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 1nu1_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.235 63.200 0.059 0.000 0.593 2 D N 0.995 121.408 120.400 0.021 0.000 2.981 2 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 2 D C -0.406 175.900 176.300 0.011 0.000 1.049 2 D CA 1.526 55.534 54.000 0.015 0.000 1.003 2 D CB -1.228 39.583 40.800 0.019 0.000 1.085 2 D HN 0.542 nan 8.370 nan 0.000 0.432 3 L N -0.339 120.888 121.223 0.006 0.000 2.350 3 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 3 L C 0.044 176.899 176.870 -0.025 0.000 1.015 3 L CA -0.590 54.250 54.840 0.001 0.000 0.821 3 L CB 2.628 44.693 42.059 0.010 0.000 1.370 3 L HN -0.127 nan 8.230 nan 0.000 0.416 4 E N 0.730 120.902 120.200 -0.047 0.000 2.447 4 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 4 E C -1.983 174.519 176.600 -0.163 0.000 1.053 4 E CA -0.792 55.536 56.400 -0.120 0.000 0.840 4 E CB 3.277 32.873 29.700 -0.174 0.000 1.409 4 E HN 0.269 nan 8.360 nan 0.000 0.461 5 L N 0.729 121.799 121.223 -0.255 0.000 2.388 5 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 5 L C -1.574 175.114 176.870 -0.303 0.000 0.998 5 L CA -0.222 54.487 54.840 -0.218 0.000 0.817 5 L CB 1.685 43.633 42.059 -0.185 0.000 1.338 5 L HN 0.542 nan 8.230 nan 0.000 0.414 6 H N 2.877 122.023 119.070 0.127 0.000 2.472 6 H HA 0.566 5.122 4.556 -0.000 0.000 0.338 6 H C -2.211 173.284 175.328 0.279 0.000 1.133 6 H CA -1.578 54.586 56.048 0.194 0.000 1.216 6 H CB 0.792 30.622 29.762 0.114 0.000 1.497 6 H HN 0.502 nan 8.280 nan 0.000 0.500 7 P HA -0.018 nan 4.420 nan 0.000 0.266 7 P C -2.304 175.117 177.300 0.202 0.000 1.193 7 P CA -0.679 62.587 63.100 0.277 0.000 0.770 7 P CB 0.053 31.902 31.700 0.248 0.000 0.836 8 P HA 0.175 nan 4.420 nan 0.000 0.279 8 P C -0.414 176.805 177.300 -0.135 0.000 1.276 8 P CA -0.441 62.608 63.100 -0.085 0.000 0.801 8 P CB 0.562 32.069 31.700 -0.320 0.000 1.127 9 S N 0.187 115.772 115.700 -0.192 0.000 3.869 9 S HA 0.234 4.704 4.470 -0.000 0.000 0.241 9 S C -0.693 173.758 174.600 -0.249 0.000 1.363 9 S CA -0.335 57.793 58.200 -0.121 0.000 0.894 9 S CB -1.758 61.401 63.200 -0.069 0.000 1.519 9 S HN 0.158 nan 8.310 nan 0.000 0.470 10 Y N 3.537 123.708 120.300 -0.216 0.000 2.537 10 Y HA 0.212 4.762 4.550 -0.000 0.000 0.339 10 Y C -1.940 173.543 175.900 -0.696 0.000 1.066 10 Y CA -2.027 55.728 58.100 -0.575 0.000 1.357 10 Y CB 0.241 38.095 38.460 -1.009 0.000 1.175 10 Y HN 0.435 nan 8.280 nan 0.000 0.525 11 P HA -0.027 nan 4.420 nan 0.000 0.241 11 P C -0.909 176.216 177.300 -0.292 0.000 1.760 11 P CA -0.350 62.597 63.100 -0.254 0.000 1.081 11 P CB -0.452 31.145 31.700 -0.170 0.000 1.975 12 W N 0.408 121.591 121.300 -0.196 0.000 2.005 12 W HA 0.092 4.752 4.660 -0.000 0.000 0.358 12 W C 1.963 178.336 176.519 -0.243 0.000 1.343 12 W CA 0.124 57.284 57.345 -0.308 0.000 1.355 12 W CB -0.494 28.546 29.460 -0.700 0.000 1.263 12 W HN 0.074 nan 8.180 nan 0.000 0.643 13 S N 0.224 115.978 115.700 0.091 0.000 2.631 13 S HA -0.077 4.393 4.470 -0.000 0.000 0.217 13 S C 0.700 175.397 174.600 0.162 0.000 0.958 13 S CA 0.225 58.492 58.200 0.111 0.000 0.920 13 S CB -0.735 62.550 63.200 0.142 0.000 0.776 13 S HN 0.537 nan 8.310 nan 0.000 0.517 14 H N -1.162 118.015 119.070 0.178 0.000 2.665 14 H HA 0.404 4.960 4.556 -0.000 0.000 0.248 14 H C 1.349 176.797 175.328 0.200 0.000 1.175 14 H CA -0.481 55.667 56.048 0.167 0.000 0.952 14 H CB -0.321 29.457 29.762 0.027 0.000 1.883 14 H HN 0.273 nan 8.280 nan 0.000 0.623 15 R N 1.525 122.041 120.500 0.028 0.000 2.066 15 R HA 0.089 4.429 4.340 -0.000 0.000 0.224 15 R C 1.090 177.448 176.300 0.096 0.000 1.122 15 R CA 0.886 57.035 56.100 0.082 0.000 0.974 15 R CB -0.182 30.172 30.300 0.090 0.000 0.871 15 R HN 0.273 nan 8.270 nan 0.000 0.435 16 G N 0.793 109.641 108.800 0.080 0.000 2.690 16 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.239 16 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.239 16 G C 0.836 175.775 174.900 0.064 0.000 1.233 16 G CA -0.553 44.585 45.100 0.062 0.000 0.847 16 G HN 0.188 nan 8.290 nan 0.000 0.588 17 L N -0.054 121.191 121.223 0.037 0.000 2.012 17 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 17 L C 1.624 178.499 176.870 0.010 0.000 1.073 17 L CA 1.379 56.230 54.840 0.019 0.000 0.748 17 L CB -0.311 41.751 42.059 0.006 0.000 0.891 17 L HN 0.382 nan 8.230 nan 0.000 0.431 18 L N -0.542 120.693 121.223 0.020 0.000 3.047 18 L HA 0.217 4.557 4.340 -0.000 0.000 0.242 18 L C -0.135 176.765 176.870 0.049 0.000 1.315 18 L CA -0.170 54.678 54.840 0.014 0.000 1.042 18 L CB 0.390 42.453 42.059 0.007 0.000 1.420 18 L HN -0.060 nan 8.230 nan 0.000 0.517 19 S N 0.008 115.760 115.700 0.086 0.000 2.448 19 S HA 0.308 4.778 4.470 -0.000 0.000 0.320 19 S C 0.264 175.021 174.600 0.262 0.000 1.071 19 S CA -0.334 57.958 58.200 0.154 0.000 1.113 19 S CB 1.641 64.940 63.200 0.164 0.000 0.972 19 S HN 0.443 nan 8.310 nan 0.000 0.465 20 S N 3.335 119.168 115.700 0.222 0.000 2.596 20 S HA 0.435 4.905 4.470 -0.000 0.000 0.260 20 S C 0.207 174.963 174.600 0.260 0.000 1.336 20 S CA -0.543 57.822 58.200 0.274 0.000 0.993 20 S CB 0.127 63.452 63.200 0.209 0.000 0.923 20 S HN 0.582 nan 8.310 nan 0.000 0.567 21 L N 1.640 122.965 121.223 0.170 0.000 2.439 21 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 21 L C 0.290 177.169 176.870 0.016 0.000 1.153 21 L CA -0.523 54.281 54.840 -0.061 0.000 0.808 21 L CB 0.505 42.335 42.059 -0.382 0.000 1.126 21 L HN 0.645 nan 8.230 nan 0.000 0.460 22 D N 0.199 120.593 120.400 -0.009 0.000 2.441 22 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 22 D C 1.171 177.437 176.300 -0.056 0.000 1.156 22 D CA -0.010 54.018 54.000 0.046 0.000 0.896 22 D CB 0.407 41.258 40.800 0.086 0.000 1.028 22 D HN 0.403 nan 8.370 nan 0.000 0.509 23 H N 1.579 120.616 119.070 -0.055 0.000 2.421 23 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 23 H C 1.342 176.602 175.328 -0.113 0.000 1.087 23 H CA 1.442 57.415 56.048 -0.126 0.000 1.330 23 H CB 0.319 29.997 29.762 -0.139 0.000 1.388 23 H HN 0.390 nan 8.280 nan 0.000 0.526 24 T N -0.088 114.498 114.554 0.052 0.000 2.746 24 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 24 T C 2.193 176.914 174.700 0.035 0.000 1.039 24 T CA 1.551 63.666 62.100 0.024 0.000 1.142 24 T CB -0.323 68.571 68.868 0.043 0.000 0.866 24 T HN 0.281 nan 8.240 nan 0.000 0.444 25 S N 0.434 116.161 115.700 0.045 0.000 2.515 25 S HA 0.087 4.557 4.470 -0.000 0.000 0.231 25 S C 1.842 176.482 174.600 0.066 0.000 0.987 25 S CA 0.155 58.402 58.200 0.078 0.000 0.936 25 S CB -0.670 62.590 63.200 0.100 0.000 0.766 25 S HN 0.521 nan 8.310 nan 0.000 0.528 26 I N 0.609 121.169 120.570 -0.016 0.000 2.876 26 I HA -0.009 4.161 4.170 -0.000 0.000 0.264 26 I C 2.679 178.863 176.117 0.110 0.000 1.204 26 I CA 0.336 61.644 61.300 0.013 0.000 1.485 26 I CB -0.232 37.606 38.000 -0.269 0.000 1.103 26 I HN 0.214 nan 8.210 nan 0.000 0.446 27 R N 1.366 121.874 120.500 0.012 0.000 2.061 27 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 27 R C 2.428 178.803 176.300 0.124 0.000 1.140 27 R CA 1.267 57.393 56.100 0.043 0.000 0.940 27 R CB -0.476 29.765 30.300 -0.098 0.000 0.839 27 R HN 0.339 nan 8.270 nan 0.000 0.429 28 R N 0.238 120.781 120.500 0.072 0.000 2.117 28 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 28 R C 2.402 178.681 176.300 -0.035 0.000 1.143 28 R CA 1.415 57.522 56.100 0.011 0.000 0.968 28 R CB -0.654 29.776 30.300 0.218 0.000 0.863 28 R HN 0.368 nan 8.270 nan 0.000 0.444 29 G N 1.100 109.921 108.800 0.035 0.000 2.394 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 29 G C 1.226 175.901 174.900 -0.376 0.000 1.165 29 G CA 0.367 45.453 45.100 -0.025 0.000 0.784 29 G HN 0.306 nan 8.290 nan 0.000 0.535 30 F N 1.726 121.325 119.950 -0.585 0.000 2.095 30 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 30 F C 2.820 178.418 175.800 -0.338 0.000 1.104 30 F CA 2.157 59.664 58.000 -0.822 0.000 1.232 30 F CB -0.596 38.301 39.000 -0.172 0.000 0.987 30 F HN 0.228 nan 8.300 nan 0.000 0.475 31 Q N 0.259 119.792 119.800 -0.445 0.000 2.014 31 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 31 Q C 2.293 178.030 176.000 -0.439 0.000 0.993 31 Q CA 2.514 58.017 55.803 -0.499 0.000 0.850 31 Q CB -0.871 27.672 28.738 -0.325 0.000 0.916 31 Q HN 0.418 nan 8.270 nan 0.000 0.417 32 V N 0.240 119.966 119.914 -0.315 0.000 2.439 32 