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 1pp9_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 D N 0.817 121.213 120.400 -0.006 0.000 2.340 2 D HA 0.260 4.900 4.640 -0.000 0.000 0.220 2 D C 0.405 176.684 176.300 -0.034 0.000 1.039 2 D CA 0.228 54.214 54.000 -0.024 0.000 0.866 2 D CB -0.138 40.652 40.800 -0.017 0.000 0.913 2 D HN 0.425 nan 8.370 nan 0.000 0.523 3 L N 1.155 122.361 121.223 -0.029 0.000 2.439 3 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 3 L C 0.664 177.484 176.870 -0.084 0.000 1.179 3 L CA 0.146 54.962 54.840 -0.041 0.000 0.828 3 L CB 0.628 42.675 42.059 -0.020 0.000 1.106 3 L HN -0.214 nan 8.230 nan 0.000 0.467 4 E N 2.480 122.605 120.200 -0.126 0.000 2.238 4 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 4 E C -1.349 175.078 176.600 -0.289 0.000 0.887 4 E CA -0.916 55.342 56.400 -0.236 0.000 0.769 4 E CB 2.986 32.481 29.700 -0.342 0.000 1.187 4 E HN 0.204 nan 8.360 nan 0.000 0.416 5 L N 2.740 123.786 121.223 -0.294 0.000 2.319 5 L HA 0.348 4.687 4.340 -0.000 0.000 0.281 5 L C -1.316 175.486 176.870 -0.115 0.000 1.005 5 L CA -0.320 54.382 54.840 -0.230 0.000 0.828 5 L CB 0.649 42.498 42.059 -0.350 0.000 1.227 5 L HN 0.543 nan 8.230 nan 0.000 0.415 6 H N 4.976 124.148 119.070 0.170 0.000 2.481 6 H HA 0.493 5.048 4.556 -0.000 0.000 0.339 6 H C -2.092 173.475 175.328 0.398 0.000 1.131 6 H CA -1.403 54.797 56.048 0.252 0.000 1.301 6 H CB 0.751 30.599 29.762 0.143 0.000 1.476 6 H HN 0.526 nan 8.280 nan 0.000 0.529 7 P HA 0.086 nan 4.420 nan 0.000 0.275 7 P C -2.495 174.959 177.300 0.258 0.000 1.228 7 P CA -1.283 62.032 63.100 0.358 0.000 0.786 7 P CB 0.828 32.685 31.700 0.261 0.000 0.927 8 P HA 0.175 nan 4.420 nan 0.000 0.279 8 P C -0.560 176.721 177.300 -0.031 0.000 1.276 8 P CA -0.435 62.672 63.100 0.012 0.000 0.801 8 P CB 0.597 32.224 31.700 -0.122 0.000 1.127 9 S N 0.072 115.708 115.700 -0.107 0.000 2.410 9 S HA 0.320 4.789 4.470 -0.000 0.000 0.304 9 S C -0.447 174.012 174.600 -0.235 0.000 1.095 9 S CA -0.181 57.992 58.200 -0.044 0.000 1.089 9 S CB -0.615 62.585 63.200 -0.000 0.000 0.968 9 S HN 0.218 nan 8.310 nan 0.000 0.480 10 Y N 3.863 124.067 120.300 -0.159 0.000 2.304 10 Y HA 0.294 4.843 4.550 -0.000 0.000 0.327 10 Y C -1.617 173.959 175.900 -0.540 0.000 1.209 10 Y CA -2.038 55.748 58.100 -0.523 0.000 1.299 10 Y CB 0.539 38.355 38.460 -1.074 0.000 1.249 10 Y HN 0.432 nan 8.280 nan 0.000 0.519 11 P HA -0.005 nan 4.420 nan 0.000 0.225 11 P C -1.187 175.967 177.300 -0.244 0.000 1.813 11 P CA -0.296 62.673 63.100 -0.218 0.000 1.013 11 P CB -0.592 31.013 31.700 -0.159 0.000 1.961 12 W N 1.306 122.511 121.300 -0.158 0.000 2.231 12 W HA -0.010 4.649 4.660 -0.001 0.000 0.341 12 W C 1.883 178.265 176.519 -0.229 0.000 1.298 12 W CA 0.142 57.320 57.345 -0.278 0.000 1.266 12 W CB -0.198 28.878 29.460 -0.641 0.000 1.172 12 W HN 0.261 nan 8.180 nan 0.000 0.568 13 S N 0.360 116.129 115.700 0.114 0.000 2.555 13 S HA -0.195 4.274 4.470 -0.000 0.000 0.230 13 S C 1.091 175.793 174.600 0.170 0.000 0.978 13 S CA 1.161 59.432 58.200 0.117 0.000 0.934 13 S CB -0.676 62.604 63.200 0.134 0.000 0.766 13 S HN 0.706 nan 8.310 nan 0.000 0.533 14 H N -0.356 118.828 119.070 0.191 0.000 2.542 14 H HA 0.431 4.987 4.556 -0.001 0.000 0.283 14 H C 1.700 177.155 175.328 0.212 0.000 1.059 14 H CA -0.300 55.856 56.048 0.180 0.000 1.162 14 H CB -0.187 29.597 29.762 0.036 0.000 1.539 14 H HN 0.371 nan 8.280 nan 0.000 0.543 15 R N 1.682 122.182 120.500 -0.000 0.000 2.075 15 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 15 R C 1.177 177.534 176.300 0.096 0.000 1.126 15 R CA 0.900 57.031 56.100 0.051 0.000 0.963 15 R CB -0.332 30.004 30.300 0.061 0.000 0.858 15 R HN 0.329 nan 8.270 nan 0.000 0.435 16 G N 0.390 109.242 108.800 0.088 0.000 2.630 16 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.236 16 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.236 16 G C 0.772 175.717 174.900 0.076 0.000 1.248 16 G CA -0.578 44.565 45.100 0.072 0.000 0.844 16 G HN 0.178 nan 8.290 nan 0.000 0.588 17 L N 0.471 121.722 121.223 0.047 0.000 2.079 17 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 17 L C 2.285 179.168 176.870 0.022 0.000 1.081 17 L CA 1.466 56.323 54.840 0.028 0.000 0.752 17 L CB -0.267 41.801 42.059 0.015 0.000 0.896 17 L HN 0.482 nan 8.230 nan 0.000 0.433 18 L N -1.417 119.827 121.223 0.035 0.000 2.769 18 L HA 0.138 4.477 4.340 -0.000 0.000 0.240 18 L C 0.492 177.402 176.870 0.066 0.000 1.163 18 L CA -0.218 54.643 54.840 0.035 0.000 0.962 18 L CB 0.422 42.498 42.059 0.028 0.000 1.258 18 L HN -0.014 nan 8.230 nan 0.000 0.513 19 S N 0.684 116.444 115.700 0.100 0.000 2.465 19 S HA 0.269 4.739 4.470 -0.000 0.000 0.279 19 S C 0.549 175.305 174.600 0.261 0.000 1.201 19 S CA -0.496 57.796 58.200 0.154 0.000 1.053 19 S CB 1.206 64.499 63.200 0.154 0.000 0.953 19 S HN 0.386 nan 8.310 nan 0.000 0.488 20 S N 3.933 119.779 115.700 0.242 0.000 2.655 20 S HA 0.534 5.004 4.470 -0.000 0.000 0.265 20 S C 0.121 174.918 174.600 0.328 0.000 1.240 20 S CA -0.853 57.541 58.200 0.324 0.000 0.986 20 S CB 0.126 63.465 63.200 0.232 0.000 0.985 20 S HN 0.536 nan 8.310 nan 0.000 0.562 21 L N 1.006 122.388 121.223 0.265 0.000 2.453 21 L HA 0.307 4.646 4.340 -0.000 0.000 0.261 21 L C 0.546 177.523 176.870 0.178 0.000 1.179 21 L CA -0.337 54.534 54.840 0.052 0.000 0.813 21 L CB 0.349 42.275 42.059 -0.221 0.000 1.110 21 L HN 0.733 nan 8.230 nan 0.000 0.466 22 D N 0.203 120.670 120.400 0.113 0.000 2.380 22 D HA 0.057 4.697 4.640 -0.000 0.000 0.230 22 D C 0.961 177.297 176.300 0.060 0.000 1.154 22 D CA -0.027 54.049 54.000 0.127 0.000 0.859 22 D CB 0.582 41.444 40.800 0.102 0.000 1.045 22 D HN 0.451 nan 8.370 nan 0.000 0.495 23 H N 1.954 120.994 119.070 -0.050 0.000 2.491 23 H HA -0.057 4.499 4.556 -0.000 0.000 0.290 23 H C 1.125 176.372 175.328 -0.134 0.000 1.050 23 H CA 0.916 56.898 56.048 -0.110 0.000 1.309 23 H CB 0.596 30.282 29.762 -0.125 0.000 1.392 23 H HN 0.385 nan 8.280 nan 0.000 0.554 24 T N -0.384 114.166 114.554 -0.006 0.000 2.857 24 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 24 T C 2.238 176.878 174.700 -0.101 0.000 1.048 24 T CA 1.175 63.230 62.100 -0.076 0.000 1.139 24 T CB -0.099 68.731 68.868 -0.063 0.000 0.874 24 T HN 0.251 nan 8.240 nan 0.000 0.455 25 S N 0.444 116.107 115.700 -0.061 0.000 2.428 25 S HA 0.048 4.518 4.470 -0.000 0.000 0.230 25 S C 1.985 176.570 174.600 -0.025 0.000 1.014 25 S CA 0.465 58.635 58.200 -0.050 0.000 0.957 25 S CB -0.421 62.791 63.200 0.020 0.000 0.784 25 S HN 0.439 nan 8.310 nan 0.000 0.499 26 I N 0.986 121.517 120.570 -0.064 0.000 2.202 26 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 26 I C 2.803 178.933 176.117 0.023 0.000 1.091 26 I CA 1.213 62.500 61.300 -0.022 0.000 1.368 26 I CB -0.398 37.429 38.000 -0.288 0.000 1.058 26 I HN 0.298 nan 8.210 nan 0.000 0.410 27 R N 1.172 121.597 120.500 -0.124 0.000 2.083 27 R HA -0.186 4.153 4.340 -0.000 0.000 0.237 27 R C 2.478 178.779 176.300 0.001 0.000 1.137 27 R CA 1.649 57.641 56.100 -0.179 0.000 0.951 27 R CB -0.121 29.958 30.300 -0.367 0.000 0.851 27 R HN 0.274 nan 8.270 nan 0.000 0.434 28 R N -0.866 119.596 120.500 -0.064 0.000 2.092 28 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 28 R C 2.332 178.690 176.300 0.096 0.000 1.119 28 R CA 1.170 57.228 56.100 -0.070 0.000 0.970 28 R CB -0.390 29.561 30.300 -0.580 0.000 0.864 28 R HN 0.402 nan 8.270 nan 0.000 0.440 29 G N 0.580 109.421 108.800 0.068 0.000 2.432 29 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.219 29 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.219 29 G C 1.210 175.995 174.900 -0.191 0.000 1.135 29 G CA 0.352 45.524 45.100 0.120 0.000 0.767 29 G HN 0.322 nan 8.290 nan 0.000 0.550 30 F N 1.195 120.833 119.950 -0.520 0.000 2.186 30 F HA 0.013 4.539 4.527 -0.000 0.000 0.299 30 F C 2.780 178.386 175.800 -0.322 0.000 1.090 30 F CA 1.630 59.076 58.000 -0.924 0.000 1.307 30 F CB -0.143 38.601 39.000 -0.428 0.000 1.019 30 F HN 0.199 nan 8.300 nan 0.000 0.489 31 Q N -0.099 119.597 119.800 -0.173 0.000 2.124 31 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 31 Q C 2.313 178.160 176.000 -0.257 0.000 0.977 31 Q CA 1.859 57.559 55.803 -0.171 0.000 0.850 31 Q CB -0.321 28.516 28.738 0.166 0.000 0.901 31 Q HN 0.382 nan 8.270 nan 0.000 0.429 32 V N 0.059 119.899 119.914 -0.123 0.000 2.270 32 