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 2qib_1_B DATA FIRST_RESID 14 DATA SEQUENCE RRQQLIGVAL DLFSRRSPDE VSIDEIASAA GISRPLVYHY FPGKLSLYEA DATA SEQUENCE ALQRASDDLA DRFVEPRQGP LGARLLRVXG RYFDFVDEHG PGFSALXRXX DATA SEQUENCE XXXXSTTTNA LVDSVRQAAY VQILSHLDVT EPPARLELVV RSWISLAEST DATA SEQUENCE ALLWLDGRRI PRAELETQLV HDFAALXAVS AAYDEEXGAL VRRVLADEPE DATA SEQUENCE XGPFGDLVDR LLALS 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.121 176.300 -0.299 0.000 0.893 14 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 14 R CB 0.000 30.304 30.300 0.006 0.000 0.687 15 R N 0.843 121.083 120.500 -0.432 0.000 2.081 15 R HA -0.023 4.293 4.340 -0.040 0.000 0.235 15 R C 1.519 177.723 176.300 -0.159 0.000 1.131 15 R CA 2.200 57.975 56.100 -0.540 0.000 0.960 15 R CB -0.075 30.005 30.300 -0.366 0.000 0.856 15 R HN 0.402 nan 8.270 nan 0.000 0.436 16 Q N -0.293 119.456 119.800 -0.085 0.000 2.119 16 Q HA -0.198 4.119 4.340 -0.040 0.000 0.201 16 Q C 2.176 178.161 176.000 -0.025 0.000 0.972 16 Q CA 1.322 57.113 55.803 -0.021 0.000 0.847 16 Q CB -0.043 28.689 28.738 -0.009 0.000 0.903 16 Q HN 0.364 nan 8.270 nan 0.000 0.433 17 Q N 0.740 120.512 119.800 -0.046 0.000 2.084 17 Q HA -0.199 4.117 4.340 -0.040 0.000 0.202 17 Q C 2.130 178.107 176.000 -0.039 0.000 0.978 17 Q CA 1.144 56.925 55.803 -0.037 0.000 0.844 17 Q CB -0.122 28.595 28.738 -0.035 0.000 0.898 17 Q HN 0.350 nan 8.270 nan 0.000 0.426 18 L N 0.734 121.922 121.223 -0.057 0.000 2.046 18 L HA -0.142 4.174 4.340 -0.040 0.000 0.208 18 L C 2.212 179.059 176.870 -0.039 0.000 1.077 18 L CA 1.485 56.302 54.840 -0.038 0.000 0.747 18 L CB -0.516 41.532 42.059 -0.018 0.000 0.896 18 L HN 0.229 nan 8.230 nan 0.000 0.432 19 I N -0.399 120.166 120.570 -0.008 0.000 2.226 19 I HA -0.231 3.915 4.170 -0.040 0.000 0.245 19 I C 2.485 178.589 176.117 -0.022 0.000 1.100 19 I CA 1.360 62.645 61.300 -0.025 0.000 1.374 19 I CB -1.102 36.921 38.000 0.039 0.000 1.057 19 I HN 0.426 nan 8.210 nan 0.000 0.413 20 G N 0.350 109.143 108.800 -0.013 0.000 2.418 20 G HA2 -0.184 3.752 3.960 -0.040 0.000 0.217 20 G HA3 -0.184 3.752 3.960 -0.040 0.000 0.217 20 G C 1.717 176.603 174.900 -0.023 0.000 1.158 20 G CA 0.891 45.986 45.100 -0.008 0.000 0.771 20 G HN 0.246 nan 8.290 nan 0.000 0.545 21 V N 1.491 121.381 119.914 -0.041 0.000 2.295 21 V HA -0.124 3.972 4.120 -0.040 0.000 0.246 21 V C 3.326 179.363 176.094 -0.095 0.000 1.049 21 V CA 2.045 64.308 62.300 -0.062 0.000 1.024 21 V CB -0.817 30.967 31.823 -0.064 0.000 0.648 21 V HN 0.479 nan 8.190 nan 0.000 0.447 22 A N -0.195 122.564 122.820 -0.102 0.000 1.902 22 A HA -0.196 4.100 4.320 -0.040 0.000 0.217 22 A C 2.157 179.736 177.584 -0.008 0.000 1.181 22 A CA 2.043 53.994 52.037 -0.144 0.000 0.623 22 A CB -0.612 18.345 19.000 -0.072 0.000 0.818 22 A HN 0.441 nan 8.150 nan 0.000 0.443 23 L N 0.568 121.823 121.223 0.053 0.000 2.046 23 L HA -0.171 4.146 4.340 -0.040 0.000 0.208 23 L C 1.923 178.839 176.870 0.076 0.000 1.077 23 L CA 2.820 57.721 54.840 0.101 0.000 0.747 23 L CB -0.877 41.221 42.059 0.065 0.000 0.896 23 L HN 0.534 nan 8.230 nan 0.000 0.432 24 D N -0.855 119.547 120.400 0.004 0.000 2.092 24 D HA -0.234 4.383 4.640 -0.040 0.000 0.193 24 D C 2.158 178.433 176.300 -0.042 0.000 0.994 24 D CA 1.935 55.916 54.000 -0.030 0.000 0.828 24 D CB -0.175 40.593 40.800 -0.053 0.000 0.963 24 D HN 0.429 nan 8.370 nan 0.000 0.450 25 L N -0.867 120.294 121.223 -0.103 0.000 2.056 25 L HA -0.082 4.234 4.340 -0.040 0.000 0.207 25 L C 2.181 179.004 176.870 -0.078 0.000 1.078 25 L CA 0.542 55.289 54.840 -0.155 0.000 0.749 25 L CB -0.471 41.412 42.059 -0.294 0.000 0.901 25 L HN 0.077 nan 8.230 nan 0.000 0.433 26 F N 0.047 120.005 119.950 0.014 0.000 2.451 26 F HA -0.108 4.397 4.527 -0.037 0.000 0.299 26 F C 2.638 178.472 175.800 0.056 0.000 1.101 26 F CA 0.728 58.762 58.000 0.056 0.000 1.436 26 F CB -0.659 38.367 39.000 0.042 0.000 1.074 26 F HN -0.021 nan 8.300 nan 0.000 0.553 27 S N -0.491 115.327 115.700 0.197 0.000 2.395 27 S HA -0.072 4.375 4.470 -0.040 0.000 0.225 27 S C 2.041 176.679 174.600 0.063 0.000 1.027 27 S CA 0.720 58.996 58.200 0.127 0.000 0.965 27 S CB -0.085 63.141 63.200 0.044 0.000 0.812 27 S HN 0.338 nan 8.310 nan 0.000 0.482 28 R N 0.277 120.797 120.500 0.033 0.000 2.161 28 R HA 0.208 4.524 4.340 -0.040 0.000 0.213 28 R C 0.433 176.748 176.300 0.025 0.000 1.055 28 R CA 0.694 56.795 56.100 0.001 0.000 0.996 28 R CB 0.232 30.516 30.300 -0.026 0.000 0.901 28 R HN 0.196 nan 8.270 nan 0.000 0.456 29 R N -0.258 120.281 120.500 0.065 0.000 2.774 29 R HA 0.215 4.531 4.340 -0.040 0.000 0.272 29 R C -0.689 175.689 176.300 0.130 0.000 1.000 29 R CA -0.607 55.535 56.100 0.070 0.000 0.906 29 R CB 1.935 32.261 30.300 0.043 0.000 1.227 29 R HN 0.022 nan 8.270 nan 0.000 0.468 30 S N 1.121 116.882 115.700 0.101 0.000 2.568 30 S HA 0.088 4.534 4.470 -0.040 0.000 0.282 30 S C -1.570 173.129 174.600 0.165 0.000 1.338 30 S CA -0.853 57.416 58.200 0.115 0.000 1.045 30 S CB 0.672 63.907 63.200 0.059 0.000 0.873 30 S HN 0.461 nan 8.310 nan 0.000 0.516 31 P HA -0.093 nan 4.420 nan 0.000 0.223 31 P C 0.906 178.317 177.300 0.185 0.000 1.151 31 P CA 1.040 64.319 63.100 0.297 0.000 0.787 31 P CB -0.179 31.513 31.700 -0.013 0.000 0.788 32 D N 0.557 121.002 120.400 0.074 0.000 2.310 32 D HA -0.170 4.446 4.640 -0.040 0.000 0.212 32 D C 0.948 177.279 176.300 0.051 0.000 0.965 32 D CA 0.833 54.860 54.000 0.045 0.000 0.879 32 D CB -0.495 40.313 40.800 0.015 0.000 0.921 32 D HN 0.294 nan 8.370 nan 0.000 0.510 33 E N 0.035 120.273 120.200 0.063 0.000 2.499 33 E HA 0.208 4.535 4.350 -0.040 0.000 0.199 33 E C -0.540 176.069 176.600 0.014 0.000 1.016 33 E CA -0.173 56.247 56.400 0.034 0.000 0.933 33 E CB 1.472 31.188 29.700 0.027 0.000 1.050 33 E HN 0.063 nan 8.360 nan 0.000 0.462 34 V N 1.779 121.711 119.914 0.028 0.000 2.483 34 V HA 0.210 4.307 4.120 -0.040 0.000 0.297 34 V C -0.015 176.046 176.094 -0.055 0.000 1.027 34 V CA -0.783 61.466 62.300 -0.084 0.000 0.855 34 V CB 1.651 33.298 31.823 -0.294 0.000 0.995 34 V HN 0.166 nan 8.190 nan 0.000 0.424 35 S N 5.099 120.754 115.700 -0.075 0.000 2.681 35 S HA 0.584 5.030 4.470 -0.040 0.000 0.299 35 S C 1.019 175.584 174.600 -0.059 0.000 1.113 35 S CA -0.861 57.322 58.200 -0.028 0.000 1.013 35 S CB 1.591 64.790 63.200 -0.003 0.000 1.076 35 S HN 0.374 nan 8.310 nan 0.000 0.534 36 I N 1.153 121.712 120.570 -0.018 0.000 2.208 36 I HA -0.158 3.989 4.170 -0.040 0.000 0.245 36 I C 1.846 177.946 176.117 -0.028 0.000 1.097 36 I CA 1.501 62.771 61.300 -0.049 0.000 1.363 36 I CB -1.442 36.524 38.000 -0.056 0.000 1.051 36 I HN 0.685 nan 8.210 nan 0.000 0.413 37 D N 0.868 121.275 120.400 0.011 0.000 2.123 37 D HA -0.192 4.424 4.640 -0.040 0.000 0.196 37 D C 2.181 178.471 176.300 -0.017 0.000 0.992 37 D CA 1.202 55.211 54.000 0.014 0.000 0.833 37 D CB -0.110 40.706 40.800 0.027 0.000 0.954 37 D HN 0.436 nan 8.370 nan 0.000 0.455 38 E N -0.153 120.022 120.200 -0.042 0.000 2.077 38 E HA -0.109 4.217 4.350 -0.040 0.000 0.193 38 E C 2.344 178.890 176.600 -0.090 0.000 0.989 38 E CA 0.450 56.810 56.400 -0.066 0.000 0.800 38 E CB -0.007 29.640 29.700 -0.087 0.000 0.746 38 E HN 0.304 nan 8.360 nan 