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 2z9s_1_J DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.631 174.600 0.052 0.000 1.055 3 S CA 0.000 58.262 58.200 0.104 0.000 1.107 3 S CB 0.000 63.315 63.200 0.192 0.000 0.593 4 G N 4.017 112.829 108.800 0.020 0.000 2.531 4 G HA2 -0.312 3.649 3.960 0.001 0.000 0.274 4 G HA3 -0.312 3.649 3.960 0.001 0.000 0.274 4 G C 0.353 175.217 174.900 -0.061 0.000 1.159 4 G CA 0.452 45.542 45.100 -0.017 0.000 0.969 4 G HN 0.923 nan 8.290 nan 0.000 0.554 5 N N 1.948 120.581 118.700 -0.111 0.000 2.280 5 N HA 0.387 5.128 4.740 0.001 0.000 0.192 5 N C 0.870 176.262 175.510 -0.197 0.000 1.109 5 N CA 0.882 53.848 53.050 -0.139 0.000 0.855 5 N CB 0.444 38.855 38.487 -0.127 0.000 0.974 5 N HN 0.972 nan 8.380 nan 0.000 0.482 6 A N 1.311 123.985 122.820 -0.243 0.000 2.347 6 A HA 0.336 4.657 4.320 0.001 0.000 0.287 6 A C 0.036 177.578 177.584 -0.070 0.000 1.199 6 A CA -0.013 51.868 52.037 -0.260 0.000 0.851 6 A CB 0.207 18.963 19.000 -0.407 0.000 1.118 6 A HN 0.026 nan 8.150 nan 0.000 0.525 7 K N 3.253 123.635 120.400 -0.031 0.000 2.397 7 K HA 0.428 4.749 4.320 0.001 0.000 0.253 7 K C -0.712 175.971 176.600 0.139 0.000 0.932 7 K CA -0.828 55.486 56.287 0.046 0.000 0.795 7 K CB 1.980 34.457 32.500 -0.039 0.000 1.159 7 K HN 0.551 nan 8.250 nan 0.000 0.424 8 I N 2.442 123.097 120.570 0.141 0.000 2.752 8 I HA -0.082 4.089 4.170 0.001 0.000 0.289 8 I C 1.447 177.645 176.117 0.134 0.000 1.197 8 I CA 1.515 62.890 61.300 0.125 0.000 1.432 8 I CB -0.212 37.857 38.000 0.116 0.000 1.359 8 I HN 1.130 nan 8.210 nan 0.000 0.571 9 G N 5.811 114.644 108.800 0.056 0.000 2.475 9 G HA2 -0.200 3.760 3.960 0.001 0.000 0.209 9 G HA3 -0.200 3.760 3.960 0.001 0.000 0.209 9 G C 0.201 175.013 174.900 -0.146 0.000 1.127 9 G CA -0.297 44.772 45.100 -0.052 0.000 0.681 9 G HN 0.640 nan 8.290 nan 0.000 0.517 10 H N 2.400 121.456 119.070 -0.023 0.000 2.508 10 H HA 0.564 5.120 4.556 0.001 0.000 0.358 10 H C -2.146 173.152 175.328 -0.050 0.000 1.212 10 H CA -1.453 54.574 56.048 -0.035 0.000 1.356 10 H CB 0.231 29.972 29.762 -0.036 0.000 1.525 10 H HN 0.186 nan 8.280 nan 0.000 0.578 11 P HA 0.036 nan 4.420 nan 0.000 0.266 11 P C -0.914 176.374 177.300 -0.020 0.000 1.193 11 P CA 0.197 63.297 63.100 0.001 0.000 0.770 11 P CB 0.460 32.155 31.700 -0.007 0.000 0.836 12 A N 5.040 127.838 122.820 -0.036 0.000 2.362 12 A HA 0.396 4.716 4.320 0.001 0.000 0.276 12 A C -2.054 175.477 177.584 -0.089 0.000 1.153 12 A CA -1.452 50.545 52.037 -0.066 0.000 0.813 12 A CB -1.025 18.003 19.000 0.046 0.000 1.081 12 A HN 0.434 nan 8.150 nan 0.000 0.507 13 P HA -0.071 nan 4.420 nan 0.000 0.260 13 P C 0.404 177.762 177.300 0.095 0.000 1.147 13 P CA 0.865 63.881 63.100 -0.141 0.000 0.758 13 P CB 0.303 31.763 31.700 -0.400 0.000 0.744 14 S N 3.739 119.468 115.700 0.048 0.000 2.608 14 S HA 0.697 5.168 4.470 0.001 0.000 0.261 14 S C -0.278 174.415 174.600 0.155 0.000 1.314 14 S CA -0.248 57.953 58.200 0.001 0.000 0.992 14 S CB 0.152 63.322 63.200 -0.050 0.000 0.935 14 S HN 0.421 nan 8.310 nan 0.000 0.564 15 F N -2.377 117.561 119.950 -0.019 0.000 2.725 15 F HA 0.703 5.231 4.527 0.001 0.000 0.309 15 F C -1.307 174.461 175.800 -0.054 0.000 1.132 15 F CA -1.133 56.854 58.000 -0.021 0.000 0.957 15 F CB 1.283 40.273 39.000 -0.016 0.000 1.286 15 F HN 0.777 nan 8.300 nan 0.000 0.440 16 K N 2.663 123.212 120.400 0.249 0.000 2.613 16 K HA 0.858 5.179 4.320 0.001 0.000 0.248 16 K C -1.785 174.914 176.600 0.165 0.000 0.959 16 K CA -0.487 55.876 56.287 0.127 0.000 0.855 16 K CB 1.627 34.138 32.500 0.018 0.000 1.143 16 K HN 1.240 nan 8.250 nan 0.000 0.437 17 A N 2.407 125.337 122.820 0.184 0.000 2.527 17 A HA 0.634 4.955 4.320 0.001 0.000 0.293 17 A C -0.675 176.909 177.584 -0.001 0.000 1.117 17 A CA -0.644 51.434 52.037 0.069 0.000 0.723 17 A CB 1.609 20.638 19.000 0.049 0.000 1.313 17 A HN 0.551 nan 8.150 nan 0.000 0.411 18 T N 0.826 115.316 114.554 -0.106 0.000 2.899 18 T HA 0.591 4.941 4.350 0.001 0.000 0.295 18 T C 0.198 174.824 174.700 -0.123 0.000 1.033 18 T CA 0.854 62.828 62.100 -0.210 0.000 1.084 18 T CB 0.961 69.501 68.868 -0.547 0.000 0.979 18 T HN 1.553 nan 8.240 nan 0.000 0.532 19 A N 1.575 124.358 122.820 -0.061 0.000 2.606 19 A HA 0.674 4.994 4.320 0.001 0.000 0.293 19 A C -1.169 176.507 177.584 0.152 0.000 1.082 19 A CA -0.679 51.395 52.037 0.062 0.000 0.685 19 A CB 1.400 20.452 19.000 0.087 0.000 1.284 19 A HN 0.601 nan 8.150 nan 0.000 0.408 20 V N 3.426 123.473 119.914 0.222 0.000 2.348 20 V HA 0.305 4.426 4.120 0.001 0.000 0.270 20 V C 0.023 176.216 176.094 0.166 0.000 1.037 20 V CA -0.496 61.978 62.300 0.290 0.000 0.872 20 V CB 0.868 32.888 31.823 0.329 0.000 1.002 20 V HN 0.833 nan 8.190 nan 0.000 0.464 21 M N 6.302 125.984 119.600 0.138 0.000 2.240 21 M HA 0.249 4.730 4.480 0.001 0.000 0.333 21 M C -1.103 175.232 176.300 0.058 0.000 1.110 21 M CA -2.485 52.866 55.300 0.085 0.000 1.173 21 M CB 0.133 32.774 32.600 0.069 0.000 1.458 21 M HN 0.199 nan 8.290 nan 0.000 0.458 22 P HA -0.207 nan 4.420 nan 0.000 0.218 22 P C 0.260 177.571 177.300 0.018 0.000 1.154 22 P CA 1.562 64.679 63.100 0.028 0.000 0.872 22 P CB -0.098 31.622 31.700 0.033 0.000 0.790 23 D N -1.290 119.120 120.400 0.016 0.000 2.395 23 D HA 0.091 4.731 4.640 0.001 0.000 0.250 23 D C 0.914 177.206 176.300 -0.014 0.000 1.203 23 D CA 0.225 54.226 54.000 0.002 0.000 0.872 23 D CB -1.583 39.218 40.800 0.001 0.000 0.941 23 D HN 0.180 nan 8.370 nan 0.000 0.504 24 G N 0.178 108.973 108.800 -0.007 0.000 2.366 24 G HA2 -0.319 3.642 3.960 0.001 0.000 0.299 24 G HA3 -0.319 3.642 3.960 0.001 0.000 0.299 24 G C -0.213 174.625 174.900 -0.104 0.000 1.020 24 G CA 0.483 45.566 45.100 -0.030 0.000 1.026 24 G HN 0.669 nan 8.290 nan 0.000 0.512 25 Q N -1.116 118.643 119.800 -0.068 0.000 2.359 25 Q HA 0.685 5.026 4.340 0.001 0.000 0.274 25 Q C -0.049 175.973 176.000 0.036 0.000 1.074 25 Q CA -1.022 54.700 55.803 -0.135 0.000 0.810 25 Q CB 1.380 30.076 28.738 -0.071 0.000 1.342 25 Q HN 0.228 nan 8.270 nan 0.000 0.427 26 F N 2.462 122.410 119.950 -0.002 0.000 2.429 26 F HA 0.423 4.951 4.527 0.001 0.000 0.348 26 F C 0.497 176.273 175.800 -0.041 0.000 1.109 26 F CA -0.240 57.742 58.000 -0.031 0.000 1.232 26 F CB 0.929 39.898 39.000 -0.052 0.000 1.157 26 F HN 0.321 nan 8.300 nan 0.000 0.564 27 K N 1.907 122.393 120.400 0.144 0.000 2.569 27 K HA 0.154 4.475 4.320 0.001 0.000 0.259 27 K C -2.185 174.422 176.600 0.011 0.000 0.932 27 K CA -0.845 55.478 56.287 0.060 0.000 0.833 27 K CB 1.610 34.146 32.500 0.060 0.000 1.340 27 K HN 0.427 nan 8.250 nan 0.000 0.429 28 D N 3.698 124.091 120.400 -0.012 0.000 2.325 28 D HA 0.272 4.913 4.640 0.001 0.000 0.251 28 D C -0.224 176.077 176.300 0.001 0.000 1.196 28 D CA -0.007 53.979 