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 2b1h_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLEQSGAE VKKSGESLKI ScQTSGYSFS DYWIGWVRQM PGKGLEWMGI DATA SEQUENCE FPGDSDSRYS PSFEGQVTMS ADRSTNTAHL QLKPSDTALY YcARLGGDYF DATA SEQUENCE DFWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.517 176.600 -0.139 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 I N 3.587 123.949 120.570 -0.347 0.000 2.496 2 I HA 0.278 4.448 4.170 0.001 0.000 0.285 2 I C 0.361 176.313 176.117 -0.276 0.000 1.080 2 I CA 0.185 61.192 61.300 -0.489 0.000 1.404 2 I CB 0.964 38.219 38.000 -1.243 0.000 1.403 2 I HN 0.452 nan 8.210 nan 0.000 0.539 3 Q N 6.793 126.544 119.800 -0.081 0.000 2.331 3 Q HA 0.599 4.939 4.340 0.001 0.000 0.272 3 Q C -1.898 174.142 176.000 0.066 0.000 1.062 3 Q CA -0.741 55.079 55.803 0.029 0.000 0.806 3 Q CB 2.079 30.834 28.738 0.029 0.000 1.312 3 Q HN 0.568 nan 8.270 nan 0.000 0.431 4 L N 2.880 124.166 121.223 0.106 0.000 2.325 4 L HA 0.555 4.895 4.340 0.001 0.000 0.281 4 L C -0.741 176.179 176.870 0.082 0.000 1.004 4 L CA -0.876 54.019 54.840 0.090 0.000 0.823 4 L CB 1.693 43.804 42.059 0.087 0.000 1.236 4 L HN 0.648 nan 8.230 nan 0.000 0.415 5 E N 3.352 123.585 120.200 0.054 0.000 2.155 5 E HA 0.315 4.666 4.350 0.001 0.000 0.264 5 E C -1.051 175.584 176.600 0.058 0.000 0.886 5 E CA -0.357 56.077 56.400 0.057 0.000 0.752 5 E CB 1.269 30.991 29.700 0.035 0.000 1.133 5 E HN 0.465 nan 8.360 nan 0.000 0.414 6 Q N 2.040 121.889 119.800 0.081 0.000 2.221 6 Q HA 0.425 4.766 4.340 0.001 0.000 0.242 6 Q C -0.063 175.992 176.000 0.092 0.000 0.940 6 Q CA -0.851 55.012 55.803 0.101 0.000 0.896 6 Q CB 1.401 30.215 28.738 0.128 0.000 1.226 6 Q HN 0.779 nan 8.270 nan 0.000 0.463 7 S N -0.031 115.732 115.700 0.105 0.000 2.596 7 S HA 0.374 4.844 4.470 0.001 0.000 0.260 7 S C 0.487 175.132 174.600 0.075 0.000 1.336 7 S CA -0.607 57.643 58.200 0.084 0.000 0.993 7 S CB 0.497 63.751 63.200 0.090 0.000 0.923 7 S HN 0.703 nan 8.310 nan 0.000 0.567 8 G N -0.456 108.380 108.800 0.059 0.000 2.599 8 G HA2 0.525 4.486 3.960 0.001 0.000 0.264 8 G HA3 0.525 4.486 3.960 0.001 0.000 0.264 8 G C 0.175 175.108 174.900 0.054 0.000 1.200 8 G CA -0.569 44.562 45.100 0.051 0.000 0.896 8 G HN 1.184 nan 8.290 nan 0.000 0.536 9 A N 0.084 122.934 122.820 0.050 0.000 2.520 9 A HA 0.431 4.751 4.320 0.001 0.000 0.235 9 A C 0.329 177.945 177.584 0.053 0.000 1.065 9 A CA 0.348 52.418 52.037 0.055 0.000 0.764 9 A CB 0.185 19.214 19.000 0.048 0.000 1.002 9 A HN 0.539 nan 8.150 nan 0.000 0.502 10 E N 0.669 120.906 120.200 0.061 0.000 2.222 10 E HA 0.527 4.877 4.350 0.001 0.000 0.267 10 E C -1.461 175.179 176.600 0.066 0.000 0.884 10 E CA -0.598 55.834 56.400 0.054 0.000 0.764 10 E CB 2.073 31.800 29.700 0.045 0.000 1.169 10 E HN 0.303 nan 8.360 nan 0.000 0.413 11 V N 3.746 123.697 119.914 0.063 0.000 2.409 11 V HA 0.386 4.506 4.120 0.001 0.000 0.290 11 V C -0.274 175.866 176.094 0.078 0.000 1.017 11 V CA -0.778 61.571 62.300 0.081 0.000 0.841 11 V CB 1.425 33.297 31.823 0.081 0.000 1.003 11 V HN 0.418 nan 8.190 nan 0.000 0.426 12 K N 3.109 123.559 120.400 0.083 0.000 2.443 12 K HA 0.673 4.993 4.320 0.001 0.000 0.251 12 K C -1.002 175.640 176.600 0.069 0.000 0.972 12 K CA -1.127 55.197 56.287 0.062 0.000 0.833 12 K CB 2.352 34.876 32.500 0.039 0.000 1.317 12 K HN 0.269 nan 8.250 nan 0.000 0.441 13 K N 1.038 121.467 120.400 0.047 0.000 2.118 13 K HA 0.252 4.572 4.320 0.001 0.000 0.267 13 K C 0.014 176.618 176.600 0.007 0.000 0.991 13 K CA -0.384 55.919 56.287 0.027 0.000 0.916 13 K CB 0.944 33.455 32.500 0.018 0.000 1.041 13 K HN 0.773 nan 8.250 nan 0.000 0.455 14 S N -0.140 115.555 115.700 -0.009 0.000 2.549 14 S HA 0.364 4.835 4.470 0.001 0.000 0.286 14 S C 1.148 175.738 174.600 -0.016 0.000 1.314 14 S CA 0.343 58.534 58.200 -0.014 0.000 1.062 14 S CB 0.449 63.632 63.200 -0.028 0.000 0.865 14 S HN 0.874 nan 8.310 nan 0.000 0.498 15 G N 1.763 110.554 108.800 -0.015 0.000 2.254 15 G HA2 -0.204 3.757 3.960 0.001 0.000 0.225 15 G HA3 -0.204 3.757 3.960 0.001 0.000 0.225 15 G C -0.175 174.716 174.900 -0.016 0.000 1.003 15 G CA -0.051 45.039 45.100 -0.017 0.000 0.622 15 G HN 0.770 nan 8.290 nan 0.000 0.507 16 E N 1.150 121.342 120.200 -0.012 0.000 2.373 16 E HA 0.526 4.876 4.350 0.001 0.000 0.263 16 E C 0.057 176.644 176.600 -0.022 0.000 1.073 16 E CA 0.076 56.468 56.400 -0.013 0.000 0.894 16 E CB 0.884 30.581 29.700 -0.004 0.000 1.008 16 E HN 0.259 nan 8.360 nan 0.000 0.420 17 S N 1.344 117.028 115.700 -0.028 0.000 2.610 17 S HA 0.487 4.958 4.470 0.001 0.000 0.273 17 S C -0.640 173.933 174.600 -0.046 0.000 1.274 17 S CA -0.643 57.532 58.200 -0.041 0.000 1.023 17 S CB 0.769 63.942 63.200 -0.044 0.000 0.962 17 S HN 0.315 nan 8.310 nan 0.000 0.523 18 L N 1.915 123.098 121.223 -0.067 0.000 2.505 18 L HA 0.572 4.912 4.340 0.001 0.000 0.259 18 L C -1.256 175.549 176.870 -0.108 0.000 0.952 18 L CA -0.303 54.492 54.840 -0.076 0.000 0.840 18 L CB 1.868 43.882 42.059 -0.074 0.000 1.358 18 L HN 0.647 nan 8.230 nan 0.000 0.409 19 K N 5.567 125.907 120.400 -0.099 0.000 2.463 19 K HA 0.683 5.003 4.320 0.001 0.000 0.255 19 K C -1.102 175.463 176.600 -0.059 0.000 0.942 19 K CA -0.679 55.538 56.287 -0.116 0.000 0.814 19 K CB 1.276 33.690 32.500 -0.145 0.000 1.122 19 K HN 0.727 nan 8.250 nan 0.000 0.425 20 I N -0.521 120.006 120.570 -0.072 0.000 2.822 20 I HA 0.596 4.766 4.170 0.001 0.000 0.312 20 I C -0.666 175.547 176.117 0.160 0.000 1.011 20 I CA -0.582 60.730 61.300 0.019 0.000 1.105 20 I CB 2.191 40.172 38.000 -0.031 0.000 1.291 20 I HN 0.371 nan 8.210 nan 0.000 0.474 21 S N 2.316 118.156 115.700 0.234 0.000 2.595 21 S HA 0.582 5.052 4.470 0.001 0.000 0.281 21 S C -1.424 173.309 174.600 0.222 0.000 1.117 21 S CA -0.578 57.755 58.200 0.222 0.000 0.873 21 S CB 1.816 65.112 63.200 0.159 0.000 1.108 21 S HN 0.854 nan 8.310 nan 0.000 0.477 22 c N 3.069 121.746 118.600 0.128 0.000 2.660 22 c HA 0.542 5.112 4.570 0.001 0.000 0.336 22 c C -0.636 173.449 174.090 -0.008 0.000 1.058 22 c CA -0.325 56.039 56.329 0.059 0.000 1.368 22 c CB -0.267 42.224 42.510 -0.031 0.000 1.884 22 c HN 0.966 nan 8.230 nan 0.000 0.454 23 Q N 3.639 123.422 119.800 -0.028 0.000 2.257 23 Q HA 0.648 4.988 4.340 0.001 0.000 0.255 23 Q C 0.206 176.173 176.000 -0.055 0.000 0.920 23 Q CA 0.029 55.779 55.803 -0.088 0.000 0.927 23 Q CB 1.435 30.120 28.738 -0.087 0.000 1.229 23 Q HN 0.844 nan 8.270 nan 0.000 0.433 24 T N 0.315 114.810 114.554 -0.099 0.000 2.918 24 T HA 0.775 5.125 4.350 0.001 0.000 0.286 24 T C -0.425 174.204 174.700 -0.118 0.000 1.026 24 T CA -0.564 61.524 62.100 -0.020 0.000 1.031 24 T CB 1.627 70.562 68.868 0.111 0.000 1.046 24 T HN 0.591 nan 8.240 nan 0.000 0.479 25 S N -0.273 115.385 115.700 -0.071 0.000 2.541 25 S HA 0.721 5.191 4.470 0.001 0.000 0.271 25 S C 0.654 175.214 174.600 -0.067 0.000 1.133 25 S CA -0.264 57.873 