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 2cci_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.021 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.215 63.200 0.025 0.000 0.593 1 M N 1.695 121.296 119.600 0.002 0.000 2.313 1 M HA 0.407 4.882 4.480 -0.008 0.000 0.273 1 M C 0.902 177.198 176.300 -0.007 0.000 1.049 1 M CA 0.253 55.562 55.300 0.015 0.000 1.004 1 M CB -0.145 32.378 32.600 -0.127 0.000 1.461 1 M HN 0.384 nan 8.290 nan 0.000 0.514 2 E N 0.835 121.007 120.200 -0.046 0.000 2.333 2 E HA -0.148 4.198 4.350 -0.008 0.000 0.198 2 E C 1.202 177.739 176.600 -0.104 0.000 1.007 2 E CA 0.706 57.069 56.400 -0.062 0.000 0.845 2 E CB 0.121 29.788 29.700 -0.056 0.000 0.766 2 E HN 0.466 nan 8.360 nan 0.000 0.507 3 N N -0.177 118.406 118.700 -0.194 0.000 2.416 3 N HA -0.024 4.712 4.740 -0.008 0.000 0.177 3 N C -0.167 175.118 175.510 -0.376 0.000 1.036 3 N CA 0.511 53.368 53.050 -0.322 0.000 0.901 3 N CB 0.170 38.390 38.487 -0.445 0.000 0.976 3 N HN -0.007 nan 8.380 nan 0.000 0.444 4 F N 1.330 121.227 119.950 -0.090 0.000 2.410 4 F HA 0.290 4.813 4.527 -0.007 0.000 0.348 4 F C 0.936 176.674 175.800 -0.103 0.000 1.106 4 F CA -0.652 57.291 58.000 -0.095 0.000 1.163 4 F CB 0.925 39.852 39.000 -0.120 0.000 1.129 4 F HN -0.210 nan 8.300 nan 0.000 0.516 5 Q N 4.359 124.220 119.800 0.103 0.000 2.372 5 Q HA 0.264 4.600 4.340 -0.008 0.000 0.259 5 Q C -0.946 175.059 176.000 0.008 0.000 0.993 5 Q CA -0.851 54.966 55.803 0.022 0.000 0.854 5 Q CB 0.876 29.613 28.738 -0.001 0.000 1.231 5 Q HN 0.582 nan 8.270 nan 0.000 0.462 6 K N 2.750 123.124 120.400 -0.043 0.000 2.412 6 K HA 0.056 4.372 4.320 -0.008 0.000 0.284 6 K C 0.548 177.132 176.600 -0.026 0.000 1.046 6 K CA -0.313 55.934 56.287 -0.068 0.000 0.999 6 K CB 1.180 33.561 32.500 -0.198 0.000 0.941 6 K HN 0.438 nan 8.250 nan 0.000 0.474 7 V N 2.692 122.604 119.914 -0.004 0.000 2.326 7 V HA -0.101 4.014 4.120 -0.008 0.000 0.237 7 V C 0.584 176.694 176.094 0.026 0.000 1.044 7 V CA 1.099 63.396 62.300 -0.006 0.000 1.035 7 V CB -0.302 31.496 31.823 -0.043 0.000 0.675 7 V HN 0.935 nan 8.190 nan 0.000 0.470 8 E N -0.800 119.435 120.200 0.058 0.000 2.445 8 E HA 0.467 4.812 4.350 -0.008 0.000 0.279 8 E C -1.077 175.612 176.600 0.148 0.000 1.018 8 E CA -0.981 55.473 56.400 0.090 0.000 0.816 8 E CB 1.791 31.519 29.700 0.046 0.000 1.356 8 E HN 0.065 nan 8.360 nan 0.000 0.462 9 K N 0.515 120.988 120.400 0.122 0.000 2.270 9 K HA 0.313 4.628 4.320 -0.008 0.000 0.276 9 K C -0.293 176.322 176.600 0.024 0.000 1.023 9 K CA -0.005 56.317 56.287 0.058 0.000 0.955 9 K CB 0.614 33.124 32.500 0.017 0.000 0.975 9 K HN 0.574 nan 8.250 nan 0.000 0.471 10 I N 1.250 121.811 120.570 -0.015 0.000 4.442 10 I HA 0.279 4.445 4.170 -0.008 0.000 0.331 10 I C 0.018 176.117 176.117 -0.031 0.000 1.364 10 I CA 0.103 61.411 61.300 0.013 0.000 1.207 10 I CB 1.614 39.672 38.000 0.097 0.000 1.298 10 I HN 0.817 nan 8.210 nan 0.000 0.463 11 G N 0.748 109.505 108.800 -0.072 0.000 3.231 11 G HA2 -0.039 3.917 3.960 -0.008 0.000 0.232 11 G HA3 -0.039 3.917 3.960 -0.008 0.000 0.232 11 G C -0.586 174.260 174.900 -0.090 0.000 2.928 11 G CA -0.773 44.283 45.100 -0.073 0.000 0.879 11 G HN -0.029 nan 8.290 nan 0.000 0.424 12 E N -0.433 119.700 120.200 -0.112 0.000 0.843 12 E HA -0.162 4.183 4.350 -0.008 0.000 0.347 12 E C 1.046 177.596 176.600 -0.084 0.000 1.156 12 E CA 1.577 57.914 56.400 -0.104 0.000 1.297 12 E CB -0.496 29.157 29.700 -0.079 0.000 0.467 12 E HN 1.099 nan 8.360 nan 0.000 0.352 13 G N 2.504 111.257 108.800 -0.079 0.000 4.433 13 G HA2 0.199 4.154 3.960 -0.008 0.000 0.304 13 G HA3 0.199 4.154 3.960 -0.008 0.000 0.304 13 G C 0.826 175.723 174.900 -0.004 0.000 1.254 13 G CA 0.440 45.513 45.100 -0.044 0.000 0.999 13 G HN 0.571 nan 8.290 nan 0.000 0.576 14 T N -0.851 113.682 114.554 -0.034 0.000 10.123 14 T HA -0.359 3.987 4.350 -0.008 0.000 0.405 14 T C 1.064 175.694 174.700 -0.117 0.000 1.550 14 T CA 2.196 64.258 62.100 -0.064 0.000 2.509 14 T CB -0.990 67.848 68.868 -0.051 0.000 2.883 14 T HN 0.541 nan 8.240 nan 0.000 1.132 15 Y N 0.893 121.173 120.300 -0.034 0.000 2.681 15 Y HA 0.492 5.037 4.550 -0.008 0.000 0.267 15 Y C 1.151 177.028 175.900 -0.038 0.000 1.166 15 Y CA 0.630 58.712 58.100 -0.029 0.000 1.209 15 Y CB 1.198 39.646 38.460 -0.020 0.000 1.161 15 Y HN 0.657 nan 8.280 nan 0.000 0.534 16 G N -0.655 108.173 108.800 0.047 0.000 2.359 16 G HA2 0.123 4.078 3.960 -0.008 0.000 0.303 16 G HA3 0.123 4.078 3.960 -0.008 0.000 0.303 16 G C -1.658 173.214 174.900 -0.047 0.000 1.293 16 G CA -0.798 44.309 45.100 0.012 0.000 0.964 16 G HN -0.019 nan 8.290 nan 0.000 0.531 17 V N -0.895 118.952 119.914 -0.113 0.000 2.837 17 V HA 0.732 4.847 4.120 -0.008 0.000 0.310 17 V C 0.566 176.403 176.094 -0.428 0.000 1.059 17 V CA -0.866 61.257 62.300 -0.294 0.000 1.004 17 V CB 1.579 33.143 31.823 -0.432 0.000 1.045 17 V HN 0.938 nan 8.190 nan 0.000 0.465 18 V N 2.855 122.523 119.914 -0.410 0.000 2.357 18 V HA 0.459 4.575 4.120 -0.008 0.000 0.284 18 V C -0.771 175.137 176.094 -0.310 0.000 1.018 18 V CA -0.493 61.648 62.300 -0.266 0.000 0.841 18 V CB 0.666 32.421 31.823 -0.115 0.000 0.991 18 V HN 0.742 nan 8.190 nan 0.000 0.437 19 Y N 2.364 122.706 120.300 0.070 0.000 2.545 19 Y HA 0.595 5.140 4.550 -0.007 0.000 0.324 19 Y C 0.371 176.307 175.900 0.059 0.000 1.220 19 Y CA -1.005 57.129 58.100 0.056 0.000 1.290 19 Y CB 1.129 39.618 38.460 0.049 0.000 1.355 19 Y HN 0.412 nan 8.280 nan 0.000 0.516 20 K N 1.020 121.546 120.400 0.209 0.000 2.323 20 K HA 0.831 5.146 4.320 -0.008 0.000 0.259 20 K C -1.530 175.080 176.600 0.016 0.000 0.947 20 K CA -0.509 55.817 56.287 0.065 0.000 0.819 20 K CB 1.146 33.603 32.500 -0.072 0.000 1.109 20 K HN 0.836 nan 8.250 nan 0.000 0.429 21 A N 4.103 126.919 122.820 -0.007 0.000 2.479 21 A HA 0.689 5.004 4.320 -0.008 0.000 0.296 21 A C -1.238 176.379 177.584 0.055 0.000 1.121 21 A CA -0.937 51.113 52.037 0.021 0.000 0.743 21 A CB 1.423 20.433 19.000 0.016 0.000 1.323 21 A HN 0.802 nan 8.150 nan 0.000 0.415 22 R N 1.380 121.940 120.500 0.100 0.000 2.480 22 R HA 0.285 4.621 4.340 -0.008 0.000 0.306 22 R C -0.808 175.567 176.300 0.125 0.000 0.958 22 R CA -0.847 55.306 56.100 0.089 0.000 0.861 22 R CB 1.527 31.835 30.300 0.013 0.000 1.171 22 R HN 0.775 nan 8.270 nan 0.000 0.445 23 N N 2.698 121.456 118.700 0.097 0.000 2.438 23 N HA -0.039 4.696 4.740 -0.008 0.000 0.267 23 N C 0.224 175.675 175.510 -0.097 0.000 1.222 23 N CA 0.460 53.444 53.050 -0.109 0.000 0.930 23 N CB 0.909 39.325 38.487 -0.118 0.000 1.083 23 N HN 0.504 nan 8.380 nan 0.000 0.476 24 K N 3.048 123.368 120.400 -0.133 0.000 2.362 24 K HA -0.009 4.306 4.320 -0.008 0.000 0.200 24 K C 1.347 177.898 176.600 -0.082 0.000 1.046 24 K CA 0.958 57.191 56.287 -0.089 0.000 0.952 24 K CB 0.311 32.757 32.500 -0.090 0.000 0.753 24 K HN 0.544 nan 8.250 nan 0.000 0.466 25 L N -0.675 120.486 121.223 -0.104 0.000 2.316 25 L HA 0.001 4.336 4.340 -0.008 0.000 0.207 25 L C 2.202 179.036 176.870 -0.060 0.000 1.070 25 L CA 0.913 55.704 54.840 -0.081 0.000 0.820 25 L CB -0.122 41.880 42.059 -0.096 0.000 0.992 25 L HN 0.184 nan 8.230 nan 0.000 0.466 26 T N -4.311 110.206 114.554 -0.061 0.000 3.014 26 T HA 0.272 4.617 4.350 -0.008 0.000 0.250 26 T C 1.501 176.190 174.700 -0.018 0.000 1.060 26 T CA 0.551 62.630 62.100 -0.035 0.000 1.040 26 T CB 0.785 69.635 68.868 -0.030 0.000 0.971 26 T HN 0.379 nan 8.240 nan 0.000 0.497 27 G N 1.529 110.317 108.800 -0.020 0.000 2.179 27 G HA2 -0.277 3.679 3.960 -0.008 0.000 0.260 27 G HA3 -0.277 3.679 3.960 -0.008 0.000 0.260 27 G C -0.145 174.763 174.900 0.013 0.000 0.977 27 G CA 0.222 45.318 45.100 -0.006 0.000 0.641 27 G HN 0.851 nan 8.290 nan 0.000 0.533 28 E N 0.491 120.707 120.200 0.027 0.000 2.376 28 E HA 0.377 4.723 4.350 -0.008 0.000 0.266 28 E C 0.350 176.998 176.600 0.081 0.000 1.009 28 E CA -0.363 56.074 56.400 0.061 0.000 0.902 28 E CB 0.632 30.380 29.700 0.080 0.000 0.972 28 E HN 0.165 nan 8.360 nan 0.000 0.439 29 V N 6.069 126.026 119.914 0.073 0.000 2.432 29 V HA 0.284 4.399 4.120 -0.008 0.000 0.275 29 V C 0.252 176.417 176.094 0.118 0.000 1.043 29 V CA -0.337 61.980 62.300 0.028 0.000 0.925 29 V CB 0.764 32.549 31.823 -0.063 0.000 0.985 29 V HN 0.551 nan 8.190 nan 0.000 0.466 30 V N 2.180 122.157 119.914 0.105 0.000 3.102 30 V HA 1.040 5.155 4.120 -0.008 0.000 0.312 30 V C -0.259 175.944 176.094 0.181 0.000 1.135 30 V CA -0.958 61.448 62.300 0.176 0.000 1.022 30 V CB 2.163 34.062 31.823 0.126 0.000 1.056 30 V HN 1.041 nan 8.190 nan 0.000 0.436 31 A N 3.230 126.206 122.820 0.261 0.000 2.304 31 A HA 0.856 5.172 4.320 -0.008 0.000 0.314 31 A C -0.681 177.050 177.584 0.245 0.000 1.187 31 A CA -0.657 51.536 52.037 0.261 0.000 0.810 31 A CB 0.531 19.700 19.000 0.280 0.000 1.183 31 A HN 1.004 nan 8.150 nan 0.000 0.487 32 L N 2.064 123.405 121.223 0.196 0.000 2.289 32 L HA 0.533 4.868 4.340 -0.008 0.000 0.285 32 L C 0.362 177.418 176.870 0.309 0.000 1.049 32 L CA -0.436 54.543 54.840 0.232 0.000 0.804 32 L CB 1.484 43.642 42.059 0.166 0.000 1.195 32 L HN 0.723 nan 8.230 nan 0.000 0.428 33 K N 4.207 124.798 120.400 0.319 0.000 2.464 33 K HA 0.278 4.593 4.320 -0.008 0.000 0.252 33 K C -0.657 176.032 176.600 0.147 0.000 1.000 33 K CA -0.661 55.754 56.287 0.214 0.000 0.951 33 K CB 1.032 33.677 32.500 0.241 0.000 1.183 33 K HN 0.447 nan 8.250 nan 0.000 0.445 34 K N 4.611 125.062 120.400 0.085 0.000 2.270 34 K HA 0.227 4.543 4.320 -0.008 0.000 0.276 34 K C -0.689 175.859 176.600 -0.087 0.000 1.023 34 K CA -0.173 56.038 56.287 -0.127 0.000 0.955 34 K CB 0.558 33.050 32.500 -0.014 0.000 0.975 34 K HN 0.596 nan 8.250 nan 0.000 0.471 35 I N 4.526 124.993 120.570 -0.173 0.000 2.493 35 I HA 0.225 4.391 4.170 -0.008 0.000 0.279 35 I C -0.218 175.863 176.117 -0.061 0.000 1.045 35 I CA -0.602 60.661 61.300 -0.061 0.000 1.106 35 I CB 1.656 39.590 38.000 -0.110 0.000 1.216 35 I HN 0.477 nan 8.210 nan 0.000 0.459 36 R N 5.533 126.052 120.500 0.032 0.000 2.298 36 R HA 0.398 4.733 4.340 -0.008 0.000 0.310 36 R C 0.307 176.643 176.300 0.059 0.000 1.068 36 R CA -0.099 56.016 56.100 0.025 0.000 0.957 36 R CB 0.791 31.115 30.300 0.041 0.000 1.003 36 R HN 0.721 nan 8.270 nan 0.000 