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 32 V C 1.915 177.877 176.094 -0.219 0.000 1.074 32 V CA 2.035 64.203 62.300 -0.220 0.000 1.076 32 V CB -0.787 30.967 31.823 -0.116 0.000 0.664 32 V HN 0.376 nan 8.190 nan 0.000 0.461 33 Y N 1.066 121.108 120.300 -0.429 0.000 2.206 33 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 33 Y C 2.617 178.341 175.900 -0.292 0.000 1.123 33 Y CA 1.941 59.828 58.100 -0.354 0.000 1.142 33 Y CB -0.308 37.869 38.460 -0.472 0.000 1.006 33 Y HN 0.110 nan 8.280 nan 0.000 0.518 34 K N -0.119 119.941 120.400 -0.566 0.000 2.127 34 K HA -0.300 4.020 4.320 -0.000 0.000 0.208 34 K C 1.639 178.015 176.600 -0.374 0.000 1.047 34 K CA 2.440 58.429 56.287 -0.496 0.000 0.927 34 K CB -0.025 32.107 32.500 -0.615 0.000 0.716 34 K HN 0.530 nan 8.250 nan 0.000 0.450 35 Q N -0.839 118.761 119.800 -0.333 0.000 2.389 35 Q HA 0.005 4.345 4.340 -0.000 0.000 0.201 35 Q C 2.141 178.017 176.000 -0.207 0.000 0.956 35 Q CA 0.705 56.370 55.803 -0.231 0.000 0.871 35 Q CB 0.187 28.813 28.738 -0.188 0.000 0.990 35 Q HN 0.047 nan 8.270 nan 0.000 0.554 36 V N 0.790 120.587 119.914 -0.195 0.000 2.231 36 V HA -0.252 3.868 4.120 -0.000 0.000 0.240 36 V C 2.414 178.435 176.094 -0.122 0.000 1.039 36 V CA 1.767 63.989 62.300 -0.130 0.000 0.998 36 V CB -1.077 30.693 31.823 -0.088 0.000 0.639 36 V HN 0.518 nan 8.190 nan 0.000 0.451 37 C N 1.730 120.952 119.300 -0.130 0.000 2.429 37 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 37 C C 3.149 178.049 174.990 -0.149 0.000 1.262 37 C CA 0.743 59.768 59.018 0.012 0.000 1.733 37 C CB -1.737 26.137 27.740 0.223 0.000 2.010 37 C HN 0.711 nan 8.230 nan 0.000 0.483 38 S N 2.646 117.956 115.700 -0.649 0.000 2.484 38 S HA -0.166 4.304 4.470 -0.000 0.000 0.250 38 S C 1.429 175.880 174.600 -0.247 0.000 0.995 38 S CA 1.646 59.490 58.200 -0.592 0.000 0.967 38 S CB -0.863 61.922 63.200 -0.692 0.000 0.752 38 S HN 0.848 nan 8.310 nan 0.000 0.517 39 S N -1.662 113.925 115.700 -0.188 0.000 2.556 39 S HA 0.345 4.815 4.470 -0.000 0.000 0.216 39 S C 1.106 175.623 174.600 -0.138 0.000 0.970 39 S CA 0.004 58.118 58.200 -0.144 0.000 0.912 39 S CB -0.139 63.015 63.200 -0.077 0.000 0.790 39 S HN 0.603 nan 8.310 nan 0.000 0.504 40 C N 0.199 119.415 119.300 -0.139 0.000 3.296 40 C HA 0.332 4.792 4.460 -0.000 0.000 0.561 40 C C 0.103 174.950 174.990 -0.238 0.000 1.292 40 C CA -0.186 58.751 59.018 -0.135 0.000 2.601 40 C CB -0.249 27.415 27.740 -0.127 0.000 3.617 40 C HN 0.551 nan 8.230 nan 0.000 0.502 41 H N 2.297 121.385 119.070 0.030 0.000 2.552 41 H HA 0.326 4.882 4.556 -0.000 0.000 0.311 41 H C 0.059 175.485 175.328 0.163 0.000 1.071 41 H CA 0.333 56.454 56.048 0.122 0.000 1.307 41 H CB 1.242 31.139 29.762 0.225 0.000 1.416 41 H HN 0.421 nan 8.280 nan 0.000 0.464 42 S N 3.168 118.979 115.700 0.185 0.000 2.564 42 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 42 S C 0.690 175.356 174.600 0.110 0.000 1.333 42 S CA -0.707 57.568 58.200 0.126 0.000 1.048 42 S CB 1.365 64.588 63.200 0.038 0.000 0.900 42 S HN 0.696 nan 8.310 nan 0.000 0.505 43 M N 2.002 121.653 119.600 0.085 0.000 3.402 43 M HA 0.161 4.641 4.480 -0.000 0.000 0.372 43 M C -0.566 175.698 176.300 -0.060 0.000 1.610 43 M CA -0.336 54.928 55.300 -0.060 0.000 0.650 43 M CB 0.347 32.782 32.600 -0.275 0.000 1.421 43 M HN 0.650 nan 8.290 nan 0.000 0.493 44 D N 0.289 120.548 120.400 -0.235 0.000 2.322 44 D HA -0.205 4.435 4.640 -0.000 0.000 0.210 44 D C 0.829 176.798 176.300 -0.553 0.000 0.983 44 D CA 1.846 55.588 54.000 -0.430 0.000 0.902 44 D CB -0.168 40.217 40.800 -0.693 0.000 0.905 44 D HN 0.607 nan 8.370 nan 0.000 0.483 45 Y N -0.219 120.052 120.300 -0.048 0.000 2.524 45 Y HA 0.128 4.678 4.550 -0.000 0.000 0.270 45 Y C 1.170 177.215 175.900 0.241 0.000 1.094 45 Y CA -0.473 57.596 58.100 -0.051 0.000 1.276 45 Y CB 0.578 38.983 38.460 -0.093 0.000 1.130 45 Y HN -0.247 nan 8.280 nan 0.000 0.536 46 V N 0.782 120.892 119.914 0.327 0.000 2.785 46 V HA 0.668 4.788 4.120 -0.000 0.000 0.300 46 V C 0.226 176.771 176.094 0.752 0.000 1.062 46 V CA -0.804 61.754 62.300 0.430 0.000 1.029 46 V CB 1.108 32.932 31.823 0.002 0.000 1.024 46 V HN 0.174 nan 8.190 nan 0.000 0.477 47 A N 1.331 124.577 122.820 0.710 0.000 2.532 47 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 47 A C -0.089 177.616 177.584 0.202 0.000 1.143 47 A CA -0.593 51.565 52.037 0.202 0.000 0.728 47 A CB 0.692 19.377 19.000 -0.525 0.000 1.317 47 A HN 0.682 nan 8.150 nan 0.000 0.414 48 Y N 0.475 120.810 120.300 0.058 0.000 2.181 48 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 48 Y C 2.686 178.597 175.900 0.019 0.000 1.146 48 Y CA 2.445 60.556 58.100 0.017 0.000 1.164 48 Y CB -0.164 38.199 38.460 -0.161 0.000 0.982 48 Y HN 0.818 nan 8.280 nan 0.000 0.515 49 R N -0.474 120.061 120.500 0.059 0.000 2.120 49 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 49 R C 1.481 177.849 176.300 0.114 0.000 1.123 49 R CA 2.080 58.194 56.100 0.023 0.000 0.975 49 R CB -1.212 29.046 30.300 -0.071 0.000 0.866 49 R HN 0.441 nan 8.270 nan 0.000 0.446 50 H N 0.425 119.609 119.070 0.190 0.000 2.457 50 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 50 H C 1.829 177.388 175.328 0.386 0.000 1.092 50 H CA 1.268 57.483 56.048 0.278 0.000 1.309 50 H CB 0.069 29.998 29.762 0.277 0.000 1.382 50 H HN 0.129 nan 8.280 nan 0.000 0.535 51 L N -0.256 121.197 121.223 0.383 0.000 2.313 51 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 51 L C 2.140 179.100 176.870 0.151 0.000 1.119 51 L CA 0.060 55.015 54.840 0.191 0.000 0.809 51 L CB 0.040 42.176 42.059 0.130 0.000 0.933 51 L HN 0.154 nan 8.230 nan 0.000 0.449 52 V N 0.310 120.323 119.914 0.165 0.000 2.252 52 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 52 V C 2.598 178.750 176.094 0.096 0.000 1.056 52 V CA 2.263 64.636 62.300 0.122 0.000 1.022 52 V CB -1.346 30.534 31.823 0.094 0.000 0.641 52 V HN 0.581 nan 8.190 nan 0.000 0.445 53 G N -0.432 108.438 108.800 0.115 0.000 2.432 53 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 53 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 53 G C 1.419 176.349 174.900 0.049 0.000 1.135 53 G CA 1.300 46.453 45.100 0.088 0.000 0.767 53 G HN 0.409 nan 8.290 nan 0.000 0.550 54 V N 1.077 121.020 119.914 0.048 0.000 2.265 54 V HA -0.170 3.950 4.120 -0.000 0.000 0.224 54 V C 2.967 179.031 176.094 -0.050 0.000 1.023 54 V CA 1.832 64.123 62.300 -0.015 0.000 1.011 54 V CB -1.302 30.323 31.823 -0.331 0.000 0.651 54 V HN 0.608 nan 8.190 nan 0.000 0.466 55 C N -2.264 116.953 119.300 -0.138 0.000 2.664 55 C HA 0.321 4.780 4.460 -0.000 0.000 0.285 55 C C 1.735 176.595 174.990 -0.216 0.000 1.386 55 C CA -0.596 58.286 59.018 -0.227 0.000 1.753 55 C CB -0.957 26.516 27.740 -0.445 0.000 2.115 55 C HN 0.453 nan 8.230 nan 0.000 0.577 56 Y N 3.022 123.292 120.300 -0.049 0.000 2.142 56 Y HA 0.380 4.930 4.550 -0.000 0.000 0.367 56 Y C 1.457 177.350 175.900 -0.012 0.000 1.278 56 Y CA 1.051 59.137 58.100 -0.023 0.000 1.724 56 Y CB -0.040 38.399 38.460 -0.036 0.000 1.476 56 Y HN 0.495 nan 8.280 nan 0.000 0.685 57 T N -3.614 111.067 114.554 0.211 0.000 2.930 57 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 57 T C 0.706 175.454 174.700 0.081 0.000 1.052 57 T CA -0.841 61.322 62.100 0.106 0.000 1.017 57 T CB 1.645 70.557 68.868 0.073 0.000 1.137 57 T HN 0.646 nan 8.240 nan 0.000 0.511 58 E N 0.655 120.885 120.200 0.049 0.000 2.095 58 E HA -0.281 4.069 4.350 -0.000 0.000 0.212 58 E C 1.500 178.107 176.600 0.011 0.000 1.044 58 E CA 2.387 58.803 56.400 0.027 0.000 0.857 58 E CB -0.199 29.512 29.700 0.017 0.000 0.764 58 E HN 0.680 nan 8.360 nan 0.000 0.462 59 D N 0.307 120.715 120.400 0.013 0.000 2.103 59 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 59 D C 1.901 178.193 176.300 -0.013 0.000 0.997 59 D CA 1.265 55.265 54.000 -0.000 0.000 0.833 59 D CB -0.439 40.367 40.800 0.010 0.000 0.961 59 D HN 0.326 nan 8.370 nan 0.000 0.447 60 E N 0.950 121.157 120.200 0.012 0.000 2.070 60 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 60 E C 2.161 178.684 176.600 -0.128 0.000 1.004 60 E CA 1.225 57.614 56.400 -0.019 0.000 0.805 60 E CB -0.169 29.589 29.700 0.097 0.000 0.744 60 E HN 0.228 nan 8.360 nan 0.000 0.451 61 A N 1.729 124.486 122.820 -0.105 0.000 1.883 61 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 61 A C 2.029 179.529 177.584 -0.139 0.000 1.186 61 A CA 1.714 53.677 52.037 -0.124 