58.200 -0.103 0.000 0.876 25 S CB 1.132 64.293 63.200 -0.065 0.000 1.105 25 S HN 2.365 nan 8.310 nan 0.000 0.470 26 G N 0.405 109.154 108.800 -0.085 0.000 2.157 26 G HA2 -0.073 3.887 3.960 0.001 0.000 0.239 26 G HA3 -0.073 3.887 3.960 0.001 0.000 0.239 26 G C -0.333 174.592 174.900 0.041 0.000 0.982 26 G CA 0.731 45.808 45.100 -0.037 0.000 0.650 26 G HN 2.180 nan 8.290 nan 0.000 0.527 27 Y N -2.287 117.957 120.300 -0.094 0.000 2.713 27 Y HA 0.743 5.294 4.550 0.001 0.000 0.335 27 Y C -0.111 175.808 175.900 0.032 0.000 1.222 27 Y CA -0.849 57.209 58.100 -0.070 0.000 1.061 27 Y CB 0.644 38.977 38.460 -0.212 0.000 1.314 27 Y HN 0.541 nan 8.280 nan 0.000 0.453 28 S N 2.231 118.032 115.700 0.168 0.000 2.437 28 S HA 0.066 4.536 4.470 0.001 0.000 0.304 28 S C 0.641 175.317 174.600 0.128 0.000 1.167 28 S CA -0.323 57.950 58.200 0.121 0.000 1.106 28 S CB -0.828 62.484 63.200 0.186 0.000 1.099 28 S HN 0.653 nan 8.310 nan 0.000 0.524 29 F N 4.819 124.615 119.950 -0.257 0.000 2.161 29 F HA -0.102 4.426 4.527 0.001 0.000 0.300 29 F C 2.287 178.112 175.800 0.041 0.000 1.089 29 F CA 1.927 59.807 58.000 -0.200 0.000 1.282 29 F CB -0.487 38.388 39.000 -0.207 0.000 1.010 29 F HN 0.601 nan 8.300 nan 0.000 0.485 30 S N -0.299 115.423 115.700 0.036 0.000 2.447 30 S HA -0.148 4.322 4.470 0.001 0.000 0.233 30 S C 1.214 175.732 174.600 -0.138 0.000 1.006 30 S CA 1.254 59.403 58.200 -0.086 0.000 0.957 30 S CB -0.306 62.894 63.200 0.001 0.000 0.773 30 S HN 0.461 nan 8.310 nan 0.000 0.507 31 D N -0.603 119.784 120.400 -0.022 0.000 2.349 31 D HA 0.171 4.811 4.640 0.001 0.000 0.214 31 D C -0.610 175.524 176.300 -0.277 0.000 1.063 31 D CA 0.357 54.281 54.000 -0.126 0.000 0.847 31 D CB 0.301 41.052 40.800 -0.082 0.000 0.933 31 D HN 0.344 nan 8.370 nan 0.000 0.513 32 Y N -0.816 119.433 120.300 -0.086 0.000 2.462 32 Y HA 0.310 4.860 4.550 0.001 0.000 0.346 32 Y C -0.285 175.554 175.900 -0.103 0.000 0.976 32 Y CA -1.465 56.602 58.100 -0.055 0.000 1.044 32 Y CB 0.845 39.301 38.460 -0.007 0.000 1.230 32 Y HN -0.215 nan 8.280 nan 0.000 0.455 33 W N 3.920 125.246 121.300 0.044 0.000 2.158 33 W HA 0.346 5.006 4.660 0.001 0.000 0.339 33 W C -0.554 176.021 176.519 0.093 0.000 1.294 33 W CA -0.071 57.299 57.345 0.041 0.000 1.231 33 W CB 0.279 29.755 29.460 0.025 0.000 1.143 33 W HN 0.094 nan 8.180 nan 0.000 0.571 34 I N 2.769 123.563 120.570 0.373 0.000 2.404 34 I HA 0.412 4.582 4.170 0.001 0.000 0.293 34 I C 0.684 176.971 176.117 0.284 0.000 0.992 34 I CA -0.684 60.754 61.300 0.229 0.000 1.149 34 I CB 0.637 38.707 38.000 0.117 0.000 1.315 34 I HN 0.521 nan 8.210 nan 0.000 0.446 35 G N 4.692 113.613 108.800 0.202 0.000 2.461 35 G HA2 0.555 4.515 3.960 0.001 0.000 0.329 35 G HA3 0.555 4.515 3.960 0.001 0.000 0.329 35 G C -1.953 172.720 174.900 -0.378 0.000 1.170 35 G CA -0.377 44.779 45.100 0.095 0.000 0.935 35 G HN 0.522 nan 8.290 nan 0.000 0.492 36 W N -0.042 121.173 121.300 -0.141 0.000 2.702 36 W HA 0.570 5.230 4.660 0.000 0.000 0.331 36 W C -0.736 175.670 176.519 -0.190 0.000 1.049 36 W CA -0.684 56.571 57.345 -0.150 0.000 1.230 36 W CB 2.565 31.946 29.460 -0.133 0.000 1.408 36 W HN 0.298 nan 8.180 nan 0.000 0.492 37 V N 3.381 123.402 119.914 0.178 0.000 2.638 37 V HA 0.513 4.633 4.120 0.001 0.000 0.306 37 V C -0.329 175.890 176.094 0.208 0.000 1.052 37 V CA -1.293 61.103 62.300 0.161 0.000 0.885 37 V CB 1.717 33.674 31.823 0.223 0.000 0.999 37 V HN 0.543 nan 8.190 nan 0.000 0.424 38 R N 3.111 123.660 120.500 0.082 0.000 2.540 38 R HA 0.642 4.983 4.340 0.001 0.000 0.287 38 R C -0.676 175.610 176.300 -0.024 0.000 0.980 38 R CA -0.528 55.522 56.100 -0.084 0.000 0.966 38 R CB 1.465 31.761 30.300 -0.008 0.000 1.106 38 R HN 0.795 nan 8.270 nan 0.000 0.480 39 Q N 5.083 124.806 119.800 -0.129 0.000 2.337 39 Q HA 0.252 4.593 4.340 0.001 0.000 0.264 39 Q C -1.077 174.878 176.000 -0.075 0.000 1.007 39 Q CA -0.443 55.346 55.803 -0.023 0.000 0.727 39 Q CB 1.376 30.151 28.738 0.062 0.000 1.256 39 Q HN 0.607 nan 8.270 nan 0.000 0.467 40 M N 4.099 123.684 119.600 -0.026 0.000 2.243 40 M HA 0.296 4.776 4.480 0.001 0.000 0.341 40 M C -2.023 174.282 176.300 0.008 0.000 1.130 40 M CA -1.592 53.701 55.300 -0.012 0.000 1.162 40 M CB 0.464 33.077 32.600 0.021 0.000 1.497 40 M HN 0.424 nan 8.290 nan 0.000 0.456 41 P HA -0.036 nan 4.420 nan 0.000 0.258 41 P C 0.643 177.963 177.300 0.032 0.000 1.172 41 P CA 1.051 64.168 63.100 0.029 0.000 0.762 41 P CB 0.098 31.821 31.700 0.039 0.000 0.764 42 G N 1.616 110.437 108.800 0.035 0.000 2.162 42 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 42 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 42 G C 0.280 175.200 174.900 0.034 0.000 0.976 42 G CA 0.152 45.273 45.100 0.035 0.000 0.655 42 G HN 0.511 nan 8.290 nan 0.000 0.533 43 K N -0.235 120.186 120.400 0.035 0.000 2.331 43 K HA 0.725 5.046 4.320 0.001 0.000 0.238 43 K C 0.824 177.452 176.600 0.046 0.000 1.058 43 K CA -0.046 56.265 56.287 0.040 0.000 0.871 43 K CB 1.102 33.628 32.500 0.042 0.000 1.292 43 K HN 0.314 nan 8.250 nan 0.000 0.470 44 G N 0.083 108.915 108.800 0.054 0.000 2.535 44 G HA2 0.473 4.433 3.960 0.001 0.000 0.303 44 G HA3 0.473 4.433 3.960 0.001 0.000 0.303 44 G C -0.369 174.581 174.900 0.083 0.000 1.237 44 G CA -0.763 44.373 45.100 0.061 0.000 0.986 44 G HN 0.308 nan 8.290 nan 0.000 0.494 45 L N 0.033 121.311 121.223 0.092 0.000 2.416 45 L HA 0.324 4.664 4.340 0.001 0.000 0.272 45 L C 0.388 177.352 176.870 0.156 0.000 1.161 45 L CA 0.105 55.023 54.840 0.129 0.000 0.845 45 L CB 0.908 43.042 42.059 0.125 0.000 1.119 45 L HN 0.530 nan 8.230 nan 0.000 0.464 46 E N 2.379 122.688 120.200 0.180 0.000 2.218 46 E HA 0.150 4.500 4.350 0.001 0.000 0.263 46 E C -1.424 175.313 176.600 0.227 0.000 0.879 46 E CA -0.840 55.697 56.400 0.229 0.000 0.762 46 E CB 1.299 31.155 29.700 0.260 0.000 1.166 46 E HN 0.440 nan 8.360 nan 0.000 0.415 47 W N 6.292 127.634 121.300 0.071 0.000 2.253 47 W HA 0.112 4.772 4.660 0.000 0.000 0.322 47 W C 0.103 176.560 176.519 -0.103 0.000 1.342 47 W CA 0.175 57.519 57.345 -0.002 0.000 1.218 47 W CB 0.602 30.096 29.460 0.058 0.000 1.205 47 W HN 0.729 nan 8.180 nan 0.000 0.551 48 M N 4.338 123.410 119.600 -0.881 0.000 2.691 48 M HA 0.350 4.831 4.480 0.001 0.000 0.261 48 M C 1.028 176.588 176.300 -1.234 0.000 1.227 48 M CA 1.126 55.685 55.300 -1.236 0.000 1.197 48 M CB 0.142 32.129 32.600 -1.022 0.000 1.294 48 M HN 0.564 nan 8.290 nan 0.000 0.508 49 G N 0.909 108.857 108.800 -1.420 0.000 2.315 49 G HA2 0.434 4.395 3.960 0.001 0.000 0.294 49 G HA3 0.434 4.395 3.960 0.001 0.000 0.294 49 G C -1.964 172.869 174.900 -0.112 0.000 1.300 49 G CA -0.933 43.535 45.100 -1.055 0.000 0.843 49 G HN 0.308 nan 8.290 nan 0.000 0.527 50 I N -2.780 117.895 120.570 0.175 0.000 2.828 50 I HA 0.960 5.130 4.170 0.001 0.000 0.302 50 I C -0.922 175.517 176.117 0.537 0.000 1.101 50 I CA -1.158 60.402 61.300 0.432 