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 3mh3_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSXX YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDRGLXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.335 176.300 0.059 0.000 0.893 5 R CA 0.000 56.156 56.100 0.093 0.000 0.921 5 R CB 0.000 30.392 30.300 0.154 0.000 0.687 6 P HA 0.458 nan 4.420 nan 0.000 0.289 6 P C -1.086 176.195 177.300 -0.032 0.000 1.300 6 P CA -0.758 62.290 63.100 -0.086 0.000 0.828 6 P CB 1.166 32.701 31.700 -0.274 0.000 1.235 7 T N -1.940 112.569 114.554 -0.076 0.000 2.829 7 T HA 0.628 4.975 4.350 -0.005 0.000 0.282 7 T C -0.670 174.023 174.700 -0.011 0.000 0.990 7 T CA -0.491 61.643 62.100 0.057 0.000 1.028 7 T CB -0.038 68.869 68.868 0.066 0.000 0.951 7 T HN 0.116 nan 8.240 nan 0.000 0.460 8 F N 2.579 122.558 119.950 0.048 0.000 2.483 8 F HA 0.639 5.163 4.527 -0.005 0.000 0.329 8 F C -0.110 175.780 175.800 0.150 0.000 1.064 8 F CA -0.944 57.078 58.000 0.037 0.000 0.986 8 F CB 1.581 40.568 39.000 -0.022 0.000 1.218 8 F HN 0.764 nan 8.300 nan 0.000 0.484 9 Y N -0.856 119.558 120.300 0.191 0.000 2.536 9 Y HA 0.850 5.397 4.550 -0.004 0.000 0.347 9 Y C -0.843 175.163 175.900 0.176 0.000 1.000 9 Y CA -1.641 56.547 58.100 0.146 0.000 1.051 9 Y CB 1.187 39.697 38.460 0.085 0.000 1.259 9 Y HN 0.480 nan 8.280 nan 0.000 0.468 10 R N 1.571 122.205 120.500 0.223 0.000 2.674 10 R HA 0.578 4.915 4.340 -0.005 0.000 0.266 10 R C -1.225 175.206 176.300 0.217 0.000 1.016 10 R CA -0.931 55.266 56.100 0.162 0.000 1.062 10 R CB 1.636 32.026 30.300 0.149 0.000 1.142 10 R HN 0.853 nan 8.270 nan 0.000 0.517 11 Q N 0.856 120.779 119.800 0.205 0.000 2.438 11 Q HA 0.133 4.470 4.340 -0.005 0.000 0.272 11 Q C -1.795 174.331 176.000 0.209 0.000 0.994 11 Q CA -0.623 55.303 55.803 0.205 0.000 0.887 11 Q CB 2.130 30.995 28.738 0.212 0.000 1.432 11 Q HN 0.576 nan 8.270 nan 0.000 0.392 12 E N 3.210 123.505 120.200 0.159 0.000 2.283 12 E HA 0.570 4.917 4.350 -0.005 0.000 0.278 12 E C -1.601 175.074 176.600 0.125 0.000 1.027 12 E CA -0.106 56.390 56.400 0.160 0.000 0.843 12 E CB 0.807 30.574 29.700 0.113 0.000 1.062 12 E HN 0.484 nan 8.360 nan 0.000 0.401 13 L N 3.956 125.275 121.223 0.161 0.000 2.455 13 L HA 0.385 4.722 4.340 -0.005 0.000 0.264 13 L C -0.570 176.376 176.870 0.127 0.000 0.968 13 L CA -1.285 53.587 54.840 0.053 0.000 0.827 13 L CB 1.901 43.851 42.059 -0.182 0.000 1.317 13 L HN 0.566 nan 8.230 nan 0.000 0.407 14 N N 2.696 121.441 118.700 0.075 0.000 2.718 14 N HA -0.261 4.476 4.740 -0.005 0.000 0.268 14 N C 0.477 176.052 175.510 0.109 0.000 0.965 14 N CA 1.182 54.282 53.050 0.084 0.000 0.817 14 N CB -0.653 37.880 38.487 0.078 0.000 0.914 14 N HN 0.697 nan 8.380 nan 0.000 0.558 15 K N -4.015 116.445 120.400 0.100 0.000 3.606 15 K HA -0.200 4.117 4.320 -0.005 0.000 0.279 15 K C -0.230 176.437 176.600 0.112 0.000 1.137 15 K CA 2.042 58.383 56.287 0.090 0.000 1.058 15 K CB -1.499 31.037 32.500 0.061 0.000 1.343 15 K HN 0.590 nan 8.250 nan 0.000 0.462 16 T N 0.397 115.058 114.554 0.179 0.000 2.845 16 T HA 0.455 4.803 4.350 -0.005 0.000 0.288 16 T C 0.136 175.010 174.700 0.289 0.000 0.980 16 T CA -0.779 61.436 62.100 0.192 0.000 1.071 16 T CB 1.756 70.790 68.868 0.277 0.000 0.941 16 T HN 0.202 nan 8.240 nan 0.000 0.487 17 I N 3.692 124.363 120.570 0.169 0.000 2.291 17 I HA 0.311 4.479 4.170 -0.005 0.000 0.290 17 I C -1.325 174.933 176.117 0.234 0.000 1.050 17 I CA -0.889 60.538 61.300 0.212 0.000 1.245 17 I CB 0.117 38.192 38.000 0.126 0.000 1.405 17 I HN 0.718 nan 8.210 nan 0.000 0.478 18 W N 6.773 128.143 121.300 0.117 0.000 2.390 18 W HA 0.423 5.080 4.660 -0.005 0.000 0.312 18 W C 0.149 176.707 176.519 0.065 0.000 1.123 18 W CA -0.485 56.955 57.345 0.158 0.000 1.202 18 W CB 0.752 30.285 29.460 0.123 0.000 1.251 18 W HN 0.447 nan 8.180 nan 0.000 0.511 19 E N 3.075 123.421 120.200 0.243 0.000 2.279 19 E HA 0.473 4.820 4.350 -0.005 0.000 0.252 19 E C -1.452 175.159 176.600 0.018 0.000 0.894 19 E CA -0.542 55.916 56.400 0.096 0.000 0.785 19 E CB 1.033 30.811 29.700 0.130 0.000 1.237 19 E HN 0.337 nan 8.360 nan 0.000 0.418 20 V N 1.236 121.058 119.914 -0.154 0.000 3.040 20 V HA 0.736 4.853 4.120 -0.005 0.000 0.312 20 V C -2.764 172.970 176.094 -0.599 0.000 1.115 20 V CA -2.803 59.281 62.300 -0.361 0.000 0.998 20 V CB 1.618 33.275 31.823 -0.277 0.000 1.042 20 V HN 0.491 nan 8.190 nan 0.000 0.433 21 P HA 0.044 nan 4.420 nan 0.000 0.267 21 P C 0.811 177.978 177.300 -0.220 0.000 1.195 21 P CA 0.518 63.077 63.100 -0.901 0.000 0.773 21 P CB 0.362 31.567 31.700 -0.826 0.000 0.837 22 E N 4.175 124.329 120.200 -0.078 0.000 2.204 22 E HA -0.258 4.090 4.350 -0.005 0.000 0.194 22 E C 1.722 178.312 176.600 -0.016 0.000 0.989 22 E CA 0.697 57.164 56.400 0.112 0.000 0.824 22 E CB -0.534 29.159 29.700 -0.013 0.000 0.756 22 E HN 0.370 nan 8.360 nan 0.000 0.477 23 R N 0.706 121.079 120.500 -0.212 0.000 2.185 23 R HA -0.169 4.169 4.340 -0.005 0.000 0.247 23 R C -0.107 175.910 176.300 -0.472 0.000 1.159 23 R CA 1.036 56.904 56.100 -0.387 0.000 0.988 23 R CB -0.346 29.596 30.300 -0.597 0.000 0.871 23 R HN 0.224 nan 8.270 nan 0.000 0.458 24 Y N 0.503 120.818 120.300 0.025 0.000 2.328 24 Y HA 0.364 4.911 4.550 -0.004 0.000 0.337 24 Y C 0.009 176.040 175.900 0.219 0.000 1.008 24 Y CA -0.832 57.322 58.100 0.091 0.000 1.129 24 Y CB 1.663 40.152 38.460 0.049 0.000 1.185 24 Y HN 0.076 nan 8.280 nan 0.000 0.476 25 Q N 1.723 121.728 119.800 0.342 0.000 2.416 25 Q HA 0.444 4.781 4.340 -0.005 0.000 0.281 25 Q C -0.960 175.183 176.000 0.238 0.000 1.067 25 Q CA -0.928 55.036 55.803 0.269 0.000 0.809 25 Q CB 1.334 30.190 28.738 0.196 0.000 1.418 25 Q HN 0.603 nan 8.270 nan 0.000 0.411 26 N N 0.979 119.764 118.700 0.143 0.000 2.756 26 N HA -0.174 4.563 4.740 -0.005 0.000 0.248 26 N C -1.462 174.097 175.510 0.082 0.000 1.062 26 N CA 0.398 53.500 53.050 0.086 0.000 0.696 26 N CB -1.348 37.177 38.487 0.064 0.000 0.946 26 N HN 0.427 nan 8.380 nan 0.000 0.548 27 L N 0.570 121.836 121.223 0.072 0.000 2.462 27 L HA 0.224 4.561 4.340 -0.005 0.000 0.272 27 L C 0.710 177.519 176.870 -0.101 0.000 1.166 27 L CA 0.530 55.349 54.840 -0.035 0.000 0.880 27 L CB 0.697 42.678 42.059 -0.129 0.000 1.142 27 L HN 0.387 nan 8.230 nan 0.000 0.473 28 S N 3.200 118.834 115.700 -0.110 0.000 2.575 28 S HA 0.622 5.089 4.470 -0.005 0.000 0.278 28 S C -2.831 171.695 174.600 -0.124 0.000 1.139 28 S CA -1.810 56.322 58.200 -0.114 0.000 0.954 28 S CB 1.691 64.862 63.200 -0.049 0.000 1.054 28 S HN 0.251 nan 8.310 nan 0.000 0.483 29 P HA 0.002 nan 4.420 nan 0.000 0.253 29 P C 0.540 177.821 177.300 -0.033 0.000 1.159 29 P CA 0.247 63.295 63.100 -0.087 0.000 0.779 29 P CB 0.325 31.990 31.700 -0.057 0.000 0.745 30 V N 2.677 122.584 119.914 -0.011 0.000 2.949 30 V HA 0.329 4.446 4.120 -0.005 0.000 0.245 30 V C 1.309 177.416 176.094 0.021 0.000 1.086 30 V CA 1.702 64.008 62.300 0.011 0.000 1.097 30 V CB -0.484 31.353 31.823 0.024 0.000 0.762 30 V HN 0.850 nan 8.190 nan 0.000 0.470 31 G N -0.935 107.885 108.800 0.033 0.000 2.398 31 G HA2 0.406 4.363 3.960 -0.005 0.000 0.251 31 G HA3 0.406 4.363 3.960 -0.005 0.000 0.251 31 G C -0.828 174.103 174.900 0.052 0.000 1.277 31 G CA 0.462 45.583 45.100 0.035 0.000 0.927 31 G HN 0.377 nan 8.290 nan 0.000 0.477 36 G N 0.364 109.164 108.800 0.001 0.000 2.321 36 G HA2 0.473 4.430 3.960 -0.005 0.000 0.298 36 G HA3 0.473 4.430 3.960 -0.005 0.000 0.298 36 G C -1.247 173.657 174.900 0.008 0.000 1.385 36 G CA -0.366 44.707 45.100 -0.044 0.000 0.856 36 G HN 0.511 nan 8.290 nan 0.000 0.584 37 S N -1.635 114.092 115.700 0.045 0.000 2.648 37 S HA 0.860 5.327 4.470 -0.005 0.000 0.305 37 S C -0.781 174.012 174.600 0.321 0.000 1.094 37 S CA -0.896 57.410 58.200 0.177 0.000 0.983 37 S CB 2.196 65.544 63.200 0.247 0.000 1.101 37 S HN 1.354 nan 8.310 nan 0.000 0.514 38 V N 0.875 120.962 119.914 0.288 0.000 2.483 38 V HA 0.411 4.529 4.120 -0.005 0.000 0.297 38 V C -0.464 175.711 176.094 0.135 0.000 1.027 38 V CA -0.707 61.745 62.300 0.253 0.000 0.855 38 V CB 1.010 32.908 31.823 0.125 0.000 0.995 38 V HN 1.155 nan 8.190 nan 0.000 0.424 39 C N 3.741 123.070 119.300 0.049 0.000 2.366 39 C HA 0.849 5.307 4.460 -0.005 0.000 0.345 39 C C 0.948 175.919 174.990 -0.033 0.000 1.209 39 C CA -0.590 58.332 59.018 -0.160 0.000 2.050 39 C CB 1.173 28.605 27.740 -0.513 0.000 2.359 39 C HN 0.996 nan 8.230 nan 0.000 0.527 40 A N 1.940 124.744 122.820 -0.027 0.000 2.327 40 A HA 0.812 5.129 4.320 -0.005 0.000 0.283 40 A C -0.073 177.536 177.584 0.042 0.000 1.127 40 A CA -0.017 52.035 52.037 0.025 0.000 0.810 40 A CB 0.381 19.402 19.000 0.035 0.000 1.066 40 A HN 1.466 nan 8.150 nan 0.000 0.492 41 A N 0.909 123.788 122.820 0.099 0.000 2.587 41 A HA 0.647 4.965 4.320 -0.005 0.000 0.293 41 A C -1.206 176.516 177.584 0.231 0.000 1.087 41 A CA -0.491 51.647 52.037 0.168 0.000 0.692 41 A CB 0.793 19.907 19.000 0.191 0.000 1.291 41 A HN 1.315 nan 8.150 nan 0.000 0.407 42 F N 1.762 121.784 119.950 0.120 0.000 2.411 42 F HA 0.428 4.952 4.527 -0.005 0.000 0.355 42 F C 0.048 175.913 175.800 0.109 0.000 1.117 42 F CA -0.294 57.763 58.000 0.094 0.000 1.139 42 F CB 0.873 39.903 39.000 0.050 0.000 1.120 42 F HN 0.544 nan 8.300 nan 0.000 0.493 43 D N 4.486 124.640 120.400 -0.409 0.000 2.393 43 D HA 0.039 4.676 4.640 -0.005 0.000 0.232 43 D C 1.284 177.297 176.300 -0.479 0.000 1.192 43 D CA 0.107 53.916 54.000 -0.318 0.000 0.882 43 D CB 1.098 41.798 40.800 -0.165 0.000 1.038 43 D HN 0.717 nan 8.370 nan 0.000 0.499 44 T N 0.966 115.395 114.554 -0.208 0.000 3.051 44 T HA -0.130 4.218 4.350 -0.005 0.000 0.269 44 T C 1.630 176.273 174.700 -0.095 0.000 1.127 44 T CA 0.753 62.842 62.100 -0.018 0.000 1.107 44 T CB 0.121 69.037 68.868 0.082 0.000 0.898 44 T HN 0.293 nan 8.240 nan 0.000 0.517 45 K N 1.273 121.565 120.400 -0.179 0.000 2.167 45 K HA -0.025 4.292 4.320 -0.005 0.000 0.203 45 K C 2.169 178.707 176.600 -0.104 0.000 1.052 45 K CA 1.490 57.696 56.287 -0.135 0.000 0.956 45 K CB 0.089 32.493 32.500 -0.160 0.000 0.735 45 K HN 0.598 nan 8.250 nan 0.000 0.451 46 T N -5.603 108.866 114.554 -0.142 0.000 2.958 46 T HA 0.246 4.593 4.350 -0.005 0.000 0.256 46 T C 1.181 175.804 174.700 -0.127 0.000 0.983 46 T CA 0.341 62.379 62.100 -0.104 0.000 0.924 46 T CB 0.945 69.766 68.868 -0.079 0.000 1.136 46 T HN 0.218 nan 8.240 nan 0.000 0.506 47 G N 1.699 110.341 108.800 -0.263 0.000 2.159 47 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.256 47 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.256 47 G C -0.156 174.521 174.900 -0.371 0.000 0.977 47 G CA 0.238 45.165 45.100 -0.289 0.000 0.652 47 G HN 0.673 nan 8.290 nan 0.000 0.531 48 L N 0.093 121.100 121.223 -0.359 0.000 2.325 48 L HA 0.629 4.967 4.340 -0.005 0.000 0.279 48 L C 1.137 177.855 176.870 -0.253 0.000 1.054 48 L CA -1.100 53.624 54.840 -0.193 0.000 0.804 48 L CB 1.078 43.110 42.059 -0.046 0.000 1.200 48 L HN 0.034 nan 8.230 nan 0.000 0.436 49 R N 1.379 121.837 120.500 -0.071 0.000 2.490 49 R HA 0.513 4.851 4.340 -0.005 0.000 0.280 49 R C -0.539 175.792 176.300 0.051 0.000 1.077 49 R CA -0.342 55.769 56.100 0.019 0.000 1.065 49 R CB 1.323 31.683 30.300 0.099 0.000 1.003 49 R HN 0.555 nan 8.270 nan 0.000 0.470 50 V N -1.288 118.669 119.914 0.071 0.000 3.141 50 V HA 0.875 4.992 4.120 -0.005 0.000 0.312 50 V C -0.698 175.432 176.094 0.060 0.000 1.157 50 V CA -1.270 61.069 62.300 0.066 0.000 1.041 50 V CB 1.970 33.835 31.823 0.070 0.000 1.071 50 V HN 0.801 nan 8.190 nan 0.000 0.441 51 A N 1.152 