0.000 0.624 61 A CB -0.419 18.574 19.000 -0.012 0.000 0.822 61 A HN 0.062 nan 8.150 nan 0.000 0.444 62 K N -0.627 119.705 120.400 -0.114 0.000 2.000 62 K HA -0.202 4.118 4.320 -0.000 0.000 0.218 62 K C 2.377 178.864 176.600 -0.189 0.000 1.053 62 K CA 1.487 57.687 56.287 -0.145 0.000 0.946 62 K CB -0.461 31.984 32.500 -0.092 0.000 0.723 62 K HN 0.440 nan 8.250 nan 0.000 0.446 63 A N 1.534 124.273 122.820 -0.135 0.000 1.903 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 63 A C 2.163 179.653 177.584 -0.157 0.000 1.191 63 A CA 1.749 53.712 52.037 -0.123 0.000 0.638 63 A CB -0.936 18.018 19.000 -0.076 0.000 0.823 63 A HN 0.267 nan 8.150 nan 0.000 0.451 64 L N -1.090 120.034 121.223 -0.167 0.000 2.042 64 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 64 L C 3.072 179.774 176.870 -0.281 0.000 1.076 64 L CA 1.357 56.127 54.840 -0.117 0.000 0.749 64 L CB -0.822 41.208 42.059 -0.048 0.000 0.893 64 L HN 0.467 nan 8.230 nan 0.000 0.432 65 A N -0.095 122.329 122.820 -0.660 0.000 1.969 65 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 65 A C 2.059 179.276 177.584 -0.613 0.000 1.169 65 A CA 1.274 52.520 52.037 -1.318 0.000 0.635 65 A CB -0.399 17.786 19.000 -1.358 0.000 0.810 65 A HN 0.451 nan 8.150 nan 0.000 0.445 66 E N 0.076 120.060 120.200 -0.360 0.000 2.516 66 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 66 E C 0.437 176.948 176.600 -0.148 0.000 1.069 66 E CA 0.432 56.705 56.400 -0.211 0.000 0.876 66 E CB -0.036 29.575 29.700 -0.149 0.000 0.843 66 E HN 0.707 nan 8.360 nan 0.000 0.530 67 E N 0.505 120.615 120.200 -0.150 0.000 2.335 67 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 67 E C -0.271 176.289 176.600 -0.066 0.000 1.077 67 E CA -0.155 56.193 56.400 -0.085 0.000 1.010 67 E CB 0.476 30.141 29.700 -0.059 0.000 1.141 67 E HN -0.031 nan 8.360 nan 0.000 0.452 68 V N -0.632 119.233 119.914 -0.081 0.000 3.065 68 V HA 0.377 4.496 4.120 -0.000 0.000 0.312 68 V C -0.869 175.196 176.094 -0.050 0.000 1.412 68 V CA -1.169 61.102 62.300 -0.049 0.000 1.039 68 V CB 2.285 34.089 31.823 -0.030 0.000 1.077 68 V HN -0.020 nan 8.190 nan 0.000 0.473 69 E N -0.494 119.686 120.200 -0.033 0.000 2.274 69 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 69 E C -0.386 176.195 176.600 -0.031 0.000 0.891 69 E CA -0.342 56.041 56.400 -0.028 0.000 0.784 69 E CB 2.657 32.351 29.700 -0.010 0.000 1.225 69 E HN 0.324 nan 8.360 nan 0.000 0.412 70 V N 1.886 121.771 119.914 -0.048 0.000 2.341 70 V HA -0.041 4.079 4.120 -0.000 0.000 0.240 70 V C 0.740 176.785 176.094 -0.081 0.000 1.035 70 V CA 1.227 63.494 62.300 -0.055 0.000 1.033 70 V CB -0.239 31.549 31.823 -0.058 0.000 0.678 70 V HN 0.938 nan 8.190 nan 0.000 0.464 71 Q N 0.359 120.066 119.800 -0.154 0.000 2.067 71 Q HA -0.122 4.218 4.340 -0.000 0.000 0.270 71 Q C -0.768 175.044 176.000 -0.313 0.000 0.987 71 Q CA -0.008 55.658 55.803 -0.229 0.000 0.493 71 Q CB -1.158 27.505 28.738 -0.125 0.000 0.795 71 Q HN 0.561 nan 8.270 nan 0.000 0.327 72 D N 0.170 120.247 120.400 -0.538 0.000 2.380 72 D HA 0.480 5.120 4.640 -0.000 0.000 0.254 72 D C 0.936 176.949 176.300 -0.478 0.000 1.288 72 D CA 1.096 54.815 54.000 -0.469 0.000 1.008 72 D CB 0.508 41.031 40.800 -0.461 0.000 1.099 72 D HN 0.491 nan 8.370 nan 0.000 0.537 73 G N -0.358 108.299 108.800 -0.237 0.000 2.667 73 G HA2 0.341 4.301 3.960 -0.000 0.000 0.250 73 G HA3 0.341 4.301 3.960 -0.000 0.000 0.250 73 G C -2.334 172.560 174.900 -0.010 0.000 1.212 73 G CA -0.716 44.326 45.100 -0.097 0.000 0.874 73 G HN 0.348 nan 8.290 nan 0.000 0.561 74 P HA 0.161 nan 4.420 nan 0.000 0.274 74 P C -0.463 176.927 177.300 0.150 0.000 1.231 74 P CA -0.506 62.662 63.100 0.113 0.000 0.790 74 P CB 0.881 32.618 31.700 0.061 0.000 0.951 75 N N 1.391 120.185 118.700 0.157 0.000 2.287 75 N HA 0.075 4.815 4.740 -0.000 0.000 0.289 75 N C 0.426 175.970 175.510 0.056 0.000 1.066 75 N CA -0.310 52.800 53.050 0.101 0.000 0.841 75 N CB 1.535 40.075 38.487 0.089 0.000 1.599 75 N HN 0.469 nan 8.380 nan 0.000 0.476 76 E N 0.788 121.009 120.200 0.035 0.000 4.575 76 E HA -0.336 4.014 4.350 -0.000 0.000 0.193 76 E C -0.185 176.428 176.600 0.022 0.000 1.367 76 E CA 2.717 59.129 56.400 0.021 0.000 2.210 76 E CB -0.608 29.096 29.700 0.007 0.000 1.926 76 E HN 0.673 nan 8.360 nan 0.000 0.284 77 D N -0.500 119.915 120.400 0.025 0.000 2.347 77 D HA 0.174 4.814 4.640 -0.000 0.000 0.213 77 D C 0.727 177.047 176.300 0.033 0.000 0.985 77 D CA 1.195 55.210 54.000 0.025 0.000 0.879 77 D CB 0.285 41.098 40.800 0.022 0.000 0.919 77 D HN 0.489 nan 8.370 nan 0.000 0.526 78 G N 1.386 110.212 108.800 0.044 0.000 2.462 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.283 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.283 78 G C 0.397 175.329 174.900 0.053 0.000 1.043 78 G CA 0.507 45.635 45.100 0.046 0.000 1.300 78 G HN 0.347 nan 8.290 nan 0.000 0.518 79 E N 0.578 120.827 120.200 0.082 0.000 2.205 79 E HA 0.704 5.054 4.350 -0.000 0.000 0.219 79 E C 0.851 177.505 176.600 0.089 0.000 0.948 79 E CA -0.060 56.397 56.400 0.095 0.000 0.993 79 E CB 0.277 30.062 29.700 0.141 0.000 1.441 79 E HN 0.607 nan 8.360 nan 0.000 0.511 80 M N 0.157 119.834 119.600 0.128 0.000 3.919 80 M HA 0.011 4.491 4.480 -0.000 0.000 0.164 80 M C -1.183 175.166 176.300 0.082 0.000 1.487 80 M CA -0.239 55.086 55.300 0.041 0.000 1.058 80 M CB -1.346 31.260 32.600 0.010 0.000 1.424 80 M HN 0.399 nan 8.290 nan 0.000 0.323 81 F N -0.352 119.600 119.950 0.003 0.000 2.261 81 F HA 0.953 5.480 4.527 -0.000 0.000 0.228 81 F C 0.529 176.329 175.800 -0.001 0.000 0.816 81 F CA -0.774 57.226 58.000 -0.000 0.000 1.114 81 F CB 0.633 39.631 39.000 -0.003 0.000 2.090 81 F HN 0.228 nan 8.300 nan 0.000 0.634 82 M N 0.218 119.952 119.600 0.224 0.000 2.575 82 M HA 0.443 4.923 4.480 -0.000 0.000 0.284 82 M C -1.196 175.205 176.300 0.169 0.000 1.253 82 M CA -0.477 54.860 55.300 0.062 0.000 0.861 82 M CB 2.464 35.105 32.600 0.068 0.000 1.733 82 M HN 0.828 nan 8.290 nan 0.000 0.462 83 R N 0.835 121.360 120.500 0.042 0.000 2.668 83 R HA 0.496 4.835 4.340 -0.000 0.000 0.272 83 R C -2.255 174.042 176.300 -0.004 0.000 1.019 83 R CA -1.193 54.942 56.100 0.058 0.000 0.894 83 R CB 2.368 32.679 30.300 0.019 0.000 1.228 83 R HN 0.236 nan 8.270 nan 0.000 0.460 84 P HA -0.017 nan 4.420 nan 0.000 0.220 84 P C -0.245 176.990 177.300 -0.108 0.000 1.144 84 P CA 1.474 64.541 63.100 -0.055 0.000 0.800 84 P CB 0.124 31.791 31.700 -0.055 0.000 0.772 85 G N -1.085 107.647 108.800 -0.114 0.000 3.225 85 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 85 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 85 G C 0.085 174.855 174.900 -0.216 0.000 1.105 85 G CA -0.553 44.438 45.100 -0.181 0.000 0.831 85 G HN 0.059 nan 8.290 nan 0.000 0.578 86 K N 1.170 121.461 120.400 -0.181 0.000 2.558 86 K HA 0.631 4.951 4.320 -0.000 0.000 0.191 86 K C 1.623 178.108 176.600 -0.192 0.000 1.085 86 K CA 0.760 56.955 56.287 -0.153 0.000 1.163 86 K CB 0.240 32.685 32.500 -0.092 0.000 1.559 86 K HN 0.422 nan 8.250 nan 0.000 0.466 87 L N -0.717 120.433 121.223 -0.123 0.000 3.610 87 L HA 0.029 4.369 4.340 -0.000 0.000 0.362 87 L C 1.106 177.945 176.870 -0.051 0.000 1.003 87 L CA 0.152 54.953 54.840 -0.065 0.000 1.443 87 L CB 0.774 42.798 42.059 -0.058 0.000 2.184 87 L HN 0.164 nan 8.230 nan 0.000 0.613 88 S N -0.286 115.358 115.700 -0.094 0.000 2.603 88 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 88 S C 0.226 174.704 174.600 -0.203 0.000 0.967 88 S CA -0.016 58.092 58.200 -0.154 0.000 0.920 88 S CB -0.244 62.894 63.200 -0.103 0.000 0.773 88 S HN 0.251 nan 8.310 nan 0.000 0.529 89 D N 0.620 120.966 120.400 -0.089 0.000 2.253 89 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 89 D C -0.091 176.163 176.300 -0.077 0.000 1.049 89 D CA -0.223 53.762 54.000 -0.025 0.000 0.929 89 D CB 0.753 41.606 40.800 0.090 0.000 1.176 89 D HN 0.150 nan 8.370 nan 0.000 0.437 90 Y N -0.314 120.023 120.300 0.063 0.000 2.616 90 Y HA 0.224 4.774 4.550 -0.000 0.000 0.389 90 Y C 0.903 176.786 175.900 -0.028 0.000 1.342 90 Y CA -0.598 57.550 58.100 0.080 0.000 1.625 90 Y CB 0.360 38.900 38.460 0.132 0.000 1.685 90 Y HN 0.248 nan 8.280 nan 0.000 0.650 91 F N 0.699 120.754 119.950 0.175 0.000 2.908 91 F HA 0.365 4.892 4.527 -0.000 0.000 0.328 91 F C -2.461 173.417 175.800 0.130 0.000 1.211 91 F CA -2.295 55.779 58.000 0.123 0.000 1.291 91 F CB -0.218 38.872 39.000 