0.000 1.031 50 I CB 2.506 40.718 38.000 0.353 0.000 1.231 50 I HN 0.641 nan 8.210 nan 0.000 0.427 51 F N 3.629 123.896 119.950 0.529 0.000 3.205 51 F HA 0.710 5.237 4.527 0.001 0.000 0.336 51 F C -2.582 173.313 175.800 0.158 0.000 1.255 51 F CA -1.358 56.856 58.000 0.356 0.000 0.998 51 F CB 2.023 41.155 39.000 0.220 0.000 1.531 51 F HN 0.278 nan 8.300 nan 0.000 0.521 52 P HA 0.248 nan 4.420 nan 0.000 0.491 52 P C 0.754 177.959 177.300 -0.159 0.000 1.114 52 P CA 0.893 63.900 63.100 -0.154 0.000 2.071 52 P CB 1.217 32.613 31.700 -0.508 0.000 1.292 53 G N 1.727 110.372 108.800 -0.257 0.000 2.469 53 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 53 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 53 G C 0.686 175.496 174.900 -0.150 0.000 1.136 53 G CA 1.817 46.811 45.100 -0.177 0.000 0.759 53 G HN 0.389 nan 8.290 nan 0.000 0.562 54 D N -3.154 117.111 120.400 -0.225 0.000 2.563 54 D HA 0.145 4.786 4.640 0.001 0.000 0.256 54 D C 0.830 177.014 176.300 -0.193 0.000 1.400 54 D CA 0.423 54.323 54.000 -0.168 0.000 0.800 54 D CB -0.435 40.267 40.800 -0.162 0.000 1.145 54 D HN 0.055 nan 8.370 nan 0.000 0.501 55 S N -0.200 115.318 115.700 -0.304 0.000 3.561 55 S HA -0.205 4.266 4.470 0.001 0.000 0.318 55 S C 0.062 174.347 174.600 -0.524 0.000 1.181 55 S CA 0.841 58.786 58.200 -0.426 0.000 0.916 55 S CB -1.728 61.504 63.200 0.054 0.000 0.966 55 S HN 0.627 nan 8.310 nan 0.000 0.550 56 D N 1.810 121.886 120.400 -0.541 0.000 2.357 56 D HA 0.596 5.237 4.640 0.001 0.000 0.242 56 D C 0.312 176.460 176.300 -0.253 0.000 1.153 56 D CA 0.898 54.732 54.000 -0.276 0.000 0.918 56 D CB 1.144 41.840 40.800 -0.174 0.000 1.181 56 D HN 0.540 nan 8.370 nan 0.000 0.435 57 S N 1.332 117.116 115.700 0.140 0.000 2.550 57 S HA 0.642 5.113 4.470 0.001 0.000 0.270 57 S C -0.902 173.870 174.600 0.287 0.000 1.145 57 S CA -1.109 57.255 58.200 0.273 0.000 0.852 57 S CB 2.255 65.649 63.200 0.324 0.000 1.119 57 S HN 0.514 nan 8.310 nan 0.000 0.465 58 R N 1.007 121.615 120.500 0.180 0.000 2.533 58 R HA 0.530 4.870 4.340 0.001 0.000 0.288 58 R C -2.137 174.164 176.300 0.002 0.000 1.039 58 R CA -0.530 55.673 56.100 0.172 0.000 0.909 58 R CB 1.145 31.539 30.300 0.156 0.000 1.195 58 R HN 0.775 nan 8.270 nan 0.000 0.438 59 Y N 1.222 121.556 120.300 0.056 0.000 2.361 59 Y HA 0.279 4.829 4.550 0.001 0.000 0.332 59 Y C 0.746 176.583 175.900 -0.105 0.000 1.101 59 Y CA -0.140 57.909 58.100 -0.085 0.000 1.137 59 Y CB 2.111 40.581 38.460 0.015 0.000 1.207 59 Y HN 0.556 nan 8.280 nan 0.000 0.463 60 S N 3.744 119.319 115.700 -0.209 0.000 2.568 60 S HA 0.089 4.559 4.470 0.001 0.000 0.282 60 S C -1.708 173.038 174.600 0.245 0.000 1.338 60 S CA -1.032 57.219 58.200 0.084 0.000 1.045 60 S CB 0.815 64.072 63.200 0.094 0.000 0.873 60 S HN 0.481 nan 8.310 nan 0.000 0.516 61 P HA -0.102 nan 4.420 nan 0.000 0.216 61 P C 1.303 178.649 177.300 0.077 0.000 1.154 61 P CA 1.561 64.746 63.100 0.141 0.000 0.865 61 P CB -0.142 31.633 31.700 0.125 0.000 0.789 62 S N -2.316 113.416 115.700 0.052 0.000 2.515 62 S HA -0.014 4.456 4.470 0.001 0.000 0.231 62 S C 1.237 175.609 174.600 -0.381 0.000 0.987 62 S CA 0.928 59.014 58.200 -0.191 0.000 0.936 62 S CB -0.877 62.120 63.200 -0.339 0.000 0.766 62 S HN 0.142 nan 8.310 nan 0.000 0.528 63 F N 1.302 121.271 119.950 0.032 0.000 2.727 63 F HA 0.252 4.779 4.527 0.001 0.000 0.302 63 F C 0.706 176.504 175.800 -0.002 0.000 1.107 63 F CA -0.605 57.418 58.000 0.039 0.000 1.277 63 F CB -0.027 39.008 39.000 0.058 0.000 1.079 63 F HN 0.048 nan 8.300 nan 0.000 0.594 64 E N 0.867 121.123 120.200 0.094 0.000 2.585 64 E HA 0.211 4.562 4.350 0.001 0.000 0.252 64 E C 1.308 177.804 176.600 -0.174 0.000 0.981 64 E CA 0.873 57.178 56.400 -0.158 0.000 0.943 64 E CB 0.021 29.678 29.700 -0.071 0.000 0.923 64 E HN 0.470 nan 8.360 nan 0.000 0.486 65 G N 3.160 111.791 108.800 -0.283 0.000 2.179 65 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 65 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 65 G C 0.806 175.643 174.900 -0.104 0.000 0.977 65 G CA 0.091 45.088 45.100 -0.171 0.000 0.641 65 G HN 0.485 nan 8.290 nan 0.000 0.533 66 Q N -0.920 118.840 119.800 -0.067 0.000 2.317 66 Q HA 0.563 4.904 4.340 0.001 0.000 0.220 66 Q C 0.696 176.707 176.000 0.020 0.000 0.873 66 Q CA 0.823 56.616 55.803 -0.017 0.000 0.936 66 Q CB 1.480 30.214 28.738 -0.006 0.000 1.105 66 Q HN 0.932 nan 8.270 nan 0.000 0.520 67 V N -0.169 119.762 119.914 0.028 0.000 3.225 67 V HA 0.497 4.617 4.120 0.001 0.000 0.293 67 V C -1.713 174.417 176.094 0.059 0.000 1.405 67 V CA -0.397 61.920 62.300 0.030 0.000 1.038 67 V CB 2.560 34.422 31.823 0.066 0.000 1.123 67 V HN 0.055 nan 8.190 nan 0.000 0.447 68 T N 6.222 120.779 114.554 0.005 0.000 2.840 68 T HA 0.571 4.922 4.350 0.001 0.000 0.287 68 T C -0.419 174.248 174.700 -0.054 0.000 0.991 68 T CA -0.335 61.802 62.100 0.063 0.000 0.964 68 T CB 1.309 70.178 68.868 0.002 0.000 0.954 68 T HN 0.617 nan 8.240 nan 0.000 0.438 69 M N 2.952 122.554 119.600 0.004 0.000 2.274 69 M HA 0.614 5.094 4.480 0.001 0.000 0.344 69 M C 0.423 176.464 176.300 -0.432 0.000 1.161 69 M CA -0.225 54.923 55.300 -0.254 0.000 1.126 69 M CB 1.282 33.782 32.600 -0.166 0.000 1.522 69 M HN 0.858 nan 8.290 nan 0.000 0.461 70 S N 1.000 116.285 115.700 -0.692 0.000 2.724 70 S HA 0.959 5.430 4.470 0.001 0.000 0.278 70 S C -1.601 172.658 174.600 -0.569 0.000 1.190 70 S CA -0.762 56.943 58.200 -0.825 0.000 0.860 70 S CB 1.706 64.771 63.200 -0.225 0.000 1.206 70 S HN 1.002 nan 8.310 nan 0.000 0.507 71 A N 0.167 122.907 122.820 -0.132 0.000 2.589 71 A HA 0.713 5.033 4.320 0.001 0.000 0.296 71 A C -2.210 175.539 177.584 0.276 0.000 1.062 71 A CA -0.410 51.745 52.037 0.197 0.000 0.686 71 A CB 1.740 20.980 19.000 0.401 0.000 1.282 71 A HN 0.813 nan 8.150 nan 0.000 0.404 72 D N 0.698 121.254 120.400 0.260 0.000 2.453 72 D HA 0.408 5.049 4.640 0.001 0.000 0.238 72 D C 0.848 177.216 176.300 0.113 0.000 1.088 72 D CA -0.427 53.682 54.000 0.181 0.000 0.854 72 D CB 0.979 41.889 40.800 0.183 0.000 1.076 72 D HN 0.465 nan 8.370 nan 0.000 0.533 73 R N 1.085 121.693 120.500 0.180 0.000 2.235 73 R HA -0.062 4.279 4.340 0.001 0.000 0.213 73 R C 2.029 178.340 176.300 0.018 0.000 1.059 73 R CA 1.065 57.258 56.100 0.156 0.000 0.997 73 R CB 0.125 30.545 30.300 0.201 0.000 0.884 73 R HN 0.432 nan 8.270 nan 0.000 0.462 74 S N -0.558 115.147 115.700 0.008 0.000 2.447 74 S HA -0.103 4.368 4.470 0.001 0.000 0.233 74 S C 1.671 176.229 174.600 -0.070 0.000 1.006 74 S CA 1.344 59.532 58.200 -0.019 0.000 0.957 74 S CB -0.001 63.199 63.200 0.000 0.000 0.773 74 S HN 0.392 nan 8.310 nan 0.000 0.507 75 T N -2.608 111.872 114.554 -0.124 0.000 3.087 75 T HA 0.332 4.682 4.350 0.001 0.000 0.283 75 T C 0.091 174.582 174.700 -0.349 0.000 0.956 75 T CA -0.033 61.963 62.100 -0.173 0.000 0.894 75 T CB -0.975 67.833 68.868 -0.100 0.000 1.160 75 T HN 0.452 nan 