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 32 V C 1.919 177.886 176.094 -0.212 0.000 1.043 32 V CA 1.972 64.200 62.300 -0.120 0.000 1.014 32 V CB -0.749 31.094 31.823 0.033 0.000 0.645 32 V HN 0.398 nan 8.190 nan 0.000 0.447 33 Y N 1.528 121.629 120.300 -0.332 0.000 2.114 33 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 33 Y C 2.650 178.327 175.900 -0.370 0.000 1.165 33 Y CA 2.432 60.363 58.100 -0.282 0.000 1.148 33 Y CB -0.384 37.914 38.460 -0.270 0.000 0.972 33 Y HN 0.194 nan 8.280 nan 0.000 0.504 34 K N -0.470 119.445 120.400 -0.808 0.000 2.002 34 K HA -0.284 4.035 4.320 -0.000 0.000 0.209 34 K C 2.257 178.531 176.600 -0.544 0.000 1.048 34 K CA 1.972 57.776 56.287 -0.805 0.000 0.930 34 K CB -0.274 31.679 32.500 -0.911 0.000 0.714 34 K HN 0.288 nan 8.250 nan 0.000 0.438 35 Q N -0.097 119.449 119.800 -0.424 0.000 2.123 35 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 35 Q C 1.775 177.607 176.000 -0.279 0.000 0.966 35 Q CA 1.403 57.023 55.803 -0.305 0.000 0.845 35 Q CB 0.411 28.989 28.738 -0.267 0.000 0.907 35 Q HN 0.260 nan 8.270 nan 0.000 0.439 36 V N -2.011 117.726 119.914 -0.294 0.000 2.743 36 V HA -0.080 4.039 4.120 -0.000 0.000 0.237 36 V C 2.014 177.988 176.094 -0.200 0.000 1.113 36 V CA 1.069 63.232 62.300 -0.228 0.000 1.141 36 V CB -0.177 31.524 31.823 -0.203 0.000 0.873 36 V HN 0.322 nan 8.190 nan 0.000 0.486 37 C N 1.244 120.404 119.300 -0.233 0.000 2.467 37 C HA -0.025 4.434 4.460 -0.000 0.000 0.279 37 C C 3.165 178.028 174.990 -0.213 0.000 1.347 37 C CA 0.731 59.681 59.018 -0.113 0.000 1.748 37 C CB -0.989 26.776 27.740 0.042 0.000 1.977 37 C HN 0.695 nan 8.230 nan 0.000 0.501 38 S N 2.589 117.891 115.700 -0.664 0.000 2.465 38 S HA -0.156 4.313 4.470 -0.000 0.000 0.241 38 S C 1.675 176.119 174.600 -0.260 0.000 1.000 38 S CA 1.700 59.555 58.200 -0.576 0.000 0.964 38 S CB -0.777 61.941 63.200 -0.802 0.000 0.763 38 S HN 0.779 nan 8.310 nan 0.000 0.512 39 S N -0.455 115.114 115.700 -0.219 0.000 2.481 39 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 39 S C 1.560 176.049 174.600 -0.185 0.000 0.996 39 S CA 0.558 58.645 58.200 -0.188 0.000 0.942 39 S CB -0.762 62.354 63.200 -0.141 0.000 0.768 39 S HN 0.701 nan 8.310 nan 0.000 0.520 40 C N -0.113 119.133 119.300 -0.089 0.000 3.480 40 C HA 0.405 4.864 4.460 -0.000 0.000 0.480 40 C C 0.447 175.425 174.990 -0.020 0.000 1.410 40 C CA -0.534 58.476 59.018 -0.013 0.000 2.172 40 C CB -0.463 27.250 27.740 -0.045 0.000 3.162 40 C HN 0.560 nan 8.230 nan 0.000 0.635 41 H N 1.700 120.837 119.070 0.112 0.000 2.459 41 H HA 0.422 4.977 4.556 -0.001 0.000 0.332 41 H C 0.010 175.480 175.328 0.236 0.000 1.094 41 H CA 0.348 56.513 56.048 0.194 0.000 1.224 41 H CB 1.813 31.718 29.762 0.238 0.000 1.449 41 H HN 0.379 nan 8.280 nan 0.000 0.484 42 S N 2.332 118.229 115.700 0.328 0.000 2.669 42 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 42 S C 0.346 175.105 174.600 0.265 0.000 1.225 42 S CA -0.921 57.441 58.200 0.269 0.000 0.991 42 S CB 1.746 65.037 63.200 0.152 0.000 0.987 42 S HN 0.701 nan 8.310 nan 0.000 0.552 43 M N 1.484 121.206 119.600 0.203 0.000 3.093 43 M HA 0.267 4.746 4.480 -0.000 0.000 0.336 43 M C -0.837 175.451 176.300 -0.020 0.000 1.637 43 M CA -0.258 55.076 55.300 0.057 0.000 0.543 43 M CB 0.526 33.132 32.600 0.010 0.000 1.571 43 M HN 0.688 nan 8.290 nan 0.000 0.431 44 D N 0.871 121.165 120.400 -0.177 0.000 2.309 44 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 44 D C 0.419 176.443 176.300 -0.460 0.000 0.968 44 D CA 1.529 55.310 54.000 -0.365 0.000 0.882 44 D CB 0.105 40.550 40.800 -0.592 0.000 0.918 44 D HN 0.571 nan 8.370 nan 0.000 0.503 45 Y N -0.339 119.944 120.300 -0.027 0.000 2.507 45 Y HA 0.222 4.772 4.550 -0.000 0.000 0.254 45 Y C 0.373 176.293 175.900 0.034 0.000 1.171 45 Y CA -0.353 57.743 58.100 -0.007 0.000 1.238 45 Y CB 0.533 38.917 38.460 -0.126 0.000 1.148 45 Y HN -0.304 nan 8.280 nan 0.000 0.525 46 V N 0.611 120.501 119.914 -0.039 0.000 2.495 46 V HA 0.826 4.946 4.120 -0.000 0.000 0.298 46 V C 0.071 175.696 176.094 -0.781 0.000 1.031 46 V CA -1.204 60.894 62.300 -0.337 0.000 0.871 46 V CB 1.162 32.604 31.823 -0.635 0.000 0.988 46 V HN 0.163 nan 8.190 nan 0.000 0.432 47 A N 2.772 125.216 122.820 -0.627 0.000 2.322 47 A HA 0.729 5.048 4.320 -0.000 0.000 0.327 47 A C 0.152 177.440 177.584 -0.493 0.000 1.134 47 A CA -0.456 51.039 52.037 -0.902 0.000 0.831 47 A CB 0.631 18.892 19.000 -1.232 0.000 1.288 47 A HN 0.737 nan 8.150 nan 0.000 0.472 48 Y N 0.617 120.886 120.300 -0.051 0.000 2.256 48 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 48 Y C 2.654 178.550 175.900 -0.007 0.000 1.155 48 Y CA 2.475 60.653 58.100 0.131 0.000 1.203 48 Y CB -0.286 38.233 38.460 0.097 0.000 0.980 48 Y HN 0.816 nan 8.280 nan 0.000 0.530 49 R N -0.577 119.915 120.500 -0.013 0.000 2.152 49 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 49 R C 1.353 177.657 176.300 0.005 0.000 1.117 49 R CA 2.031 58.101 56.100 -0.050 0.000 0.981 49 R CB -1.162 29.050 30.300 -0.147 0.000 0.870 49 R HN 0.449 nan 8.270 nan 0.000 0.451 50 H N 0.608 119.713 119.070 0.058 0.000 2.491 50 H HA 0.053 4.609 4.556 -0.000 0.000 0.290 50 H C 1.828 177.318 175.328 0.270 0.000 1.050 50 H CA 1.067 57.219 56.048 0.174 0.000 1.309 50 H CB 0.116 29.976 29.762 0.163 0.000 1.392 50 H HN 0.133 nan 8.280 nan 0.000 0.554 51 L N 0.307 121.691 121.223 0.267 0.000 2.240 51 L HA -0.016 4.323 4.340 -0.000 0.000 0.211 51 L C 0.427 177.338 176.870 0.068 0.000 1.106 51 L CA -0.077 54.816 54.840 0.089 0.000 0.793 51 L CB 0.142 42.241 42.059 0.066 0.000 0.927 51 L HN 0.008 nan 8.230 nan 0.000 0.446 52 V N 1.568 121.542 119.914 0.100 0.000 2.509 52 V HA 0.122 4.242 4.120 -0.000 0.000 0.297 52 V C 1.391 177.521 176.094 0.061 0.000 1.014 52 V CA 1.086 63.431 62.300 0.075 0.000 1.127 52 V CB -0.019 31.842 31.823 0.063 0.000 0.925 52 V HN 0.647 nan 8.190 nan 0.000 0.480 53 G N 3.548 112.368 108.800 0.033 0.000 2.162 53 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 53 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 53 G C 0.411 175.322 174.900 0.019 0.000 0.976 53 G CA 0.387 45.497 45.100 0.017 0.000 0.655 53 G HN 0.665 nan 8.290 nan 0.000 0.533 54 V N -0.786 119.126 119.914 -0.003 0.000 2.854 54 V HA 0.110 4.229 4.120 -0.000 0.000 0.236 54 V C 2.319 178.368 176.094 -0.075 0.000 1.157 54 V CA 2.050 64.334 62.300 -0.028 0.000 1.187 54 V CB 0.672 32.325 31.823 -0.282 0.000 0.949 54 V HN 1.212 nan 8.190 nan 0.000 0.488 55 C N -2.777 116.386 119.300 -0.228 0.000 4.015 55 C HA 0.561 5.021 4.460 -0.000 0.000 0.323 55 C C -0.045 174.578 174.990 -0.612 0.000 1.724 55 C CA -0.622 58.167 59.018 -0.382 0.000 1.828 55 C CB -0.928 26.523 27.740 -0.481 0.000 3.083 55 C HN 0.353 nan 8.230 nan 0.000 0.640 56 Y N 1.520 121.750 120.300 -0.117 0.000 2.571 56 Y HA 0.586 5.136 4.550 -0.001 0.000 0.341 56 Y C 0.618 176.484 175.900 -0.057 0.000 1.076 56 Y CA -0.092 57.954 58.100 -0.090 0.000 1.029 56 Y CB 1.327 39.711 38.460 -0.127 0.000 1.308 56 Y HN 0.192 nan 8.280 nan 0.000 0.461 57 T N -2.833 111.801 114.554 0.133 0.000 2.788 57 T HA 0.161 4.511 4.350 -0.000 0.000 0.280 57 T C 1.064 175.802 174.700 0.064 0.000 0.984 57 T CA -0.144 61.995 62.100 0.066 0.000 0.972 57 T CB 1.179 70.073 68.868 0.045 0.000 1.039 57 T HN 0.875 nan 8.240 nan 0.000 0.530 58 E N 0.110 120.332 120.200 0.036 0.000 2.110 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 58 E C 1.359 177.965 176.600 0.011 0.000 0.988 58 E CA 1.536 57.950 56.400 0.024 0.000 0.804 58 E CB -0.136 29.573 29.700 0.015 0.000 0.745 58 E HN 0.675 nan 8.360 nan 0.000 0.458 59 D N 0.346 120.752 120.400 0.010 0.000 2.149 59 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 59 D C 1.747 178.039 176.300 -0.013 0.000 0.972 59 D CA 0.900 54.898 54.000 -0.003 0.000 0.835 59 D CB -0.080 40.721 40.800 0.001 0.000 0.966 59 D HN 0.358 nan 8.370 nan 0.000 0.476 60 E N 0.808 121.016 120.200 0.013 0.000 2.077 60 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 60 E C 2.114 178.650 176.600 -0.106 0.000 0.989 60 E CA 0.951 57.349 56.400 -0.003 0.000 0.800 60 E CB -0.016 29.764 29.700 0.133 0.000 0.746 60 E HN 0.155 nan 8.360 nan 0.000 0.452 61 A N 1.571 124.347 122.820 -0.073 0.000 1.933 61 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 61 A C 1.962 179.475 177.584 -0.118 0.000 1.175 61 A CA 1.288 53.264 52.037 -0.103 