0.150 0.000 0.962 91 F HN -0.008 nan 8.300 nan 0.000 0.505 92 P HA 0.139 nan 4.420 nan 0.000 0.275 92 P C -0.017 177.334 177.300 0.085 0.000 1.276 92 P CA 0.096 63.261 63.100 0.109 0.000 0.782 92 P CB 0.919 32.659 31.700 0.066 0.000 0.851 93 K N 3.885 124.318 120.400 0.056 0.000 2.678 93 K HA 0.251 4.571 4.320 -0.000 0.000 0.240 93 K C -1.236 175.289 176.600 -0.126 0.000 1.508 93 K CA 0.051 56.337 56.287 -0.001 0.000 0.824 93 K CB -1.664 30.861 32.500 0.041 0.000 1.893 93 K HN -0.002 nan 8.250 nan 0.000 0.366 94 P HA -0.211 nan 4.420 nan 0.000 0.216 94 P C -0.185 176.746 177.300 -0.615 0.000 1.062 94 P CA 1.821 64.497 63.100 -0.707 0.000 0.995 94 P CB -0.178 30.759 31.700 -1.270 0.000 0.762 95 Y N -6.422 113.888 120.300 0.017 0.000 2.571 95 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 95 Y C -1.853 174.054 175.900 0.012 0.000 1.076 95 Y CA -2.646 55.460 58.100 0.011 0.000 1.029 95 Y CB -0.844 37.618 38.460 0.003 0.000 1.308 95 Y HN -0.198 nan 8.280 nan 0.000 0.461 96 P HA -0.077 nan 4.420 nan 0.000 0.200 96 P C -0.752 176.604 177.300 0.093 0.000 1.007 96 P CA 0.964 64.123 63.100 0.099 0.000 0.916 96 P CB 0.035 31.779 31.700 0.074 0.000 0.696 97 N N -0.118 118.627 118.700 0.075 0.000 2.453 97 N HA 0.029 4.769 4.740 -0.000 0.000 0.253 97 N C -1.827 173.724 175.510 0.068 0.000 1.252 97 N CA -0.849 52.234 53.050 0.055 0.000 0.917 97 N CB -0.180 38.327 38.487 0.032 0.000 1.117 97 N HN 0.120 nan 8.380 nan 0.000 0.442 98 P HA -0.228 nan 4.420 nan 0.000 0.216 98 P C 0.835 178.156 177.300 0.036 0.000 1.153 98 P CA 1.264 64.401 63.100 0.062 0.000 0.858 98 P CB 0.097 31.825 31.700 0.047 0.000 0.789 99 E N -0.193 120.013 120.200 0.011 0.000 2.409 99 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 99 E C 1.678 178.236 176.600 -0.070 0.000 1.024 99 E CA 1.133 57.522 56.400 -0.019 0.000 0.861 99 E CB -0.970 28.723 29.700 -0.012 0.000 0.788 99 E HN 0.206 nan 8.360 nan 0.000 0.521 100 A N 1.302 124.072 122.820 -0.082 0.000 2.168 100 A HA 0.252 4.572 4.320 -0.000 0.000 0.215 100 A C 2.314 179.561 177.584 -0.562 0.000 1.152 100 A CA 1.098 53.009 52.037 -0.210 0.000 0.716 100 A CB -0.229 18.714 19.000 -0.095 0.000 0.794 100 A HN 0.339 nan 8.150 nan 0.000 0.465 101 A N 0.146 122.732 122.820 -0.391 0.000 1.878 101 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 101 A C 2.201 179.636 177.584 -0.248 0.000 1.192 101 A CA 0.961 52.736 52.037 -0.435 0.000 0.619 101 A CB -0.342 18.677 19.000 0.031 0.000 0.837 101 A HN 0.483 nan 8.150 nan 0.000 0.446 102 R N -0.144 120.278 120.500 -0.129 0.000 2.080 102 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 102 R C 2.498 178.743 176.300 -0.091 0.000 1.137 102 R CA 1.351 57.407 56.100 -0.073 0.000 0.943 102 R CB -0.609 29.670 30.300 -0.034 0.000 0.846 102 R HN 0.478 nan 8.270 nan 0.000 0.431 103 A N 1.337 124.089 122.820 -0.114 0.000 1.927 103 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 103 A C 2.330 179.845 177.584 -0.115 0.000 1.185 103 A CA 2.087 54.064 52.037 -0.101 0.000 0.639 103 A CB -0.706 18.231 19.000 -0.106 0.000 0.820 103 A HN 0.468 nan 8.150 nan 0.000 0.451 104 A N -0.022 122.683 122.820 -0.191 0.000 1.832 104 A HA -0.096 4.223 4.320 -0.000 0.000 0.214 104 A C 1.761 179.289 177.584 -0.094 0.000 1.242 104 A CA 1.242 53.177 52.037 -0.170 0.000 0.603 104 A CB -0.630 18.189 19.000 -0.302 0.000 0.902 104 A HN 0.590 nan 8.150 nan 0.000 0.455 105 N N 0.500 119.145 118.700 -0.092 0.000 2.571 105 N HA -0.076 4.664 4.740 -0.000 0.000 0.189 105 N C -0.358 175.149 175.510 -0.005 0.000 1.154 105 N CA 0.624 53.658 53.050 -0.028 0.000 0.907 105 N CB -0.191 38.288 38.487 -0.012 0.000 0.977 105 N HN 0.566 nan 8.380 nan 0.000 0.449 106 N N 0.693 119.380 118.700 -0.021 0.000 2.454 106 N HA -0.139 4.601 4.740 -0.000 0.000 0.280 106 N C 0.296 175.810 175.510 0.006 0.000 1.515 106 N CA 0.813 53.859 53.050 -0.006 0.000 0.892 106 N CB -1.098 37.395 38.487 0.010 0.000 0.892 106 N HN 0.399 nan 8.380 nan 0.000 0.475 107 G N 1.526 110.325 108.800 -0.002 0.000 2.467 107 G HA2 0.111 4.071 3.960 -0.000 0.000 0.302 107 G HA3 0.111 4.071 3.960 -0.000 0.000 0.302 107 G C 0.283 175.200 174.900 0.029 0.000 0.930 107 G CA 1.288 46.395 45.100 0.012 0.000 1.008 107 G HN 1.492 nan 8.290 nan 0.000 0.512 108 A N -0.520 122.316 122.820 0.027 0.000 2.427 108 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 108 A C -0.547 177.064 177.584 0.045 0.000 1.036 108 A CA -0.652 51.414 52.037 0.050 0.000 0.701 108 A CB 1.379 20.413 19.000 0.056 0.000 1.250 108 A HN 0.621 nan 8.150 nan 0.000 0.412 109 L N 3.195 124.460 121.223 0.069 0.000 2.287 109 L HA 0.450 4.789 4.340 -0.000 0.000 0.287 109 L C -2.227 174.687 176.870 0.074 0.000 1.022 109 L CA -1.777 53.106 54.840 0.073 0.000 0.814 109 L CB 2.097 44.209 42.059 0.089 0.000 1.217 109 L HN 0.435 nan 8.230 nan 0.000 0.420 110 P HA 0.186 nan 4.420 nan 0.000 0.268 110 P C -2.444 174.881 177.300 0.041 0.000 1.485 110 P CA -1.218 61.798 63.100 -0.140 0.000 1.102 110 P CB -0.104 31.212 31.700 -0.640 0.000 1.501 111 P HA -0.010 nan 4.420 nan 0.000 0.268 111 P C -0.307 177.116 177.300 0.205 0.000 1.204 111 P CA -0.015 63.193 63.100 0.180 0.000 0.768 111 P CB 0.280 32.052 31.700 0.119 0.000 0.842 112 D N 2.934 123.420 120.400 0.144 0.000 2.752 112 D HA -0.141 4.499 4.640 -0.000 0.000 0.225 112 D C 0.781 177.004 176.300 -0.128 0.000 1.104 112 D CA 0.178 54.229 54.000 0.084 0.000 0.832 112 D CB 0.353 41.240 40.800 0.144 0.000 1.161 112 D HN 0.143 nan 8.370 nan 0.000 0.505 113 L N 2.127 123.294 121.223 -0.093 0.000 2.591 113 L HA -0.085 4.255 4.340 -0.000 0.000 0.228 113 L C 2.359 179.091 176.870 -0.229 0.000 1.133 113 L CA 0.703 55.409 54.840 -0.223 0.000 0.880 113 L CB -0.896 41.029 42.059 -0.223 0.000 1.033 113 L HN 0.453 nan 8.230 nan 0.000 0.450 114 S N -0.090 115.525 115.700 -0.143 0.000 2.374 114 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 114 S C 1.608 176.205 174.600 -0.006 0.000 1.037 114 S CA 1.813 59.983 58.200 -0.051 0.000 1.024 114 S CB -0.756 62.523 63.200 0.130 0.000 0.861 114 S HN 0.628 nan 8.310 nan 0.000 0.456 115 Y N -1.399 118.869 120.300 -0.052 0.000 2.588 115 Y HA 0.564 5.114 4.550 -0.000 0.000 0.247 115 Y C 1.346 177.193 175.900 -0.088 0.000 1.157 115 Y CA -0.946 57.107 58.100 -0.078 0.000 1.215 115 Y CB -0.066 38.374 38.460 -0.034 0.000 1.245 115 Y HN -0.045 nan 8.280 nan 0.000 0.534 116 I N 0.523 120.803 120.570 -0.482 0.000 2.163 116 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 116 I C 2.275 178.271 176.117 -0.202 0.000 1.085 116 I CA 1.135 62.197 61.300 -0.397 0.000 1.347 116 I CB -0.912 36.896 38.000 -0.320 0.000 1.044 116 I HN 0.291 nan 8.210 nan 0.000 0.408 117 V N 0.879 120.697 119.914 -0.160 0.000 2.380 117 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 117 V C 2.527 178.561 176.094 -0.100 0.000 1.063 117 V CA 1.762 63.990 62.300 -0.120 0.000 1.055 117 V CB -0.593 31.139 31.823 -0.153 0.000 0.657 117 V HN 0.390 nan 8.190 nan 0.000 0.455 118 R N -0.897 119.548 120.500 -0.091 0.000 2.297 118 R HA 0.209 4.549 4.340 -0.000 0.000 0.197 118 R C 1.735 178.000 176.300 -0.059 0.000 0.943 118 R CA 0.770 56.828 56.100 -0.070 0.000 1.038 118 R CB 0.028 30.291 30.300 -0.062 0.000 0.957 118 R HN 0.496 nan 8.270 nan 0.000 0.484 119 A N 0.216 123.013 122.820 -0.039 0.000 2.348 119 A HA 0.140 4.460 4.320 -0.000 0.000 0.224 119 A C 1.589 179.098 177.584 -0.126 0.000 1.227 119 A CA 0.007 52.039 52.037 -0.008 0.000 0.885 119 A CB 0.198 19.319 19.000 0.201 0.000 0.933 119 A HN -0.046 nan 8.150 nan 0.000 0.506 120 R N -0.449 119.942 120.500 -0.181 0.000 2.005 120 R HA 0.291 4.631 4.340 -0.000 0.000 0.213 120 R C -0.465 175.729 176.300 -0.177 0.000 1.308 120 R CA 0.737 56.673 56.100 -0.273 0.000 1.022 120 R CB -0.543 29.469 30.300 -0.479 0.000 0.883 120 R HN 0.617 nan 8.270 nan 0.000 0.470 121 H N -2.328 116.668 119.070 -0.123 0.000 6.331 121 H HA 0.175 4.731 4.556 -0.000 0.000 0.894 121 H C -0.807 174.560 175.328 0.065 0.000 1.981 121 H CA 0.010 56.043 56.048 -0.025 0.000 1.393 121 H CB -0.669 29.082 29.762 -0.019 0.000 4.723 121 H HN 0.790 nan 8.280 nan 0.000 0.695 122 G N 1.253 110.203 108.800 0.249 0.000 3.067 122 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 122 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 122 G C 0.625 175.648 174.900 0.205 0.000 1.119 122 G CA -0.226 45.033 45.100 0.264 0.000 0.790 