nan 4.420 nan 0.000 0.279 14 P C -0.545 176.808 177.300 0.088 0.000 1.239 14 P CA -0.167 63.020 63.100 0.144 0.000 0.789 14 P CB 0.451 32.218 31.700 0.111 0.000 0.933 15 E N 1.526 121.781 120.200 0.091 0.000 2.436 15 E HA 0.248 4.598 4.350 0.000 0.000 0.262 15 E C 0.805 177.419 176.600 0.022 0.000 1.063 15 E CA -0.046 56.384 56.400 0.049 0.000 0.944 15 E CB -0.419 29.314 29.700 0.055 0.000 0.950 15 E HN 0.699 nan 8.360 nan 0.000 0.444 16 G N 1.932 110.734 108.800 0.003 0.000 2.279 16 G HA2 -0.282 3.678 3.960 0.000 0.000 0.223 16 G HA3 -0.282 3.678 3.960 0.000 0.000 0.223 16 G C -0.070 174.820 174.900 -0.016 0.000 1.015 16 G CA 0.132 45.222 45.100 -0.016 0.000 0.621 16 G HN 0.622 nan 8.290 nan 0.000 0.506 17 E N 1.212 121.408 120.200 -0.006 0.000 2.373 17 E HA 0.322 4.672 4.350 0.000 0.000 0.267 17 E C 0.186 176.779 176.600 -0.011 0.000 1.032 17 E CA -0.297 56.100 56.400 -0.006 0.000 0.889 17 E CB 0.471 30.174 29.700 0.005 0.000 0.984 17 E HN 0.550 nan 8.360 nan 0.000 0.425 18 N N 1.857 120.551 118.700 -0.009 0.000 2.525 18 N HA 0.224 4.964 4.740 0.000 0.000 0.271 18 N C -0.678 174.828 175.510 -0.006 0.000 1.194 18 N CA -0.175 52.871 53.050 -0.006 0.000 0.964 18 N CB 0.701 39.190 38.487 0.003 0.000 1.126 18 N HN 0.165 nan 8.380 nan 0.000 0.452 19 L N 1.058 122.269 121.223 -0.021 0.000 2.341 19 L HA 0.678 5.018 4.340 0.000 0.000 0.267 19 L C -0.811 176.016 176.870 -0.071 0.000 1.009 19 L CA -1.135 53.672 54.840 -0.056 0.000 0.819 19 L CB 1.945 43.935 42.059 -0.116 0.000 1.323 19 L HN 0.200 nan 8.230 nan 0.000 0.425 20 V N 3.036 122.885 119.914 -0.108 0.000 2.525 20 V HA 0.470 4.590 4.120 0.000 0.000 0.299 20 V C -0.754 175.212 176.094 -0.214 0.000 1.034 20 V CA -0.394 61.786 62.300 -0.200 0.000 0.863 20 V CB 2.081 33.837 31.823 -0.112 0.000 0.999 20 V HN 0.376 nan 8.190 nan 0.000 0.423 21 L N 4.808 125.846 121.223 -0.308 0.000 2.362 21 L HA 0.594 4.934 4.340 0.000 0.000 0.275 21 L C -0.237 176.594 176.870 -0.065 0.000 0.998 21 L CA -0.280 54.456 54.840 -0.173 0.000 0.820 21 L CB 1.869 43.780 42.059 -0.247 0.000 1.270 21 L HN 0.579 nan 8.230 nan 0.000 0.415 22 N N 1.097 119.845 118.700 0.079 0.000 2.417 22 N HA 0.702 5.442 4.740 0.000 0.000 0.300 22 N C -1.270 174.391 175.510 0.252 0.000 1.102 22 N CA -0.442 52.691 53.050 0.139 0.000 0.886 22 N CB 1.965 40.480 38.487 0.047 0.000 1.203 22 N HN 0.556 nan 8.380 nan 0.000 0.496 23 c N 1.209 119.956 118.600 0.246 0.000 2.431 23 c HA 0.750 5.320 4.570 0.000 0.000 0.321 23 c C -0.940 173.208 174.090 0.098 0.000 1.202 23 c CA -0.212 56.200 56.329 0.138 0.000 1.398 23 c CB -0.306 42.200 42.510 -0.008 0.000 2.047 23 c HN 0.730 nan 8.230 nan 0.000 0.465 24 S N 4.011 119.743 115.700 0.054 0.000 2.542 24 S HA 0.907 5.377 4.470 0.000 0.000 0.293 24 S C -1.078 173.546 174.600 0.041 0.000 1.089 24 S CA -0.419 57.739 58.200 -0.071 0.000 0.961 24 S CB 1.307 64.455 63.200 -0.087 0.000 1.062 24 S HN 0.740 nan 8.310 nan 0.000 0.483 25 F N -1.355 118.579 119.950 -0.026 0.000 2.578 25 F HA 0.555 5.082 4.527 0.000 0.000 0.311 25 F C 1.090 176.879 175.800 -0.017 0.000 1.094 25 F CA -1.059 56.922 58.000 -0.031 0.000 0.923 25 F CB 0.590 39.561 39.000 -0.048 0.000 1.230 25 F HN 0.539 nan 8.300 nan 0.000 0.450 26 T N -3.196 111.437 114.554 0.131 0.000 2.985 26 T HA -0.029 4.321 4.350 0.000 0.000 0.266 26 T C 0.143 174.906 174.700 0.104 0.000 1.076 26 T CA 0.932 63.069 62.100 0.062 0.000 1.135 26 T CB -0.156 68.740 68.868 0.047 0.000 0.890 26 T HN 0.630 nan 8.240 nan 0.000 0.480 27 D N 0.920 121.437 120.400 0.194 0.000 2.373 27 D HA 0.380 5.020 4.640 0.000 0.000 0.227 27 D C 0.443 176.911 176.300 0.280 0.000 1.091 27 D CA -0.222 53.876 54.000 0.164 0.000 0.840 27 D CB 1.791 42.648 40.800 0.095 0.000 1.060 27 D HN 0.092 nan 8.370 nan 0.000 0.502 28 S N 1.924 117.754 115.700 0.217 0.000 2.453 28 S HA -0.016 4.454 4.470 0.000 0.000 0.231 28 S C 1.167 175.858 174.600 0.150 0.000 1.005 28 S CA 0.116 58.476 58.200 0.267 0.000 0.949 28 S CB 0.160 63.448 63.200 0.145 0.000 0.774 28 S HN 0.622 nan 8.310 nan 0.000 0.510 29 A N 2.499 125.366 122.820 0.078 0.000 2.981 29 A HA 0.440 4.760 4.320 0.000 0.000 0.280 29 A C 0.303 177.881 177.584 -0.010 0.000 1.797 29 A CA -0.325 51.727 52.037 0.025 0.000 1.456 29 A CB -1.146 17.863 19.000 0.015 0.000 1.057 29 A HN 0.576 nan 8.150 nan 0.000 0.602 30 I N -2.982 117.564 120.570 -0.041 0.000 2.740 30 I HA 0.523 4.693 4.170 0.000 0.000 0.303 30 I C 0.501 176.595 176.117 -0.039 0.000 1.044 30 I CA -0.992 60.251 61.300 -0.093 0.000 1.064 30 I CB 1.480 39.309 38.000 -0.285 0.000 1.249 30 I HN 0.333 nan 8.210 nan 0.000 0.433 31 Y N 4.236 124.459 120.300 -0.127 0.000 2.365 31 Y HA 0.184 4.734 4.550 0.000 0.000 0.293 31 Y C 0.537 176.383 175.900 -0.091 0.000 1.119 31 Y CA 0.675 58.719 58.100 -0.093 0.000 1.203 31 Y CB 0.386 38.797 38.460 -0.082 0.000 1.026 31 Y HN 0.867 nan 8.280 nan 0.000 0.549 32 N N -1.154 117.595 118.700 0.080 0.000 3.501 32 N HA 0.153 4.893 4.740 0.000 0.000 0.235 32 N C -2.302 173.139 175.510 -0.116 0.000 1.442 32 N CA -0.684 52.371 53.050 0.007 0.000 0.872 32 N CB 1.221 39.782 38.487 0.123 0.000 1.414 32 N HN 0.176 nan 8.380 nan 0.000 0.485 33 L N -0.135 121.014 121.223 -0.124 0.000 2.408 33 L HA 0.523 4.863 4.340 0.000 0.000 0.268 33 L C -1.152 175.615 176.870 -0.173 0.000 0.986 33 L CA -0.308 54.405 54.840 -0.212 0.000 0.820 33 L CB 2.138 44.075 42.059 -0.202 0.000 1.303 33 L HN 0.759 nan 8.230 nan 0.000 0.411 34 Q N 3.093 122.726 119.800 -0.278 0.000 2.356 34 Q HA 0.392 4.733 4.340 0.000 0.000 0.270 34 Q C -2.122 173.614 176.000 -0.439 0.000 1.058 34 Q CA -0.616 54.992 55.803 -0.324 0.000 0.802 34 Q CB 1.917 30.427 28.738 -0.380 0.000 1.303 34 Q HN 0.662 nan 8.270 nan 0.000 0.444 35 W N 3.291 124.373 121.300 -0.364 0.000 2.520 35 W HA 0.576 5.236 4.660 0.000 0.000 0.323 35 W C -0.951 175.363 176.519 -0.342 0.000 1.062 35 W CA -0.249 56.992 57.345 -0.173 0.000 1.215 35 W CB 1.057 30.503 29.460 -0.024 0.000 1.340 35 W HN 0.496 nan 8.180 nan 0.000 0.516 36 F N 1.467 121.619 119.950 0.336 0.000 2.611 36 F HA 0.608 5.135 4.527 0.000 0.000 0.324 36 F C 0.023 175.888 175.800 0.108 0.000 1.061 36 F CA -1.550 56.570 58.000 0.200 0.000 0.954 36 F CB 1.810 40.909 39.000 0.166 0.000 1.301 36 F HN 0.116 nan 8.300 nan 0.000 0.482 37 R N 1.468 122.074 120.500 0.177 0.000 2.670 37 R HA 0.565 4.905 4.340 0.000 0.000 0.289 37 R C -1.599 174.665 176.300 -0.061 0.000 0.965 37 R CA -0.579 55.421 56.100 -0.165 0.000 0.899 37 R CB 1.941 32.086 30.300 -0.257 0.000 1.173 37 R HN 0.846 nan 8.270 nan 0.000 0.456 38 Q N 3.155 122.882 119.800 -0.123 0.000 