0.000 0.628 61 A CB -0.236 18.768 19.000 0.007 0.000 0.814 61 A HN 0.031 nan 8.150 nan 0.000 0.444 62 K N -0.442 119.905 120.400 -0.088 0.000 2.026 62 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 62 K C 2.361 178.870 176.600 -0.152 0.000 1.048 62 K CA 1.155 57.378 56.287 -0.107 0.000 0.929 62 K CB -0.351 32.112 32.500 -0.062 0.000 0.713 62 K HN 0.431 nan 8.250 nan 0.000 0.439 63 A N 1.488 124.234 122.820 -0.122 0.000 1.940 63 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 63 A C 2.130 179.612 177.584 -0.170 0.000 1.176 63 A CA 1.320 53.286 52.037 -0.119 0.000 0.631 63 A CB -0.626 18.325 19.000 -0.080 0.000 0.814 63 A HN 0.181 nan 8.150 nan 0.000 0.446 64 L N -1.021 120.070 121.223 -0.220 0.000 2.056 64 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 64 L C 3.104 179.701 176.870 -0.455 0.000 1.078 64 L CA 1.047 55.741 54.840 -0.243 0.000 0.749 64 L CB -0.513 41.413 42.059 -0.222 0.000 0.901 64 L HN 0.444 nan 8.230 nan 0.000 0.433 65 A N -0.169 122.208 122.820 -0.739 0.000 1.933 65 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 65 A C 2.059 179.352 177.584 -0.485 0.000 1.175 65 A CA 1.501 52.868 52.037 -1.117 0.000 0.628 65 A CB -0.395 18.116 19.000 -0.816 0.000 0.814 65 A HN 0.448 nan 8.150 nan 0.000 0.444 66 E N -0.261 119.767 120.200 -0.288 0.000 2.418 66 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 66 E C 1.373 177.901 176.600 -0.121 0.000 1.026 66 E CA 0.497 56.802 56.400 -0.158 0.000 0.862 66 E CB -0.044 29.589 29.700 -0.111 0.000 0.799 66 E HN 0.701 nan 8.360 nan 0.000 0.518 67 E N 0.447 120.562 120.200 -0.142 0.000 2.478 67 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 67 E C 0.375 176.938 176.600 -0.062 0.000 1.046 67 E CA 0.207 56.554 56.400 -0.089 0.000 0.870 67 E CB 0.416 30.067 29.700 -0.082 0.000 0.818 67 E HN 0.076 nan 8.360 nan 0.000 0.527 68 V N -2.212 117.663 119.914 -0.065 0.000 3.001 68 V HA 0.445 4.565 4.120 -0.000 0.000 0.314 68 V C -0.640 175.451 176.094 -0.005 0.000 1.099 68 V CA -1.077 61.214 62.300 -0.014 0.000 0.989 68 V CB 2.440 34.290 31.823 0.045 0.000 1.040 68 V HN -0.207 nan 8.190 nan 0.000 0.434 69 E N 1.787 121.995 120.200 0.013 0.000 2.179 69 E HA 0.632 4.982 4.350 -0.000 0.000 0.275 69 E C -0.706 175.913 176.600 0.031 0.000 0.945 69 E CA -0.361 56.051 56.400 0.020 0.000 0.792 69 E CB 2.201 31.913 29.700 0.019 0.000 1.125 69 E HN 1.057 nan 8.360 nan 0.000 0.397 70 V N -0.082 119.849 119.914 0.029 0.000 2.914 70 V HA 0.450 4.570 4.120 -0.000 0.000 0.314 70 V C -0.222 175.853 176.094 -0.031 0.000 1.084 70 V CA -1.070 61.243 62.300 0.023 0.000 0.963 70 V CB 1.966 33.821 31.823 0.054 0.000 1.025 70 V HN 0.643 nan 8.190 nan 0.000 0.432 71 Q N 1.574 121.341 119.800 -0.055 0.000 2.293 71 Q HA 0.412 4.752 4.340 -0.000 0.000 0.251 71 Q C -1.125 174.737 176.000 -0.230 0.000 0.930 71 Q CA -0.066 55.654 55.803 -0.139 0.000 0.893 71 Q CB 1.209 29.890 28.738 -0.095 0.000 1.215 71 Q HN 0.973 nan 8.270 nan 0.000 0.425 72 D N 0.585 120.688 120.400 -0.495 0.000 2.626 72 D HA 0.751 5.391 4.640 -0.000 0.000 0.278 72 D C -0.854 174.950 176.300 -0.827 0.000 1.211 72 D CA 0.687 54.332 54.000 -0.591 0.000 0.903 72 D CB 1.948 42.383 40.800 -0.607 0.000 1.408 72 D HN 0.798 nan 8.370 nan 0.000 0.454 73 G N 0.351 108.878 108.800 -0.456 0.000 2.331 73 G HA2 0.124 4.084 3.960 -0.000 0.000 0.402 73 G HA3 0.124 4.084 3.960 -0.000 0.000 0.402 73 G C -2.825 172.068 174.900 -0.011 0.000 1.275 73 G CA -0.813 44.212 45.100 -0.125 0.000 1.003 73 G HN 0.485 nan 8.290 nan 0.000 0.500 74 P HA 0.332 nan 4.420 nan 0.000 0.272 74 P C -0.028 177.395 177.300 0.205 0.000 1.230 74 P CA -0.453 62.715 63.100 0.114 0.000 0.788 74 P CB 0.506 32.250 31.700 0.074 0.000 0.949 75 N N 0.126 118.978 118.700 0.254 0.000 2.514 75 N HA 0.046 4.786 4.740 -0.000 0.000 0.299 75 N C 0.827 176.391 175.510 0.089 0.000 1.292 75 N CA -0.497 52.666 53.050 0.188 0.000 0.963 75 N CB -0.415 38.122 38.487 0.082 0.000 1.124 75 N HN 0.524 nan 8.380 nan 0.000 0.580 76 E N -1.914 118.309 120.200 0.039 0.000 2.478 76 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 76 E C -0.365 176.250 176.600 0.025 0.000 1.046 76 E CA 0.901 57.317 56.400 0.026 0.000 0.870 76 E CB -0.308 29.395 29.700 0.007 0.000 0.818 76 E HN 0.452 nan 8.360 nan 0.000 0.527 77 D N 0.192 120.611 120.400 0.031 0.000 2.369 77 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 77 D C 0.990 177.314 176.300 0.040 0.000 1.077 77 D CA 0.634 54.651 54.000 0.029 0.000 0.842 77 D CB 0.867 41.680 40.800 0.022 0.000 0.947 77 D HN 0.379 nan 8.370 nan 0.000 0.509 78 G N 2.184 111.016 108.800 0.053 0.000 2.143 78 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 78 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 78 G C 0.096 175.035 174.900 0.065 0.000 0.991 78 G CA 0.477 45.610 45.100 0.054 0.000 0.689 78 G HN 0.498 nan 8.290 nan 0.000 0.522 79 E N -0.081 120.175 120.200 0.093 0.000 2.221 79 E HA 0.747 5.096 4.350 -0.000 0.000 0.268 79 E C 0.208 176.908 176.600 0.166 0.000 0.933 79 E CA -1.388 55.075 56.400 0.105 0.000 0.809 79 E CB 1.109 30.866 29.700 0.095 0.000 1.190 79 E HN 0.019 nan 8.360 nan 0.000 0.406 80 M N 2.259 121.924 119.600 0.108 0.000 2.291 80 M HA 0.416 4.895 4.480 -0.000 0.000 0.324 80 M C -0.314 176.069 176.300 0.138 0.000 1.148 80 M CA -0.481 54.843 55.300 0.041 0.000 1.104 80 M CB 0.007 32.588 32.600 -0.032 0.000 1.483 80 M HN 0.684 nan 8.290 nan 0.000 0.467 81 F N -0.718 119.242 119.950 0.016 0.000 2.711 81 F HA 0.768 5.295 4.527 -0.001 0.000 0.313 81 F C -1.356 174.453 175.800 0.016 0.000 1.141 81 F CA -1.427 56.581 58.000 0.014 0.000 0.941 81 F CB 1.111 40.118 39.000 0.011 0.000 1.349 81 F HN 0.287 nan 8.300 nan 0.000 0.464 82 M N 2.108 121.843 119.600 0.225 0.000 2.423 82 M HA 0.642 5.122 4.480 -0.000 0.000 0.335 82 M C -0.594 175.845 176.300 0.232 0.000 1.177 82 M CA -0.416 54.953 55.300 0.116 0.000 1.038 82 M CB 1.983 34.632 32.600 0.082 0.000 1.641 82 M HN 0.969 nan 8.290 nan 0.000 0.455 83 R N 0.612 121.191 120.500 0.131 0.000 2.734 83 R HA 0.793 5.132 4.340 -0.000 0.000 0.271 83 R C -3.223 173.117 176.300 0.067 0.000 1.021 83 R CA -1.722 54.465 56.100 0.145 0.000 0.893 83 R CB 0.585 31.014 30.300 0.215 0.000 1.244 83 R HN 0.226 nan 8.270 nan 0.000 0.464 84 P HA 0.130 nan 4.420 nan 0.000 0.272 84 P C -0.155 177.142 177.300 -0.005 0.000 1.223 84 P CA 0.037 63.140 63.100 0.005 0.000 0.784 84 P CB 0.796 32.490 31.700 -0.009 0.000 0.923 85 G N 1.949 110.725 108.800 -0.039 0.000 2.636 85 G HA2 0.410 4.370 3.960 -0.000 0.000 0.246 85 G HA3 0.410 4.370 3.960 -0.000 0.000 0.246 85 G C -0.565 174.285 174.900 -0.084 0.000 1.216 85 G CA -0.440 44.633 45.100 -0.045 0.000 0.854 85 G HN 0.539 nan 8.290 nan 0.000 0.572 86 K N -0.129 120.248 120.400 -0.038 0.000 2.439 86 K HA 0.431 4.750 4.320 -0.000 0.000 0.260 86 K C 0.850 177.452 176.600 0.004 0.000 1.032 86 K CA -1.037 55.227 56.287 -0.039 0.000 0.882 86 K CB 1.401 33.899 32.500 -0.003 0.000 1.420 86 K HN 0.229 nan 8.250 nan 0.000 0.455 87 L N 1.003 122.227 121.223 0.001 0.000 2.129 87 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 87 L C 2.327 179.208 176.870 0.018 0.000 1.087 87 L CA 2.100 56.964 54.840 0.041 0.000 0.757 87 L CB -0.568 41.495 42.059 0.007 0.000 0.896 87 L HN 0.882 nan 8.230 nan 0.000 0.434 88 S N -2.487 113.211 115.700 -0.003 0.000 2.561 88 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 88 S C 0.592 175.163 174.600 -0.048 0.000 0.977 88 S CA -0.171 57.999 58.200 -0.049 0.000 0.926 88 S CB -0.377 62.822 63.200 -0.001 0.000 0.769 88 S HN 0.260 nan 8.310 nan 0.000 0.533 89 D N 1.323 121.762 120.400 0.065 0.000 2.341 89 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 89 D C -0.501 175.822 176.300 0.038 0.000 1.106 89 D CA -0.015 54.073 54.000 0.146 0.000 0.905 89 D CB 0.437 41.387 40.800 0.250 0.000 1.202 89 D HN 0.247 nan 8.370 nan 0.000 0.426 90 Y N 0.449 120.803 120.300 0.090 0.000 2.300 90 Y HA 0.136 4.686 4.550 -0.000 0.000 0.328 90 Y C 0.858 176.830 175.900 0.121 0.000 1.270 90 Y CA -0.592 57.502 58.100 -0.010 0.000 1.352 90 Y CB 0.436 38.876 38.460 -0.033 0.000 1.286 90 Y HN 0.193 nan 8.280 nan 0.000 0.536 91 F N 2.489 122.441 119.950 0.005 0.000 2.608 91 F HA 0.107 4.634 4.527 -0.000 0.000 0.380 91 F C -1.694 174.178 175.800 0.121 0.000 1.083 91 F CA -3.008 54.992 58.000 -0.001 0.000 1.266 91 F CB -0.869 38.173 