122 G HN 0.869 nan 8.290 nan 0.000 0.605 123 G N 0.753 109.663 108.800 0.184 0.000 2.937 123 G HA2 0.346 4.306 3.960 -0.000 0.000 0.160 123 G HA3 0.346 4.306 3.960 -0.000 0.000 0.160 123 G C 1.096 176.042 174.900 0.076 0.000 1.863 123 G CA 1.190 46.340 45.100 0.083 0.000 0.941 123 G HN 0.819 nan 8.290 nan 0.000 0.419 124 E N 0.630 120.793 120.200 -0.061 0.000 2.216 124 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 124 E C 2.023 178.831 176.600 0.347 0.000 0.988 124 E CA 0.664 56.997 56.400 -0.113 0.000 0.834 124 E CB -0.035 29.143 29.700 -0.871 0.000 0.772 124 E HN 0.293 nan 8.360 nan 0.000 0.479 125 D N 0.361 121.099 120.400 0.563 0.000 2.160 125 D HA -0.260 4.380 4.640 -0.000 0.000 0.189 125 D C 1.734 178.297 176.300 0.438 0.000 1.003 125 D CA 1.363 55.759 54.000 0.660 0.000 0.846 125 D CB -0.589 40.536 40.800 0.541 0.000 0.949 125 D HN 0.305 nan 8.370 nan 0.000 0.446 126 Y N 1.360 121.794 120.300 0.223 0.000 2.081 126 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 126 Y C 2.332 178.283 175.900 0.085 0.000 1.163 126 Y CA 1.609 59.785 58.100 0.127 0.000 1.135 126 Y CB -0.345 38.191 38.460 0.127 0.000 0.970 126 Y HN -0.169 nan 8.280 nan 0.000 0.498 127 V N 0.362 120.527 119.914 0.418 0.000 2.261 127 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 127 V C 2.158 178.312 176.094 0.100 0.000 1.047 127 V CA 2.062 64.515 62.300 0.255 0.000 1.015 127 V CB -1.159 30.798 31.823 0.223 0.000 0.642 127 V HN 0.586 nan 8.190 nan 0.000 0.446 128 F N 1.380 121.389 119.950 0.099 0.000 2.043 128 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 128 F C 2.612 178.316 175.800 -0.160 0.000 1.118 128 F CA 2.364 60.387 58.000 0.039 0.000 1.202 128 F CB -0.568 38.515 39.000 0.138 0.000 0.965 128 F HN 0.078 nan 8.300 nan 0.000 0.482 129 S N 0.232 115.833 115.700 -0.165 0.000 2.423 129 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 129 S C 1.826 176.070 174.600 -0.593 0.000 1.014 129 S CA 1.066 58.960 58.200 -0.510 0.000 0.965 129 S CB -0.540 62.231 63.200 -0.715 0.000 0.785 129 S HN 0.450 nan 8.310 nan 0.000 0.495 130 L N 1.425 122.351 121.223 -0.495 0.000 2.044 130 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 130 L C 1.909 178.540 176.870 -0.397 0.000 1.075 130 L CA 1.569 56.152 54.840 -0.429 0.000 0.747 130 L CB -0.383 41.439 42.059 -0.394 0.000 0.903 130 L HN 0.257 nan 8.230 nan 0.000 0.435 131 L N -1.255 119.813 121.223 -0.258 0.000 2.017 131 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 131 L C 2.525 179.324 176.870 -0.118 0.000 1.073 131 L CA 1.869 56.642 54.840 -0.112 0.000 0.745 131 L CB -1.057 40.950 42.059 -0.085 0.000 0.894 131 L HN 0.302 nan 8.230 nan 0.000 0.432 132 T N -0.762 113.560 114.554 -0.387 0.000 3.014 132 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 132 T C 1.350 175.959 174.700 -0.152 0.000 1.078 132 T CA 0.949 62.824 62.100 -0.375 0.000 1.135 132 T CB -0.086 68.245 68.868 -0.894 0.000 0.895 132 T HN 0.454 nan 8.240 nan 0.000 0.480 133 G N 0.008 108.720 108.800 -0.146 0.000 3.496 133 G HA2 0.203 4.163 3.960 -0.000 0.000 0.273 133 G HA3 0.203 4.163 3.960 -0.000 0.000 0.273 133 G C -0.250 174.710 174.900 0.100 0.000 1.279 133 G CA -0.458 44.681 45.100 0.065 0.000 1.041 133 G HN 0.482 nan 8.290 nan 0.000 0.539 134 Y N 0.523 120.862 120.300 0.064 0.000 2.632 134 Y HA 0.243 4.793 4.550 -0.000 0.000 0.329 134 Y C 1.370 177.340 175.900 0.117 0.000 1.174 134 Y CA -0.217 57.933 58.100 0.083 0.000 1.469 134 Y CB 0.450 38.937 38.460 0.044 0.000 1.242 134 Y HN 0.361 nan 8.280 nan 0.000 0.540 135 C N 2.186 121.705 119.300 0.365 0.000 3.235 135 C HA 0.771 5.231 4.460 -0.000 0.000 0.351 135 C C -1.178 173.982 174.990 0.284 0.000 1.520 135 C CA -1.018 58.169 59.018 0.280 0.000 1.474 135 C CB 1.392 29.268 27.740 0.227 0.000 2.019 135 C HN 0.758 nan 8.230 nan 0.000 0.446 136 E N 1.578 121.848 120.200 0.116 0.000 2.156 136 E HA 0.519 4.869 4.350 -0.000 0.000 0.279 136 E C -2.740 173.680 176.600 -0.301 0.000 0.965 136 E CA -1.715 54.674 56.400 -0.019 0.000 0.789 136 E CB 0.368 30.054 29.700 -0.023 0.000 1.098 136 E HN 0.509 nan 8.360 nan 0.000 0.397 137 P HA 0.029 nan 4.420 nan 0.000 0.260 137 P C -2.286 174.677 177.300 -0.562 0.000 1.185 137 P CA -0.648 61.910 63.100 -0.904 0.000 0.763 137 P CB -0.250 31.203 31.700 -0.411 0.000 0.776 138 P HA 0.090 nan 4.420 nan 0.000 0.274 138 P C -0.010 177.181 177.300 -0.181 0.000 1.256 138 P CA -0.430 62.500 63.100 -0.284 0.000 0.795 138 P CB 0.064 31.637 31.700 -0.212 0.000 1.038 139 T N -2.415 112.073 114.554 -0.109 0.000 2.908 139 T HA 0.245 4.595 4.350 -0.000 0.000 0.325 139 T C 1.331 176.002 174.700 -0.049 0.000 1.092 139 T CA 0.523 62.581 62.100 -0.069 0.000 1.125 139 T CB -0.570 68.269 68.868 -0.048 0.000 1.016 139 T HN 0.882 nan 8.240 nan 0.000 0.550 140 G N 1.094 109.873 108.800 -0.035 0.000 2.270 140 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.268 140 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.268 140 G C 0.174 175.069 174.900 -0.009 0.000 0.982 140 G CA 0.387 45.477 45.100 -0.018 0.000 0.628 140 G HN 1.515 nan 8.290 nan 0.000 0.544 141 V N 0.899 120.803 119.914 -0.016 0.000 2.459 141 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 141 V C 0.380 176.476 176.094 0.003 0.000 1.029 141 V CA -0.280 62.026 62.300 0.011 0.000 0.874 141 V CB 1.677 33.530 31.823 0.050 0.000 0.985 141 V HN 1.020 nan 8.190 nan 0.000 0.438 142 S N 5.115 120.826 115.700 0.019 0.000 2.501 142 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 142 S C -0.450 174.170 174.600 0.034 0.000 1.096 142 S CA -0.743 57.464 58.200 0.012 0.000 1.063 142 S CB 1.595 64.796 63.200 0.002 0.000 1.042 142 S HN 0.513 nan 8.310 nan 0.000 0.494 143 L N 1.694 122.933 121.223 0.027 0.000 2.994 143 L HA 0.624 4.964 4.340 -0.000 0.000 0.198 143 L C 1.421 178.294 176.870 0.005 0.000 1.530 143 L CA -1.167 53.694 54.840 0.035 0.000 1.565 143 L CB 0.386 42.466 42.059 0.034 0.000 2.470 143 L HN 0.664 nan 8.230 nan 0.000 0.564 144 R N -0.513 119.981 120.500 -0.011 0.000 2.642 144 R HA 0.121 4.461 4.340 -0.000 0.000 0.435 144 R C -0.399 175.868 176.300 -0.054 0.000 1.046 144 R CA -0.024 56.064 56.100 -0.020 0.000 1.103 144 R CB 0.529 30.829 30.300 -0.001 0.000 1.425 144 R HN 0.527 nan 8.270 nan 0.000 0.586 145 E N -0.045 120.095 120.200 -0.100 0.000 2.325 145 E HA -0.267 4.083 4.350 -0.000 0.000 0.232 145 E C 0.397 176.876 176.600 -0.202 0.000 1.276 145 E CA 0.869 57.162 56.400 -0.179 0.000 0.717 145 E CB -0.634 28.898 29.700 -0.280 0.000 1.192 145 E HN 0.756 nan 8.360 nan 0.000 0.380 146 G N -0.826 107.876 108.800 -0.164 0.000 2.293 146 G HA2 0.118 4.078 3.960 -0.000 0.000 0.180 146 G HA3 0.118 4.078 3.960 -0.000 0.000 0.180 146 G C 0.322 175.250 174.900 0.047 0.000 1.517 146 G CA -0.346 44.729 45.100 -0.041 0.000 0.645 146 G HN 0.131 nan 8.290 nan 0.000 1.119 147 L N 3.223 124.445 121.223 -0.003 0.000 2.399 147 L HA 0.392 4.732 4.340 -0.000 0.000 0.257 147 L C -0.090 176.819 176.870 0.064 0.000 1.236 147 L CA -0.812 54.061 54.840 0.054 0.000 1.144 147 L CB -0.450 41.635 42.059 0.044 0.000 1.379 147 L HN 0.183 nan 8.230 nan 0.000 0.414 148 Y N 0.472 120.785 120.300 0.021 0.000 2.641 148 Y HA -0.147 4.403 4.550 -0.000 0.000 0.351 148 Y C 0.387 176.357 175.900 0.118 0.000 1.269 148 Y CA 0.362 58.507 58.100 0.075 0.000 1.485 148 Y CB 0.335 38.833 38.460 0.063 0.000 1.364 148 Y HN 0.261 nan 8.280 nan 0.000 0.651 149 F N 2.890 122.970 119.950 0.216 0.000 2.408 149 F HA 0.365 4.892 4.527 -0.000 0.000 0.344 149 F C -0.288 175.620 175.800 0.180 0.000 1.112 149 F CA -0.616 57.470 58.000 0.143 0.000 1.096 149 F CB 0.521 39.577 39.000 0.093 0.000 1.129 149 F HN 0.431 nan 8.300 nan 0.000 0.486 150 N N 6.860 125.291 118.700 -0.448 0.000 2.397 150 N HA 0.320 5.060 4.740 -0.000 0.000 0.291 150 N C -2.484 172.738 175.510 -0.481 0.000 1.065 150 N CA -1.743 51.108 53.050 -0.331 0.000 0.884 150 N CB 2.836 41.092 38.487 -0.384 0.000 1.551 150 N HN 0.175 nan 8.380 nan 0.000 0.487 151 P HA 0.069 nan 4.420 nan 0.000 0.221 151 P C 0.134 177.240 177.300 -0.323 0.000 1.155 151 P CA 0.933 63.867 63.100 -0.276 0.000 0.812 151 P CB 0.129 31.702 31.700 -0.211 0.000 0.801 152 Y N -0.384 119.833 120.300 -0.140 0.000 2.994 152 Y HA 0.356 4.906 4.550 -0.000 0.000 0.393 152 Y C 0.032 175.877 175.900 -0.092 0.000 1.118 152 Y CA -0.106 57.895 58.100 -0.166 0.000 1.906 152 Y CB -0.994 37.296 