2.274 38 Q HA 0.254 4.594 4.340 0.000 0.000 0.268 38 Q C -1.519 174.441 176.000 -0.067 0.000 1.015 38 Q CA -0.839 54.927 55.803 -0.062 0.000 0.775 38 Q CB 1.843 30.556 28.738 -0.042 0.000 1.256 38 Q HN 0.617 nan 8.270 nan 0.000 0.442 39 D N 4.716 125.089 120.400 -0.044 0.000 2.253 39 D HA 0.304 4.944 4.640 0.000 0.000 0.249 39 D C -2.377 173.913 176.300 -0.017 0.000 1.049 39 D CA -1.522 52.461 54.000 -0.028 0.000 0.929 39 D CB 1.263 42.052 40.800 -0.017 0.000 1.176 39 D HN 0.363 nan 8.370 nan 0.000 0.437 40 P HA 0.078 nan 4.420 nan 0.000 0.258 40 P C 0.795 178.093 177.300 -0.004 0.000 1.172 40 P CA 0.710 63.810 63.100 0.000 0.000 0.762 40 P CB 0.288 31.995 31.700 0.012 0.000 0.764 41 G N 1.599 110.393 108.800 -0.010 0.000 2.162 41 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 41 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 41 G C 0.394 175.284 174.900 -0.017 0.000 0.976 41 G CA 0.131 45.223 45.100 -0.012 0.000 0.655 41 G HN 0.470 nan 8.290 nan 0.000 0.533 42 K N -0.279 120.109 120.400 -0.020 0.000 2.296 42 K HA 0.756 5.076 4.320 0.000 0.000 0.243 42 K C 1.074 177.654 176.600 -0.032 0.000 1.082 42 K CA 0.018 56.292 56.287 -0.021 0.000 0.929 42 K CB 0.433 32.924 32.500 -0.015 0.000 1.353 42 K HN 0.310 nan 8.250 nan 0.000 0.536 43 G N 0.046 108.829 108.800 -0.028 0.000 2.583 43 G HA2 0.492 4.452 3.960 0.000 0.000 0.280 43 G HA3 0.492 4.452 3.960 0.000 0.000 0.280 43 G C -1.064 173.817 174.900 -0.032 0.000 1.376 43 G CA -0.438 44.639 45.100 -0.039 0.000 1.043 43 G HN 0.135 nan 8.290 nan 0.000 0.538 44 L N 0.392 121.593 121.223 -0.038 0.000 2.272 44 L HA 0.409 4.749 4.340 0.000 0.000 0.289 44 L C 0.406 177.361 176.870 0.140 0.000 1.032 44 L CA -0.113 54.730 54.840 0.006 0.000 0.810 44 L CB 1.563 43.517 42.059 -0.174 0.000 1.205 44 L HN 0.295 nan 8.230 nan 0.000 0.422 45 T N 1.662 116.325 114.554 0.181 0.000 2.767 45 T HA 0.249 4.599 4.350 0.000 0.000 0.284 45 T C 0.255 175.121 174.700 0.276 0.000 0.973 45 T CA -0.346 61.864 62.100 0.184 0.000 0.996 45 T CB 1.159 70.082 68.868 0.093 0.000 0.927 45 T HN 0.527 nan 8.240 nan 0.000 0.456 46 S N 2.944 118.788 115.700 0.239 0.000 2.531 46 S HA 0.283 4.753 4.470 0.000 0.000 0.279 46 S C 1.027 175.633 174.600 0.010 0.000 1.305 46 S CA -0.582 57.643 58.200 0.042 0.000 1.058 46 S CB 0.028 63.224 63.200 -0.006 0.000 0.899 46 S HN 0.615 nan 8.310 nan 0.000 0.493 47 L N 3.966 125.172 121.223 -0.028 0.000 2.435 47 L HA 0.472 4.813 4.340 0.000 0.000 0.195 47 L C -0.206 176.674 176.870 0.017 0.000 1.072 47 L CA 0.270 55.133 54.840 0.038 0.000 0.833 47 L CB -0.007 42.121 42.059 0.115 0.000 1.081 47 L HN 0.471 nan 8.230 nan 0.000 0.485 48 L N 0.113 121.344 121.223 0.013 0.000 2.466 48 L HA 0.485 4.825 4.340 0.000 0.000 0.258 48 L C -1.664 175.211 176.870 0.009 0.000 0.973 48 L CA -0.572 54.288 54.840 0.032 0.000 0.826 48 L CB 3.168 45.272 42.059 0.074 0.000 1.372 48 L HN -0.154 nan 8.230 nan 0.000 0.409 49 L N 3.138 124.367 121.223 0.009 0.000 2.406 49 L HA 0.637 4.977 4.340 0.000 0.000 0.272 49 L C -1.257 175.629 176.870 0.027 0.000 0.980 49 L CA 0.050 54.885 54.840 -0.008 0.000 0.831 49 L CB 1.594 43.642 42.059 -0.019 0.000 1.253 49 L HN 0.386 nan 8.230 nan 0.000 0.406 50 I N 4.807 125.397 120.570 0.033 0.000 2.382 50 I HA 0.362 4.532 4.170 0.000 0.000 0.286 50 I C -0.180 175.945 176.117 0.012 0.000 1.002 50 I CA -0.577 60.746 61.300 0.039 0.000 1.135 50 I CB 1.556 39.601 38.000 0.075 0.000 1.288 50 I HN 0.604 nan 8.210 nan 0.000 0.448 51 Q N 3.121 122.924 119.800 0.004 0.000 2.312 51 Q HA 0.146 4.486 4.340 0.000 0.000 0.236 51 Q C 1.338 177.305 176.000 -0.055 0.000 0.965 51 Q CA -0.261 55.525 55.803 -0.028 0.000 0.894 51 Q CB 1.203 29.919 28.738 -0.037 0.000 1.225 51 Q HN 0.820 nan 8.270 nan 0.000 0.478 52 S N -0.030 115.601 115.700 -0.115 0.000 2.420 52 S HA -0.201 4.269 4.470 0.000 0.000 0.237 52 S C 1.621 176.179 174.600 -0.070 0.000 1.023 52 S CA 1.577 59.715 58.200 -0.102 0.000 0.991 52 S CB -0.343 62.756 63.200 -0.169 0.000 0.792 52 S HN 0.676 nan 8.310 nan 0.000 0.488 53 S N 0.160 115.812 115.700 -0.080 0.000 2.631 53 S HA 0.254 4.724 4.470 0.000 0.000 0.217 53 S C 0.366 174.952 174.600 -0.023 0.000 0.958 53 S CA -0.673 57.496 58.200 -0.052 0.000 0.920 53 S CB -0.231 62.932 63.200 -0.062 0.000 0.776 53 S HN 0.659 nan 8.310 nan 0.000 0.517 54 Q N 0.448 120.241 119.800 -0.012 0.000 2.297 54 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 54 Q C 0.460 176.476 176.000 0.027 0.000 1.045 54 Q CA -0.996 54.812 55.803 0.008 0.000 0.861 54 Q CB 1.377 30.123 28.738 0.013 0.000 1.344 54 Q HN 0.161 nan 8.270 nan 0.000 0.452 55 R N 0.936 121.456 120.500 0.034 0.000 2.469 55 R HA 0.163 4.503 4.340 0.000 0.000 0.250 55 R C -0.740 175.598 176.300 0.062 0.000 0.909 55 R CA 0.545 56.674 56.100 0.049 0.000 1.050 55 R CB 0.948 31.271 30.300 0.037 0.000 1.256 55 R HN 0.696 nan 8.270 nan 0.000 0.550 56 E N 0.429 120.660 120.200 0.051 0.000 2.363 56 E HA 0.347 4.697 4.350 0.000 0.000 0.281 56 E C -2.122 174.505 176.600 0.044 0.000 0.953 56 E CA -0.456 55.977 56.400 0.055 0.000 0.778 56 E CB 1.720 31.441 29.700 0.036 0.000 1.220 56 E HN 0.024 nan 8.360 nan 0.000 0.431 57 Q N 1.210 121.039 119.800 0.049 0.000 2.315 57 Q HA 0.704 5.044 4.340 0.000 0.000 0.273 57 Q C -1.583 174.432 176.000 0.026 0.000 1.053 57 Q CA -0.451 55.374 55.803 0.037 0.000 0.817 57 Q CB 2.305 31.072 28.738 0.049 0.000 1.326 57 Q HN 0.599 nan 8.270 nan 0.000 0.423 58 T N 1.344 115.906 114.554 0.014 0.000 2.901 58 T HA 0.873 5.223 4.350 0.000 0.000 0.293 58 T C -1.354 173.348 174.700 0.004 0.000 1.084 58 T CA -0.641 61.462 62.100 0.004 0.000 1.008 58 T CB 1.506 70.372 68.868 -0.003 0.000 1.170 58 T HN 0.681 nan 8.240 nan 0.000 0.509 59 S N -0.012 115.688 115.700 -0.000 0.000 2.325 59 S HA 0.586 5.056 4.470 0.000 0.000 0.228 59 S C 0.384 174.985 174.600 0.002 0.000 0.942 59 S CA -0.246 57.956 58.200 0.004 0.000 1.070 59 S CB 0.424 63.630 63.200 0.009 0.000 1.232 59 S HN 1.728 nan 8.310 nan 0.000 0.405 60 G N 4.185 112.985 108.800 0.000 0.000 2.583 60 G HA2 -0.339 3.621 3.960 0.000 0.000 0.292 60 G HA3 -0.339 3.621 3.960 0.000 0.000 0.292 60 G C 0.523 175.419 174.900 -0.007 0.000 1.203 60 G CA 0.300 45.400 45.100 -0.001 0.000 0.987 60 G HN 0.837 nan 8.290 nan 0.000 0.554 61 R N -0.034 120.462 120.500 -0.006 0.000 2.323 61 R HA 0.220 4.560 4.340 0.000 0.000 0.198 61 R C 0.758 177.047 176.300 -0.018 0.000 0.988 61 R CA 0.212 56.305 56.100 -0.013 0.000 1.041 61 R CB -0.257 30.036 30.300 -0.010 0.000 0.926 61 R HN 0.368 nan 8.270 nan 0.000 0.476 62 L N 2.547 123.760 121.223 -0.017 0.000 