39.000 0.070 0.000 1.076 91 F HN 0.234 nan 8.300 nan 0.000 0.574 92 P HA -0.002 nan 4.420 nan 0.000 0.264 92 P C -0.598 176.789 177.300 0.144 0.000 1.183 92 P CA 0.100 63.316 63.100 0.192 0.000 0.763 92 P CB 0.396 32.181 31.700 0.141 0.000 0.807 93 K N 4.858 125.310 120.400 0.088 0.000 2.205 93 K HA 0.171 4.491 4.320 -0.000 0.000 0.279 93 K C -1.229 175.340 176.600 -0.050 0.000 1.027 93 K CA -1.326 54.991 56.287 0.050 0.000 0.932 93 K CB 0.472 33.002 32.500 0.049 0.000 1.032 93 K HN 0.409 nan 8.250 nan 0.000 0.466 94 P HA -0.102 nan 4.420 nan 0.000 0.225 94 P C -0.633 176.248 177.300 -0.698 0.000 1.156 94 P CA 1.159 63.972 63.100 -0.479 0.000 0.787 94 P CB 0.303 31.617 31.700 -0.644 0.000 0.802 95 Y N -0.966 119.344 120.300 0.017 0.000 2.545 95 Y HA 0.352 4.901 4.550 -0.001 0.000 0.348 95 Y C -1.376 174.531 175.900 0.013 0.000 1.002 95 Y CA -2.392 55.713 58.100 0.009 0.000 1.039 95 Y CB 0.540 39.001 38.460 0.002 0.000 1.271 95 Y HN -0.314 nan 8.280 nan 0.000 0.467 96 P HA -0.058 nan 4.420 nan 0.000 0.221 96 P C -0.817 176.533 177.300 0.083 0.000 1.150 96 P CA 1.273 64.429 63.100 0.093 0.000 0.800 96 P CB 0.562 32.305 31.700 0.072 0.000 0.787 97 N N -2.828 115.931 118.700 0.099 0.000 2.823 97 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 97 N C -2.620 172.915 175.510 0.043 0.000 1.392 97 N CA -1.706 51.380 53.050 0.060 0.000 0.864 97 N CB 0.121 38.629 38.487 0.035 0.000 1.481 97 N HN -0.349 nan 8.380 nan 0.000 0.508 98 P HA -0.150 nan 4.420 nan 0.000 0.218 98 P C 0.368 177.633 177.300 -0.058 0.000 1.148 98 P CA 1.429 64.522 63.100 -0.011 0.000 0.822 98 P CB 0.329 32.034 31.700 0.008 0.000 0.784 99 E N 0.610 120.787 120.200 -0.037 0.000 2.077 99 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 99 E C 2.351 178.898 176.600 -0.087 0.000 0.989 99 E CA 1.698 58.069 56.400 -0.048 0.000 0.800 99 E CB -1.185 28.502 29.700 -0.022 0.000 0.746 99 E HN 0.232 nan 8.360 nan 0.000 0.452 100 A N 0.824 123.595 122.820 -0.082 0.000 1.930 100 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 100 A C 2.342 179.711 177.584 -0.358 0.000 1.175 100 A CA 1.721 53.693 52.037 -0.107 0.000 0.627 100 A CB -0.783 18.226 19.000 0.014 0.000 0.815 100 A HN 0.281 nan 8.150 nan 0.000 0.443 101 A N -0.050 122.436 122.820 -0.557 0.000 1.877 101 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 101 A C 2.248 179.463 177.584 -0.616 0.000 1.186 101 A CA 1.578 52.905 52.037 -1.184 0.000 0.620 101 A CB -0.508 18.083 19.000 -0.682 0.000 0.822 101 A HN 0.531 nan 8.150 nan 0.000 0.443 102 R N -0.639 119.675 120.500 -0.310 0.000 2.091 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 102 R C 2.461 178.670 176.300 -0.152 0.000 1.136 102 R CA 1.254 57.249 56.100 -0.175 0.000 0.959 102 R CB -0.487 29.755 30.300 -0.097 0.000 0.856 102 R HN 0.530 nan 8.270 nan 0.000 0.437 103 A N 0.983 123.711 122.820 -0.153 0.000 1.933 103 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 103 A C 2.204 179.731 177.584 -0.096 0.000 1.175 103 A CA 1.711 53.690 52.037 -0.098 0.000 0.628 103 A CB -0.429 18.526 19.000 -0.074 0.000 0.814 103 A HN 0.406 nan 8.150 nan 0.000 0.444 104 A N -1.068 121.653 122.820 -0.164 0.000 2.208 104 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 104 A C 1.002 178.546 177.584 -0.067 0.000 1.161 104 A CA 0.495 52.479 52.037 -0.088 0.000 0.782 104 A CB -0.145 18.830 19.000 -0.042 0.000 0.816 104 A HN 0.496 nan 8.150 nan 0.000 0.477 105 N N 0.347 118.983 118.700 -0.106 0.000 2.553 105 N HA 0.111 4.851 4.740 -0.000 0.000 0.298 105 N C -0.831 174.664 175.510 -0.026 0.000 1.596 105 N CA -0.160 52.856 53.050 -0.056 0.000 0.910 105 N CB 0.067 38.504 38.487 -0.084 0.000 1.336 105 N HN 0.477 nan 8.380 nan 0.000 0.497 106 N N 0.362 119.052 118.700 -0.017 0.000 2.708 106 N HA -0.263 4.476 4.740 -0.000 0.000 0.249 106 N C 0.884 176.390 175.510 -0.007 0.000 1.097 106 N CA 0.561 53.609 53.050 -0.003 0.000 0.710 106 N CB -0.681 37.818 38.487 0.020 0.000 1.032 106 N HN 0.618 nan 8.380 nan 0.000 0.551 107 G N -2.058 106.725 108.800 -0.027 0.000 2.199 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 107 G C 0.210 175.100 174.900 -0.016 0.000 0.982 107 G CA 0.448 45.535 45.100 -0.022 0.000 0.632 107 G HN 0.902 nan 8.290 nan 0.000 0.529 108 A N -0.345 122.467 122.820 -0.014 0.000 2.293 108 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 108 A C -0.204 177.362 177.584 -0.030 0.000 1.119 108 A CA -0.166 51.871 52.037 0.001 0.000 0.823 108 A CB 1.272 20.283 19.000 0.018 0.000 1.097 108 A HN 1.363 nan 8.150 nan 0.000 0.491 109 L N 2.952 124.174 121.223 -0.001 0.000 2.294 109 L HA 0.533 4.873 4.340 -0.000 0.000 0.283 109 L C -2.417 174.463 176.870 0.017 0.000 1.015 109 L CA -1.841 52.991 54.840 -0.014 0.000 0.831 109 L CB 1.204 43.271 42.059 0.014 0.000 1.217 109 L HN 0.358 nan 8.230 nan 0.000 0.420 110 P HA 0.258 nan 4.420 nan 0.000 0.270 110 P C -2.532 174.838 177.300 0.116 0.000 1.242 110 P CA -0.865 62.171 63.100 -0.108 0.000 0.768 110 P CB 0.061 31.438 31.700 -0.539 0.000 0.820 111 P HA 0.027 nan 4.420 nan 0.000 0.274 111 P C -0.311 177.190 177.300 0.334 0.000 1.237 111 P CA -0.137 63.122 63.100 0.265 0.000 0.793 111 P CB 0.918 32.760 31.700 0.237 0.000 0.977 112 D N 1.025 121.560 120.400 0.224 0.000 2.414 112 D HA 0.012 4.652 4.640 -0.000 0.000 0.242 112 D C 0.713 177.118 176.300 0.175 0.000 1.129 112 D CA 0.008 54.123 54.000 0.192 0.000 0.885 112 D CB 0.702 41.568 40.800 0.111 0.000 1.198 112 D HN 0.277 nan 8.370 nan 0.000 0.437 113 L N 2.681 123.983 121.223 0.131 0.000 2.640 113 L HA -0.011 4.329 4.340 -0.000 0.000 0.230 113 L C 2.351 179.189 176.870 -0.053 0.000 1.123 113 L CA -0.209 54.657 54.840 0.044 0.000 0.900 113 L CB 0.049 42.120 42.059 0.020 0.000 1.146 113 L HN 0.315 nan 8.230 nan 0.000 0.484 114 S N 0.026 115.680 115.700 -0.076 0.000 2.374 114 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 114 S C 1.169 175.501 174.600 -0.447 0.000 1.037 114 S CA 1.714 59.752 58.200 -0.270 0.000 1.024 114 S CB -0.236 62.861 63.200 -0.172 0.000 0.861 114 S HN 0.455 nan 8.310 nan 0.000 0.456 115 Y N -0.764 119.521 120.300 -0.024 0.000 2.612 115 Y HA 0.423 4.973 4.550 -0.000 0.000 0.250 115 Y C 1.357 177.231 175.900 -0.042 0.000 1.175 115 Y CA -1.128 56.936 58.100 -0.059 0.000 1.205 115 Y CB -0.147 38.288 38.460 -0.043 0.000 1.201 115 Y HN 0.079 nan 8.280 nan 0.000 0.532 116 I N -0.344 120.276 120.570 0.084 0.000 2.185 116 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 116 I C 2.059 178.219 176.117 0.071 0.000 1.088 116 I CA 1.518 62.871 61.300 0.087 0.000 1.347 116 I CB -0.340 37.704 38.000 0.073 0.000 1.041 116 I HN 0.063 nan 8.210 nan 0.000 0.415 117 V N 0.338 120.264 119.914 0.020 0.000 2.515 117 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 117 V C 2.496 178.590 176.094 -0.001 0.000 1.058 117 V CA 1.921 64.222 62.300 0.003 0.000 1.064 117 V CB -0.677 31.101 31.823 -0.074 0.000 0.675 117 V HN 0.397 nan 8.190 nan 0.000 0.461 118 R N -0.407 120.100 120.500 0.011 0.000 2.246 118 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 118 R C 1.881 178.153 176.300 -0.047 0.000 0.984 118 R CA 0.814 56.908 56.100 -0.011 0.000 1.015 118 R CB -0.125 30.193 30.300 0.031 0.000 0.930 118 R HN 0.459 nan 8.270 nan 0.000 0.475 119 A N 0.721 123.536 122.820 -0.008 0.000 2.307 119 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 119 A C 0.174 177.720 177.584 -0.063 0.000 1.228 119 A CA 0.079 52.096 52.037 -0.033 0.000 0.857 119 A CB 0.293 19.312 19.000 0.032 0.000 0.897 119 A HN -0.053 nan 8.150 nan 0.000 0.495 120 R N 0.551 121.006 120.500 -0.075 0.000 2.575 120 R HA 0.279 4.619 4.340 -0.000 0.000 0.293 120 R C -1.248 174.965 176.300 -0.145 0.000 0.983 120 R CA -0.628 55.403 56.100 -0.115 0.000 0.887 120 R CB 0.624 30.905 30.300 -0.033 0.000 1.184 120 R HN 0.410 nan 8.270 nan 0.000 0.445 121 H N 0.605 119.609 119.070 -0.111 0.000 2.964 121 H HA 0.055 4.610 4.556 -0.000 0.000 0.328 121 H C 1.358 176.681 175.328 -0.008 0.000 1.030 121 H CA 2.162 58.178 56.048 -0.054 0.000 1.445 121 H CB 0.898 30.625 29.762 -0.057 0.000 1.449 121 H HN 0.939 nan 8.280 nan 0.000 0.581 122 G N 2.379 111.274 108.800 0.158 0.000 2.213 122 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 122 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 122 G C 1.007 176.033 174.900 0.210 0.000 0.991 122 G CA 0.455 45.683 45.100 0.213 