8.240 nan 0.000 0.532 76 N N 0.943 119.270 118.700 -0.622 0.000 2.740 76 N HA -0.131 4.609 4.740 0.001 0.000 0.248 76 N C -1.031 173.779 175.510 -1.168 0.000 1.062 76 N CA 0.841 53.090 53.050 -1.335 0.000 0.704 76 N CB -1.639 36.375 38.487 -0.788 0.000 0.968 76 N HN 0.487 nan 8.380 nan 0.000 0.547 77 T N -0.235 113.864 114.554 -0.757 0.000 2.812 77 T HA 0.715 5.065 4.350 0.001 0.000 0.282 77 T C 0.136 174.731 174.700 -0.174 0.000 0.990 77 T CA -0.384 61.484 62.100 -0.387 0.000 0.960 77 T CB 1.866 70.537 68.868 -0.329 0.000 0.948 77 T HN 0.342 nan 8.240 nan 0.000 0.438 78 A N 3.176 126.002 122.820 0.009 0.000 2.303 78 A HA 0.765 5.086 4.320 0.001 0.000 0.317 78 A C -0.721 176.850 177.584 -0.022 0.000 1.149 78 A CA -0.513 51.616 52.037 0.153 0.000 0.822 78 A CB 0.324 19.544 19.000 0.367 0.000 1.131 78 A HN 0.990 nan 8.150 nan 0.000 0.493 79 H N -0.443 118.757 119.070 0.217 0.000 2.821 79 H HA 0.656 5.212 4.556 0.001 0.000 0.373 79 H C -1.389 173.724 175.328 -0.359 0.000 1.165 79 H CA -0.619 55.430 56.048 0.002 0.000 1.154 79 H CB 1.908 31.624 29.762 -0.077 0.000 1.765 79 H HN 0.526 nan 8.280 nan 0.000 0.549 80 L N 2.676 123.597 121.223 -0.504 0.000 2.385 80 L HA 0.354 4.695 4.340 0.001 0.000 0.273 80 L C -1.172 175.441 176.870 -0.428 0.000 0.990 80 L CA -0.350 54.014 54.840 -0.794 0.000 0.821 80 L CB 1.610 42.794 42.059 -1.458 0.000 1.279 80 L HN 0.759 nan 8.230 nan 0.000 0.412 81 Q N 5.638 125.252 119.800 -0.310 0.000 2.331 81 Q HA 0.759 5.099 4.340 0.001 0.000 0.272 81 Q C -2.237 173.664 176.000 -0.164 0.000 1.062 81 Q CA -0.827 54.850 55.803 -0.210 0.000 0.806 81 Q CB 2.402 31.042 28.738 -0.162 0.000 1.312 81 Q HN 0.700 nan 8.270 nan 0.000 0.431 82 L N 1.984 123.196 121.223 -0.019 0.000 2.513 82 L HA 0.560 4.900 4.340 0.001 0.000 0.261 82 L C -1.044 175.825 176.870 -0.001 0.000 0.945 82 L CA -0.701 54.134 54.840 -0.007 0.000 0.848 82 L CB 2.812 44.870 42.059 -0.002 0.000 1.334 82 L HN 0.676 nan 8.230 nan 0.000 0.407 83 K N 2.360 122.766 120.400 0.010 0.000 2.221 83 K HA 0.449 4.769 4.320 0.001 0.000 0.243 83 K C -1.922 174.690 176.600 0.018 0.000 0.968 83 K CA -1.713 54.577 56.287 0.005 0.000 0.846 83 K CB 1.877 34.378 32.500 0.002 0.000 1.141 83 K HN 0.137 nan 8.250 nan 0.000 0.434 84 P HA -0.232 nan 4.420 nan 0.000 0.216 84 P C 0.924 178.241 177.300 0.028 0.000 1.150 84 P CA 1.420 64.525 63.100 0.009 0.000 0.843 84 P CB 0.138 31.826 31.700 -0.021 0.000 0.787 85 S N -1.978 113.737 115.700 0.025 0.000 2.603 85 S HA -0.074 4.396 4.470 0.001 0.000 0.229 85 S C 1.276 175.923 174.600 0.078 0.000 0.972 85 S CA 0.754 58.975 58.200 0.036 0.000 0.935 85 S CB -0.872 62.338 63.200 0.016 0.000 0.769 85 S HN 0.107 nan 8.310 nan 0.000 0.536 86 D N 1.738 122.200 120.400 0.103 0.000 2.340 86 D HA 0.060 4.700 4.640 0.001 0.000 0.220 86 D C -0.091 176.351 176.300 0.236 0.000 1.039 86 D CA 0.363 54.479 54.000 0.193 0.000 0.866 86 D CB -0.172 40.721 40.800 0.156 0.000 0.913 86 D HN 0.321 nan 8.370 nan 0.000 0.523 87 T N 1.705 116.346 114.554 0.145 0.000 2.758 87 T HA 0.364 4.714 4.350 0.001 0.000 0.281 87 T C 0.248 174.997 174.700 0.082 0.000 0.963 87 T CA 0.147 62.323 62.100 0.127 0.000 1.201 87 T CB 0.379 69.300 68.868 0.089 0.000 0.906 87 T HN 0.147 nan 8.240 nan 0.000 0.528 88 A N 3.470 126.327 122.820 0.062 0.000 2.544 88 A HA 0.647 4.967 4.320 0.001 0.000 0.291 88 A C -1.668 175.799 177.584 -0.195 0.000 1.055 88 A CA -0.951 50.993 52.037 -0.154 0.000 0.651 88 A CB 0.822 19.557 19.000 -0.442 0.000 1.296 88 A HN 0.671 nan 8.150 nan 0.000 0.431 89 L N 0.627 121.687 121.223 -0.273 0.000 2.276 89 L HA 0.740 5.080 4.340 0.001 0.000 0.286 89 L C -1.584 175.026 176.870 -0.433 0.000 1.061 89 L CA -0.021 54.670 54.840 -0.248 0.000 0.807 89 L CB 0.359 42.298 42.059 -0.199 0.000 1.177 89 L HN 0.532 nan 8.230 nan 0.000 0.429 90 Y N 4.731 124.986 120.300 -0.075 0.000 2.341 90 Y HA 0.501 5.051 4.550 0.001 0.000 0.338 90 Y C -0.932 174.974 175.900 0.009 0.000 0.965 90 Y CA -0.211 57.922 58.100 0.055 0.000 1.108 90 Y CB 1.303 39.851 38.460 0.146 0.000 1.180 90 Y HN 0.457 nan 8.280 nan 0.000 0.458 91 Y N 2.068 122.565 120.300 0.327 0.000 2.387 91 Y HA 0.515 5.065 4.550 0.001 0.000 0.336 91 Y C 0.301 176.184 175.900 -0.028 0.000 1.067 91 Y CA -1.389 56.842 58.100 0.218 0.000 1.114 91 Y CB 1.223 39.893 38.460 0.350 0.000 1.208 91 Y HN 0.713 nan 8.280 nan 0.000 0.458 92 c N 0.934 119.414 118.600 -0.200 0.000 2.365 92 c HA 1.014 5.584 4.570 0.001 0.000 0.349 92 c C -0.061 173.712 174.090 -0.528 0.000 1.191 92 c CA -0.783 55.078 56.329 -0.779 0.000 2.114 92 c CB 0.203 41.969 42.510 -1.241 0.000 2.367 92 c HN 1.012 nan 8.230 nan 0.000 0.530 93 A N 2.457 124.861 122.820 -0.693 0.000 2.549 93 A HA 0.783 5.103 4.320 0.001 0.000 0.297 93 A C -0.645 176.787 177.584 -0.253 0.000 1.061 93 A CA -0.658 50.947 52.037 -0.720 0.000 0.690 93 A CB 1.051 19.019 19.000 -1.721 0.000 1.287 93 A HN 1.052 nan 8.150 nan 0.000 0.402 94 R N 1.079 121.515 120.500 -0.106 0.000 2.390 94 R HA 0.454 4.794 4.340 0.001 0.000 0.291 94 R C -1.025 175.327 176.300 0.088 0.000 1.070 94 R CA -0.495 55.606 56.100 0.003 0.000 1.014 94 R CB 0.528 30.738 30.300 -0.149 0.000 1.007 94 R HN 0.664 nan 8.270 nan 0.000 0.466 95 L N 5.105 126.383 121.223 0.090 0.000 2.260 95 L HA 0.446 4.787 4.340 0.001 0.000 0.289 95 L C -0.007 176.862 176.870 -0.002 0.000 1.057 95 L CA 0.742 55.480 54.840 -0.170 0.000 0.811 95 L CB 1.164 43.049 42.059 -0.291 0.000 1.184 95 L HN 0.864 nan 8.230 nan 0.000 0.429 96 G N 1.668 110.417 108.800 -0.085 0.000 3.400 96 G HA2 0.543 4.503 3.960 0.001 0.000 0.167 96 G HA3 0.543 4.503 3.960 0.001 0.000 0.167 96 G C 0.396 175.166 174.900 -0.216 0.000 1.196 96 G CA 0.147 45.239 45.100 -0.014 0.000 1.174 96 G HN 1.189 nan 8.290 nan 0.000 0.681 97 G N -0.431 108.154 108.800 -0.360 0.000 2.475 97 G HA2 -0.161 3.799 3.960 0.001 0.000 0.209 97 G HA3 -0.161 3.799 3.960 0.001 0.000 0.209 97 G C 0.453 174.785 174.900 -0.947 0.000 1.127 97 G CA 0.863 45.366 45.100 -0.996 0.000 0.681 97 G HN 1.555 nan 8.290 nan 0.000 0.517 98 D N -0.507 119.604 120.400 -0.481 0.000 2.811 98 D HA -0.192 4.449 4.640 0.001 0.000 0.231 98 D C 0.958 177.161 176.300 -0.161 0.000 1.157 98 D CA 1.530 55.408 54.000 -0.204 0.000 0.716 98 D CB -1.376 39.389 40.800 -0.059 0.000 1.077 98 D HN 0.606 nan 8.370 nan 0.000 0.428 99 Y N -0.640 119.672 120.300 0.020 0.000 2.133 99 Y HA 0.028 4.579 4.550 0.001 0.000 0.287 99 Y C 1.503 177.406 175.900 0.005 0.000 1.134 99 Y CA 0.365 58.469 58.100 0.007 0.000 1.133 99 Y CB -0.406 38.049 38.460 -0.008 0.000 0.987 99 Y HN 0.022 nan 8.280 nan 0.000 0.502 100 F N 2.919 122.865 119.950 -0.006 0.000 2.495 100 F HA -0.022 4.505 4.527 0.001 0.000 0.370 100 F C 1.181 177.013 175.800 0.055 0.000 1.117 100 F CA -0.424 57.527 58.000 -0.081 0.000 1.060 100 F CB -0.093 38.805 39.000 -0.171 0.000 1.065 100 F HN 0.252 nan 8.300 