0.454 37 L N 2.529 123.763 121.223 0.019 0.000 2.316 37 L HA 0.172 4.508 4.340 -0.008 0.000 0.207 37 L C 0.188 177.077 176.870 0.032 0.000 1.070 37 L CA -0.034 54.820 54.840 0.023 0.000 0.820 37 L CB -0.232 41.821 42.059 -0.009 0.000 0.992 37 L HN 0.769 nan 8.230 nan 0.000 0.466 38 D N -0.482 119.931 120.400 0.022 0.000 3.717 38 D HA -0.153 4.482 4.640 -0.008 0.000 0.256 38 D C -0.256 176.053 176.300 0.014 0.000 1.849 38 D CA 1.041 55.053 54.000 0.020 0.000 1.170 38 D CB -0.568 40.248 40.800 0.027 0.000 0.828 38 D HN 0.075 nan 8.370 nan 0.000 1.027 39 T N 0.633 115.196 114.554 0.014 0.000 2.886 39 T HA 0.462 4.808 4.350 -0.008 0.000 0.292 39 T C -0.091 174.617 174.700 0.014 0.000 1.012 39 T CA -0.330 61.777 62.100 0.012 0.000 0.982 39 T CB 2.247 71.121 68.868 0.009 0.000 1.018 39 T HN 0.442 nan 8.240 nan 0.000 0.451 40 E N -0.766 119.442 120.200 0.014 0.000 4.047 40 E HA -0.165 4.180 4.350 -0.008 0.000 0.340 40 E C 0.690 177.301 176.600 0.019 0.000 0.720 40 E CA 1.267 57.676 56.400 0.015 0.000 1.320 40 E CB -2.379 27.329 29.700 0.012 0.000 1.685 40 E HN 0.889 nan 8.360 nan 0.000 0.416 41 T N -1.512 113.057 114.554 0.024 0.000 3.051 41 T HA 0.350 4.695 4.350 -0.008 0.000 0.356 41 T C 0.861 175.580 174.700 0.032 0.000 1.204 41 T CA -0.162 61.958 62.100 0.033 0.000 0.990 41 T CB 0.661 69.558 68.868 0.047 0.000 1.628 41 T HN -0.095 nan 8.240 nan 0.000 0.550 42 E N 0.218 120.443 120.200 0.042 0.000 2.411 42 E HA 0.431 4.776 4.350 -0.008 0.000 0.204 42 E C 0.877 177.496 176.600 0.031 0.000 1.059 42 E CA 0.539 56.961 56.400 0.037 0.000 1.112 42 E CB -0.612 29.114 29.700 0.044 0.000 1.168 42 E HN 1.049 nan 8.360 nan 0.000 0.445 43 G N -0.554 108.262 108.800 0.026 0.000 2.641 43 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.254 43 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.254 43 G C -0.172 174.732 174.900 0.007 0.000 1.315 43 G CA -0.425 44.685 45.100 0.017 0.000 0.907 43 G HN 0.202 nan 8.290 nan 0.000 0.572 44 V N 3.067 122.981 119.914 0.000 0.000 2.475 44 V HA 0.206 4.322 4.120 -0.008 0.000 0.292 44 V C -1.086 174.981 176.094 -0.045 0.000 1.003 44 V CA 0.238 62.524 62.300 -0.023 0.000 1.120 44 V CB 0.363 32.189 31.823 0.005 0.000 0.937 44 V HN 0.651 nan 8.190 nan 0.000 0.476 45 P HA 0.029 nan 4.420 nan 0.000 0.266 45 P C 0.946 178.190 177.300 -0.093 0.000 1.193 45 P CA 0.243 63.262 63.100 -0.136 0.000 0.770 45 P CB 0.520 31.957 31.700 -0.438 0.000 0.836 46 S N 0.658 116.337 115.700 -0.036 0.000 2.402 46 S HA -0.153 4.312 4.470 -0.008 0.000 0.229 46 S C 1.665 176.254 174.600 -0.018 0.000 1.021 46 S CA 1.632 59.824 58.200 -0.013 0.000 0.974 46 S CB -1.630 61.579 63.200 0.016 0.000 0.800 46 S HN 0.590 nan 8.310 nan 0.000 0.484 47 T N 0.456 114.993 114.554 -0.028 0.000 2.821 47 T HA 0.147 4.493 4.350 -0.008 0.000 0.267 47 T C 2.020 176.696 174.700 -0.041 0.000 1.046 47 T CA 1.052 63.142 62.100 -0.017 0.000 1.139 47 T CB -0.878 67.997 68.868 0.012 0.000 0.871 47 T HN 0.553 nan 8.240 nan 0.000 0.454 48 A N 1.590 124.342 122.820 -0.114 0.000 1.873 48 A HA 0.131 4.446 4.320 -0.008 0.000 0.215 48 A C 2.375 179.934 177.584 -0.042 0.000 1.186 48 A CA 1.261 53.240 52.037 -0.096 0.000 0.616 48 A CB -0.904 17.993 19.000 -0.172 0.000 0.823 48 A HN 0.526 nan 8.150 nan 0.000 0.442 49 I N -0.686 119.859 120.570 -0.041 0.000 2.151 49 I HA -0.328 3.838 4.170 -0.008 0.000 0.243 49 I C 2.854 178.964 176.117 -0.011 0.000 1.080 49 I CA 1.734 63.021 61.300 -0.023 0.000 1.339 49 I CB -0.259 37.730 38.000 -0.017 0.000 1.039 49 I HN 0.297 nan 8.210 nan 0.000 0.409 50 R N 0.182 120.683 120.500 0.001 0.000 2.061 50 R HA -0.199 4.136 4.340 -0.008 0.000 0.230 50 R C 2.278 178.601 176.300 0.037 0.000 1.140 50 R CA 1.678 57.789 56.100 0.019 0.000 0.940 50 R CB -0.498 29.819 30.300 0.028 0.000 0.839 50 R HN 0.346 nan 8.270 nan 0.000 0.429 51 E N 0.992 121.228 120.200 0.059 0.000 2.136 51 E HA -0.262 4.084 4.350 -0.008 0.000 0.202 51 E C 1.802 178.427 176.600 0.042 0.000 1.019 51 E CA 1.757 58.219 56.400 0.102 0.000 0.819 51 E CB -0.113 29.671 29.700 0.139 0.000 0.739 51 E HN 0.316 nan 8.360 nan 0.000 0.458 52 I N 0.608 121.182 120.570 0.006 0.000 2.162 52 I HA -0.258 3.908 4.170 -0.008 0.000 0.238 52 I C 2.793 178.881 176.117 -0.048 0.000 1.076 52 I CA 1.244 62.522 61.300 -0.037 0.000 1.353 52 I CB -0.567 37.404 38.000 -0.047 0.000 1.063 52 I HN 0.227 nan 8.210 nan 0.000 0.408 53 S N 1.765 117.444 115.700 -0.034 0.000 2.370 53 S HA -0.158 4.308 4.470 -0.008 0.000 0.226 53 S C 1.965 176.547 174.600 -0.031 0.000 1.033 53 S CA 1.222 59.401 58.200 -0.034 0.000 1.011 53 S CB -0.995 62.189 63.200 -0.027 0.000 0.852 53 S HN 0.416 nan 8.310 nan 0.000 0.457 54 L N -0.209 121.001 121.223 -0.023 0.000 2.131 54 L HA 0.129 4.465 4.340 -0.008 0.000 0.206 54 L C 2.533 179.352 176.870 -0.085 0.000 1.087 54 L CA 0.326 55.155 54.840 -0.018 0.000 0.767 54 L CB -0.608 41.471 42.059 0.035 0.000 0.917 54 L HN 0.250 nan 8.230 nan 0.000 0.441 55 L N 0.426 121.556 121.223 -0.154 0.000 2.131 55 L HA -0.142 4.194 4.340 -0.008 0.000 0.210 55 L C 2.367 179.160 176.870 -0.128 0.000 1.092 55 L CA 1.661 56.358 54.840 -0.239 0.000 0.759 55 L CB -0.736 41.192 42.059 -0.218 0.000 0.903 55 L HN 0.170 nan 8.230 nan 0.000 0.435 56 K N -0.760 119.591 120.400 -0.083 0.000 2.439 56 K HA -0.103 4.212 4.320 -0.008 0.000 0.197 56 K C 1.494 178.087 176.600 -0.011 0.000 1.041 56 K CA 0.759 57.014 56.287 -0.053 0.000 0.970 56 K CB 0.151 32.619 32.500 -0.053 0.000 0.773 56 K HN 0.459 nan 8.250 nan 0.000 0.479 57 E N -0.011 120.195 120.200 0.010 0.000 2.415 57 E HA 0.072 4.418 4.350 -0.008 0.000 0.197 57 E C -0.086 176.636 176.600 0.204 0.000 1.007 57 E CA 0.043 56.492 56.400 0.081 0.000 0.890 57 E CB 0.478 30.215 29.700 0.060 0.000 0.891 57 E HN 0.121 nan 8.360 nan 0.000 0.496 58 L N 2.370 123.666 121.223 0.122 0.000 2.407 58 L HA 0.240 4.576 4.340 -0.008 0.000 0.261 58 L C -0.173 176.741 176.870 0.073 0.000 1.108 58 L CA -0.202 54.752 54.840 0.190 0.000 0.995 58 L CB 0.111 42.176 42.059 0.010 0.000 1.349 58 L HN 0.006 nan 8.230 nan 0.000 0.423 59 N N 2.083 120.853 118.700 0.116 0.000 2.500 59 N HA 0.216 4.952 4.740 -0.008 0.000 0.236 59 N C -1.124 174.203 175.510 -0.305 0.000 1.022 59 N CA -0.384 52.636 53.050 -0.049 0.000 0.935 59 N CB 0.503 39.000 38.487 0.017 0.000 1.147 59 N HN 0.480 nan 8.380 nan 0.000 0.512 60 H N 2.517 121.304 119.070 -0.472 0.000 3.038 60 H HA 0.286 4.837 4.556 -0.008 0.000 0.362 60 H C -2.082 173.048 175.328 -0.330 0.000 1.167 60 H CA -1.272 54.392 56.048 -0.640 0.000 1.197 60 H CB 1.961 31.072 29.762 -1.084 0.000 1.840 60 H HN 0.292 nan 8.280 nan 0.000 0.540 61 P HA -0.123 nan 4.420 nan 0.000 0.218 61 P C -0.336 176.882 177.300 -0.138 0.000 1.146 61 P CA 1.530 64.425 63.100 -0.342 0.000 0.820 61 P CB 0.176 31.623 31.700 -0.422 0.000 0.778 62 N N -1.442 117.281 118.700 0.039 0.000 2.275 62 N HA 0.254 4.990 4.740 -0.008 0.000 0.236 62 N C -0.289 175.267 175.510 0.077 0.000 1.154 62 N CA -0.113 52.984 53.050 0.079 0.000 0.866 62 N CB 0.307 38.846 38.487 0.088 0.000 1.093 62 N HN 0.117 nan 8.380 nan 0.000 0.515 63 I N 0.306 120.917 120.570 0.068 0.000 2.533 63 I HA 0.219 4.385 4.170 -0.008 0.000 0.290 63 I C -0.129 176.032 176.117 0.073 0.000 1.056 63 I CA -1.222 60.138 61.300 0.101 0.000 1.057 63 I CB 2.258 40.299 38.000 0.069 0.000 1.240 63 I HN -0.187 nan 8.210 nan 0.000 0.423 64 V N 6.400 126.398 119.914 0.140 0.000 2.720 64 V HA -0.036 4.080 4.120 -0.008 0.000 0.307 64 V C 0.325 176.501 176.094 0.136 0.000 1.071 64 V CA 0.510 62.899 62.300 0.148 0.000 1.199 64 V CB 0.823 32.768 31.823 0.202 0.000 0.900 64 V HN 0.719 nan 8.190 nan 0.000 0.494 65 K N 5.582 126.057 120.400 0.125 0.000 2.234 65 K HA 0.391 4.707 4.320 -0.008 0.000 0.277 65 K C -0.802 175.815 176.600 0.028 0.000 1.038 65 K CA -0.804 55.513 56.287 0.050 0.000 0.888 65 K CB 1.117 33.632 32.500 0.025 0.000 1.091 65 K HN 0.625 nan 8.250 nan 0.000 0.467 66 L N 6.046 127.208 121.223 -0.102 0.000 2.319 66 L HA 0.166 4.501 4.340 -0.008 0.000 0.280 66 L C 0.194 176.950 176.870 -0.189 0.000 1.099 66 L CA 0.447 55.097 54.840 -0.317 0.000 0.828 66 L CB 0.754 42.606 42.059 -0.343 0.000 1.150 66 L HN 0.822 nan 8.230 nan 0.000 0.442 67 L N 2.786 123.901 121.223 -0.180 0.000 2.316 67 L HA 0.372 4.707 4.340 -0.008 0.000 0.207 67 L C -0.154 176.685 176.870 -0.051 0.000 1.070 67 L CA 0.252 55.051 54.840 -0.067 0.000 0.820 67 L CB 0.138 42.199 42.059 0.004 0.000 0.992 67 L HN 0.614 nan 8.230 nan 0.000 0.466 68 D N -1.535 118.817 120.400 -0.081 0.000 2.769 68 D HA 0.282 4.917 4.640 -0.008 0.000 0.219 68 D C -1.392 174.878 176.300 -0.049 0.000 1.245 68 D CA -0.156 53.829 54.000 -0.025 0.000 0.801 68 D CB 2.729 43.570 40.800 0.068 0.000 1.598 68 D HN -0.364 nan 8.370 nan 0.000 0.485 69 V N 3.613 123.516 119.914 -0.018 0.000 2.284 69 V HA 0.400 4.515 4.120 -0.008 0.000 0.274 69 V C 0.198 176.346 176.094 0.090 0.000 1.023 69 V CA -0.638 61.669 62.300 0.011 0.000 0.808 69 V CB 0.723 32.532 31.823 -0.025 0.000 1.035 69 V HN 0.412 nan 8.190 nan 0.000 0.445 70 I N 4.241 124.895 120.570 0.140 0.000 2.421 70 I HA 0.167 4.332 4.170 -0.008 0.000 0.291 70 I C 0.878 177.127 176.117 0.220 0.000 1.089 70 I CA 0.504 61.913 61.300 0.181 0.000 1.354 70 I CB -0.004 38.108 38.000 0.186 0.000 1.413 70 I HN 0.592 nan 8.210 nan 0.000 0.513 71 H N 6.467 125.582 119.070 0.075 0.000 2.423 71 H HA 0.283 4.834 4.556 -0.008 0.000 0.227 71 H C -0.399 174.959 175.328 0.051 0.000 1.596 71 H CA -0.454 55.624 56.048 0.051 0.000 1.207 71 H CB 0.139 29.917 29.762 0.027 0.000 1.595 71 H HN 0.566 nan 8.280 nan 0.000 0.534 72 T N 1.067 115.594 114.554 -0.045 0.000 2.802 72 T HA -0.046 4.299 4.350 -0.008 0.000 0.305 72 T C 1.323 175.909 174.700 -0.190 0.000 1.053 72 T CA -0.405 61.653 62.100 -0.071 0.000 1.058 72 T CB 1.003 69.889 68.868 0.030 0.000 0.988 72 T HN 0.548 nan 8.240 nan 0.000 0.539 73 E N 0.449 120.573 120.200 -0.127 0.000 2.216 73 E HA -0.028 4.318 4.350 -0.008 0.000 0.192 73 E C 1.822 178.380 176.600 -0.070 0.000 0.988 73 E CA 0.625 56.955 56.400 -0.117 0.000 0.834 73 E CB -0.121 29.538 29.700 -0.069 0.000 0.772 73 E HN 0.636 nan 8.360 nan 0.000 0.479 74 N N -0.354 118.324 118.700 -0.038 0.000 2.305 74 N HA 0.017 4.753 4.740 -0.008 0.000 0.179 74 N C -0.145 175.353 175.510 -0.019 0.000 1.019 74 N CA 0.631 53.673 53.050 -0.013 0.000 0.869 74 N CB 0.397 38.891 38.487 0.012 0.000 1.000 74 N HN -0.124 nan 8.380 nan 0.000 0.431 75 K N -0.015 120.373 120.400 -0.020 0.000 2.532 75 K HA 0.351 4.666 4.320 -0.008 0.000 0.265 75 K C -1.994 174.567 176.600 -0.065 0.000 0.948 75 K CA -0.786 55.460 56.287 -0.069 0.000 0.842 75 K CB 2.436 34.868 32.500 -0.114 0.000 1.392 75 K HN -0.142 nan 8.250 nan 0.000 0.436 76 L N 2.777 123.928 121.223 -0.121 0.000 2.294 76 L HA 0.422 4.757 4.340 -0.008 0.000 0.283 76 L C -1.623 175.180 176.870 -0.112 0.000 1.015 76 L CA -0.272 54.542 54.840 -0.042 0.000 0.831 76 L CB 0.472 42.528 42.059 -0.005 0.000 1.217 76 L HN 0.468 nan 8.230 nan 0.000 0.420 77 Y N 4.948 125.275 120.300 0.046 0.000 2.323 77 Y HA 0.536 5.081 4.550 -0.008 0.000 0.331 77 Y C -0.204 175.703 175.900 0.012 0.000 1.092 77 Y CA -0.353 57.769 58.100 0.037 0.000 1.150 77 Y CB 1.377 39.845 38.460 0.014 0.000 1.200 77 Y HN 0.344 nan 8.280 nan 0.000 0.472 78 L N 4.638 125.967 121.223 0.176 0.000 2.313 78 L HA 0.543 4.879 4.340 -0.008 0.000 0.283 78 L C -1.045 175.829 176.870 0.007 0.000 1.013 78 L CA -1.071 53.794 54.840 0.041 0.000 0.816 78 L CB 1.406 43.524 42.059 0.098 0.000 1.236 78 L HN 0.295 nan 8.230 nan 0.000 0.419 79 V N 3.715 123.515 119.914 -0.190 0.000 2.347 79 V HA 0.437 4.552 4.120 -0.008 0.000 0.280 79 V C -0.293 175.648 176.094 -0.255 0.000 1.021 79 V CA -0.321 61.892 62.300 -0.144 0.000 0.847 79 V CB 1.186 32.925 31.823 -0.141 0.000 0.990 79 V HN 0.402 nan 8.190 nan 0.000 0.444 80 F N 2.035 122.000 119.950 0.025 0.000 2.523 80 F HA 0.490 5.012 4.527 -0.008 0.000 0.329 80 F C 0.856 176.701 175.800 0.074 0.000 1.061 80 F CA -1.014 57.014 58.000 0.046 0.000 0.967 80 F CB 1.254 40.285 39.000 0.051 0.000 1.218 80 F HN 0.623 nan 8.300 nan 0.000 0.480 81 E N 0.999 121.354 120.200 0.258 0.000 2.415 81 E HA 0.080 4.425 4.350 -0.008 0.000 0.262 81 E C -1.196 175.556 176.600 0.254 0.000 1.038 81 E CA -0.320 56.207 56.400 0.212 0.000 0.921 81 E CB 0.720 30.503 29.700 0.138 0.000 0.950 81 E HN 0.489 nan 8.360 nan 0.000 0.438 82 F N 2.715 122.724 119.950 0.098 0.000 2.399 82 F HA 0.488 5.011 4.527 -0.007 0.000 0.334 82 F C -1.413 174.422 175.800 0.058 0.000 1.097 82 F CA -0.901 57.143 58.000 0.074 0.000 1.076 82 F CB 0.785 39.825 39.000 0.068 0.000 1.162 82 F HN 0.382 nan 8.300 nan 0.000 0.495 83 L N 5.094 125.725 121.223 -0.988 0.000 2.370 83 L HA 0.304 4.640 4.340 -0.008 0.000 0.266 83 L C 0.871 177.047 176.870 -1.157 0.000 1.002 83 L CA -0.594 53.763 54.840 -0.804 0.000 0.818 83 L CB 1.626 43.478 42.059 -0.345 0.000 1.325 83 L HN 0.814 nan 8.230 nan 0.000 0.418 84 H N 1.286 120.002 119.070 -0.591 0.000 2.267 84 H HA -0.177 4.374 4.556 -0.008 0.000 0.291 84 H C 0.173 175.377 175.328 -0.206 0.000 1.094 84 H CA 2.550 58.447 56.048 -0.251 0.000 1.227 84 H CB 0.384 30.113 29.762 -0.055 0.000 1.351 84 H HN 0.625 nan 8.280 nan 0.000 0.483 85 Q N -0.173 119.558 119.800 -0.114 0.000 2.738 85 Q HA 0.210 4.546 4.340 -0.008 0.000 0.301 85 Q C -1.580 174.369 176.000 -0.085 0.000 0.901 85 Q CA -0.604 55.140 55.803 -0.099 0.000 0.756 85 Q CB 1.586 30.337 28.738 0.021 0.000 1.463 85 Q HN 0.407 nan 8.270 nan 0.000 0.432 86 D N -0.015 120.345 120.400 -0.066 0.000 2.340 86 D HA 0.217 4.852 4.640 -0.008 0.000 0.251 86 D C 0.736 177.023 176.300 -0.022 0.000 1.080 86 D CA -0.794 53.159 54.000 -0.078 0.000 0.971 86 D CB 1.027 41.778 40.800 -0.082 0.000 1.137 86 D HN 0.449 nan 8.370 nan 0.000 0.475 87 L N 0.674 121.858 121.223 -0.064 0.000 2.042 87 L HA -0.155 4.180 4.340 -0.008 0.000 0.210 87 L C 2.063 178.998 176.870 0.108 0.000 1.076 87 L CA 1.970 56.810 54.840 0.000 0.000 0.749 87 L CB -1.023 40.986 42.059 -0.084 0.000 0.893 87 L HN 0.641 nan 8.230 nan 0.000 0.432 88 K N 0.228 120.659 120.400 0.051 0.000 2.020 88 K HA -0.230 4.086 4.320 -0.008 0.000 0.212 88 K C 2.033 178.683 176.600 0.083 0.000 1.050 88 K CA 2.056 58.384 56.287 0.069 0.000 0.929 88 K CB -0.289 32.236 32.500 0.041 0.000 0.714 88 K HN 0.352 nan 8.250 nan 0.000 0.443 89 K N -0.869 119.578 120.400 0.077 0.000 2.148 89 K HA -0.110 4.206 4.320 -0.008 0.000 0.204 89 K C 2.125 178.795 176.600 0.117 0.000 1.050 89 K CA 1.252 57.585 56.287 0.076 0.000 0.942 89 K CB -0.318 32.217 32.500 0.058 0.000 0.724 89 K HN 0.168 nan 8.250 nan 0.000 0.446 90 F N 1.943 121.909 119.950 0.026 0.000 2.102 90 F HA -0.175 4.347 4.527 -0.008 0.000 0.298 90 F C 2.050 177.881 175.800 0.051 0.000 1.105 90 F CA 1.531 59.559 58.000 0.048 0.000 1.239 90 F CB -0.164 38.868 39.000 0.053 0.000 0.991 90 F HN -0.116 nan 8.300 nan 0.000 0.474 91 M N -0.004 119.597 119.600 0.002 0.000 2.159 91 M HA -0.207 4.269 4.480 -0.008 0.000 0.263 91 M C 1.703 177.935 176.300 -0.113 0.000 1.063 91 M CA 1.776 57.022 55.300 -0.090 0.000 1.110 91 M CB -0.664 31.969 32.600 0.055 0.000 1.374 91 M HN 0.037 nan 8.290 nan 0.000 0.411 92 D N 0.929 121.300 120.400 -0.049 0.000 2.123 92 D HA -0.100 4.535 4.640 -0.008 0.000 0.196 92 D C 1.877 178.135 176.300 -0.070 0.000 0.992 92 D CA 1.697 55.674 54.000 -0.037 0.000 0.833 92 D CB -0.190 40.609 40.800 -0.001 0.000 0.954 92 D HN 0.371 nan 8.370 nan 0.000 0.455 93 A N -0.293 122.468 122.820 -0.099 0.000 2.235 93 A HA 0.068 4.383 4.320 -0.008 0.000 0.208 93 A C 1.913 179.394 177.584 -0.173 0.000 1.172 93 A CA 0.551 52.524 52.037 -0.108 0.000 0.786 93 A CB 0.120 19.074 19.000 -0.077 0.000 0.804 93 A HN 0.055 nan 8.150 nan 0.000 0.479 94 S N -0.831 114.719 115.700 -0.252 0.000 2.539 94 S HA 0.310 4.775 4.470 -0.008 0.000 0.221 94 S C 1.697 176.211 174.600 -0.143 0.000 0.987 94 S CA 0.320 58.365 58.200 -0.258 0.000 0.929 94 S CB 0.320 63.237 63.200 -0.472 0.000 0.832 94 S HN 0.696 nan 8.310 nan 0.000 0.492 95 A N 0.987 123.743 122.820 -0.106 0.000 2.259 95 A HA 0.051 4.367 4.320 -0.008 0.000 0.212 95 A C 1.528 179.081 177.584 -0.052 0.000 1.178 95 A CA 0.954 52.952 52.037 -0.066 0.000 0.734 95 A CB -0.444 18.527 19.000 -0.048 0.000 0.774 95 A HN 0.391 nan 8.150 nan 0.000 0.481 96 L N -0.943 120.249 121.223 -0.053 0.000 2.046 96 L HA 0.017 4.353 4.340 -0.008 0.000 0.203 96 L C 2.442 179.293 176.870 -0.032 0.000 1.111 96 L CA 2.148 56.967 54.840 -0.036 0.000 0.769 96 L CB -0.998 41.044 42.059 -0.028 0.000 0.914 96 L HN 0.374 nan 8.230 nan 0.000 0.448 97 T N -2.334 112.202 114.554 -0.029 0.000 3.145 97 T HA 0.564 4.910 4.350 -0.008 0.000 0.255 97 T C 0.779 175.467 174.700 -0.020 0.000 1.039 97 T CA 0.056 62.145 62.100 -0.019 0.000 0.928 97 T CB -0.497 68.367 68.868 -0.007 0.000 1.029 97 T HN 0.589 nan 8.240 nan 0.000 0.554 98 G N 1.522 110.301 108.800 -0.035 0.000 2.782 98 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.228 98 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.228 98 G C -0.737 174.155 174.900 -0.014 0.000 1.372 98 G CA -0.549 44.535 45.100 -0.027 0.000 0.862 98 G HN 0.619 nan 8.290 nan 0.000 0.547 99 I N 1.732 122.317 120.570 0.026 0.000 2.378 99 I HA 0.400 4.566 4.170 -0.008 0.000 0.291 99 I C -1.916 174.252 176.117 0.084 0.000 0.992 99 I CA -2.041 59.312 61.300 0.087 0.000 1.154 99 I CB 2.107 40.217 38.000 0.182 0.000 1.315 99 I HN 0.305 nan 8.210 nan 0.000 0.448 100 P HA 0.067 nan 4.420 nan 0.000 0.271 100 P C 0.558 177.885 177.300 0.045 0.000 1.216 100 P CA -0.491 62.635 63.100 0.044 0.000 0.776 100 P CB 0.846 32.562 31.700 0.027 0.000 0.881 101 L N 5.769 127.016 121.223 0.040 0.000 2.079 101 L HA -0.084 4.251 4.340 -0.008 0.000 0.210 101 L C -0.965 175.903 176.870 -0.004 0.000 1.081 101 L CA 2.335 57.205 54.840 0.051 0.000 0.752 101 L CB -1.896 40.193 42.059 0.049 0.000 0.896 101 L HN 0.382 nan 8.230 nan 0.000 0.433 102 P HA -0.176 nan 4.420 nan 0.000 0.216 102 P C 1.858 179.102 177.300 -0.092 0.000 1.150 102 P CA 1.192 64.244 63.100 -0.081 0.000 0.837 102 P CB -0.046 31.611 31.700 -0.072 0.000 0.786 103 L N -1.118 120.050 121.223 -0.091 0.000 2.131 103 L HA -0.010 4.325 4.340 -0.008 0.000 0.206 103 L C 2.147 178.907 176.870 -0.184 0.000 1.087 103 L CA 1.441 56.148 54.840 -0.221 0.000 0.767 103 L CB -0.983 40.941 42.059 -0.225 0.000 0.917 103 L HN -0.161 nan 8.230 nan 0.000 0.441 104 I N -0.349 120.246 120.570 0.041 0.000 2.163 104 I HA -0.346 3.820 4.170 -0.008 0.000 0.243 104 I C 2.552 178.814 176.117 0.242 0.000 1.085 104 I CA 1.597 63.030 61.300 0.222 0.000 1.347 104 I CB -0.495 37.687 38.000 0.303 0.000 1.044 104 I HN 0.285 nan 8.210 nan 0.000 0.408 105 K N 0.524 121.006 120.400 0.137 0.000 2.044 105 K HA -0.264 4.051 4.320 -0.008 0.000 0.210 105 K C 2.397 179.109 176.600 0.186 0.000 1.049 105 K CA 2.132 58.447 56.287 0.047 0.000 0.927 105 K CB -0.163 32.177 32.500 -0.266 0.000 0.713 105 K HN 0.169 nan 8.250 nan 0.000 0.443 106 S N -0.695 115.045 115.700 0.066 0.000 2.368 106 S HA -0.129 4.336 4.470 -0.008 0.000 0.224 106 S C 1.890 176.618 174.600 0.213 0.000 1.029 106 S CA 0.878 59.132 58.200 0.091 0.000 0.988 106 S CB -0.323 62.836 63.200 -0.070 0.000 0.838 106 S HN 0.354 nan 8.310 nan 0.000 0.462 107 Y N 1.250 121.619 120.300 0.115 0.000 2.181 107 Y HA -0.005 4.541 4.550 -0.008 0.000 0.288 107 Y C 2.241 178.199 175.900 0.097 0.000 1.146 107 Y CA 0.596 58.742 58.100 0.078 0.000 1.164 107 Y CB -1.109 37.390 38.460 0.065 0.000 0.982 107 Y HN 0.300 nan 8.280 nan 0.000 0.515 108 L N -1.064 120.355 121.223 0.327 0.000 2.056 108 L HA -0.190 4.146 4.340 -0.008 0.000 0.207 108 L C 2.216 179.208 176.870 0.203 0.000 1.078 108 L CA 1.509 56.490 54.840 0.235 0.000 0.749 108 L CB -1.174 40.993 42.059 0.180 0.000 0.901 108 L HN 0.115 nan 8.230 nan 0.000 0.433 109 F N 0.450 120.422 119.950 0.036 0.000 2.095 109 F HA -0.264 4.259 4.527 -0.008 0.000 0.298 109 F C 2.493 178.180 175.800 -0.189 0.000 1.104 109 F CA 2.093 59.889 58.000 -0.340 0.000 1.232 109 F CB -0.436 38.388 39.000 -0.294 0.000 0.987 109 F HN 0.271 nan 8.300 nan 0.000 0.475 110 Q N -0.278 119.508 119.800 -0.024 0.000 2.123 110 Q HA -0.129 4.207 4.340 -0.008 0.000 0.199 110 Q C 2.358 178.299 176.000 -0.099 0.000 0.966 110 Q CA 1.484 57.231 55.803 -0.094 0.000 0.845 110 Q CB -0.215 28.546 28.738 0.038 0.000 0.907 110 Q HN 0.443 nan 8.270 