0.000 0.629 122 G HN 1.205 nan 8.290 nan 0.000 0.517 123 G N 1.379 110.265 108.800 0.145 0.000 2.684 123 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.332 123 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.332 123 G C 1.273 176.250 174.900 0.129 0.000 1.306 123 G CA 2.035 47.195 45.100 0.100 0.000 1.002 123 G HN 1.686 nan 8.290 nan 0.000 0.545 124 E N 0.794 120.975 120.200 -0.032 0.000 2.265 124 E HA -0.106 4.243 4.350 -0.000 0.000 0.196 124 E C 1.653 178.386 176.600 0.221 0.000 0.996 124 E CA 1.774 58.108 56.400 -0.110 0.000 0.832 124 E CB -0.345 28.931 29.700 -0.707 0.000 0.756 124 E HN 0.581 nan 8.360 nan 0.000 0.491 125 D N 0.456 121.065 120.400 0.349 0.000 2.117 125 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 125 D C 1.747 178.277 176.300 0.383 0.000 0.982 125 D CA 0.984 55.313 54.000 0.549 0.000 0.828 125 D CB -0.398 40.690 40.800 0.480 0.000 0.967 125 D HN 0.290 nan 8.370 nan 0.000 0.464 126 Y N 1.733 122.152 120.300 0.199 0.000 2.133 126 Y HA -0.183 4.366 4.550 -0.000 0.000 0.287 126 Y C 2.181 178.144 175.900 0.105 0.000 1.134 126 Y CA 1.087 59.267 58.100 0.132 0.000 1.133 126 Y CB -0.521 38.024 38.460 0.142 0.000 0.987 126 Y HN -0.230 nan 8.280 nan 0.000 0.502 127 V N 0.344 120.223 119.914 -0.059 0.000 2.343 127 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 127 V C 2.253 178.287 176.094 -0.101 0.000 1.051 127 V CA 2.153 64.351 62.300 -0.170 0.000 1.036 127 V CB -1.155 30.678 31.823 0.016 0.000 0.654 127 V HN 0.520 nan 8.190 nan 0.000 0.451 128 F N 1.230 121.145 119.950 -0.058 0.000 2.134 128 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 128 F C 2.587 178.269 175.800 -0.196 0.000 1.097 128 F CA 1.964 59.923 58.000 -0.070 0.000 1.264 128 F CB -0.224 38.759 39.000 -0.027 0.000 1.001 128 F HN 0.071 nan 8.300 nan 0.000 0.479 129 S N 0.601 116.252 115.700 -0.082 0.000 2.382 129 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 129 S C 1.851 176.207 174.600 -0.407 0.000 1.027 129 S CA 1.339 59.320 58.200 -0.365 0.000 0.991 129 S CB -0.605 62.083 63.200 -0.853 0.000 0.823 129 S HN 0.408 nan 8.310 nan 0.000 0.469 130 L N 1.715 122.691 121.223 -0.413 0.000 2.005 130 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 130 L C 1.991 178.705 176.870 -0.261 0.000 1.072 130 L CA 1.563 56.204 54.840 -0.333 0.000 0.744 130 L CB -0.507 41.256 42.059 -0.494 0.000 0.895 130 L HN 0.257 nan 8.230 nan 0.000 0.433 131 L N -0.814 120.280 121.223 -0.214 0.000 2.042 131 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 131 L C 2.131 178.959 176.870 -0.070 0.000 1.076 131 L CA 1.831 56.617 54.840 -0.090 0.000 0.749 131 L CB -1.098 40.868 42.059 -0.155 0.000 0.893 131 L HN 0.531 nan 8.230 nan 0.000 0.432 132 T N -4.389 110.013 114.554 -0.253 0.000 3.122 132 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 132 T C 1.264 175.964 174.700 -0.001 0.000 1.067 132 T CA 0.367 62.356 62.100 -0.186 0.000 0.966 132 T CB 0.334 68.935 68.868 -0.445 0.000 1.002 132 T HN 0.293 nan 8.240 nan 0.000 0.542 133 G N -0.109 108.713 108.800 0.036 0.000 3.575 133 G HA2 0.307 4.267 3.960 -0.000 0.000 0.273 133 G HA3 0.307 4.267 3.960 -0.000 0.000 0.273 133 G C -0.351 174.636 174.900 0.144 0.000 1.053 133 G CA -0.605 44.592 45.100 0.162 0.000 0.803 133 G HN 0.481 nan 8.290 nan 0.000 0.528 134 Y N 0.739 121.104 120.300 0.108 0.000 2.497 134 Y HA 0.359 4.908 4.550 -0.000 0.000 0.334 134 Y C 1.230 177.230 175.900 0.168 0.000 1.199 134 Y CA -0.349 57.830 58.100 0.131 0.000 1.425 134 Y CB 0.626 39.136 38.460 0.084 0.000 1.291 134 Y HN 0.344 nan 8.280 nan 0.000 0.562 135 C N 0.572 120.110 119.300 0.397 0.000 3.320 135 C HA 0.496 4.956 4.460 -0.000 0.000 0.335 135 C C -0.928 174.242 174.990 0.299 0.000 1.430 135 C CA -1.389 57.810 59.018 0.301 0.000 1.271 135 C CB 1.345 29.234 27.740 0.249 0.000 1.609 135 C HN 0.668 nan 8.230 nan 0.000 0.457 136 E N 1.774 122.056 120.200 0.136 0.000 2.398 136 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 136 E C -2.307 174.175 176.600 -0.197 0.000 1.046 136 E CA -0.943 55.476 56.400 0.031 0.000 0.908 136 E CB 0.187 29.883 29.700 -0.007 0.000 0.963 136 E HN 0.514 nan 8.360 nan 0.000 0.431 137 P HA 0.085 nan 4.420 nan 0.000 0.268 137 P C -2.214 174.751 177.300 -0.559 0.000 1.205 137 P CA -0.747 61.921 63.100 -0.721 0.000 0.771 137 P CB -0.083 31.452 31.700 -0.275 0.000 0.858 138 P HA 0.068 nan 4.420 nan 0.000 0.274 138 P C -0.563 176.619 177.300 -0.196 0.000 1.256 138 P CA -0.159 62.747 63.100 -0.323 0.000 0.795 138 P CB 0.257 31.800 31.700 -0.262 0.000 1.038 139 T N 0.604 115.086 114.554 -0.119 0.000 2.866 139 T HA 0.304 4.653 4.350 -0.000 0.000 0.293 139 T C 1.342 176.005 174.700 -0.062 0.000 1.005 139 T CA 1.633 63.687 62.100 -0.077 0.000 1.162 139 T CB -0.614 68.222 68.868 -0.052 0.000 0.968 139 T HN 0.842 nan 8.240 nan 0.000 0.530 140 G N 2.230 111.001 108.800 -0.049 0.000 2.176 140 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.232 140 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.232 140 G C 0.076 174.962 174.900 -0.024 0.000 0.986 140 G CA -0.203 44.879 45.100 -0.030 0.000 0.643 140 G HN 0.777 nan 8.290 nan 0.000 0.522 141 V N 2.109 121.997 119.914 -0.043 0.000 2.370 141 V HA 0.713 4.833 4.120 -0.000 0.000 0.283 141 V C 0.293 176.379 176.094 -0.015 0.000 1.023 141 V CA 0.063 62.353 62.300 -0.017 0.000 0.857 141 V CB 1.651 33.454 31.823 -0.033 0.000 0.985 141 V HN 1.049 nan 8.190 nan 0.000 0.443 142 S N 6.186 121.893 115.700 0.012 0.000 2.659 142 S HA 0.734 5.203 4.470 -0.000 0.000 0.312 142 S C -0.936 173.680 174.600 0.028 0.000 1.114 142 S CA -0.756 57.449 58.200 0.008 0.000 1.063 142 S CB 1.029 64.227 63.200 -0.002 0.000 0.996 142 S HN 0.459 nan 8.310 nan 0.000 0.478 143 L N 3.669 124.911 121.223 0.031 0.000 2.357 143 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 143 L C 0.898 177.764 176.870 -0.006 0.000 1.080 143 L CA -1.131 53.729 54.840 0.033 0.000 0.803 143 L CB 0.855 42.946 42.059 0.054 0.000 1.174 143 L HN 0.683 nan 8.230 nan 0.000 0.443 144 R N 1.036 121.534 120.500 -0.002 0.000 2.738 144 R HA 0.170 4.510 4.340 -0.000 0.000 0.268 144 R C -0.292 175.977 176.300 -0.051 0.000 1.062 144 R CA -0.687 55.402 56.100 -0.017 0.000 1.158 144 R CB 0.269 30.567 30.300 -0.003 0.000 1.046 144 R HN 0.492 nan 8.270 nan 0.000 0.493 145 E N -0.111 120.057 120.200 -0.054 0.000 2.437 145 E HA 0.034 4.383 4.350 -0.000 0.000 0.263 145 E C 0.799 177.349 176.600 -0.082 0.000 1.030 145 E CA 1.140 57.490 56.400 -0.082 0.000 0.934 145 E CB 0.595 30.264 29.700 -0.052 0.000 0.943 145 E HN 0.831 nan 8.360 nan 0.000 0.444 146 G N 2.349 111.069 108.800 -0.134 0.000 2.254 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 146 G C 0.071 174.921 174.900 -0.083 0.000 1.003 146 G CA -0.200 44.862 45.100 -0.063 0.000 0.622 146 G HN 0.377 nan 8.290 nan 0.000 0.507 147 L N 0.248 121.361 121.223 -0.182 0.000 2.331 147 L HA 0.777 5.117 4.340 -0.000 0.000 0.275 147 L C -0.263 176.413 176.870 -0.323 0.000 1.022 147 L CA -1.390 53.393 54.840 -0.096 0.000 0.812 147 L CB 1.368 43.431 42.059 0.007 0.000 1.257 147 L HN 0.103 nan 8.230 nan 0.000 0.435 148 Y N 0.524 120.887 120.300 0.104 0.000 2.446 148 Y HA 0.363 4.913 4.550 -0.001 0.000 0.345 148 Y C -0.324 175.704 175.900 0.214 0.000 0.984 148 Y CA -0.717 57.492 58.100 0.182 0.000 1.058 148 Y CB 1.771 40.370 38.460 0.231 0.000 1.220 148 Y HN 0.282 nan 8.280 nan 0.000 0.455 149 F N 3.970 124.076 119.950 0.259 0.000 2.427 149 F HA 0.371 4.898 4.527 -0.001 0.000 0.352 149 F C -0.171 175.735 175.800 0.178 0.000 1.100 149 F CA -0.021 58.086 58.000 0.178 0.000 1.191 149 F CB 0.411 39.484 39.000 0.121 0.000 1.128 149 F HN 0.493 nan 8.300 nan 0.000 0.533 150 N N 8.083 126.421 118.700 -0.603 0.000 2.571 150 N HA 0.209 4.949 4.740 -0.000 0.000 0.286 150 N C -2.285 172.868 175.510 -0.595 0.000 1.138 150 N CA -1.624 51.145 53.050 -0.467 0.000 0.859 150 N CB 2.282 40.467 38.487 -0.503 0.000 1.414 150 N HN 0.258 nan 8.380 nan 0.000 0.529 151 P HA -0.133 nan 4.420 nan 0.000 0.220 151 P C 0.617 177.687 177.300 -0.383 0.000 1.144 151 P CA 1.197 64.045 63.100 -0.420 0.000 0.800 151 P CB 0.204 31.776 31.700 -0.213 0.000 0.772 152 Y N -2.007 118.261 120.300 -0.054 0.000 2.517 152 Y HA 0.194 4.744 4.550 -0.001 0.000 0.281 152 Y C 1.386 177.408 175.900 0.202 0.000 1.125 152 Y CA -0.306 57.838 58.100 0.073 0.000 1.283 152 Y CB -0.544 37.954 38.460 0.063 0.000 1.042 152 Y HN -0.156 nan 8.280 nan 0.000 0.547 153 F N 2.713 122.700 119.950 0.061 0.000 2.399 153 F HA 0.379 4.905 4.527 -0.000 0.000 0.342 153 F C -2.385 173.429 175.800 0.024 0.000 1.106 153 F CA -3.829 54.229 58.000 0.097 0.000 1.196 153 F CB 0.665 39.663 39.000 -0.003 0.000 1.163 153 F HN -0.221 nan 8.300 nan 0.000 0.547 154 P HA 0.202 nan 4.420 nan 0.000 0.263 154 P C 0.313 177.416 177.300 -0.330 0.000 1.195 154 P CA 1.398 64.235 63.100 -0.437 0.000 0.762 154 P CB 0.542 31.950 31.700 -0.487 0.000 0.799 155 G N 3.303 112.019 108.800 -0.140 0.000 2.225 155 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.254 155 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.254 155 G C 0.621 175.527 174.900 0.010 0.000 0.988 155 G CA 0.407 45.484 45.100 -0.038 0.000 0.625 155 G HN 0.488 nan 8.290 nan 0.000 0.527 156 Q N -2.397 117.389 119.800 -0.023 0.000 2.348 156 Q HA -0.166 4.174 4.340 -0.000 0.000 0.221 156 Q C 0.696 176.613 176.000 -0.139 0.000 0.735 156 Q CA 2.173 57.852 55.803 -0.207 0.000 1.351 156 Q CB -2.084 26.394 28.738 -0.433 0.000 1.640 156 Q HN 2.264 nan 8.270 nan 0.000 0.667 157 A N 0.401 123.318 122.820 0.161 0.000 2.293 157 A HA 0.728 5.048 4.320 -0.000 0.000 0.312 157 A C -0.616 177.079 177.584 0.184 0.000 1.309 157 A CA -0.484 51.651 52.037 0.163 0.000 0.839 157 A CB 0.776 19.872 19.000 0.161 0.000 1.155 157 A HN 0.324 nan 8.150 nan 0.000 0.501 158 I N 2.274 122.828 120.570 -0.025 0.000 2.493 158 I HA 0.538 4.708 4.170 -0.000 0.000 0.298 158 I C 1.168 177.266 176.117 -0.031 0.000 0.998 158 I CA -0.540 60.529 61.300 -0.385 0.000 1.137 158 I CB 2.155 39.690 38.000 -0.776 0.000 1.310 158 I HN 0.624 nan 8.210 nan 0.000 0.445 159 G N 6.495 115.253 108.800 -0.070 0.000 2.920 159 G HA2 0.026 3.986 3.960 -0.000 0.000 0.208 159 G HA3 0.026 3.986 3.960 -0.000 0.000 0.208 159 G C 0.412 175.371 174.900 0.099 0.000 1.159 159 G CA -0.155 44.991 45.100 0.077 0.000 0.784 159 G HN 0.533 nan 8.290 nan 0.000 0.535 160 M N 1.716 121.333 119.600 0.029 0.000 2.180 160 M HA 0.705 5.185 4.480 -0.000 0.000 0.350 160 M C 0.072 176.211 176.300 -0.268 0.000 1.125 160 M CA -0.703 54.574 55.300 -0.037 0.000 1.031 160 M CB 1.527 34.143 32.600 0.026 0.000 1.623 160 M HN 0.019 nan 8.290 nan 0.000 0.451 161 A N 6.266 128.709 122.820 -0.628 0.000 2.351 161 A HA 0.568 4.888 4.320 -0.000 0.000 0.257 161 A C -2.515 174.541 177.584 -0.880 0.000 1.087 161 A CA -1.356 49.891 52.037 -1.316 0.000 0.798 161 A CB -0.598 17.820 19.000 -0.969 0.000 1.033 161 A HN 0.632 nan 8.150 nan 0.000 0.488 162 P HA 0.015 nan 4.420 nan 0.000 0.255 162 P C -1.773 175.300 177.300 -0.379 0.000 1.173 162 P CA -0.308 62.158 63.100 -1.057 0.000 0.780 162 P CB 0.220 31.437 31.700 -0.806 0.000 0.758 163 P HA 0.051 nan 4.420 nan 0.000 0.239 163 P C 0.273 177.511 177.300 -0.102 0.000 1.188 163 P CA 0.786 63.832 63.100 -0.091 0.000 0.794 163 P CB 0.404 32.077 31.700 -0.044 0.000 0.937 164 I N -2.409 118.098 120.570 -0.106 0.000 2.892 164 I HA 0.719 4.888 4.170 -0.000 0.000 0.306 164 I C -1.127 174.916 176.117 -0.123 0.000 1.078 164 I CA -1.624 59.516 61.300 -0.265 0.000 1.032 164 I CB 2.200 40.081 38.000 -0.198 0.000 1.229 164 I HN -0.174 nan 8.210 nan 0.000 0.435 165 Y N 0.560 120.816 120.300 -0.074 0.000 2.741 165 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 165 Y C -1.096 174.774 175.900 -0.049 0.000 1.226 165 Y CA -1.560 56.505 58.100 -0.058 0.000 1.072 165 Y CB -0.035 38.386 38.460 -0.065 0.000 1.331 165 Y HN 0.521 nan 8.280 nan 0.000 0.453 166 N N 1.829 120.624 118.700 0.159 0.000 2.293 166 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 166 N C -0.158 175.399 175.510 0.078 0.000 1.248 166 N CA 1.471 54.571 53.050 0.082 0.000 0.845 166 N CB -0.029 38.512 38.487 0.090 0.000 1.073 166 N HN 0.886 nan 8.380 nan 0.000 0.464 167 E N -1.506 118.677 120.200 -0.030 0.000 2.971 167 E HA -0.219 4.131 4.350 -0.000 0.000 0.278 167 E C 0.657 177.177 176.600 -0.133 0.000 1.009 167 E CA 0.264 56.626 56.400 -0.062 0.000 0.862 167 E CB -1.401 28.305 29.700 0.010 0.000 1.436 167 E HN 0.396 nan 8.360 nan 0.000 0.434 168 V N 0.014 119.723 119.914 -0.343 0.000 2.720 168 V HA -0.019 4.101 4.120 -0.000 0.000 0.256 168 V C 0.855 176.743 176.094 -0.344 0.000 1.082 168 V CA 2.129 64.104 62.300 -0.542 0.000 1.101 168 V CB -0.150 31.088 31.823 -0.975 0.000 0.693 168 V HN 0.315 nan 8.190 nan 0.000 0.479 169 L N -2.580 118.428 121.223 -0.357 0.000 2.630 169 L HA 0.705 5.045 4.340 -0.000 0.000 0.258 169 L C -1.275 175.347 176.870 -0.414 0.000 1.072 169 L CA -1.027 53.595 54.840 -0.363 0.000 0.885 169 L CB 2.009 43.809 42.059 -0.431 0.000 1.502 169 L HN -0.110 nan 8.230 nan 0.000 0.406 170 E N 0.856 120.847 120.200 -0.349 0.000 2.187 170 E HA 0.500 4.850 4.350 -0.000 0.000 0.268 170 E C -1.663 174.779 176.600 -0.264 0.000 0.896 170 E CA -0.642 55.597 56.400 -0.269 0.000 0.766 170 E CB 2.212 31.842 29.700 -0.116 0.000 1.142 170 E HN 0.326 nan 8.360 nan 0.000 0.408 171 F N 2.539 122.478 119.950 -0.017 0.000 2.389 171 F HA 0.012 4.539 4.527 -0.000 0.000 0.337 171 F C 1.779 177.583 175.800 0.007 0.000 1.112 171 F CA -0.638 57.359 58.000 -0.005 0.000 1.192 171 F CB 0.624 39.623 39.000 -0.002 0.000 1.185 171 F HN 0.517 nan 8.300 nan 0.000 0.552 172 D N 0.354 120.908 120.400 0.256 0.000 2.178 172 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 172 D C 0.871 177.238 176.300 0.111 0.000 0.980 172 D CA 1.479 55.568 54.000 0.149 0.000 0.842 172 D CB -0.634 40.258 40.800 0.152 0.000 0.948 172 D HN 0.601 nan 8.370 nan 0.000 0.472 173 D N -1.415 119.053 120.400 0.114 0.000 2.342 173 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 173 D C 1.636 177.978 176.300 0.070 0.000 1.101 173 D CA 0.349 54.385 54.000 0.060 0.000 0.837 173 D CB -0.163 40.641 40.800 0.008 0.000 0.938 173 D HN 0.332 nan 8.370 nan 0.000 0.508 174 G N -0.087 108.782 108.800 0.114 0.000 2.184 174 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.264 174 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.264 174 G C 0.469 175.442 174.900 0.121 0.000 0.975 174 G CA 0.445 45.606 45.100 0.102 0.000 0.642 174 G HN 0.456 nan 8.290 nan 0.000 0.536 175 T N 2.750 117.393 114.554 0.148 0.000 2.908 175 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 175 T C -1.849 172.991 174.700 0.234 0.000 1.019 175 T CA 0.095 62.272 62.100 0.129 0.000 1.152 175 T CB 0.985 69.842 68.868 -0.019 0.000 0.966 175 T HN 0.127 nan 8.240 nan 0.000 0.540 176 P HA 0.204 nan 4.420 nan 0.000 0.266 176 P C -0.646 176.771 177.300 0.196 0.000 1.215 176 P CA -0.175 63.006 63.100 0.135 0.000 0.763 176 P CB 0.335 32.086 31.700 0.085 0.000 0.806 177 A N 3.293 126.203 122.820 0.149 0.000 3.063 177 A HA 0.275 4.594 4.320 -0.000 0.000 0.263 177 A C 0.810 178.426 177.584 0.053 0.000 1.736 177 A CA -0.157 51.943 52.037 0.104 0.000 1.408 177 A CB -1.147 17.743 19.000 -0.184 0.000 1.108 177 A HN 0.530 nan 8.150 nan 0.000 0.621 178 T N -1.947 112.664 114.554 0.095 0.000 2.882 178 T HA 0.323 4.672 4.350 -0.000 0.000 0.287 178 T C 1.253 175.984 174.700 0.052 0.000 1.014 178 T CA -0.213 61.926 62.100 0.065 0.000 1.049 178 T CB 0.795 69.707 68.868 0.074 0.000 1.001 178 T HN 0.444 nan 8.240 nan 0.000 0.525 179 M N 1.779 121.396 119.600 0.029 0.000 2.082 179 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 179 M C 2.382 178.678 176.300 -0.007 0.000 1.069 179 M CA 2.582 57.879 55.300 -0.006 0.000 1.102 179 M CB -0.551 32.053 32.600 0.006 0.000 1.336 179 M HN 0.924 nan 8.290 nan 0.000 0.404 180 S N -0.560 115.157 115.700 0.028 0.000 2.382 180 S HA -0.247 4.222 4.470 -0.000 0.000 0.228 180 S C 1.735 176.442 174.600 0.179 0.000 1.027 180 S CA 1.488 59.732 58.200 0.074 0.000 0.991 180 S CB -0.619 62.678 63.200 0.162 0.000 0.823 180 S HN 0.661 nan 8.310 nan 0.000 0.469 181 Q N 1.434 121.323 119.800 0.150 0.000 2.079 181 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 181 Q C 2.042 178.169 176.000 0.213 0.000 0.974 181 Q CA 1.837 57.742 55.803 0.169 0.000 0.840 181 Q CB -0.768 28.068 28.738 0.164 0.000 0.898 181 Q HN 0.433 nan 8.270 nan 0.000 0.430 182 V N 0.800 120.844 119.914 0.216 0.000 2.343 182 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 182 V C 2.286 178.482 176.094 0.171 0.000 1.051 182 V CA 1.733 64.177 62.300 0.240 0.000 1.036 182 V CB -1.238 30.629 31.823 0.075 0.000 0.654 182 V