54.000 -0.024 0.000 0.866 28 D CB 0.597 41.376 40.800 -0.035 0.000 1.101 28 D HN 0.280 nan 8.370 nan 0.000 0.476 29 I N 1.037 121.627 120.570 0.034 0.000 2.607 29 I HA 0.323 4.493 4.170 0.001 0.000 0.305 29 I C 0.289 176.421 176.117 0.026 0.000 0.995 29 I CA -0.493 60.840 61.300 0.055 0.000 1.148 29 I CB 1.717 39.803 38.000 0.144 0.000 1.323 29 I HN 0.098 nan 8.210 nan 0.000 0.461 30 S N 3.708 119.371 115.700 -0.062 0.000 2.536 30 S HA 0.341 4.812 4.470 0.001 0.000 0.287 30 S C 0.558 174.938 174.600 -0.366 0.000 1.101 30 S CA -0.536 57.519 58.200 -0.242 0.000 0.950 30 S CB 1.755 64.837 63.200 -0.198 0.000 1.056 30 S HN 0.592 nan 8.310 nan 0.000 0.481 31 L N 3.767 124.434 121.223 -0.926 0.000 2.013 31 L HA -0.167 4.174 4.340 0.001 0.000 0.212 31 L C 2.474 179.197 176.870 -0.245 0.000 1.073 31 L CA 2.794 57.159 54.840 -0.790 0.000 0.753 31 L CB -1.270 40.120 42.059 -1.114 0.000 0.890 31 L HN 0.909 nan 8.230 nan 0.000 0.432 32 S N -0.910 114.625 115.700 -0.275 0.000 2.392 32 S HA -0.261 4.209 4.470 0.001 0.000 0.232 32 S C 1.532 176.028 174.600 -0.173 0.000 1.041 32 S CA 1.434 59.529 58.200 -0.175 0.000 1.026 32 S CB -1.206 61.895 63.200 -0.165 0.000 0.845 32 S HN 0.626 nan 8.310 nan 0.000 0.465 33 D N 0.328 120.572 120.400 -0.261 0.000 2.420 33 D HA -0.051 4.590 4.640 0.001 0.000 0.233 33 D C 0.166 176.059 176.300 -0.678 0.000 1.017 33 D CA 0.780 54.514 54.000 -0.443 0.000 0.951 33 D CB -0.377 40.090 40.800 -0.556 0.000 0.877 33 D HN 0.686 nan 8.370 nan 0.000 0.528 34 Y N -0.336 119.898 120.300 -0.111 0.000 2.641 34 Y HA 0.202 4.753 4.550 0.001 0.000 0.248 34 Y C 0.764 176.627 175.900 -0.062 0.000 1.170 34 Y CA -0.826 57.230 58.100 -0.073 0.000 1.201 34 Y CB 0.348 38.761 38.460 -0.077 0.000 1.232 34 Y HN -0.329 nan 8.280 nan 0.000 0.537 35 K N 0.648 121.045 120.400 -0.004 0.000 2.489 35 K HA 0.332 4.653 4.320 0.001 0.000 0.278 35 K C 1.206 177.808 176.600 0.004 0.000 1.000 35 K CA 1.458 57.736 56.287 -0.016 0.000 1.012 35 K CB 0.050 32.522 32.500 -0.048 0.000 0.903 35 K HN 0.470 nan 8.250 nan 0.000 0.485 36 G N 2.588 111.399 108.800 0.017 0.000 2.213 36 G HA2 -0.224 3.737 3.960 0.001 0.000 0.226 36 G HA3 -0.224 3.737 3.960 0.001 0.000 0.226 36 G C -0.264 174.689 174.900 0.089 0.000 0.992 36 G CA 0.086 45.210 45.100 0.040 0.000 0.632 36 G HN 0.514 nan 8.290 nan 0.000 0.511 37 K N -0.557 119.912 120.400 0.114 0.000 2.435 37 K HA 0.578 4.899 4.320 0.001 0.000 0.251 37 K C -1.043 175.666 176.600 0.182 0.000 0.954 37 K CA -0.961 55.436 56.287 0.183 0.000 0.820 37 K CB 1.907 34.535 32.500 0.213 0.000 1.292 37 K HN 0.023 nan 8.250 nan 0.000 0.436 38 Y N 0.725 121.092 120.300 0.112 0.000 2.326 38 Y HA 0.190 4.741 4.550 0.001 0.000 0.333 38 Y C 0.054 176.018 175.900 0.105 0.000 1.240 38 Y CA 0.145 58.312 58.100 0.111 0.000 1.365 38 Y CB 1.039 39.584 38.460 0.141 0.000 1.289 38 Y HN 0.119 nan 8.280 nan 0.000 0.548 39 V N 3.702 123.718 119.914 0.171 0.000 2.638 39 V HA 0.363 4.484 4.120 0.001 0.000 0.306 39 V C -1.122 175.081 176.094 0.182 0.000 1.052 39 V CA -1.053 61.312 62.300 0.109 0.000 0.885 39 V CB 1.869 33.685 31.823 -0.012 0.000 0.999 39 V HN 0.406 nan 8.190 nan 0.000 0.424 40 V N 5.235 125.237 119.914 0.147 0.000 2.293 40 V HA 0.399 4.519 4.120 0.001 0.000 0.275 40 V C -0.692 175.509 176.094 0.178 0.000 1.021 40 V CA -0.371 62.032 62.300 0.171 0.000 0.815 40 V CB 1.081 32.951 31.823 0.078 0.000 1.025 40 V HN 0.682 nan 8.190 nan 0.000 0.448 41 F N 8.329 128.317 119.950 0.064 0.000 2.385 41 F HA 0.773 5.300 4.527 0.001 0.000 0.360 41 F C -0.585 175.229 175.800 0.023 0.000 1.122 41 F CA -2.066 55.900 58.000 -0.056 0.000 1.090 41 F CB 0.941 39.922 39.000 -0.031 0.000 1.150 41 F HN 0.447 nan 8.300 nan 0.000 0.472 42 F N 5.043 124.665 119.950 -0.548 0.000 2.565 42 F HA 0.754 5.282 4.527 0.001 0.000 0.313 42 F C -1.983 173.472 175.800 -0.575 0.000 1.091 42 F CA -1.873 55.843 58.000 -0.473 0.000 0.915 42 F CB 0.716 39.520 39.000 -0.325 0.000 1.208 42 F HN 0.197 nan 8.300 nan 0.000 0.453 43 F N 2.308 122.079 119.950 -0.298 0.000 2.408 43 F HA 0.664 5.191 4.527 0.001 0.000 0.325 43 F C -0.565 175.277 175.800 0.071 0.000 1.082 43 F CA -0.849 56.973 58.000 -0.296 0.000 1.032 43 F CB 1.636 40.483 39.000 -0.254 0.000 1.259 43 F HN 0.611 nan 8.300 nan 0.000 0.503 44 Y N -0.440 119.960 120.300 0.166 0.000 2.479 44 Y HA 0.511 5.061 4.550 0.001 0.000 0.338 44 Y C -2.791 173.171 175.900 0.104 0.000 1.055 44 Y CA -2.884 55.320 58.100 0.175 0.000 1.023 44 Y CB 0.725 39.313 38.460 0.214 0.000 1.287 44 Y HN 0.234 nan 8.280 nan 0.000 0.447 45 P HA -0.238 nan 4.420 nan 0.000 0.208 45 P C -0.504 176.760 177.300 -0.061 0.000 0.999 45 P CA 2.301 65.407 63.100 0.010 0.000 0.988 45 P CB 0.195 31.938 31.700 0.071 0.000 0.745 46 L N -3.980 117.256 121.223 0.023 0.000 2.322 46 L HA 0.434 4.775 4.340 0.001 0.000 0.252 46 L C -0.325 176.501 176.870 -0.072 0.000 1.055 46 L CA -1.048 53.759 54.840 -0.056 0.000 0.849 46 L CB 1.485 43.478 42.059 -0.109 0.000 1.446 46 L HN -0.263 nan 8.230 nan 0.000 0.416 47 D N -0.606 119.635 120.400 -0.265 0.000 2.294 47 D HA 0.465 5.106 4.640 0.001 0.000 0.250 47 D C -0.366 175.294 176.300 -1.067 0.000 1.058 47 D CA 0.160 53.589 54.000 -0.951 0.000 0.950 47 D CB 0.616 41.104 40.800 -0.521 0.000 1.158 47 D HN 0.363 nan 8.370 nan 0.000 0.453 48 F N -1.268 117.432 119.950 -2.084 0.000 3.091 48 F HA -0.277 4.250 4.527 0.001 0.000 0.288 48 F C 1.156 176.587 175.800 -0.615 0.000 0.907 48 F CA 0.826 58.233 58.000 -0.989 0.000 1.028 48 F CB -2.280 36.372 39.000 -0.580 0.000 1.022 48 F HN 0.287 nan 8.300 nan 0.000 0.665 49 T N -3.574 110.679 114.554 -0.502 0.000 2.886 49 T HA 0.717 5.067 4.350 0.001 0.000 0.259 49 T C 0.885 175.113 174.700 -0.787 0.000 1.125 49 T CA 0.325 61.940 62.100 -0.808 0.000 0.988 49 T CB 0.621 69.201 68.868 -0.480 0.000 2.203 49 T HN -0.094 nan 8.240 nan 0.000 0.552 50 F N -1.048 119.002 119.950 0.166 0.000 2.423 50 F HA 0.390 4.918 4.527 0.001 0.000 0.269 50 F C 2.501 178.387 175.800 0.143 0.000 0.880 50 F CA -0.475 57.617 58.000 0.154 0.000 1.134 50 F CB -0.981 38.085 39.000 0.110 0.000 1.143 50 F HN 0.192 nan 8.300 nan 0.000 0.802 51 V N 0.288 120.380 119.914 0.298 0.000 2.261 51 V HA -0.259 3.862 4.120 0.001 0.000 0.246 51 V C 2.323 178.521 176.094 0.174 0.000 1.047 51 V CA 2.357 64.779 62.300 0.204 0.000 1.015 51 V CB -1.045 30.888 31.823 0.182 0.000 0.642 51 V HN 0.365 nan 8.190 nan 0.000 0.446 52 S N 0.700 116.519 115.700 0.198 0.000 2.393 52 S HA -0.211 4.260 4.470 0.001 0.000 0.235 52 S C 0.178 174.848 174.600 0.116 0.000 1.061 52 S CA 2.429 60.750 58.200 0.201 0.000 1.129 52 S CB -1.853 61.529 63.200 0.303 0.000 1.011 52 S HN 0.620 nan 8.310 nan 0.000 0.436 53 P HA -0.120 nan 4.420 nan 0.000 0.221 53 P C 1.527 178.778 