nan 0.000 0.439 111 L N 0.200 121.392 121.223 -0.053 0.000 2.027 111 L HA -0.178 4.157 4.340 -0.008 0.000 0.206 111 L C 2.218 179.021 176.870 -0.111 0.000 1.074 111 L CA 0.894 55.691 54.840 -0.073 0.000 0.745 111 L CB -0.297 41.736 42.059 -0.044 0.000 0.898 111 L HN 0.238 nan 8.230 nan 0.000 0.433 112 L N -0.753 120.397 121.223 -0.122 0.000 2.127 112 L HA -0.252 4.084 4.340 -0.008 0.000 0.211 112 L C 2.676 179.426 176.870 -0.200 0.000 1.089 112 L CA 1.210 55.966 54.840 -0.140 0.000 0.757 112 L CB -0.400 41.576 42.059 -0.138 0.000 0.899 112 L HN 0.364 nan 8.230 nan 0.000 0.434 113 Q N -0.689 118.948 119.800 -0.273 0.000 2.079 113 Q HA -0.137 4.198 4.340 -0.008 0.000 0.200 113 Q C 2.285 178.117 176.000 -0.279 0.000 0.974 113 Q CA 1.419 57.073 55.803 -0.249 0.000 0.840 113 Q CB -0.279 28.319 28.738 -0.234 0.000 0.898 113 Q HN 0.615 nan 8.270 nan 0.000 0.430 114 G N 0.664 109.329 108.800 -0.224 0.000 2.394 114 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.215 114 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.215 114 G C 1.346 176.120 174.900 -0.210 0.000 1.165 114 G CA 0.245 45.193 45.100 -0.254 0.000 0.784 114 G HN 0.189 nan 8.290 nan 0.000 0.535 115 L N 1.477 122.581 121.223 -0.198 0.000 2.042 115 L HA 0.079 4.414 4.340 -0.008 0.000 0.210 115 L C 3.087 179.743 176.870 -0.358 0.000 1.076 115 L CA 2.095 56.766 54.840 -0.283 0.000 0.749 115 L CB -0.643 41.296 42.059 -0.201 0.000 0.893 115 L HN 0.244 nan 8.230 nan 0.000 0.432 116 A N -1.625 121.078 122.820 -0.195 0.000 1.972 116 A HA -0.248 4.068 4.320 -0.008 0.000 0.219 116 A C 2.251 179.774 177.584 -0.102 0.000 1.169 116 A CA 1.653 53.633 52.037 -0.096 0.000 0.635 116 A CB -1.028 17.935 19.000 -0.063 0.000 0.810 116 A HN 0.497 nan 8.150 nan 0.000 0.446 117 F N -0.080 119.650 119.950 -0.367 0.000 2.206 117 F HA -0.172 4.350 4.527 -0.008 0.000 0.298 117 F C 2.431 178.014 175.800 -0.363 0.000 1.090 117 F CA 1.431 59.164 58.000 -0.446 0.000 1.323 117 F CB -0.297 38.255 39.000 -0.746 0.000 1.028 117 F HN 0.304 nan 8.300 nan 0.000 0.492 118 C N -0.151 119.097 119.300 -0.086 0.000 2.436 118 C HA -0.192 4.263 4.460 -0.008 0.000 0.277 118 C C 2.729 177.781 174.990 0.102 0.000 1.241 118 C CA 1.125 60.149 59.018 0.010 0.000 1.721 118 C CB -1.417 26.345 27.740 0.036 0.000 2.043 118 C HN 0.477 nan 8.230 nan 0.000 0.472 119 H N 0.170 119.320 119.070 0.134 0.000 2.457 119 H HA -0.031 4.520 4.556 -0.008 0.000 0.294 119 H C 2.464 177.885 175.328 0.154 0.000 1.064 119 H CA 1.378 57.566 56.048 0.232 0.000 1.330 119 H CB -0.681 29.197 29.762 0.194 0.000 1.395 119 H HN 0.370 nan 8.280 nan 0.000 0.541 120 S N 0.087 115.862 115.700 0.125 0.000 2.447 120 S HA -0.102 4.364 4.470 -0.008 0.000 0.233 120 S C 0.765 175.440 174.600 0.125 0.000 1.006 120 S CA 0.703 58.937 58.200 0.057 0.000 0.957 120 S CB -0.064 63.093 63.200 -0.071 0.000 0.773 120 S HN 0.505 nan 8.310 nan 0.000 0.507 121 H N 1.005 119.965 119.070 -0.184 0.000 2.503 121 H HA 0.289 4.840 4.556 -0.008 0.000 0.296 121 H C 0.198 175.430 175.328 -0.160 0.000 1.097 121 H CA -0.468 55.461 56.048 -0.198 0.000 1.055 121 H CB -0.392 29.232 29.762 -0.229 0.000 1.580 121 H HN 0.263 nan 8.280 nan 0.000 0.546 122 R N -1.517 118.905 120.500 -0.131 0.000 3.322 122 R HA -0.137 4.198 4.340 -0.008 0.000 0.253 122 R C -1.548 174.618 176.300 -0.223 0.000 0.987 122 R CA 0.393 56.152 56.100 -0.569 0.000 0.666 122 R CB -3.172 26.705 30.300 -0.706 0.000 1.072 122 R HN 0.076 nan 8.270 nan 0.000 0.447 123 V N 1.563 121.636 119.914 0.265 0.000 2.525 123 V HA 0.441 4.556 4.120 -0.008 0.000 0.299 123 V C 0.290 176.739 176.094 0.592 0.000 1.034 123 V CA -0.869 61.663 62.300 0.387 0.000 0.863 123 V CB 1.886 33.886 31.823 0.296 0.000 0.999 123 V HN 0.347 nan 8.190 nan 0.000 0.423 124 L N 4.235 125.761 121.223 0.506 0.000 2.275 124 L HA 0.468 4.804 4.340 -0.008 0.000 0.288 124 L C 1.426 178.465 176.870 0.283 0.000 1.046 124 L CA -0.579 54.496 54.840 0.392 0.000 0.805 124 L CB 0.992 43.204 42.059 0.255 0.000 1.193 124 L HN 0.754 nan 8.230 nan 0.000 0.426 125 H N 4.874 124.046 119.070 0.170 0.000 2.343 125 H HA -0.010 4.541 4.556 -0.008 0.000 0.303 125 H C 0.725 176.035 175.328 -0.031 0.000 1.068 125 H CA 1.294 57.322 56.048 -0.033 0.000 1.359 125 H CB 0.524 30.177 29.762 -0.182 0.000 1.402 125 H HN 0.609 nan 8.280 nan 0.000 0.515 126 R N -0.094 120.496 120.500 0.150 0.000 4.000 126 R HA -0.199 4.136 4.340 -0.008 0.000 0.348 126 R C -0.533 175.798 176.300 0.051 0.000 1.204 126 R CA 1.113 57.262 56.100 0.081 0.000 0.987 126 R CB -1.589 28.745 30.300 0.055 0.000 1.446 126 R HN 0.326 nan 8.270 nan 0.000 0.555 127 D N 0.103 120.611 120.400 0.180 0.000 3.007 127 D HA 0.200 4.835 4.640 -0.008 0.000 0.363 127 D C -0.578 175.806 176.300 0.139 0.000 1.474 127 D CA -0.234 53.833 54.000 0.111 0.000 0.767 127 D CB 0.357 41.140 40.800 -0.028 0.000 1.227 127 D HN 0.119 nan 8.370 nan 0.000 0.471 128 L N 2.198 123.456 121.223 0.060 0.000 2.485 128 L HA 0.237 4.572 4.340 -0.008 0.000 0.279 128 L C 0.497 177.170 176.870 -0.329 0.000 1.124 128 L CA 0.392 55.111 54.840 -0.202 0.000 0.888 128 L CB -0.116 41.824 42.059 -0.198 0.000 1.217 128 L HN 0.060 nan 8.230 nan 0.000 0.464 129 K N 2.490 122.637 120.400 -0.421 0.000 2.536 129 K HA 0.523 4.839 4.320 -0.008 0.000 0.269 129 K C -2.684 173.689 176.600 -0.378 0.000 0.965 129 K CA -1.830 54.023 56.287 -0.723 0.000 0.860 129 K CB 1.737 33.770 32.500 -0.778 0.000 1.423 129 K HN -0.181 nan 8.250 nan 0.000 0.438 130 P HA -0.291 nan 4.420 nan 0.000 0.216 130 P C 0.820 178.057 177.300 -0.104 0.000 1.154 130 P CA 1.547 64.576 63.100 -0.119 0.000 0.865 130 P CB 0.056 31.755 31.700 -0.002 0.000 0.789 131 Q N -1.622 118.119 119.800 -0.098 0.000 2.437 131 Q HA -0.060 4.276 4.340 -0.008 0.000 0.210 131 Q C 0.738 176.674 176.000 -0.106 0.000 0.972 131 Q CA 1.108 56.862 55.803 -0.081 0.000 0.903 131 Q CB -0.957 27.743 28.738 -0.063 0.000 0.967 131 Q HN 0.342 nan 8.270 nan 0.000 0.486 132 N N 0.346 118.967 118.700 -0.132 0.000 2.236 132 N HA 0.238 4.973 4.740 -0.008 0.000 0.196 132 N C -0.352 175.068 175.510 -0.150 0.000 1.114 132 N CA 0.122 53.096 53.050 -0.125 0.000 0.859 132 N CB 0.761 39.187 38.487 -0.102 0.000 0.982 132 N HN 0.219 nan 8.380 nan 0.000 0.493 133 L N 1.215 122.340 121.223 -0.164 0.000 2.322 133 L HA 0.509 4.845 4.340 -0.008 0.000 0.281 133 L C -0.354 176.408 176.870 -0.181 0.000 1.014 133 L CA -0.573 54.159 54.840 -0.181 0.000 0.815 133 L CB 1.888 43.824 42.059 -0.206 0.000 1.247 133 L HN -0.260 nan 8.230 nan 0.000 0.421 134 L N 4.687 125.803 121.223 -0.179 0.000 2.334 134 L HA 0.647 4.982 4.340 -0.008 0.000 0.276 134 L C -0.336 176.401 176.870 -0.221 0.000 1.014 134 L CA -0.760 53.968 54.840 -0.186 0.000 0.815 134 L CB 2.119 44.080 42.059 -0.164 0.000 1.268 134 L HN 0.556 nan 8.230 nan 0.000 0.428 135 I N -0.489 119.946 120.570 -0.225 0.000 2.646 135 I HA 0.612 4.777 4.170 -0.008 0.000 0.299 135 I C -0.591 175.449 176.117 -0.128 0.000 1.036 135 I CA -0.659 60.509 61.300 -0.220 0.000 1.074 135 I CB 1.928 39.716 38.000 -0.353 0.000 1.258 135 I HN 0.583 nan 8.210 nan 0.000 0.430 136 N N 1.477 120.126 118.700 -0.085 0.000 2.725 136 N HA 0.337 5.072 4.740 -0.008 0.000 0.312 136 N C 0.814 176.295 175.510 -0.049 0.000 1.295 136 N CA -0.078 52.947 53.050 -0.042 0.000 0.914 136 N CB 0.012 38.485 38.487 -0.023 0.000 1.177 136 N HN 0.772 nan 8.380 nan 0.000 0.601 137 T N -3.225 111.316 114.554 -0.022 0.000 2.962 137 T HA -0.021 4.325 4.350 -0.008 0.000 0.270 137 T C 0.683 175.366 174.700 -0.029 0.000 1.088 137 T CA 1.186 63.257 62.100 -0.049 0.000 1.127 137 T CB -0.403 68.467 68.868 0.003 0.000 0.883 137 T HN 0.647 nan 8.240 nan 0.000 0.493 138 E N 0.684 120.878 120.200 -0.011 0.000 2.452 138 E HA 0.432 4.778 4.350 -0.008 0.000 0.197 138 E C 1.497 178.092 176.600 -0.008 0.000 1.022 138 E CA 0.244 56.640 56.400 -0.005 0.000 0.890 138 E CB 0.307 30.008 29.700 0.002 0.000 0.918 138 E HN 0.580 nan 8.360 nan 0.000 0.496 139 G N 0.767 109.568 108.800 0.001 0.000 2.175 139 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.182 139 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.182 139 G C 0.309 175.265 174.900 0.093 0.000 1.003 139 G CA -0.281 44.827 45.100 0.013 0.000 0.666 139 G HN 0.439 nan 8.290 nan 0.000 0.506 140 A N -0.079 122.781 122.820 0.066 0.000 2.371 140 A HA 0.792 5.107 4.320 -0.008 0.000 0.257 140 A C 0.095 177.717 177.584 0.063 0.000 1.089 140 A CA 0.361 52.433 52.037 0.059 0.000 0.794 140 A CB 0.756 19.759 19.000 0.004 0.000 1.029 140 A HN 1.314 nan 8.150 nan 0.000 0.488 141 I N 0.544 121.134 120.570 0.035 0.000 2.785 141 I HA 0.603 4.769 4.170 -0.008 0.000 0.302 141 I C -0.723 175.345 176.117 -0.082 0.000 1.069 141 I CA -0.684 60.549 61.300 -0.112 0.000 1.045 141 I CB 1.903 39.744 38.000 -0.265 0.000 1.236 141 I HN 0.706 nan 8.210 nan 0.000 0.429 142 K N 6.497 126.831 120.400 -0.111 0.000 2.498 142 K HA 0.505 4.820 4.320 -0.008 0.000 0.254 142 K C -1.540 175.027 176.600 -0.055 0.000 0.933 142 K CA -0.737 55.519 56.287 -0.053 0.000 0.806 142 K CB 2.387 34.871 32.500 -0.026 0.000 1.301 142 K HN 0.487 nan 8.250 nan 0.000 0.432 143 L N 2.563 123.786 121.223 -0.000 0.000 2.410 143 L HA 0.347 4.682 4.340 -0.008 0.000 0.273 143 L C 0.283 177.261 176.870 0.180 0.000 1.144 143 L CA 0.030 54.868 54.840 -0.004 0.000 0.863 143 L CB 0.652 42.727 42.059 0.028 0.000 1.140 143 L HN 0.762 nan 8.230 nan 0.000 0.463 144 A N 2.212 125.074 122.820 0.069 0.000 2.470 144 A HA 0.532 4.848 4.320 -0.008 0.000 0.271 144 A C -0.455 177.213 177.584 0.140 0.000 1.269 144 A CA -0.449 51.684 52.037 0.160 0.000 0.828 144 A CB 0.935 19.926 19.000 -0.016 0.000 1.374 144 A HN 0.706 nan 8.150 nan 0.000 0.454 145 D N -1.636 118.827 120.400 0.105 0.000 3.400 145 D HA -0.158 4.478 4.640 -0.008 0.000 0.226 145 D C -0.793 175.485 176.300 -0.037 0.000 1.152 145 D CA 0.676 54.703 54.000 0.045 0.000 1.008 145 D CB -1.093 39.691 40.800 -0.027 0.000 0.866 145 D HN 0.400 nan 8.370 nan 0.000 0.402 146 F N 0.302 120.246 119.950 -0.010 0.000 2.713 146 F HA 0.350 4.873 4.527 -0.007 0.000 0.294 146 F C 2.221 177.967 175.800 -0.090 0.000 1.152 146 F CA 0.198 58.134 58.000 -0.107 0.000 1.385 146 F CB 0.534 