HN 0.531 nan 8.190 nan 0.000 0.451 183 A N -0.167 122.711 122.820 0.097 0.000 1.877 183 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 183 A C 2.368 180.172 177.584 0.367 0.000 1.186 183 A CA 2.006 54.078 52.037 0.059 0.000 0.620 183 A CB -0.513 18.262 19.000 -0.374 0.000 0.822 183 A HN 0.397 nan 8.150 nan 0.000 0.443 184 K N -0.028 120.683 120.400 0.519 0.000 2.057 184 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 184 K C 1.237 178.081 176.600 0.407 0.000 1.049 184 K CA 1.957 58.564 56.287 0.533 0.000 0.931 184 K CB -0.460 32.200 32.500 0.268 0.000 0.714 184 K HN 0.431 nan 8.250 nan 0.000 0.440 185 D N 0.526 121.081 120.400 0.257 0.000 2.123 185 D HA -0.126 4.513 4.640 -0.000 0.000 0.200 185 D C 1.903 178.342 176.300 0.232 0.000 0.976 185 D CA 0.732 54.840 54.000 0.181 0.000 0.831 185 D CB -0.272 40.555 40.800 0.045 0.000 0.974 185 D HN 0.044 nan 8.370 nan 0.000 0.469 186 V N 0.565 120.625 119.914 0.243 0.000 2.490 186 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 186 V C 2.342 178.596 176.094 0.266 0.000 1.061 186 V CA 1.472 63.931 62.300 0.265 0.000 1.064 186 V CB -0.334 31.606 31.823 0.195 0.000 0.670 186 V HN 0.252 nan 8.190 nan 0.000 0.461 187 C N -0.355 119.080 119.300 0.225 0.000 2.440 187 C HA -0.114 4.345 4.460 -0.000 0.000 0.278 187 C C 2.782 177.749 174.990 -0.039 0.000 1.295 187 C CA 1.676 60.750 59.018 0.093 0.000 1.738 187 C CB -1.331 26.504 27.740 0.157 0.000 1.987 187 C HN 0.667 nan 8.230 nan 0.000 0.492 188 T N 0.841 115.439 114.554 0.074 0.000 2.746 188 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 188 T C 1.489 176.186 174.700 -0.006 0.000 1.039 188 T CA 1.580 63.672 62.100 -0.014 0.000 1.142 188 T CB -0.428 68.509 68.868 0.115 0.000 0.866 188 T HN 0.553 nan 8.240 nan 0.000 0.444 189 F N 1.790 121.751 119.950 0.019 0.000 2.134 189 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 189 F C 1.825 177.701 175.800 0.127 0.000 1.097 189 F CA 1.030 59.098 58.000 0.112 0.000 1.264 189 F CB -0.515 38.587 39.000 0.171 0.000 1.001 189 F HN 0.053 nan 8.300 nan 0.000 0.479 190 L N -0.126 121.040 121.223 -0.096 0.000 2.201 190 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 190 L C 2.545 179.234 176.870 -0.302 0.000 1.105 190 L CA 1.193 55.889 54.840 -0.241 0.000 0.775 190 L CB -0.584 41.434 42.059 -0.068 0.000 0.913 190 L HN 0.108 nan 8.230 nan 0.000 0.440 191 R N -0.074 120.257 120.500 -0.283 0.000 2.075 191 R HA -0.229 4.111 4.340 -0.000 0.000 0.232 191 R C 2.119 178.208 176.300 -0.352 0.000 1.126 191 R CA 1.578 57.477 56.100 -0.334 0.000 0.963 191 R CB -0.730 29.278 30.300 -0.488 0.000 0.858 191 R HN 0.406 nan 8.270 nan 0.000 0.435 192 W N 0.666 121.685 121.300 -0.469 0.000 2.363 192 W HA -0.018 4.642 4.660 -0.000 0.000 0.296 192 W C 1.813 178.073 176.519 -0.432 0.000 1.212 192 W CA 1.907 59.001 57.345 -0.419 0.000 1.260 192 W CB -0.488 28.735 29.460 -0.396 0.000 1.131 192 W HN 0.194 nan 8.180 nan 0.000 0.530 193 A N 0.716 123.036 122.820 -0.833 0.000 1.902 193 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 193 A C 2.098 179.162 177.584 -0.867 0.000 1.181 193 A CA 2.333 53.744 52.037 -1.043 0.000 0.623 193 A CB -1.410 17.102 19.000 -0.814 0.000 0.818 193 A HN 0.421 nan 8.150 nan 0.000 0.443 194 A N -1.401 121.050 122.820 -0.614 0.000 2.067 194 A HA 0.133 4.452 4.320 -0.000 0.000 0.217 194 A C 1.194 178.568 177.584 -0.350 0.000 1.156 194 A CA 1.254 53.011 52.037 -0.466 0.000 0.683 194 A CB -0.062 18.805 19.000 -0.221 0.000 0.808 194 A HN 0.527 nan 8.150 nan 0.000 0.455 195 E N -0.325 119.633 120.200 -0.403 0.000 3.626 195 E HA 0.164 4.514 4.350 -0.000 0.000 0.245 195 E C -2.203 174.200 176.600 -0.329 0.000 1.236 195 E CA -1.500 54.740 56.400 -0.266 0.000 1.072 195 E CB 1.080 30.721 29.700 -0.099 0.000 1.309 195 E HN 0.193 nan 8.360 nan 0.000 0.400 196 P HA -0.206 nan 4.420 nan 0.000 0.221 196 P C 0.929 178.187 177.300 -0.069 0.000 1.145 196 P CA 1.017 63.806 63.100 -0.519 0.000 0.795 196 P CB 0.238 31.542 31.700 -0.659 0.000 0.775 197 E N -0.574 119.592 120.200 -0.056 0.000 2.511 197 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 197 E C 1.783 178.434 176.600 0.085 0.000 1.066 197 E CA 0.233 56.658 56.400 0.042 0.000 0.871 197 E CB -1.297 28.397 29.700 -0.009 0.000 0.863 197 E HN 0.382 nan 8.360 nan 0.000 0.520 198 H N 2.407 121.476 119.070 -0.001 0.000 2.267 198 H HA -0.194 4.362 4.556 -0.000 0.000 0.291 198 H C 0.741 176.118 175.328 0.082 0.000 1.094 198 H CA 2.599 58.660 56.048 0.022 0.000 1.227 198 H CB 0.145 29.900 29.762 -0.011 0.000 1.351 198 H HN 0.159 nan 8.280 nan 0.000 0.483 199 D N -0.949 119.617 120.400 0.276 0.000 2.144 199 D HA -0.104 4.535 4.640 -0.000 0.000 0.200 199 D C 2.288 178.682 176.300 0.157 0.000 0.978 199 D CA 1.003 55.137 54.000 0.224 0.000 0.833 199 D CB -0.676 40.307 40.800 0.305 0.000 0.961 199 D HN 0.627 nan 8.370 nan 0.000 0.470 200 H N 0.724 119.823 119.070 0.048 0.000 2.389 200 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 200 H C 2.224 177.541 175.328 -0.018 0.000 1.081 200 H CA 1.048 57.108 56.048 0.019 0.000 1.345 200 H CB 0.376 30.154 29.762 0.027 0.000 1.393 200 H HN 0.076 nan 8.280 nan 0.000 0.520 201 R N 0.842 121.341 120.500 -0.001 0.000 2.115 201 R HA -0.079 4.260 4.340 -0.000 0.000 0.230 201 R C 1.882 178.137 176.300 -0.075 0.000 1.111 201 R CA 1.456 57.497 56.100 -0.097 0.000 0.976 201 R CB -0.176 30.059 30.300 -0.109 0.000 0.870 201 R HN 0.228 nan 8.270 nan 0.000 0.445 202 K N 0.561 120.917 120.400 -0.075 0.000 2.103 202 K HA -0.071 4.248 4.320 -0.000 0.000 0.204 202 K C 2.324 178.923 176.600 -0.002 0.000 1.052 202 K CA 1.209 57.461 56.287 -0.059 0.000 0.945 202 K CB -0.154 32.293 32.500 -0.088 0.000 0.722 202 K HN 0.191 nan 8.250 nan 0.000 0.443 203 R N 1.092 121.619 120.500 0.044 0.000 2.081 203 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 203 R C 2.178 178.508 176.300 0.050 0.000 1.131 203 R CA 1.348 57.489 56.100 0.067 0.000 0.960 203 R CB -0.071 30.303 30.300 0.124 0.000 0.856 203 R HN 0.153 nan 8.270 nan 0.000 0.436 204 M N -0.402 119.217 119.600 0.032 0.000 2.132 204 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 204 M C 2.284 178.569 176.300 -0.025 0.000 1.065 204 M CA 1.736 57.025 55.300 -0.018 0.000 1.122 204 M CB -0.357 32.176 32.600 -0.110 0.000 1.365 204 M HN 0.411 nan 8.290 nan 0.000 0.411 205 G N 0.468 109.249 108.800 -0.030 0.000 2.450 205 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 205 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 205 G C 1.397 176.288 174.900 -0.015 0.000 1.130 205 G CA 0.654 45.737 45.100 -0.029 0.000 0.760 205 G HN 0.363 nan 8.290 nan 0.000 0.557 206 L N 0.385 121.605 121.223 -0.004 0.000 2.056 206 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 206 L C 2.624 179.495 176.870 0.002 0.000 1.078 206 L CA 1.923 56.764 54.840 0.002 0.000 0.749 206 L CB -0.475 41.591 42.059 0.011 0.000 0.901 206 L HN 0.107 nan 8.230 nan 0.000 0.433 207 K N -0.986 119.416 120.400 0.004 0.000 2.097 207 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 207 K C 2.110 178.708 176.600 -0.003 0.000 1.050 207 K CA 1.592 57.881 56.287 0.004 0.000 0.938 207 K CB -0.346 32.160 32.500 0.010 0.000 0.718 207 K HN 0.360 nan 8.250 nan 0.000 0.442 208 M N 1.304 120.898 119.600 -0.010 0.000 2.117 208 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 208 M C 1.868 178.161 176.300 -0.012 0.000 1.065 208 M CA 1.635 56.926 55.300 -0.014 0.000 1.114 208 M CB -0.365 32.221 32.600 -0.023 0.000 1.361 208 M HN 0.150 nan 8.290 nan 0.000 0.408 209 L N -0.034 121.182 121.223 -0.011 0.000 2.046 209 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 209 L C 2.484 179.351 176.870 -0.006 0.000 1.077 209 L CA 1.005 55.839 54.840 -0.009 0.000 0.747 209 L CB -0.724 41.330 42.059 -0.008 0.000 0.896 209 L HN 0.327 nan 8.230 nan 0.000 0.432 210 L N -1.281 119.940 121.223 -0.002 0.000 2.027 210 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 210 L C 2.734 179.604 176.870 0.000 0.000 1.074 210 L CA 0.934 55.775 54.840 0.000 0.000 0.745 210 L CB -0.386 41.675 42.059 0.003 0.000 0.898 210 L HN 0.299 nan 8.230 nan 0.000 0.433 211 M N -1.162 118.437 119.600 -0.001 0.000 2.159 211 M HA -0.180 4.299 4.480 -0.000 0.000 0.263 211 M C 2.297 178.597 176.300 -0.001 0.000 1.063 211 M CA 1.672 56.972 55.300 0.000 0.000 1.110 211 M CB -0.761 31.838 32.600 -0.001 