0.000 0.452 39 I N 1.130 121.628 120.570 -0.121 0.000 2.179 39 I HA -0.295 3.851 4.170 -0.040 0.000 0.242 39 I C 2.569 178.644 176.117 -0.069 0.000 1.088 39 I CA 1.043 62.264 61.300 -0.132 0.000 1.357 39 I CB -0.366 37.529 38.000 -0.175 0.000 1.051 39 I HN 0.090 nan 8.210 nan 0.000 0.409 40 A N 0.255 123.052 122.820 -0.039 0.000 1.873 40 A HA -0.250 4.046 4.320 -0.040 0.000 0.218 40 A C 2.496 180.078 177.584 -0.003 0.000 1.193 40 A CA 2.505 54.541 52.037 -0.001 0.000 0.629 40 A CB -0.957 18.057 19.000 0.023 0.000 0.826 40 A HN 0.409 nan 8.150 nan 0.000 0.447 41 S N -0.181 115.512 115.700 -0.012 0.000 2.359 41 S HA -0.113 4.333 4.470 -0.040 0.000 0.224 41 S C 2.305 176.893 174.600 -0.020 0.000 1.035 41 S CA 1.418 59.610 58.200 -0.012 0.000 1.018 41 S CB -0.577 62.613 63.200 -0.016 0.000 0.876 41 S HN 0.853 nan 8.310 nan 0.000 0.448 42 A N 1.080 123.879 122.820 -0.036 0.000 1.972 42 A HA 0.179 4.475 4.320 -0.040 0.000 0.219 42 A C 2.183 179.748 177.584 -0.032 0.000 1.169 42 A CA 1.590 53.602 52.037 -0.041 0.000 0.635 42 A CB -0.730 18.232 19.000 -0.063 0.000 0.810 42 A HN 0.527 nan 8.150 nan 0.000 0.446 43 A N -1.790 121.015 122.820 -0.026 0.000 2.178 43 A HA 0.413 4.710 4.320 -0.040 0.000 0.211 43 A C 1.762 179.346 177.584 -0.000 0.000 1.157 43 A CA 1.156 53.185 52.037 -0.015 0.000 0.780 43 A CB -0.857 18.137 19.000 -0.009 0.000 0.828 43 A HN 1.880 nan 8.150 nan 0.000 0.476 44 G N -0.086 108.715 108.800 0.001 0.000 2.198 44 G HA2 -0.230 3.706 3.960 -0.040 0.000 0.257 44 G HA3 -0.230 3.706 3.960 -0.040 0.000 0.257 44 G C 0.140 175.052 174.900 0.021 0.000 1.042 44 G CA 0.648 45.753 45.100 0.008 0.000 0.791 44 G HN 1.448 nan 8.290 nan 0.000 0.502 45 I N -2.959 117.629 120.570 0.031 0.000 3.206 45 I HA 0.895 5.042 4.170 -0.040 0.000 0.313 45 I C 0.506 176.654 176.117 0.051 0.000 1.103 45 I CA -0.725 60.605 61.300 0.049 0.000 0.985 45 I CB 1.948 39.997 38.000 0.081 0.000 1.240 45 I HN 0.320 nan 8.210 nan 0.000 0.464 46 S N 1.688 117.424 115.700 0.060 0.000 2.632 46 S HA 0.313 4.759 4.470 -0.040 0.000 0.267 46 S C 1.014 175.672 174.600 0.095 0.000 1.276 46 S CA -0.445 57.794 58.200 0.065 0.000 0.998 46 S CB 1.586 64.821 63.200 0.058 0.000 0.953 46 S HN 0.927 nan 8.310 nan 0.000 0.547 47 R N 1.130 121.696 120.500 0.109 0.000 2.083 47 R HA -0.060 4.257 4.340 -0.040 0.000 0.237 47 R C -1.015 175.450 176.300 0.275 0.000 1.137 47 R CA 1.767 57.970 56.100 0.172 0.000 0.951 47 R CB -1.786 28.627 30.300 0.188 0.000 0.851 47 R HN 0.542 nan 8.270 nan 0.000 0.434 48 P HA -0.159 nan 4.420 nan 0.000 0.216 48 P C 1.260 178.694 177.300 0.223 0.000 1.150 48 P CA 0.924 64.165 63.100 0.234 0.000 0.837 48 P CB -0.089 31.681 31.700 0.117 0.000 0.786 49 L N -0.842 120.472 121.223 0.152 0.000 2.201 49 L HA -0.105 4.212 4.340 -0.040 0.000 0.212 49 L C 2.071 179.099 176.870 0.264 0.000 1.105 49 L CA 1.541 56.459 54.840 0.130 0.000 0.775 49 L CB -0.933 41.180 42.059 0.090 0.000 0.913 49 L HN -0.195 nan 8.230 nan 0.000 0.440 50 V N -1.232 118.825 119.914 0.239 0.000 2.343 50 V HA -0.317 3.779 4.120 -0.040 0.000 0.247 50 V C 2.165 178.390 176.094 0.218 0.000 1.051 50 V CA 1.833 64.276 62.300 0.238 0.000 1.036 50 V CB -0.940 30.896 31.823 0.022 0.000 0.654 50 V HN 0.412 nan 8.190 nan 0.000 0.451 51 Y N -0.481 119.951 120.300 0.221 0.000 2.421 51 Y HA -0.167 4.359 4.550 -0.040 0.000 0.292 51 Y C 2.584 178.546 175.900 0.104 0.000 1.136 51 Y CA 1.576 59.778 58.100 0.170 0.000 1.255 51 Y CB -0.629 37.898 38.460 0.111 0.000 0.991 51 Y HN 0.370 nan 8.280 nan 0.000 0.552 52 H N -0.807 118.312 119.070 0.083 0.000 2.319 