2.307 62 L HA 0.290 4.630 4.340 0.000 0.000 0.282 62 L C -0.267 176.587 176.870 -0.026 0.000 1.051 62 L CA -0.762 54.057 54.840 -0.035 0.000 0.804 62 L CB 1.121 43.161 42.059 -0.032 0.000 1.197 62 L HN 0.170 nan 8.230 nan 0.000 0.431 63 N N 2.294 120.981 118.700 -0.022 0.000 2.406 63 N HA 0.642 5.382 4.740 0.000 0.000 0.283 63 N C -1.711 173.829 175.510 0.050 0.000 1.074 63 N CA -0.594 52.467 53.050 0.017 0.000 0.916 63 N CB 2.346 40.845 38.487 0.021 0.000 1.639 63 N HN 0.570 nan 8.380 nan 0.000 0.485 64 A N 0.874 123.712 122.820 0.031 0.000 2.386 64 A HA 0.791 5.111 4.320 0.000 0.000 0.311 64 A C -0.262 177.406 177.584 0.139 0.000 1.068 64 A CA -0.536 51.520 52.037 0.031 0.000 0.743 64 A CB 1.255 20.221 19.000 -0.058 0.000 1.258 64 A HN 0.909 nan 8.150 nan 0.000 0.429 65 S N 0.625 116.436 115.700 0.186 0.000 2.664 65 S HA 0.845 5.315 4.470 0.000 0.000 0.304 65 S C -0.913 173.799 174.600 0.187 0.000 1.099 65 S CA -0.636 57.673 58.200 0.182 0.000 1.003 65 S CB 1.500 64.832 63.200 0.218 0.000 1.092 65 S HN 1.595 nan 8.310 nan 0.000 0.525 66 L N 1.207 122.523 121.223 0.154 0.000 2.464 66 L HA 0.621 4.961 4.340 0.000 0.000 0.266 66 L C -1.768 175.182 176.870 0.134 0.000 0.965 66 L CA -0.130 54.811 54.840 0.169 0.000 0.833 66 L CB 2.096 44.246 42.059 0.152 0.000 1.296 66 L HN 0.939 nan 8.230 nan 0.000 0.405 67 D N 4.287 124.770 120.400 0.139 0.000 2.400 67 D HA 0.141 4.781 4.640 0.000 0.000 0.272 67 D C 0.625 176.987 176.300 0.103 0.000 1.220 67 D CA -0.173 53.879 54.000 0.087 0.000 0.897 67 D CB 1.214 42.038 40.800 0.040 0.000 1.134 67 D HN 0.748 nan 8.370 nan 0.000 0.507 68 K N 1.103 121.598 120.400 0.160 0.000 2.044 68 K HA -0.217 4.103 4.320 0.000 0.000 0.210 68 K C 1.825 178.498 176.600 0.122 0.000 1.049 68 K CA 2.152 58.577 56.287 0.229 0.000 0.927 68 K CB 0.157 32.751 32.500 0.157 0.000 0.713 68 K HN 0.316 nan 8.250 nan 0.000 0.443 69 S N -0.209 115.524 115.700 0.055 0.000 2.370 69 S HA -0.137 4.333 4.470 0.000 0.000 0.226 69 S C 1.984 176.567 174.600 -0.028 0.000 1.033 69 S CA 1.805 60.016 58.200 0.018 0.000 1.011 69 S CB -0.380 62.826 63.200 0.011 0.000 0.852 69 S HN 0.286 nan 8.310 nan 0.000 0.457 70 S N 0.611 116.274 115.700 -0.061 0.000 2.527 70 S HA 0.419 4.889 4.470 0.000 0.000 0.222 70 S C 1.232 175.676 174.600 -0.261 0.000 0.985 70 S CA 0.402 58.533 58.200 -0.116 0.000 0.921 70 S CB -0.237 62.911 63.200 -0.086 0.000 0.772 70 S HN 1.242 nan 8.310 nan 0.000 0.529 71 G N 2.470 111.018 108.800 -0.419 0.000 2.289 71 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 71 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 71 G C -0.326 173.813 174.900 -1.269 0.000 1.089 71 G CA -0.322 44.049 45.100 -1.215 0.000 0.939 71 G HN 0.246 nan 8.290 nan 0.000 0.499 72 R N -0.765 119.338 120.500 -0.662 0.000 2.698 72 R HA 0.834 5.174 4.340 0.000 0.000 0.275 72 R C -0.777 175.573 176.300 0.083 0.000 1.001 72 R CA -0.472 55.485 56.100 -0.238 0.000 0.896 72 R CB 1.862 32.088 30.300 -0.123 0.000 1.218 72 R HN 0.591 nan 8.270 nan 0.000 0.462 73 S N 0.138 115.951 115.700 0.187 0.000 2.546 73 S HA 0.610 5.080 4.470 0.000 0.000 0.272 73 S C -1.342 173.435 174.600 0.294 0.000 1.140 73 S CA -0.352 58.026 58.200 0.296 0.000 0.920 73 S CB 1.492 64.939 63.200 0.411 0.000 1.083 73 S HN 0.448 nan 8.310 nan 0.000 0.476 74 T N 4.412 119.059 114.554 0.156 0.000 2.824 74 T HA 0.527 4.877 4.350 0.000 0.000 0.282 74 T C -1.097 173.369 174.700 -0.391 0.000 0.993 74 T CA -0.431 61.588 62.100 -0.136 0.000 0.967 74 T CB 1.218 69.864 68.868 -0.370 0.000 0.960 74 T HN 0.552 nan 8.240 nan 0.000 0.441 75 L N 4.333 125.155 121.223 -0.668 0.000 2.272 75 L HA 0.579 4.919 4.340 0.000 0.000 0.289 75 L C -1.648 174.795 176.870 -0.713 0.000 1.032 75 L CA -0.557 53.755 54.840 -0.880 0.000 0.810 75 L CB 0.202 41.292 42.059 -1.614 0.000 1.205 75 L HN 0.579 nan 8.230 nan 0.000 0.422 76 Y N 5.605 125.726 120.300 -0.299 0.000 2.341 76 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 76 Y C -0.083 175.691 175.900 -0.210 0.000 1.014 76 Y CA -0.572 57.403 58.100 -0.209 0.000 1.111 76 Y CB 1.459 39.838 38.460 -0.135 0.000 1.194 76 Y HN 0.393 nan 8.280 nan 0.000 0.462 77 I N 3.484 124.019 120.570 -0.058 0.000 2.411 77 I HA 0.514 4.684 4.170 0.000 0.000 0.284 77 I C -0.210 175.886 176.117 -0.036 0.000 1.012 77 I CA -0.874 60.375 61.300 -0.084 0.000 1.119 77 I CB 1.245 39.145 38.000 -0.167 0.000 1.261 77 I HN 0.695 nan 8.210 nan 0.000 0.448 78 A N 5.008 127.815 122.820 -0.023 0.000 2.354 78 A HA 0.665 4.985 4.320 0.000 0.000 0.269 78 A C 1.018 178.589 177.584 -0.021 0.000 1.109 78 A CA 0.157 52.182 52.037 -0.020 0.000 0.800 78 A CB 0.450 19.436 19.000 -0.025 0.000 1.045 78 A HN 1.327 nan 8.150 nan 0.000 0.489 79 A N 2.157 124.965 122.820 -0.020 0.000 2.154 79 A HA 0.039 4.359 4.320 0.000 0.000 0.274 79 A C 0.869 178.445 177.584 -0.014 0.000 1.373 79 A CA 0.735 52.762 52.037 -0.018 0.000 0.751 79 A CB -2.385 16.604 19.000 -0.018 0.000 1.149 79 A HN 2.416 nan 8.150 nan 0.000 0.337 80 S N 0.610 116.300 115.700 -0.017 0.000 2.558 80 S HA 0.397 4.867 4.470 0.000 0.000 0.287 80 S C 0.060 174.659 174.600 -0.002 0.000 1.321 80 S CA 0.137 58.328 58.200 -0.015 0.000 1.048 80 S CB 0.842 64.027 63.200 -0.025 0.000 0.844 80 S HN 0.734 nan 8.310 nan 0.000 0.512 81 Q N 1.302 121.105 119.800 0.004 0.000 2.433 81 Q HA 0.391 4.731 4.340 0.000 0.000 0.279 81 Q C -2.167 173.839 176.000 0.010 0.000 1.105 81 Q CA -2.324 53.485 55.803 0.010 0.000 0.815 81 Q CB 1.361 30.107 28.738 0.013 0.000 1.403 81 Q HN 0.329 nan 8.270 nan 0.000 0.435 82 P HA -0.160 nan 4.420 nan 0.000 0.217 82 P C 1.030 178.334 177.300 0.007 0.000 1.148 82 P CA 1.773 64.871 63.100 -0.004 0.000 0.828 82 P CB 0.184 31.880 31.700 -0.006 0.000 0.783 83 G N -0.811 107.999 108.800 0.017 0.000 2.625 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.214 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.214 83 G C 0.978 175.908 174.900 0.051 0.000 1.132 83 G CA 0.422 45.538 45.100 0.027 0.000 0.782 83 G HN 0.205 nan 8.290 nan 0.000 0.538 84 D N 0.482 120.921 120.400 0.065 0.000 2.347 84 D HA 0.039 4.679 4.640 0.000 0.000 0.213 84 D C 1.060 177.472 176.300 0.187 0.000 0.985 84 D CA 0.192 54.272 54.000 0.132 0.000 0.879 84 D CB 0.140 40.996 40.800 0.094 0.000 0.919 84 D HN 0.081 nan 8.370 nan 0.000 0.526 85 S N 0.676 116.436 115.700 0.099 0.000 2.515 85 S HA 0.421 4.891 4.470 0.000 0.000 0.285 85 S C 0.386 175.043 174.600 0.095 0.000 1.265 85 S CA -0.095 58.159 58.200 0.091 0.000 1.079 85 S CB 0.820 64.031 63.200 0.018 0.000 0.877 85 S HN 0.376 nan 8.310 nan 0.000 0.493 86 A N 3.417 126.318 