123.995 122.820 0.038 0.000 2.292 51 A HA 0.826 5.143 4.320 -0.005 0.000 0.319 51 A C -0.584 177.013 177.584 0.023 0.000 1.206 51 A CA -0.608 51.452 52.037 0.039 0.000 0.835 51 A CB 1.148 20.173 19.000 0.042 0.000 1.164 51 A HN 1.382 nan 8.150 nan 0.000 0.505 52 V N 3.310 123.270 119.914 0.076 0.000 2.350 52 V HA 0.374 4.491 4.120 -0.005 0.000 0.285 52 V C 0.066 176.334 176.094 0.289 0.000 1.014 52 V CA -0.587 61.797 62.300 0.139 0.000 0.831 52 V CB 1.288 33.239 31.823 0.214 0.000 1.000 52 V HN 0.898 nan 8.190 nan 0.000 0.433 53 K N 4.618 125.102 120.400 0.141 0.000 2.293 53 K HA 0.420 4.737 4.320 -0.005 0.000 0.267 53 K C -0.218 176.320 176.600 -0.103 0.000 1.010 53 K CA -0.681 55.665 56.287 0.098 0.000 0.875 53 K CB 1.044 33.544 32.500 0.001 0.000 1.106 53 K HN 0.604 nan 8.250 nan 0.000 0.450 54 K N 5.519 125.746 120.400 -0.288 0.000 2.310 54 K HA 0.100 4.418 4.320 -0.005 0.000 0.290 54 K C -0.493 175.792 176.600 -0.525 0.000 1.077 54 K CA -0.648 55.163 56.287 -0.794 0.000 0.922 54 K CB 0.390 32.074 32.500 -1.360 0.000 1.057 54 K HN 0.445 nan 8.250 nan 0.000 0.479 55 L N 3.412 124.323 121.223 -0.520 0.000 2.456 55 L HA 0.031 4.369 4.340 -0.005 0.000 0.272 55 L C 0.299 176.963 176.870 -0.343 0.000 1.189 55 L CA 0.571 55.197 54.840 -0.358 0.000 0.846 55 L CB 1.085 42.921 42.059 -0.372 0.000 1.111 55 L HN 0.640 nan 8.230 nan 0.000 0.475 56 S N 3.344 118.921 115.700 -0.206 0.000 2.438 56 S HA 0.530 4.997 4.470 -0.005 0.000 0.293 56 S C 0.308 174.850 174.600 -0.097 0.000 1.141 56 S CA -0.863 57.243 58.200 -0.156 0.000 1.080 56 S CB 0.618 63.768 63.200 -0.083 0.000 0.978 56 S HN 0.564 nan 8.310 nan 0.000 0.479 57 R N 1.032 121.449 120.500 -0.139 0.000 3.264 57 R HA -0.101 4.236 4.340 -0.005 0.000 0.251 57 R C -1.874 174.376 176.300 -0.083 0.000 0.971 57 R CA 0.564 56.603 56.100 -0.102 0.000 0.658 57 R CB -1.717 28.537 30.300 -0.077 0.000 1.095 57 R HN 0.634 nan 8.270 nan 0.000 0.443 58 P HA -0.175 nan 4.420 nan 0.000 0.218 58 P C 0.376 177.228 177.300 -0.746 0.000 1.146 58 P CA 1.496 64.193 63.100 -0.672 0.000 0.813 58 P CB 0.072 31.073 31.700 -1.165 0.000 0.778 59 F N -0.869 119.059 119.950 -0.036 0.000 2.850 59 F HA 0.342 4.866 4.527 -0.005 0.000 0.329 59 F C 2.130 177.905 175.800 -0.042 0.000 1.182 59 F CA -0.848 57.136 58.000 -0.026 0.000 1.270 59 F CB -0.699 38.252 39.000 -0.081 0.000 0.979 59 F HN -0.135 nan 8.300 nan 0.000 0.506 60 Q N 1.214 121.015 119.800 0.001 0.000 2.181 60 Q HA -0.108 4.229 4.340 -0.005 0.000 0.205 60 Q C 0.422 176.368 176.000 -0.089 0.000 0.980 60 Q CA 1.562 57.274 55.803 -0.152 0.000 0.862 60 Q CB 0.343 28.759 28.738 -0.535 0.000 0.905 60 Q HN 0.489 nan 8.270 nan 0.000 0.429 61 S N -2.975 112.722 115.700 -0.004 0.000 2.636 61 S HA 0.251 4.718 4.470 -0.005 0.000 0.268 61 S C 0.588 175.265 174.600 0.128 0.000 1.159 61 S CA -0.768 57.457 58.200 0.043 0.000 0.815 61 S CB -0.149 63.048 63.200 -0.004 0.000 1.130 61 S HN 0.189 nan 8.310 nan 0.000 0.471 62 I N 0.846 121.494 120.570 0.131 0.000 2.315 62 I HA -0.190 3.977 4.170 -0.005 0.000 0.251 62 I C 1.592 177.749 176.117 0.067 0.000 1.125 62 I CA 1.333 62.737 61.300 0.173 0.000 1.392 62 I CB -0.326 37.782 38.000 0.180 0.000 1.065 62 I HN 0.573 nan 8.210 nan 0.000 0.424 63 I N -0.367 120.247 120.570 0.073 0.000 2.333 63 I HA -0.215 3.952 4.170 -0.005 0.000 0.246 63 I C 2.459 178.600 176.117 0.039 0.000 1.106 63 I CA 1.635 62.961 61.300 0.042 0.000 1.411 63 I CB -1.537 36.516 38.000 0.088 0.000 1.082 63 I HN 0.222 nan 8.210 nan 0.000 0.420 64 H N 1.043 120.086 119.070 -0.044 0.000 2.357 64 H HA 0.036 4.589 4.556 -0.005 0.000 0.301 64 H C 2.258 177.532 175.328 -0.089 0.000 1.082 64 H CA 1.718 57.727 56.048 -0.066 0.000 1.342 64 H CB -0.038 29.690 29.762 -0.058 0.000 1.389 64 H HN 0.284 nan 8.280 nan 0.000 0.511 65 A N 0.611 123.508 122.820 0.129 0.000 1.873 65 A HA -0.161 4.156 4.320 -0.005 0.000 0.215 65 A C 2.207 179.779 177.584 -0.021 0.000 1.186 65 A CA 1.664 53.844 52.037 0.239 0.000 0.616 65 A CB -0.428 18.852 19.000 0.466 0.000 0.823 65 A HN 0.385 nan 8.150 nan 0.000 0.442 66 K N -0.250 119.861 120.400 -0.481 0.000 2.097 66 K HA -0.197 4.120 4.320 -0.005 0.000 0.206 66 K C 2.313 178.712 176.600 -0.334 0.000 1.049 66 K CA 1.565 57.295 56.287 -0.929 0.000 0.933 66 K CB -0.208 31.584 32.500 -1.180 0.000 0.717 66 K HN 0.451 nan 8.250 nan 0.000 0.442 67 R N 0.088 120.448 120.500 -0.233 0.000 2.073 67 R HA -0.120 4.218 4.340 -0.005 0.000 0.234 67 R C 1.900 178.081 176.300 -0.198 0.000 1.134 67 R CA 2.182 58.158 56.100 -0.207 0.000 0.952 67 R CB -0.518 29.625 30.300 -0.262 0.000 0.850 67 R HN 0.184 nan 8.270 nan 0.000 0.433 68 T N 0.193 114.641 114.554 -0.177 0.000 2.665 68 T HA -0.242 4.105 4.350 -0.005 0.000 0.268 68 T C 1.439 176.124 174.700 -0.025 0.000 1.035 68 T CA 1.849 63.856 62.100 -0.155 0.000 1.151 68 T CB -0.545 68.180 68.868 -0.237 0.000 0.862 68 T HN 0.435 nan 8.240 nan 0.000 0.438 69 Y N 1.956 122.211 120.300 -0.075 0.000 2.114 69 Y HA -0.147 4.400 4.550 -0.005 0.000 0.284 69 Y C 2.807 178.576 175.900 -0.218 0.000 1.143 69 Y CA 1.686 59.732 58.100 -0.090 0.000 1.135 69 Y CB -0.171 38.263 38.460 -0.043 0.000 0.980 69 Y HN -0.042 nan 8.280 nan 0.000 0.499 70 R N 0.663 121.060 120.500 -0.170 0.000 2.112 70 R HA -0.305 4.032 4.340 -0.005 0.000 0.242 70 R C 2.326 178.562 176.300 -0.106 0.000 1.137 70 R CA 2.379 58.449 56.100 -0.050 0.000 0.944 70 R CB -0.587 29.820 30.300 0.177 0.000 0.857 70 R HN 0.578 nan 8.270 nan 0.000 0.435 71 E N 0.221 120.330 120.200 -0.151 0.000 2.085 71 E HA -0.206 4.141 4.350 -0.005 0.000 0.194 71 E C 2.160 178.673 176.600 -0.144 0.000 0.994 71 E CA 1.196 57.497 56.400 -0.165 0.000 0.801 71 E CB -0.100 29.466 29.700 -0.223 0.000 0.743 71 E HN 0.429 nan 8.360 nan 0.000 0.453 72 L N 0.370 121.495 121.223 -0.162 0.000 2.056 72 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 72 L C 2.617 179.404 176.870 -0.137 0.000 1.078 72 L CA 0.880 55.638 54.840 -0.137 0.000 0.749 72 L CB -0.178 41.821 42.059 -0.100 0.000 0.901 72 L HN 0.150 nan 8.230 nan 0.000 0.433 73 R N -0.071 120.271 120.500 -0.263 0.000 2.073 73 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 73 R C 2.175 178.530 176.300 0.092 0.000 1.134 73 R CA 1.213 57.215 56.100 -0.164 0.000 0.952 73 R CB -0.916 29.133 30.300 -0.417 0.000 0.850 73 R HN 0.377 nan 8.270 nan 0.000 0.433 74 L N 0.578 121.823 121.223 0.037 0.000 1.989 74 L HA -0.195 4.142 4.340 -0.005 0.000 0.211 74 L C 2.523 179.395 176.870 0.003 0.000 1.071 74 L CA 1.333 56.148 54.840 -0.041 0.000 0.749 74 L CB -0.529 41.475 42.059 -0.091 0.000 0.890 74 L HN 0.108 nan 8.230 nan 0.000 0.431 75 L N -0.656 120.564 121.223 -0.006 0.000 2.141 75 L HA -0.205 4.132 4.340 -0.005 0.000 0.209 75 L C 2.552 179.471 176.870 0.083 0.000 1.094 75 L CA 1.231 56.080 54.840 0.015 0.000 0.763 75 L CB -0.457 41.582 42.059 -0.034 0.000 0.908 75 L HN 0.191 nan 8.230 nan 0.000 0.437 76 K N -1.087 119.381 120.400 0.113 0.000 2.148 76 K HA -0.210 4.107 4.320 -0.005 0.000 0.204 76 K C 2.074 178.804 176.600 0.216 0.000 1.050 76 K CA 1.239 57.647 56.287 0.201 0.000 0.942 76 K CB -0.197 32.432 32.500 0.214 0.000 0.724 76 K HN 0.263 nan 8.250 nan 0.000 0.446 77 H N 0.106 119.245 119.070 0.114 0.000 2.363 77 H HA 0.064 4.617 4.556 -0.004 0.000 0.301 77 H C 0.195 175.609 175.328 0.144 0.000 1.074 77 H CA 0.815 56.938 56.048 0.125 0.000 1.354 77 H CB 0.233 30.039 29.762 0.072 0.000 1.397 77 H HN -0.085 nan 8.280 nan 0.000 0.516 78 M N 2.010 121.707 119.600 0.162 0.000 2.435 78 M HA 0.066 4.544 4.480 -0.005 0.000 0.338 78 M C -0.594 175.752 176.300 0.078 0.000 1.628 78 M CA 0.774 56.181 55.300 0.178 0.000 1.215 78 M CB -0.309 32.365 32.600 0.124 0.000 1.905 78 M HN 0.159 nan 8.290 nan 0.000 0.457 79 K N 2.919 123.334 120.400 0.024 0.000 2.624 79 K HA 0.406 4.723 4.320 -0.005 0.000 0.200 79 K C -1.089 175.350 176.600 -0.267 0.000 1.036 79 K CA -0.316 55.929 56.287 -0.070 0.000 1.029 79 K CB 1.125 33.613 32.500 -0.020 0.000 1.317 79 K HN 0.641 nan 8.250 nan 0.000 0.555 80 H N -0.309 118.511 119.070 -0.416 0.000 3.123 80 H HA 0.069 4.623 4.556 -0.004 0.000 0.346 80 H C 0.163 175.326 175.328 -0.275 0.000 1.138 80 H CA -0.485 55.253 56.048 -0.518 0.000 1.273 80 H CB 1.351 30.468 29.762 -1.075 0.000 1.926 80 H HN 0.405 nan 8.280 nan 0.000 0.524 81 E N 2.343 122.353 120.200 -0.316 0.000 2.209 81 E HA -0.189 4.158 4.350 -0.005 0.000 0.196 81 E C 0.212 176.798 176.600 -0.024 0.000 0.993 81 E CA 1.390 57.700 56.400 -0.151 0.000 0.819 81 E CB -0.043 29.542 29.700 -0.191 0.000 0.745 81 E HN 0.557 nan 8.360 nan 0.000 0.477 82 N N 0.320 119.125 118.700 0.175 0.000 2.279 82 N HA 0.108 4.845 4.740 -0.005 0.000 0.226 82 N C -1.262 174.243 175.510 -0.009 0.000 1.126 82 N CA -0.134 52.950 53.050 0.056 0.000 0.846 82 N CB 1.211 39.697 38.487 -0.003 0.000 1.050 82 N HN -0.140 nan 8.380 nan 0.000 0.502 83 V N 1.164 121.081 119.914 0.006 0.000 2.623 83 V HA 0.266 4.383 4.120 -0.005 0.000 0.304 83 V C 0.064 176.164 176.094 0.010 0.000 1.054 83 V CA -1.131 61.156 62.300 -0.022 0.000 0.882 83 V CB 2.412 34.207 31.823 -0.047 0.000 1.002 83 V HN 0.177 nan 8.190 nan 0.000 0.424 84 I N 3.581 124.163 120.570 0.020 0.000 2.919 84 I HA 0.345 4.512 4.170 -0.005 0.000 0.303 84 I C 0.831 176.975 176.117 0.044 0.000 1.221 84 I CA 1.229 62.553 61.300 0.040 0.000 1.444 84 I CB 0.415 38.432 38.000 0.029 0.000 1.331 84 I HN 0.829 nan 8.210 nan 0.000 0.572 85 G N 7.184 116.023 108.800 0.064 0.000 2.949 85 G HA2 0.480 4.437 3.960 -0.005 0.000 0.285 85 G HA3 0.480 4.437 3.960 -0.005 0.000 0.285 85 G C -1.623 173.307 174.900 0.049 0.000 1.395 85 G CA -0.782 44.356 45.100 0.062 0.000 0.901 85 G HN 0.527 nan 8.290 nan 0.000 0.519 86 L N 1.021 122.287 121.223 0.073 0.000 2.296 86 L HA 0.370 4.707 4.340 -0.005 0.000 0.286 86 L C 0.271 177.207 176.870 0.110 0.000 1.023 86 L CA -0.661 54.199 54.840 0.034 0.000 0.812 86 L CB 1.727 43.795 42.059 0.014 0.000 1.223 86 L HN 0.420 nan 8.230 nan 0.000 0.421 87 L N 2.968 124.197 121.223 0.010 0.000 2.354 87 L HA 0.295 4.632 4.340 -0.005 0.000 0.212 87 L C 0.109 177.093 176.870 0.190 0.000 1.091 87 L CA 0.849 55.739 54.840 0.084 0.000 0.828 87 L CB -0.169 41.857 42.059 -0.056 0.000 0.973 87 L HN 0.567 nan 8.230 nan 0.000 0.461 88 D N -2.393 117.951 120.400 -0.094 0.000 2.720 88 D HA 0.396 5.033 4.640 -0.005 0.000 0.239 88 D C -1.659 174.372 176.300 -0.449 0.000 1.218 88 D CA -0.208 53.675 54.000 -0.196 0.000 0.748 88 D CB 2.004 42.929 40.800 0.209 0.000 1.387 88 D HN -0.285 nan 8.370 nan 0.000 0.438 89 V N 3.137 122.749 119.914 -0.504 0.000 2.808 89 V HA 0.943 5.060 4.120 -0.005 0.000 0.308 89 V C -1.594 174.490 176.094 -0.017 0.000 1.099 89 V CA -0.425 61.668 62.300 -0.345 0.000 0.920 89 V CB 1.266 32.841 31.823 -0.413 0.000 1.014 89 V HN 0.553 nan 8.190 nan 0.000 0.425 90 F N 2.296 122.292 119.950 0.077 0.000 2.745 90 F HA 0.926 5.450 4.527 -0.004 0.000 0.316 90 F C -0.725 175.275 175.800 0.334 0.000 1.155 90 F CA -0.524 57.593 58.000 0.195 0.000 0.937 90 F CB 1.700 40.844 39.000 0.240 0.000 1.361 90 F HN 0.621 nan 8.300 nan 0.000 0.472 91 T N 0.502 115.453 114.554 0.662 0.000 2.993 91 T HA 0.479 4.826 4.350 -0.005 0.000 0.312 91 T C -2.506 172.393 174.700 0.330 0.000 1.115 91 T CA -1.566 60.876 62.100 0.571 0.000 1.027 91 T CB 1.828 71.032 68.868 0.561 0.000 1.116 91 T HN 0.460 nan 8.240 nan 0.000 0.464 92 P HA 0.145 nan 4.420 nan 0.000 0.222 92 P C 0.429 177.600 177.300 -0.214 0.000 1.147 92 P CA 0.351 63.129 63.100 -0.538 0.000 0.790 92 P CB -0.245 31.275 31.700 -0.301 0.000 0.780 93 A N 0.637 123.504 122.820 0.079 0.000 2.565 93 A HA -0.051 4.266 4.320 -0.005 0.000 0.237 93 A C 1.525 179.191 177.584 0.137 0.000 1.053 93 A CA 0.358 52.492 52.037 0.161 0.000 0.755 93 A CB 0.066 19.297 19.000 0.384 0.000 0.980 93 A HN -0.031 nan 8.150 nan 0.000 0.506 94 R N 0.339 120.898 120.500 0.099 0.000 2.254 94 R HA 0.082 4.420 4.340 -0.005 0.000 0.195 94 R C 0.424 176.802 176.300 0.129 0.000 0.957 94 R CA 1.205 57.362 56.100 0.096 0.000 1.024 94 R CB -0.241 30.091 30.300 0.054 0.000 0.952 94 R HN 0.984 nan 8.270 nan 0.000 0.484 95 S N -2.093 113.672 115.700 0.108 0.000 2.643 95 S HA 0.210 4.678 4.470 -0.005 0.000 0.270 95 S C 0.567 175.008 174.600 -0.265 0.000 1.166 95 S CA -0.865 57.339 58.200 0.008 0.000 0.815 95 S CB 0.759 63.945 63.200 -0.024 0.000 1.139 95 S HN -0.005 nan 8.310 nan 0.000 0.472 96 L N 0.670 121.514 121.223 -0.632 0.000 2.131 96 L HA -0.053 4.285 4.340 -0.005 0.000 0.210 96 L C 2.041 178.738 176.870 -0.288 0.000 1.092 96 L CA 1.905 56.235 54.840 -0.850 0.000 0.759 96 L CB -0.702 40.927 42.059 -0.716 0.000 0.903 96 L HN 0.819 nan 8.230 nan 0.000 0.435 97 E N 0.324 120.418 120.200 -0.176 0.000 2.077 97 E HA -0.209 4.139 4.350 -0.005 0.000 0.193 97 E C 1.902 178.479 176.600 -0.038 0.000 0.989 97 E CA 1.235 57.581 56.400 -0.089 0.000 0.800 97 E CB -0.091 29.570 29.700 -0.065 0.000 0.746 97 E HN 0.526 nan 8.360 nan 0.000 0.452 98 E N -0.426 119.771 120.200 -0.005 0.000 2.478 98 E HA -0.022 4.326 4.350 -0.005 0.000 0.194 98 E C -0.179 176.488 176.600 0.111 0.000 1.045 98 E CA -0.352 56.073 56.400 0.042 0.000 0.868 98 E CB -0.015 29.716 29.700 0.052 0.000 0.885 98 E HN 0.131 nan 8.360 nan 0.000 0.505 99 F N 2.095 122.006 119.950 -0.065 0.000 2.557 99 F HA 0.013 4.537 4.527 -0.005 0.000 0.384 99 F C 0.885 176.732 175.800 0.080 0.000 1.057 99 F CA 0.216 58.228 58.000 0.020 0.000 1.169 99 F CB 0.236 39.206 39.000 -0.050 0.000 1.070 99 F HN -0.188 nan 8.300 nan 0.000 0.554 100 N N 2.681 121.274 118.700 -0.179 0.000 1.952 100 N HA 0.021 4.759 4.740 -0.005 0.000 0.231 100 N C -1.167 174.211 175.510 -0.220 0.000 1.378 100 N CA 0.127 53.064 53.050 -0.190 0.000 0.828 100 N CB 0.619 39.068 38.487 -0.063 0.000 1.097 100 N HN 0.535 nan 8.380 nan 0.000 0.476 101 D N 0.216 120.511 120.400 -0.175 0.000 2.527 101 D HA 0.434 5.071 4.640 -0.005 0.000 0.233 101 D C -0.764 175.462 176.300 -0.123 0.000 1.063 101 D CA -0.351 53.502 54.000 -0.244 0.000 0.880 101 D CB 3.366 44.042 40.800 -0.208 0.000 1.457 101 D HN -0.305 nan 8.370 nan 0.000 0.475 102 V N 1.936 121.653 119.914 -0.327 0.000 2.638 102 V HA 0.354 4.471 4.120 -0.005 0.000 0.306 102 V C -1.346 174.432 176.094 -0.526 0.000 1.052 102 V CA -0.693 61.497 62.300 -0.184 0.000 0.885 102 V CB 1.574 33.329 31.823 -0.114 0.000 0.999 102 V HN 0.421 nan 8.190 nan 0.000 0.424 103 Y N 4.537 124.529 120.300 -0.514 0.000 2.364 103 Y HA 0.708 5.256 4.550 -0.004 0.000 0.340 103 Y C -0.115 175.376 175.900 -0.681 0.000 0.975 103 Y CA -0.726 56.932 58.100 -0.736 0.000 1.089 103 Y CB 1.787 39.420 38.460 -1.379 0.000 1.192 103 Y HN 0.404 nan 8.280 nan 0.000 0.454 104 L N 4.049 125.091 121.223 -0.302 0.000 2.329 104 L HA 0.779 5.116 4.340 -0.005 0.000 0.279 104 L C -0.975 175.785 176.870 -0.184 0.000 1.014 104 L CA -1.162 53.526 54.840 -0.253 0.000 0.814 104 L CB 1.678 43.619 42.059 -0.196 0.000 1.257 104 L HN 0.308 nan 8.230 nan 0.000 0.424 105 V N 1.081 120.885 119.914 -0.184 0.000 2.487 105 V HA 0.687 4.804 4.120 -0.005 0.000 0.298 105 V C 0.044 176.072 176.094 -0.109 0.000 1.028 105 V CA -0.435 61.784 62.300 -0.134 0.000 0.860 105 V CB 1.728 33.464 31.823 -0.146 0.000 0.991 105 V HN 0.939 nan 8.190 nan 0.000 0.427 106 T N 0.039 114.543 114.554 -0.083 0.000 2.838 106 T HA 0.519 4.867 4.350 -0.005 0.000 0.292 106 T C -0.399 174.248 174.700 -0.088 0.000 1.113 106 T CA -0.831 61.216 62.100 -0.089 0.000 1.008 106 T CB 1.423 70.276 68.868 -0.025 0.000 1.259 106 T HN 0.559 nan 8.240 nan 0.000 0.520 107 H N 0.373 119.458 119.070 0.025 0.000 2.972 107 H HA 0.143 4.697 4.556 -0.005 0.000 0.343 107 H C -0.038 175.303 175.328 0.022 0.000 1.054 107 H CA -0.230 55.833 56.048 0.025 0.000 1.412 107 H CB 0.506 30.279 29.762 0.018 0.000 1.385 107 H HN 0.429 nan 8.280 nan 0.000 0.600 108 L N 4.587 125.905 121.223 0.157 0.000 2.369 108 L HA 0.071 4.408 4.340 -0.005 0.000 0.279 108 L C -0.267 176.657 176.870 0.090 0.000 1.108 108 L CA 0.241 55.140 54.840 0.099 0.000 0.852 108 L CB 0.084 42.193 42.059 0.084 0.000 1.169 108 L HN 0.440 nan 8.230 nan 0.000 0.452 109 M N 4.619 124.259 119.600 0.067 0.000 2.149 109 M HA 0.315 4.792 4.480 -0.005 0.000 0.342 109 M C 1.078 177.398 176.300 0.034 0.000 1.068 109 M CA -0.232 55.095 55.300 0.045 0.000 0.991 109 M CB 1.110 33.733 32.600 0.038 0.000 1.596 109 M HN 0.719 nan 8.290 nan 0.000 0.439 110 G N 2.368 111.184 108.800 0.028 0.000 2.539 110 G HA2 0.380 4.337 3.960 -0.005 0.000 0.215 110 G HA3 0.380 4.337 3.960 -0.005 0.000 0.215 110 G C 0.283 175.193 174.900 0.017 0.000 1.141 110 G CA 0.438 45.553 45.100 0.025 0.000 0.806 110 G HN 0.737 nan 8.290 nan 0.000 0.533 111 A N 0.287 123.113 122.820 0.010 0.000 2.572 111 A HA 0.606 4.923 4.320 -0.005 0.000 0.295 111 A C -1.428 176.153 177.584 -0.006 0.000 1.072 111 A CA -0.496 51.543 52.037 0.003 0.000 0.691 111 A CB 1.456 20.457 19.000 0.002 0.000 1.291 111 A HN 0.199 nan 8.150 nan 0.000 0.404 112 D N 0.302 120.696 120.400 -0.009 0.000 2.387 112 D HA 0.373 5.010 4.640 -0.005 0.000 0.255 112 D C 0.997 177.279 176.300 -0.030 0.000 1.081 112 D CA -0.791 53.196 54.000 -0.022 0.000 0.994 112 D CB 0.545 41.333 40.800 -0.021 0.000 1.127 112 D HN 0.291 nan 8.370 nan 0.000 0.513 113 L N 0.039 121.233 121.223 -0.047 0.000 2.129 113 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 113 L C 1.855 178.706 176.870 -0.031 0.000 1.087 113 L CA 1.421 56.231 54.840 -0.051 0.000 0.757 113 L CB -0.386 41.629 42.059 -0.073 0.000 0.896 113 L HN 0.571 nan 8.230 nan 0.000 0.434 114 N N -0.013 118.674 118.700 -0.021 0.000 2.106 114 N HA -0.208 4.529 4.740 -0.005 0.000 0.188 114 N C 1.343 176.857 175.510 0.007 0.000 1.029 114 N CA 1.299 54.352 53.050 0.006 0.000 0.848 114 N CB 0.001 38.501 38.487 0.021 0.000 1.007 114 N HN 0.419 nan 8.380 nan 0.000 0.423 115 N N 0.193 118.893 118.700 0.001 0.000 2.493 115 N HA -0.146 4.591 4.740 -0.005 0.000 0.191 115 N C 1.014 176.520 175.510 -0.007 0.000 1.041 115 N CA 0.542 53.593 53.050 0.001 0.000 0.904 115 N CB 0.155 38.642 38.487 0.000 0.000 0.948 115 N HN 0.347 nan 8.380 nan 0.000 0.446 116 I N -0.590 119.970 120.570 -0.016 0.000 3.025 116 I HA -0.041 4.126 4.170 -0.005 0.000 0.236 116 I C 2.201 178.302 176.117 -0.027 0.000 1.063 116 I CA 0.520 61.802 61.300 -0.031 0.000 1.476 116 I CB -1.283 36.688 38.000 -0.049 0.000 1.331 116 I HN -0.113 nan 8.210 nan 0.000 0.457 117 V N 2.752 122.655 119.914 -0.020 0.000 2.311 117 V HA -0.364 3.754 4.120 -0.005 0.000 0.256 117 V C 2.668 178.762 176.094 -0.000 0.000 1.077 117 V CA 2.998 65.294 62.300 -0.008 0.000 1.067 117 V CB -1.208 30.620 31.823 0.009 0.000 0.659 117 V HN 0.561 nan 8.190 nan 0.000 0.451 118 K N 1.290 121.695 120.400 0.007 0.000 2.076 118 K HA -0.076 4.242 4.320 -0.005 0.000 0.204 118 K C 1.510 178.114 176.600 0.005 0.000 1.051 118 K CA 1.460 57.755 56.287 0.012 0.000 0.949 118 K CB -1.026 31.489 32.500 0.024 0.000 0.726 118 K HN 0.631 nan 8.250 nan 0.000 0.443 119 C N 0.991 120.291 119.300 -0.000 0.000 2.565 119 C HA 0.578 5.036 4.460 -0.005 0.000 0.451 119 C C -0.654 174.329 174.990 -0.012 0.000 1.301 119 C CA -0.581 58.435 59.018 -0.003 0.000 1.638 119 C CB -1.930 25.810 27.740 0.000 0.000 2.236 119 C HN 0.496 nan 8.230 nan 0.000 0.603 120 Q N 0.142 119.935 119.800 -0.013 0.000 3.077 120 Q HA 0.353 4.690 4.340 -0.005 0.000 0.317 120 Q C -1.841 174.154 176.000 -0.009 0.000 0.864 120 Q CA -0.646 55.146 55.803 -0.018 0.000 0.808 120 Q CB 0.966 29.674 28.738 -0.049 0.000 1.532 120 Q HN 0.282 nan 8.270 nan 0.000 0.474 121 K N 1.439 121.838 120.400 -0.001 0.000 2.502 121 K HA 0.490 4.808 4.320 -0.005 0.000 0.254 121 K C -1.646 174.972 176.600 0.031 0.000 0.947 121 K CA -0.232 56.063 56.287 0.013 0.000 0.834 121 K CB 0.827 33.340 32.500 0.021 0.000 1.112 121 K HN 0.509 nan 8.250 nan 0.000 0.427 122 L N 3.727 124.970 121.223 0.034 0.000 2.410 122 L HA 0.232 4.569 4.340 -0.005 0.000 0.273 122 L C 0.453 177.420 176.870 0.162 0.000 1.152 122 L CA -0.285 54.602 54.840 0.079 0.000 0.855 122 L CB 0.920 43.017 42.059 0.062 0.000 1.129 122 L HN 0.662 nan 8.230 nan 0.000 0.463 123 T N 1.260 115.990 114.554 0.292 0.000 2.855 123 T HA -0.098 4.249 4.350 -0.005 0.000 0.322 123 T C 0.998 175.809 174.700 0.184 0.000 1.088 123 T CA -0.164 62.062 62.100 0.211 0.000 1.104 123 T CB 0.780 69.743 68.868 0.157 0.000 0.996 123 T HN 0.692 nan 8.240 nan 0.000 0.549 124 D N 0.646 121.124 120.400 0.130 0.000 2.149 124 D HA -0.134 4.504 4.640 -0.005 0.000 0.198 124 D C 1.765 178.139 176.300 0.124 0.000 0.990 124 D CA 1.479 55.569 54.000 0.150 0.000 0.839 124 D CB -0.101 40.778 40.800 0.131 0.000 0.948 124 D HN 0.716 nan 8.370 nan 0.000 0.460 125 D N -1.553 118.881 120.400 0.056 0.000 2.178 125 D HA -0.182 4.455 4.640 -0.005 0.000 0.202 125 D C 1.864 178.206 176.300 0.071 0.000 0.974 125 D CA 0.996 55.017 54.000 0.035 0.000 0.841 125 D CB -0.009 40.771 40.800 -0.033 0.000 0.953 125 D HN 0.289 nan 8.370 nan 0.000 0.478 126 H N -0.317 118.831 119.070 0.129 0.000 2.321 126 H HA -0.076 4.478 4.556 -0.005 0.000 0.300 126 H C 2.360 177.768 175.328 0.134 0.000 1.087 126 H CA 1.394 57.530 56.048 0.146 0.000 1.319 126 H CB -0.434 29.393 29.762 0.109 0.000 1.379 126 H HN 0.136 nan 8.280 nan 0.000 0.501 127 V N 1.911 121.984 119.914 0.264 0.000 2.332 127 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 127 V C 2.522 178.773 176.094 0.261 0.000 1.055 127 V CA 2.138 64.576 62.300 0.229 0.000 1.038 127 V CB -0.606 31.355 31.823 0.229 0.000 0.651 127 V HN 0.534 nan 8.190 nan 0.000 0.450 128 Q N -0.687 119.219 119.800 0.177 0.000 2.096 128 Q HA -0.241 4.096 4.340 -0.005 0.000 0.204 128 Q C 2.211 178.243 176.000 0.054 0.000 0.982 128 Q CA 2.013 57.862 55.803 0.076 0.000 0.850 128 Q CB -0.518 28.065 28.738 -0.258 0.000 0.901 128 Q HN 0.582 nan 8.270 nan 0.000 0.422 129 F N 1.666 121.431 119.950 -0.308 0.000 2.128 129 F HA -0.069 4.455 4.527 -0.004 0.000 0.295 129 F C 1.687 177.409 175.800 -0.130 0.000 1.100 129 F CA 0.633 58.340 58.000 -0.489 0.000 1.260 129 F CB -0.285 38.543 39.000 -0.286 0.000 1.009 129 F HN -0.048 nan 8.300 nan 0.000 0.476 130 L N 0.481 121.644 121.223 -0.099 0.000 1.989 130 L HA -0.252 4.085 4.340 -0.005 0.000 0.211 130 L C 2.497 179.283 176.870 -0.141 0.000 1.071 130 L CA 1.481 56.216 54.840 -0.176 0.000 0.749 130 L CB -1.425 40.609 42.059 -0.041 0.000 0.890 130 L HN 0.111 nan 8.230 nan 0.000 0.431 131 I N -1.755 118.835 120.570 0.033 0.000 2.315 131 I HA -0.308 3.859 4.170 -0.005 0.000 0.248 131 I C 2.514 178.532 176.117 -0.165 0.000 1.117 131 I CA 1.244 62.577 61.300 0.055 0.000 1.404 131 I CB -1.277 36.911 38.000 0.312 0.000 1.071 131 I HN 0.310 nan 8.210 nan 0.000 0.419 132 Y N 2.286 122.358 120.300 -0.381 0.000 2.128 132 Y HA -0.289 4.258 4.550 -0.004 0.000 0.284 132 Y C 2.741 178.379 175.900 -0.436 0.000 1.154 132 Y CA 1.935 59.581 58.100 -0.757 0.000 1.149 132 Y CB -0.407 37.731 38.460 -0.537 0.000 0.976 132 Y HN 0.212 nan 8.280 nan 0.000 0.505 133 Q N 0.049 119.589 119.800 -0.434 0.000 2.050 133 Q HA -0.192 4.145 4.340 -0.005 