177.300 -0.081 0.000 1.145 53 P CA 1.776 64.839 63.100 -0.063 0.000 0.795 53 P CB -0.577 31.155 31.700 0.055 0.000 0.775 54 T N -2.711 111.849 114.554 0.009 0.000 2.851 54 T HA -0.042 4.309 4.350 0.001 0.000 0.262 54 T C 1.830 176.505 174.700 -0.042 0.000 1.043 54 T CA 0.732 62.824 62.100 -0.015 0.000 1.140 54 T CB -0.764 68.116 68.868 0.020 0.000 0.872 54 T HN 0.152 nan 8.240 nan 0.000 0.446 55 E N 1.058 121.255 120.200 -0.005 0.000 2.110 55 E HA -0.018 4.333 4.350 0.001 0.000 0.193 55 E C 2.271 178.898 176.600 0.044 0.000 0.988 55 E CA 1.437 57.837 56.400 -0.000 0.000 0.804 55 E CB -0.295 29.457 29.700 0.086 0.000 0.745 55 E HN 0.762 nan 8.360 nan 0.000 0.458 56 I N 0.140 120.720 120.570 0.016 0.000 2.480 56 I HA -0.097 4.074 4.170 0.001 0.000 0.251 56 I C 2.481 178.591 176.117 -0.011 0.000 1.124 56 I CA 0.770 62.109 61.300 0.065 0.000 1.444 56 I CB -0.257 37.693 38.000 -0.083 0.000 1.098 56 I HN 0.043 nan 8.210 nan 0.000 0.428 57 I N 0.751 121.257 120.570 -0.108 0.000 2.394 57 I HA -0.071 4.099 4.170 0.001 0.000 0.251 57 I C 2.666 178.741 176.117 -0.071 0.000 1.136 57 I CA 1.405 62.641 61.300 -0.107 0.000 1.425 57 I CB -0.776 37.145 38.000 -0.132 0.000 1.079 57 I HN 0.194 nan 8.210 nan 0.000 0.425 58 A N 1.891 124.651 122.820 -0.101 0.000 1.849 58 A HA -0.208 4.113 4.320 0.001 0.000 0.217 58 A C 2.043 179.530 177.584 -0.162 0.000 1.202 58 A CA 2.198 54.132 52.037 -0.173 0.000 0.629 58 A CB -1.434 17.387 19.000 -0.298 0.000 0.834 58 A HN 0.509 nan 8.150 nan 0.000 0.447 59 F N 0.049 119.912 119.950 -0.144 0.000 2.102 59 F HA -0.142 4.386 4.527 0.001 0.000 0.298 59 F C 3.041 178.788 175.800 -0.089 0.000 1.105 59 F CA 1.636 59.535 58.000 -0.168 0.000 1.239 59 F CB -0.674 38.128 39.000 -0.329 0.000 0.991 59 F HN 0.246 nan 8.300 nan 0.000 0.474 60 S N -0.290 115.480 115.700 0.117 0.000 2.370 60 S HA -0.199 4.272 4.470 0.001 0.000 0.226 60 S C 1.899 176.526 174.600 0.045 0.000 1.033 60 S CA 1.761 59.994 58.200 0.056 0.000 1.011 60 S CB -0.425 62.773 63.200 -0.003 0.000 0.852 60 S HN 0.287 nan 8.310 nan 0.000 0.457 61 D N 0.995 121.408 120.400 0.021 0.000 2.078 61 D HA -0.045 4.596 4.640 0.001 0.000 0.193 61 D C 1.457 177.788 176.300 0.052 0.000 0.990 61 D CA 1.040 55.050 54.000 0.016 0.000 0.827 61 D CB -0.299 40.493 40.800 -0.014 0.000 0.975 61 D HN 0.419 nan 8.370 nan 0.000 0.451 62 R N 0.825 121.371 120.500 0.076 0.000 3.298 62 R HA 0.321 4.662 4.340 0.001 0.000 0.249 62 R C 1.326 177.813 176.300 0.312 0.000 1.563 62 R CA -0.142 56.045 56.100 0.144 0.000 1.378 62 R CB 0.122 30.497 30.300 0.125 0.000 1.250 62 R HN 0.053 nan 8.270 nan 0.000 0.580 63 A N 1.132 124.090 122.820 0.231 0.000 1.897 63 A HA -0.134 4.187 4.320 0.001 0.000 0.215 63 A C 1.907 179.667 177.584 0.293 0.000 1.181 63 A CA 0.879 53.075 52.037 0.264 0.000 0.620 63 A CB -0.003 19.078 19.000 0.136 0.000 0.821 63 A HN 0.223 nan 8.150 nan 0.000 0.443 64 E N 0.265 120.574 120.200 0.182 0.000 2.118 64 E HA -0.207 4.144 4.350 0.001 0.000 0.195 64 E C 1.817 178.496 176.600 0.131 0.000 0.992 64 E CA 1.311 57.792 56.400 0.134 0.000 0.804 64 E CB -0.320 29.427 29.700 0.079 0.000 0.741 64 E HN 0.730 nan 8.360 nan 0.000 0.458 65 E N -0.766 119.502 120.200 0.115 0.000 2.267 65 E HA -0.176 4.175 4.350 0.001 0.000 0.197 65 E C 1.704 178.228 176.600 -0.127 0.000 0.998 65 E CA 0.784 57.163 56.400 -0.035 0.000 0.830 65 E CB -0.129 29.490 29.700 -0.135 0.000 0.751 65 E HN 0.254 nan 8.360 nan 0.000 0.491 66 F N 0.517 120.513 119.950 0.077 0.000 2.374 66 F HA 0.076 4.603 4.527 0.001 0.000 0.291 66 F C 2.334 178.186 175.800 0.088 0.000 1.084 66 F CA 0.441 58.499 58.000 0.096 0.000 1.413 66 F CB -0.056 39.022 39.000 0.130 0.000 1.099 66 F HN -0.204 nan 8.300 nan 0.000 0.534 67 K N 1.016 121.573 120.400 0.262 0.000 2.063 67 K HA -0.200 4.121 4.320 0.001 0.000 0.208 67 K C 1.982 178.655 176.600 0.121 0.000 1.048 67 K CA 1.457 57.849 56.287 0.175 0.000 0.928 67 K CB -0.035 32.550 32.500 0.141 0.000 0.713 67 K HN 0.097 nan 8.250 nan 0.000 0.442 68 K N 0.265 120.718 120.400 0.087 0.000 2.074 68 K HA -0.144 4.176 4.320 0.001 0.000 0.209 68 K C 1.476 178.108 176.600 0.053 0.000 1.048 68 K CA 1.352 57.670 56.287 0.052 0.000 0.926 68 K CB -0.137 32.374 32.500 0.018 0.000 0.713 68 K HN 0.213 nan 8.250 nan 0.000 0.444 69 L N 1.538 122.792 121.223 0.052 0.000 2.715 69 L HA 0.041 4.382 4.340 0.001 0.000 0.238 69 L C 0.178 177.106 176.870 0.097 0.000 1.212 69 L CA -0.224 54.644 54.840 0.046 0.000 1.017 69 L CB -0.954 41.105 42.059 -0.001 0.000 1.269 69 L HN 0.332 nan 8.230 nan 0.000 0.452 70 N N 0.867 119.640 118.700 0.122 0.000 2.678 70 N HA -0.251 4.489 4.740 0.001 0.000 0.268 70 N C -0.759 174.879 175.510 0.213 0.000 1.010 70 N CA 0.317 53.459 53.050 0.153 0.000 0.784 70 N CB -0.466 38.103 38.487 0.138 0.000 0.905 70 N HN 0.429 nan 8.380 nan 0.000 0.552 71 C N 2.233 121.678 119.300 0.241 0.000 2.551 71 C HA 0.334 4.794 4.460 0.001 0.000 0.332 71 C C -0.322 174.812 174.990 0.240 0.000 1.139 71 C CA -0.743 58.452 59.018 0.295 0.000 1.328 71 C CB 1.854 29.820 27.740 0.376 0.000 1.903 71 C HN 0.519 nan 8.230 nan 0.000 0.459 72 Q N 3.063 122.948 119.800 0.141 0.000 2.243 72 Q HA 0.512 4.853 4.340 0.001 0.000 0.252 72 Q C -0.837 175.126 176.000 -0.061 0.000 0.909 72 Q CA -0.020 55.789 55.803 0.009 0.000 0.922 72 Q CB 1.986 30.623 28.738 -0.169 0.000 1.215 72 Q HN 0.735 nan 8.270 nan 0.000 0.427 73 V N 5.815 125.664 119.914 -0.108 0.000 2.347 73 V HA 0.458 4.579 4.120 0.001 0.000 0.280 73 V C 0.014 176.039 176.094 -0.114 0.000 1.021 73 V CA -0.410 61.788 62.300 -0.171 0.000 0.847 73 V CB 1.089 32.721 31.823 -0.318 0.000 0.990 73 V HN 0.568 nan 8.190 nan 0.000 0.444 74 I N 3.950 124.461 120.570 -0.099 0.000 2.465 74 I HA 0.742 4.912 4.170 0.001 0.000 0.291 74 I C 0.620 176.512 176.117 -0.375 0.000 1.014 74 I CA -0.407 60.812 61.300 -0.134 0.000 1.093 74 I CB 2.141 40.091 38.000 -0.083 0.000 1.267 74 I HN 0.669 nan 8.210 nan 0.000 0.431 75 G N 3.731 112.179 108.800 -0.586 0.000 2.473 75 G HA2 0.898 4.859 3.960 0.001 0.000 0.321 75 G HA3 0.898 4.859 3.960 0.001 0.000 0.321 75 G C -1.413 173.131 174.900 -0.594 0.000 1.200 75 G CA -0.681 43.681 45.100 -1.231 0.000 0.963 75 G HN 0.868 nan 8.290 nan 0.000 0.483 76 A N -0.086 122.352 122.820 -0.637 0.000 2.599 76 A HA 0.866 5.187 4.320 0.001 0.000 0.294 76 A C -0.333 176.895 177.584 -0.593 0.000 1.055 76 A CA 0.106 51.874 52.037 -0.448 0.000 0.683 76 A CB 1.265 19.952 19.000 -0.522 0.000 1.278 76 A HN 2.146 nan 8.150 nan 0.000 0.412 77 S N -0.489 114.956 115.700 -0.424 0.000 2.638 77 S HA 0.596 5.066 4.470 0.001 0.000 0.274 77 S C 0.715 175.215 174.600 -0.167 0.000 1.157 77 S CA -0.012 57.911 58.200 -0.461 0.000 0.826 77 S CB 0.854 63.538 63.200 -0.861 0.000 1.139 77 