nan 0.000 0.571 101 D N 1.889 122.338 120.400 0.082 0.000 2.414 101 D HA -0.023 4.617 4.640 0.001 0.000 0.237 101 D C 0.045 176.228 176.300 -0.194 0.000 0.975 101 D CA 0.590 54.550 54.000 -0.067 0.000 0.917 101 D CB -0.351 40.321 40.800 -0.213 0.000 1.061 101 D HN 0.229 nan 8.370 nan 0.000 0.480 102 F N -0.319 119.671 119.950 0.066 0.000 2.458 102 F HA 0.478 5.005 4.527 0.001 0.000 0.336 102 F C -0.612 175.223 175.800 0.059 0.000 1.114 102 F CA -1.032 57.030 58.000 0.104 0.000 0.987 102 F CB 1.378 40.361 39.000 -0.029 0.000 1.130 102 F HN -0.177 nan 8.300 nan 0.000 0.458 103 W N 1.401 122.765 121.300 0.107 0.000 2.761 103 W HA 0.669 5.329 4.660 0.001 0.000 0.340 103 W C 0.336 176.909 176.519 0.090 0.000 1.072 103 W CA -1.255 56.114 57.345 0.040 0.000 1.215 103 W CB 1.383 30.799 29.460 -0.073 0.000 1.420 103 W HN 0.663 nan 8.180 nan 0.000 0.519 104 G N 1.343 110.321 108.800 0.298 0.000 2.651 104 G HA2 0.215 4.176 3.960 0.001 0.000 0.260 104 G HA3 0.215 4.176 3.960 0.001 0.000 0.260 104 G C 0.582 175.709 174.900 0.379 0.000 1.216 104 G CA -0.367 44.887 45.100 0.257 0.000 0.913 104 G HN 0.522 nan 8.290 nan 0.000 0.535 105 Q N -0.139 119.823 119.800 0.270 0.000 2.403 105 Q HA 0.254 4.594 4.340 0.001 0.000 0.203 105 Q C 0.755 176.885 176.000 0.217 0.000 0.932 105 Q CA 0.792 56.755 55.803 0.268 0.000 0.945 105 Q CB -0.288 28.546 28.738 0.160 0.000 1.045 105 Q HN 1.804 nan 8.270 nan 0.000 0.511 106 G N 0.572 109.439 108.800 0.111 0.000 2.777 106 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 106 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 106 G C -0.902 173.965 174.900 -0.056 0.000 1.177 106 G CA -0.237 44.706 45.100 -0.261 0.000 0.775 106 G HN 0.193 nan 8.290 nan 0.000 0.613 107 T N 3.099 117.656 114.554 0.006 0.000 2.791 107 T HA 0.522 4.872 4.350 0.001 0.000 0.288 107 T C 0.198 174.963 174.700 0.108 0.000 0.999 107 T CA -0.594 61.559 62.100 0.089 0.000 0.952 107 T CB 1.400 70.364 68.868 0.159 0.000 0.938 107 T HN 0.562 nan 8.240 nan 0.000 0.444 108 L N 4.557 125.824 121.223 0.072 0.000 2.331 108 L HA 0.463 4.804 4.340 0.001 0.000 0.278 108 L C -0.323 176.628 176.870 0.135 0.000 1.106 108 L CA -0.065 54.827 54.840 0.086 0.000 0.824 108 L CB 0.944 43.033 42.059 0.051 0.000 1.142 108 L HN 0.419 nan 8.230 nan 0.000 0.443 109 V N 3.138 123.168 119.914 0.194 0.000 2.483 109 V HA 0.545 4.666 4.120 0.001 0.000 0.297 109 V C -0.074 176.115 176.094 0.159 0.000 1.027 109 V CA -0.646 61.763 62.300 0.182 0.000 0.855 109 V CB 1.943 33.900 31.823 0.223 0.000 0.995 109 V HN 0.801 nan 8.190 nan 0.000 0.424 110 T N 4.223 118.852 114.554 0.125 0.000 2.807 110 T HA 0.707 5.057 4.350 0.001 0.000 0.279 110 T C -0.546 174.225 174.700 0.119 0.000 0.993 110 T CA -0.492 61.684 62.100 0.126 0.000 0.970 110 T CB 1.786 70.734 68.868 0.133 0.000 0.950 110 T HN 0.381 nan 8.240 nan 0.000 0.441 111 V N 2.289 122.269 119.914 0.109 0.000 2.577 111 V HA 0.739 4.859 4.120 0.001 0.000 0.303 111 V C -0.287 175.847 176.094 0.065 0.000 1.042 111 V CA -0.736 61.613 62.300 0.082 0.000 0.872 111 V CB 1.882 33.742 31.823 0.061 0.000 0.998 111 V HN 0.885 nan 8.190 nan 0.000 0.423 112 S N 2.063 117.793 115.700 0.050 0.000 2.538 112 S HA 0.439 4.909 4.470 0.001 0.000 0.288 112 S C 0.741 175.278 174.600 -0.105 0.000 1.108 112 S CA 0.142 58.322 58.200 -0.034 0.000 0.971 112 S CB 2.073 65.262 63.200 -0.017 0.000 1.041 112 S HN 0.934 nan 8.310 nan 0.000 0.483 113 S N 3.218 118.826 115.700 -0.153 0.000 2.575 113 S HA 0.437 4.907 4.470 0.001 0.000 0.215 113 S C 0.645 175.099 174.600 -0.243 0.000 0.966 113 S CA 0.184 58.290 58.200 -0.156 0.000 0.911 113 S CB -0.423 62.709 63.200 -0.114 0.000 0.780 113 S HN 0.894 nan 8.310 nan 0.000 0.514 114 A N 0.803 123.347 122.820 -0.460 0.000 2.271 114 A HA 0.772 5.092 4.320 0.001 0.000 0.288 114 A C 0.105 177.340 177.584 -0.580 0.000 1.094 114 A CA -0.520 51.160 52.037 -0.596 0.000 0.828 114 A CB 0.861 19.307 19.000 -0.924 0.000 1.091 114 A HN 0.454 nan 8.150 nan 0.000 0.493 115 S N -0.540 114.976 115.700 -0.306 0.000 2.607 115 S HA 0.528 4.999 4.470 0.001 0.000 0.303 115 S C -0.086 174.645 174.600 0.219 0.000 1.086 115 S CA -0.551 57.632 58.200 -0.029 0.000 0.995 115 S CB 1.443 64.642 63.200 -0.001 0.000 1.084 115 S HN 0.750 nan 8.310 nan 0.000 0.507 116 T N 3.051 117.807 114.554 0.336 0.000 2.923 116 T HA 0.116 4.466 4.350 0.001 0.000 0.304 116 T C -0.050 174.821 174.700 0.284 0.000 1.044 116 T CA 0.683 63.010 62.100 0.378 0.000 1.141 116 T CB -0.209 68.808 68.868 0.247 0.000 1.023 116 T HN 0.462 nan 8.240 nan 0.000 0.533 117 K N 1.454 122.050 120.400 0.328 0.000 2.579 117 K HA 0.410 4.731 4.320 0.001 0.000 0.257 117 K C -0.246 176.439 176.600 0.142 0.000 0.950 117 K CA -0.563 55.847 56.287 0.205 0.000 0.862 117 K CB 1.421 34.018 32.500 0.161 0.000 1.317 117 K HN 0.774 nan 8.250 nan 0.000 0.436 118 G N 3.696 112.560 108.800 0.106 0.000 2.507 118 G HA2 0.471 4.432 3.960 0.001 0.000 0.271 118 G HA3 0.471 4.432 3.960 0.001 0.000 0.271 118 G C -2.475 172.416 174.900 -0.015 0.000 1.189 118 G CA -0.958 44.152 45.100 0.016 0.000 0.859 118 G HN 0.349 nan 8.290 nan 0.000 0.542 119 P HA 0.282 nan 4.420 nan 0.000 0.278 119 P C -0.353 176.916 177.300 -0.052 0.000 1.258 119 P CA -0.421 62.681 63.100 0.004 0.000 0.811 119 P CB 1.488 33.173 31.700 -0.025 0.000 1.063 120 S N -0.284 115.381 115.700 -0.058 0.000 2.541 120 S HA 0.433 4.903 4.470 0.001 0.000 0.283 120 S C -0.223 174.163 174.600 -0.358 0.000 1.196 120 S CA -0.557 57.489 58.200 -0.257 0.000 1.062 120 S CB 0.635 63.669 63.200 -0.276 0.000 1.009 120 S HN 0.188 nan 8.310 nan 0.000 0.502 121 V N 3.993 123.597 119.914 -0.517 0.000 2.495 121 V HA 0.584 4.705 4.120 0.001 0.000 0.298 121 V C -1.159 174.602 176.094 -0.554 0.000 1.031 121 V CA -0.573 61.503 62.300 -0.374 0.000 0.871 121 V CB 0.996 32.690 31.823 -0.215 0.000 0.988 121 V HN 0.746 nan 8.190 nan 0.000 0.432 122 F N 5.184 125.141 119.950 0.012 0.000 2.546 122 F HA 0.660 5.187 4.527 0.000 0.000 0.320 122 F C -2.266 173.552 175.800 0.030 0.000 1.076 122 F CA -2.608 55.404 58.000 0.019 0.000 0.928 122 F CB 2.332 41.345 39.000 0.022 0.000 1.189 122 F HN 0.283 nan 8.300 nan 0.000 0.465 123 P HA 0.279 nan 4.420 nan 0.000 0.279 123 P C -1.065 176.332 177.300 0.162 0.000 1.239 123 P CA -0.182 63.018 63.100 0.167 0.000 0.789 123 P CB 1.250 33.035 31.700 0.142 0.000 0.933 124 L N 2.324 123.640 121.223 0.155 0.000 2.301 124 L HA 0.513 4.853 4.340 0.001 0.000 0.278 124 L C 0.789 177.717 176.870 0.097 0.000 1.022 124 L CA -0.866 54.041 54.840 0.111 0.000 0.854 124 L CB 1.083 43.204 42.059 0.103 0.000 1.226 124 L HN 0.370 nan 8.230 nan 0.000 0.429 125 A N 4.929 127.793 122.820 0.074 0.000 2.371 125 A HA 0.573 4.894 4.320 0.001 0.000 0.257 125 A C -2.237 175.370 177.584 0.038 0.000 1.089 125 A CA -1.281 50.796 52.037 0.066 0.000 0.794 125 A CB -0.192 18.844 19.000 0.060 