122.820 0.134 0.000 2.361 86 A HA 0.626 4.946 4.320 0.000 0.000 0.297 86 A C -0.752 176.863 177.584 0.053 0.000 1.036 86 A CA -0.953 51.093 52.037 0.016 0.000 0.589 86 A CB 0.406 19.319 19.000 -0.145 0.000 1.418 86 A HN 0.501 nan 8.150 nan 0.000 0.539 87 T N 1.034 115.561 114.554 -0.045 0.000 2.795 87 T HA 0.616 4.966 4.350 0.000 0.000 0.282 87 T C -1.443 173.219 174.700 -0.064 0.000 0.980 87 T CA 0.362 62.495 62.100 0.055 0.000 1.012 87 T CB 0.240 69.140 68.868 0.054 0.000 0.936 87 T HN 0.347 nan 8.240 nan 0.000 0.457 88 Y N 2.792 123.202 120.300 0.182 0.000 2.331 88 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 88 Y C 0.088 176.197 175.900 0.348 0.000 0.976 88 Y CA -1.020 57.254 58.100 0.290 0.000 1.137 88 Y CB 0.795 39.428 38.460 0.287 0.000 1.172 88 Y HN 0.379 nan 8.280 nan 0.000 0.478 89 L N 3.544 125.039 121.223 0.453 0.000 2.334 89 L HA 0.628 4.968 4.340 0.000 0.000 0.276 89 L C -0.597 176.406 176.870 0.223 0.000 1.014 89 L CA -0.840 54.209 54.840 0.348 0.000 0.815 89 L CB 1.771 44.040 42.059 0.350 0.000 1.268 89 L HN 0.643 nan 8.230 nan 0.000 0.428 90 c N 2.698 121.219 118.600 -0.131 0.000 2.455 90 c HA 0.941 5.511 4.570 0.000 0.000 0.320 90 c C -0.094 173.733 174.090 -0.440 0.000 1.226 90 c CA -0.220 55.735 56.329 -0.623 0.000 1.569 90 c CB 0.621 42.509 42.510 -1.036 0.000 2.200 90 c HN 0.936 nan 8.230 nan 0.000 0.491 91 A N 4.474 126.967 122.820 -0.544 0.000 2.475 91 A HA 0.865 5.185 4.320 0.000 0.000 0.301 91 A C -0.786 176.496 177.584 -0.505 0.000 1.059 91 A CA -0.174 51.431 52.037 -0.720 0.000 0.710 91 A CB 1.508 19.657 19.000 -1.419 0.000 1.288 91 A HN 2.033 nan 8.150 nan 0.000 0.408 92 V N -0.844 118.806 119.914 -0.440 0.000 2.876 92 V HA 0.864 4.985 4.120 0.000 0.000 0.312 92 V C -0.631 175.313 176.094 -0.251 0.000 1.085 92 V CA -1.030 61.044 62.300 -0.377 0.000 0.945 92 V CB 1.809 33.311 31.823 -0.536 0.000 1.017 92 V HN 0.931 nan 8.190 nan 0.000 0.428 93 R N 2.784 123.181 120.500 -0.172 0.000 2.670 93 R HA 0.615 4.955 4.340 0.000 0.000 0.289 93 R C -2.848 173.417 176.300 -0.059 0.000 0.965 93 R CA -1.948 54.097 56.100 -0.093 0.000 0.899 93 R CB 2.454 32.714 30.300 -0.067 0.000 1.173 93 R HN 0.517 nan 8.270 nan 0.000 0.456 94 P HA 0.002 nan 4.420 nan 0.000 0.270 94 P C -0.400 176.891 177.300 -0.016 0.000 1.223 94 P CA -0.007 63.064 63.100 -0.049 0.000 0.785 94 P CB 0.779 32.440 31.700 -0.064 0.000 0.923 95 T N -0.204 114.349 114.554 -0.002 0.000 2.907 95 T HA 0.428 4.778 4.350 0.000 0.000 0.290 95 T C -0.717 173.965 174.700 -0.030 0.000 1.066 95 T CA -0.403 61.728 62.100 0.051 0.000 1.012 95 T CB 0.018 68.915 68.868 0.048 0.000 1.184 95 T HN 0.379 nan 8.240 nan 0.000 0.522 96 S N 0.953 116.639 115.700 -0.023 0.000 3.527 96 S HA -0.062 4.408 4.470 0.000 0.000 0.409 96 S C 0.804 175.343 174.600 -0.100 0.000 0.900 96 S CA 0.840 59.011 58.200 -0.048 0.000 1.320 96 S CB -1.951 61.232 63.200 -0.029 0.000 0.915 96 S HN 2.061 nan 8.310 nan 0.000 0.575 97 G N 0.665 109.351 108.800 -0.192 0.000 2.372 97 G HA2 -0.017 3.943 3.960 0.000 0.000 0.290 97 G HA3 -0.017 3.943 3.960 0.000 0.000 0.290 97 G C 0.460 175.242 174.900 -0.197 0.000 0.965 97 G CA 0.168 45.120 45.100 -0.246 0.000 1.263 97 G HN 1.725 nan 8.290 nan 0.000 0.498 98 G N -0.543 108.099 108.800 -0.264 0.000 4.291 98 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 98 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 98 G C 0.958 175.803 174.900 -0.093 0.000 1.264 98 G CA 0.865 45.884 45.100 -0.135 0.000 1.039 98 G HN 1.430 nan 8.290 nan 0.000 0.578 99 S N -0.875 114.794 115.700 -0.051 0.000 2.981 99 S HA -0.323 4.147 4.470 0.000 0.000 0.274 99 S C 1.179 175.994 174.600 0.358 0.000 1.297 99 S CA 1.405 59.707 58.200 0.170 0.000 1.266 99 S CB -1.586 61.671 63.200 0.094 0.000 1.542 99 S HN 1.225 nan 8.310 nan 0.000 0.674 100 Y N -2.165 118.114 120.300 -0.036 0.000 4.879 100 Y HA -0.261 4.289 4.550 0.000 0.000 0.235 100 Y C 0.507 176.379 175.900 -0.046 0.000 0.988 100 Y CA 0.616 58.678 58.100 -0.064 0.000 1.960 100 Y CB -2.039 36.375 38.460 -0.076 0.000 1.534 100 Y HN 0.460 nan 8.280 nan 0.000 0.550 101 I N 3.494 124.137 120.570 0.122 0.000 2.578 101 I HA 0.075 4.245 4.170 0.000 0.000 0.286 101 I C -1.704 174.441 176.117 0.047 0.000 1.126 101 I CA -2.200 59.147 61.300 0.079 0.000 1.380 101 I CB -0.439 37.600 38.000 0.064 0.000 1.408 101 I HN -0.100 nan 8.210 nan 0.000 0.532 102 P HA 0.275 nan 4.420 nan 0.000 0.274 102 P C -0.517 176.816 177.300 0.055 0.000 1.246 102 P CA -0.212 62.901 63.100 0.022 0.000 0.795 102 P CB 0.748 32.485 31.700 0.061 0.000 1.006 103 T N 1.624 116.154 114.554 -0.038 0.000 2.841 103 T HA 0.532 4.882 4.350 0.000 0.000 0.285 103 T C -0.801 173.863 174.700 -0.062 0.000 0.991 103 T CA -0.097 62.016 62.100 0.022 0.000 0.966 103 T CB 0.140 69.003 68.868 -0.009 0.000 0.962 103 T HN 0.050 nan 8.240 nan 0.000 0.438 104 F N 1.416 121.345 119.950 -0.036 0.000 2.450 104 F HA 0.658 5.185 4.527 0.000 0.000 0.332 104 F C 1.152 176.935 175.800 -0.029 0.000 1.093 104 F CA -0.460 57.514 58.000 -0.042 0.000 1.003 104 F CB 1.379 40.343 39.000 -0.060 0.000 1.151 104 F HN 0.679 nan 8.300 nan 0.000 0.474 105 G N 1.552 110.425 108.800 0.123 0.000 2.580 105 G HA2 0.284 4.244 3.960 0.000 0.000 0.278 105 G HA3 0.284 4.244 3.960 0.000 0.000 0.278 105 G C 0.535 175.507 174.900 0.119 0.000 1.212 105 G CA -0.657 44.494 45.100 0.085 0.000 0.939 105 G HN 0.723 nan 8.290 nan 0.000 0.513 106 R N -0.151 120.403 120.500 0.090 0.000 2.299 106 R HA 0.235 4.575 4.340 0.000 0.000 0.197 106 R C 1.323 177.681 176.300 0.097 0.000 0.971 106 R CA 0.672 56.821 56.100 0.081 0.000 1.030 106 R CB -0.226 30.111 30.300 0.062 0.000 0.932 106 R HN 0.953 nan 8.270 nan 0.000 0.477 107 G N 0.311 109.186 108.800 0.124 0.000 2.781 107 G HA2 -0.218 3.742 3.960 0.000 0.000 0.683 107 G HA3 -0.218 3.742 3.960 0.000 0.000 0.683 107 G C -0.649 174.355 174.900 0.172 0.000 1.390 107 G CA -0.773 44.428 45.100 0.168 0.000 0.850 107 G HN 0.102 nan 8.290 nan 0.000 0.557 108 T N 0.629 115.324 114.554 0.235 0.000 2.786 108 T HA 0.595 4.945 4.350 0.000 0.000 0.283 108 T C 0.255 175.090 174.700 0.226 0.000 0.992 108 T CA 0.344 62.569 62.100 0.208 0.000 0.954 108 T CB 1.563 70.560 68.868 0.214 0.000 0.934 108 T HN 1.089 nan 8.240 nan 0.000 0.440 109 S N 3.369 119.164 115.700 0.158 0.000 2.439 109 S HA 0.523 4.993 4.470 0.000 0.000 0.282 109 S C -0.446 174.235 174.600 0.134 0.000 1.170 109 S CA -0.762 57.524 58.200 0.143 0.000 1.054 109 S CB -0.216 63.043 63.200 0.099 0.000 0.956 109 S HN 0.539 nan 8.310 nan 0.000 0.490 110 L N 6.991 128.317 121.223 0.172 0.000 2.322 