0.000 1.374 211 M HN 0.253 nan 8.290 nan 0.000 0.411 212 M N -0.750 118.847 119.600 -0.004 0.000 2.254 212 M HA -0.011 4.468 4.480 -0.000 0.000 0.265 212 M C 2.219 178.516 176.300 -0.005 0.000 1.066 212 M CA 1.330 56.626 55.300 -0.007 0.000 1.123 212 M CB -1.755 30.837 32.600 -0.013 0.000 1.388 212 M HN 0.339 nan 8.290 nan 0.000 0.425 213 G N -0.058 108.740 108.800 -0.003 0.000 2.470 213 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.220 213 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.220 213 G C 1.528 176.432 174.900 0.007 0.000 1.121 213 G CA 0.583 45.683 45.100 -0.000 0.000 0.766 213 G HN 0.381 nan 8.290 nan 0.000 0.553 214 L N -0.261 120.967 121.223 0.008 0.000 2.189 214 L HA 0.394 4.734 4.340 -0.000 0.000 0.199 214 L C 2.593 179.473 176.870 0.017 0.000 1.074 214 L CA 0.951 55.798 54.840 0.012 0.000 0.783 214 L CB -0.445 41.619 42.059 0.009 0.000 0.955 214 L HN 0.118 nan 8.230 nan 0.000 0.460 215 L N -0.817 120.414 121.223 0.014 0.000 2.083 215 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 215 L C 2.489 179.376 176.870 0.028 0.000 1.083 215 L CA 1.129 55.980 54.840 0.019 0.000 0.752 215 L CB -0.542 41.524 42.059 0.012 0.000 0.899 215 L HN 0.307 nan 8.230 nan 0.000 0.433 216 L N -0.055 121.180 121.223 0.019 0.000 2.017 216 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 216 L C -0.088 176.820 176.870 0.063 0.000 1.073 216 L CA 1.402 56.252 54.840 0.018 0.000 0.745 216 L CB -1.680 40.368 42.059 -0.019 0.000 0.894 216 L HN 0.250 nan 8.230 nan 0.000 0.432 217 P HA -0.128 nan 4.420 nan 0.000 0.222 217 P C 1.889 179.270 177.300 0.135 0.000 1.153 217 P CA 1.266 64.448 63.100 0.137 0.000 0.798 217 P CB 0.151 31.908 31.700 0.096 0.000 0.796 218 L N -0.692 120.579 121.223 0.080 0.000 2.056 218 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 218 L C 2.668 179.579 176.870 0.068 0.000 1.078 218 L CA 1.166 56.039 54.840 0.056 0.000 0.749 218 L CB -1.031 41.047 42.059 0.031 0.000 0.901 218 L HN -0.180 nan 8.230 nan 0.000 0.433 219 V N -1.082 118.883 119.914 0.084 0.000 2.427 219 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 219 V C 2.225 178.409 176.094 0.151 0.000 1.051 219 V CA 1.518 63.875 62.300 0.094 0.000 1.048 219 V CB -0.628 31.242 31.823 0.078 0.000 0.666 219 V HN 0.397 nan 8.190 nan 0.000 0.456 220 Y N 1.554 121.862 120.300 0.014 0.000 2.224 220 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 220 Y C 2.348 178.267 175.900 0.031 0.000 1.146 220 Y CA 1.086 59.193 58.100 0.011 0.000 1.182 220 Y CB -0.677 37.781 38.460 -0.003 0.000 0.983 220 Y HN 0.171 nan 8.280 nan 0.000 0.524 221 A N -0.080 122.746 122.820 0.011 0.000 1.930 221 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 221 A C 2.346 179.927 177.584 -0.005 0.000 1.175 221 A CA 1.792 53.789 52.037 -0.067 0.000 0.627 221 A CB -0.722 18.267 19.000 -0.018 0.000 0.815 221 A HN 0.536 nan 8.150 nan 0.000 0.443 222 M N -0.873 118.750 119.600 0.038 0.000 2.175 222 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 222 M C 2.289 178.678 176.300 0.149 0.000 1.063 222 M CA 1.435 56.780 55.300 0.075 0.000 1.119 222 M CB -0.156 32.481 32.600 0.062 0.000 1.377 222 M HN 0.315 nan 8.290 nan 0.000 0.415 223 K N 0.714 121.192 120.400 0.131 0.000 2.025 223 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 223 K C 1.921 178.644 176.600 0.205 0.000 1.049 223 K CA 1.400 57.805 56.287 0.196 0.000 0.933 223 K CB -0.091 32.493 32.500 0.141 0.000 0.714 223 K HN 0.258 nan 8.250 nan 0.000 0.438 224 R N -0.292 120.216 120.500 0.013 0.000 2.115 224 R HA -0.132 4.207 4.340 -0.000 0.000 0.230 224 R C 2.314 178.674 176.300 0.100 0.000 1.111 224 R CA 1.349 57.446 56.100 -0.005 0.000 0.976 224 R CB -0.945 29.226 30.300 -0.215 0.000 0.870 224 R HN 0.486 nan 8.270 nan 0.000 0.445 225 H N 1.716 120.796 119.070 0.016 0.000 2.267 225 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 225 H C 1.882 177.234 175.328 0.040 0.000 1.080 225 H CA 1.856 57.915 56.048 0.019 0.000 1.278 225 H CB 0.198 29.965 29.762 0.009 0.000 1.365 225 H HN -0.156 nan 8.280 nan 0.000 0.489 226 K N -0.064 120.382 120.400 0.077 0.000 2.032 226 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 226 K C 2.213 178.756 176.600 -0.095 0.000 1.048 226 K CA 1.453 57.716 56.287 -0.040 0.000 0.927 226 K CB -0.850 31.682 32.500 0.052 0.000 0.712 226 K HN 0.473 nan 8.250 nan 0.000 0.441 227 W N 1.866 123.135 121.300 -0.053 0.000 2.525 227 W HA -0.114 4.546 4.660 -0.000 0.000 0.259 227 W C 2.404 178.886 176.519 -0.062 0.000 1.253 227 W CA 1.416 58.734 57.345 -0.046 0.000 1.262 227 W CB -0.453 28.992 29.460 -0.025 0.000 1.122 227 W HN 0.178 nan 8.180 nan 0.000 0.607 228 S N -0.647 115.099 115.700 0.076 0.000 2.400 228 S HA -0.213 4.256 4.470 -0.000 0.000 0.232 228 S C 1.779 176.364 174.600 -0.026 0.000 1.025 228 S CA 1.501 59.710 58.200 0.015 0.000 0.993 228 S CB -1.077 62.099 63.200 -0.040 0.000 0.808 228 S HN 0.085 nan 8.310 nan 0.000 0.478 229 V N 1.859 121.723 119.914 -0.083 0.000 2.332 229 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 229 V C 2.486 178.539 176.094 -0.068 0.000 1.055 229 V CA 1.961 64.204 62.300 -0.097 0.000 1.038 229 V CB -0.733 31.004 31.823 -0.144 0.000 0.651 229 V HN 0.507 nan 8.190 nan 0.000 0.450 230 L N -1.185 120.001 121.223 -0.062 0.000 2.168 230 L HA 0.021 4.361 4.340 -0.000 0.000 0.203 230 L C 2.559 179.464 176.870 0.058 0.000 1.078 230 L CA 0.745 55.573 54.840 -0.021 0.000 0.780 230 L CB -0.541 41.480 42.059 -0.064 0.000 0.939 230 L HN 0.142 nan 8.230 nan 0.000 0.451 231 K N 0.401 120.866 120.400 0.109 0.000 2.209 231 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 231 K C 2.037 178.667 176.600 0.050 0.000 1.048 231 K CA 1.612 57.960 56.287 0.101 0.000 0.940 231 K CB -0.296 32.272 32.500 0.113 0.000 0.729 231 K HN 0.396 nan 8.250 nan 0.000 0.451 232 S N 0.502 116.218 115.700 0.028 0.000 2.539 232 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 232 S C 0.674 175.278 174.600 0.007 0.000 0.987 232 S CA -0.713 57.495 58.200 0.014 0.000 0.929 232 S CB -0.057 63.146 63.200 0.004 0.000 0.832 232 S HN 0.274 nan 8.310 nan 0.000 0.492 233 R N 1.491 121.994 120.500 0.005 0.000 2.679 233 R HA 0.311 4.651 4.340 -0.000 0.000 0.268 233 R C -0.988 175.315 176.300 0.005 0.000 1.044 233 R CA -0.035 56.063 56.100 -0.002 0.000 1.105 233 R CB 0.191 30.485 30.300 -0.009 0.000 0.989 233 R HN 0.117 nan 8.270 nan 0.000 0.447 234 K N 3.043 123.445 120.400 0.004 0.000 2.324 234 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 234 K C -0.836 175.771 176.600 0.012 0.000 0.932 234 K CA -0.662 55.631 56.287 0.009 0.000 0.799 234 K CB 2.030 34.536 32.500 0.009 0.000 1.154 234 K HN 0.414 nan 8.250 nan 0.000 0.425 235 L N 1.549 122.782 121.223 0.017 0.000 2.330 235 L HA 0.851 5.190 4.340 -0.000 0.000 0.271 235 L C -0.559 176.335 176.870 0.039 0.000 1.013 235 L CA -1.001 53.854 54.840 0.024 0.000 0.816 235 L CB 1.955 44.025 42.059 0.018 0.000 1.287 235 L HN 0.725 nan 8.230 nan 0.000 0.435 236 A N 1.267 124.122 122.820 0.058 0.000 2.488 236 A HA 0.592 4.911 4.320 -0.000 0.000 0.298 236 A C -2.083 175.590 177.584 0.150 0.000 1.044 236 A CA -0.387 51.699 52.037 0.083 0.000 0.693 236 A CB 1.355 20.386 19.000 0.051 0.000 1.272 236 A HN 0.517 nan 8.150 nan 0.000 0.402 237 Y N 2.774 123.074 120.300 -0.001 0.000 2.331 237 Y HA 0.627 5.176 4.550 -0.000 0.000 0.338 237 Y C 0.016 175.915 175.900 -0.001 0.000 0.976 237 Y CA -1.369 56.730 58.100 -0.001 0.000 1.137 237 Y CB 1.190 39.650 38.460 -0.000 0.000 1.172 237 Y HN 0.600 nan 8.280 nan 0.000 0.478 238 R N 7.337 127.732 120.500 -0.176 0.000 2.681 238 R HA 0.273 4.613 4.340 -0.000 0.000 0.277 238 R C -2.663 173.446 176.300 -0.318 0.000 1.563 238 R CA -1.424 54.534 56.100 -0.237 0.000 1.673 238 R CB 0.422 30.670 30.300 -0.088 0.000 1.258 238 R HN 0.576 nan 8.270 nan 0.000 0.650 239 P HA 0.237 nan 4.420 nan 0.000 0.274 239 P C -2.234 174.945 177.300 -0.201 0.000 1.237 239 P CA -0.873 61.994 63.100 -0.387 0.000 0.793 239 P CB 0.266 31.641 31.700 -0.540 0.000 0.977 240 P HA 0.311 nan 4.420 nan 0.000 0.278 240 P C -1.201 176.057 177.300 -0.069 0.000 1.238 240 P CA -0.023 63.033 63.100 -0.074 0.000 0.794 240 P CB 1.766 33.440 31.700 -0.043 0.000 0.955 241 K N 0.000 120.366 120.400 -0.056 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 241 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543