39.544 39.000 0.016 0.000 0.981 146 F HN 0.356 nan 8.300 nan 0.000 0.514 147 G N -0.421 108.398 108.800 0.032 0.000 2.471 147 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.219 147 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.219 147 G C 1.298 176.194 174.900 -0.006 0.000 1.125 147 G CA 0.569 45.688 45.100 0.031 0.000 0.775 147 G HN 0.329 nan 8.290 nan 0.000 0.548 148 L N 0.472 121.645 121.223 -0.084 0.000 2.959 148 L HA 0.636 4.971 4.340 -0.008 0.000 0.259 148 L C 1.328 178.148 176.870 -0.084 0.000 1.185 148 L CA -0.486 54.312 54.840 -0.071 0.000 0.998 148 L CB 0.157 42.165 42.059 -0.085 0.000 1.337 148 L HN 0.139 nan 8.230 nan 0.000 0.555 149 A N 0.567 123.333 122.820 -0.089 0.000 2.386 149 A HA 0.611 4.926 4.320 -0.008 0.000 0.248 149 A C 0.275 177.888 177.584 0.048 0.000 1.082 149 A CA -0.180 51.850 52.037 -0.011 0.000 0.789 149 A CB 0.297 19.384 19.000 0.145 0.000 1.025 149 A HN 0.473 nan 8.150 nan 0.000 0.490 150 R N 0.092 120.631 120.500 0.065 0.000 2.799 150 R HA 0.717 5.053 4.340 -0.008 0.000 0.270 150 R C -0.956 175.376 176.300 0.053 0.000 1.010 150 R CA -0.028 56.081 56.100 0.014 0.000 0.916 150 R CB 1.463 31.705 30.300 -0.097 0.000 1.228 150 R HN 1.001 nan 8.270 nan 0.000 0.469 151 A N 2.728 125.545 122.820 -0.004 0.000 2.260 151 A HA 0.500 4.816 4.320 -0.008 0.000 0.312 151 A C -0.473 177.093 177.584 -0.031 0.000 1.321 151 A CA -0.801 51.234 52.037 -0.003 0.000 0.928 151 A CB -0.439 18.540 19.000 -0.035 0.000 1.158 151 A HN 0.592 nan 8.150 nan 0.000 0.542 152 F N 2.060 121.973 119.950 -0.063 0.000 2.362 152 F HA 0.825 5.348 4.527 -0.007 0.000 0.311 152 F C 0.600 176.444 175.800 0.074 0.000 1.161 152 F CA -0.480 57.516 58.000 -0.008 0.000 1.085 152 F CB 0.629 39.686 39.000 0.096 0.000 1.311 152 F HN 0.560 nan 8.300 nan 0.000 0.524 153 G N -0.350 108.633 108.800 0.305 0.000 2.600 153 G HA2 0.589 4.545 3.960 -0.008 0.000 0.303 153 G HA3 0.589 4.545 3.960 -0.008 0.000 0.303 153 G C -2.032 172.990 174.900 0.203 0.000 1.253 153 G CA -1.058 44.110 45.100 0.114 0.000 0.974 153 G HN 0.684 nan 8.290 nan 0.000 0.483 154 V N 2.629 122.592 119.914 0.081 0.000 2.350 154 V HA 0.423 4.538 4.120 -0.008 0.000 0.285 154 V C -1.491 174.619 176.094 0.027 0.000 1.014 154 V CA -0.965 61.387 62.300 0.086 0.000 0.831 154 V CB 0.956 32.811 31.823 0.053 0.000 1.000 154 V HN 0.792 nan 8.190 nan 0.000 0.433 155 P HA 0.477 nan 4.420 nan 0.000 0.278 155 P C -0.249 177.026 177.300 -0.042 0.000 1.258 155 P CA -0.357 62.727 63.100 -0.027 0.000 0.811 155 P CB 1.319 32.949 31.700 -0.117 0.000 1.063 156 V N -0.691 119.182 119.914 -0.069 0.000 2.999 156 V HA 0.229 4.345 4.120 -0.008 0.000 0.307 156 V C 0.701 176.591 176.094 -0.340 0.000 1.084 156 V CA -0.299 61.936 62.300 -0.108 0.000 1.155 156 V CB -0.191 31.531 31.823 -0.167 0.000 0.975 156 V HN 0.505 nan 8.190 nan 0.000 0.490 157 R N 1.171 121.410 120.500 -0.435 0.000 2.602 157 R HA 0.486 4.821 4.340 -0.008 0.000 0.237 157 R C 0.014 175.996 176.300 -0.531 0.000 1.219 157 R CA -0.568 55.328 56.100 -0.340 0.000 1.121 157 R CB 0.830 31.030 30.300 -0.166 0.000 1.408 157 R HN 0.876 nan 8.270 nan 0.000 0.559 158 T N 1.860 116.304 114.554 -0.184 0.000 2.799 158 T HA 0.172 4.518 4.350 -0.008 0.000 0.296 158 T C -0.739 173.834 174.700 -0.212 0.000 0.947 158 T CA 0.370 62.346 62.100 -0.207 0.000 1.141 158 T CB -0.063 68.749 68.868 -0.093 0.000 0.891 158 T HN 0.180 nan 8.240 nan 0.000 0.533 162 E N 2.727 122.928 120.200 0.001 0.000 1.881 162 E HA 0.423 4.768 4.350 -0.008 0.000 0.264 162 E C -0.866 175.693 176.600 -0.068 0.000 1.243 162 E CA 0.162 56.515 56.400 -0.078 0.000 0.965 162 E CB 1.241 30.958 29.700 0.029 0.000 1.055 162 E HN 0.151 nan 8.360 nan 0.000 0.412 163 V N 2.664 122.487 119.914 -0.152 0.000 2.969 163 V HA 0.349 4.464 4.120 -0.008 0.000 0.304 163 V C -1.135 174.877 176.094 -0.136 0.000 1.192 163 V CA -0.906 61.327 62.300 -0.113 0.000 0.962 163 V CB 2.238 34.008 31.823 -0.089 0.000 1.045 163 V HN 0.392 nan 8.190 nan 0.000 0.428 164 V N 3.117 122.991 119.914 -0.066 0.000 3.424 164 V HA -0.152 3.963 4.120 -0.008 0.000 0.491 164 V C 0.180 176.282 176.094 0.012 0.000 0.682 164 V CA 0.518 62.812 62.300 -0.010 0.000 2.038 164 V CB -1.080 30.745 31.823 0.004 0.000 2.479 164 V HN 1.070 nan 8.190 nan 0.000 0.504 165 T N 6.470 121.062 114.554 0.063 0.000 2.902 165 T HA 0.241 4.586 4.350 -0.008 0.000 0.301 165 T C 1.067 175.827 174.700 0.100 0.000 1.012 165 T CA 0.283 62.417 62.100 0.057 0.000 1.151 165 T CB 0.927 69.845 68.868 0.083 0.000 0.946 165 T HN 0.842 nan 8.240 nan 0.000 0.542 166 L N 3.592 124.804 121.223 -0.018 0.000 1.997 166 L HA -0.181 4.154 4.340 -0.008 0.000 0.227 166 L C 1.966 178.918 176.870 0.137 0.000 1.087 166 L CA 2.117 56.963 54.840 0.011 0.000 0.797 166 L CB -1.013 41.022 42.059 -0.039 0.000 0.902 166 L HN 0.798 nan 8.230 nan 0.000 0.441 167 W N -1.230 120.031 121.300 -0.065 0.000 2.359 167 W HA -0.203 4.453 4.660 -0.007 0.000 0.275 167 W C 2.165 178.480 176.519 -0.341 0.000 1.217 167 W CA 0.876 58.060 57.345 -0.268 0.000 1.196 167 W CB -1.340 27.806 29.460 -0.524 0.000 1.129 167 W HN 0.370 nan 8.180 nan 0.000 0.566 168 Y N -1.055 119.454 120.300 0.348 0.000 2.531 168 Y HA 0.257 4.803 4.550 -0.007 0.000 0.249 168 Y C 1.249 177.355 175.900 0.345 0.000 1.168 168 Y CA -0.645 57.657 58.100 0.336 0.000 1.226 168 Y CB -0.321 38.273 38.460 0.223 0.000 1.177 168 Y HN -0.321 nan 8.280 nan 0.000 0.527 169 R N 1.996 122.671 120.500 0.292 0.000 2.267 169 R HA 0.531 4.866 4.340 -0.008 0.000 0.319 169 R C 0.267 176.471 176.300 -0.160 0.000 1.067 169 R CA -0.232 55.914 56.100 0.077 0.000 0.936 169 R CB 0.407 30.697 30.300 -0.016 0.000 1.006 169 R HN 0.225 nan 8.270 nan 0.000 0.452 170 A N 6.073 128.669 122.820 -0.373 0.000 2.492 170 A HA 0.138 4.454 4.320 -0.008 0.000 0.236 170 A C -1.580 175.564 177.584 -0.732 0.000 1.078 170 A CA -1.030 50.386 52.037 -1.035 0.000 0.773 170 A CB 0.006 18.710 19.000 -0.493 0.000 1.023 170 A HN 0.745 nan 8.150 nan 0.000 0.504 171 P HA -0.081 nan 4.420 nan 0.000 0.236 171 P C 0.881 178.267 177.300 0.144 0.000 1.177 171 P CA 1.042 64.007 63.100 -0.226 0.000 0.773 171 P CB 0.151 31.832 31.700 -0.032 0.000 0.878 172 E N 0.516 120.807 120.200 0.152 0.000 2.216 172 E HA -0.074 4.271 4.350 -0.008 0.000 0.192 172 E C 1.869 178.569 176.600 0.166 0.000 0.988 172 E CA 0.700 57.289 56.400 0.316 0.000 0.834 172 E CB -0.947 28.973 29.700 0.366 0.000 0.772 172 E HN 0.271 nan 8.360 nan 0.000 0.479 173 I N 1.139 121.723 120.570 0.024 0.000 2.193 173 I HA -0.217 3.948 4.170 -0.008 0.000 0.240 173 I C 2.617 178.771 176.117 0.061 0.000 1.084 173 I CA 0.752 62.039 61.300 -0.021 0.000 1.365 173 I CB -0.268 37.595 38.000 -0.229 0.000 1.064 173 I HN -0.017 nan 8.210 nan 0.000 0.410 174 L N 0.244 121.473 121.223 0.011 0.000 2.127 174 L HA -0.211 4.125 4.340 -0.008 0.000 0.211 174 L C 2.163 179.123 176.870 0.150 0.000 1.089 174 L CA 1.348 56.222 54.840 0.056 0.000 0.757 174 L CB -0.444 41.604 42.059 -0.018 0.000 0.899 174 L HN 0.278 nan 8.230 nan 0.000 0.434 175 L N -0.475 120.852 121.223 0.174 0.000 2.591 175 L HA 0.153 4.489 4.340 -0.008 0.000 0.228 175 L C 1.299 178.252 176.870 0.138 0.000 1.133 175 L CA 0.369 55.323 54.840 0.190 0.000 0.880 175 L CB -0.440 41.733 42.059 0.189 0.000 1.033 175 L HN 0.451 nan 8.230 nan 0.000 0.450 176 G N -0.336 108.565 108.800 0.168 0.000 2.198 176 G HA2 -0.268 3.688 3.960 -0.008 0.000 0.257 176 G HA3 -0.268 3.688 3.960 -0.008 0.000 0.257 176 G C 0.323 175.265 174.900 0.069 0.000 1.042 176 G CA -0.042 45.125 45.100 0.113 0.000 0.791 176 G HN 0.323 nan 8.290 nan 0.000 0.502 177 C N -0.605 118.764 119.300 0.115 0.000 2.727 177 C HA 0.256 4.712 4.460 -0.008 0.000 0.401 177 C C 2.293 177.280 174.990 -0.004 0.000 1.294 177 C CA 0.759 59.816 59.018 0.065 0.000 2.134 177 C CB 0.983 28.811 27.740 0.146 0.000 2.724 177 C HN 0.713 nan 8.230 nan 0.000 0.677 178 K N 0.121 120.418 120.400 -0.172 0.000 2.097 178 K HA -0.061 4.254 4.320 -0.008 0.000 0.205 178 K C -0.533 175.717 176.600 -0.583 0.000 1.050 178 K CA 1.542 57.540 56.287 -0.483 0.000 0.938 178 K CB 0.042 32.074 32.500 -0.779 0.000 0.718 178 K HN 0.704 nan 8.250 nan 0.000 0.442 179 Y N -0.403 119.913 120.300 0.027 0.000 2.406 179 Y HA 0.272 4.817 4.550 -0.008 0.000 0.340 179 Y C -0.649 175.300 175.900 0.082 0.000 0.975 179 Y CA -1.673 56.401 58.100 -0.044 0.000 1.056 179 Y CB 1.171 39.587 38.460 -0.075 0.000 1.210 179 Y HN -0.022 nan 8.280 nan 0.000 0.448 180 Y N -0.752 119.646 120.300 0.162 0.000 2.630 180 Y HA 0.932 5.477 4.550 -0.008 0.000 0.337 180 Y C -0.247 175.685 175.900 0.054 0.000 1.051 180 Y CA -1.190 56.977 58.100 0.113 0.000 1.121 180 Y CB 2.016 40.540 38.460 0.106 0.000 1.299 180 Y HN 0.579 nan 8.280 nan 0.000 0.498 181 S N -1.290 114.525 115.700 0.191 0.000 2.815 181 S HA 0.202 4.668 4.470 -0.008 0.000 0.296 181 S C 0.751 175.279 174.600 -0.119 0.000 1.224 181 S CA -0.128 58.009 58.200 -0.105 0.000 0.938 181 S CB 0.380 63.443 63.200 -0.229 0.000 1.285 181 S HN 1.138 nan 8.310 nan 0.000 0.549 182 T N 0.956 115.275 114.554 -0.392 0.000 2.751 182 T HA -0.191 4.154 4.350 -0.008 0.000 0.268 182 T C 1.786 176.374 174.700 -0.187 0.000 1.045 182 T CA 2.081 63.868 62.100 -0.523 0.000 1.142 182 T CB -1.100 67.337 68.868 -0.718 0.000 0.851 182 T HN 0.899 nan 8.240 nan 0.000 0.474 183 A N 1.774 124.562 122.820 -0.053 0.000 1.978 183 A HA 0.022 4.338 4.320 -0.008 0.000 0.220 183 A C 2.777 180.448 177.584 0.145 0.000 1.170 183 A CA 1.979 54.053 52.037 0.063 0.000 0.636 183 A CB -1.169 17.872 19.000 0.068 0.000 0.810 183 A HN 0.977 nan 8.150 nan 0.000 0.448 184 V N -2.090 117.900 119.914 0.127 0.000 2.490 184 V HA -0.211 3.905 4.120 -0.008 0.000 0.250 184 V C 1.672 177.891 176.094 0.210 0.000 1.061 184 V CA 2.464 64.851 62.300 0.144 0.000 1.064 184 V CB -0.763 31.087 31.823 0.044 0.000 0.670 184 V HN 0.420 nan 8.190 nan 0.000 0.461 185 D N 0.361 120.885 120.400 0.207 0.000 2.183 185 D HA 0.007 4.643 4.640 -0.008 0.000 0.203 185 D C 2.185 178.620 176.300 0.224 0.000 0.969 185 D CA 1.287 55.431 54.000 0.239 0.000 0.842 185 D CB 0.054 41.073 40.800 0.365 0.000 0.957 185 D HN 0.440 nan 8.370 nan 0.000 0.484 186 I N 0.198 