110 L HA 0.713 5.053 4.340 0.000 0.000 0.281 110 L C -1.191 175.715 176.870 0.060 0.000 1.014 110 L CA -0.273 54.635 54.840 0.114 0.000 0.815 110 L CB 1.276 43.414 42.059 0.133 0.000 1.247 110 L HN 0.657 nan 8.230 nan 0.000 0.421 111 I N 5.791 126.348 120.570 -0.023 0.000 2.439 111 I HA 0.373 4.543 4.170 0.000 0.000 0.285 111 I C -0.995 174.971 176.117 -0.251 0.000 1.021 111 I CA -0.807 60.406 61.300 -0.145 0.000 1.091 111 I CB 1.999 39.873 38.000 -0.211 0.000 1.242 111 I HN 0.245 nan 8.210 nan 0.000 0.439 112 V N 5.760 125.551 119.914 -0.205 0.000 2.328 112 V HA 0.301 4.421 4.120 0.000 0.000 0.278 112 V C 0.080 176.064 176.094 -0.184 0.000 1.021 112 V CA -0.659 61.553 62.300 -0.147 0.000 0.838 112 V CB 0.815 32.611 31.823 -0.045 0.000 0.999 112 V HN 0.551 nan 8.190 nan 0.000 0.447 113 H N 6.363 125.455 119.070 0.036 0.000 2.582 113 H HA 0.280 4.836 4.556 0.000 0.000 0.345 113 H C -2.234 173.108 175.328 0.024 0.000 1.104 113 H CA -1.762 54.303 56.048 0.029 0.000 1.390 113 H CB 1.588 31.373 29.762 0.040 0.000 1.461 113 H HN 0.404 nan 8.280 nan 0.000 0.551 114 P HA 0.006 nan 4.420 nan 0.000 0.275 114 P C -0.663 176.678 177.300 0.069 0.000 1.228 114 P CA -0.263 62.868 63.100 0.052 0.000 0.786 114 P CB 0.754 32.433 31.700 -0.036 0.000 0.927 115 Y N 3.783 124.065 120.300 -0.029 0.000 2.365 115 Y HA 0.265 4.815 4.550 0.000 0.000 0.340 115 Y C -0.011 175.846 175.900 -0.071 0.000 1.016 115 Y CA -0.539 57.541 58.100 -0.033 0.000 1.196 115 Y CB 0.299 38.746 38.460 -0.021 0.000 1.167 115 Y HN 0.147 nan 8.280 nan 0.000 0.509 116 I N 7.697 127.851 120.570 -0.693 0.000 2.291 116 I HA 0.054 4.224 4.170 0.000 0.000 0.290 116 I C 1.064 176.667 176.117 -0.857 0.000 1.050 116 I CA 0.026 60.961 61.300 -0.609 0.000 1.245 116 I CB 0.978 38.741 38.000 -0.395 0.000 1.405 116 I HN 0.875 nan 8.210 nan 0.000 0.478 117 Q N 5.755 125.158 119.800 -0.661 0.000 2.061 117 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 117 Q C -0.129 175.760 176.000 -0.184 0.000 0.984 117 Q CA 1.723 57.301 55.803 -0.375 0.000 0.846 117 Q CB 0.280 28.998 28.738 -0.033 0.000 0.902 117 Q HN 0.653 nan 8.270 nan 0.000 0.421 118 N N 1.211 119.836 118.700 -0.125 0.000 2.804 118 N HA 0.305 5.045 4.740 0.000 0.000 0.251 118 N C -2.722 172.761 175.510 -0.045 0.000 1.250 118 N CA -1.199 51.823 53.050 -0.047 0.000 0.820 118 N CB 1.749 40.246 38.487 0.017 0.000 1.156 118 N HN 0.109 nan 8.380 nan 0.000 0.512 119 P HA 0.021 nan 4.420 nan 0.000 0.265 119 P C -0.462 176.838 177.300 -0.000 0.000 1.187 119 P CA 0.385 63.454 63.100 -0.053 0.000 0.766 119 P CB 0.592 32.268 31.700 -0.041 0.000 0.820 120 D N 2.063 122.474 120.400 0.019 0.000 3.060 120 D HA 0.143 4.783 4.640 0.000 0.000 0.326 120 D C -2.537 173.809 176.300 0.076 0.000 1.253 120 D CA -1.807 52.224 54.000 0.051 0.000 0.737 120 D CB 0.046 40.888 40.800 0.070 0.000 1.260 120 D HN 0.127 nan 8.370 nan 0.000 0.542 121 P HA 0.314 nan 4.420 nan 0.000 0.261 121 P C -0.703 176.655 177.300 0.097 0.000 1.183 121 P CA 0.122 63.307 63.100 0.143 0.000 0.761 121 P CB 1.112 32.945 31.700 0.222 0.000 0.785 122 A N 3.255 126.089 122.820 0.023 0.000 2.604 122 A HA 0.572 4.892 4.320 0.000 0.000 0.295 122 A C -1.376 175.887 177.584 -0.535 0.000 1.067 122 A CA -0.587 51.253 52.037 -0.329 0.000 0.683 122 A CB 1.533 20.315 19.000 -0.363 0.000 1.281 122 A HN 0.271 nan 8.150 nan 0.000 0.407 123 V N 1.855 121.209 119.914 -0.933 0.000 2.448 123 V HA 0.585 4.705 4.120 0.000 0.000 0.295 123 V C -1.434 174.261 176.094 -0.666 0.000 1.025 123 V CA -0.312 61.573 62.300 -0.693 0.000 0.859 123 V CB 1.075 32.441 31.823 -0.763 0.000 0.988 123 V HN 0.742 nan 8.190 nan 0.000 0.431 124 Y N 2.365 122.639 120.300 -0.044 0.000 2.446 124 Y HA 0.557 5.107 4.550 0.000 0.000 0.345 124 Y C 0.159 176.089 175.900 0.051 0.000 0.984 124 Y CA -0.804 57.282 58.100 -0.024 0.000 1.058 124 Y CB 1.803 40.263 38.460 -0.000 0.000 1.220 124 Y HN 0.568 nan 8.280 nan 0.000 0.455 125 Q N 2.383 122.306 119.800 0.203 0.000 2.257 125 Q HA 0.577 4.917 4.340 0.000 0.000 0.255 125 Q C -1.900 174.181 176.000 0.136 0.000 0.920 125 Q CA -0.808 55.090 55.803 0.159 0.000 0.927 125 Q CB 0.832 29.636 28.738 0.111 0.000 1.229 125 Q HN 0.642 nan 8.270 nan 0.000 0.433 126 L N 4.998 126.298 121.223 0.129 0.000 2.287 126 L HA 0.459 4.799 4.340 0.000 0.000 0.287 126 L C 0.050 176.964 176.870 0.073 0.000 1.022 126 L CA -0.493 54.401 54.840 0.090 0.000 0.814 126 L CB 1.080 43.192 42.059 0.090 0.000 1.217 126 L HN 0.644 nan 8.230 nan 0.000 0.420 127 R N 4.135 124.666 120.500 0.052 0.000 2.546 127 R HA 0.566 4.906 4.340 0.000 0.000 0.266 127 R C -0.078 176.241 176.300 0.031 0.000 1.086 127 R CA -0.666 55.461 56.100 0.043 0.000 1.160 127 R CB 0.345 30.667 30.300 0.035 0.000 1.138 127 R HN 0.673 nan 8.270 nan 0.000 0.567 128 R N -0.062 120.455 120.500 0.028 0.000 3.307 128 R HA -0.250 4.091 4.340 0.000 0.000 0.182 128 R C -0.862 175.443 176.300 0.009 0.000 1.196 128 R CA 1.396 57.507 56.100 0.018 0.000 0.910 128 R CB -1.342 28.966 30.300 0.014 0.000 1.919 128 R HN 0.939 nan 8.270 nan 0.000 0.226 129 S N 0.816 116.518 115.700 0.003 0.000 2.787 129 S HA 0.203 4.673 4.470 0.000 0.000 0.255 129 S C 0.163 174.759 174.600 -0.006 0.000 1.051 129 S CA 0.666 58.861 58.200 -0.009 0.000 1.124 129 S CB 0.025 63.215 63.200 -0.017 0.000 1.104 129 S HN 0.750 nan 8.310 nan 0.000 0.623 130 K N 0.668 121.068 120.400 0.000 0.000 2.527 130 K HA -0.037 4.283 4.320 0.000 0.000 0.154 130 K C -0.645 175.959 176.600 0.006 0.000 1.327 130 K CA 0.974 57.262 56.287 0.001 0.000 0.601 130 K CB -1.683 30.816 32.500 -0.002 0.000 2.853 130 K HN 0.619 nan 8.250 nan 0.000 0.655 131 S N -0.463 115.243 115.700 0.009 0.000 3.175 131 S HA 0.006 4.476 4.470 0.000 0.000 0.852 131 S C -0.650 173.959 174.600 0.016 0.000 1.047 131 S CA 1.097 59.306 58.200 0.015 0.000 1.220 131 S CB -1.044 62.164 63.200 0.014 0.000 0.858 131 S HN 1.413 nan 8.310 nan 0.000 0.254 132 S N 1.782 117.496 115.700 0.022 0.000 3.681 132 S HA -0.125 4.345 4.470 0.000 0.000 0.473 132 S C -0.059 174.555 174.600 0.024 0.000 0.830 132 S CA 1.445 59.660 58.200 0.024 0.000 1.355 132 S CB -1.404 61.807 63.200 0.019 0.000 0.892 132 S HN 1.107 nan 8.310 nan 0.000 0.649 133 D N 0.527 120.946 120.400 0.031 0.000 2.467 133 D HA 0.376 5.016 4.640 0.000 0.000 0.111 133 D C -0.196 176.135 176.300 0.052 0.000 1.441 133 D CA 0.446 54.463 54.000 0.028 0.000 1.444 133 D CB 0.419 41.223 40.800 0.006 0.000 2.206 133 D HN 0.384 nan 8.370 nan 0.000 0.202 134 K N -0.686 119.749 120.400 0.057 0.000 2.499 134 K HA 0.577 4.897 4.320 0.000 0.000 0.277 134 K C -1.570 175.106 