S HN 2.069 nan 8.310 nan 0.000 0.474 78 V N -1.801 118.024 119.914 -0.149 0.000 3.241 78 V HA 0.103 4.224 4.120 0.001 0.000 0.269 78 V C 0.235 176.258 176.094 -0.119 0.000 1.151 78 V CA 0.744 62.978 62.300 -0.110 0.000 1.158 78 V CB -1.304 30.456 31.823 -0.105 0.000 0.764 78 V HN 0.752 nan 8.190 nan 0.000 0.508 79 D N 2.550 122.875 120.400 -0.125 0.000 2.399 79 D HA 0.182 4.823 4.640 0.001 0.000 0.241 79 D C 0.745 176.848 176.300 -0.329 0.000 1.133 79 D CA 0.957 54.865 54.000 -0.153 0.000 0.890 79 D CB 1.490 42.270 40.800 -0.033 0.000 1.201 79 D HN 0.648 nan 8.370 nan 0.000 0.432 80 S N 1.297 116.872 115.700 -0.207 0.000 2.579 80 S HA -0.049 4.422 4.470 0.001 0.000 0.275 80 S C 1.450 175.834 174.600 -0.360 0.000 1.345 80 S CA -0.443 57.648 58.200 -0.182 0.000 1.031 80 S CB 0.576 63.745 63.200 -0.052 0.000 0.892 80 S HN 0.560 nan 8.310 nan 0.000 0.529 81 H N 1.212 120.012 119.070 -0.449 0.000 2.543 81 H HA -0.023 4.533 4.556 0.001 0.000 0.286 81 H C 0.927 176.022 175.328 -0.389 0.000 1.037 81 H CA 0.899 56.640 56.048 -0.512 0.000 1.250 81 H CB -0.625 28.659 29.762 -0.796 0.000 1.373 81 H HN 0.654 nan 8.280 nan 0.000 0.580 82 F N 0.725 120.336 119.950 -0.564 0.000 2.219 82 F HA -0.011 4.516 4.527 0.001 0.000 0.294 82 F C 2.940 178.762 175.800 0.037 0.000 1.086 82 F CA 0.837 58.714 58.000 -0.205 0.000 1.330 82 F CB -0.727 38.119 39.000 -0.257 0.000 1.047 82 F HN 0.300 nan 8.300 nan 0.000 0.495 83 C N -0.149 119.265 119.300 0.191 0.000 2.432 83 C HA -0.196 4.264 4.460 0.001 0.000 0.277 83 C C 2.977 178.185 174.990 0.363 0.000 1.249 83 C CA 1.260 60.439 59.018 0.268 0.000 1.725 83 C CB -1.176 26.666 27.740 0.170 0.000 2.028 83 C HN 0.419 nan 8.230 nan 0.000 0.477 84 H N 0.447 119.629 119.070 0.186 0.000 2.265 84 H HA -0.139 4.417 4.556 0.001 0.000 0.295 84 H C 2.185 177.657 175.328 0.240 0.000 1.084 84 H CA 2.215 58.399 56.048 0.227 0.000 1.261 84 H CB -1.134 28.741 29.762 0.188 0.000 1.360 84 H HN 0.512 nan 8.280 nan 0.000 0.487 85 L N -0.067 121.396 121.223 0.399 0.000 2.013 85 L HA -0.238 4.103 4.340 0.001 0.000 0.212 85 L C 2.504 179.543 176.870 0.281 0.000 1.073 85 L CA 1.501 56.536 54.840 0.325 0.000 0.753 85 L CB -0.507 41.785 42.059 0.389 0.000 0.890 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 A N -0.824 122.199 122.820 0.338 0.000 1.917 86 A HA -0.306 4.015 4.320 0.001 0.000 0.219 86 A C 1.968 179.797 177.584 0.408 0.000 1.182 86 A CA 1.921 54.181 52.037 0.372 0.000 0.633 86 A CB -1.206 18.059 19.000 0.441 0.000 0.819 86 A HN 0.760 nan 8.150 nan 0.000 0.448 87 W N 1.195 122.493 121.300 -0.003 0.000 2.378 87 W HA -0.152 4.509 4.660 0.001 0.000 0.313 87 W C 1.964 178.386 176.519 -0.161 0.000 1.197 87 W CA 1.524 58.620 57.345 -0.415 0.000 1.304 87 W CB -0.842 28.181 29.460 -0.729 0.000 1.148 87 W HN 0.507 nan 8.180 nan 0.000 0.494 88 I N 0.617 121.189 120.570 0.004 0.000 2.530 88 I HA -0.250 3.920 4.170 0.001 0.000 0.257 88 I C 1.362 177.460 176.117 -0.032 0.000 1.179 88 I CA 2.151 63.383 61.300 -0.115 0.000 1.440 88 I CB -1.011 36.959 38.000 -0.050 0.000 1.087 88 I HN -0.146 nan 8.210 nan 0.000 0.440 89 N N 0.259 119.001 118.700 0.071 0.000 2.398 89 N HA 0.057 4.798 4.740 0.001 0.000 0.188 89 N C -0.183 175.392 175.510 0.109 0.000 1.122 89 N CA 0.538 53.641 53.050 0.089 0.000 0.866 89 N CB -0.044 38.518 38.487 0.126 0.000 0.970 89 N HN 0.416 nan 8.380 nan 0.000 0.462 90 T N 3.300 117.934 114.554 0.133 0.000 2.771 90 T HA 0.241 4.592 4.350 0.001 0.000 0.291 90 T C -2.498 172.245 174.700 0.070 0.000 0.954 90 T CA -1.389 60.815 62.100 0.174 0.000 1.045 90 T CB 1.764 70.850 68.868 0.363 0.000 0.917 90 T HN 0.058 nan 8.240 nan 0.000 0.484 91 P HA 0.038 nan 4.420 nan 0.000 0.267 91 P C 0.603 177.913 177.300 0.017 0.000 1.201 91 P CA -0.121 62.996 63.100 0.029 0.000 0.775 91 P CB 1.103 32.829 31.700 0.042 0.000 0.854 92 K N 1.817 122.207 120.400 -0.018 0.000 2.057 92 K HA -0.148 4.172 4.320 0.001 0.000 0.207 92 K C 1.816 178.428 176.600 0.020 0.000 1.049 92 K CA 1.715 57.986 56.287 -0.027 0.000 0.931 92 K CB -0.233 32.238 32.500 -0.048 0.000 0.714 92 K HN 0.378 nan 8.250 nan 0.000 0.440 93 K N 0.717 121.133 120.400 0.028 0.000 2.360 93 K HA -0.080 4.241 4.320 0.001 0.000 0.201 93 K C 1.840 178.481 176.600 0.070 0.000 1.046 93 K CA 0.827 57.140 56.287 0.042 0.000 0.945 93 K CB 0.156 32.676 32.500 0.033 0.000 0.750 93 K HN 0.054 nan 8.250 nan 0.000 0.464 94 Q N -1.088 118.765 119.800 0.088 0.000 2.319 94 Q HA 0.146 4.486 4.340 0.001 0.000 0.202 94 Q C 0.769 176.882 176.000 0.187 0.000 0.896 94 Q CA 0.735 56.614 55.803 0.127 0.000 0.942 94 Q CB 1.498 30.315 28.738 0.131 0.000 1.083 94 Q HN 0.449 nan 8.270 nan 0.000 0.510 95 G N -0.136 108.768 108.800 0.173 0.000 2.168 95 G HA2 -0.183 3.777 3.960 0.001 0.000 0.197 95 G HA3 -0.183 3.777 3.960 0.001 0.000 0.197 95 G C 0.506 175.562 174.900 0.260 0.000 0.997 95 G CA -0.143 45.105 45.100 0.248 0.000 0.658 95 G HN 0.538 nan 8.290 nan 0.000 0.513 96 G N -0.851 108.015 108.800 0.110 0.000 2.508 96 G HA2 0.595 4.555 3.960 0.001 0.000 0.278 96 G HA3 0.595 4.555 3.960 0.001 0.000 0.278 96 G C 1.140 175.749 174.900 -0.485 0.000 1.389 96 G CA -0.013 45.016 45.100 -0.118 0.000 1.050 96 G HN 0.475 nan 8.290 nan 0.000 0.522 97 L N -0.333 120.499 121.223 -0.652 0.000 2.445 97 L HA 0.364 4.705 4.340 0.001 0.000 0.207 97 L C 1.536 178.217 176.870 -0.315 0.000 1.053 97 L CA 0.717 55.180 54.840 -0.628 0.000 0.841 97 L CB -0.652 40.926 42.059 -0.801 0.000 1.074 97 L HN 0.967 nan 8.230 nan 0.000 0.479 98 G N 0.412 109.080 108.800 -0.219 0.000 2.796 98 G HA2 -0.176 3.785 3.960 0.001 0.000 0.571 98 G HA3 -0.176 3.785 3.960 0.001 0.000 0.571 98 G C -2.703 172.133 174.900 -0.108 0.000 1.370 98 G CA -1.117 43.912 45.100 -0.119 0.000 0.856 98 G HN 0.006 nan 8.290 nan 0.000 0.538 99 P HA 0.209 nan 4.420 nan 0.000 0.261 99 P C 0.353 177.618 177.300 -0.059 0.000 1.173 99 P CA 0.512 63.583 63.100 -0.048 0.000 0.760 99 P CB 0.339 32.022 31.700 -0.028 0.000 0.783 100 M N 3.110 122.680 119.600 -0.050 0.000 2.654 100 M HA 0.263 4.744 4.480 0.001 0.000 0.310 100 M C 0.875 177.168 176.300 -0.013 0.000 1.211 100 M CA -0.281 54.991 55.300 -0.046 0.000 0.947 100 M CB 1.577 34.141 32.600 -0.060 0.000 1.647 100 M HN 0.246 nan 8.290 nan 0.000 0.481 101 N N 0.536 119.237 118.700 0.001 0.000 2.170 101 N HA 0.238 4.979 4.740 0.001 0.000 0.222 101 N C -0.894 174.634 175.510 0.029 0.000 1.218 101 N CA 0.110 53.174 53.050 0.023 0.000 0.889 101 N CB 1.507 40.015 38.487 0.035 0.000 1.083 101 N HN 0.357 nan 8.380 nan 0.000 0.520 102 I N 2.529 123.109 120.570 0.016 0.000 2.509 102 I HA 0.360 4.531 4.170 0.001 0.000 0.293 102 I C -2.293 173.825 176.117 0.002 0.000 1.020 102 I CA -2.709 58.598 61.300 0.012 0.000 1.088 102 I CB 2.430 40.445 