38.460 -0.282 0.000 1.925 152 Y HN -0.144 nan 8.280 nan 0.000 0.446 153 F N 0.639 120.532 119.950 -0.095 0.000 2.604 153 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 153 F C -2.848 172.939 175.800 -0.022 0.000 1.136 153 F CA -3.009 54.984 58.000 -0.011 0.000 0.989 153 F CB 1.836 40.789 39.000 -0.079 0.000 1.258 153 F HN -0.164 nan 8.300 nan 0.000 0.451 154 P HA 0.177 nan 4.420 nan 0.000 0.250 154 P C 0.519 177.784 177.300 -0.059 0.000 1.161 154 P CA 2.158 65.106 63.100 -0.254 0.000 0.863 154 P CB 0.095 31.557 31.700 -0.397 0.000 0.827 155 G N 3.512 112.322 108.800 0.018 0.000 2.284 155 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.230 155 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.230 155 G C 0.648 175.581 174.900 0.054 0.000 1.021 155 G CA 0.305 45.444 45.100 0.066 0.000 0.619 155 G HN 0.450 nan 8.290 nan 0.000 0.510 156 Q N -2.058 117.791 119.800 0.081 0.000 2.324 156 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 156 Q C 0.895 176.739 176.000 -0.261 0.000 0.645 156 Q CA 1.686 57.342 55.803 -0.244 0.000 1.377 156 Q CB -1.986 26.381 28.738 -0.618 0.000 1.486 156 Q HN 2.127 nan 8.270 nan 0.000 0.796 157 A N 1.281 124.117 122.820 0.027 0.000 3.000 157 A HA 0.558 4.878 4.320 -0.000 0.000 0.315 157 A C 0.186 177.765 177.584 -0.008 0.000 1.434 157 A CA -0.488 51.568 52.037 0.032 0.000 1.108 157 A CB -0.223 18.834 19.000 0.095 0.000 1.171 157 A HN 0.445 nan 8.150 nan 0.000 0.524 158 I N -0.337 120.055 120.570 -0.297 0.000 2.499 158 I HA 0.693 4.863 4.170 -0.000 0.000 0.296 158 I C 0.534 176.559 176.117 -0.153 0.000 0.992 158 I CA -0.312 60.622 61.300 -0.611 0.000 1.297 158 I CB 2.048 39.352 38.000 -1.159 0.000 1.410 158 I HN 0.281 nan 8.210 nan 0.000 0.507 159 G N 6.581 115.338 108.800 -0.071 0.000 3.434 159 G HA2 0.206 4.166 3.960 -0.000 0.000 0.258 159 G HA3 0.206 4.166 3.960 -0.000 0.000 0.258 159 G C 0.233 175.174 174.900 0.070 0.000 1.128 159 G CA -0.388 44.751 45.100 0.065 0.000 0.792 159 G HN 0.654 nan 8.290 nan 0.000 0.539 160 M N 1.919 121.513 119.600 -0.010 0.000 2.101 160 M HA 0.704 5.184 4.480 -0.000 0.000 0.340 160 M C -0.087 176.064 176.300 -0.249 0.000 1.057 160 M CA -0.713 54.552 55.300 -0.059 0.000 0.984 160 M CB 1.516 34.116 32.600 0.001 0.000 1.560 160 M HN 0.039 nan 8.290 nan 0.000 0.435 161 A N 6.579 129.109 122.820 -0.484 0.000 2.477 161 A HA 0.495 4.815 4.320 -0.000 0.000 0.246 161 A C -2.447 174.786 177.584 -0.586 0.000 1.078 161 A CA -1.141 50.335 52.037 -0.935 0.000 0.770 161 A CB -0.599 17.994 19.000 -0.678 0.000 1.011 161 A HN 0.639 nan 8.150 nan 0.000 0.494 162 P HA 0.242 nan 4.420 nan 0.000 0.256 162 P C -2.369 174.721 177.300 -0.350 0.000 1.688 162 P CA -0.781 61.793 63.100 -0.876 0.000 1.162 162 P CB -0.071 30.821 31.700 -1.346 0.000 1.870 163 P HA 0.322 nan 4.420 nan 0.000 0.206 163 P C 0.309 177.586 177.300 -0.037 0.000 1.854 163 P CA -0.087 62.960 63.100 -0.089 0.000 0.969 163 P CB 0.165 31.828 31.700 -0.062 0.000 1.843 164 I N -1.814 118.743 120.570 -0.021 0.000 4.181 164 I HA 0.076 4.246 4.170 -0.000 0.000 0.331 164 I C 0.937 177.045 176.117 -0.016 0.000 1.312 164 I CA 0.200 61.493 61.300 -0.011 0.000 1.146 164 I CB 0.320 38.316 38.000 -0.007 0.000 1.074 164 I HN 0.044 nan 8.210 nan 0.000 0.402 165 Y N 1.415 121.699 120.300 -0.027 0.000 2.462 165 Y HA 0.238 4.788 4.550 -0.000 0.000 0.261 165 Y C 1.020 176.914 175.900 -0.011 0.000 1.146 165 Y CA -0.055 58.038 58.100 -0.011 0.000 1.283 165 Y CB 0.406 38.861 38.460 -0.009 0.000 1.090 165 Y HN 0.056 nan 8.280 nan 0.000 0.526 166 N N 3.202 121.976 118.700 0.123 0.000 2.598 166 N HA -0.108 4.632 4.740 -0.000 0.000 0.300 166 N C -0.320 175.213 175.510 0.039 0.000 1.224 166 N CA 0.188 53.284 53.050 0.076 0.000 1.125 166 N CB -0.113 38.384 38.487 0.017 0.000 1.468 166 N HN 0.459 nan 8.380 nan 0.000 0.504 167 E N 2.615 122.862 120.200 0.078 0.000 2.168 167 E HA 0.024 4.374 4.350 -0.000 0.000 0.254 167 E C -0.017 176.598 176.600 0.025 0.000 1.228 167 E CA -0.261 56.151 56.400 0.021 0.000 0.956 167 E CB 0.330 30.064 29.700 0.057 0.000 1.031 167 E HN 0.128 nan 8.360 nan 0.000 0.441 168 V N 4.113 124.016 119.914 -0.017 0.000 4.219 168 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 168 V C -0.353 175.712 176.094 -0.050 0.000 1.240 168 V CA -0.729 61.548 62.300 -0.038 0.000 0.821 168 V CB 0.423 32.198 31.823 -0.079 0.000 1.250 168 V HN 0.707 nan 8.190 nan 0.000 0.428 169 L N -0.429 120.719 121.223 -0.124 0.000 5.611 169 L HA 0.128 4.468 4.340 -0.000 0.000 0.231 169 L C -0.588 176.180 176.870 -0.171 0.000 1.106 169 L CA 0.023 54.720 54.840 -0.238 0.000 0.696 169 L CB -0.130 41.514 42.059 -0.691 0.000 1.383 169 L HN 0.801 nan 8.230 nan 0.000 0.154 170 E N 2.111 122.142 120.200 -0.283 0.000 4.170 170 E HA 0.350 4.700 4.350 -0.000 0.000 0.215 170 E C -0.415 176.143 176.600 -0.070 0.000 1.119 170 E CA -0.235 56.102 56.400 -0.105 0.000 1.396 170 E CB 0.281 29.940 29.700 -0.069 0.000 1.182 170 E HN 0.487 nan 8.360 nan 0.000 0.438 171 F N 1.431 121.393 119.950 0.021 0.000 2.532 171 F HA -0.083 4.444 4.527 -0.000 0.000 0.376 171 F C 1.688 177.504 175.800 0.027 0.000 1.162 171 F CA 0.037 58.050 58.000 0.022 0.000 1.382 171 F CB -0.283 38.724 39.000 0.011 0.000 1.670 171 F HN 0.339 nan 8.300 nan 0.000 0.638 172 D N 1.161 121.660 120.400 0.164 0.000 3.725 172 D HA -0.381 4.259 4.640 -0.000 0.000 0.413 172 D C 1.974 178.340 176.300 0.111 0.000 1.205 172 D CA 2.347 56.419 54.000 0.120 0.000 1.211 172 D CB -0.257 40.605 40.800 0.102 0.000 0.901 172 D HN 0.359 nan 8.370 nan 0.000 0.578 173 D N -0.564 119.901 120.400 0.108 0.000 2.144 173 D HA 0.041 4.681 4.640 -0.000 0.000 0.199 173 D C 0.635 176.973 176.300 0.064 0.000 0.984 173 D CA 1.931 55.975 54.000 0.073 0.000 0.834 173 D CB -0.188 40.647 40.800 0.057 0.000 0.955 173 D HN 0.526 nan 8.370 nan 0.000 0.465 174 G N 0.020 108.873 108.800 0.090 0.000 2.881 174 G HA2 0.059 4.019 3.960 -0.000 0.000 0.597 174 G HA3 0.059 4.019 3.960 -0.000 0.000 0.597 174 G C -0.581 174.264 174.900 -0.092 0.000 1.188 174 G CA -0.200 44.926 45.100 0.042 0.000 1.218 174 G HN 0.235 nan 8.290 nan 0.000 0.544 175 T N 1.025 115.401 114.554 -0.297 0.000 2.881 175 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 175 T C -2.904 171.323 174.700 -0.789 0.000 1.000 175 T CA -1.767 59.922 62.100 -0.686 0.000 0.978 175 T CB 2.739 71.081 68.868 -0.876 0.000 0.997 175 T HN 0.249 nan 8.240 nan 0.000 0.443 176 P HA 0.286 nan 4.420 nan 0.000 0.260 176 P C -0.069 177.068 177.300 -0.271 0.000 1.207 176 P CA -0.177 62.774 63.100 -0.247 0.000 0.780 176 P CB -0.015 31.598 31.700 -0.145 0.000 0.789 177 A N 3.299 126.064 122.820 -0.091 0.000 3.117 177 A HA 0.245 4.565 4.320 -0.000 0.000 0.255 177 A C 0.894 178.378 177.584 -0.166 0.000 1.583 177 A CA -0.206 51.862 52.037 0.053 0.000 1.234 177 A CB -1.122 18.074 19.000 0.328 0.000 1.076 177 A HN 0.517 nan 8.150 nan 0.000 0.653 178 T N -2.455 111.981 114.554 -0.197 0.000 2.766 178 T HA 0.238 4.588 4.350 -0.000 0.000 0.295 178 T C 1.443 175.910 174.700 -0.388 0.000 1.024 178 T CA -0.583 61.307 62.100 -0.350 0.000 1.018 178 T CB 0.503 69.338 68.868 -0.055 0.000 1.002 178 T HN 0.273 nan 8.240 nan 0.000 0.532 179 M N 0.489 119.838 119.600 -0.418 0.000 2.106 179 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 179 M C 2.459 178.712 176.300 -0.078 0.000 1.068 179 M CA 1.681 56.872 55.300 -0.182 0.000 1.100 179 M CB -1.101 31.530 32.600 0.052 0.000 1.351 179 M HN 0.809 nan 8.290 nan 0.000 0.404 180 S N -0.402 115.288 115.700 -0.017 0.000 2.329 180 S HA -0.137 4.333 4.470 -0.000 0.000 0.215 180 S C 1.714 176.376 174.600 0.103 0.000 1.031 180 S CA 0.787 59.019 58.200 0.052 0.000 0.985 180 S CB -0.337 62.925 63.200 0.103 0.000 0.917 180 S HN 0.419 nan 8.310 nan 0.000 0.441 181 Q N 0.872 120.704 119.800 0.052 0.000 2.217 181 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 181 Q C 2.140 178.199 176.000 0.097 0.000 0.988 181 Q CA 1.284 57.117 55.803 0.050 0.000 0.878 181 Q CB -0.733 27.991 28.738 -0.022 0.000 0.909 181 Q HN 0.393 nan 8.270 nan 0.000 0.424 182 V N 0.211 120.167 119.914 0.071 0.000 2.591 182 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 182 V C 2.067 178.226 176.094 0.108 0.000 1.053 182 V CA 1.556 63.917 62.300 0.101 0.000 1.068 182 V CB -0.409 31.433 31.823 0.032 0.000 0.689 182 V HN 0.395 nan 8.190 nan 0.000 0.462 183 A N 0.065 122.949 