176.600 0.127 0.000 1.025 134 K CA -0.888 55.466 56.287 0.112 0.000 0.900 134 K CB 2.026 34.587 32.500 0.102 0.000 1.494 134 K HN 0.015 nan 8.250 nan 0.000 0.442 135 S N 1.227 117.045 115.700 0.197 0.000 2.498 135 S HA 0.416 4.886 4.470 0.000 0.000 0.324 135 S C -1.042 173.709 174.600 0.252 0.000 1.071 135 S CA -0.599 57.713 58.200 0.187 0.000 1.113 135 S CB 0.424 63.731 63.200 0.179 0.000 0.976 135 S HN 0.306 nan 8.310 nan 0.000 0.462 136 V N 5.111 125.148 119.914 0.205 0.000 2.459 136 V HA 0.548 4.668 4.120 0.000 0.000 0.295 136 V C -0.055 176.183 176.094 0.241 0.000 1.029 136 V CA -0.686 61.763 62.300 0.248 0.000 0.874 136 V CB 1.241 33.160 31.823 0.161 0.000 0.985 136 V HN 0.963 nan 8.190 nan 0.000 0.438 137 c N 4.966 123.751 118.600 0.308 0.000 2.614 137 c HA 0.770 5.341 4.570 0.000 0.000 0.320 137 c C -0.402 173.939 174.090 0.419 0.000 1.200 137 c CA -0.690 55.842 56.329 0.338 0.000 1.700 137 c CB 1.526 44.268 42.510 0.387 0.000 2.275 137 c HN 0.796 nan 8.230 nan 0.000 0.492 138 L N 3.060 124.504 121.223 0.369 0.000 2.372 138 L HA 0.635 4.975 4.340 0.000 0.000 0.274 138 L C -1.097 175.932 176.870 0.267 0.000 0.988 138 L CA -0.113 54.940 54.840 0.355 0.000 0.833 138 L CB 0.795 43.035 42.059 0.301 0.000 1.236 138 L HN 0.604 nan 8.230 nan 0.000 0.410 139 F N 4.797 124.729 119.950 -0.029 0.000 2.405 139 F HA 0.723 5.250 4.527 0.000 0.000 0.355 139 F C -0.120 175.755 175.800 0.125 0.000 1.121 139 F CA -0.181 57.629 58.000 -0.317 0.000 1.112 139 F CB 0.990 39.412 39.000 -0.964 0.000 1.126 139 F HN 0.604 nan 8.300 nan 0.000 0.481 140 T N 3.707 118.283 114.554 0.037 0.000 2.841 140 T HA 0.391 4.741 4.350 0.000 0.000 0.296 140 T C -0.901 173.693 174.700 -0.177 0.000 1.166 140 T CA -0.327 61.713 62.100 -0.099 0.000 1.007 140 T CB 1.040 69.959 68.868 0.085 0.000 1.253 140 T HN 0.555 nan 8.240 nan 0.000 0.511 141 D N 0.103 120.297 120.400 -0.343 0.000 3.041 141 D HA -0.137 4.503 4.640 0.000 0.000 0.220 141 D C -0.084 176.060 176.300 -0.261 0.000 1.157 141 D CA 1.401 55.255 54.000 -0.245 0.000 0.876 141 D CB -2.183 38.626 40.800 0.014 0.000 1.107 141 D HN 0.505 nan 8.370 nan 0.000 0.422 142 F N 0.109 119.859 119.950 -0.334 0.000 2.380 142 F HA 0.556 5.083 4.527 0.000 0.000 0.325 142 F C 1.012 176.682 175.800 -0.216 0.000 1.136 142 F CA -1.440 56.383 58.000 -0.295 0.000 1.171 142 F CB 0.491 39.190 39.000 -0.501 0.000 1.230 142 F HN -0.256 nan 8.300 nan 0.000 0.554 143 D N 0.325 120.767 120.400 0.071 0.000 2.382 143 D HA 0.110 4.750 4.640 0.000 0.000 0.240 143 D C 0.798 177.134 176.300 0.061 0.000 1.146 143 D CA 0.068 54.061 54.000 -0.012 0.000 0.897 143 D CB 1.338 42.139 40.800 0.002 0.000 1.197 143 D HN 0.596 nan 8.370 nan 0.000 0.432 144 S N 0.775 116.458 115.700 -0.028 0.000 2.507 144 S HA -0.134 4.336 4.470 0.000 0.000 0.235 144 S C 1.519 176.053 174.600 -0.109 0.000 0.988 144 S CA 0.620 58.795 58.200 -0.042 0.000 0.944 144 S CB -0.119 63.055 63.200 -0.043 0.000 0.762 144 S HN 0.526 nan 8.310 nan 0.000 0.526 145 Q N 0.591 120.366 119.800 -0.042 0.000 2.378 145 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 145 Q C 0.117 176.108 176.000 -0.015 0.000 0.954 145 Q CA 0.506 56.280 55.803 -0.049 0.000 0.901 145 Q CB -0.035 28.699 28.738 -0.008 0.000 0.981 145 Q HN 0.314 nan 8.270 nan 0.000 0.483 146 T N 2.268 116.846 114.554 0.040 0.000 2.870 146 T HA 0.126 4.476 4.350 0.000 0.000 0.300 146 T C -0.076 174.610 174.700 -0.023 0.000 0.989 146 T CA -0.174 61.935 62.100 0.015 0.000 1.139 146 T CB 0.356 69.223 68.868 -0.001 0.000 0.920 146 T HN 0.105 nan 8.240 nan 0.000 0.537 147 N N 2.127 120.815 118.700 -0.020 0.000 2.399 147 N HA 0.416 5.156 4.740 0.000 0.000 0.295 147 N C -0.909 174.608 175.510 0.011 0.000 1.048 147 N CA -0.510 52.544 53.050 0.006 0.000 0.886 147 N CB 2.019 40.521 38.487 0.024 0.000 1.185 147 N HN 0.245 nan 8.380 nan 0.000 0.487 148 V N 1.563 121.508 119.914 0.051 0.000 2.350 148 V HA 0.275 4.395 4.120 0.000 0.000 0.276 148 V C 0.712 176.872 176.094 0.109 0.000 1.028 148 V CA -0.622 61.747 62.300 0.115 0.000 0.860 148 V CB 0.689 32.633 31.823 0.203 0.000 0.990 148 V HN 0.778 nan 8.190 nan 0.000 0.453 149 S N 4.673 120.424 115.700 0.085 0.000 2.713 149 S HA 0.595 5.066 4.470 0.000 0.000 0.277 149 S C -0.246 174.372 174.600 0.030 0.000 1.168 149 S CA -0.806 57.424 58.200 0.050 0.000 0.994 149 S CB 1.332 64.549 63.200 0.027 0.000 1.054 149 S HN 0.732 nan 8.310 nan 0.000 0.555 150 Q N 0.737 120.536 119.800 -0.002 0.000 2.259 150 Q HA 0.456 4.796 4.340 0.000 0.000 0.246 150 Q C -0.047 175.906 176.000 -0.079 0.000 0.920 150 Q CA -0.520 55.257 55.803 -0.044 0.000 0.895 150 Q CB 0.946 29.660 28.738 -0.040 0.000 1.220 150 Q HN 0.584 nan 8.270 nan 0.000 0.439 151 S N 0.892 116.509 115.700 -0.138 0.000 2.614 151 S HA 0.150 4.620 4.470 0.000 0.000 0.265 151 S C 0.733 175.244 174.600 -0.148 0.000 1.303 151 S CA -0.499 57.611 58.200 -0.150 0.000 1.000 151 S CB 0.406 63.478 63.200 -0.212 0.000 0.935 151 S HN 0.675 nan 8.310 nan 0.000 0.551 152 K N 1.814 122.137 120.400 -0.128 0.000 2.410 152 K HA 0.236 4.556 4.320 0.000 0.000 0.200 152 K C -0.534 175.964 176.600 -0.171 0.000 1.023 152 K CA -0.012 56.202 56.287 -0.123 0.000 1.149 152 K CB -0.686 31.764 32.500 -0.082 0.000 0.859 152 K HN 0.492 nan 8.250 nan 0.000 0.514 153 D N 0.449 120.700 120.400 -0.249 0.000 2.185 153 D HA 0.153 4.794 4.640 0.000 0.000 0.247 153 D C 0.865 176.935 176.300 -0.383 0.000 1.027 153 D CA -0.310 53.481 54.000 -0.347 0.000 0.861 153 D CB 1.924 42.396 40.800 -0.546 0.000 1.202 153 D HN 0.054 nan 8.370 nan 0.000 0.453 154 S N 1.918 117.415 115.700 -0.338 0.000 2.383 154 S HA -0.197 4.273 4.470 0.000 0.000 0.227 154 S C 0.956 175.311 174.600 -0.408 0.000 1.026 154 S CA 1.141 59.154 58.200 -0.311 0.000 0.981 154 S CB -0.344 62.732 63.200 -0.207 0.000 0.818 154 S HN 0.664 nan 8.310 nan 0.000 0.472 155 D N 0.809 120.952 120.400 -0.429 0.000 2.491 155 D HA 0.358 4.998 4.640 0.000 0.000 0.228 155 D C -0.325 175.647 176.300 -0.547 0.000 1.183 155 D CA -0.405 53.355 54.000 -0.399 0.000 0.827 155 D CB 0.209 40.867 40.800 -0.237 0.000 0.989 155 D HN 0.264 nan 8.370 nan 0.000 0.494 156 V N 0.700 120.145 119.914 -0.782 0.000 2.656 156 V HA 0.439 4.559 4.120 0.000 0.000 0.307 156 V C -1.181 174.287 176.094 -1.043 0.000 1.051 156 V CA -0.929 60.935 62.300 -0.728 0.000 0.893 156 V CB 1.263 32.785 31.823 -0.502 0.000 0.999 156 V HN 0.051 nan 8.190 nan 0.000 0.426 157 Y N 3.988 123.845 120.300 -0.739 0.000 2.425 157 Y HA 0.736 5.286 4.550 0.000 0.000 0.344 157 Y C -0.117 175.379 175.900 -0.673 0.000 0.969 157 Y CA -0.859 56.734 58.100 -0.845 