52 H HA -0.241 4.291 4.556 -0.040 0.000 0.299 52 H C 1.299 176.470 175.328 -0.261 0.000 1.092 52 H CA 2.354 58.308 56.048 -0.157 0.000 1.302 52 H CB -0.274 29.278 29.762 -0.351 0.000 1.373 52 H HN 0.359 nan 8.280 nan 0.000 0.497 53 Y N -0.945 119.358 120.300 0.005 0.000 2.347 53 Y HA 0.101 4.627 4.550 -0.040 0.000 0.294 53 Y C 0.371 175.862 175.900 -0.682 0.000 1.117 53 Y CA 0.339 58.239 58.100 -0.334 0.000 1.184 53 Y CB 0.265 38.592 38.460 -0.221 0.000 1.047 53 Y HN -0.010 nan 8.280 nan 0.000 0.546 54 F N 0.414 120.463 119.950 0.166 0.000 2.518 54 F HA 0.362 4.868 4.527 -0.036 0.000 0.323 54 F C -1.662 174.211 175.800 0.120 0.000 1.129 54 F CA -2.916 55.146 58.000 0.104 0.000 0.920 54 F CB 1.516 40.558 39.000 0.069 0.000 1.160 54 F HN -0.266 nan 8.300 nan 0.000 0.440 55 P HA -0.029 nan 4.420 nan 0.000 0.216 55 P C 0.479 178.001 177.300 0.369 0.000 1.150 55 P CA 1.353 64.607 63.100 0.256 0.000 0.843 55 P CB 0.522 32.321 31.700 0.164 0.000 0.787 56 G N -1.781 107.200 108.800 0.301 0.000 2.606 56 G HA2 0.272 4.208 3.960 -0.040 0.000 0.300 56 G HA3 0.272 4.208 3.960 -0.040 0.000 0.300 56 G C 0.199 175.190 174.900 0.151 0.000 1.360 56 G CA -0.192 45.075 45.100 0.277 0.000 0.783 56 G HN -0.092 nan 8.290 nan 0.000 0.484 57 K N -0.915 119.560 120.400 0.126 0.000 2.063 57 K HA -0.089 4.207 4.320 -0.040 0.000 0.208 57 K C 2.394 179.061 176.600 0.113 0.000 1.048 57 K CA 1.761 58.114 56.287 0.109 0.000 0.928 57 K CB -0.237 32.340 32.500 0.130 0.000 0.713 57 K HN 0.260 nan 8.250 nan 0.000 0.442 58 L N 1.200 122.474 121.223 0.085 0.000 2.046 58 L HA -0.167 4.149 4.340 -0.040 0.000 0.208 58 L C 2.269 179.199 176.870 0.101 0.000 1.077 58 L CA 2.324 57.199 54.840 0.058 0.000 0.747 58 L CB -0.753 41.324 42.059 0.029 0.000 0.896 58 L HN 0.362 nan 8.230 nan 0.000 0.432 59 S N -1.042 114.736 115.700 0.129 0.000 2.382 59 S HA -0.196 4.250 4.470 -0.040 0.000 0.228 59 S C 1.999 176.656 174.600 0.094 0.000 1.027 59 S CA 1.325 59.634 58.200 0.182 0.000 0.991 59 S CB -0.978 62.401 63.200 0.297 0.000 0.823 59 S HN 0.385 nan 8.310 nan 0.000 0.469 60 L N 0.464 121.623 121.223 -0.107 0.000 2.072 60 L HA 0.156 4.472 4.340 -0.040 0.000 0.205 60 L C 2.211 178.988 176.870 -0.155 0.000 1.079 60 L CA 1.525 56.047 54.840 -0.529 0.000 0.752 60 L CB -1.461 40.248 42.059 -0.583 0.000 0.906 60 L HN 0.379 nan 8.230 nan 0.000 0.436 61 Y N 0.938 121.149 120.300 -0.148 0.000 2.102 61 Y HA -0.329 4.192 4.550 -0.048 0.000 0.280 61 Y C 2.428 178.182 175.900 -0.244 0.000 1.178 61 Y CA 2.476 60.335 58.100 -0.402 0.000 1.146 61 Y CB -0.108 37.997 38.460 -0.592 0.000 0.968 61 Y HN 0.399 nan 8.280 nan 0.000 0.504 62 E N -0.444 119.740 120.200 -0.026 0.000 2.106 62 E HA -0.169 4.157 4.350 -0.040 0.000 0.192 62 E C 2.349 178.908 176.600 -0.068 0.000 0.984 62 E CA 0.815 57.194 56.400 -0.034 0.000 0.806 62 E CB -0.309 29.429 29.700 0.063 0.000 0.750 62 E HN 0.580 nan 8.360 nan 0.000 0.458 63 A N 1.493 124.289 122.820 -0.041 0.000 1.898 63 A HA -0.092 4.205 4.320 -0.040 0.000 0.216 63 A C 2.386 179.933 177.584 -0.063 0.000 1.181 63 A CA 1.591 53.629 52.037 0.001 0.000 0.620 63 A CB -0.604 18.441 19.000 0.076 0.000 0.819 63 A HN 0.289 nan 8.150 nan 0.000 0.442 64 A N -0.450 122.289 122.820 -0.135 0.000 1.877 64 A HA -0.040 4.256 4.320 -0.040 0.000 0.216 64 A C 2.127 179.612 177.584 -0.166 0.000 1.186 64 A CA 1.731 53.699 52.037 -0.117 0.000 0.620 64 A CB -0.654 18.306 19.000 -0.068 0.000 0.822 64 A HN 0.707 nan 8.150 nan 0.000 0.443 65 L N 0.002 121.042 121.223 -0.304 0.000 2.083 65 L HA -0.205 4.111 4.340 -0.040 0.000 0.209 65 L C 2.525 