38.000 0.026 0.000 1.267 102 I HN -0.148 nan 8.210 nan 0.000 0.430 103 P HA 0.267 nan 4.420 nan 0.000 0.280 103 P C -1.181 176.114 177.300 -0.009 0.000 1.244 103 P CA -0.437 62.676 63.100 0.023 0.000 0.784 103 P CB 1.150 32.880 31.700 0.050 0.000 0.913 104 L N 3.860 125.095 121.223 0.020 0.000 2.317 104 L HA 0.388 4.729 4.340 0.001 0.000 0.281 104 L C 0.239 177.192 176.870 0.140 0.000 1.024 104 L CA -0.605 54.234 54.840 -0.002 0.000 0.810 104 L CB 1.813 43.792 42.059 -0.133 0.000 1.240 104 L HN 0.163 nan 8.230 nan 0.000 0.427 105 V N 1.722 121.696 119.914 0.099 0.000 2.547 105 V HA 0.535 4.656 4.120 0.001 0.000 0.299 105 V C -0.103 176.069 176.094 0.129 0.000 1.040 105 V CA -0.601 61.754 62.300 0.091 0.000 0.913 105 V CB 2.054 33.858 31.823 -0.032 0.000 0.992 105 V HN 0.814 nan 8.190 nan 0.000 0.449 106 S N 2.603 118.302 115.700 -0.002 0.000 2.429 106 S HA 0.350 4.821 4.470 0.001 0.000 0.302 106 S C -0.350 174.198 174.600 -0.087 0.000 1.115 106 S CA -0.416 57.714 58.200 -0.117 0.000 1.095 106 S CB 0.972 64.065 63.200 -0.179 0.000 0.987 106 S HN 0.872 nan 8.310 nan 0.000 0.474 107 D N 3.144 123.495 120.400 -0.081 0.000 2.634 107 D HA 0.300 4.940 4.640 0.001 0.000 0.318 107 D C -1.303 174.967 176.300 -0.050 0.000 1.226 107 D CA -2.051 51.918 54.000 -0.052 0.000 0.899 107 D CB 0.767 41.556 40.800 -0.018 0.000 1.025 107 D HN 0.190 nan 8.370 nan 0.000 0.501 108 P HA -0.150 nan 4.420 nan 0.000 0.217 108 P C 0.687 177.967 177.300 -0.032 0.000 1.151 108 P CA 0.827 63.901 63.100 -0.043 0.000 0.828 108 P CB 0.292 31.975 31.700 -0.029 0.000 0.788 109 K N -0.595 119.793 120.400 -0.021 0.000 2.525 109 K HA 0.047 4.368 4.320 0.001 0.000 0.192 109 K C 0.572 177.162 176.600 -0.017 0.000 1.029 109 K CA -0.043 56.235 56.287 -0.015 0.000 1.029 109 K CB -0.180 32.318 32.500 -0.003 0.000 0.814 109 K HN -0.159 nan 8.250 nan 0.000 0.503 110 R N -0.894 119.591 120.500 -0.026 0.000 4.010 110 R HA -0.195 4.145 4.340 0.001 0.000 0.409 110 R C 1.518 177.810 176.300 -0.013 0.000 1.120 110 R CA 1.704 57.783 56.100 -0.035 0.000 1.244 110 R CB -3.036 27.234 30.300 -0.051 0.000 1.799 110 R HN 0.577 nan 8.270 nan 0.000 0.559 111 T N -2.503 112.058 114.554 0.012 0.000 2.788 111 T HA -0.037 4.313 4.350 0.001 0.000 0.268 111 T C 1.826 176.576 174.700 0.084 0.000 1.044 111 T CA 1.490 63.612 62.100 0.038 0.000 1.139 111 T CB -0.227 68.667 68.868 0.044 0.000 0.867 111 T HN 0.346 nan 8.240 nan 0.000 0.454 112 I N 1.991 122.624 120.570 0.104 0.000 2.179 112 I HA -0.099 4.072 4.170 0.001 0.000 0.242 112 I C 3.241 179.503 176.117 0.241 0.000 1.088 112 I CA 1.224 62.644 61.300 0.199 0.000 1.357 112 I CB -0.687 37.363 38.000 0.083 0.000 1.051 112 I HN 0.327 nan 8.210 nan 0.000 0.409 113 A N 0.280 123.129 122.820 0.049 0.000 1.902 113 A HA -0.244 4.076 4.320 0.001 0.000 0.217 113 A C 2.275 179.785 177.584 -0.122 0.000 1.181 113 A CA 1.530 53.391 52.037 -0.294 0.000 0.623 113 A CB -0.589 18.193 19.000 -0.363 0.000 0.818 113 A HN 0.478 nan 8.150 nan 0.000 0.443 114 Q N -0.651 119.130 119.800 -0.032 0.000 2.079 114 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 114 Q C 1.507 177.524 176.000 0.029 0.000 0.974 114 Q CA 1.351 57.149 55.803 -0.009 0.000 0.840 114 Q CB -0.224 28.511 28.738 -0.004 0.000 0.898 114 Q HN 0.569 nan 8.270 nan 0.000 0.430 115 D N -0.266 120.187 120.400 0.089 0.000 2.144 115 D HA -0.142 4.498 4.640 0.001 0.000 0.199 115 D C 1.040 177.338 176.300 -0.003 0.000 0.984 115 D CA 1.207 55.251 54.000 0.074 0.000 0.834 115 D CB 0.053 40.949 40.800 0.160 0.000 0.955 115 D HN 0.285 nan 8.370 nan 0.000 0.465 116 Y N -0.423 119.834 120.300 -0.071 0.000 2.466 116 Y HA 0.259 4.809 4.550 0.001 0.000 0.272 116 Y C 1.833 177.701 175.900 -0.054 0.000 1.169 116 Y CA 0.338 58.334 58.100 -0.174 0.000 1.285 116 Y CB 0.402 38.682 38.460 -0.300 0.000 1.078 116 Y HN 0.004 nan 8.280 nan 0.000 0.523 117 G N 0.275 109.118 108.800 0.071 0.000 2.168 117 G HA2 -0.321 3.640 3.960 0.001 0.000 0.263 117 G HA3 -0.321 3.640 3.960 0.001 0.000 0.263 117 G C 0.748 175.707 174.900 0.099 0.000 0.977 117 G CA 0.665 45.813 45.100 0.081 0.000 0.659 117 G HN 0.600 nan 8.290 nan 0.000 0.533 118 V N -1.941 117.970 119.914 -0.004 0.000 3.252 118 V HA 0.745 4.865 4.120 0.001 0.000 0.350 118 V C 0.632 176.640 176.094 -0.142 0.000 1.329 118 V CA -0.246 62.035 62.300 -0.033 0.000 1.258 118 V CB 0.428 32.095 31.823 -0.260 0.000 1.208 118 V HN 0.526 nan 8.190 nan 0.000 0.462 119 L N 1.754 122.915 121.223 -0.103 0.000 2.276 119 L HA 0.464 4.804 4.340 0.001 0.000 0.286 119 L C 0.511 177.276 176.870 -0.176 0.000 1.061 119 L CA -0.112 54.622 54.840 -0.177 0.000 0.807 119 L CB 1.157 43.142 42.059 -0.122 0.000 1.177 119 L HN 0.356 nan 8.230 nan 0.000 0.429 120 K N 4.979 125.119 120.400 -0.434 0.000 2.518 120 K HA 0.328 4.649 4.320 0.001 0.000 0.244 120 K C 1.234 177.696 176.600 -0.230 0.000 1.232 120 K CA 0.483 56.454 56.287 -0.527 0.000 1.189 120 K CB 0.090 31.929 32.500 -1.102 0.000 1.737 120 K HN 0.902 nan 8.250 nan 0.000 0.333 121 A N 2.702 125.458 122.820 -0.106 0.000 1.826 121 A HA -0.345 3.976 4.320 0.001 0.000 0.267 121 A C 1.547 179.091 177.584 -0.067 0.000 2.510 121 A CA 2.584 54.583 52.037 -0.064 0.000 0.865 121 A CB -1.079 17.910 19.000 -0.019 0.000 0.830 121 A HN 0.936 nan 8.150 nan 0.000 0.508 122 D N -0.479 119.894 120.400 -0.045 0.000 2.417 122 D HA -0.156 4.485 4.640 0.001 0.000 0.225 122 D C 0.969 177.237 176.300 -0.054 0.000 0.983 122 D CA 1.547 55.525 54.000 -0.036 0.000 0.949 122 D CB -0.337 40.456 40.800 -0.010 0.000 0.879 122 D HN 0.813 nan 8.370 nan 0.000 0.520 123 E N -1.450 118.696 120.200 -0.090 0.000 2.712 123 E HA 0.214 4.564 4.350 0.001 0.000 0.221 123 E C 0.903 177.436 176.600 -0.111 0.000 0.943 123 E CA 0.171 56.515 56.400 -0.095 0.000 1.259 123 E CB 1.023 30.657 29.700 -0.110 0.000 1.167 123 E HN 0.261 nan 8.360 nan 0.000 0.569 124 G N 2.408 111.135 108.800 -0.121 0.000 2.283 124 G HA2 -0.249 3.712 3.960 0.001 0.000 0.280 124 G HA3 -0.249 3.712 3.960 0.001 0.000 0.280 124 G C 0.132 174.942 174.900 -0.150 0.000 1.029 124 G CA 0.583 45.612 45.100 -0.119 0.000 0.840 124 G HN 0.163 nan 8.290 nan 0.000 0.505 125 I N -0.028 120.416 120.570 -0.210 0.000 2.910 125 I HA 0.673 4.844 4.170 0.001 0.000 0.310 125 I C 0.710 176.618 176.117 -0.348 0.000 1.043 125 I CA -1.263 59.889 61.300 -0.245 0.000 1.053 125 I CB 1.772 39.630 38.000 -0.238 0.000 1.242 125 I HN 0.396 nan 8.210 nan 0.000 0.452 126 S N 2.626 118.139 115.700 -0.311 0.000 2.475 126 S HA 0.676 5.147 4.470 0.001 0.000 0.298 126 S C -0.399 174.051 174.600 -0.250 0.000 1.119 126 S CA -0.483 57.509 58.200 -0.347 0.000 1.085 126 S CB 1.072 64.069 63.200 -0.338 0.000 1.028 126 S HN 0.215 nan 8.310 nan 0.000 0.489 127 F N 1.551 121.448 119.950 -0.088 0.000 2.331 127 F HA 0.388 4.915 4.527 0.001 0.000 0.293 127 F C 1.671 177.494 175.800 0.037 0.000 1.277 127 F CA -0.747 57.246 58.000 -0.013 0.000 1.204 127 F CB 0.438 39.431 39.000 -0.012 0.000 1.374 127 F HN 0.515 nan 8.300 nan 0.000 0.520 128 R N 0.423 121.116 120.500 0.322 0.000 3.235 128 R HA 0.343 4.684 4.340 0.001 0.000 0.232 128 R C -0.118 176.295 176.300 0.188 0.000 1.475 128 R CA -0.316 55.938 56.100 0.256 0.000 1.405 128 R CB -0.333 30.102 30.300 0.225 0.000 1.266 128 R HN 0.673 nan 8.270 nan 0.000 0.650 129 G N 1.858 110.781 108.800 0.204 0.000 2.356 129 G HA2 0.491 4.451 3.960 0.001 0.000 0.322 129 G HA3 0.491 4.451 3.960 0.001 0.000 0.322 129 G C -1.101 173.791 174.900 -0.013 0.000 1.125 129 G CA -0.539 44.589 45.100 0.047 0.000 0.885 129 G HN 0.377 nan 8.290 nan 0.000 0.467 130 L N 1.579 122.604 121.223 -0.329 0.000 2.386 130 L HA 0.837 5.177 4.340 0.001 0.000 0.271 130 L C -1.548 175.004 176.870 -0.531 0.000 0.993 130 L CA -1.011 53.712 54.840 -0.195 0.000 0.819 130 L CB 1.655 43.718 42.059 0.008 0.000 1.294 130 L HN 0.424 nan 8.230 nan 0.000 0.414 131 F N 5.610 125.701 119.950 0.236 0.000 2.529 131 F HA 0.500 5.028 4.527 0.001 0.000 0.320 131 F C -0.270 175.683 175.800 0.256 0.000 1.118 131 F CA -0.721 57.452 58.000 0.288 0.000 0.915 131 F CB 1.957 41.228 39.000 0.452 0.000 1.161 131 F HN 0.281 nan 8.300 nan 0.000 0.445 132 I N 5.214 125.981 120.570 0.328 0.000 2.339 132 I HA 0.641 4.812 4.170 0.001 0.000 0.290 132 I C -1.162 175.045 176.117 0.151 0.000 0.994 132 I CA -0.938 60.524 61.300 0.269 0.000 1.191 132 I CB 0.556 38.733 38.000 0.295 0.000 1.343 132 I HN 0.460 nan 8.210 nan 0.000 0.458 133 I N 6.745 127.371 120.570 0.092 0.000 2.465 133 I HA 0.410 4.581 4.170 0.001 0.000 0.291 133 I C -0.704 175.128 176.117 -0.475 0.000 1.014 133 I CA -0.978 60.262 61.300 -0.101 0.000 1.093 133 I CB 1.691 39.696 38.000 0.008 0.000 1.267 133 I HN 0.628 nan 8.210 nan 0.000 0.431 134 D N 3.158 123.108 120.400 -0.749 0.000 2.360 134 D HA -0.010 4.631 4.640 0.001 0.000 0.242 134 D C 0.751 176.667 176.300 -0.641 0.000 1.184 134 D CA -0.434 52.745 54.000 -1.368 0.000 0.930 134 D CB 0.610 40.924 40.800 -0.810 0.000 1.161 134 D HN 0.640 nan 8.370 nan 0.000 0.447 135 D N -0.077 120.057 120.400 -0.444 0.000 2.389 135 D HA -0.220 4.420 4.640 0.001 0.000 0.221 135 D C 0.859 177.113 176.300 -0.077 0.000 0.974 135 D CA 1.074 55.019 54.000 -0.090 0.000 0.923 135 D CB -0.261 40.589 40.800 0.082 0.000 0.892 135 D HN 0.523 nan 8.370 nan 0.000 0.518 136 K N -0.978 119.350 120.400 -0.119 0.000 2.361 136 K HA 0.268 4.589 4.320 0.001 0.000 0.194 136 K C 1.301 177.847 176.600 -0.090 0.000 1.032 136 K CA 0.464 56.703 56.287 -0.080 0.000 1.048 136 K CB 0.633 33.091 32.500 -0.069 0.000 0.842 136 K HN 0.254 nan 8.250 nan 0.000 0.526 137 G N 2.403 111.129 108.800 -0.124 0.000 2.175 137 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 137 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 137 G C 0.177 175.024 174.900 -0.089 0.000 0.982 137 G CA 0.241 45.282 45.100 -0.099 0.000 0.641 137 G HN 0.390 nan 8.290 nan 0.000 0.527 138 I N -0.673 119.832 120.570 -0.109 0.000 2.440 138 I HA 0.813 4.984 4.170 0.001 0.000 0.294 138 I C 0.552 176.616 176.117 -0.089 0.000 0.995 138 I CA -1.403 59.849 61.300 -0.080 0.000 1.306 138 I CB 1.197 39.149 38.000 -0.080 0.000 1.407 138 I HN 0.028 nan 8.210 nan 0.000 0.501 139 L N 6.646 127.853 121.223 -0.027 0.000 2.499 139 L HA 0.250 4.591 4.340 0.001 0.000 0.273 139 L C 0.840 177.677 176.870 -0.055 0.000 1.195 139 L CA 0.693 55.542 54.840 0.014 0.000 0.882 139 L CB 0.102 42.216 42.059 0.091 0.000 1.133 139 L HN 0.710 nan 8.230 nan 0.000 0.483 140 R N 2.077 122.493 120.500 -0.140 0.000 2.342 140 R HA 0.302 4.643 4.340 0.001 0.000 0.204 140 R C -0.271 175.901 176.300 -0.213 0.000 0.882 140 R CA 0.169 56.047 56.100 -0.371 0.000 1.041 140 R CB 0.075 29.789 30.300 -0.976 0.000 1.188 140 R HN 0.650 nan 8.270 nan 0.000 0.598 141 Q N 0.901 120.692 119.800 -0.016 0.000 2.327 141 Q HA 0.303 4.644 4.340 0.001 0.000 0.265 141 Q C -1.762 174.342 176.000 0.173 0.000 0.993 141 Q CA -0.361 55.539 55.803 0.162 0.000 0.885 141 Q CB 2.260 31.191 28.738 0.320 0.000 1.379 141 Q HN 0.103 nan 8.270 nan 0.000 0.408 142 I N 2.048 122.703 120.570 0.143 0.000 2.569 142 I HA 0.698 4.869 4.170 0.001 0.000 0.296 142 I C -1.520 174.563 176.117 -0.057 0.000 1.028 142 I CA -0.149 61.165 61.300 0.023 0.000 1.082 142 I CB 2.302 40.432 38.000 0.217 0.000 1.264 142 I HN 0.565 nan 8.210 nan 0.000 0.429 143 T N 8.109 122.534 114.554 -0.216 0.000 2.991 143 T HA 0.584 4.935 4.350 0.001 0.000 0.303 143 T C -0.531 174.088 174.700 -0.135 0.000 1.015 143 T CA -0.420 61.616 62.100 -0.106 0.000 1.007 143 T CB 1.500 70.351 68.868 -0.028 0.000 1.034 143 T HN 0.417 nan 8.240 nan 0.000 0.446 144 I N 2.272 122.802 120.570 -0.066 0.000 2.466 144 I HA 0.536 4.706 4.170 0.001 0.000 0.289 144 I C -0.785 175.311 176.117 -0.035 0.000 1.026 144 I CA -0.999 60.277 61.300 -0.041 0.000 1.078 144 I CB 1.760 39.734 38.000 -0.043 0.000 1.249 144 I HN 0.431 nan 8.210 nan 0.000 0.429 145 N N 3.358 122.062 118.700 0.007 0.000 2.417 145 N HA 0.284 5.024 4.740 0.001 0.000 0.300 145 N C -0.440 175.074 175.510 0.006 0.000 1.102 145 N CA -0.441 52.615 53.050 0.009 0.000 0.886 145 N CB 1.602 40.121 38.487 0.053 0.000 1.203 145 N HN 0.555 nan 8.380 nan 0.000 0.496 146 D N 0.546 120.931 120.400 -0.026 0.000 2.363 146 D HA 0.054 4.694 4.640 0.001 0.000 0.240 146 D C 1.421 177.802 176.300 0.135 0.000 1.236 146 D CA -0.137 53.863 54.000 0.001 0.000 0.927 146 D CB 0.944 41.737 40.800 -0.012 0.000 1.150 146 D HN 0.324 nan 8.370 nan 0.000 0.458 147 L N 1.914 123.269 121.223 0.220 0.000 1.971 147 L HA -0.137 4.204 4.340 0.001 0.000 0.215 147 L C -0.365 176.599 176.870 0.158 0.000 1.072 147 L CA 1.452 56.416 54.840 0.208 0.000 0.758 147 L CB -1.789 40.392 42.059 0.203 0.000 0.889 147 L HN 0.528 nan 8.230 nan 0.000 0.433 148 P HA -0.112 nan 4.420 nan 0.000 0.220 148 P C 0.338 177.696 177.300 0.096 0.000 1.144 148 P CA 1.228 64.394 63.100 0.111 0.000 0.800 148 P CB 0.034 31.785 31.700 0.086 0.000 0.772 149 V N 1.123 121.089 119.914 0.087 0.000 2.294 149 V HA 0.446 4.567 4.120 0.001 0.000 0.272 149 V C 1.152 177.293 176.094 0.078 0.000 1.027 149 V CA -0.744 61.598 62.300 0.070 0.000 0.823 149 V CB 0.622 32.474 31.823 0.048 0.000 1.030 149 V HN 0.042 nan 8.190 nan 0.000 0.457 150 G N 4.617 113.463 108.800 0.077 0.000 2.614 150 G HA2 0.307 4.267 3.960 0.001 0.000 0.239 150 G HA3 0.307 4.267 3.960 0.001 0.000 0.239 150 G C 0.137 175.068 174.900 0.051 0.000 1.240 150 G CA -0.340 44.805 45.100 0.076 0.000 0.842 150 G HN 0.663 nan 8.290 nan 0.000 0.584 151 R N -0.448 120.085 120.500 0.055 0.000 2.574 