0.000 1.029 125 A HN 0.453 nan 8.150 nan 0.000 0.488 126 P HA 0.042 nan 4.420 nan 0.000 0.255 126 P C -0.494 176.812 177.300 0.011 0.000 1.173 126 P CA 0.612 63.716 63.100 0.008 0.000 0.780 126 P CB 0.076 31.785 31.700 0.015 0.000 0.758 127 S N 2.669 118.370 115.700 0.002 0.000 2.528 127 S HA 0.335 4.805 4.470 0.001 0.000 0.277 127 S C 0.256 174.857 174.600 0.001 0.000 1.297 127 S CA -0.294 57.907 58.200 0.002 0.000 1.052 127 S CB 0.238 63.435 63.200 -0.004 0.000 0.917 127 S HN 0.662 nan 8.310 nan 0.000 0.492 128 S N 1.528 117.231 115.700 0.004 0.000 3.662 128 S HA -0.125 4.346 4.470 0.001 0.000 0.787 128 S C -0.340 174.266 174.600 0.010 0.000 1.315 128 S CA -0.107 58.096 58.200 0.006 0.000 1.186 128 S CB -0.101 63.100 63.200 0.002 0.000 0.500 128 S HN 0.806 nan 8.310 nan 0.000 0.528 129 K N 1.258 121.665 120.400 0.012 0.000 2.972 129 K HA 0.452 4.773 4.320 0.001 0.000 0.187 129 K C -0.843 175.767 176.600 0.016 0.000 1.122 129 K CA 0.102 56.399 56.287 0.017 0.000 1.080 129 K CB 0.559 33.072 32.500 0.021 0.000 0.720 129 K HN 0.565 nan 8.250 nan 0.000 0.429 134 S N -1.207 114.494 115.700 0.002 0.000 2.650 134 S HA 0.434 4.904 4.470 0.001 0.000 0.240 134 S C 1.060 175.661 174.600 0.000 0.000 1.007 134 S CA 0.332 58.533 58.200 0.002 0.000 0.984 134 S CB -0.506 62.695 63.200 0.002 0.000 0.910 134 S HN 1.308 nan 8.310 nan 0.000 0.509 135 G N -0.198 108.601 108.800 -0.001 0.000 4.433 135 G HA2 0.503 4.463 3.960 0.001 0.000 0.304 135 G HA3 0.503 4.463 3.960 0.001 0.000 0.304 135 G C 0.994 175.891 174.900 -0.004 0.000 1.254 135 G CA 0.072 45.171 45.100 -0.002 0.000 0.999 135 G HN 0.843 nan 8.290 nan 0.000 0.576 136 G N 0.733 109.531 108.800 -0.003 0.000 5.266 136 G HA2 -0.270 3.690 3.960 0.001 0.000 0.262 136 G HA3 -0.270 3.690 3.960 0.001 0.000 0.262 136 G C 0.886 175.782 174.900 -0.008 0.000 1.359 136 G CA 1.276 46.373 45.100 -0.004 0.000 0.955 136 G HN 1.690 nan 8.290 nan 0.000 0.754 137 T N -1.667 112.878 114.554 -0.014 0.000 2.942 137 T HA 0.902 5.253 4.350 0.001 0.000 0.289 137 T C -0.262 174.419 174.700 -0.031 0.000 1.044 137 T CA 0.559 62.644 62.100 -0.025 0.000 1.023 137 T CB 2.181 71.029 68.868 -0.034 0.000 1.123 137 T HN 2.081 nan 8.240 nan 0.000 0.512 138 A N 0.601 123.391 122.820 -0.050 0.000 2.386 138 A HA 0.892 5.213 4.320 0.001 0.000 0.311 138 A C -0.168 177.357 177.584 -0.098 0.000 1.068 138 A CA -0.864 51.139 52.037 -0.058 0.000 0.743 138 A CB 1.191 20.163 19.000 -0.046 0.000 1.258 138 A HN 1.484 nan 8.150 nan 0.000 0.429 139 A N 1.405 124.176 122.820 -0.082 0.000 2.317 139 A HA 0.799 5.119 4.320 0.001 0.000 0.327 139 A C -0.473 177.052 177.584 -0.099 0.000 1.178 139 A CA -0.374 51.602 52.037 -0.102 0.000 0.817 139 A CB 0.243 19.209 19.000 -0.057 0.000 1.189 139 A HN 1.935 nan 8.150 nan 0.000 0.489 140 L N -0.252 120.884 121.223 -0.145 0.000 2.491 140 L HA 1.088 5.428 4.340 0.001 0.000 0.254 140 L C -0.007 176.842 176.870 -0.035 0.000 1.048 140 L CA -0.188 54.603 54.840 -0.081 0.000 0.855 140 L CB 1.533 43.524 42.059 -0.113 0.000 1.466 140 L HN 1.205 nan 8.230 nan 0.000 0.409 141 G N -1.339 107.565 108.800 0.173 0.000 2.489 141 G HA2 0.569 4.529 3.960 0.001 0.000 0.305 141 G HA3 0.569 4.529 3.960 0.001 0.000 0.305 141 G C -2.074 173.087 174.900 0.434 0.000 1.311 141 G CA -0.455 44.880 45.100 0.392 0.000 0.813 141 G HN 0.798 nan 8.290 nan 0.000 0.480 142 c N -0.272 118.543 118.600 0.358 0.000 2.482 142 c HA 0.665 5.235 4.570 0.001 0.000 0.317 142 c C -0.302 173.877 174.090 0.148 0.000 1.197 142 c CA -0.593 55.834 56.329 0.164 0.000 1.432 142 c CB 0.624 43.120 42.510 -0.024 0.000 2.062 142 c HN 0.798 nan 8.230 nan 0.000 0.471 143 L N 4.753 126.067 121.223 0.152 0.000 2.265 143 L HA 0.624 4.964 4.340 0.001 0.000 0.288 143 L C -0.482 176.480 176.870 0.154 0.000 1.058 143 L CA 0.375 55.314 54.840 0.165 0.000 0.809 143 L CB 0.859 43.041 42.059 0.205 0.000 1.179 143 L HN 0.515 nan 8.230 nan 0.000 0.429 144 V N 6.230 126.228 119.914 0.141 0.000 2.294 144 V HA 0.386 4.506 4.120 0.001 0.000 0.272 144 V C 0.126 176.361 176.094 0.235 0.000 1.027 144 V CA -0.618 61.754 62.300 0.120 0.000 0.823 144 V CB 0.705 32.569 31.823 0.068 0.000 1.030 144 V HN 0.734 nan 8.190 nan 0.000 0.457 145 K N 3.277 123.803 120.400 0.210 0.000 2.206 145 K HA 0.381 4.701 4.320 0.001 0.000 0.264 145 K C -0.674 176.050 176.600 0.207 0.000 0.967 145 K CA -0.491 55.932 56.287 0.226 0.000 0.844 145 K CB 0.873 33.547 32.500 0.291 0.000 1.099 145 K HN 0.647 nan 8.250 nan 0.000 0.441 146 D N 2.546 123.031 120.400 0.142 0.000 2.848 146 D HA -0.215 4.425 4.640 0.001 0.000 0.245 146 D C -1.207 175.163 176.300 0.116 0.000 1.122 146 D CA 1.175 55.218 54.000 0.072 0.000 0.769 146 D CB -1.217 39.628 40.800 0.076 0.000 1.025 146 D HN 0.506 nan 8.370 nan 0.000 0.423 147 Y N -1.332 118.993 120.300 0.043 0.000 2.598 147 Y HA 0.817 5.367 4.550 0.001 0.000 0.340 147 Y C -0.956 175.069 175.900 0.209 0.000 1.038 147 Y CA -1.677 56.396 58.100 -0.045 0.000 1.100 147 Y CB 1.591 39.830 38.460 -0.368 0.000 1.281 147 Y HN -0.019 nan 8.280 nan 0.000 0.488 148 F N 3.002 123.062 119.950 0.184 0.000 2.635 148 F HA 0.661 5.189 4.527 0.000 0.000 0.314 148 F C -3.020 173.039 175.800 0.432 0.000 1.119 148 F CA -2.282 55.904 58.000 0.310 0.000 1.000 148 F CB 2.339 41.445 39.000 0.178 0.000 1.278 148 F HN 0.429 nan 8.300 nan 0.000 0.446 149 P HA 0.202 nan 4.420 nan 0.000 0.297 149 P C -0.827 176.429 177.300 -0.073 0.000 1.307 149 P CA -0.247 62.382 63.100 -0.785 0.000 0.773 149 P CB 0.811 31.986 31.700 -0.875 0.000 1.265 150 E N 0.315 120.311 120.200 -0.340 0.000 2.438 150 E HA 0.091 4.441 4.350 0.001 0.000 0.261 150 E C -1.729 174.805 176.600 -0.109 0.000 1.103 150 E CA -0.482 55.787 56.400 -0.217 0.000 0.959 150 E CB -0.554 28.896 29.700 -0.417 0.000 0.958 150 E HN 0.437 nan 8.360 nan 0.000 0.447 151 P HA 0.355 nan 4.420 nan 0.000 0.288 151 P C -0.875 176.407 177.300 -0.029 0.000 1.297 151 P CA -0.638 62.439 63.100 -0.038 0.000 0.864 151 P CB 1.269 32.932 31.700 -0.061 0.000 1.237 152 V N 0.275 120.128 119.914 -0.101 0.000 2.680 152 V HA 0.516 4.636 4.120 0.001 0.000 0.309 152 V C 0.190 176.221 176.094 -0.105 0.000 1.052 152 V CA -0.350 61.839 62.300 -0.186 0.000 0.908 152 V CB 2.017 33.545 31.823 -0.492 0.000 1.001 152 V HN 0.852 nan 8.190 nan 0.000 0.431 153 T N 1.875 116.373 114.554 -0.094 0.000 2.823 153 T HA 0.862 5.212 4.350 0.001 0.000 0.279 153 T C -0.636 174.020 174.700 -0.073 0.000 0.998 153 T CA -0.572 61.492 62.100 -0.060 0.000 0.994 153 T CB 1.681 70.519 68.868 -0.049 0.000 0.960 153 T HN 0.350 nan 8.240 nan 0.000 0.448 163 S N -0.321 115.415 115.700 0.060 0.000 3.635 163 S HA -0.142 4.328 4.470 0.001 0.000 0.328 163 S C 1.280 175.908 174.600 0.048 0.000 1.135 163 S CA 1.687 59.906 58.200 0.031 0.000 0.942 163 S CB -1.510 61.701 63.200 0.018 0.000 0.930 163 S HN 1.123 nan 8.310 nan 0.000 0.512 164 G N -0.291 108.558 108.800 0.082 0.000 2.199 164 G HA2 -0.159 3.801 3.960 0.001 0.000 0.254 164 G HA3 -0.159 3.801 3.960 0.001 0.000 0.254 164 G C 0.956 175.906 174.900 0.083 0.000 0.982 164 G CA 0.946 46.095 45.100 0.082 0.000 0.632 164 G HN 1.748 nan 8.290 nan 0.000 0.529 165 A N -0.840 122.032 122.820 0.086 0.000 1.972 165 A HA 0.447 4.767 4.320 0.001 0.000 0.219 165 A C 1.316 178.959 177.584 0.099 0.000 1.169 165 A CA 1.768 53.851 52.037 0.078 0.000 0.635 165 A CB -0.004 19.037 19.000 0.067 0.000 0.810 165 A HN 1.286 nan 8.150 nan 0.000 0.446 166 L N 1.087 122.402 121.223 0.152 0.000 2.283 166 L HA 0.403 4.744 4.340 0.001 0.000 0.281 166 L C 1.093 178.044 176.870 0.136 0.000 1.033 166 L CA 0.809 55.741 54.840 0.154 0.000 0.848 166 L CB 1.062 43.258 42.059 0.227 0.000 1.226 166 L HN 0.316 nan 8.230 nan 0.000 0.429 167 T N -1.199 113.401 114.554 0.076 0.000 2.999 167 T HA 0.211 4.561 4.350 0.001 0.000 0.247 167 T C 0.854 175.561 174.700 0.011 0.000 1.012 167 T CA 0.074 62.208 62.100 0.056 0.000 1.048 167 T CB -0.056 68.839 68.868 0.046 0.000 1.020 167 T HN 0.412 nan 8.240 nan 0.000 0.478 168 S N 1.381 117.078 115.700 -0.004 0.000 2.549 168 S HA 0.561 5.031 4.470 0.001 0.000 0.279 168 S C 0.860 175.423 174.600 -0.062 0.000 1.321 168 S CA 0.413 58.597 58.200 -0.027 0.000 1.054 168 S CB 0.026 63.215 63.200 -0.019 0.000 0.899 168 S HN 1.166 nan 8.310 nan 0.000 0.497 172 H N 2.238 121.315 119.070 0.011 0.000 2.970 172 H HA 0.599 5.155 4.556 0.000 0.000 0.315 172 H C -0.727 174.661 175.328 0.101 0.000 0.992 172 H CA -0.257 55.771 56.048 -0.033 0.000 1.363 172 H CB 1.777 31.468 29.762 -0.118 0.000 1.532 172 H HN 0.648 nan 8.280 nan 0.000 0.514 173 T N 6.401 121.173 114.554 0.364 0.000 2.744 173 T HA 0.269 4.619 4.350 0.001 0.000 0.291 173 T C 0.118 174.976 174.700 0.263 0.000 0.957 173 T CA -0.260 62.037 62.100 0.327 0.000 1.002 173 T CB -0.051 68.960 68.868 0.238 0.000 0.919 173 T HN 0.215 nan 8.240 nan 0.000 0.468 174 F N 3.705 123.716 119.950 0.102 0.000 2.371 174 F HA 0.401 4.928 4.527 0.000 0.000 0.329 174 F C -1.656 174.200 175.800 0.093 0.000 1.107 174 F CA -2.372 55.651 58.000 0.038 0.000 1.137 174 F CB 0.164 39.123 39.000 -0.069 0.000 1.214 174 F HN 0.354 nan 8.300 nan 0.000 0.536 175 P HA 0.110 nan 4.420 nan 0.000 0.264 175 P C -0.890 176.538 177.300 0.213 0.000 1.183 175 P CA -0.161 63.053 63.100 0.190 0.000 0.763 175 P CB 0.317 32.109 31.700 0.154 0.000 0.807 176 A N 3.299 126.242 122.820 0.204 0.000 2.483 176 A HA 0.210 4.530 4.320 0.001 0.000 0.238 176 A C 0.179 177.893 177.584 0.216 0.000 1.070 176 A CA -0.201 51.977 52.037 0.236 0.000 0.770 176 A CB 0.082 19.250 19.000 0.280 0.000 1.008 176 A HN 0.459 nan 8.150 nan 0.000 0.497 177 V N 3.021 123.036 119.914 0.168 0.000 2.567 177 V HA 0.488 4.608 4.120 0.001 0.000 0.289 177 V C -0.490 175.648 176.094 0.074 0.000 1.049 177 V CA -0.680 61.684 62.300 0.105 0.000 0.969 177 V CB 1.348 33.200 31.823 0.048 0.000 0.995 177 V HN 0.854 nan 8.190 nan 0.000 0.471 178 L N 6.818 128.034 121.223 -0.011 0.000 2.262 178 L HA 0.501 4.841 4.340 0.001 0.000 0.288 178 L C 0.101 176.865 176.870 -0.178 0.000 1.035 178 L CA 0.276 54.961 54.840 -0.259 0.000 0.820 178 L CB 1.174 43.084 42.059 -0.248 0.000 1.204 178 L HN 0.799 nan 8.230 nan 0.000 0.424 179 Q N 2.026 121.710 119.800 -0.195 0.000 2.317 179 Q HA 0.474 4.814 4.340 0.001 0.000 0.229 179 Q C 0.533 176.459 176.000 -0.124 0.000 0.984 179 Q CA -0.411 55.319 55.803 -0.122 0.000 0.911 179 Q CB 0.762 29.440 28.738 -0.100 0.000 1.217 179 Q HN 0.809 nan 8.270 nan 0.000 0.501 183 G N 1.627 110.315 108.800 -0.187 0.000 2.195 183 G HA2 -0.158 3.803 3.960 0.001 0.000 0.224 183 G HA3 -0.158 3.803 3.960 0.001 0.000 0.224 183 G C -0.136 174.593 174.900 -0.285 0.000 0.990 183 G CA 0.079 45.029 45.100 -0.249 0.000 0.639 183 G HN 0.695 nan 8.290 nan 0.000 0.514 184 L N 0.453 121.538 121.223 -0.230 0.000 2.357 184 L HA 0.648 4.988 4.340 0.001 0.000 0.273 184 L C 0.472 177.149 176.870 -0.322 0.000 1.080 184 L CA -1.257 53.481 54.840 -0.170 0.000 0.803 184 L CB 0.751 42.760 42.059 -0.082 0.000 1.174 184 L HN 0.102 nan 8.230 nan 0.000 0.443 185 Y N 0.305 120.388 120.300 -0.362 0.000 2.376 185 Y HA 0.386 4.936 4.550 0.000 0.000 0.325 185 Y C 0.437 176.034 175.900 -0.504 0.000 1.199 185 Y CA -0.159 57.638 58.100 -0.506 0.000 1.206 185 Y CB 1.853 39.815 38.460 -0.830 0.000 1.229 185 Y HN 0.469 nan 8.280 nan 0.000 0.480 186 S N 2.493 118.176 115.700 -0.027 0.000 2.549 186 S HA 0.762 5.232 4.470 0.001 0.000 0.280 186 S C -1.537 173.196 174.600 0.222 0.000 1.109 186 S CA -0.746 57.529 58.200 0.125 0.000 0.905 186 S CB 1.518 64.773 63.200 0.093 0.000 1.081 186 S HN 0.502 nan 8.310 nan 0.000 0.477 187 L N -0.474 120.928 121.223 0.299 0.000 2.341 187 L HA 0.981 5.322 4.340 0.001 0.000 0.254 187 L C -0.634 176.345 176.870 0.182 0.000 1.040 187 L CA -0.563 54.421 54.840 0.239 0.000 0.837 187 L CB 1.398 43.625 42.059 0.281 0.000 1.425 187 L HN 0.468 nan 8.230 nan 0.000 0.414 188 S N -0.178 115.620 115.700 0.164 0.000 2.548 188 S HA 0.786 5.257 4.470 0.001 0.000 0.286 188 S C -1.009 173.742 174.600 0.252 0.000 1.098 188 S CA -0.622 57.665 58.200 0.146 0.000 0.930 188 S CB 1.682 64.894 63.200 0.020 0.000 1.070 188 S HN 0.853 nan 8.310 nan 0.000 0.480 189 S N 1.545 117.416 115.700 0.285 0.000 2.502 189 S HA 0.733 5.204 4.470 0.001 0.000 0.304 189 S C -1.051 173.813 174.600 0.440 0.000 1.097 189 S CA -0.531 57.916 58.200 0.413 0.000 1.045 189 S CB 1.143 64.619 63.200 0.461 0.000 1.019 189 S HN 0.585 nan 8.310 nan 0.000 0.481 190 V N 5.355 125.475 119.914 0.344 0.000 2.769 190 V HA 0.870 4.991 4.120 0.001 0.000 0.312 190 V C -0.940 175.113 176.094 -0.068 0.000 1.061 190 V CA -0.449 61.939 62.300 0.148 0.000 0.931 190 V CB 1.945 33.844 31.823 0.127 0.000 1.010 190 V HN 0.735 nan 8.190 nan 0.000 0.433 191 V N 5.446 125.135 119.914 -0.375 0.000 2.588 191 V HA 0.637 4.758 4.120 0.001 0.000 0.304 191 V C -0.065 175.800 176.094 -0.382 0.000 1.042 191 V CA -0.050 61.933 62.300 -0.529 0.000 0.877 191 V CB 2.544 33.713 31.823 -1.091 0.000 0.996 191 V HN 1.041 nan 8.190 nan 0.000 0.425 192 T N 6.579 120.984 114.554 -0.248 0.000 2.767 192 T HA 0.625 4.975 4.350 0.001 0.000 0.288 192 T C -0.341 174.239 174.700 -0.200 0.000 0.963 192 T CA -0.158 61.831 62.100 -0.184 0.000 1.019 192 T CB 1.102 69.913 68.868 -0.095 0.000 0.923 192 T HN 1.027 nan 8.240 nan 0.000 0.468 193 V N 1.670 121.463 119.914 -0.201 0.000 3.040 193 V HA 0.758 4.879 4.120 0.001 0.000 0.312 193 V C -3.061 172.992 176.094 -0.068 0.000 1.115 193 V CA -3.466 58.740 62.300 -0.156 0.000 0.998 193 V CB 1.672 33.324 31.823 -0.284 0.000 1.042 193 V HN 0.449 nan 8.190 nan 0.000 0.433 194 P HA 0.231 nan 4.420 nan 0.000 0.267 194 P C 0.909 178.219 177.300 0.017 0.000 1.209 194 P CA 0.400 63.503 63.100 0.005 0.000 0.763 194 P CB 0.982 32.696 31.700 0.023 0.000 