0.000 1.052 157 Y CB 2.045 39.603 38.460 -1.504 0.000 1.215 157 Y HN 0.422 nan 8.280 nan 0.000 0.451 158 I N 2.713 123.148 120.570 -0.224 0.000 2.499 158 I HA 0.336 4.506 4.170 0.000 0.000 0.288 158 I C -0.065 176.101 176.117 0.081 0.000 1.048 158 I CA -0.825 60.427 61.300 -0.079 0.000 1.062 158 I CB 2.262 40.193 38.000 -0.116 0.000 1.238 158 I HN 0.691 nan 8.210 nan 0.000 0.426 159 T N 0.640 115.324 114.554 0.216 0.000 2.788 159 T HA 0.337 4.687 4.350 0.000 0.000 0.280 159 T C -0.129 174.704 174.700 0.221 0.000 0.984 159 T CA -0.793 61.453 62.100 0.243 0.000 0.972 159 T CB 1.050 70.102 68.868 0.308 0.000 1.039 159 T HN 0.597 nan 8.240 nan 0.000 0.530 160 D N -0.533 119.982 120.400 0.192 0.000 2.398 160 D HA 0.289 4.929 4.640 0.000 0.000 0.247 160 D C 0.022 176.451 176.300 0.214 0.000 1.227 160 D CA -0.799 53.309 54.000 0.181 0.000 0.980 160 D CB 0.373 41.259 40.800 0.145 0.000 1.106 160 D HN 0.862 nan 8.370 nan 0.000 0.493 161 K N -1.155 119.379 120.400 0.223 0.000 2.098 161 K HA 0.593 4.913 4.320 0.000 0.000 0.261 161 K C -0.617 176.083 176.600 0.166 0.000 0.987 161 K CA -1.002 55.435 56.287 0.249 0.000 0.916 161 K CB 1.093 33.804 32.500 0.351 0.000 1.039 161 K HN 0.736 nan 8.250 nan 0.000 0.455 162 C N -1.015 118.355 119.300 0.117 0.000 2.994 162 C HA 0.734 5.194 4.460 0.000 0.000 0.304 162 C C -0.542 174.446 174.990 -0.003 0.000 1.273 162 C CA -0.941 58.114 59.018 0.061 0.000 1.537 162 C CB 0.790 28.567 27.740 0.061 0.000 2.001 162 C HN 0.619 nan 8.230 nan 0.000 0.471 163 V N 2.818 122.720 119.914 -0.020 0.000 2.435 163 V HA 0.676 4.796 4.120 0.000 0.000 0.290 163 V C 0.016 176.077 176.094 -0.055 0.000 1.030 163 V CA -0.265 61.992 62.300 -0.072 0.000 0.881 163 V CB 1.009 32.790 31.823 -0.070 0.000 0.983 163 V HN 0.972 nan 8.190 nan 0.000 0.445 164 L N 1.409 122.588 121.223 -0.074 0.000 2.333 164 L HA 0.957 5.297 4.340 0.000 0.000 0.269 164 L C -0.725 176.113 176.870 -0.054 0.000 1.010 164 L CA -0.489 54.328 54.840 -0.037 0.000 0.818 164 L CB 1.670 43.726 42.059 -0.006 0.000 1.306 164 L HN 0.575 nan 8.230 nan 0.000 0.430 165 D N 2.374 122.764 120.400 -0.018 0.000 2.481 165 D HA 0.449 5.089 4.640 0.000 0.000 0.246 165 D C -0.972 175.355 176.300 0.044 0.000 1.109 165 D CA -0.287 53.707 54.000 -0.009 0.000 0.845 165 D CB 1.245 42.036 40.800 -0.014 0.000 1.160 165 D HN 0.687 nan 8.370 nan 0.000 0.534 166 M N 4.492 124.158 119.600 0.110 0.000 2.725 166 M HA 0.264 4.744 4.480 0.000 0.000 0.322 166 M C 1.427 177.786 176.300 0.098 0.000 1.393 166 M CA -0.356 55.020 55.300 0.126 0.000 1.452 166 M CB 0.719 33.443 32.600 0.206 0.000 1.242 166 M HN 0.353 nan 8.290 nan 0.000 0.487 167 R N 0.336 120.871 120.500 0.057 0.000 2.143 167 R HA -0.176 4.164 4.340 0.000 0.000 0.239 167 R C 2.069 178.395 176.300 0.043 0.000 1.126 167 R CA 2.124 58.250 56.100 0.043 0.000 0.927 167 R CB -0.681 29.636 30.300 0.028 0.000 0.860 167 R HN 0.567 nan 8.270 nan 0.000 0.433 168 S N 0.650 116.371 115.700 0.034 0.000 2.407 168 S HA -0.171 4.299 4.470 0.000 0.000 0.235 168 S C 1.736 176.355 174.600 0.031 0.000 1.036 168 S CA 1.641 59.857 58.200 0.025 0.000 1.013 168 S CB -0.113 63.095 63.200 0.014 0.000 0.820 168 S HN 0.317 nan 8.310 nan 0.000 0.476 169 M N 0.543 120.173 119.600 0.050 0.000 2.371 169 M HA 0.184 4.664 4.480 0.000 0.000 0.246 169 M C -0.002 176.364 176.300 0.110 0.000 1.103 169 M CA -0.000 55.336 55.300 0.060 0.000 1.010 169 M CB 0.190 32.810 32.600 0.032 0.000 1.457 169 M HN -0.055 nan 8.290 nan 0.000 0.486 170 D N 1.661 122.121 120.400 0.099 0.000 2.686 170 D HA -0.243 4.397 4.640 0.000 0.000 0.235 170 D C -1.283 175.103 176.300 0.144 0.000 1.160 170 D CA 0.760 54.814 54.000 0.091 0.000 0.645 170 D CB -0.837 40.003 40.800 0.066 0.000 1.039 170 D HN 0.375 nan 8.370 nan 0.000 0.423 171 F N 0.664 120.605 119.950 -0.014 0.000 2.518 171 F HA 0.511 5.038 4.527 -0.000 0.000 0.323 171 F C -0.426 175.352 175.800 -0.036 0.000 1.129 171 F CA -0.755 57.230 58.000 -0.026 0.000 0.920 171 F CB 1.081 40.063 39.000 -0.030 0.000 1.160 171 F HN -0.211 nan 8.300 nan 0.000 0.440 172 K N 3.908 123.848 120.400 -0.767 0.000 2.259 172 K HA 0.738 5.058 4.320 0.000 0.000 0.249 172 K C -1.187 174.850 176.600 -0.937 0.000 0.942 172 K CA -0.978 54.939 56.287 -0.618 0.000 0.816 172 K CB 2.141 34.446 32.500 -0.325 0.000 1.155 172 K HN 0.677 nan 8.250 nan 0.000 0.428 173 S N 1.123 116.480 115.700 -0.571 0.000 2.536 173 S HA 0.422 4.893 4.470 0.000 0.000 0.271 173 S C -0.965 173.410 174.600 -0.375 0.000 1.134 173 S CA -1.171 56.738 58.200 -0.484 0.000 0.897 173 S CB 1.233 64.263 63.200 -0.284 0.000 1.094 173 S HN 0.467 nan 8.310 nan 0.000 0.473 174 N N 1.470 119.839 118.700 -0.552 0.000 2.508 174 N HA 0.751 5.491 4.740 0.000 0.000 0.285 174 N C -0.501 174.566 175.510 -0.740 0.000 1.144 174 N CA -0.231 52.412 53.050 -0.678 0.000 0.978 174 N CB 1.751 39.560 38.487 -1.129 0.000 1.180 174 N HN 0.978 nan 8.380 nan 0.000 0.484 175 S N -1.131 114.360 115.700 -0.348 0.000 2.552 175 S HA 0.800 5.270 4.470 0.000 0.000 0.272 175 S C -1.685 173.065 174.600 0.250 0.000 1.150 175 S CA -0.976 57.208 58.200 -0.028 0.000 0.849 175 S CB 1.437 64.646 63.200 0.016 0.000 1.113 175 S HN 0.696 nan 8.310 nan 0.000 0.458 176 A N 1.249 124.301 122.820 0.387 0.000 2.475 176 A HA 0.838 5.158 4.320 0.000 0.000 0.301 176 A C -1.127 176.765 177.584 0.514 0.000 1.059 176 A CA -0.792 51.512 52.037 0.444 0.000 0.710 176 A CB 1.774 21.093 19.000 0.532 0.000 1.288 176 A HN 1.266 nan 8.150 nan 0.000 0.408 177 V N 0.839 121.038 119.914 0.476 0.000 2.581 177 V HA 0.813 4.933 4.120 0.000 0.000 0.303 177 V C 0.405 176.800 176.094 0.501 0.000 1.041 177 V CA 0.011 62.611 62.300 0.500 0.000 0.907 177 V CB 1.530 33.594 31.823 0.402 0.000 0.994 177 V HN 1.440 nan 8.190 nan 0.000 0.442 178 A N 4.152 127.245 122.820 0.454 0.000 2.435 178 A HA 1.013 5.333 4.320 0.000 0.000 0.304 178 A C -1.424 176.388 177.584 0.380 0.000 1.064 178 A CA -0.591 51.542 52.037 0.160 0.000 0.727 178 A CB 1.633 20.380 19.000 -0.422 0.000 1.284 178 A HN 1.396 nan 8.150 nan 0.000 0.415 179 W N 0.522 121.880 121.300 0.096 0.000 3.066 179 W HA 0.768 5.428 4.660 0.000 0.000 0.330 179 W C -0.525 176.085 176.519 0.152 0.000 1.253 179 W CA -0.066 57.358 57.345 0.132 0.000 1.187 179 W CB 0.622 30.164 29.460 0.137 0.000 1.434 179 W HN 0.984 nan 8.180 nan 0.000 0.572 180 S N 0.230 116.132 115.700 0.337 0.000 3.331 180 S HA 0.507 4.978 4.470 0.000 0.000 0.316 180 S C -1.751 173.040 174.600 0.317 0.000 1.104 180 S CA -0.775 57.543 58.200 0.196 0.000 0.977 180 S CB 1.005 64.318 63.200 0.189 0.000 1.370 180 S HN 0.614 nan 