120.906 120.570 0.229 0.000 2.406 186 I HA -0.169 3.996 4.170 -0.008 0.000 0.249 186 I C 2.352 178.593 176.117 0.208 0.000 1.122 186 I CA 0.468 61.883 61.300 0.192 0.000 1.431 186 I CB -0.714 37.385 38.000 0.165 0.000 1.087 186 I HN 0.245 nan 8.210 nan 0.000 0.424 187 W N 2.265 123.623 121.300 0.095 0.000 2.335 187 W HA -0.236 4.419 4.660 -0.009 0.000 0.311 187 W C 2.520 179.132 176.519 0.154 0.000 1.213 187 W CA 1.842 59.251 57.345 0.105 0.000 1.274 187 W CB -0.255 29.252 29.460 0.077 0.000 1.148 187 W HN 0.082 nan 8.180 nan 0.000 0.498 188 S N 1.347 117.267 115.700 0.366 0.000 2.359 188 S HA -0.214 4.252 4.470 -0.008 0.000 0.224 188 S C 1.969 176.681 174.600 0.187 0.000 1.035 188 S CA 1.582 59.971 58.200 0.316 0.000 1.018 188 S CB -0.869 62.482 63.200 0.252 0.000 0.876 188 S HN 0.261 nan 8.310 nan 0.000 0.448 189 L N 0.886 122.180 121.223 0.119 0.000 2.131 189 L HA -0.113 4.223 4.340 -0.008 0.000 0.210 189 L C 2.611 179.555 176.870 0.122 0.000 1.092 189 L CA 1.186 56.080 54.840 0.090 0.000 0.759 189 L CB -1.055 41.042 42.059 0.064 0.000 0.903 189 L HN 0.450 nan 8.230 nan 0.000 0.435 190 G N -0.851 107.986 108.800 0.062 0.000 2.414 190 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.215 190 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.215 190 G C 1.638 176.535 174.900 -0.004 0.000 1.188 190 G CA 0.802 45.926 45.100 0.040 0.000 0.783 190 G HN 0.413 nan 8.290 nan 0.000 0.537 191 C N 0.574 119.830 119.300 -0.073 0.000 2.391 191 C HA -0.086 4.370 4.460 -0.008 0.000 0.276 191 C C 2.816 177.881 174.990 0.126 0.000 1.217 191 C CA 0.667 59.684 59.018 -0.001 0.000 1.766 191 C CB -1.123 26.708 27.740 0.152 0.000 2.046 191 C HN 0.461 nan 8.230 nan 0.000 0.475 192 I N -0.186 120.514 120.570 0.217 0.000 2.394 192 I HA -0.161 4.004 4.170 -0.008 0.000 0.251 192 I C 2.419 178.669 176.117 0.221 0.000 1.136 192 I CA 1.213 62.639 61.300 0.211 0.000 1.425 192 I CB -0.476 37.598 38.000 0.122 0.000 1.079 192 I HN 0.264 nan 8.210 nan 0.000 0.425 193 F N 2.181 122.150 119.950 0.033 0.000 2.075 193 F HA -0.209 4.314 4.527 -0.007 0.000 0.297 193 F C 2.464 178.260 175.800 -0.006 0.000 1.113 193 F CA 1.422 59.440 58.000 0.029 0.000 1.218 193 F CB -0.934 38.062 39.000 -0.006 0.000 0.984 193 F HN 0.026 nan 8.300 nan 0.000 0.472 194 A N -0.001 122.697 122.820 -0.203 0.000 1.908 194 A HA -0.259 4.056 4.320 -0.008 0.000 0.218 194 A C 2.258 179.741 177.584 -0.168 0.000 1.181 194 A CA 1.792 53.628 52.037 -0.335 0.000 0.627 194 A CB -1.169 17.607 19.000 -0.372 0.000 0.818 194 A HN 0.568 nan 8.150 nan 0.000 0.445 195 E N -0.815 119.351 120.200 -0.057 0.000 2.209 195 E HA -0.185 4.160 4.350 -0.008 0.000 0.196 195 E C 1.987 178.612 176.600 0.041 0.000 0.993 195 E CA 1.269 57.669 56.400 -0.000 0.000 0.819 195 E CB -0.178 29.588 29.700 0.110 0.000 0.745 195 E HN 0.669 nan 8.360 nan 0.000 0.477 196 M N -0.451 119.206 119.600 0.095 0.000 2.200 196 M HA -0.128 4.347 4.480 -0.008 0.000 0.265 196 M C 2.122 178.481 176.300 0.098 0.000 1.066 196 M CA 0.806 56.199 55.300 0.155 0.000 1.127 196 M CB 0.203 32.967 32.600 0.273 0.000 1.379 196 M HN 0.098 nan 8.290 nan 0.000 0.420 197 V N -0.072 119.852 119.914 0.018 0.000 2.283 197 V HA -0.190 3.925 4.120 -0.008 0.000 0.243 197 V C 2.436 178.500 176.094 -0.050 0.000 1.039 197 V CA 2.299 64.582 62.300 -0.027 0.000 1.016 197 V CB -1.186 30.558 31.823 -0.131 0.000 0.650 197 V HN 0.570 nan 8.190 nan 0.000 0.449 198 T N -3.061 111.438 114.554 -0.091 0.000 3.100 198 T HA 0.042 4.387 4.350 -0.008 0.000 0.253 198 T C 1.309 175.966 174.700 -0.071 0.000 1.118 198 T CA 0.464 62.505 62.100 -0.099 0.000 1.058 198 T CB -0.158 68.621 68.868 -0.149 0.000 0.953 198 T HN 0.390 nan 8.240 nan 0.000 0.515 199 R N 0.342 120.819 120.500 -0.039 0.000 4.010 199 R HA -0.200 4.135 4.340 -0.008 0.000 0.409 199 R C 0.166 176.449 176.300 -0.028 0.000 1.120 199 R CA 1.624 57.714 56.100 -0.017 0.000 1.244 199 R CB -1.342 28.943 30.300 -0.024 0.000 1.799 199 R HN 0.799 nan 8.270 nan 0.000 0.559 200 R N -0.491 119.966 120.500 -0.072 0.000 2.854 200 R HA 0.771 5.106 4.340 -0.008 0.000 0.271 200 R C -0.553 175.653 176.300 -0.157 0.000 0.996 200 R CA -0.334 55.705 56.100 -0.103 0.000 0.961 200 R CB 1.381 31.600 30.300 -0.134 0.000 1.182 200 R HN 0.041 nan 8.270 nan 0.000 0.479 201 A N 2.115 124.805 122.820 -0.217 0.000 2.546 201 A HA 0.052 4.367 4.320 -0.008 0.000 0.243 201 A C 0.832 178.155 177.584 -0.435 0.000 1.063 201 A CA -0.513 51.331 52.037 -0.322 0.000 0.757 201 A CB 0.157 18.780 19.000 -0.627 0.000 0.991 201 A HN 0.793 nan 8.150 nan 0.000 0.503 202 L N 2.302 123.254 121.223 -0.453 0.000 2.056 202 L HA 0.117 4.452 4.340 -0.008 0.000 0.207 202 L C 0.267 176.634 176.870 -0.837 0.000 1.078 202 L CA 1.877 56.301 54.840 -0.693 0.000 0.749 202 L CB -0.302 41.247 42.059 -0.850 0.000 0.901 202 L HN 0.611 nan 8.230 nan 0.000 0.433 203 F N 1.098 120.836 119.950 -0.354 0.000 2.531 203 F HA 0.398 4.920 4.527 -0.008 0.000 0.333 203 F C -2.141 173.333 175.800 -0.544 0.000 1.292 203 F CA -2.702 55.102 58.000 -0.326 0.000 1.184 203 F CB 0.223 39.135 39.000 -0.146 0.000 1.426 203 F HN 0.020 nan 8.300 nan 0.000 0.559 204 P HA 0.205 nan 4.420 nan 0.000 0.232 204 P C 0.458 177.488 177.300 -0.449 0.000 1.814 204 P CA 0.246 62.548 63.100 -1.329 0.000 1.085 204 P CB 0.692 31.631 31.700 -1.268 0.000 1.901 205 G N 2.191 110.966 108.800 -0.043 0.000 2.476 205 G HA2 0.320 4.275 3.960 -0.008 0.000 0.286 205 G HA3 0.320 4.275 3.960 -0.008 0.000 0.286 205 G C 0.380 175.449 174.900 0.281 0.000 1.177 205 G CA -0.533 44.638 45.100 0.119 0.000 0.870 205 G HN 0.350 nan 8.290 nan 0.000 0.528 206 D N -1.887 118.592 120.400 0.131 0.000 2.433 206 D HA 0.108 4.744 4.640 -0.008 0.000 0.211 206 D C 0.786 177.108 176.300 0.036 0.000 1.114 206 D CA 0.277 54.341 54.000 0.108 0.000 0.837 206 D CB 0.327 41.178 40.800 0.085 0.000 0.984 206 D HN 0.432 nan 8.370 nan 0.000 0.505 207 S N -1.058 114.646 115.700 0.006 0.000 2.656 207 S HA 0.308 4.773 4.470 -0.008 0.000 0.273 207 S C 0.561 175.127 174.600 -0.056 0.000 1.168 207 S CA -0.763 57.419 58.200 -0.030 0.000 0.817 207 S CB 1.995 65.164 63.200 -0.053 0.000 1.146 207 S HN -0.124 nan 8.310 nan 0.000 0.475 208 E N -0.167 119.995 120.200 -0.064 0.000 2.106 208 E HA -0.080 4.266 4.350 -0.008 0.000 0.192 208 E C 1.545 178.050 176.600 -0.159 0.000 0.984 208 E CA 1.095 57.448 56.400 -0.077 0.000 0.806 208 E CB -0.273 29.407 29.700 -0.033 0.000 0.750 208 E HN 0.547 nan 8.360 nan 0.000 0.458 209 I N 1.862 122.306 120.570 -0.211 0.000 2.439 209 I HA -0.191 3.975 4.170 -0.008 0.000 0.251 209 I C 1.823 177.569 176.117 -0.620 0.000 1.139 209 I CA 1.357 62.405 61.300 -0.421 0.000 1.438 209 I CB -0.051 37.707 38.000 -0.403 0.000 1.085 209 I HN -0.073 nan 8.210 nan 0.000 0.427 210 D N -0.665 119.518 120.400 -0.362 0.000 2.183 210 D HA -0.228 4.407 4.640 -0.008 0.000 0.203 210 D C 2.105 178.279 176.300 -0.209 0.000 0.969 210 D CA 0.930 54.771 54.000 -0.264 0.000 0.842 210 D CB 0.041 40.767 40.800 -0.124 0.000 0.957 210 D HN 0.302 nan 8.370 nan 0.000 0.484 211 Q N -0.047 119.637 119.800 -0.192 0.000 2.046 211 Q HA -0.017 4.318 4.340 -0.008 0.000 0.200 211 Q C 2.229 178.042 176.000 -0.312 0.000 0.975 211 Q CA 1.258 56.960 55.803 -0.168 0.000 0.836 211 Q CB -0.384 28.295 28.738 -0.098 0.000 0.896 211 Q HN 0.369 nan 8.270 nan 0.000 0.428 212 L N -0.659 120.322 121.223 -0.403 0.000 1.990 212 L HA -0.199 4.136 4.340 -0.008 0.000 0.213 212 L C 2.171 178.508 176.870 -0.888 0.000 1.072 212 L CA 1.184 55.602 54.840 -0.703 0.000 0.755 212 L CB -0.585 41.064 42.059 -0.682 0.000 0.889 212 L HN 0.245 nan 8.230 nan 0.000 0.432 213 F N 0.192 119.693 119.950 -0.748 0.000 2.171 213 F HA -0.139 4.385 4.527 -0.004 0.000 0.300 213 F C 2.721 178.165 175.800 -0.594 0.000 1.090 213 F CA 1.023 58.680 58.000 -0.572 0.000 1.293 213 F CB -0.888 37.975 39.000 -0.228 0.000 1.013 213 F HN -0.025 nan 8.300 nan 0.000 0.486 214 R N 0.099 120.472 120.500 -0.213 0.000 2.096 214 R HA -0.147 4.188 4.340 -0.008 0.000 0.235 214 R C 2.220 178.454 176.300 -0.110 0.000 1.127 214 R CA 1.532 57.543 56.100 -0.148 0.000 0.968 214 R CB -0.496 29.782 30.300 -0.036 0.000 0.861 214 R HN 0.278 nan 8.270 nan 0.000 0.440 215 I N -0.259 120.105 120.570 -0.344 0.000 2.353 215 I HA -0.217 3.948 4.170 -0.008 0.000 0.248 215 I C 1.497 177.687 176.117 0.122 0.000 1.119 215 I CA 0.903 61.984 61.300 -0.365 0.000 1.417 215 I CB -0.184 37.491 38.000 -0.542 0.000 1.078 215 I HN 0.033 nan 8.210 nan 0.000 0.421 216 F N 1.249 121.190 119.950 -0.015 0.000 2.293 216 F HA -0.058 4.465 4.527 -0.007 0.000 0.300 216 F C 2.555 178.299 175.800 -0.092 0.000 1.086 216 F CA 0.894 58.940 58.000 0.077 0.000 1.375 216 F CB -1.035 38.075 39.000 0.184 0.000 1.045 216 F HN -0.023 nan 8.300 nan 0.000 0.516 217 R N -0.700 119.629 120.500 -0.285 0.000 2.075 217 R HA -0.051 4.285 4.340 -0.008 0.000 0.226 217 R C 2.143 178.396 176.300 -0.080 0.000 1.114 217 R CA 1.633 57.479 56.100 -0.422 0.000 0.972 217 R CB -0.778 29.131 30.300 -0.652 0.000 0.869 217 R HN 0.128 nan 8.270 nan 0.000 0.437 218 T N 1.080 115.655 114.554 0.035 0.000 2.777 218 T HA -0.004 4.341 4.350 -0.008 0.000 0.266 218 T C 1.465 176.251 174.700 0.143 0.000 1.040 218 T CA 1.021 63.176 62.100 0.092 0.000 1.141 218 T CB 0.106 69.127 68.868 0.256 0.000 0.868 218 T HN 0.127 nan 8.240 nan 0.000 0.444 219 L N -0.142 121.242 121.223 0.268 0.000 2.906 219 L HA 0.421 4.756 4.340 -0.008 0.000 0.255 219 L C 0.957 178.098 176.870 0.452 0.000 1.166 219 L CA -0.461 54.593 54.840 0.356 0.000 0.977 219 L CB 0.125 42.378 42.059 0.323 0.000 1.313 219 L HN 0.359 nan 8.230 nan 0.000 0.549 220 G N 0.663 109.683 108.800 0.367 0.000 2.731 220 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.686 220 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.686 220 G C -0.243 174.818 174.900 0.267 0.000 1.395 220 G CA -0.655 44.632 45.100 0.312 0.000 0.870 220 G HN -0.008 nan 8.290 nan 0.000 0.591 221 T N 4.485 119.092 114.554 0.088 0.000 2.814 221 T HA 0.514 4.859 4.350 -0.008 0.000 0.297 221 T C -1.405 173.057 174.700 -0.398 0.000 0.956 221 T CA -0.082 61.790 62.100 -0.380 0.000 1.123 221 T CB 1.333 69.986 68.868 -0.358 0.000 0.902 