179.330 176.870 -0.109 0.000 1.083 65 L CA 2.636 57.325 54.840 -0.251 0.000 0.752 65 L CB -0.688 41.169 42.059 -0.337 0.000 0.899 65 L HN 0.638 nan 8.230 nan 0.000 0.433 66 Q N -0.513 119.241 119.800 -0.077 0.000 2.084 66 Q HA -0.282 4.034 4.340 -0.040 0.000 0.202 66 Q C 2.459 178.446 176.000 -0.021 0.000 0.978 66 Q CA 1.829 57.614 55.803 -0.031 0.000 0.844 66 Q CB -0.203 28.533 28.738 -0.004 0.000 0.898 66 Q HN 0.557 nan 8.270 nan 0.000 0.426 67 R N -0.269 120.221 120.500 -0.018 0.000 2.073 67 R HA -0.154 4.163 4.340 -0.040 0.000 0.234 67 R C 2.220 178.526 176.300 0.010 0.000 1.134 67 R CA 1.445 57.546 56.100 0.002 0.000 0.952 67 R CB -0.379 29.929 30.300 0.012 0.000 0.850 67 R HN 0.348 nan 8.270 nan 0.000 0.433 68 A N -0.026 122.794 122.820 0.000 0.000 1.902 68 A HA -0.134 4.162 4.320 -0.040 0.000 0.217 68 A C 2.212 179.821 177.584 0.043 0.000 1.181 68 A CA 1.913 53.974 52.037 0.041 0.000 0.623 68 A CB -0.583 18.387 19.000 -0.050 0.000 0.818 68 A HN 0.424 nan 8.150 nan 0.000 0.443 69 S N 0.194 115.881 115.700 -0.022 0.000 2.368 69 S HA -0.155 4.291 4.470 -0.040 0.000 0.225 69 S C 1.617 176.139 174.600 -0.131 0.000 1.030 69 S CA 1.469 59.620 58.200 -0.081 0.000 0.999 69 S CB -0.441 62.735 63.200 -0.040 0.000 0.844 69 S HN 0.614 nan 8.310 nan 0.000 0.459 70 D N 1.139 121.493 120.400 -0.077 0.000 2.117 70 D HA -0.103 4.513 4.640 -0.040 0.000 0.197 70 D C 1.725 177.958 176.300 -0.111 0.000 0.987 70 D CA 1.005 54.959 54.000 -0.077 0.000 0.829 70 D CB -0.555 40.226 40.800 -0.032 0.000 0.961 70 D HN 0.306 nan 8.370 nan 0.000 0.460 71 D N 0.269 120.624 120.400 -0.075 0.000 2.092 71 D HA -0.150 4.466 4.640 -0.040 0.000 0.193 71 D C 2.063 178.214 176.300 -0.248 0.000 0.994 71 D CA 0.561 54.532 54.000 -0.049 0.000 0.828 71 D CB -0.312 40.569 40.800 0.135 0.000 0.963 71 D HN 0.077 nan 8.370 nan 0.000 0.450 72 L N 0.795 121.702 121.223 -0.528 0.000 2.017 72 L HA -0.006 4.311 4.340 -0.040 0.000 0.208 72 L C 2.348 178.566 176.870 -1.087 0.000 1.073 72 L CA 2.330 56.571 54.840 -0.997 0.000 0.745 72 L CB -1.283 39.940 42.059 -1.395 0.000 0.894 72 L HN 0.106 nan 8.230 nan 0.000 0.432 73 A N -0.889 121.476 122.820 -0.759 0.000 1.908 73 A HA -0.243 4.054 4.320 -0.040 0.000 0.218 73 A C 1.992 179.338 177.584 -0.398 0.000 1.181 73 A CA 1.981 53.655 52.037 -0.606 0.000 0.627 73 A CB -0.858 18.023 19.000 -0.197 0.000 0.818 73 A HN 0.543 nan 8.150 nan 0.000 0.445 74 D N -0.559 119.677 120.400 -0.274 0.000 2.178 74 D HA -0.095 4.521 4.640 -0.040 0.000 0.202 74 D C 2.062 178.289 176.300 -0.121 0.000 0.974 74 D CA 0.899 54.820 54.000 -0.131 0.000 0.841 74 D CB -0.337 40.413 40.800 -0.082 0.000 0.953 74 D HN 0.459 nan 8.370 nan 0.000 0.478 75 R N -0.269 120.091 120.500 -0.234 0.000 2.237 75 R HA -0.050 4.266 4.340 -0.040 0.000 0.219 75 R C 1.520 177.837 176.300 0.028 0.000 1.080 75 R CA 0.393 56.422 56.100 -0.119 0.000 0.995 75 R CB -0.137 30.075 30.300 -0.145 0.000 0.875 75 R HN 0.177 nan 8.270 nan 0.000 0.462 76 F N 0.475 120.415 119.950 -0.017 0.000 2.558 76 F HA 0.008 4.508 4.527 -0.044 0.000 0.298 76 F C 1.031 176.837 175.800 0.011 0.000 1.119 76 F CA -0.414 57.577 58.000 -0.014 0.000 1.451 76 F CB -0.380 38.606 39.000 -0.023 0.000 1.091 76 F HN -0.314 nan 8.300 nan 0.000 0.563 77 V N 1.715 121.740 119.914 0.184 0.000 2.479 77 V HA 0.144 4.240 4.120 -0.040 0.000 0.281 77 V C -0.076 176.094 176.094 0.127 0.000 1.031 77 V CA 0.049 62.431 62.300 0.136 0.000 1.038 77 V CB 0.677 32.546 31.823 0.077 0.000 0.981 77 V HN 0.096 nan 8.190 nan 0.000 0.478 78 E N 7.092 127.395 120.200 0.171 0.000 2.290 78 E HA 