0.000 0.202 133 Q C 2.361 178.129 176.000 -0.386 0.000 0.980 133 Q CA 2.208 57.739 55.803 -0.453 0.000 0.840 133 Q CB -0.278 28.177 28.738 -0.473 0.000 0.898 133 Q HN 0.580 nan 8.270 nan 0.000 0.424 134 I N 0.565 120.941 120.570 -0.324 0.000 2.118 134 I HA -0.334 3.833 4.170 -0.005 0.000 0.241 134 I C 2.090 178.028 176.117 -0.299 0.000 1.070 134 I CA 1.343 62.482 61.300 -0.269 0.000 1.327 134 I CB -0.245 37.631 38.000 -0.208 0.000 1.034 134 I HN 0.199 nan 8.210 nan 0.000 0.405 135 L N -0.261 120.751 121.223 -0.351 0.000 2.313 135 L HA -0.094 4.243 4.340 -0.005 0.000 0.214 135 L C 2.647 179.308 176.870 -0.348 0.000 1.119 135 L CA 0.718 55.361 54.840 -0.327 0.000 0.809 135 L CB -0.471 41.389 42.059 -0.331 0.000 0.933 135 L HN 0.157 nan 8.230 nan 0.000 0.449 136 R N 0.300 120.520 120.500 -0.467 0.000 2.075 136 R HA -0.115 4.222 4.340 -0.005 0.000 0.232 136 R C 2.262 178.431 176.300 -0.217 0.000 1.126 136 R CA 1.432 57.324 56.100 -0.345 0.000 0.963 136 R CB -0.396 29.615 30.300 -0.482 0.000 0.858 136 R HN 0.377 nan 8.270 nan 0.000 0.435 137 G N 0.772 109.400 108.800 -0.287 0.000 2.408 137 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.217 137 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.217 137 G C 1.248 175.950 174.900 -0.330 0.000 1.150 137 G CA 0.265 45.085 45.100 -0.466 0.000 0.776 137 G HN 0.257 nan 8.290 nan 0.000 0.542 138 L N 0.740 121.780 121.223 -0.306 0.000 2.093 138 L HA 0.161 4.498 4.340 -0.005 0.000 0.208 138 L C 2.593 179.238 176.870 -0.376 0.000 1.085 138 L CA 1.975 56.578 54.840 -0.396 0.000 0.755 138 L CB -0.510 41.297 42.059 -0.420 0.000 0.904 138 L HN 0.197 nan 8.230 nan 0.000 0.435 139 K N -1.471 118.802 120.400 -0.211 0.000 2.044 139 K HA -0.303 4.014 4.320 -0.005 0.000 0.210 139 K C 2.302 178.887 176.600 -0.025 0.000 1.049 139 K CA 2.213 58.459 56.287 -0.068 0.000 0.927 139 K CB -0.546 31.946 32.500 -0.012 0.000 0.713 139 K HN 0.421 nan 8.250 nan 0.000 0.443 140 Y N 1.329 121.507 120.300 -0.204 0.000 2.128 140 Y HA -0.264 4.284 4.550 -0.004 0.000 0.284 140 Y C 1.931 177.763 175.900 -0.113 0.000 1.154 140 Y CA 1.557 59.549 58.100 -0.180 0.000 1.149 140 Y CB -0.131 38.054 38.460 -0.459 0.000 0.976 140 Y HN 0.038 nan 8.280 nan 0.000 0.505 141 I N 0.408 120.911 120.570 -0.110 0.000 2.142 141 I HA -0.340 3.827 4.170 -0.005 0.000 0.240 141 I C 2.426 178.531 176.117 -0.019 0.000 1.078 141 I CA 1.841 63.083 61.300 -0.097 0.000 1.343 141 I CB -1.775 36.196 38.000 -0.048 0.000 1.046 141 I HN 0.428 nan 8.210 nan 0.000 0.405 142 H N 0.428 119.453 119.070 -0.075 0.000 2.387 142 H HA -0.125 4.429 4.556 -0.004 0.000 0.299 142 H C 2.367 177.657 175.328 -0.062 0.000 1.099 142 H CA 1.417 57.437 56.048 -0.047 0.000 1.315 142 H CB 0.119 29.870 29.762 -0.019 0.000 1.380 142 H HN 0.393 nan 8.280 nan 0.000 0.513 143 S N 0.517 116.230 115.700 0.022 0.000 2.474 143 S HA -0.006 4.461 4.470 -0.005 0.000 0.235 143 S C 2.045 176.612 174.600 -0.055 0.000 0.997 143 S CA 0.541 58.727 58.200 -0.022 0.000 0.949 143 S CB 0.062 63.237 63.200 -0.041 0.000 0.766 143 S HN 0.421 nan 8.310 nan 0.000 0.517 144 A N 0.913 123.673 122.820 -0.101 0.000 2.251 144 A HA 0.278 4.595 4.320 -0.005 0.000 0.209 144 A C 0.955 178.556 177.584 0.028 0.000 1.187 144 A CA 0.611 52.624 52.037 -0.040 0.000 0.823 144 A CB -0.640 18.293 19.000 -0.113 0.000 0.846 144 A HN 0.489 nan 8.150 nan 0.000 0.486 145 D N -1.845 118.568 120.400 0.022 0.000 3.041 145 D HA -0.146 4.492 4.640 -0.005 0.000 0.220 145 D C -0.382 175.941 176.300 0.039 0.000 1.157 145 D CA 0.792 54.809 54.000 0.027 0.000 0.876 145 D CB -1.771 39.047 40.800 0.030 0.000 1.107 145 D HN 0.513 nan 8.370 nan 0.000 0.422 146 I N 0.821 121.415 120.570 0.039 0.000 2.385 146 I HA 0.345 4.512 4.170 -0.005 0.000 0.294 146 I C 0.896 177.070 176.117 0.095 0.000 0.988 146 I CA -0.813 60.510 61.300 0.038 0.000 1.265 146 I CB 1.286 39.262 38.000 -0.040 0.000 1.388 146 I HN -0.052 nan 8.210 nan 0.000 0.480 147 I N 4.975 125.586 120.570 0.068 0.000 2.336 147 I HA 0.155 4.323 4.170 -0.005 0.000 0.292 147 I C 0.991 177.179 176.117 0.118 0.000 0.991 147 I CA -0.311 61.057 61.300 0.114 0.000 1.227 147 I CB 1.410 39.452 38.000 0.070 0.000 1.366 147 I HN 0.672 nan 8.210 nan 0.000 0.466 148 H N 6.134 125.272 119.070 0.113 0.000 2.276 148 H HA 0.017 4.570 4.556 -0.005 0.000 0.301 148 H C 1.339 176.690 175.328 0.039 0.000 1.073 148 H CA 2.021 58.099 56.048 0.051 0.000 1.311 148 H CB 0.294 30.070 29.762 0.023 0.000 1.379 148 H HN 0.617 nan 8.280 nan 0.000 0.494 149 R N -1.711 118.950 120.500 0.268 0.000 3.405 149 R HA -0.175 4.163 4.340 -0.005 0.000 0.458 149 R C -0.606 175.810 176.300 0.194 0.000 0.589 149 R CA 1.214 57.405 56.100 0.153 0.000 1.480 149 R CB -1.506 28.832 30.300 0.063 0.000 2.107 149 R HN 0.466 nan 8.270 nan 0.000 0.379 150 D N 0.474 121.126 120.400 0.420 0.000 2.992 150 D HA 0.241 4.878 4.640 -0.005 0.000 0.372 150 D C -0.720 175.687 176.300 0.179 0.000 1.374 150 D CA -0.143 54.020 54.000 0.271 0.000 0.769 150 D CB 0.340 41.246 40.800 0.177 0.000 1.215 150 D HN 0.098 nan 8.370 nan 0.000 0.473 151 L N 2.214 123.432 121.223 -0.009 0.000 2.433 151 L HA 0.261 4.598 4.340 -0.005 0.000 0.275 151 L C 0.412 177.168 176.870 -0.189 0.000 1.128 151 L CA 0.433 55.106 54.840 -0.279 0.000 0.875 151 L CB 0.218 42.105 42.059 -0.287 0.000 1.171 151 L HN 0.158 nan 8.230 nan 0.000 0.463 152 K N 2.726 122.944 120.400 -0.303 0.000 2.579 152 K HA 0.450 4.767 4.320 -0.005 0.000 0.284 152 K C -2.755 173.599 176.600 -0.411 0.000 0.990 152 K CA -1.522 54.409 56.287 -0.594 0.000 0.880 152 K CB 1.329 33.503 32.500 -0.544 0.000 1.488 152 K HN -0.138 nan 8.250 nan 0.000 0.425 153 P HA -0.210 nan 4.420 nan 0.000 0.217 153 P C 0.919 178.144 177.300 -0.125 0.000 1.148 153 P CA 1.751 64.727 63.100 -0.207 0.000 0.828 153 P CB 0.088 31.710 31.700 -0.130 0.000 0.783 154 S N -2.121 113.514 115.700 -0.110 0.000 2.489 154 S HA -0.004 4.463 4.470 -0.005 0.000 0.228 154 S C 1.430 176.001 174.600 -0.047 0.000 0.995 154 S CA 0.600 58.767 58.200 -0.054 0.000 0.934 154 S CB -0.857 62.326 63.200 -0.028 0.000 0.771 154 S HN 0.091 nan 8.310 nan 0.000 0.522 155 N N 1.403 120.060 118.700 -0.073 0.000 2.313 155 N HA 0.333 5.070 4.740 -0.005 0.000 0.207 155 N C -0.752 174.713 175.510 -0.074 0.000 1.141 155 N CA 0.187 53.210 53.050 -0.044 0.000 0.830 155 N CB 0.116 38.602 38.487 -0.001 0.000 1.008 155 N HN 0.481 nan 8.380 nan 0.000 0.481 156 L N 0.497 121.667 121.223 -0.089 0.000 2.376 156 L HA 0.584 4.921 4.340 -0.005 0.000 0.275 156 L C -0.274 176.556 176.870 -0.067 0.000 0.987 156 L CA -0.953 53.829 54.840 -0.096 0.000 0.828 156 L CB 1.873 43.856 42.059 -0.128 0.000 1.249 156 L HN -0.131 nan 8.230 nan 0.000 0.409 157 A N 3.941 126.729 122.820 -0.054 0.000 2.301 157 A HA 0.743 5.060 4.320 -0.005 0.000 0.298 157 A C -0.440 177.114 177.584 -0.050 0.000 1.185 157 A CA -0.359 51.656 52.037 -0.037 0.000 0.830 157 A CB 0.895 19.884 19.000 -0.017 0.000 1.112 157 A HN 0.428 nan 8.150 nan 0.000 0.508 158 V N 4.148 124.039 119.914 -0.038 0.000 2.525 158 V HA 0.298 4.415 4.120 -0.005 0.000 0.299 158 V C -0.369 175.717 176.094 -0.014 0.000 1.034 158 V CA -1.035 61.242 62.300 -0.039 0.000 0.863 158 V CB 1.594 33.389 31.823 -0.047 0.000 0.999 158 V HN 1.082 nan 8.190 nan 0.000 0.423 159 N N 3.006 121.704 118.700 -0.003 0.000 2.413 159 N HA 0.197 4.934 4.740 -0.005 0.000 0.266 159 N C 0.957 176.485 175.510 0.031 0.000 1.238 159 N CA -0.383 52.676 53.050 0.014 0.000 0.972 159 N CB 0.411 38.906 38.487 0.013 0.000 1.210 159 N HN 0.751 nan 8.380 nan 0.000 0.547 160 E N -1.689 118.531 120.200 0.034 0.000 2.209 160 E HA -0.266 4.081 4.350 -0.005 0.000 0.196 160 E C 0.016 176.656 176.600 0.066 0.000 0.993 160 E CA 1.448 57.873 56.400 0.041 0.000 0.819 160 E CB -0.283 29.438 29.700 0.035 0.000 0.745 160 E HN 0.635 nan 8.360 nan 0.000 0.477 161 D N -0.169 120.278 120.400 0.077 0.000 2.352 161 D HA 0.029 4.667 4.640 -0.005 0.000 0.232 161 D C -0.219 176.205 176.300 0.206 0.000 1.055 161 D CA -0.018 54.051 54.000 0.117 0.000 0.891 161 D CB -0.273 40.585 40.800 0.097 0.000 0.897 161 D HN 0.255 nan 8.370 nan 0.000 0.529 162 C N 0.976 120.379 119.300 0.171 0.000 4.331 162 C HA -0.199 4.258 4.460 -0.005 0.000 0.293 162 C C 0.228 175.322 174.990 0.173 0.000 1.436 162 C CA 0.036 59.174 59.018 0.201 0.000 1.993 162 C CB -2.266 25.644 27.740 0.284 0.000 1.266 162 C HN 0.386 nan 8.230 nan 0.000 0.795 163 E N -0.378 119.894 120.200 0.120 0.000 2.313 163 E HA 0.537 4.884 4.350 -0.005 0.000 0.276 163 E C -0.078 176.455 176.600 -0.111 0.000 1.031 163 E CA -0.168 56.223 56.400 -0.015 0.000 0.857 163 E CB 1.226 30.959 29.700 0.055 0.000 1.040 163 E HN 0.577 nan 8.360 nan 0.000 0.408 164 L N 2.667 123.774 121.223 -0.194 0.000 2.386 164 L HA 0.468 4.805 4.340 -0.005 0.000 0.271 164 L C -1.401 175.389 176.870 -0.133 0.000 0.993 164 L CA -0.593 54.144 54.840 -0.173 0.000 0.819 164 L CB 1.116 43.029 42.059 -0.244 0.000 1.294 164 L HN 0.477 nan 8.230 nan 0.000 0.414 165 K N 5.006 125.349 120.400 -0.096 0.000 2.422 165 K HA 0.543 4.860 4.320 -0.005 0.000 0.251 165 K C -1.193 175.364 176.600 -0.072 0.000 0.933 165 K CA -0.822 55.421 56.287 -0.074 0.000 0.798 165 K CB 2.517 34.995 32.500 -0.036 0.000 1.238 165 K HN 0.451 nan 8.250 nan 0.000 0.428 166 I N 3.570 124.095 120.570 -0.074 0.000 2.496 166 I HA 0.092 4.259 4.170 -0.005 0.000 0.285 166 I C -0.158 175.962 176.117 0.006 0.000 1.080 166 I CA -0.655 60.606 61.300 -0.065 0.000 1.404 166 I CB 0.241 38.189 38.000 -0.087 0.000 1.403 166 I HN 0.444 nan 8.210 nan 0.000 0.539 167 L N 3.163 124.407 121.223 0.035 0.000 2.313 167 L HA 0.581 4.918 4.340 -0.005 0.000 0.268 167 L C 0.707 177.661 176.870 0.141 0.000 1.010 167 L CA -0.755 54.123 54.840 0.062 0.000 0.814 167 L CB 0.524 42.601 42.059 0.031 0.000 1.304 167 L HN 0.491 nan 8.230 nan 0.000 0.441 168 D N -1.117 119.311 120.400 0.046 0.000 2.144 168 D HA -0.079 4.558 4.640 -0.005 0.000 0.199 168 D C 0.550 176.855 176.300 0.009 0.000 0.984 168 D CA 1.213 55.194 54.000 -0.033 0.000 0.834 168 D CB 0.063 40.800 40.800 -0.105 0.000 0.955 168 D HN 0.411 nan 8.370 nan 0.000 0.465 169 R N 0.001 120.520 120.500 0.032 0.000 2.604 169 R HA 0.491 4.829 4.340 -0.005 0.000 0.270 169 R C -0.149 176.184 176.300 0.054 0.000 1.052 169 R CA -0.328 55.808 56.100 0.060 0.000 0.902 169 R CB 2.003 32.356 30.300 0.087 0.000 1.233 169 R HN 0.153 nan 8.270 nan 0.000 0.455 170 G N 2.967 111.798 108.800 0.051 0.000 2.720 170 G HA2 0.127 4.084 3.960 -0.005 0.000 0.237 170 G HA3 0.127 4.084 3.960 -0.005 0.000 0.237 170 G C 0.583 175.500 174.900 0.029 0.000 1.239 170 G CA -0.408 44.709 45.100 0.028 0.000 0.847 170 G HN 0.466 nan 8.290 nan 0.000 0.593 185 T N 1.687 116.194 114.554 -0.079 0.000 2.635 185 T HA -0.232 4.116 4.350 -0.005 0.000 0.267 185 T C 2.188 176.959 174.700 0.120 0.000 1.040 185 T CA 2.336 64.492 62.100 0.094 0.000 1.156 185 T CB -0.344 68.550 68.868 0.044 0.000 0.863 185 T HN 0.862 nan 8.240 nan 0.000 0.430 186 R N -0.015 120.455 120.500 -0.050 0.000 2.185 186 R HA -0.174 4.164 4.340 -0.005 0.000 0.247 186 R C 1.979 178.343 176.300 0.108 0.000 1.159 186 R CA 1.781 57.834 56.100 -0.078 0.000 0.988 186 R CB -0.796 29.406 30.300 -0.163 0.000 0.871 186 R HN 0.403 nan 8.270 nan 0.000 0.458 187 W N 0.610 121.889 121.300 -0.035 0.000 2.374 187 W HA -0.070 4.587 4.660 -0.005 0.000 0.288 187 W C 1.007 177.274 176.519 -0.420 0.000 1.218 187 W CA 0.434 57.632 57.345 -0.244 0.000 1.245 187 W CB -0.591 28.623 29.460 -0.411 