122.820 0.106 0.000 1.897 183 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 183 A C 2.313 180.119 177.584 0.371 0.000 1.181 183 A CA 1.806 53.931 52.037 0.146 0.000 0.620 183 A CB -0.591 18.354 19.000 -0.091 0.000 0.821 183 A HN 0.567 nan 8.150 nan 0.000 0.443 184 K N -0.226 120.437 120.400 0.438 0.000 2.103 184 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 184 K C 1.021 177.840 176.600 0.364 0.000 1.048 184 K CA 2.015 58.569 56.287 0.445 0.000 0.930 184 K CB -0.351 32.282 32.500 0.222 0.000 0.716 184 K HN 0.320 nan 8.250 nan 0.000 0.444 185 D N 0.543 121.098 120.400 0.259 0.000 2.144 185 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 185 D C 1.829 178.251 176.300 0.203 0.000 0.978 185 D CA 0.787 54.916 54.000 0.214 0.000 0.833 185 D CB -0.113 40.808 40.800 0.203 0.000 0.961 185 D HN 0.107 nan 8.370 nan 0.000 0.470 186 V N -0.224 119.803 119.914 0.189 0.000 2.488 186 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 186 V C 2.179 178.410 176.094 0.228 0.000 1.046 186 V CA 1.250 63.655 62.300 0.176 0.000 1.053 186 V CB -0.206 31.679 31.823 0.103 0.000 0.679 186 V HN 0.259 nan 8.190 nan 0.000 0.458 187 C N -0.178 119.247 119.300 0.208 0.000 2.453 187 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 187 C C 2.813 177.796 174.990 -0.012 0.000 1.262 187 C CA 1.783 60.861 59.018 0.099 0.000 1.718 187 C CB -1.325 26.512 27.740 0.161 0.000 2.031 187 C HN 0.637 nan 8.230 nan 0.000 0.480 188 T N 0.872 115.470 114.554 0.072 0.000 2.737 188 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 188 T C 1.430 176.116 174.700 -0.024 0.000 1.040 188 T CA 2.000 64.097 62.100 -0.005 0.000 1.142 188 T CB -0.447 68.495 68.868 0.123 0.000 0.861 188 T HN 0.635 nan 8.240 nan 0.000 0.456 189 F N 1.236 121.168 119.950 -0.030 0.000 2.146 189 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 189 F C 1.877 177.698 175.800 0.035 0.000 1.096 189 F CA 1.002 59.019 58.000 0.028 0.000 1.275 189 F CB -0.327 38.712 39.000 0.066 0.000 1.008 189 F HN 0.030 nan 8.300 nan 0.000 0.480 190 L N 0.251 121.495 121.223 0.035 0.000 2.275 190 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 190 L C 2.535 179.248 176.870 -0.262 0.000 1.119 190 L CA 1.189 55.944 54.840 -0.143 0.000 0.790 190 L CB -0.594 41.449 42.059 -0.026 0.000 0.919 190 L HN 0.203 nan 8.230 nan 0.000 0.443 191 R N 0.096 120.432 120.500 -0.273 0.000 2.064 191 R HA -0.251 4.089 4.340 -0.000 0.000 0.228 191 R C 2.186 178.277 176.300 -0.348 0.000 1.144 191 R CA 1.979 57.869 56.100 -0.350 0.000 0.932 191 R CB -0.933 29.035 30.300 -0.552 0.000 0.833 191 R HN 0.341 nan 8.270 nan 0.000 0.429 192 W N 0.825 121.814 121.300 -0.517 0.000 2.364 192 W HA -0.075 4.585 4.660 -0.000 0.000 0.281 192 W C 1.760 177.981 176.519 -0.497 0.000 1.219 192 W CA 1.840 58.899 57.345 -0.477 0.000 1.220 192 W CB -0.249 28.928 29.460 -0.472 0.000 1.127 192 W HN 0.310 nan 8.180 nan 0.000 0.556 193 A N 0.305 122.723 122.820 -0.671 0.000 1.929 193 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 193 A C 2.045 179.260 177.584 -0.616 0.000 1.176 193 A CA 1.950 53.491 52.037 -0.826 0.000 0.628 193 A CB -1.192 17.338 19.000 -0.782 0.000 0.816 193 A HN 0.357 nan 8.150 nan 0.000 0.444 194 A N -1.401 121.148 122.820 -0.452 0.000 1.984 194 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 194 A C 1.147 178.541 177.584 -0.317 0.000 1.173 194 A CA 1.018 52.873 52.037 -0.302 0.000 0.673 194 A CB 0.039 18.918 19.000 -0.203 0.000 0.830 194 A HN 0.449 nan 8.150 nan 0.000 0.453 195 E N -0.216 119.761 120.200 -0.372 0.000 3.117 195 E HA 0.239 4.589 4.350 -0.000 0.000 0.262 195 E C -2.406 173.965 176.600 -0.382 0.000 1.202 195 E CA -1.647 54.573 56.400 -0.299 0.000 0.853 195 E CB 1.169 30.774 29.700 -0.158 0.000 1.426 195 E HN 0.138 nan 8.360 nan 0.000 0.387 196 P HA -0.185 nan 4.420 nan 0.000 0.217 196 P C 1.210 178.398 177.300 -0.187 0.000 1.151 196 P CA 0.883 63.517 63.100 -0.776 0.000 0.828 196 P CB 0.137 31.298 31.700 -0.898 0.000 0.788 197 E N -0.231 119.882 120.200 -0.146 0.000 2.267 197 E HA -0.319 4.031 4.350 -0.000 0.000 0.197 197 E C 1.780 178.421 176.600 0.068 0.000 0.998 197 E CA 0.987 57.371 56.400 -0.026 0.000 0.830 197 E CB -1.455 28.207 29.700 -0.064 0.000 0.751 197 E HN 0.382 nan 8.360 nan 0.000 0.491 198 H N 2.157 121.201 119.070 -0.043 0.000 2.322 198 H HA -0.237 4.319 4.556 -0.000 0.000 0.282 198 H C 1.054 176.411 175.328 0.049 0.000 1.130 198 H CA 2.756 58.797 56.048 -0.013 0.000 1.160 198 H CB -0.039 29.693 29.762 -0.050 0.000 1.352 198 H HN 0.242 nan 8.280 nan 0.000 0.469 199 D N -0.990 119.572 120.400 0.269 0.000 2.137 199 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 199 D C 2.385 178.762 176.300 0.129 0.000 0.970 199 D CA 0.798 54.937 54.000 0.231 0.000 0.837 199 D CB -0.702 40.304 40.800 0.343 0.000 0.981 199 D HN 0.546 nan 8.370 nan 0.000 0.475 200 H N 1.528 120.635 119.070 0.063 0.000 2.387 200 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 200 H C 2.183 177.507 175.328 -0.008 0.000 1.099 200 H CA 1.676 57.742 56.048 0.030 0.000 1.315 200 H CB 0.362 30.145 29.762 0.034 0.000 1.380 200 H HN 0.120 nan 8.280 nan 0.000 0.513 201 R N 1.091 121.623 120.500 0.055 0.000 2.070 201 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 201 R C 2.051 178.303 176.300 -0.081 0.000 1.137 201 R CA 1.648 57.735 56.100 -0.021 0.000 0.945 201 R CB -0.343 29.936 30.300 -0.034 0.000 0.845 201 R HN 0.138 nan 8.270 nan 0.000 0.430 202 K N 0.113 120.448 120.400 -0.108 0.000 2.442 202 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 202 K C 2.261 178.815 176.600 -0.076 0.000 1.042 202 K CA 0.954 57.181 56.287 -0.100 0.000 0.958 202 K CB -0.058 32.367 32.500 -0.125 0.000 0.766 202 K HN 0.263 nan 8.250 nan 0.000 0.474 203 R N 0.863 121.307 120.500 -0.094 0.000 2.062 203 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 203 R C 2.075 178.304 176.300 -0.119 0.000 1.128 203 R CA 1.164 57.200 56.100 -0.107 0.000 0.960 203 R CB 0.008 30.208 30.300 -0.166 0.000 0.855 203 R HN 0.110 nan 8.270 nan 0.000 0.432 204 M N -0.361 119.148 119.600 -0.151 0.000 2.229 204 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 204 M C 2.254 178.511 176.300 -0.072 0.000 1.063 204 M CA 1.533 56.764 55.300 -0.115 0.000 1.114 204 M CB -0.251 32.284 32.600 -0.108 0.000 1.387 204 M HN 0.373 nan 8.290 nan 0.000 0.420 205 G N 1.071 109.831 108.800 -0.068 0.000 2.422 205 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 205 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 205 G C 1.471 176.345 174.900 -0.044 0.000 1.146 205 G CA 0.644 45.713 45.100 -0.052 0.000 0.769 205 G HN 0.417 nan 8.290 nan 0.000 0.547 206 L N 0.283 121.478 121.223 -0.047 0.000 2.079 206 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 206 L C 2.543 179.393 176.870 -0.034 0.000 1.081 206 L CA 2.120 56.938 54.840 -0.036 0.000 0.752 206 L CB -0.267 41.772 42.059 -0.034 0.000 0.896 206 L HN 0.179 nan 8.230 nan 0.000 0.433 207 K N -1.184 119.192 120.400 -0.040 0.000 2.098 207 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 207 K C 2.101 178.683 176.600 -0.029 0.000 1.051 207 K CA 1.205 57.472 56.287 -0.034 0.000 0.957 207 K CB -0.410 32.066 32.500 -0.040 0.000 0.738 207 K HN 0.243 nan 8.250 nan 0.000 0.447 208 M N 1.318 120.899 119.600 -0.032 0.000 2.108 208 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 208 M C 1.788 178.073 176.300 -0.025 0.000 1.066 208 M CA 1.720 57.004 55.300 -0.027 0.000 1.107 208 M CB -0.318 32.264 32.600 -0.029 0.000 1.356 208 M HN 0.199 nan 8.290 nan 0.000 0.406 209 L N -0.620 120.587 121.223 -0.027 0.000 2.217 209 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 209 L C 2.336 179.193 176.870 -0.022 0.000 1.107 209 L CA 0.532 55.358 54.840 -0.024 0.000 0.783 209 L CB -0.320 41.725 42.059 -0.024 0.000 0.919 209 L HN 0.307 nan 8.230 nan 0.000 0.442 210 L N -1.619 119.591 121.223 -0.021 0.000 2.102 210 L HA -0.116 4.224 4.340 -0.000 0.000 0.202 210 L C 2.553 179.413 176.870 -0.016 0.000 1.076 210 L CA 0.561 55.391 54.840 -0.018 0.000 0.761 210 L CB -0.194 41.854 42.059 -0.017 0.000 0.921 210 L HN 0.212 nan 8.230 nan 0.000 0.444 211 M N -1.218 118.372 119.600 -0.016 0.000 2.108 211 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 211 M C 2.300 178.593 176.300 -0.011 0.000 1.066 211 M CA 1.907 57.199 55.300 -0.013 0.000 1.107 211 M CB -0.745 31.847 32.600 -0.013 