221 T HN 0.666 nan 8.240 nan 0.000 0.528 222 P HA 0.242 nan 4.420 nan 0.000 0.271 222 P C -0.885 176.262 177.300 -0.255 0.000 1.216 222 P CA -0.294 62.496 63.100 -0.516 0.000 0.776 222 P CB 0.710 32.047 31.700 -0.605 0.000 0.881 223 D N 0.125 120.438 120.400 -0.145 0.000 2.614 223 D HA 0.168 4.804 4.640 -0.008 0.000 0.264 223 D C 0.859 177.107 176.300 -0.088 0.000 1.092 223 D CA -0.641 53.285 54.000 -0.123 0.000 1.071 223 D CB 0.305 41.059 40.800 -0.077 0.000 1.443 223 D HN 0.075 nan 8.370 nan 0.000 0.528 224 E N -0.338 119.799 120.200 -0.105 0.000 2.160 224 E HA -0.084 4.261 4.350 -0.008 0.000 0.195 224 E C 1.993 178.596 176.600 0.005 0.000 0.991 224 E CA 0.836 57.192 56.400 -0.073 0.000 0.810 224 E CB -0.229 29.420 29.700 -0.086 0.000 0.742 224 E HN 0.384 nan 8.360 nan 0.000 0.466 225 V N 1.092 121.012 119.914 0.009 0.000 2.379 225 V HA -0.173 3.943 4.120 -0.008 0.000 0.245 225 V C 2.584 178.721 176.094 0.071 0.000 1.044 225 V CA 1.628 63.949 62.300 0.035 0.000 1.036 225 V CB -0.530 31.306 31.823 0.022 0.000 0.664 225 V HN 0.247 nan 8.190 nan 0.000 0.453 226 V N -3.506 116.454 119.914 0.076 0.000 2.951 226 V HA 0.015 4.130 4.120 -0.008 0.000 0.255 226 V C 0.626 176.849 176.094 0.216 0.000 1.088 226 V CA 0.777 63.142 62.300 0.109 0.000 1.109 226 V CB 0.140 32.006 31.823 0.072 0.000 0.724 226 V HN 0.624 nan 8.190 nan 0.000 0.471 227 W N 1.891 123.178 121.300 -0.021 0.000 2.183 227 W HA 0.563 5.218 4.660 -0.008 0.000 0.289 227 W C -3.354 173.149 176.519 -0.028 0.000 1.029 227 W CA -3.131 54.216 57.345 0.002 0.000 1.264 227 W CB 0.556 30.006 29.460 -0.017 0.000 1.232 227 W HN 0.101 nan 8.180 nan 0.000 0.311 228 P HA 0.241 nan 4.420 nan 0.000 0.264 228 P C 0.896 178.204 177.300 0.014 0.000 1.183 228 P CA 2.776 65.933 63.100 0.095 0.000 0.763 228 P CB 0.817 32.583 31.700 0.110 0.000 0.807 229 G N 1.399 110.122 108.800 -0.127 0.000 2.213 229 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.236 229 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.236 229 G C 1.042 175.690 174.900 -0.420 0.000 0.991 229 G CA 0.166 45.147 45.100 -0.199 0.000 0.629 229 G HN 0.504 nan 8.290 nan 0.000 0.517 230 V N 1.889 121.423 119.914 -0.633 0.000 2.332 230 V HA -0.096 4.020 4.120 -0.008 0.000 0.248 230 V C 2.992 178.577 176.094 -0.848 0.000 1.055 230 V CA 3.879 65.630 62.300 -0.915 0.000 1.038 230 V CB -0.429 30.847 31.823 -0.912 0.000 0.651 230 V HN 1.129 nan 8.190 nan 0.000 0.450 231 T N -3.770 110.276 114.554 -0.847 0.000 3.148 231 T HA 0.043 4.388 4.350 -0.008 0.000 0.253 231 T C 1.356 175.740 174.700 -0.527 0.000 1.134 231 T CA 1.051 62.458 62.100 -1.156 0.000 1.051 231 T CB 0.093 68.472 68.868 -0.816 0.000 0.959 231 T HN 0.406 nan 8.240 nan 0.000 0.525 232 S N 0.410 115.895 115.700 -0.358 0.000 2.559 232 S HA 0.437 4.902 4.470 -0.008 0.000 0.226 232 S C 0.419 174.934 174.600 -0.142 0.000 1.000 232 S CA -0.513 57.575 58.200 -0.188 0.000 0.948 232 S CB -0.088 63.020 63.200 -0.153 0.000 0.870 232 S HN 0.496 nan 8.310 nan 0.000 0.497 233 M N 2.209 121.707 119.600 -0.169 0.000 2.233 233 M HA 0.197 4.672 4.480 -0.008 0.000 0.350 233 M C -1.750 174.536 176.300 -0.024 0.000 1.176 233 M CA -1.992 53.246 55.300 -0.103 0.000 1.150 233 M CB 0.391 32.901 32.600 -0.150 0.000 1.530 233 M HN -0.141 nan 8.290 nan 0.000 0.459 234 P HA -0.176 nan 4.420 nan 0.000 0.217 234 P C 0.037 177.333 177.300 -0.007 0.000 1.148 234 P CA 1.412 64.496 63.100 -0.027 0.000 0.828 234 P CB 0.177 31.849 31.700 -0.046 0.000 0.783 235 D N -3.359 117.061 120.400 0.033 0.000 2.462 235 D HA 0.055 4.691 4.640 -0.008 0.000 0.221 235 D C -0.054 176.292 176.300 0.076 0.000 1.173 235 D CA -0.352 53.678 54.000 0.049 0.000 0.831 235 D CB -0.290 40.557 40.800 0.080 0.000 1.001 235 D HN 0.219 nan 8.370 nan 0.000 0.499 236 Y N 2.264 122.520 120.300 -0.074 0.000 2.377 236 Y HA 0.175 4.720 4.550 -0.010 0.000 0.330 236 Y C -0.035 175.588 175.900 -0.462 0.000 1.108 236 Y CA -0.137 57.845 58.100 -0.197 0.000 1.308 236 Y CB 0.527 38.901 38.460 -0.144 0.000 1.216 236 Y HN -0.343 nan 8.280 nan 0.000 0.518 237 K N 7.610 127.001 120.400 -1.681 0.000 2.270 237 K HA 0.292 4.607 4.320 -0.008 0.000 0.255 237 K C -2.302 173.563 176.600 -1.225 0.000 0.936 237 K CA -1.907 53.682 56.287 -1.163 0.000 0.809 237 K CB 1.807 33.757 32.500 -0.917 0.000 1.131 237 K HN 0.375 nan 8.250 nan 0.000 0.427 238 P HA -0.172 nan 4.420 nan 0.000 0.225 238 P C 0.987 178.161 177.300 -0.211 0.000 1.148 238 P CA 0.990 63.964 63.100 -0.209 0.000 0.779 238 P CB 0.191 31.852 31.700 -0.065 0.000 0.780 239 S N -2.036 113.515 115.700 -0.249 0.000 2.453 239 S HA -0.052 4.414 4.470 -0.008 0.000 0.231 239 S C 0.785 175.388 174.600 0.004 0.000 1.005 239 S CA -0.095 58.044 58.200 -0.101 0.000 0.949 239 S CB -1.225 61.942 63.200 -0.054 0.000 0.774 239 S HN -0.143 nan 8.310 nan 0.000 0.510 240 F N 3.904 123.752 119.950 -0.170 0.000 2.579 240 F HA 0.222 4.743 4.527 -0.010 0.000 0.397 240 F C -2.124 173.486 175.800 -0.317 0.000 1.027 240 F CA -2.313 55.585 58.000 -0.170 0.000 1.217 240 F CB -0.903 37.986 39.000 -0.184 0.000 0.986 240 F HN 0.121 nan 8.300 nan 0.000 0.551 241 P HA 0.063 nan 4.420 nan 0.000 0.271 241 P C -0.611 176.267 177.300 -0.703 0.000 1.216 241 P CA -0.169 62.481 63.100 -0.751 0.000 0.771 241 P CB 0.425 31.247 31.700 -1.464 0.000 0.864 242 K N 3.387 123.495 120.400 -0.487 0.000 2.184 242 K HA 0.150 4.465 4.320 -0.008 0.000 0.259 242 K C -0.348 176.110 176.600 -0.236 0.000 1.119 242 K CA -0.213 55.915 56.287 -0.266 0.000 0.991 242 K CB 0.415 32.824 32.500 -0.151 0.000 1.522 242 K HN 0.509 nan 8.250 nan 0.000 0.405 243 W N 1.440 122.703 121.300 -0.062 0.000 2.266 243 W HA 0.169 4.829 4.660 -0.001 0.000 0.317 243 W C 0.728 177.250 176.519 0.005 0.000 1.310 243 W CA -0.878 56.459 57.345 -0.013 0.000 1.207 243 W CB 0.535 30.012 29.460 0.028 0.000 1.199 243 W HN 0.474 nan 8.180 nan 0.000 0.544 244 A N 4.259 127.217 122.820 0.230 0.000 2.520 244 A HA 0.080 4.395 4.320 -0.008 0.000 0.235 244 A C 0.504 178.200 177.584 0.187 0.000 1.065 244 A CA -0.084 52.048 52.037 0.158 0.000 0.764 244 A CB 0.101 19.172 19.000 0.118 0.000 1.002 244 A HN 0.689 nan 8.150 nan 0.000 0.502 245 R N 1.643 122.236 120.500 0.154 0.000 2.298 245 R HA 0.188 4.523 4.340 -0.008 0.000 0.310 245 R C 0.529 176.910 176.300 0.135 0.000 1.068 245 R CA -0.183 56.018 56.100 0.168 0.000 0.957 245 R CB 0.384 30.787 30.300 0.172 0.000 1.003 245 R HN 0.904 nan 8.270 nan 0.000 0.454 246 Q N 2.649 122.521 119.800 0.121 0.000 2.382 246 Q HA 0.070 4.406 4.340 -0.008 0.000 0.229 246 Q C -0.634 175.421 176.000 0.092 0.000 1.006 246 Q CA -0.772 55.079 55.803 0.079 0.000 0.916 246 Q CB 0.625 29.383 28.738 0.033 0.000 1.235 246 Q HN 0.485 nan 8.270 nan 0.000 0.512 247 D N 0.581 121.022 120.400 0.067 0.000 2.531 247 D HA -0.116 4.519 4.640 -0.008 0.000 0.239 247 D C -0.197 176.152 176.300 0.082 0.000 1.144 247 D CA 0.147 54.195 54.000 0.081 0.000 0.869 247 D CB 0.251 41.077 40.800 0.044 0.000 1.160 247 D HN 0.632 nan 8.370 nan 0.000 0.484 248 F N 2.685 122.633 119.950 -0.003 0.000 2.293 248 F HA -0.181 4.340 4.527 -0.009 0.000 0.300 248 F C 2.497 178.267 175.800 -0.049 0.000 1.086 248 F CA 1.461 59.448 58.000 -0.022 0.000 1.375 248 F CB -0.027 38.964 39.000 -0.015 0.000 1.045 248 F HN 0.473 nan 8.300 nan 0.000 0.516 249 S N -0.566 115.181 115.700 0.078 0.000 2.440 249 S HA -0.187 4.279 4.470 -0.008 0.000 0.238 249 S C 1.807 176.335 174.600 -0.120 0.000 1.010 249 S CA 0.888 59.082 58.200 -0.010 0.000 0.972 249 S CB -0.449 62.762 63.200 0.018 0.000 0.774 249 S HN 0.325 nan 8.310 nan 0.000 0.501 250 K N 0.919 121.234 120.400 -0.142 0.000 2.361 250 K HA 0.247 4.562 4.320 -0.008 0.000 0.196 250 K C 1.983 178.432 176.600 -0.252 0.000 1.039 250 K CA 0.441 56.632 56.287 -0.159 0.000 1.001 250 K CB -0.456 31.981 32.500 -0.104 0.000 0.795 250 K HN 0.367 nan 8.250 nan 0.000 0.495 251 V N 1.267 120.937 119.914 -0.407 0.000 2.223 251 V HA -0.147 3.968 4.120 -0.008 0.000 0.244 251 V C 1.266 177.096 176.094 -0.440 0.000 1.045 251 V CA 1.306 63.296 62.300 -0.517 0.000 1.000 251 V CB -0.163 31.109 31.823 -0.919 0.000 0.635 251 V HN -0.063 nan 8.190 nan 0.000 0.445 252 V N 0.819 120.474 119.914 -0.432 0.000 2.276 252 V HA 0.267 4.383 4.120 -0.008 0.000 0.268 252 V C -1.652 174.299 176.094 -0.238 0.000 1.032 252 V CA -1.078 61.023 62.300 -0.333 0.000 0.810 252 V CB 0.620 32.213 31.823 -0.383 0.000 1.060 252 V HN 0.320 nan 8.190 nan 0.000 0.446 253 P HA -0.133 nan 4.420 nan 0.000 0.218 253 P C -1.211 176.030 177.300 -0.099 0.000 1.154 253 P CA 1.749 64.773 63.100 -0.127 0.000 0.872 253 P CB -0.725 30.909 31.700 -0.110 0.000 0.790 254 P HA -0.014 nan 4.420 nan 0.000 0.229 254 P C 0.137 177.405 177.300 -0.052 0.000 1.160 254 P CA 0.393 63.453 63.100 -0.068 0.000 0.777 254 P CB -0.181 31.479 31.700 -0.067 0.000 0.814 255 L N 1.748 122.917 121.223 -0.090 0.000 2.490 255 L HA 0.045 4.380 4.340 -0.008 0.000 0.274 255 L C 0.930 177.796 176.870 -0.006 0.000 1.201 255 L CA 0.146 54.946 54.840 -0.066 0.000 0.869 255 L CB -0.483 41.480 42.059 -0.161 0.000 1.123 255 L HN 0.064 nan 8.230 nan 0.000 0.484 256 D N 1.372 121.803 120.400 0.052 0.000 2.447 256 D HA 0.023 4.659 4.640 -0.008 0.000 0.265 256 D C 0.867 177.206 176.300 0.065 0.000 1.250 256 D CA -0.364 53.676 54.000 0.066 0.000 1.046 256 D CB 0.200 41.059 40.800 0.099 0.000 1.095 256 D HN 0.615 nan 8.370 nan 0.000 0.555 257 E N -0.674 119.568 120.200 0.071 0.000 2.070 257 E HA -0.263 4.082 4.350 -0.008 0.000 0.197 257 E C 0.997 177.656 176.600 0.098 0.000 1.004 257 E CA 1.573 58.016 56.400 0.072 0.000 0.805 257 E CB 0.012 29.749 29.700 0.062 0.000 0.744 257 E HN 0.400 nan 8.360 nan 0.000 0.451 258 D N -0.607 119.883 120.400 0.150 0.000 2.097 258 D HA -0.098 4.538 4.640 -0.008 0.000 0.197 258 D C 1.853 178.191 176.300 0.064 0.000 0.984 258 D CA 1.296 55.446 54.000 0.251 0.000 0.826 258 D CB -0.745 40.268 40.800 0.354 0.000 0.973 258 D HN 0.360 nan 8.370 nan 0.000 0.460 259 G N 0.887 109.635 108.800 -0.088 0.000 2.446 259 G HA2 -0.286 3.670 3.960 -0.008 0.000 0.217 259 G HA3 -0.286 3.670 3.960 -0.008 0.000 0.217 259 G C 1.725 176.483 174.900 -0.236 0.000 1.168 259 G CA 0.458 45.232 45.100 -0.543 0.000 0.771 259 G HN 0.190 nan 8.290 nan 0.000 0.551 260 R N 0.223 120.685 120.500 -0.064 0.000 2.094 260 R HA -0.118 4.217 4.340 -0.008 0.000 0.239 260 R C 2.980 179.286 176.300 0.010 0.000 1.137 260 R CA 1.647 57.787 56.100 0.067 0.000 0.943 260 R CB -0.733 29.638 30.300 0.117 0.000 0.850 260 R HN 0.440 nan 8.270 nan 0.000 0.433 261 S N 0.959 116.658 115.700 -0.001 0.000 2.368 261 S HA -0.192 4.273 4.470 -0.008 0.000 0.226 261 S C 1.949 176.519 174.600 -0.049 0.000 1.044 261 S CA 1.649 59.862 58.200 0.022 0.000 1.062 261 S CB -0.267 63.059 63.200 0.210 0.000 0.931 261 S HN 0.283 nan 8.310 nan 0.000 0.440 262 L N 1.023 122.089 121.223 -0.263 0.000 2.027 262 L HA 0.144 4.479 4.340 -0.008 0.000 0.206 262 L C 2.224 179.012 176.870 -0.137 0.000 1.074 262 L CA 1.788 56.353 54.840 -0.458 0.000 0.745 262 L CB -0.985 40.509 42.059 -0.941 0.000 0.898 262 L HN 0.459 nan 8.230 nan 0.000 0.433 263 L N -0.298 120.928 121.223 0.005 0.000 2.042 263 L HA -0.198 4.137 4.340 -0.008 0.000 0.210 263 L C 2.773 179.683 176.870 0.067 0.000 1.076 263 L CA 2.232 57.151 54.840 0.132 0.000 0.749 263 L CB -1.019 41.095 42.059 0.091 0.000 0.893 263 L HN 0.627 nan 8.230 nan 0.000 0.432 264 S N -1.381 114.233 115.700 -0.143 0.000 2.370 264 S HA -0.290 4.176 4.470 -0.008 0.000 0.226 264 S C 1.873 176.365 174.600 -0.180 0.000 1.033 264 S CA 1.435 59.287 58.200 -0.579 0.000 1.011 264 S CB -0.804 61.685 63.200 -1.184 0.000 0.852 264 S HN 0.688 nan 8.310 nan 0.000 0.457 265 Q N 0.254 120.007 119.800 -0.078 0.000 2.224 265 Q HA 0.122 4.457 4.340 -0.008 0.000 0.203 265 Q C 2.250 178.277 176.000 0.045 0.000 0.970 265 Q CA 1.250 57.063 55.803 0.017 0.000 0.865 265 Q CB -0.318 28.427 28.738 0.012 0.000 0.922 265 Q HN 0.652 nan 8.270 nan 0.000 0.445 266 M N -0.135 119.480 119.600 0.026 0.000 2.236 266 M HA -0.046 4.429 4.480 -0.008 0.000 0.266 266 M C 1.296 177.598 176.300 0.003 0.000 1.070 266 M CA 1.055 56.376 55.300 0.035 0.000 1.137 266 M CB 0.204 32.823 32.600 0.032 0.000 1.378 266 M HN 0.141 nan 8.290 nan 0.000 0.426 267 L N -0.737 120.449 121.223 -0.062 0.000 2.688 267 L HA 0.126 4.461 4.340 -0.008 0.000 0.234 267 L C 0.291 177.183 176.870 0.036 0.000 1.192 267 L CA -0.426 54.282 54.840 -0.219 0.000 0.984 267 L CB -1.144 40.740 42.059 -0.292 0.000 1.232 267 L HN 0.191 nan 8.230 nan 0.000 0.465 268 H N -1.228 117.851 119.070 0.013 0.000 2.897 268 H HA -0.071 4.481 4.556 -0.007 0.000 0.347 268 H C 0.668 176.015 175.328 0.032 0.000 1.068 268 H CA 0.726 56.783 56.048 0.016 0.000 1.426 268 H CB 0.651 30.410 29.762 -0.005 0.000 1.410 268 H HN 0.029 nan 8.280 nan 0.000 0.597 269 Y N 1.066 121.272 120.300 -0.157 0.000 2.184 269 Y HA -0.112 4.434 4.550 -0.007 0.000 0.290 269 Y C 1.115 176.421 175.900 -0.991 0.000 1.129 269 Y CA 1.464 59.364 58.100 -0.332 0.000 1.144 269 Y CB 0.027 38.396 38.460 -0.151 0.000 0.995 269 Y HN 0.655 nan 8.280 nan 0.000 0.513 270 D N 0.473 120.519 120.400 -0.590 0.000 2.358 270 D HA 0.049 4.684 4.640 -0.008 0.000 0.258 270 D C -2.025 174.101 176.300 -0.291 0.000 1.223 270 D CA -2.088 51.441 54.000 -0.785 0.000 0.886 270 D CB 1.304 41.968 40.800 -0.226 0.000 1.120 270 D HN 0.028 nan 8.370 nan 0.000 0.482 271 P HA -0.064 nan 4.420 nan 0.000 0.222 271 P C 0.809 178.108 177.300 -0.002 0.000 1.147 271 P CA 0.596 63.667 63.100 -0.048 0.000 0.790 271 P CB 0.310 32.033 31.700 0.039 0.000 0.780 272 N N -0.479 118.225 118.700 0.007 0.000 2.270 272 N HA -0.072 4.663 4.740 -0.008 0.000 0.181 272 N C 1.317 176.812 175.510 -0.024 0.000 1.016 272 N CA 1.003 54.061 53.050 0.014 0.000 0.870 272 N CB -0.117 38.396 38.487 0.044 0.000 0.979 272 N HN 0.177 nan 8.380 nan 0.000 0.431 273 K N 0.689 121.054 120.400 -0.059 0.000 2.353 273 K HA 0.110 4.425 4.320 -0.008 0.000 0.195 273 K C 0.568 176.977 176.600 -0.318 0.000 1.031 273 K CA -0.221 55.949 56.287 -0.194 0.000 1.079 273 K CB 0.682 33.041 32.500 -0.235 0.000 0.857 273 K HN 0.111 nan 8.250 nan 0.000 0.535 274 R N 1.566 121.993 120.500 -0.123 0.000 2.623 274 R HA 0.100 4.435 4.340 -0.008 0.000 0.271 274 R C 0.113 176.394 176.300 -0.032 0.000 1.043 274 R CA -0.036 56.045 56.100 -0.033 0.000 1.083 274 R CB 0.257 30.603 30.300 0.076 0.000 0.974 274 R HN 0.044 nan 8.270 nan 0.000 0.436 275 I N 3.220 123.785 120.570 -0.008 0.000 2.692 275 I HA -0.043 4.122 4.170 -0.008 0.000 0.284 275 I C 0.242 176.390 176.117 0.052 0.000 1.159 275 I CA 0.379 61.690 61.300 0.019 0.000 1.423 275 I CB 0.813 38.840 38.000 0.045 0.000 1.380 275 I HN 0.806 nan 8.210 nan 0.000 0.580 276 S N 5.765 121.499 115.700 0.057 0.000 2.617 276 S HA 0.373 4.839 4.470 -0.008 0.000 0.269 276 S C 1.097 175.757 174.600 0.100 0.000 1.292 276 S CA -0.201 58.047 58.200 0.081 0.000 1.010 276 S CB 1.667 64.911 63.200 0.074 0.000 0.944 276 S HN 0.810 nan 8.310 nan 0.000 0.536 277 A N 1.614 124.511 122.820 0.129 0.000 1.978 277 A HA -0.100 4.215 4.320 -0.008 0.000 0.220 277 A C 2.190 179.810 177.584 0.060 0.000 1.170 277 A CA 1.737 53.829 52.037 0.092 0.000 0.636 277 A CB -0.853 18.202 19.000 0.093 0.000 0.810 277 A HN 0.927 nan 8.150 nan 0.000 0.448 278 K N -0.500 119.945 120.400 0.075 0.000 1.969 278 K HA -0.126 4.189 4.320 -0.008 0.000 0.216 278 K C 2.316 178.957 176.600 0.068 0.000 1.048 278 K CA 1.355 57.677 56.287 0.058 0.000 0.948 278 K CB -0.371 32.169 32.500 0.067 0.000 0.726 278 K HN 0.387 nan 8.250 nan 0.000 0.442 279 A N 0.965 123.834 122.820 0.082 0.000 1.908 279 A HA -0.156 4.159 4.320 -0.008 0.000 0.218 279 A C 2.269 179.942 177.584 0.148 0.000 1.181 279 A CA 2.052 54.148 52.037 0.098 0.000 0.627 279 A CB -0.873 18.178 19.000 0.084 0.000 0.818 279 A HN 0.499 nan 8.150 nan 0.000 0.445 280 A N -0.448 122.467 122.820 0.158 0.000 2.084 280 A HA -0.068 4.247 4.320 -0.008 0.000 0.221 280 A C 2.009 179.784 177.584 0.318 0.000 1.161 280 A CA 1.503 53.684 52.037 0.241 0.000 0.653 280 A CB -0.612 18.498 19.000 0.182 0.000 0.802 280 A HN 0.509 nan 8.150 nan 0.000 0.457 281 L N -1.442 119.884 121.223 0.171 0.000 2.376 281 L HA -0.055 4.280 4.340 -0.008 0.000 0.219 281 L C 2.454 179.495 176.870 0.285 0.000 1.133 281 L CA 0.756 55.682 54.840 0.143 0.000 0.816 281 L CB -0.173 41.888 42.059 0.003 0.000 0.933 281 L HN 0.396 nan 8.230 nan 0.000 0.449 282 A N -2.356 120.619 122.820 0.258 0.000 2.345 282 A HA 0.012 4.327 4.320 -0.008 0.000 0.225 282 A C 0.632 178.368 177.584 0.253 0.000 1.243 282 A CA -0.217 51.952 52.037 0.220 0.000 0.875 282 A CB -0.531 18.550 19.000 0.136 0.000 0.929 282 A HN 0.251 nan 8.150 nan 0.000 0.502 283 H N 0.740 119.988 119.070 0.297 0.000 2.683 283 H HA 0.171 4.722 4.556 -0.008 0.000 0.339 283 H C -1.798 173.661 175.328 0.218 0.000 1.081 283 H CA -1.504 54.691 56.048 0.245 0.000 1.432 283 H CB 1.380 31.299 29.762 0.262 0.000 1.462 283 H HN 0.008 nan 8.280 nan 0.000 0.557 284 P HA -0.217 nan 4.420 nan 0.000 0.217 284 P C 1.429 178.835 177.300 0.176 0.000 1.148 284 P CA 0.977 64.125 63.100 0.079 0.000 0.834 284 P CB -0.197 31.478 31.700 -0.041 0.000 0.783 285 F N -0.707 119.335 119.950 0.152 0.000 2.214 285 F HA -0.201 4.322 4.527 -0.007 0.000 0.302 285 F C 1.284 176.827 175.800 -0.428 0.000 1.063 285 F CA 1.460 59.323 58.000 -0.230 0.000 1.319 285 F CB -0.670 37.998 39.000 -0.553 0.000 1.046 285 F HN -0.143 nan 8.300 nan 0.000 0.505 286 F N -0.466 119.462 119.950 -0.037 0.000 2.639 286 F HA 0.193 4.715 4.527 -0.008 0.000 0.300 286 F C 2.007 177.636 175.800 -0.286 0.000 1.109 286 F CA -0.054 57.764 58.000 -0.303 0.000 1.335 286 F CB -0.952 37.873 39.000 -0.290 0.000 1.014 286 F HN 0.000 nan 8.300 nan 0.000 0.537 287 Q N 1.073 120.840 119.800 -0.055 0.000 2.170 287 Q HA -0.201 4.134 4.340 -0.008 0.000 0.203 287 Q C 0.925 176.867 176.000 -0.095 0.000 0.976 287 Q CA 1.999 57.772 55.803 -0.050 0.000 0.858 287 Q CB 0.064 28.783 28.738 -0.030 0.000 0.907 287 Q HN 0.452 nan 8.270 nan 0.000 0.433 288 D N -1.083 119.231 120.400 -0.144 0.000 2.462 288 D HA 0.022 4.658 4.640 -0.008 0.000 0.221 288 D C 0.018 176.214 176.300 -0.173 0.000 1.173 288 D CA -0.328 53.589 54.000 -0.138 0.000 0.831 288 D CB -0.045 40.684 40.800 -0.119 0.000 1.001 288 D HN 0.029 nan 8.370 nan 0.000 0.499 289 V N 1.797 121.570 119.914 -0.236 0.000 2.584 289 V HA 0.210 4.325 4.120 -0.008 0.000 0.303 289 V C 0.451 176.435 176.094 -0.183 0.000 1.035 289 V CA 1.129 63.265 62.300 -0.274 0.000 1.172 289 V CB 0.119 31.613 31.823 -0.549 0.000 0.896 289 V HN 0.600 nan 8.190 nan 0.000 0.486 290 T N 3.736 118.213 114.554 -0.128 0.000 2.807 290 T HA 0.513 4.858 4.350 -0.008 0.000 0.277 290 T C -0.330 174.339 174.700 -0.053 0.000 1.006 290 T CA -0.862 61.191 62.100 -0.078 0.000 1.006 290 T CB 1.686 70.510 68.868 -0.073 0.000 1.274 290 T HN 0.572 nan 8.240 nan 0.000 0.569 291 K N 2.020 122.396 120.400 -0.040 0.000 2.762 291 K HA 0.373 4.689 4.320 -0.008 0.000 0.180 291 K C -2.613 173.955 176.600 -0.054 0.000 1.067 291 K CA -1.634 54.632 56.287 -0.036 0.000 0.973 291 K CB 0.565 33.062 32.500 -0.005 0.000 1.290 291 K HN 0.463 nan 8.250 nan 0.000 0.604 292 P HA 0.070 nan 4.420 nan 0.000 0.272 292 P C -0.606 176.646 177.300 -0.079 0.000 1.230 292 P CA -0.571 62.483 63.100 -0.076 0.000 0.788 292 P CB 0.817 32.463 31.700 -0.089 0.000 0.949 293 V N 3.871 123.760 119.914 -0.042 0.000 2.432 293 V HA 0.264 4.379 4.120 -0.008 0.000 0.275 293 V C -1.686 174.410 176.094 0.003 0.000 1.043 293 V CA -1.271 61.015 62.300 -0.023 0.000 0.925 293 V CB 0.542 32.365 31.823 -0.000 0.000 0.985 293 V HN 0.651 nan 8.190 nan 0.000 0.466 294 P HA 0.155 nan 4.420 nan 0.000 0.275 294 P C -0.540 176.876 177.300 0.193 0.000 1.228 294 P CA -0.316 62.856 63.100 0.120 0.000 0.786 294 P CB 0.552 32.270 31.700 0.029 0.000 0.927 295 H N 2.952 122.113 119.070 0.152 0.000 2.690 295 H HA 0.360 4.911 4.556 -0.008 0.000 0.314 295 H C -0.652 174.759 175.328 0.139 0.000 1.069 295 H CA -0.330 55.779 56.048 0.102 0.000 1.436 295 H CB 0.362 30.165 29.762 0.068 0.000 1.462 295 H HN 0.278 nan 8.280 nan 0.000 0.511 296 L N 0.000 121.095 121.223 -0.214 0.000 2.949 296 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 296 L CA 0.000 54.710 54.840 -0.216 0.000 0.813 296 L CB 0.000 41.897 42.059 -0.270 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502