0.000 1.126 187 W HN 0.182 nan 8.180 nan 0.000 0.545 188 Y N -0.895 119.631 120.300 0.376 0.000 2.507 188 Y HA 0.282 4.829 4.550 -0.004 0.000 0.254 188 Y C 1.145 177.251 175.900 0.343 0.000 1.171 188 Y CA -0.479 57.821 58.100 0.333 0.000 1.238 188 Y CB -0.302 38.285 38.460 0.210 0.000 1.148 188 Y HN -0.463 nan 8.280 nan 0.000 0.525 189 R N 1.685 122.356 120.500 0.286 0.000 2.308 189 R HA 0.492 4.829 4.340 -0.005 0.000 0.305 189 R C 0.258 176.495 176.300 -0.105 0.000 1.053 189 R CA -0.332 55.823 56.100 0.092 0.000 0.957 189 R CB 0.991 31.254 30.300 -0.062 0.000 1.022 189 R HN 0.223 nan 8.270 nan 0.000 0.461 190 A N 6.037 128.712 122.820 -0.241 0.000 2.561 190 A HA 0.074 4.392 4.320 -0.005 0.000 0.234 190 A C -1.106 176.082 177.584 -0.660 0.000 1.055 190 A CA -0.832 50.774 52.037 -0.719 0.000 0.756 190 A CB -0.004 18.767 19.000 -0.382 0.000 0.986 190 A HN 0.501 nan 8.150 nan 0.000 0.505 191 P HA -0.238 nan 4.420 nan 0.000 0.216 191 P C 1.167 178.343 177.300 -0.207 0.000 1.150 191 P CA 1.693 64.499 63.100 -0.491 0.000 0.837 191 P CB -0.017 31.373 31.700 -0.516 0.000 0.786 192 E N 0.725 120.818 120.200 -0.178 0.000 2.160 192 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 192 E C 2.115 178.805 176.600 0.149 0.000 0.991 192 E CA 1.128 57.599 56.400 0.119 0.000 0.810 192 E CB -1.298 28.373 29.700 -0.049 0.000 0.742 192 E HN 0.321 nan 8.360 nan 0.000 0.466 193 I N 0.453 120.900 120.570 -0.204 0.000 2.394 193 I HA -0.185 3.982 4.170 -0.005 0.000 0.251 193 I C 2.627 178.727 176.117 -0.028 0.000 1.136 193 I CA 1.091 62.236 61.300 -0.257 0.000 1.425 193 I CB -0.267 37.440 38.000 -0.488 0.000 1.079 193 I HN 0.034 nan 8.210 nan 0.000 0.425 194 M N -0.115 119.446 119.600 -0.065 0.000 2.558 194 M HA -0.002 4.475 4.480 -0.005 0.000 0.255 194 M C 1.536 177.875 176.300 0.066 0.000 1.113 194 M CA 0.957 56.257 55.300 0.001 0.000 1.097 194 M CB 0.166 32.695 32.600 -0.119 0.000 1.426 194 M HN 0.204 nan 8.290 nan 0.000 0.488 195 L N -0.223 121.056 121.223 0.093 0.000 2.611 195 L HA 0.116 4.453 4.340 -0.005 0.000 0.229 195 L C 0.567 177.510 176.870 0.121 0.000 1.137 195 L CA -0.237 54.657 54.840 0.090 0.000 0.901 195 L CB -0.420 41.706 42.059 0.110 0.000 1.098 195 L HN 0.372 nan 8.230 nan 0.000 0.456 196 N N -0.622 118.199 118.700 0.202 0.000 2.725 196 N HA -0.279 4.458 4.740 -0.005 0.000 0.249 196 N C 0.885 176.547 175.510 0.252 0.000 1.103 196 N CA 0.417 53.601 53.050 0.224 0.000 0.707 196 N CB -1.157 37.391 38.487 0.100 0.000 1.043 196 N HN 0.469 nan 8.380 nan 0.000 0.553 197 W N -0.161 121.253 121.300 0.189 0.000 2.341 197 W HA -0.266 4.394 4.660 0.000 0.000 0.283 197 W C 1.457 177.928 176.519 -0.079 0.000 1.215 197 W CA 2.069 59.478 57.345 0.106 0.000 1.211 197 W CB -0.156 29.420 29.460 0.195 0.000 1.131 197 W HN 0.413 nan 8.180 nan 0.000 0.552 198 M N -3.133 116.383 119.600 -0.141 0.000 2.881 198 M HA -0.294 4.184 4.480 -0.005 0.000 0.173 198 M C 0.324 176.003 176.300 -1.035 0.000 0.658 198 M CA 1.964 56.904 55.300 -0.600 0.000 0.661 198 M CB -2.117 30.280 32.600 -0.338 0.000 2.394 198 M HN 0.024 nan 8.290 nan 0.000 0.271 199 H N 0.051 118.840 119.070 -0.469 0.000 2.768 199 H HA 0.314 4.867 4.556 -0.005 0.000 0.228 199 H C -0.682 174.487 175.328 -0.264 0.000 1.812 199 H CA -0.174 55.689 56.048 -0.308 0.000 1.273 199 H CB -0.665 29.040 29.762 -0.095 0.000 1.631 199 H HN 0.298 nan 8.280 nan 0.000 0.526 200 Y N 2.056 122.366 120.300 0.016 0.000 2.511 200 Y HA -0.070 4.477 4.550 -0.005 0.000 0.332 200 Y C 1.441 177.312 175.900 -0.049 0.000 1.177 200 Y CA -0.799 57.276 58.100 -0.043 0.000 1.422 200 Y CB 0.219 38.661 38.460 -0.030 0.000 1.271 200 Y HN 0.465 nan 8.280 nan 0.000 0.550 201 N N 1.786 120.537 118.700 0.085 0.000 2.491 201 N HA 0.095 4.833 4.740 -0.005 0.000 0.279 201 N C 0.357 175.849 175.510 -0.030 0.000 1.236 201 N CA -0.577 52.476 53.050 0.004 0.000 0.982 201 N CB 0.506 38.971 38.487 -0.037 0.000 1.194 201 N HN 0.665 nan 8.380 nan 0.000 0.582 202 Q N -0.817 118.887 119.800 -0.159 0.000 2.268 202 Q HA -0.164 4.174 4.340 -0.005 0.000 0.210 202 Q C 1.314 177.220 176.000 -0.156 0.000 0.988 202 Q CA 2.383 57.956 55.803 -0.383 0.000 0.883 202 Q CB -0.597 27.596 28.738 -0.909 0.000 0.911 202 Q HN 0.888 nan 8.270 nan 0.000 0.430 203 T N -1.707 112.819 114.554 -0.047 0.000 3.113 203 T HA -0.020 4.327 4.350 -0.005 0.000 0.263 203 T C 1.874 176.641 174.700 0.111 0.000 1.143 203 T CA 0.736 62.874 62.100 0.063 0.000 1.090 203 T CB -0.521 68.382 68.868 0.058 0.000 0.922 203 T HN 0.288 nan 8.240 nan 0.000 0.521 204 V N 0.083 120.036 119.914 0.064 0.000 2.469 204 V HA -0.169 3.948 4.120 -0.005 0.000 0.251 204 V C 1.977 178.172 176.094 0.168 0.000 1.064 204 V CA 1.905 64.243 62.300 0.063 0.000 1.066 204 V CB -0.735 31.050 31.823 -0.062 0.000 0.667 204 V HN 0.267 nan 8.190 nan 0.000 0.461 205 D N 0.336 120.853 120.400 0.195 0.000 2.234 205 D HA 0.021 4.658 4.640 -0.005 0.000 0.205 205 D C 2.210 178.621 176.300 0.184 0.000 0.962 205 D CA 1.046 55.170 54.000 0.208 0.000 0.855 205 D CB -0.023 40.942 40.800 0.275 0.000 0.951 205 D HN 0.413 nan 8.370 nan 0.000 0.500 206 I N 0.537 121.231 120.570 0.207 0.000 2.226 206 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 206 I C 2.411 178.628 176.117 0.167 0.000 1.100 206 I CA 0.750 62.144 61.300 0.156 0.000 1.374 206 I CB -1.034 37.054 38.000 0.146 0.000 1.057 206 I HN 0.273 nan 8.210 nan 0.000 0.413 207 W N 2.302 123.645 121.300 0.071 0.000 2.304 207 W HA -0.301 4.358 4.660 -0.003 0.000 0.315 207 W C 2.574 179.168 176.519 0.126 0.000 1.233 207 W CA 2.278 59.679 57.345 0.093 0.000 1.261 207 W CB -0.333 29.167 29.460 0.067 0.000 1.150 207 W HN 0.137 nan 8.180 nan 0.000 0.494 208 S N 0.539 116.429 115.700 0.318 0.000 2.382 208 S HA -0.177 4.290 4.470 -0.005 0.000 0.228 208 S C 1.811 176.486 174.600 0.125 0.000 1.027 208 S CA 1.623 59.987 58.200 0.273 0.000 0.991 208 S CB -0.790 62.554 63.200 0.240 0.000 0.823 208 S HN 0.142 nan 8.310 nan 0.000 0.469 209 V N 1.917 121.860 119.914 0.048 0.000 2.343 209 V HA -0.131 3.986 4.120 -0.005 0.000 0.247 209 V C 2.667 178.735 176.094 -0.043 0.000 1.051 209 V CA 1.870 64.164 62.300 -0.010 0.000 1.036 209 V CB -1.585 30.225 31.823 -0.021 0.000 0.654 209 V HN 0.584 nan 8.190 nan 0.000 0.451 210 G N -1.023 107.717 108.800 -0.099 0.000 2.440 210 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.218 210 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.218 210 G C 1.730 176.503 174.900 -0.213 0.000 1.154 210 G CA 1.398 46.380 45.100 -0.197 0.000 0.767 210 G HN 0.539 nan 8.290 nan 0.000 0.552 211 C N 0.179 119.378 119.300 -0.169 0.000 2.429 211 C HA 0.080 4.538 4.460 -0.005 0.000 0.277 211 C C 2.840 177.865 174.990 0.058 0.000 1.262 211 C CA 0.417 59.387 59.018 -0.080 0.000 1.733 211 C CB -0.945 26.847 27.740 0.086 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.292 120.943 120.570 0.135 0.000 2.202 212 I HA -0.260 3.907 4.170 -0.005 0.000 0.242 212 I C 2.658 178.779 176.117 0.007 0.000 1.091 212 I CA 1.616 62.979 61.300 0.106 0.000 1.368 212 I CB -0.475 37.530 38.000 0.009 0.000 1.058 212 I HN 0.350 nan 8.210 nan 0.000 0.410 213 M N 0.915 120.488 119.600 -0.045 0.000 2.073 213 M HA -0.296 4.181 4.480 -0.005 0.000 0.258 213 M C 2.474 178.685 176.300 -0.149 0.000 1.070 213 M CA 2.488 57.737 55.300 -0.085 0.000 1.103 213 M CB -0.216 32.315 32.600 -0.115 0.000 1.321 213 M HN 0.283 nan 8.290 nan 0.000 0.405 214 A N 0.057 122.739 122.820 -0.229 0.000 1.903 214 A HA -0.313 4.005 4.320 -0.005 0.000 0.219 214 A C 1.949 179.490 177.584 -0.073 0.000 1.191 214 A CA 2.392 54.279 52.037 -0.251 0.000 0.638 214 A CB -1.180 17.690 19.000 -0.217 0.000 0.823 214 A HN 0.783 nan 8.150 nan 0.000 0.451 215 E N -0.334 119.832 120.200 -0.056 0.000 2.150 215 E HA -0.125 4.222 4.350 -0.005 0.000 0.193 215 E C 1.888 178.486 176.600 -0.004 0.000 0.985 215 E CA 0.964 57.352 56.400 -0.020 0.000 0.814 215 E CB -0.205 29.516 29.700 0.034 0.000 0.752 215 E HN 0.651 nan 8.360 nan 0.000 0.466 216 L N 0.356 121.576 121.223 -0.006 0.000 2.156 216 L HA -0.116 4.222 4.340 -0.005 0.000 0.208 216 L C 2.443 179.324 176.870 0.018 0.000 1.095 216 L CA 0.584 55.431 54.840 0.011 0.000 0.770 216 L CB -0.230 41.843 42.059 0.023 0.000 0.914 216 L HN 0.251 nan 8.230 nan 0.000 0.439 217 L N -1.107 120.115 121.223 -0.002 0.000 2.109 217 L HA -0.114 4.223 4.340 -0.005 0.000 0.207 217 L C 2.305 179.198 176.870 0.038 0.000 1.086 217 L CA 1.161 56.010 54.840 0.014 0.000 0.760 217 L CB -0.388 41.647 42.059 -0.040 0.000 0.910 217 L HN 0.155 nan 8.230 nan 0.000 0.437 218 T N -1.465 113.110 114.554 0.036 0.000 3.015 218 T HA 0.143 4.490 4.350 -0.005 0.000 0.250 218 T C 1.328 176.025 174.700 -0.005 0.000 1.057 218 T CA 0.738 62.856 62.100 0.029 0.000 1.066 218 T CB 0.427 69.318 68.868 0.038 0.000 0.959 218 T HN 0.526 nan 8.240 nan 0.000 0.488 219 G N 2.428 111.225 108.800 -0.005 0.000 2.175 219 G HA2 -0.284 3.674 3.960 -0.005 0.000 0.265 219 G HA3 -0.284 3.674 3.960 -0.005 0.000 0.265 219 G C 0.079 174.959 174.900 -0.034 0.000 0.979 219 G CA 0.169 45.261 45.100 -0.013 0.000 0.663 219 G HN 0.514 nan 8.290 nan 0.000 0.533 220 R N -0.107 120.359 120.500 -0.057 0.000 2.686 220 R HA 0.537 4.874 4.340 -0.005 0.000 0.286 220 R C -0.171 176.044 176.300 -0.143 0.000 0.969 220 R CA -0.598 55.439 56.100 -0.104 0.000 0.898 220 R CB 1.143 31.366 30.300 -0.129 0.000 1.183 220 R HN 0.102 nan 8.270 nan 0.000 0.456 221 T N 3.230 117.663 114.554 -0.202 0.000 2.866 221 T HA -0.067 4.281 4.350 -0.005 0.000 0.293 221 T C 1.378 175.854 174.700 -0.373 0.000 1.005 221 T CA -0.020 61.896 62.100 -0.306 0.000 1.162 221 T CB 0.310 68.831 68.868 -0.580 0.000 0.968 221 T HN 0.377 nan 8.240 nan 0.000 0.530 222 L N 3.342 124.317 121.223 -0.413 0.000 2.046 222 L HA 0.173 4.510 4.340 -0.005 0.000 0.208 222 L C 0.430 176.827 176.870 -0.789 0.000 1.077 222 L CA 1.714 56.158 54.840 -0.660 0.000 0.747 222 L CB -0.201 41.336 42.059 -0.871 0.000 0.896 222 L HN 0.718 nan 8.230 nan 0.000 0.432 223 F N 0.638 120.425 119.950 -0.272 0.000 2.769 223 F HA 0.345 4.870 4.527 -0.003 0.000 0.358 223 F C -2.003 173.552 175.800 -0.409 0.000 1.285 223 F CA -1.522 56.349 58.000 -0.215 0.000 1.199 223 F CB 0.717 39.687 39.000 -0.051 0.000 1.558 223 F HN -0.037 nan 8.300 nan 0.000 0.583 224 P HA 0.063 nan 4.420 nan 0.000 0.231 224 P C 0.654 177.862 177.300 -0.153 0.000 1.756 224 P CA 0.294 62.866 63.100 -0.880 0.000 0.990 224 P CB -0.007 31.261 31.700 -0.721 0.000 1.973 225 G N 0.586 109.478 108.800 0.154 0.000 2.414 225 G HA2 0.000 3.958 3.960 -0.005 0.000 0.236 225 G HA3 0.000 3.958 3.960 -0.005 0.000 0.236 225 G C 1.126 176.289 174.900 0.437 0.000 1.293 225 G CA -0.014 45.266 45.100 0.300 0.000 0.869 225 G HN 0.266 nan 8.290 nan 0.000 0.556 226 T N 0.292 115.003 114.554 0.262 0.000 2.978 226 T HA 0.086 4.433 4.350 -0.005 0.000 0.262 226 T C 0.683 175.485 174.700 0.170 0.000 1.063 226 T CA 1.621 63.853 62.100 0.219 0.000 1.140 226 T CB -0.244 68.710 68.868 0.144 0.000 0.886 226 T HN 0.833 nan 8.240 nan 0.000 0.470 227 D N -1.945 118.553 120.400 0.164 0.000 2.825 227 D HA 0.297 4.934 4.640 -0.005 0.000 0.327 227 D C 0.194 176.633 176.300 0.231 0.000 1.277 227 D CA -0.668 53.432 54.000 0.167 0.000 0.950 227 D CB 0.060 40.903 40.800 0.070 0.000 1.438 227 D HN -0.124 nan 8.370 nan 0.000 0.526 228 H N -0.706 118.355 119.070 -0.014 0.000 2.428 228 H HA 0.167 4.720 4.556 -0.005 0.000 0.296 228 H C 1.556 176.842 175.328 -0.070 0.000 1.062 228 H CA 0.686 56.715 56.048 -0.032 0.000 