0.539 4.865 4.350 -0.040 0.000 0.274 78 E C -2.918 173.801 176.600 0.199 0.000 0.889 78 E CA -2.059 54.431 56.400 0.151 0.000 0.760 78 E CB 2.293 32.039 29.700 0.077 0.000 1.206 78 E HN 0.371 nan 8.360 nan 0.000 0.419 79 P HA 0.132 nan 4.420 nan 0.000 0.266 79 P C -0.717 176.647 177.300 0.107 0.000 1.195 79 P CA 0.053 63.194 63.100 0.069 0.000 0.768 79 P CB 0.448 32.171 31.700 0.039 0.000 0.838 80 R N 2.650 123.140 120.500 -0.016 0.000 3.268 80 R HA 0.163 4.479 4.340 -0.040 0.000 0.217 80 R C 0.172 176.467 176.300 -0.007 0.000 1.568 80 R CA 0.067 56.132 56.100 -0.059 0.000 1.322 80 R CB -0.248 29.911 30.300 -0.234 0.000 1.280 80 R HN 0.513 nan 8.270 nan 0.000 0.667 81 Q N 0.588 120.408 119.800 0.033 0.000 2.284 81 Q HA 0.437 4.753 4.340 -0.040 0.000 0.269 81 Q C -0.446 175.560 176.000 0.011 0.000 1.026 81 Q CA -0.085 55.724 55.803 0.011 0.000 0.831 81 Q CB 1.975 30.717 28.738 0.006 0.000 1.322 81 Q HN 0.572 nan 8.270 nan 0.000 0.419 82 G N 2.954 111.753 108.800 -0.002 0.000 2.741 82 G HA2 -0.182 3.754 3.960 -0.040 0.000 0.222 82 G HA3 -0.182 3.754 3.960 -0.040 0.000 0.222 82 G C -2.585 172.306 174.900 -0.016 0.000 1.364 82 G CA -0.658 44.436 45.100 -0.009 0.000 0.866 82 G HN 0.554 nan 8.290 nan 0.000 0.555 83 P HA 0.299 nan 4.420 nan 0.000 0.266 83 P C 1.370 178.634 177.300 -0.060 0.000 1.195 83 P CA -0.259 62.819 63.100 -0.038 0.000 0.768 83 P CB 0.305 31.983 31.700 -0.035 0.000 0.838 84 L N 2.030 123.205 121.223 -0.079 0.000 2.093 84 L HA -0.107 4.210 4.340 -0.040 0.000 0.208 84 L C 2.592 179.351 176.870 -0.185 0.000 1.085 84 L CA 1.947 56.709 54.840 -0.131 0.000 0.755 84 L CB -1.127 40.847 42.059 -0.142 0.000 0.904 84 L HN 0.577 nan 8.230 nan 0.000 0.435 85 G N -0.253 108.455 108.800 -0.153 0.000 2.440 85 G HA2 -0.289 3.648 3.960 -0.040 0.000 0.218 85 G HA3 -0.289 3.648 3.960 -0.040 0.000 0.218 85 G C 1.771 176.587 174.900 -0.140 0.000 1.154 85 G CA 0.842 45.841 45.100 -0.168 0.000 0.767 85 G HN 0.466 nan 8.290 nan 0.000 0.552 86 A N 0.775 123.535 122.820 -0.100 0.000 1.940 86 A HA -0.043 4.253 4.320 -0.040 0.000 0.219 86 A C 2.456 179.989 177.584 -0.085 0.000 1.176 86 A CA 1.695 53.688 52.037 -0.072 0.000 0.631 86 A CB -0.357 18.615 19.000 -0.046 0.000 0.814 86 A HN 0.408 nan 8.150 nan 0.000 0.446 87 R N -1.263 119.162 120.500 -0.124 0.000 2.066 87 R HA -0.082 4.234 4.340 -0.040 0.000 0.232 87 R C 2.111 178.291 176.300 -0.200 0.000 1.131 87 R CA 1.407 57.411 56.100 -0.159 0.000 0.955 87 R CB -0.609 29.548 30.300 -0.238 0.000 0.851 87 R HN 0.465 nan 8.270 nan 0.000 0.432 88 L N 1.029 122.097 121.223 -0.259 0.000 2.056 88 L HA -0.106 4.210 4.340 -0.040 0.000 0.207 88 L C 2.058 178.868 176.870 -0.101 0.000 1.078 88 L CA 1.378 56.062 54.840 -0.260 0.000 0.749 88 L CB -0.527 41.290 42.059 -0.404 0.000 0.901 88 L HN 0.104 nan 8.230 nan 0.000 0.433 89 L N -0.322 120.857 121.223 -0.074 0.000 2.042 89 L HA -0.207 4.109 4.340 -0.040 0.000 0.210 89 L C 2.697 179.574 176.870 0.012 0.000 1.076 89 L CA 1.722 56.555 54.840 -0.012 0.000 0.749 89 L CB -0.598 41.451 42.059 -0.018 0.000 0.893 89 L HN 0.255 nan 8.230 nan 0.000 0.432 90 R N -1.096 119.400 120.500 -0.006 0.000 2.081 90 R HA -0.069 4.247 4.340 -0.040 0.000 0.235 90 R C 1.047 177.383 176.300 0.059 0.000 1.131 90 R CA 0.989 57.100 56.100 0.019 0.000 0.960 90 R CB -0.619 29.684 30.300 0.006 0.000 0.856 90 R HN 0.225 nan 8.270 nan 0.000 0.436 94 R N -0.492 120.123 120.500 0.192 0.000 2.092 94 R HA 0.024 4.340 4.340 -0.040 0.000 0.231 94 R C 2.165 178.629 176.300 0.273 0.000 1.119 94 R CA 1.464 57.684 56.100 0.198 0.000 0.970 94 R CB -0.399 30.001 30.300 0.166 0.000 0.864 94 R HN 0.416 nan 8.270 nan 0.000 0.440 95 Y N 0.771 121.185 120.300 0.189 0.000 2.145 95 Y HA -0.200 4.324 4.550 -0.044 0.000 0.286 95 Y C 1.797 177.740 175.900 0.072 0.000 1.145 95 Y CA 1.229 59.420 58.100 0.151 0.000 1.148 95 Y CB -0.541 38.034 38.460 0.192 0.000 0.981 95 Y HN -0.133 nan 8.280 nan 0.000 0.507 96 F N 0.773 120.623 119.950 -0.167 0.000 2.234 96 F HA -0.162 4.346 4.527 -0.032 0.000 0.299 96 F C 2.201 177.907 175.800 -0.156 0.000 1.087 96 F CA 1.700 59.487 58.000 -0.355 0.000 1.340 96 F CB -0.556 38.164 39.000 -0.466 0.000 1.031 96 F HN 0.067 nan 8.300 nan 0.000 0.500 97 D N -0.242 120.232 120.400 0.124 0.000 2.092 97 D HA -0.251 4.365 4.640 -0.040 0.000 0.193 97 D C 2.115 178.472 176.300 0.095 0.000 0.994 97 D CA 1.361 55.426 54.000 0.108 0.000 0.828 97 D CB -0.826 40.046 40.800 0.119 0.000 0.963 97 D HN 0.262 nan 8.370 nan 0.000 0.450 98 F N 1.255 121.196 119.950 -0.015 0.000 2.095 98 F HA -0.230 4.269 4.527 -0.047 0.000 0.298 98 F C 2.249 178.026 175.800 -0.038 0.000 1.104 98 F CA 1.126 59.143 58.000 0.029 0.000 1.232 98 F CB -0.202 38.801 39.000 0.005 0.000 0.987 98 F HN -0.207 nan 8.300 nan 0.000 0.475 99 V N 0.556 120.398 119.914 -0.121 0.000 2.295 99 V HA -0.325 3.771 4.120 -0.040 0.000 0.246 99 V C 2.207 178.208 176.094 -0.155 0.000 1.049 99 V CA 2.238 64.280 62.300 -0.430 0.000 1.024 99 V CB -0.791 30.569 31.823 -0.772 0.000 0.648 99 V HN 0.409 nan 8.190 nan 0.000 0.447 100 D N 0.399 120.830 120.400 0.051 0.000 2.103 100 D HA -0.233 4.384 4.640 -0.040 0.000 0.190 100 D C 2.140 178.389 176.300 -0.085 0.000 0.997 100 D CA 2.027 56.095 54.000 0.113 0.000 0.833 100 D CB -0.197 40.738 40.800 0.224 0.000 0.961 100 D HN 0.581 nan 8.370 nan 0.000 0.447 101 E N -1.499 118.582 120.200 -0.198 0.000 2.160 101 E HA -0.187 4.139 4.350 -0.040 0.000 0.195 101 E C 1.103 177.339 176.600 -0.608 0.000 0.991 101 E CA 1.089 57.239 56.400 -0.416 0.000 0.810 101 E CB -0.124 29.242 29.700 -0.556 0.000 0.742 101 E HN 0.576 nan 8.360 nan 0.000 0.466 102 H N -1.474 117.394 119.070 -0.336 0.000 2.528 102 H HA 0.233 4.763 4.556 -0.043 0.000 0.282 102 H C 1.504 176.779 175.328 -0.088 0.000 1.097 102 H CA 0.027 55.910 56.048 -0.274 0.000 1.121 102 H CB 0.686 30.141 29.762 -0.511 0.000 1.590 102 H HN 0.159 nan 8.280 nan 0.000 0.553 103 G N 2.411 111.204 108.800 -0.011 0.000 2.672 103 G HA2 -0.273 3.663 3.960 -0.040 0.000 0.218 103 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.218 103 G C -0.636 174.336 174.900 0.120 0.000 1.238 103 G CA 0.858 45.986 45.100 0.046 0.000 0.791 103 G HN 0.310 nan 8.290 nan 0.000 0.606 104 P HA -0.026 nan 4.420 nan 0.000 0.215 104 P C 2.097 179.471 177.300 0.124 0.000 1.153 104 P CA 1.849 64.993 63.100 0.075 0.000 0.853 104 P CB -0.481 31.245 31.700 0.044 0.000 0.788 105 G N -1.272 107.623 108.800 0.159 0.000 2.402 105 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.216 105 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.216 105 G C 1.405 176.431 174.900 0.210 0.000 1.162 105 G CA 0.224 45.442 45.100 0.197 0.000 0.777 105 G HN 0.178 nan 8.290 nan 0.000 0.539 106 F N 2.249 122.245 119.950 0.077 0.000 2.075 106 F HA -0.103 4.429 4.527 0.009 0.000 0.297 106 F C 2.946 178.786 175.800 0.067 0.000 1.113 106 F CA 1.915 59.965 58.000 0.082 0.000 1.218 106 F CB -0.309 38.746 39.000 0.091 0.000 0.984 106 F HN 0.151 nan 8.300 nan 0.000 0.472 107 S N 0.499 116.300 115.700 0.168 0.000 2.359 107 S HA -0.242 4.204 4.470 -0.040 0.000 0.224 107 S C 2.298 176.887 174.600 -0.018 0.000 1.035 107 S CA 1.305 59.530 58.200 0.043 