0.816 195 S N 2.463 118.166 115.700 0.006 0.000 2.380 195 S HA -0.205 4.266 4.470 0.001 0.000 0.229 195 S C 1.936 176.555 174.600 0.031 0.000 1.043 195 S CA 2.169 60.377 58.200 0.014 0.000 1.038 195 S CB -0.794 62.410 63.200 0.007 0.000 0.872 195 S HN 0.708 nan 8.310 nan 0.000 0.456 196 S N 1.589 117.306 115.700 0.029 0.000 2.419 196 S HA -0.115 4.355 4.470 0.001 0.000 0.235 196 S C 1.788 176.415 174.600 0.046 0.000 1.019 196 S CA 1.350 59.569 58.200 0.032 0.000 0.982 196 S CB -0.621 62.593 63.200 0.024 0.000 0.789 196 S HN 0.627 nan 8.310 nan 0.000 0.490 197 S N 0.983 116.724 115.700 0.069 0.000 2.603 197 S HA 0.205 4.675 4.470 0.001 0.000 0.220 197 S C 1.448 176.125 174.600 0.128 0.000 0.967 197 S CA -0.141 58.115 58.200 0.093 0.000 0.920 197 S CB -0.475 62.806 63.200 0.134 0.000 0.773 197 S HN 0.304 nan 8.310 nan 0.000 0.529 198 L N 1.872 123.174 121.223 0.132 0.000 2.362 198 L HA 0.197 4.537 4.340 0.001 0.000 0.219 198 L C 2.354 179.267 176.870 0.072 0.000 1.134 198 L CA 1.239 56.159 54.840 0.134 0.000 0.807 198 L CB -1.705 40.416 42.059 0.105 0.000 0.927 198 L HN 0.572 nan 8.230 nan 0.000 0.447 199 G N -2.063 106.766 108.800 0.048 0.000 2.985 199 G HA2 0.076 4.037 3.960 0.001 0.000 0.209 199 G HA3 0.076 4.037 3.960 0.001 0.000 0.209 199 G C 0.626 175.533 174.900 0.011 0.000 1.165 199 G CA 0.325 45.441 45.100 0.027 0.000 0.776 199 G HN 0.357 nan 8.290 nan 0.000 0.541 206 Y N 2.031 122.411 120.300 0.133 0.000 2.331 206 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 206 Y C 0.024 176.078 175.900 0.257 0.000 0.960 206 Y CA -1.232 57.012 58.100 0.240 0.000 1.130 206 Y CB 1.247 39.861 38.460 0.257 0.000 1.164 206 Y HN 0.463 nan 8.280 nan 0.000 0.458 207 I N 4.074 124.870 120.570 0.376 0.000 2.468 207 I HA 0.297 4.467 4.170 0.001 0.000 0.284 207 I C -0.622 175.433 176.117 -0.104 0.000 1.038 207 I CA -0.854 60.515 61.300 0.115 0.000 1.083 207 I CB 1.121 39.149 38.000 0.048 0.000 1.223 207 I HN 0.678 nan 8.210 nan 0.000 0.443 208 c N 3.183 121.468 118.600 -0.526 0.000 2.435 208 c HA 0.533 5.103 4.570 0.001 0.000 0.375 208 c C 0.031 173.820 174.090 -0.502 0.000 1.281 208 c CA -0.697 54.994 56.329 -1.063 0.000 1.963 208 c CB -0.825 40.776 42.510 -1.514 0.000 2.490 208 c HN 0.781 nan 8.230 nan 0.000 0.557 209 N N 2.207 120.659 118.700 -0.412 0.000 2.444 209 N HA 0.575 5.316 4.740 0.001 0.000 0.262 209 N C -1.035 174.347 175.510 -0.214 0.000 0.974 209 N CA -0.477 52.434 53.050 -0.230 0.000 0.933 209 N CB 1.754 40.155 38.487 -0.143 0.000 1.137 209 N HN 0.648 nan 8.380 nan 0.000 0.498 210 V N 2.145 121.952 119.914 -0.178 0.000 2.417 210 V HA 0.386 4.507 4.120 0.001 0.000 0.291 210 V C -0.364 175.660 176.094 -0.116 0.000 1.024 210 V CA -0.802 61.404 62.300 -0.157 0.000 0.861 210 V CB 1.379 33.102 31.823 -0.166 0.000 0.985 210 V HN 0.702 nan 8.190 nan 0.000 0.436 211 N N 1.699 120.338 118.700 -0.102 0.000 2.442 211 N HA 0.316 5.057 4.740 0.001 0.000 0.274 211 N C -0.903 174.573 175.510 -0.058 0.000 1.002 211 N CA -0.534 52.473 53.050 -0.073 0.000 0.910 211 N CB 0.895 39.340 38.487 -0.070 0.000 1.244 211 N HN 0.845 nan 8.380 nan 0.000 0.492 212 H N 4.121 123.098 119.070 -0.154 0.000 2.685 212 H HA 0.193 4.750 4.556 0.001 0.000 0.286 212 H C 0.243 175.515 175.328 -0.093 0.000 1.102 212 H CA -0.426 55.527 56.048 -0.159 0.000 1.254 212 H CB 0.812 30.469 29.762 -0.175 0.000 1.397 212 H HN 0.514 nan 8.280 nan 0.000 0.473 213 K N 4.026 124.226 120.400 -0.334 0.000 2.103 213 K HA -0.005 4.316 4.320 0.001 0.000 0.204 213 K C -1.017 175.406 176.600 -0.295 0.000 1.052 213 K CA 0.420 56.560 56.287 -0.245 0.000 0.945 213 K CB -0.846 31.547 32.500 -0.179 0.000 0.722 213 K HN 0.554 nan 8.250 nan 0.000 0.443 214 P HA -0.094 nan 4.420 nan 0.000 0.219 214 P C 1.028 178.242 177.300 -0.144 0.000 1.146 214 P CA 1.346 64.250 63.100 -0.326 0.000 0.808 214 P CB 0.025 31.489 31.700 -0.394 0.000 0.779 215 S N -2.579 113.064 115.700 -0.095 0.000 2.540 215 S HA 0.072 4.543 4.470 0.001 0.000 0.218 215 S C 0.731 175.356 174.600 0.043 0.000 0.977 215 S CA -0.199 58.062 58.200 0.102 0.000 0.918 215 S CB -1.206 62.180 63.200 0.310 0.000 0.806 215 S HN 0.215 nan 8.310 nan 0.000 0.496 216 N N 0.741 119.427 118.700 -0.022 0.000 2.714 216 N HA -0.151 4.589 4.740 0.001 0.000 0.253 216 N C -1.381 174.129 175.510 -0.001 0.000 1.024 216 N CA 0.722 53.759 53.050 -0.022 0.000 0.726 216 N CB -1.088 37.389 38.487 -0.017 0.000 0.908 216 N HN 0.415 nan 8.380 nan 0.000 0.542 217 T N 1.879 116.441 114.554 0.014 0.000 2.809 217 T HA 0.369 4.719 4.350 0.001 0.000 0.284 217 T C -0.613 174.080 174.700 -0.011 0.000 0.992 217 T CA -0.446 61.665 62.100 0.018 0.000 0.957 217 T CB 1.409 70.315 68.868 0.065 0.000 0.942 217 T HN 0.150 nan 8.240 nan 0.000 0.439 218 K N 2.551 122.933 120.400 -0.031 0.000 2.502 218 K HA 0.711 5.031 4.320 0.001 0.000 0.254 218 K C -1.274 175.292 176.600 -0.058 0.000 0.947 218 K CA -0.769 55.489 56.287 -0.048 0.000 0.834 218 K CB 2.313 34.788 32.500 -0.042 0.000 1.112 218 K HN 0.278 nan 8.250 nan 0.000 0.427 219 V N 2.210 122.076 119.914 -0.079 0.000 2.709 219 V HA 0.325 4.446 4.120 0.001 0.000 0.308 219 V C -1.060 174.971 176.094 -0.106 0.000 1.062 219 V CA -0.954 61.292 62.300 -0.091 0.000 0.901 219 V CB 2.183 33.938 31.823 -0.113 0.000 1.003 219 V HN 0.722 nan 8.190 nan 0.000 0.425 220 D N 3.396 123.740 120.400 -0.093 0.000 2.440 220 D HA 0.417 5.057 4.640 0.001 0.000 0.239 220 D C -0.587 175.660 176.300 -0.088 0.000 1.084 220 D CA -0.565 53.376 54.000 -0.097 0.000 0.843 220 D CB 2.454 43.214 40.800 -0.067 0.000 1.097 220 D HN 0.349 nan 8.370 nan 0.000 0.531 221 K N 2.118 122.450 120.400 -0.113 0.000 2.307 221 K HA 0.248 4.569 4.320 0.001 0.000 0.263 221 K C -0.203 176.378 176.600 -0.031 0.000 0.973 221 K CA -0.691 55.551 56.287 -0.076 0.000 0.846 221 K CB 1.505 33.947 32.500 -0.096 0.000 1.100 221 K HN 0.138 nan 8.250 nan 0.000 0.438 226 E N 5.276 125.569 120.200 0.155 0.000 2.367 226 E HA 0.771 5.121 4.350 0.001 0.000 0.273 226 E C -3.022 173.639 176.600 0.101 0.000 0.903 226 E CA -2.147 54.334 56.400 0.135 0.000 0.764 226 E CB 3.041 32.803 29.700 0.103 0.000 1.252 226 E HN 0.400 nan 8.360 nan 0.000 0.446 227 P HA 0.026 nan 4.420 nan 0.000 0.269 227 P C -0.851 176.481 177.300 0.052 0.000 1.215 227 P CA -0.149 62.991 63.100 0.065 0.000 0.780 227 P CB 0.683 32.418 31.700 0.059 0.000 0.898 228 K N 0.265 120.691 120.400 0.042 0.000 2.179 228 K HA 0.728 5.048 4.320 0.001 0.000 0.238 228 K C 0.207 176.824 176.600 0.028 0.000 1.033 228 K CA -0.818 55.490 56.287 0.035 0.000 0.926 228 K CB 0.455 32.974 32.500 0.030 0.000 1.151 228 K HN 0.395 nan 8.250 nan 0.000 0.492 229 S N 0.000 115.714 115.700 0.024 0.000 2.498 229 S HA 0.000 4.470 4.470 0.001 0.000 0.327 229 S CA 0.000 58.212 58.200 0.020 0.000 1.107 229 S CB 0.000 63.213 63.200 0.021 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517