1.350 228 H CB -0.034 29.699 29.762 -0.048 0.000 1.403 228 H HN 0.277 nan 8.280 nan 0.000 0.533 229 I N 0.479 121.056 120.570 0.013 0.000 2.202 229 I HA -0.199 3.969 4.170 -0.005 0.000 0.242 229 I C 2.140 178.241 176.117 -0.027 0.000 1.091 229 I CA 1.249 62.456 61.300 -0.155 0.000 1.368 229 I CB -0.861 36.996 38.000 -0.239 0.000 1.058 229 I HN 0.198 nan 8.210 nan 0.000 0.410 230 D N 0.568 120.998 120.400 0.050 0.000 2.133 230 D HA -0.274 4.364 4.640 -0.005 0.000 0.195 230 D C 2.155 178.513 176.300 0.097 0.000 0.997 230 D CA 1.521 55.581 54.000 0.100 0.000 0.840 230 D CB 0.041 40.908 40.800 0.111 0.000 0.947 230 D HN 0.189 nan 8.370 nan 0.000 0.452 231 Q N -0.570 119.280 119.800 0.083 0.000 2.061 231 Q HA -0.118 4.219 4.340 -0.005 0.000 0.204 231 Q C 2.002 177.985 176.000 -0.028 0.000 0.984 231 Q CA 1.158 56.988 55.803 0.045 0.000 0.846 231 Q CB -0.535 28.211 28.738 0.014 0.000 0.902 231 Q HN 0.274 nan 8.270 nan 0.000 0.421 232 L N 0.537 121.755 121.223 -0.008 0.000 2.083 232 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 232 L C 2.196 179.115 176.870 0.082 0.000 1.083 232 L CA 1.989 56.837 54.840 0.013 0.000 0.752 232 L CB -0.967 41.132 42.059 0.066 0.000 0.899 232 L HN 0.275 nan 8.230 nan 0.000 0.433 233 K N -0.389 120.102 120.400 0.151 0.000 2.026 233 K HA -0.154 4.163 4.320 -0.005 0.000 0.208 233 K C 2.056 178.701 176.600 0.076 0.000 1.048 233 K CA 1.546 57.921 56.287 0.148 0.000 0.929 233 K CB -0.277 32.328 32.500 0.176 0.000 0.713 233 K HN 0.253 nan 8.250 nan 0.000 0.439 234 L N 0.480 121.740 121.223 0.061 0.000 2.072 234 L HA -0.080 4.257 4.340 -0.005 0.000 0.205 234 L C 2.420 179.326 176.870 0.061 0.000 1.079 234 L CA 0.948 55.854 54.840 0.110 0.000 0.752 234 L CB -0.375 41.792 42.059 0.181 0.000 0.906 234 L HN 0.235 nan 8.230 nan 0.000 0.436 235 I N 0.085 120.492 120.570 -0.271 0.000 2.118 235 I HA -0.359 3.808 4.170 -0.005 0.000 0.241 235 I C 2.456 178.566 176.117 -0.012 0.000 1.070 235 I CA 1.622 62.668 61.300 -0.422 0.000 1.327 235 I CB -0.398 37.337 38.000 -0.442 0.000 1.034 235 I HN 0.231 nan 8.210 nan 0.000 0.405 236 L N 0.200 121.435 121.223 0.020 0.000 2.127 236 L HA -0.198 4.140 4.340 -0.005 0.000 0.211 236 L C 2.716 179.640 176.870 0.090 0.000 1.089 236 L CA 1.358 56.238 54.840 0.068 0.000 0.757 236 L CB -0.626 41.460 42.059 0.046 0.000 0.899 236 L HN 0.161 nan 8.230 nan 0.000 0.434 237 R N -0.476 120.077 120.500 0.088 0.000 2.105 237 R HA -0.189 4.148 4.340 -0.005 0.000 0.239 237 R C 2.164 178.530 176.300 0.110 0.000 1.135 237 R CA 1.336 57.487 56.100 0.084 0.000 0.967 237 R CB -0.472 29.871 30.300 0.071 0.000 0.861 237 R HN 0.204 nan 8.270 nan 0.000 0.442 238 L N 0.429 121.760 121.223 0.179 0.000 2.034 238 L HA -0.082 4.255 4.340 -0.005 0.000 0.203 238 L C 2.032 179.066 176.870 0.273 0.000 1.074 238 L CA 1.537 56.485 54.840 0.179 0.000 0.748 238 L CB -0.249 41.976 42.059 0.278 0.000 0.905 238 L HN 0.066 nan 8.230 nan 0.000 0.439 239 V N -2.193 117.918 119.914 0.328 0.000 3.406 239 V HA 0.514 4.631 4.120 -0.005 0.000 0.263 239 V C 1.061 177.291 176.094 0.227 0.000 1.172 239 V CA 0.134 62.656 62.300 0.370 0.000 1.140 239 V CB -1.425 30.642 31.823 0.407 0.000 0.784 239 V HN 0.701 nan 8.190 nan 0.000 0.467 240 G N 1.170 110.071 108.800 0.167 0.000 2.758 240 G HA2 -0.077 3.881 3.960 -0.005 0.000 0.686 240 G HA3 -0.077 3.881 3.960 -0.005 0.000 0.686 240 G C -0.133 174.820 174.900 0.088 0.000 1.389 240 G CA -0.162 45.004 45.100 0.110 0.000 0.845 240 G HN 1.522 nan 8.290 nan 0.000 0.572 241 T N -0.059 114.531 114.554 0.059 0.000 2.937 241 T HA 0.479 4.827 4.350 -0.005 0.000 0.316 241 T C -1.797 172.936 174.700 0.055 0.000 1.079 241 T CA -0.138 61.990 62.100 0.046 0.000 1.131 241 T CB 0.893 69.776 68.868 0.025 0.000 1.000 241 T HN 0.533 nan 8.240 nan 0.000 0.549 242 P HA 0.322 nan 4.420 nan 0.000 0.271 242 P C 0.759 178.090 177.300 0.052 0.000 1.216 242 P CA -0.117 63.021 63.100 0.063 0.000 0.771 242 P CB 0.291 32.036 31.700 0.075 0.000 0.864 243 G N 1.742 110.572 108.800 0.050 0.000 2.712 243 G HA2 0.229 4.186 3.960 -0.005 0.000 0.258 243 G HA3 0.229 4.186 3.960 -0.005 0.000 0.258 243 G C 1.212 176.137 174.900 0.041 0.000 1.241 243 G CA 0.106 45.230 45.100 0.041 0.000 0.923 243 G HN 0.490 nan 8.290 nan 0.000 0.548 244 A N -0.599 122.241 122.820 0.033 0.000 1.883 244 A HA -0.138 4.180 4.320 -0.005 0.000 0.217 244 A C 2.142 179.749 177.584 0.038 0.000 1.186 244 A CA 2.192 54.248 52.037 0.032 0.000 0.624 244 A CB -0.665 18.349 19.000 0.024 0.000 0.822 244 A HN 0.851 nan 8.150 nan 0.000 0.444 245 E N -0.591 119.632 120.200 0.038 0.000 2.333 245 E HA -0.125 4.223 4.350 -0.005 0.000 0.198 245 E C 1.680 178.314 176.600 0.058 0.000 1.007 245 E CA 0.952 57.376 56.400 0.041 0.000 0.845 245 E CB -0.147 29.572 29.700 0.033 0.000 0.766 245 E HN 0.642 nan 8.360 nan 0.000 0.507 246 L N -0.115 121.149 121.223 0.068 0.000 2.362 246 L HA 0.073 4.410 4.340 -0.005 0.000 0.204 246 L C 2.399 179.345 176.870 0.127 0.000 1.060 246 L CA 0.069 54.971 54.840 0.102 0.000 0.827 246 L CB -0.056 42.061 42.059 0.096 0.000 1.027 246 L HN 0.213 nan 8.230 nan 0.000 0.474 247 L N 0.858 122.134 121.223 0.089 0.000 2.079 247 L HA -0.254 4.083 4.340 -0.005 0.000 0.210 247 L C 2.628 179.535 176.870 0.061 0.000 1.081 247 L CA 1.476 56.359 54.840 0.072 0.000 0.752 247 L CB -0.464 41.622 42.059 0.045 0.000 0.896 247 L HN 0.332 nan 8.230 nan 0.000 0.433 248 K N 0.723 121.158 120.400 0.059 0.000 2.442 248 K HA -0.167 4.150 4.320 -0.005 0.000 0.198 248 K C 1.360 177.997 176.600 0.062 0.000 1.042 248 K CA 1.205 57.520 56.287 0.047 0.000 0.958 248 K CB -0.004 32.519 32.500 0.038 0.000 0.766 248 K HN 0.350 nan 8.250 nan 0.000 0.474 249 K N 0.634 121.104 120.400 0.117 0.000 2.393 249 K HA 0.210 4.527 4.320 -0.005 0.000 0.193 249 K C 0.256 176.915 176.600 0.098 0.000 1.026 249 K CA -0.012 56.387 56.287 0.188 0.000 1.064 249 K CB 0.336 33.052 32.500 0.361 0.000 0.833 249 K HN 0.126 nan 8.250 nan 0.000 0.521 250 I N 2.412 122.971 120.570 -0.019 0.000 2.308 250 I HA -0.058 4.109 4.170 -0.005 0.000 0.293 250 I C 1.429 177.420 176.117 -0.210 0.000 1.078 250 I CA -0.195 60.950 61.300 -0.259 0.000 1.292 250 I CB 1.251 39.156 38.000 -0.159 0.000 1.423 250 I HN 0.101 nan 8.210 nan 0.000 0.493 251 S N 2.639 118.169 115.700 -0.283 0.000 2.436 251 S HA -0.076 4.392 4.470 -0.005 0.000 0.228 251 S C 1.191 175.701 174.600 -0.149 0.000 1.014 251 S CA 0.031 58.127 58.200 -0.173 0.000 0.950 251 S CB -0.011 63.093 63.200 -0.160 0.000 0.784 251 S HN 0.599 nan 8.310 nan 0.000 0.504 252 S N 1.386 116.970 115.700 -0.193 0.000 2.443 252 S HA 0.201 4.669 4.470 -0.005 0.000 0.284 252 S C 0.974 175.522 174.600 -0.088 0.000 1.206 252 S CA -0.392 57.727 58.200 -0.135 0.000 1.074 252 S CB 0.744 63.854 63.200 -0.151 0.000 0.963 252 S HN 0.418 nan 8.310 nan 0.000 0.501 253 E N 4.158 124.323 120.200 -0.059 0.000 2.070 253 E HA -0.120 4.228 4.350 -0.005 0.000 0.197 253 E C 1.912 178.503 176.600 -0.015 0.000 1.004 253 E CA 2.204 58.584 56.400 -0.033 0.000 0.805 253 E CB -0.368 29.316 29.700 -0.027 0.000 0.744 253 E HN 0.744 nan 8.360 nan 0.000 0.451 254 S N -0.022 115.668 115.700 -0.016 0.000 2.383 254 S HA -0.097 4.370 4.470 -0.005 0.000 0.227 254 S C 2.034 176.654 174.600 0.033 0.000 1.026 254 S CA 0.892 59.096 58.200 0.007 0.000 0.981 254 S CB -0.413 62.782 63.200 -0.008 0.000 0.818 254 S HN 0.478 nan 8.310 nan 0.000 0.472 255 A N 2.420 125.241 122.820 0.001 0.000 1.877 255 A HA -0.117 4.201 4.320 -0.005 0.000 0.216 255 A C 2.185 179.807 177.584 0.064 0.000 1.186 255 A CA 1.242 53.296 52.037 0.028 0.000 0.620 255 A CB -0.528 18.448 19.000 -0.040 0.000 0.822 255 A HN 0.383 nan 8.150 nan 0.000 0.443 256 R N -0.291 120.218 120.500 0.015 0.000 2.094 256 R HA -0.166 4.172 4.340 -0.005 0.000 0.239 256 R C 1.977 178.295 176.300 0.030 0.000 1.137 256 R CA 1.651 57.761 56.100 0.016 0.000 0.943 256 R CB -0.564 29.732 30.300 -0.008 0.000 0.850 256 R HN 0.548 nan 8.270 nan 0.000 0.433 257 N N 0.338 119.059 118.700 0.035 0.000 2.084 257 N HA -0.214 4.524 4.740 -0.005 0.000 0.190 257 N C 1.659 177.202 175.510 0.055 0.000 1.030 257 N CA 1.288 54.359 53.050 0.035 0.000 0.849 257 N CB -0.634 37.873 38.487 0.033 0.000 1.012 257 N HN 0.290 nan 8.380 nan 0.000 0.423 258 Y N 1.507 121.801 120.300 -0.010 0.000 2.128 258 Y HA -0.125 4.421 4.550 -0.006 0.000 0.284 258 Y C 2.262 178.161 175.900 -0.001 0.000 1.154 258 Y CA 1.329 59.427 58.100 -0.004 0.000 1.149 258 Y CB -0.429 38.028 38.460 -0.004 0.000 0.976 258 Y HN -0.047 nan 8.280 nan 0.000 0.505 259 I N 0.285 120.888 120.570 0.054 0.000 2.127 259 I HA -0.387 3.780 4.170 -0.005 0.000 0.241 259 I C 2.409 178.466 176.117 -0.099 0.000 1.075 259 I CA 2.023 63.310 61.300 -0.021 0.000 1.334 259 I CB -0.467 37.569 38.000 0.059 0.000 1.040 259 I HN 0.297 nan 8.210 nan 0.000 0.405 260 Q N -0.589 119.177 119.800 -0.056 0.000 2.297 260 Q HA -0.124 4.213 4.340 -0.005 0.000 0.204 260 Q C 2.302 178.253 176.000 -0.081 0.000 0.962 260 Q CA 1.119 56.892 55.803 -0.051 0.000 0.879 260 Q CB -0.032 28.692 28.738 -0.023 0.000 0.947 260 Q HN 0.340 nan 8.270 nan 0.000 0.462 261 S N 0.338 115.966 115.700 -0.120 0.000 2.453 261 S HA 0.002 4.469 4.470 -0.005 0.000 0.231 261 S C 0.611 175.104 174.600 -0.178 0.000 1.005 261 S CA 0.217 58.337 58.200 -0.133 0.000 0.949 261 S CB 0.092 63.214 63.200 -0.131 0.000 0.774 261 S HN 0.243 nan 8.310 nan 0.000 0.510 262 L N 3.723 124.795 121.223 -0.252 0.000 2.312 262 L HA 0.175 4.512 4.340 -0.005 0.000 0.287 262 L C 0.434 177.233 176.870 -0.119 0.000 1.091 262 L CA -0.499 54.203 54.840 -0.230 0.000 0.846 262 L CB 0.093 41.960 42.059 -0.319 0.000 1.219 262 L HN 0.227 nan 8.230 nan 0.000 0.439 263 T N 0.845 115.349 114.554 -0.083 0.000 2.626 263 T HA -0.273 4.074 4.350 -0.005 0.000 0.232 263 T C 0.317 174.996 174.700 -0.035 0.000 1.014 263 T CA -0.012 62.059 62.100 -0.048 0.000 1.159 263 T CB 0.101 68.949 68.868 -0.033 0.000 1.026 263 T HN 0.709 nan 8.240 nan 0.000 0.449 264 Q N 2.425 122.211 119.800 -0.022 0.000 2.317 264 Q HA 0.014 4.351 4.340 -0.005 0.000 0.286 264 Q C -0.145 175.856 176.000 0.001 0.000 1.198 264 Q CA -0.061 55.737 55.803 -0.008 0.000 0.973 264 Q CB 0.060 28.796 28.738 -0.003 0.000 1.207 264 Q HN 0.521 nan 8.270 nan 0.000 0.416 265 M N 6.560 126.164 119.600 0.007 0.000 2.180 265 M HA 0.322 4.799 4.480 -0.005 0.000 0.358 265 M C -2.091 174.229 176.300 0.034 0.000 1.233 265 M CA -2.588 52.724 55.300 0.019 0.000 1.114 265 M CB 0.651 33.266 32.600 0.025 0.000 1.594 265 M HN 0.461 nan 8.290 nan 0.000 0.467 266 P HA 0.123 nan 4.420 nan 0.000 0.275 266 P C -0.635 176.707 177.300 0.069 0.000 1.227 266 P CA -0.313 62.813 63.100 0.045 0.000 0.781 266 P CB 0.610 32.331 31.700 0.035 0.000 0.906 267 K N 4.093 124.543 120.400 0.085 0.000 2.419 267 K HA 0.097 4.415 4.320 -0.005 0.000 0.282 267 K C 0.512 177.194 176.600 0.136 0.000 1.056 267 K CA -0.051 56.314 56.287 0.131 0.000 1.035 267 K CB -0.132 32.443 32.500 0.125 0.000 0.921 267 K HN 0.466 nan 8.250 nan 0.000 0.472 268 M N 2.990 122.682 119.600 0.153 0.000 2.240 268 M HA -0.030 4.448 4.480 -0.005 0.000 0.317 268 M C 0.460 176.876 176.300 0.193 0.000 1.087 268 M CA 0.345 55.714 55.300 0.115 0.000 1.176 268 M CB 0.259 32.883 32.600 0.041 0.000 1.439 268 M HN 0.521 nan 8.290 nan 0.000 0.452 269 N N 1.771 120.549 118.700 0.131 0.000 2.430 269 N HA 0.092 4.830 4.740 -0.005 0.000 0.265 269 N C 0.310 175.958 175.510 0.230 0.000 1.100 269 N CA 0.153 53.310 53.050 0.177 0.000 0.961 269 N CB 0.690 39.236 