8.310 nan 0.000 0.731 181 N N 1.120 119.937 118.700 0.196 0.000 2.626 181 N HA 0.366 5.106 4.740 0.000 0.000 0.242 181 N C -1.431 174.161 175.510 0.137 0.000 1.005 181 N CA -0.342 52.814 53.050 0.177 0.000 0.905 181 N CB 0.565 39.131 38.487 0.132 0.000 1.128 181 N HN 0.473 nan 8.380 nan 0.000 0.512 182 K N 1.512 121.995 120.400 0.138 0.000 4.792 182 K HA -0.211 4.109 4.320 0.000 0.000 0.263 182 K C -0.447 176.206 176.600 0.089 0.000 0.667 182 K CA 0.965 57.315 56.287 0.106 0.000 0.650 182 K CB -1.117 31.433 32.500 0.082 0.000 2.199 182 K HN 0.743 nan 8.250 nan 0.000 0.371 183 S N -0.228 115.532 115.700 0.101 0.000 3.636 183 S HA 0.141 4.611 4.470 0.000 0.000 0.304 183 S C -1.075 173.586 174.600 0.102 0.000 1.165 183 S CA -0.420 57.831 58.200 0.086 0.000 1.244 183 S CB 0.242 63.486 63.200 0.073 0.000 1.621 183 S HN 0.326 nan 8.310 nan 0.000 0.537 184 D N 1.226 121.686 120.400 0.101 0.000 2.662 184 D HA 0.308 4.948 4.640 0.000 0.000 0.228 184 D C -0.726 175.716 176.300 0.236 0.000 1.093 184 D CA 0.214 54.283 54.000 0.116 0.000 1.075 184 D CB -0.783 40.066 40.800 0.083 0.000 1.122 184 D HN 0.380 nan 8.370 nan 0.000 0.475 185 F N 0.692 120.640 119.950 -0.004 0.000 3.362 185 F HA 0.326 4.853 4.527 0.000 0.000 0.360 185 F C -1.312 174.489 175.800 0.002 0.000 1.163 185 F CA -0.997 56.995 58.000 -0.014 0.000 1.359 185 F CB 0.501 39.482 39.000 -0.032 0.000 1.735 185 F HN 0.239 nan 8.300 nan 0.000 0.763 186 A N 3.325 125.939 122.820 -0.343 0.000 2.454 186 A HA 0.369 4.690 4.320 0.000 0.000 0.260 186 A C 1.425 178.799 177.584 -0.350 0.000 1.106 186 A CA 0.096 51.996 52.037 -0.229 0.000 0.780 186 A CB -0.222 18.667 19.000 -0.184 0.000 1.044 186 A HN 1.403 nan 8.150 nan 0.000 0.498 187 c N 1.186 119.736 118.600 -0.084 0.000 2.422 187 c HA 0.103 4.673 4.570 0.000 0.000 0.286 187 c C 2.444 176.537 174.090 0.005 0.000 1.412 187 c CA 0.578 56.902 56.329 -0.009 0.000 1.786 187 c CB -1.886 40.707 42.510 0.139 0.000 1.835 187 c HN 0.948 nan 8.230 nan 0.000 0.533 188 A N 2.235 125.076 122.820 0.036 0.000 1.978 188 A HA -0.189 4.131 4.320 0.000 0.000 0.220 188 A C 1.914 179.570 177.584 0.119 0.000 1.170 188 A CA 2.102 54.256 52.037 0.196 0.000 0.636 188 A CB -0.971 18.144 19.000 0.192 0.000 0.810 188 A HN 0.783 nan 8.150 nan 0.000 0.448 189 N N 0.163 118.765 118.700 -0.163 0.000 2.512 189 N HA 0.096 4.836 4.740 0.000 0.000 0.183 189 N C 1.657 177.108 175.510 -0.098 0.000 1.073 189 N CA 0.766 53.678 53.050 -0.230 0.000 0.911 189 N CB -0.211 37.975 38.487 -0.502 0.000 0.964 189 N HN 0.505 nan 8.380 nan 0.000 0.447 190 A N 0.554 123.320 122.820 -0.091 0.000 1.940 190 A HA -0.124 4.196 4.320 0.000 0.000 0.219 190 A C 1.431 178.865 177.584 -0.249 0.000 1.176 190 A CA 1.168 53.126 52.037 -0.133 0.000 0.631 190 A CB -0.777 18.025 19.000 -0.331 0.000 0.814 190 A HN 0.300 nan 8.150 nan 0.000 0.446 191 F N 0.895 120.831 119.950 -0.023 0.000 2.748 191 F HA -0.010 4.517 4.527 0.000 0.000 0.299 191 F C 1.569 177.310 175.800 -0.099 0.000 1.154 191 F CA 0.664 58.610 58.000 -0.090 0.000 1.446 191 F CB -0.613 38.253 39.000 -0.222 0.000 1.112 191 F HN 0.490 nan 8.300 nan 0.000 0.584 192 N N 0.035 118.769 118.700 0.057 0.000 2.585 192 N HA -0.099 4.641 4.740 0.000 0.000 0.213 192 N C 0.118 175.620 175.510 -0.012 0.000 1.385 192 N CA 0.264 53.309 53.050 -0.009 0.000 0.871 192 N CB -0.488 37.962 38.487 -0.062 0.000 1.154 192 N HN 0.266 nan 8.380 nan 0.000 0.474 193 N N -0.559 118.141 118.700 0.000 0.000 2.145 193 N HA -0.010 4.730 4.740 0.000 0.000 0.219 193 N C -0.597 174.913 175.510 0.000 0.000 1.266 193 N CA -0.188 52.856 53.050 -0.010 0.000 0.902 193 N CB 1.082 39.554 38.487 -0.024 0.000 1.078 193 N HN 0.336 nan 8.380 nan 0.000 0.513 194 S N 0.415 116.123 115.700 0.013 0.000 2.704 194 S HA 0.593 5.063 4.470 0.000 0.000 0.305 194 S C -0.001 174.598 174.600 -0.002 0.000 1.107 194 S CA -1.055 57.153 58.200 0.014 0.000 0.993 194 S CB 1.043 64.266 63.200 0.038 0.000 1.110 194 S HN 0.201 nan 8.310 nan 0.000 0.534 195 I N 0.477 121.048 120.570 0.002 0.000 2.322 195 I HA 0.601 4.771 4.170 0.000 0.000 0.292 195 I C -0.441 175.678 176.117 0.002 0.000 1.060 195 I CA -0.782 60.519 61.300 0.002 0.000 1.309 195 I CB -0.210 37.795 38.000 0.009 0.000 1.415 195 I HN 0.724 nan 8.210 nan 0.000 0.492 196 I N 3.715 124.284 120.570 -0.001 0.000 2.934 196 I HA 0.726 4.896 4.170 0.000 0.000 0.306 196 I C -2.626 173.523 176.117 0.053 0.000 1.110 196 I CA -2.635 58.676 61.300 0.019 0.000 1.019 196 I CB 1.524 39.467 38.000 -0.096 0.000 1.227 196 I HN 0.272 nan 8.210 nan 0.000 0.434 197 P HA -0.001 nan 4.420 nan 0.000 0.264 197 P C 0.526 177.879 177.300 0.089 0.000 1.183 197 P CA 0.001 63.154 63.100 0.087 0.000 0.763 197 P CB 0.492 32.256 31.700 0.107 0.000 0.807 198 E N 2.212 122.454 120.200 0.070 0.000 2.265 198 E HA -0.206 4.144 4.350 0.000 0.000 0.196 198 E C 0.102 176.758 176.600 0.094 0.000 0.996 198 E CA 1.489 57.931 56.400 0.069 0.000 0.832 198 E CB -0.441 29.286 29.700 0.045 0.000 0.756 198 E HN 0.432 nan 8.360 nan 0.000 0.491 199 D N 1.327 121.783 120.400 0.093 0.000 2.328 199 D HA 0.037 4.677 4.640 0.000 0.000 0.221 199 D C -0.180 176.200 176.300 0.134 0.000 1.072 199 D CA 0.164 54.224 54.000 0.100 0.000 0.850 199 D CB 0.071 40.910 40.800 0.066 0.000 0.922 199 D HN 0.040 nan 8.370 nan 0.000 0.516 200 T N 1.646 116.291 114.554 0.153 0.000 2.905 200 T HA -0.107 4.243 4.350 0.000 0.000 0.299 200 T C 0.079 174.866 174.700 0.146 0.000 1.024 200 T CA -0.003 62.163 62.100 0.109 0.000 1.151 200 T CB 0.235 69.130 68.868 0.045 0.000 0.987 200 T HN -0.052 nan 8.240 nan 0.000 0.535 201 F N 4.286 124.137 119.950 -0.166 0.000 2.445 201 F HA 0.424 4.951 4.527 0.000 0.000 0.359 201 F C -0.656 174.922 175.800 -0.370 0.000 1.101 201 F CA -1.842 56.070 58.000 -0.147 0.000 1.177 201 F CB -0.091 38.839 39.000 -0.117 0.000 1.110 201 F HN 0.466 nan 8.300 nan 0.000 0.522 202 F N 7.310 127.100 119.950 -0.267 0.000 2.471 202 F HA 0.315 4.842 4.527 0.000 0.000 0.318 202 F C -1.909 173.626 175.800 -0.442 0.000 1.308 202 F CA -1.759 56.024 58.000 -0.362 0.000 1.162 202 F CB -0.133 38.767 39.000 -0.167 0.000 1.383 202 F HN 0.335 nan 8.300 nan 0.000 0.552 203 P HA 0.068 nan 4.420 nan 0.000 0.268 203 P C 0.286 177.507 177.300 -0.131 0.000 1.205 203 P CA 0.153 62.998 63.100 -0.425 0.000 0.771 203 P CB 1.646 32.990 31.700 -0.593 0.000 0.858 204 S N 0.000 115.679 115.700 -0.035 0.000 2.498 204 S HA 0.000 4.470 4.470 0.000 0.000 0.327 204 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 204 S CB 0.000 63.207 63.200 0.011 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517