151 R HA 0.452 4.793 4.340 0.001 0.000 0.266 151 R C 0.325 176.616 176.300 -0.015 0.000 1.157 151 R CA -0.325 55.799 56.100 0.039 0.000 1.187 151 R CB 0.691 31.040 30.300 0.080 0.000 1.179 151 R HN 0.456 nan 8.270 nan 0.000 0.600 152 S N 0.083 115.773 115.700 -0.016 0.000 2.532 152 S HA 0.128 4.598 4.470 0.001 0.000 0.318 152 S C 0.963 175.506 174.600 -0.096 0.000 1.083 152 S CA -0.741 57.423 58.200 -0.059 0.000 1.131 152 S CB 0.925 64.112 63.200 -0.023 0.000 0.973 152 S HN 0.420 nan 8.310 nan 0.000 0.468 153 V N 4.443 124.203 119.914 -0.257 0.000 2.828 153 V HA -0.117 4.004 4.120 0.001 0.000 0.260 153 V C 1.932 177.975 176.094 -0.084 0.000 1.101 153 V CA 1.835 63.923 62.300 -0.352 0.000 1.123 153 V CB -0.463 30.991 31.823 -0.614 0.000 0.704 153 V HN 0.757 nan 8.190 nan 0.000 0.493 154 D N -0.385 119.972 120.400 -0.071 0.000 2.137 154 D HA -0.115 4.525 4.640 0.001 0.000 0.202 154 D C 2.208 178.510 176.300 0.004 0.000 0.970 154 D CA 0.958 54.933 54.000 -0.042 0.000 0.837 154 D CB 0.056 40.823 40.800 -0.055 0.000 0.981 154 D HN 0.409 nan 8.370 nan 0.000 0.475 155 E N 0.886 121.100 120.200 0.024 0.000 2.160 155 E HA -0.140 4.211 4.350 0.001 0.000 0.195 155 E C 1.945 178.615 176.600 0.117 0.000 0.991 155 E CA 0.597 57.033 56.400 0.059 0.000 0.810 155 E CB -0.144 29.589 29.700 0.056 0.000 0.742 155 E HN 0.140 nan 8.360 nan 0.000 0.466 156 I N 0.127 120.796 120.570 0.166 0.000 2.233 156 I HA -0.172 3.999 4.170 0.001 0.000 0.243 156 I C 2.278 178.544 176.117 0.249 0.000 1.093 156 I CA 0.631 62.098 61.300 0.278 0.000 1.380 156 I CB -1.293 36.974 38.000 0.444 0.000 1.067 156 I HN 0.210 nan 8.210 nan 0.000 0.413 157 L N 0.962 122.270 121.223 0.143 0.000 1.990 157 L HA -0.243 4.098 4.340 0.001 0.000 0.213 157 L C 2.850 179.729 176.870 0.015 0.000 1.072 157 L CA 1.950 56.748 54.840 -0.070 0.000 0.755 157 L CB -0.711 41.234 42.059 -0.191 0.000 0.889 157 L HN 0.174 nan 8.230 nan 0.000 0.432 158 R N -0.859 119.668 120.500 0.045 0.000 2.094 158 R HA -0.222 4.119 4.340 0.001 0.000 0.239 158 R C 2.313 178.706 176.300 0.156 0.000 1.137 158 R CA 2.212 58.368 56.100 0.094 0.000 0.943 158 R CB -0.450 29.894 30.300 0.075 0.000 0.850 158 R HN 0.387 nan 8.270 nan 0.000 0.433 159 L N -0.191 121.121 121.223 0.149 0.000 1.994 159 L HA -0.175 4.166 4.340 0.001 0.000 0.208 159 L C 2.476 179.491 176.870 0.243 0.000 1.071 159 L CA 1.099 56.034 54.840 0.158 0.000 0.745 159 L CB -0.495 41.726 42.059 0.270 0.000 0.892 159 L HN 0.062 nan 8.230 nan 0.000 0.431 160 V N -0.370 119.711 119.914 0.278 0.000 2.546 160 V HA -0.339 3.782 4.120 0.001 0.000 0.254 160 V C 2.407 178.527 176.094 0.045 0.000 1.076 160 V CA 1.791 64.220 62.300 0.214 0.000 1.087 160 V CB -0.637 31.307 31.823 0.202 0.000 0.674 160 V HN 0.531 nan 8.190 nan 0.000 0.470 161 Q N -0.521 119.325 119.800 0.077 0.000 2.061 161 Q HA 0.030 4.370 4.340 0.001 0.000 0.195 161 Q C 2.498 178.519 176.000 0.034 0.000 0.967 161 Q CA 1.269 57.130 55.803 0.096 0.000 0.829 161 Q CB -0.393 28.461 28.738 0.192 0.000 0.900 161 Q HN 0.615 nan 8.270 nan 0.000 0.450 162 A N 0.580 123.342 122.820 -0.096 0.000 1.948 162 A HA -0.199 4.122 4.320 0.001 0.000 0.220 162 A C 1.744 179.053 177.584 -0.458 0.000 1.177 162 A CA 1.330 52.931 52.037 -0.728 0.000 0.636 162 A CB -0.655 17.930 19.000 -0.692 0.000 0.815 162 A HN 0.261 nan 8.150 nan 0.000 0.449 163 F N -0.146 119.746 119.950 -0.097 0.000 2.098 163 F HA -0.121 4.406 4.527 0.001 0.000 0.294 163 F C 2.709 178.506 175.800 -0.005 0.000 1.107 163 F CA 1.711 59.709 58.000 -0.004 0.000 1.234 163 F CB -0.844 38.238 39.000 0.137 0.000 1.002 163 F HN 0.263 nan 8.300 nan 0.000 0.472 164 Q N -1.071 118.768 119.800 0.065 0.000 2.308 164 Q HA -0.245 4.095 4.340 0.001 0.000 0.209 164 Q C 2.063 178.128 176.000 0.108 0.000 0.985 164 Q CA 1.560 57.366 55.803 0.004 0.000 0.881 164 Q CB -0.480 28.178 28.738 -0.133 0.000 0.917 164 Q HN 0.438 nan 8.270 nan 0.000 0.443 165 F N 1.173 121.083 119.950 -0.067 0.000 2.128 165 F HA -0.180 4.347 4.527 0.001 0.000 0.295 165 F C 2.623 178.414 175.800 -0.015 0.000 1.100 165 F CA 1.800 59.745 58.000 -0.091 0.000 1.260 165 F CB -0.513 38.274 39.000 -0.355 0.000 1.009 165 F HN 0.067 nan 8.300 nan 0.000 0.476 166 T N -2.303 112.232 114.554 -0.032 0.000 2.833 166 T HA -0.183 4.167 4.350 0.001 0.000 0.269 166 T C 1.633 176.324 174.700 -0.016 0.000 1.054 166 T CA 1.557 63.623 62.100 -0.058 0.000 1.135 166 T CB -0.696 68.177 68.868 0.008 0.000 0.869 166 T HN 0.205 nan 8.240 nan 0.000 0.466 167 D N 1.912 122.349 120.400 0.062 0.000 2.123 167 D HA -0.037 4.604 4.640 0.001 0.000 0.196 167 D C 1.924 178.222 176.300 -0.003 0.000 0.992 167 D CA 1.216 55.259 54.000 0.073 0.000 0.833 167 D CB -0.149 40.743 40.800 0.154 0.000 0.954 167 D HN 0.524 nan 8.370 nan 0.000 0.455 168 K N -0.950 119.432 120.400 -0.031 0.000 2.374 168 K HA 0.085 4.405 4.320 0.001 0.000 0.196 168 K C 0.558 176.879 176.600 -0.466 0.000 1.023 168 K CA 0.233 56.415 56.287 -0.175 0.000 1.103 168 K CB 0.447 32.859 32.500 -0.146 0.000 0.848 168 K HN 0.198 nan 8.250 nan 0.000 0.528 169 H N -1.772 117.095 119.070 -0.337 0.000 3.771 169 H HA 0.188 4.744 4.556 0.001 0.000 0.260 169 H C 0.650 175.847 175.328 -0.219 0.000 1.158 169 H CA 0.070 55.909 56.048 -0.349 0.000 1.170 169 H CB 1.229 30.587 29.762 -0.673 0.000 1.539 169 H HN 0.172 nan 8.280 nan 0.000 0.634 170 G N 1.288 110.047 108.800 -0.069 0.000 2.366 170 G HA2 -0.310 3.651 3.960 0.001 0.000 0.299 170 G HA3 -0.310 3.651 3.960 0.001 0.000 0.299 170 G C -0.157 174.726 174.900 -0.029 0.000 1.020 170 G CA 0.824 45.900 45.100 -0.041 0.000 1.026 170 G HN 0.479 nan 8.290 nan 0.000 0.512 171 E N -0.736 119.441 120.200 -0.038 0.000 2.294 171 E HA 0.384 4.735 4.350 0.001 0.000 0.272 171 E C 0.465 177.061 176.600 -0.007 0.000 0.896 171 E CA -0.720 55.677 56.400 -0.006 0.000 0.802 171 E CB 2.162 31.890 29.700 0.047 0.000 1.267 171 E HN 0.678 nan 8.360 nan 0.000 0.406 172 V N 0.777 120.658 119.914 -0.055 0.000 2.843 172 V HA 0.224 4.345 4.120 0.001 0.000 0.305 172 V C 0.085 176.075 176.094 -0.173 0.000 1.065 172 V CA -0.487 61.748 62.300 -0.108 0.000 1.116 172 V CB 0.749 32.507 31.823 -0.108 0.000 0.968 172 V HN 0.694 nan 8.190 nan 0.000 0.487 173 C N 7.813 126.938 119.300 -0.291 0.000 2.325 173 C HA 0.562 5.023 4.460 0.001 0.000 0.347 173 C C -1.066 173.812 174.990 -0.186 0.000 1.263 173 C CA -0.641 58.118 59.018 -0.431 0.000 1.806 173 C CB -0.031 27.125 27.740 -0.973 0.000 2.405 173 C HN 0.977 nan 8.230 nan 0.000 0.537 174 P HA 0.270 nan 4.420 nan 0.000 0.277 174 P C -0.249 177.102 177.300 0.086 0.000 1.276 174 P CA -0.079 63.016 63.100 -0.008 0.000 0.788 174 P CB 0.559 32.268 31.700 0.015 0.000 1.114 175 A N -0.625 122.243 122.820 0.080 0.000 2.547 175 A HA 0.343 4.663 4.320 