38.487 0.098 0.000 1.075 269 N HN 0.577 nan 8.380 nan 0.000 0.478 270 F N 1.611 121.593 119.950 0.053 0.000 2.126 270 F HA -0.265 4.259 4.527 -0.005 0.000 0.299 270 F C 2.469 178.350 175.800 0.134 0.000 1.096 270 F CA 1.079 59.160 58.000 0.136 0.000 1.255 270 F CB 0.040 39.157 39.000 0.195 0.000 0.997 270 F HN 0.592 nan 8.300 nan 0.000 0.479 271 A N 0.362 123.341 122.820 0.265 0.000 1.997 271 A HA -0.249 4.068 4.320 -0.005 0.000 0.221 271 A C 1.893 179.515 177.584 0.064 0.000 1.172 271 A CA 2.179 54.305 52.037 0.148 0.000 0.645 271 A CB -0.661 18.399 19.000 0.101 0.000 0.813 271 A HN 0.430 nan 8.150 nan 0.000 0.454 272 N N -0.202 118.507 118.700 0.015 0.000 2.305 272 N HA -0.048 4.690 4.740 -0.005 0.000 0.179 272 N C 1.723 177.129 175.510 -0.172 0.000 1.019 272 N CA 1.485 54.502 53.050 -0.056 0.000 0.869 272 N CB -0.557 37.904 38.487 -0.044 0.000 1.000 272 N HN 0.304 nan 8.380 nan 0.000 0.431 273 V N 0.617 120.346 119.914 -0.308 0.000 2.332 273 V HA -0.154 3.963 4.120 -0.005 0.000 0.248 273 V C 1.105 176.703 176.094 -0.827 0.000 1.055 273 V CA 1.480 63.373 62.300 -0.679 0.000 1.038 273 V CB -0.674 30.492 31.823 -1.096 0.000 0.651 273 V HN 0.146 nan 8.190 nan 0.000 0.450 274 F N -0.625 119.254 119.950 -0.118 0.000 2.750 274 F HA 0.433 4.957 4.527 -0.005 0.000 0.297 274 F C 0.667 176.432 175.800 -0.058 0.000 1.138 274 F CA -0.578 57.362 58.000 -0.101 0.000 1.346 274 F CB 0.192 39.125 39.000 -0.111 0.000 0.965 274 F HN -0.045 nan 8.300 nan 0.000 0.514 275 I N 1.963 122.544 120.570 0.018 0.000 2.828 275 I HA 0.039 4.206 4.170 -0.005 0.000 0.292 275 I C 1.271 177.406 176.117 0.031 0.000 1.206 275 I CA 0.985 62.297 61.300 0.020 0.000 1.420 275 I CB -0.183 37.807 38.000 -0.017 0.000 1.368 275 I HN 0.625 nan 8.210 nan 0.000 0.556 276 G N 5.391 114.216 108.800 0.040 0.000 2.213 276 G HA2 -0.146 3.812 3.960 -0.005 0.000 0.226 276 G HA3 -0.146 3.812 3.960 -0.005 0.000 0.226 276 G C 0.465 175.395 174.900 0.049 0.000 0.992 276 G CA 0.175 45.297 45.100 0.037 0.000 0.632 276 G HN 1.167 nan 8.290 nan 0.000 0.511 277 A N 0.180 123.038 122.820 0.064 0.000 2.332 277 A HA 0.583 4.900 4.320 -0.005 0.000 0.258 277 A C 0.742 178.350 177.584 0.039 0.000 1.087 277 A CA 0.391 52.458 52.037 0.049 0.000 0.802 277 A CB 0.224 19.244 19.000 0.033 0.000 1.042 277 A HN 0.847 nan 8.150 nan 0.000 0.489 278 N N 1.289 120.018 118.700 0.048 0.000 2.301 278 N HA -0.010 4.727 4.740 -0.005 0.000 0.267 278 N C -1.792 173.728 175.510 0.016 0.000 1.304 278 N CA -1.084 52.007 53.050 0.069 0.000 0.851 278 N CB 0.700 39.296 38.487 0.181 0.000 1.070 278 N HN 0.186 nan 8.380 nan 0.000 0.483 279 P HA -0.112 nan 4.420 nan 0.000 0.218 279 P C 1.358 178.658 177.300 0.001 0.000 1.146 279 P CA 1.053 64.166 63.100 0.021 0.000 0.813 279 P CB 0.235 31.955 31.700 0.034 0.000 0.778 280 L N -1.716 119.525 121.223 0.031 0.000 2.291 280 L HA -0.087 4.250 4.340 -0.005 0.000 0.214 280 L C 2.368 179.116 176.870 -0.203 0.000 1.120 280 L CA 1.068 55.947 54.840 0.065 0.000 0.799 280 L CB -0.861 41.327 42.059 0.215 0.000 0.925 280 L HN -0.027 nan 8.230 nan 0.000 0.446 281 A N -0.154 122.360 122.820 -0.510 0.000 1.872 281 A HA -0.097 4.221 4.320 -0.005 0.000 0.214 281 A C 2.300 179.574 177.584 -0.516 0.000 1.187 281 A CA 1.314 52.780 52.037 -0.951 0.000 0.614 281 A CB -0.708 17.769 19.000 -0.872 0.000 0.826 281 A HN 0.131 nan 8.150 nan 0.000 0.442 282 V N 1.005 120.753 119.914 -0.276 0.000 2.278 282 V HA -0.355 3.762 4.120 -0.005 0.000 0.251 282 V C 2.356 178.404 176.094 -0.077 0.000 1.062 282 V CA 2.718 64.954 62.300 -0.106 0.000 1.038 282 V CB -1.080 30.776 31.823 0.054 0.000 0.646 282 V HN 0.738 nan 8.190 nan 0.000 0.447 283 D N -0.199 120.156 120.400 -0.074 0.000 2.092 283 D HA -0.198 4.439 4.640 -0.005 0.000 0.193 283 D C 1.976 178.198 176.300 -0.130 0.000 0.994 283 D CA 1.542 55.523 54.000 -0.030 0.000 0.828 283 D CB -0.204 40.657 40.800 0.100 0.000 0.963 283 D HN 0.273 nan 8.370 nan 0.000 0.450 284 L N 0.358 121.367 121.223 -0.356 0.000 1.989 284 L HA -0.127 4.211 4.340 -0.005 0.000 0.211 284 L C 2.279 178.967 176.870 -0.303 0.000 1.071 284 L CA 1.602 56.105 54.840 -0.562 0.000 0.749 284 L CB -0.805 40.754 42.059 -0.834 0.000 0.890 284 L HN 0.236 nan 8.230 nan 0.000 0.431 285 L N -0.600 120.451 121.223 -0.286 0.000 2.021 285 L HA -0.321 4.016 4.340 -0.005 0.000 0.215 285 L C 2.589 179.453 176.870 -0.011 0.000 1.074 285 L CA 1.981 56.719 54.840 -0.169 0.000 0.760 285 L CB -0.638 41.254 42.059 -0.278 0.000 0.889 285 L HN 0.409 nan 8.230 nan 0.000 0.433 286 E N -0.146 119.987 120.200 -0.111 0.000 2.160 286 E HA -0.242 4.105 4.350 -0.005 0.000 0.195 286 E C 2.062 178.520 176.600 -0.236 0.000 0.991 286 E CA 1.239 57.370 56.400 -0.449 0.000 0.810 286 E CB 0.071 29.463 29.700 -0.512 0.000 0.742 286 E HN 0.450 nan 8.360 nan 0.000 0.466 287 K N -0.486 119.833 120.400 -0.135 0.000 2.365 287 K HA 0.045 4.363 4.320 -0.005 0.000 0.197 287 K C 1.858 178.444 176.600 -0.023 0.000 1.042 287 K CA 0.564 56.812 56.287 -0.065 0.000 0.987 287 K CB 0.191 32.672 32.500 -0.031 0.000 0.779 287 K HN 0.133 nan 8.250 nan 0.000 0.484 288 M N 0.219 119.795 119.600 -0.041 0.000 2.299 288 M HA 0.038 4.515 4.480 -0.005 0.000 0.264 288 M C 0.688 176.994 176.300 0.010 0.000 1.095 288 M CA 0.941 56.232 55.300 -0.014 0.000 1.165 288 M CB 0.239 32.796 32.600 -0.072 0.000 1.349 288 M HN -0.006 nan 8.290 nan 0.000 0.446 289 L N 1.955 123.149 121.223 -0.049 0.000 2.536 289 L HA 0.227 4.564 4.340 -0.005 0.000 0.242 289 L C -0.883 176.131 176.870 0.239 0.000 1.280 289 L CA -0.584 54.174 54.840 -0.136 0.000 1.221 289 L CB -0.438 41.505 42.059 -0.193 0.000 1.449 289 L HN -0.044 nan 8.230 nan 0.000 0.405 290 V N 1.328 121.441 119.914 0.332 0.000 2.417 290 V HA 0.116 4.234 4.120 -0.005 0.000 0.291 290 V C 1.163 177.466 176.094 0.347 0.000 1.024 290 V CA -0.593 61.871 62.300 0.274 0.000 0.861 290 V CB 2.207 34.109 31.823 0.133 0.000 0.985 290 V HN 0.398 nan 8.190 nan 0.000 0.436 291 L N 2.644 124.025 121.223 0.263 0.000 1.997 291 L HA -0.127 4.211 4.340 -0.005 0.000 0.216 291 L C 1.332 178.210 176.870 0.013 0.000 1.074 291 L CA 1.802 56.707 54.840 0.108 0.000 0.763 291 L CB -0.688 41.425 42.059 0.090 0.000 0.890 291 L HN 0.821 nan 8.230 nan 0.000 0.434 292 D N -1.367 119.050 120.400 0.028 0.000 2.344 292 D HA 0.021 4.658 4.640 -0.005 0.000 0.253 292 D C 1.352 177.634 176.300 -0.031 0.000 1.255 292 D CA 0.623 54.606 54.000 -0.028 0.000 0.894 292 D CB 0.936 41.735 40.800 -0.001 0.000 1.067 292 D HN 0.244 nan 8.370 nan 0.000 0.492 293 S N 2.548 118.188 115.700 -0.100 0.000 2.474 293 S HA -0.152 4.315 4.470 -0.005 0.000 0.235 293 S C 1.206 175.781 174.600 -0.041 0.000 0.997 293 S CA 0.448 58.610 58.200 -0.063 0.000 0.949 293 S CB 0.067 63.193 63.200 -0.123 0.000 0.766 293 S HN 0.439 nan 8.310 nan 0.000 0.517 294 D N 1.642 122.007 120.400 -0.057 0.000 2.218 294 D HA -0.009 4.629 4.640 -0.005 0.000 0.204 294 D C 1.564 177.861 176.300 -0.004 0.000 0.976 294 D CA 0.916 54.897 54.000 -0.033 0.000 0.853 294 D CB -0.001 40.778 40.800 -0.035 0.000 0.939 294 D HN 0.386 nan 8.370 nan 0.000 0.481 295 K N 0.305 120.709 120.400 0.007 0.000 2.358 295 K HA 0.131 4.449 4.320 -0.005 0.000 0.197 295 K C 0.478 177.100 176.600 0.036 0.000 1.025 295 K CA -0.247 56.052 56.287 0.020 0.000 1.104 295 K CB 0.764 33.276 32.500 0.020 0.000 0.855 295 K HN -0.031 nan 8.250 nan 0.000 0.531 296 R N 1.414 121.943 120.500 0.049 0.000 2.449 296 R HA 0.134 4.472 4.340 -0.005 0.000 0.296 296 R C 0.368 176.705 176.300 0.061 0.000 1.047 296 R CA -0.065 56.079 56.100 0.073 0.000 1.018 296 R CB 0.190 30.554 30.300 0.106 0.000 0.962 296 R HN 0.101 nan 8.270 nan 0.000 0.428 297 I N 3.066 123.671 120.570 0.058 0.000 2.919 297 I HA -0.153 4.014 4.170 -0.005 0.000 0.303 297 I C 0.728 176.889 176.117 0.074 0.000 1.221 297 I CA 0.897 62.234 61.300 0.062 0.000 1.444 297 I CB 0.540 38.575 38.000 0.057 0.000 1.331 297 I HN 0.767 nan 8.210 nan 0.000 0.572 298 T N 3.720 118.320 114.554 0.076 0.000 2.862 298 T HA 0.489 4.836 4.350 -0.005 0.000 0.276 298 T C 1.062 175.818 174.700 0.092 0.000 0.974 298 T CA -0.207 61.948 62.100 0.093 0.000 0.966 298 T CB 1.585 70.503 68.868 0.083 0.000 1.072 298 T HN 0.685 nan 8.240 nan 0.000 0.538 299 A N 0.888 123.773 122.820 0.109 0.000 1.865 299 A HA 0.154 4.472 4.320 -0.005 0.000 0.217 299 A C 2.678 180.279 177.584 0.028 0.000 1.191 299 A CA 2.096 54.157 52.037 0.041 0.000 0.623 299 A CB -1.666 17.330 19.000 -0.006 0.000 0.826 299 A HN 1.274 nan 8.150 nan 0.000 0.444 300 A N -0.852 122.001 122.820 0.055 0.000 1.883 300 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 300 A C 2.128 179.751 177.584 0.064 0.000 1.186 300 A CA 1.909 53.984 52.037 0.063 0.000 0.624 300 A CB -0.751 18.296 19.000 0.078 0.000 0.822 300 A HN 0.654 nan 8.150 nan 0.000 0.444 301 Q N -0.709 119.134 119.800 0.072 0.000 2.077 301 Q HA -0.196 4.141 4.340 -0.005 0.000 0.206 301 Q C 2.414 178.477 176.000 0.105 0.000 0.989 301 Q CA 1.853 57.705 55.803 0.082 0.000 0.853 301 Q CB -0.447 28.341 28.738 0.084 0.000 0.907 301 Q HN 0.706 nan 8.270 nan 0.000 0.418 302 A N 0.575 123.463 122.820 0.113 0.000 1.933 302 A HA -0.149 4.169 4.320 -0.005 0.000 0.218 302 A C 2.049 179.791 177.584 0.263 0.000 1.175 302 A CA 1.015 53.165 52.037 0.189 0.000 0.628 302 A CB -0.673 18.413 19.000 0.144 0.000 0.814 302 A HN 0.324 nan 8.150 nan 0.000 0.444 303 L N -0.928 120.346 121.223 0.084 0.000 2.129 303 L HA -0.234 4.103 4.340 -0.005 0.000 0.212 303 L C 2.782 179.528 176.870 -0.208 0.000 1.087 303 L CA 1.136 55.980 54.840 0.006 0.000 0.757 303 L CB -0.349 41.706 42.059 -0.007 0.000 0.896 303 L HN 0.461 nan 8.230 nan 0.000 0.434 304 A N -2.405 120.276 122.820 -0.232 0.000 2.251 304 A HA -0.064 4.254 4.320 -0.005 0.000 0.209 304 A C 1.003 178.600 177.584 0.023 0.000 1.187 304 A CA -0.106 51.746 52.037 -0.310 0.000 0.823 304 A CB -0.595 18.357 19.000 -0.079 0.000 0.846 304 A HN 0.339 nan 8.150 nan 0.000 0.486 305 H N 0.137 119.264 119.070 0.096 0.000 2.897 305 H HA 0.257 4.810 4.556 -0.005 0.000 0.347 305 H C 1.346 176.745 175.328 0.119 0.000 1.068 305 H CA 0.492 56.611 56.048 0.118 0.000 1.426 305 H CB 1.090 30.944 29.762 0.155 0.000 1.410 305 H HN 0.160 nan 8.280 nan 0.000 0.597 306 A N 5.066 127.762 122.820 -0.207 0.000 2.178 306 A HA -0.224 4.093 4.320 -0.005 0.000 0.218 306 A C 1.854 179.484 177.584 0.077 0.000 1.157 306 A CA 0.918 52.927 52.037 -0.048 0.000 0.689 306 A CB -0.776 18.154 19.000 -0.118 0.000 0.787 306 A HN 0.843 nan 8.150 nan 0.000 0.465 307 Y N -0.553 119.787 120.300 0.066 0.000 2.352 307 Y HA -0.076 4.471 4.550 -0.004 0.000 0.292 307 Y C 0.909 176.641 175.900 -0.280 0.000 1.136 307 Y CA 1.016 59.019 58.100 -0.162 0.000 1.227 307 Y CB -0.276 37.961 38.460 -0.371 0.000 0.991 307 Y HN 0.320 nan 8.280 nan 0.000 0.545 308 F N -0.760 119.302 119.950 0.186 0.000 2.660 308 F HA 0.346 4.870 4.527 -0.005 0.000 0.297 308 F C 1.983 177.837 175.800 0.090 0.000 1.132 308 F CA 0.154 58.225 58.000 0.119 0.000 1.372 308 F CB -0.408 38.727 39.000 0.225 0.000 1.003 308 F HN 0.077 nan 8.300 nan 0.000 0.524 309 A N -0.018 122.886 122.820 0.140 0.000 1.986 309 A HA -0.215 4.102 4.320 -0.005 0.000 0.220 309 A C 2.252 179.830 177.584 -0.009 0.000 1.171 309 A CA 1.480 53.570 52.037 0.088 0.000 0.640 309 A CB -0.279 18.736 19.000 0.025 0.000 0.811 309 A HN 0.277 nan 8.150 nan 0.000 0.451 310 Q N -1.811 117.919 119.800 -0.116 0.000 2.297 310 Q HA -0.092 4.245 4.340 -0.005 0.000 0.204 310 Q C 1.129 176.795 176.000 -0.557 0.000 0.962 310 Q CA 1.391 56.965 55.803 -0.382 0.000 0.879 310 Q CB -0.291 28.090 28.738 -0.595 0.000 0.947 310 Q HN 0.925 nan 8.270 nan 0.000 0.462 311 Y N -1.947 118.248 120.300 -0.174 0.000 2.535 311 Y HA 0.111 4.658 4.550 -0.004 0.000 0.264 311 Y C 0.854 176.454 175.900 -0.499 0.000 1.087 311 Y CA -0.577 57.253 58.100 -0.449 0.000 1.285 311 Y CB 0.036 38.022 38.460 -0.791 0.000 1.200 311 Y HN 0.088 nan 8.280 nan 0.000 0.514 312 H N 1.821 120.787 119.070 -0.172 0.000 2.928 312 H HA 0.225 4.778 4.556 -0.004 0.000 0.338 312 H C -0.979 174.382 175.328 0.055 0.000 1.047 312 H CA 0.048 56.119 56.048 0.038 0.000 1.435 312 H CB 0.422 30.285 29.762 0.169 0.000 1.428 312 H HN 0.086 nan 8.280 nan 0.000 0.590 313 D N 5.718 126.012 120.400 -0.177 0.000 2.470 313 D HA 0.178 4.815 4.640 -0.005 0.000 0.233 313 D C -2.338 173.833 176.300 -0.214 0.000 1.372 313 D CA -1.950 51.895 54.000 -0.259 0.000 0.994 313 D CB 1.597 42.360 40.800 -0.061 0.000 1.377 313 D HN 0.314 nan 8.370 nan 0.000 0.586 314 P HA 0.030 nan 4.420 nan 0.000 0.231 314 P C 0.270 177.584 177.300 0.022 0.000 1.158 314 P CA 0.652 63.726 63.100 -0.044 0.000 0.763 314 P CB 0.448 32.144 31.700 -0.006 0.000 0.805 315 D N -1.415 118.981 120.400 -0.007 0.000 2.349 315 D HA 0.003 4.641 4.640 -0.005 0.000 0.214 315 D C 0.339 176.654 176.300 0.025 0.000 1.063 315 D CA 0.604 54.612 54.000 0.013 0.000 0.847 315 D CB 0.068 40.866 40.800 -0.004 0.000 0.933 315 D HN 0.095 nan 8.370 nan 0.000 0.513 316 D N 0.500 120.924 120.400 0.041 0.000 2.819 316 D HA 0.083 4.721 4.640 -0.005 0.000 0.326 316 D C -0.665 175.686 176.300 0.086 0.000 1.408 316 D CA -0.077 53.953 54.000 0.050 0.000 0.811 316 D CB 0.162 40.991 40.800 0.049 0.000 1.148 316 D HN -0.060 nan 8.370 nan 0.000 0.457 317 E N 1.509 121.774 120.200 0.108 0.000 3.303 317 E HA 0.242 4.590 4.350 -0.005 0.000 0.215 317 E C -2.332 174.362 176.600 0.157 0.000 1.181 317 E CA -1.556 54.929 56.400 0.140 0.000 0.998 317 E CB 1.478 31.286 29.700 0.180 0.000 1.312 317 E HN 0.215 nan 8.360 nan 0.000 0.412 318 P HA 0.097 nan 4.420 nan 0.000 0.276 318 P C -0.044 177.441 177.300 0.308 0.000 1.261 318 P CA -0.430 62.786 63.100 0.194 0.000 0.800 318 P CB 0.999 32.786 31.700 0.145 0.000 1.066 319 V N -2.956 117.109 119.914 0.253 0.000 3.096 319 V HA 0.892 5.010 4.120 -0.005 0.000 0.319 319 V C -0.084 176.130 176.094 0.201 0.000 1.103 319 V CA -1.354 61.064 62.300 0.197 0.000 1.016 319 V CB 0.867 32.744 31.823 0.090 0.000 1.090 319 V HN 0.725 nan 8.190 nan 0.000 0.449 320 A N 0.625 123.360 122.820 -0.142 0.000 2.293 320 A HA 0.573 4.890 4.320 -0.005 0.000 0.302 320 A C -0.118 177.460 177.584 -0.010 0.000 1.119 320 A CA -0.619 51.258 52.037 -0.267 0.000 0.823 320 A CB 0.070 18.478 19.000 -0.986 0.000 1.097 320 A HN 0.948 nan 8.150 nan 0.000 0.491 321 D N 2.349 122.783 120.400 0.057 0.000 2.449 321 D HA 0.176 4.813 4.640 -0.005 0.000 0.236 321 D C -2.108 174.362 176.300 0.283 0.000 1.149 321 D CA -0.138 53.948 54.000 0.143 0.000 0.878 321 D CB 0.228 41.107 40.800 0.132 0.000 1.198 321 D HN 0.313 nan 8.370 nan 0.000 0.446 322 P HA -0.016 nan 4.420 nan 0.000 0.268 322 P C -0.922 176.475 177.300 0.162 0.000 1.204 322 P CA -0.094 63.096 63.100 0.150 0.000 0.768 322 P CB 0.243 31.995 31.700 0.087 0.000 0.842 323 Y N 2.566 122.786 120.300 -0.133 0.000 2.328 323 Y HA 0.294 4.841 4.550 -0.005 0.000 0.337 323 Y C -0.244 175.567 175.900 -0.149 0.000 0.966 323 Y CA -1.145 56.730 58.100 -0.375 0.000 1.136 323 Y CB 0.903 39.010 38.460 -0.588 0.000 1.170 323 Y HN 0.243 nan 8.280 nan 0.000 0.470 324 D N 5.625 125.691 120.400 -0.556 0.000 2.374 324 D HA 0.061 4.698 4.640 -0.005 0.000 0.240 324 D C -0.175 175.826 176.300 -0.498 0.000 1.229 324 D CA -0.014 53.773 54.000 -0.355 0.000 0.895 324 D CB 0.593 41.298 40.800 -0.158 0.000 1.046 324 D HN 0.779 nan 8.370 nan 0.000 0.498 325 Q N 1.888 121.474 119.800 -0.357 0.000 2.241 325 Q HA 0.119 4.456 4.340 -0.005 0.000 0.296 325 Q C 0.525 176.364 176.000 -0.269 0.000 0.889 325 Q CA -0.406 55.208 55.803 -0.316 0.000 1.089 325 Q CB 0.147 28.733 28.738 -0.254 0.000 1.195 325 Q HN 0.318 nan 8.270 nan 0.000 0.451 326 S N 0.496 116.144 115.700 -0.087 0.000 2.447 326 S HA -0.176 4.291 4.470 -0.005 0.000 0.233 326 S C 1.625 176.237 174.600 0.020 0.000 1.006 326 S CA 0.680 58.857 58.200 -0.038 0.000 0.957 326 S CB -0.901 62.306 63.200 0.012 0.000 0.773 326 S HN 0.644 nan 8.310 nan 0.000 0.507 327 F N 2.219 122.242 119.950 0.123 0.000 2.307 327 F HA 0.121 4.646 4.527 -0.004 0.000 0.301 327 F C 1.992 177.976 175.800 0.307 0.000 1.076 327 F CA 0.966 59.130 58.000 0.275 0.000 1.383 327 F CB -0.683 38.617 39.000 0.500 0.000 1.055 327 F HN 0.067 nan 8.300 nan 0.000 0.526 328 E N 0.401 120.223 120.200 -0.629 0.000 2.204 328 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 328 E C 1.680 178.218 176.600 -0.104 0.000 0.989 328 E CA 1.061 57.163 56.400 -0.497 0.000 0.824 328 E CB -0.339 29.022 29.700 -0.566 0.000 0.756 328 E HN 0.433 nan 8.360 nan 0.000 0.477 329 S N 0.300 115.972 115.700 -0.047 0.000 2.763 329 S HA 0.102 4.569 4.470 -0.005 0.000 0.237 329 S C 0.055 174.703 174.600 0.080 0.000 0.966 329 S CA -0.195 58.010 58.200 0.009 0.000 1.017 329 S CB -0.136 63.056 63.200 -0.013 0.000 0.780 329 S HN -0.068 nan 8.310 nan 0.000 0.476 330 R N 1.364 121.974 120.500 0.183 0.000 2.628 330 R HA 0.451 4.788 4.340 -0.005 0.000 0.288 330 R C -1.836 174.651 176.300 0.311 0.000 0.980 330 R CA -0.554 55.668 56.100 0.203 0.000 0.891 330 R CB 1.094 31.519 30.300 0.207 0.000 1.188 330 R HN 0.045 nan 8.270 nan 0.000 0.450 331 D N 4.007 124.518 120.400 0.186 0.000 2.454 331 D HA 0.332 4.969 4.640 -0.005 0.000 0.225 331 D C -0.211 176.155 176.300 0.110 0.000 1.081 331 D CA -0.080 54.049 54.000 0.214 0.000 0.864 331 D CB 0.951 41.824 40.800 0.123 0.000 1.040 331 D HN 0.227 nan 8.370 nan 0.000 0.517 332 L N 0.777 122.078 121.223 0.130 0.000 2.271 332 L HA 0.530 4.867 4.340 -0.005 0.000 0.265 332 L C 0.304 177.117 176.870 -0.096 0.000 1.013 332 L CA -1.204 53.475 54.840 -0.269 0.000 0.820 332 L CB 1.425 42.831 42.059 -1.090 0.000 1.352 332 L HN 0.023 nan 8.230 nan 0.000 0.443 333 L N 0.751 121.868 121.223 -0.177 0.000 2.418 333 L HA 0.218 4.555 4.340 -0.005 0.000 0.265 333 L C 1.240 178.122 176.870 0.021 0.000 1.143 333 L CA -0.215 54.598 54.840 -0.044 0.000 0.809 333 L CB 0.977 42.991 42.059 -0.074 0.000 1.124 333 L HN 0.554 nan 8.230 nan 0.000 0.456 334 I N 0.661 121.299 120.570 0.113 0.000 2.151 334 I HA -0.310 3.858 4.170 -0.005 0.000 0.243 334 I C 1.658 177.798 176.117 0.038 0.000 1.080 334 I CA 1.481 62.879 61.300 0.163 0.000 1.339 334 I CB -0.202 37.869 38.000 0.119 0.000 1.039 334 I HN 0.731 nan 8.210 nan 0.000 0.409 335 D N 0.470 120.842 120.400 -0.047 0.000 2.218 335 D HA -0.155 4.482 4.640 -0.005 0.000 0.204 335 D C 2.129 178.349 176.300 -0.133 0.000 0.976 335 D CA 0.967 54.902 54.000 -0.109 0.000 0.853 335 D CB -0.200 40.541 40.800 -0.099 0.000 0.939 335 D HN 0.466 nan 8.370 nan 0.000 0.481 336 E N -0.371 119.724 120.200 -0.176 0.000 2.028 336 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 336 E C 2.189 178.613 176.600 -0.292 0.000 0.988 336 E CA 0.671 56.900 56.400 -0.284 0.000 0.799 336 E CB -0.365 29.080 29.700 -0.425 0.000 0.755 336 E HN 0.455 nan 8.360 nan 0.000 0.447 337 W N 1.951 123.174 121.300 -0.127 0.000 2.350 337 W HA -0.126 4.531 4.660 -0.005 0.000 0.289 337 W C 2.513 178.981 176.519 -0.086 0.000 1.215 337 W CA 0.531 57.790 57.345 -0.144 0.000 1.236 337 W CB 0.009 29.465 29.460 -0.006 0.000 1.130 337 W HN 0.023 nan 8.180 nan 0.000 0.541 338 K N 0.161 120.572 120.400 0.018 0.000 2.062 338 K HA -0.165 4.153 4.320 -0.005 0.000 0.205 338 K C 2.287 178.898 176.600 0.017 0.000 1.051 338 K CA 1.569 57.691 56.287 -0.275 0.000 0.941 338 K CB -0.417 31.678 32.500 -0.675 0.000 0.719 338 K HN 0.031 nan 8.250 nan 0.000 0.440 339 S N 0.472 116.156 115.700 -0.027 0.000 2.387 339 S HA -0.063 4.404 4.470 -0.005 0.000 0.226 339 S C 1.934 176.577 174.600 0.071 0.000 1.026 339 S CA 0.470 58.678 58.200 0.014 0.000 0.972 339 S CB -0.099 63.065 63.200 -0.059 0.000 0.814 339 S HN 0.207 nan 8.310 nan 0.000 0.477 340 L N 1.851 123.073 121.223 -0.002 0.000 2.042 340 L HA -0.056 4.281 4.340 -0.005 0.000 0.210 340 L C 2.688 179.720 176.870 0.270 0.000 1.076 340 L CA 2.020 56.867 54.840 0.013 0.000 0.749 340 L CB -1.957 39.877 42.059 -0.376 0.000 0.893 340 L HN 0.346 nan 8.230 nan 0.000 0.432 341 T N -1.893 112.890 114.554 0.381 0.000 2.737 341 T HA -0.239 4.109 4.350 -0.005 0.000 0.265 341 T C 1.784 176.662 174.700 0.296 0.000 1.038 341 T CA 1.315 63.724 62.100 0.515 0.000 1.144 341 T CB -0.474 68.828 68.868 0.723 0.000 0.866 341 T HN 0.241 nan 8.240 nan 0.000 0.434 342 Y N 2.550 122.869 120.300 0.032 0.000 2.114 342 Y HA -0.246 4.301 4.550 -0.005 0.000 0.282 342 Y C 2.114 177.916 175.900 -0.163 0.000 1.165 342 Y CA 1.694 59.561 58.100 -0.390 0.000 1.148 342 Y CB -0.485 37.679 38.460 -0.494 0.000 0.972 342 Y HN 0.165 nan 8.280 nan 0.000 0.504 343 D N -0.042 120.387 120.400 0.047 0.000 2.133 343 D HA -0.185 4.452 4.640 -0.005 0.000 0.195 343 D C 1.998 178.291 176.300 -0.012 0.000 0.997 343 D CA 1.588 55.591 54.000 0.005 0.000 0.840 343 D CB -0.224 40.622 40.800 0.077 0.000 0.947 343 D HN 0.487 nan 8.370 nan 0.000 0.452 344 E N 0.356 120.591 120.200 0.059 0.000 2.150 344 E HA -0.070 4.277 4.350 -0.005 0.000 0.193 344 E C 2.441 179.064 176.600 0.038 0.000 0.985 344 E CA 0.162 56.604 56.400 0.070 0.000 0.814 344 E CB -0.098 29.656 29.700 0.089 0.000 0.752 344 E HN 0.175 nan 8.360 nan 0.000 0.466 345 V N 1.297 121.180 119.914 -0.051 0.000 2.270 345 V HA -0.239 3.879 4.120 -0.005 0.000 0.245 345 V C 2.349 178.412 176.094 -0.051 0.000 1.043 345 V CA 1.261 63.518 62.300 -0.072 0.000 1.014 345 V CB -0.358 31.347 31.823 -0.197 0.000 0.645 345 V HN 0.143 nan 8.190 nan 0.000 0.447 346 I N 1.126 121.570 120.570 -0.210 0.000 2.226 346 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 346 I C 2.530 178.634 176.117 -0.023 0.000 1.100 346 I CA 2.063 63.262 61.300 -0.169 0.000 1.374 346 I CB -0.584 37.236 38.000 -0.300 0.000 1.057 346 I HN 0.464 nan 8.210 nan 0.000 0.413 347 S N -0.416 115.287 115.700 0.005 0.000 2.603 347 S HA -0.035 4.432 4.470 -0.005 0.000 0.220 347 S C 0.907 175.553 174.600 0.076 0.000 0.967 347 S CA -0.454 57.767 58.200 0.035 0.000 0.920 347 S CB -1.055 62.164 63.200 0.032 0.000 0.773 347 S HN 0.207 nan 8.310 nan 0.000 0.529 348 F N 3.079 123.023 119.950 -0.009 0.000 2.602 348 F HA 0.335 4.859 4.527 -0.005 0.000 0.385 348 F C -0.343 175.468 175.800 0.019 0.000 1.063 348 F CA -0.393 57.614 58.000 0.012 0.000 1.233 348 F CB 0.507 39.519 39.000 0.021 0.000 1.067 348 F HN -0.058 nan 8.300 nan 0.000 0.564 349 V N 9.069 128.500 119.914 -0.804 0.000 2.334 349 V HA 0.303 4.421 4.120 -0.005 0.000 0.281 349 V C -1.790 173.640 176.094 -1.107 0.000 1.016 349 V CA -1.640 60.236 62.300 -0.707 0.000 0.832 349 V CB 0.934 32.566 31.823 -0.319 0.000 0.999 349 V HN 0.702 nan 8.190 nan 0.000 0.439 350 P HA 0.222 nan 4.420 nan 0.000 0.271 350 P C -2.531 174.649 177.300 -0.199 0.000 1.233 350 P CA -1.043 61.800 63.100 -0.428 0.000 0.789 350 P CB -0.155 31.570 31.700 0.041 0.000 0.951 351 P HA 0.148 nan 4.420 nan 0.000 0.269 351 P C -2.069 175.226 177.300 -0.009 0.000 1.209 351 P CA -0.679 62.414 63.100 -0.012 0.000 0.776 351 P CB -1.262 30.464 31.700 0.044 0.000 0.876 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 352 P CB 0.000 31.698 31.700 -0.004 0.000 0.726