0.000 1.356 211 M HN 0.217 nan 8.290 nan 0.000 0.406 212 M N -0.155 119.436 119.600 -0.015 0.000 2.086 212 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 212 M C 1.963 178.252 176.300 -0.018 0.000 1.067 212 M CA 1.743 57.033 55.300 -0.016 0.000 1.116 212 M CB -1.214 31.373 32.600 -0.021 0.000 1.348 212 M HN 0.319 nan 8.290 nan 0.000 0.407 213 G N -1.032 107.756 108.800 -0.019 0.000 2.625 213 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 213 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 213 G C 1.322 176.214 174.900 -0.014 0.000 1.132 213 G CA 0.899 45.986 45.100 -0.021 0.000 0.782 213 G HN 0.460 nan 8.290 nan 0.000 0.538 214 L N -0.568 120.650 121.223 -0.009 0.000 2.269 214 L HA 0.416 4.756 4.340 -0.000 0.000 0.200 214 L C 2.516 179.388 176.870 0.004 0.000 1.069 214 L CA 0.823 55.661 54.840 -0.002 0.000 0.804 214 L CB -0.271 41.786 42.059 -0.003 0.000 0.987 214 L HN 0.089 nan 8.230 nan 0.000 0.468 215 L N -0.871 120.354 121.223 0.003 0.000 1.988 215 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 215 L C 2.552 179.434 176.870 0.019 0.000 1.071 215 L CA 1.424 56.270 54.840 0.010 0.000 0.744 215 L CB -0.723 41.340 42.059 0.006 0.000 0.893 215 L HN 0.272 nan 8.230 nan 0.000 0.433 216 L N -0.183 121.043 121.223 0.005 0.000 2.034 216 L HA -0.255 4.085 4.340 -0.000 0.000 0.217 216 L C -0.190 176.693 176.870 0.022 0.000 1.077 216 L CA 2.181 57.021 54.840 -0.000 0.000 0.769 216 L CB -1.347 40.690 42.059 -0.036 0.000 0.890 216 L HN 0.216 nan 8.230 nan 0.000 0.435 217 P HA -0.168 nan 4.420 nan 0.000 0.213 217 P C 1.913 179.281 177.300 0.114 0.000 1.170 217 P CA 1.248 64.388 63.100 0.066 0.000 0.893 217 P CB 0.015 31.737 31.700 0.036 0.000 0.784 218 L N -0.816 120.447 121.223 0.067 0.000 2.021 218 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 218 L C 2.339 179.254 176.870 0.075 0.000 1.074 218 L CA 1.714 56.588 54.840 0.058 0.000 0.760 218 L CB -1.373 40.704 42.059 0.031 0.000 0.889 218 L HN -0.114 nan 8.230 nan 0.000 0.433 219 V N -1.475 118.488 119.914 0.081 0.000 2.515 219 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 219 V C 2.169 178.348 176.094 0.142 0.000 1.058 219 V CA 1.555 63.909 62.300 0.090 0.000 1.064 219 V CB -0.727 31.139 31.823 0.071 0.000 0.675 219 V HN 0.363 nan 8.190 nan 0.000 0.461 220 Y N 1.552 121.857 120.300 0.007 0.000 2.145 220 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 220 Y C 2.445 178.360 175.900 0.025 0.000 1.145 220 Y CA 1.324 59.425 58.100 0.002 0.000 1.148 220 Y CB -0.749 37.706 38.460 -0.007 0.000 0.981 220 Y HN 0.158 nan 8.280 nan 0.000 0.507 221 A N 0.091 122.980 122.820 0.116 0.000 1.908 221 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 221 A C 2.397 180.004 177.584 0.038 0.000 1.181 221 A CA 2.063 54.119 52.037 0.031 0.000 0.627 221 A CB -0.844 18.189 19.000 0.054 0.000 0.818 221 A HN 0.580 nan 8.150 nan 0.000 0.445 222 M N -0.619 119.015 119.600 0.056 0.000 2.065 222 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 222 M C 2.307 178.691 176.300 0.140 0.000 1.069 222 M CA 2.387 57.734 55.300 0.078 0.000 1.110 222 M CB -0.288 32.351 32.600 0.065 0.000 1.328 222 M HN 0.575 nan 8.290 nan 0.000 0.405 223 K N -0.374 120.088 120.400 0.103 0.000 2.103 223 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 223 K C 2.004 178.686 176.600 0.136 0.000 1.052 223 K CA 1.102 57.480 56.287 0.151 0.000 0.945 223 K CB -0.218 32.319 32.500 0.061 0.000 0.722 223 K HN -0.041 nan 8.250 nan 0.000 0.443 224 R N 0.864 121.334 120.500 -0.050 0.000 2.094 224 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 224 R C 2.359 178.702 176.300 0.071 0.000 1.137 224 R CA 1.997 58.044 56.100 -0.089 0.000 0.943 224 R CB -1.387 28.776 30.300 -0.228 0.000 0.850 224 R HN 0.611 nan 8.270 nan 0.000 0.433 225 H N 0.556 119.631 119.070 0.008 0.000 2.289 225 H HA -0.158 4.398 4.556 -0.000 0.000 0.294 225 H C 1.670 177.028 175.328 0.050 0.000 1.095 225 H CA 2.435 58.499 56.048 0.026 0.000 1.256 225 H CB 0.219 29.991 29.762 0.016 0.000 1.359 225 H HN 0.066 nan 8.280 nan 0.000 0.487 226 K N -0.489 119.938 120.400 0.045 0.000 2.155 226 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 226 K C 1.910 178.457 176.600 -0.088 0.000 1.052 226 K CA 1.218 57.467 56.287 -0.064 0.000 0.948 226 K CB -0.080 32.437 32.500 0.028 0.000 0.728 226 K HN 0.305 nan 8.250 nan 0.000 0.448 227 W N 0.235 121.478 121.300 -0.096 0.000 3.047 227 W HA 0.048 4.708 4.660 -0.000 0.000 0.250 227 W C 2.313 178.775 176.519 -0.095 0.000 1.314 227 W CA 0.495 57.790 57.345 -0.083 0.000 1.540 227 W CB -0.353 29.066 29.460 -0.068 0.000 1.127 227 W HN 0.041 nan 8.180 nan 0.000 0.679 228 S N 0.179 115.914 115.700 0.058 0.000 2.372 228 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 228 S C 2.001 176.582 174.600 -0.032 0.000 1.044 228 S CA 2.092 60.285 58.200 -0.011 0.000 1.050 228 S CB -0.758 62.386 63.200 -0.095 0.000 0.901 228 S HN 0.049 nan 8.310 nan 0.000 0.447 229 V N 1.327 121.189 119.914 -0.087 0.000 2.324 229 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 229 V C 2.440 178.497 176.094 -0.063 0.000 1.060 229 V CA 2.209 64.455 62.300 -0.091 0.000 1.042 229 V CB -0.488 31.254 31.823 -0.136 0.000 0.650 229 V HN 0.557 nan 8.190 nan 0.000 0.450 230 L N -1.070 120.121 121.223 -0.053 0.000 2.270 230 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 230 L C 2.546 179.448 176.870 0.052 0.000 1.104 230 L CA 0.823 55.653 54.840 -0.016 0.000 0.804 230 L CB -0.421 41.612 42.059 -0.045 0.000 0.937 230 L HN 0.231 nan 8.230 nan 0.000 0.450 231 K N 0.081 120.530 120.400 0.082 0.000 2.103 231 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 231 K C 1.952 178.572 176.600 0.033 0.000 1.052 231 K CA 1.411 57.741 56.287 0.072 0.000 0.945 231 K CB -0.248 32.297 32.500 0.075 0.000 0.722 231 K HN 0.322 nan 8.250 nan 0.000 0.443 232 S N 1.484 117.194 115.700 0.016 0.000 2.605 232 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 232 S C 0.644 175.245 174.600 0.002 0.000 0.958 232 S CA -0.618 57.586 58.200 0.007 0.000 0.919 232 S CB -0.450 62.750 63.200 0.001 0.000 0.780 232 S HN 0.261 nan 8.310 nan 0.000 0.507 233 R N 2.151 122.652 120.500 0.001 0.000 2.484 233 R HA 0.192 4.532 4.340 -0.000 0.000 0.293 233 R C -0.760 175.541 176.300 0.002 0.000 1.023 233 R CA 0.024 56.122 56.100 -0.004 0.000 1.037 233 R CB 0.132 30.426 30.300 -0.010 0.000 0.951 233 R HN 0.152 nan 8.270 nan 0.000 0.418 234 K N 4.891 125.293 120.400 0.002 0.000 2.206 234 K HA 0.371 4.691 4.320 -0.000 0.000 0.264 234 K C -0.245 176.360 176.600 0.009 0.000 0.967 234 K CA -0.730 55.561 56.287 0.007 0.000 0.844 234 K CB 1.725 34.229 32.500 0.007 0.000 1.099 234 K HN 0.452 nan 8.250 nan 0.000 0.441 235 L N 1.308 122.540 121.223 0.014 0.000 2.358 235 L HA 0.746 5.086 4.340 -0.000 0.000 0.268 235 L C -0.139 176.752 176.870 0.036 0.000 1.032 235 L CA -1.003 53.849 54.840 0.020 0.000 0.805 235 L CB 1.704 43.771 42.059 0.012 0.000 1.253 235 L HN 0.771 nan 8.230 nan 0.000 0.452 236 A N 1.184 124.038 122.820 0.055 0.000 2.520 236 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 236 A C -2.060 175.616 177.584 0.154 0.000 1.051 236 A CA -0.375 51.710 52.037 0.080 0.000 0.690 236 A CB 1.599 20.630 19.000 0.051 0.000 1.281 236 A HN 0.514 nan 8.150 nan 0.000 0.402 237 Y N 1.828 122.126 120.300 -0.002 0.000 2.326 237 Y HA 0.637 5.187 4.550 -0.000 0.000 0.331 237 Y C -0.074 175.824 175.900 -0.002 0.000 0.962 237 Y CA -1.214 56.884 58.100 -0.002 0.000 1.167 237 Y CB 1.351 39.810 38.460 -0.001 0.000 1.148 237 Y HN 0.654 nan 8.280 nan 0.000 0.463 238 R N 6.823 127.240 120.500 -0.138 0.000 2.651 238 R HA 0.318 4.658 4.340 -0.000 0.000 0.282 238 R C -2.520 173.608 176.300 -0.286 0.000 1.565 238 R CA -1.585 54.380 56.100 -0.224 0.000 1.661 238 R CB 0.560 30.814 30.300 -0.075 0.000 1.189 238 R HN 0.480 nan 8.270 nan 0.000 0.621 239 P HA 0.293 nan 4.420 nan 0.000 0.276 239 P C -2.496 174.692 177.300 -0.187 0.000 1.244 239 P CA -1.471 61.422 63.100 -0.344 0.000 0.801 239 P CB 0.176 31.586 31.700 -0.484 0.000 1.006 240 P HA 0.088 nan 4.420 nan 0.000 0.267 240 P C -0.989 176.271 177.300 -0.067 0.000 1.200 240 P CA 0.409 63.468 63.100 -0.068 0.000 0.772 240 P CB 0.365 32.041 31.700 -0.040 0.000 0.855 241 K N 0.000 120.368 120.400 -0.053 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 241 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543