0.001 0.000 0.233 175 A C 1.584 179.228 177.584 0.101 0.000 1.067 175 A CA 0.787 52.873 52.037 0.081 0.000 0.763 175 A CB -1.631 17.413 19.000 0.075 0.000 1.007 175 A HN 0.928 nan 8.150 nan 0.000 0.506 176 G N -0.239 108.609 108.800 0.079 0.000 2.230 176 G HA2 -0.339 3.622 3.960 0.001 0.000 0.270 176 G HA3 -0.339 3.622 3.960 0.001 0.000 0.270 176 G C 0.392 175.329 174.900 0.062 0.000 0.987 176 G CA 0.957 46.091 45.100 0.056 0.000 0.664 176 G HN 1.610 nan 8.290 nan 0.000 0.539 177 W N 1.204 122.458 121.300 -0.076 0.000 2.470 177 W HA 0.391 5.051 4.660 0.001 0.000 0.341 177 W C 0.636 177.075 176.519 -0.132 0.000 1.199 177 W CA 1.063 58.338 57.345 -0.116 0.000 1.339 177 W CB 0.409 29.775 29.460 -0.156 0.000 1.178 177 W HN 0.244 nan 8.180 nan 0.000 0.578 178 K N 5.934 125.539 120.400 -1.326 0.000 2.568 178 K HA 0.217 4.537 4.320 0.001 0.000 0.273 178 K C -2.581 172.803 176.600 -2.027 0.000 0.951 178 K CA -2.028 53.466 56.287 -1.321 0.000 0.854 178 K CB 1.853 33.996 32.500 -0.594 0.000 1.424 178 K HN 0.138 nan 8.250 nan 0.000 0.427 179 P HA -0.116 nan 4.420 nan 0.000 0.260 179 P C 0.491 177.429 177.300 -0.603 0.000 1.185 179 P CA 1.270 63.851 63.100 -0.865 0.000 0.763 179 P CB 0.457 31.951 31.700 -0.343 0.000 0.776 180 G N 2.355 110.860 108.800 -0.492 0.000 2.391 180 G HA2 -0.200 3.760 3.960 0.001 0.000 0.204 180 G HA3 -0.200 3.760 3.960 0.001 0.000 0.204 180 G C 0.381 175.088 174.900 -0.322 0.000 1.012 180 G CA -0.140 44.773 45.100 -0.311 0.000 0.651 180 G HN 0.569 nan 8.290 nan 0.000 0.494 181 S N 2.094 117.470 115.700 -0.540 0.000 2.566 181 S HA 0.381 4.852 4.470 0.001 0.000 0.280 181 S C 0.044 174.559 174.600 -0.142 0.000 1.343 181 S CA -0.001 57.955 58.200 -0.405 0.000 1.036 181 S CB 0.609 63.412 63.200 -0.663 0.000 0.866 181 S HN 0.423 nan 8.310 nan 0.000 0.526 182 D N 2.165 122.568 120.400 0.005 0.000 2.382 182 D HA 0.270 4.911 4.640 0.001 0.000 0.245 182 D C 0.433 176.894 176.300 0.267 0.000 1.120 182 D CA 0.208 54.290 54.000 0.136 0.000 0.890 182 D CB 0.769 41.653 40.800 0.139 0.000 1.201 182 D HN 0.554 nan 8.370 nan 0.000 0.433 183 T N -1.001 113.689 114.554 0.228 0.000 2.950 183 T HA 0.575 4.926 4.350 0.001 0.000 0.288 183 T C 0.173 174.873 174.700 0.000 0.000 1.035 183 T CA -0.988 61.190 62.100 0.130 0.000 1.028 183 T CB 1.911 70.894 68.868 0.192 0.000 1.109 183 T HN 0.252 nan 8.240 nan 0.000 0.514 184 I N 0.746 121.150 120.570 -0.275 0.000 2.509 184 I HA 0.418 4.588 4.170 0.001 0.000 0.293 184 I C -0.755 175.230 176.117 -0.221 0.000 1.020 184 I CA -1.196 59.828 61.300 -0.459 0.000 1.088 184 I CB 1.826 39.094 38.000 -1.220 0.000 1.267 184 I HN 0.724 nan 8.210 nan 0.000 0.430 185 K N 8.785 129.109 120.400 -0.127 0.000 2.349 185 K HA 0.285 4.605 4.320 0.001 0.000 0.288 185 K C -2.010 174.565 176.600 -0.042 0.000 1.058 185 K CA -1.403 54.853 56.287 -0.051 0.000 0.953 185 K CB 0.490 32.987 32.500 -0.006 0.000 0.997 185 K HN 0.393 nan 8.250 nan 0.000 0.477 186 P HA -0.092 nan 4.420 nan 0.000 0.246 186 P C -0.937 176.376 177.300 0.022 0.000 1.675 186 P CA 0.602 63.701 63.100 -0.001 0.000 0.908 186 P CB 0.025 31.721 31.700 -0.006 0.000 1.890 187 D N -0.531 119.892 120.400 0.038 0.000 2.581 187 D HA 0.075 4.716 4.640 0.001 0.000 0.232 187 D C 1.275 177.621 176.300 0.077 0.000 1.143 187 D CA -0.711 53.318 54.000 0.048 0.000 0.881 187 D CB 2.726 43.549 40.800 0.038 0.000 1.500 187 D HN -0.266 nan 8.370 nan 0.000 0.458 188 V N 2.522 122.477 119.914 0.069 0.000 2.332 188 V HA -0.196 3.924 4.120 0.001 0.000 0.248 188 V C 1.864 178.019 176.094 0.101 0.000 1.055 188 V CA 1.554 63.904 62.300 0.082 0.000 1.038 188 V CB -0.517 31.339 31.823 0.054 0.000 0.651 188 V HN 0.544 nan 8.190 nan 0.000 0.450 189 N N 0.134 118.883 118.700 0.083 0.000 2.414 189 N HA 0.011 4.751 4.740 0.001 0.000 0.189 189 N C 1.636 177.202 175.510 0.094 0.000 1.039 189 N CA 0.483 53.585 53.050 0.086 0.000 0.889 189 N CB -0.231 38.292 38.487 0.060 0.000 1.085 189 N HN 0.393 nan 8.380 nan 0.000 0.442 190 K N 1.698 122.139 120.400 0.069 0.000 2.642 190 K HA -0.038 4.282 4.320 0.001 0.000 0.194 190 K C 1.579 178.214 176.600 0.059 0.000 1.039 190 K CA 0.676 56.997 56.287 0.058 0.000 0.947 190 K CB -0.115 32.410 32.500 0.040 0.000 0.784 190 K HN 0.242 nan 8.250 nan 0.000 0.491 191 S N -0.171 115.587 115.700 0.097 0.000 2.483 191 S HA 0.030 4.500 4.470 0.001 0.000 0.221 191 S C 1.469 176.147 174.600 0.129 0.000 1.030 191 S CA -0.213 58.029 58.200 0.069 0.000 0.925 191 S CB 0.227 63.560 63.200 0.222 0.000 0.795 191 S HN 0.144 nan 8.310 nan 0.000 0.511 192 K N 1.923 122.479 120.400 0.259 0.000 2.211 192 K HA -0.019 4.302 4.320 0.001 0.000 0.203 192 K C 1.450 178.144 176.600 0.157 0.000 1.050 192 K CA 1.071 57.538 56.287 0.300 0.000 0.945 192 K CB -0.401 32.224 32.500 0.209 0.000 0.732 192 K HN 0.646 nan 8.250 nan 0.000 0.451 193 E N 0.059 120.318 120.200 0.098 0.000 2.455 193 E HA -0.197 4.154 4.350 0.001 0.000 0.202 193 E C 1.317 177.944 176.600 0.044 0.000 1.045 193 E CA 0.941 57.377 56.400 0.060 0.000 0.872 193 E CB -0.192 29.541 29.700 0.054 0.000 0.792 193 E HN 0.437 nan 8.360 nan 0.000 0.542 194 Y N -1.006 119.218 120.300 -0.126 0.000 2.638 194 Y HA 0.111 4.662 4.550 0.001 0.000 0.275 194 Y C 1.451 177.245 175.900 -0.176 0.000 1.122 194 Y CA 0.027 57.999 58.100 -0.214 0.000 1.266 194 Y CB 0.066 38.290 38.460 -0.395 0.000 1.317 194 Y HN -0.166 nan 8.280 nan 0.000 0.501 195 F N 0.873 120.929 119.950 0.177 0.000 2.259 195 F HA -0.084 4.443 4.527 0.001 0.000 0.298 195 F C 2.820 178.605 175.800 -0.025 0.000 1.088 195 F CA 1.474 59.528 58.000 0.090 0.000 1.358 195 F CB -0.995 38.095 39.000 0.151 0.000 1.040 195 F HN 0.220 nan 8.300 nan 0.000 0.505 196 S N -0.063 115.729 115.700 0.152 0.000 2.387 196 S HA -0.191 4.280 4.470 0.001 0.000 0.226 196 S C 1.661 176.258 174.600 -0.004 0.000 1.026 196 S CA 0.651 58.893 58.200 0.070 0.000 0.972 196 S CB -0.628 62.608 63.200 0.061 0.000 0.814 196 S HN 0.373 nan 8.310 nan 0.000 0.477 197 K N 0.801 121.162 120.400 -0.064 0.000 3.025 197 K HA 0.125 4.445 4.320 0.001 0.000 0.260 197 K C 0.774 177.272 176.600 -0.170 0.000 1.023 197 K CA -0.030 56.191 56.287 -0.111 0.000 1.194 197 K CB -0.026 32.398 32.500 -0.126 0.000 1.094 197 K HN 0.350 nan 8.250 nan 0.000 0.460 198 Q N 0.033 119.759 119.800 -0.125 0.000 2.570 198 Q HA 0.092 4.433 4.340 0.001 0.000 0.222 198 Q C 0.012 175.981 176.000 -0.053 0.000 0.769 198 Q CA 0.530 56.260 55.803 -0.122 0.000 0.934 198 Q CB 0.791 29.452 28.738 -0.129 0.000 1.309 198 Q HN 0.248 nan 8.270 nan 0.000 0.565 199 K N 0.000 120.387 120.400 -0.022 0.000 2.780 199 K HA 0.000 4.321 4.320 0.001 0.000 0.191 199 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 199 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543