0.000 1.018 107 S CB -1.026 62.222 63.200 0.080 0.000 0.876 107 S HN 0.549 nan 8.310 nan 0.000 0.448 108 A N 1.065 123.901 122.820 0.026 0.000 1.902 108 A HA 0.070 4.366 4.320 -0.040 0.000 0.217 108 A C 1.221 178.796 177.584 -0.015 0.000 1.181 108 A CA 0.750 52.795 52.037 0.013 0.000 0.623 108 A CB -0.636 18.392 19.000 0.047 0.000 0.818 108 A HN 0.403 nan 8.150 nan 0.000 0.443 119 T N -1.574 112.984 114.554 0.006 0.000 2.951 119 T HA 0.003 4.330 4.350 -0.040 0.000 0.268 119 T C 1.705 176.414 174.700 0.014 0.000 1.073 119 T CA 2.032 64.136 62.100 0.007 0.000 1.134 119 T CB -1.220 67.651 68.868 0.006 0.000 0.884 119 T HN 0.672 nan 8.240 nan 0.000 0.479 120 T N 2.581 117.148 114.554 0.021 0.000 2.746 120 T HA -0.114 4.212 4.350 -0.040 0.000 0.267 120 T C 2.420 177.138 174.700 0.029 0.000 1.039 120 T CA 2.123 64.239 62.100 0.027 0.000 1.142 120 T CB -0.881 68.009 68.868 0.037 0.000 0.866 120 T HN 0.834 nan 8.240 nan 0.000 0.444 121 T N 0.844 115.421 114.554 0.039 0.000 2.821 121 T HA -0.085 4.241 4.350 -0.040 0.000 0.267 121 T C 1.916 176.632 174.700 0.026 0.000 1.046 121 T CA 1.059 63.186 62.100 0.046 0.000 1.139 121 T CB -0.415 68.513 68.868 0.100 0.000 0.871 121 T HN 0.144 nan 8.240 nan 0.000 0.454 122 N N 2.429 121.139 118.700 0.017 0.000 2.104 122 N HA 0.038 4.754 4.740 -0.040 0.000 0.190 122 N C 2.252 177.768 175.510 0.009 0.000 1.024 122 N CA 1.679 54.733 53.050 0.007 0.000 0.853 122 N CB -0.955 37.533 38.487 0.001 0.000 1.008 122 N HN 0.641 nan 8.380 nan 0.000 0.424 123 A N 0.799 123.626 122.820 0.011 0.000 1.902 123 A HA -0.072 4.225 4.320 -0.040 0.000 0.217 123 A C 2.369 179.962 177.584 0.015 0.000 1.181 123 A CA 1.001 53.045 52.037 0.012 0.000 0.623 123 A CB -0.723 18.285 19.000 0.013 0.000 0.818 123 A HN 0.239 nan 8.150 nan 0.000 0.443 124 L N -0.759 120.473 121.223 0.015 0.000 2.027 124 L HA -0.144 4.172 4.340 -0.040 0.000 0.206 124 L C 2.547 179.427 176.870 0.018 0.000 1.074 124 L CA 1.021 55.868 54.840 0.012 0.000 0.745 124 L CB -0.541 41.519 42.059 0.002 0.000 0.898 124 L HN 0.240 nan 8.230 nan 0.000 0.433 125 V N -0.204 119.723 119.914 0.020 0.000 2.295 125 V HA -0.310 3.786 4.120 -0.040 0.000 0.246 125 V C 2.136 178.252 176.094 0.035 0.000 1.049 125 V CA 1.946 64.264 62.300 0.030 0.000 1.024 125 V CB -0.550 31.283 31.823 0.017 0.000 0.648 125 V HN 0.437 nan 8.190 nan 0.000 0.447 126 D N 0.453 120.866 120.400 0.023 0.000 2.123 126 D HA -0.157 4.460 4.640 -0.040 0.000 0.196 126 D C 2.437 178.758 176.300 0.035 0.000 0.992 126 D CA 1.876 55.889 54.000 0.021 0.000 0.833 126 D CB -0.355 40.449 40.800 0.007 0.000 0.954 126 D HN 0.608 nan 8.370 nan 0.000 0.455 127 S N -0.043 115.679 115.700 0.036 0.000 2.399 127 S HA -0.118 4.328 4.470 -0.040 0.000 0.231 127 S C 2.193 176.839 174.600 0.077 0.000 1.022 127 S CA 0.988 59.216 58.200 0.047 0.000 0.983 127 S CB -0.558 62.661 63.200 0.033 0.000 0.803 127 S HN 0.106 nan 8.310 nan 0.000 0.480 128 V N 2.468 122.431 119.914 0.081 0.000 2.358 128 V HA -0.114 3.982 4.120 -0.040 0.000 0.246 128 V C 2.920 179.146 176.094 0.220 0.000 1.047 128 V CA 2.017 64.404 62.300 0.146 0.000 1.035 128 V CB -0.834 31.051 31.823 0.103 0.000 0.658 128 V HN 0.476 nan 8.190 nan 0.000 0.452 129 R N 0.031 120.610 120.500 0.132 0.000 2.081 129 R HA -0.239 4.077 4.340 -0.040 0.000 0.235 129 R C 2.393 178.760 176.300 0.113 0.000 1.131 129 R CA 1.777 57.935 56.100 0.098 0.000 0.960 129 R CB -0.421 29.907 30.300 0.047 0.000 0.856 129 R HN 0.459 nan 8.270 nan 0.000 0.436 130 Q N 1.027 120.889 119.800 0.104 0.000 2.084 130 Q HA -0.098 4.218 4.340 -0.040 0.000 0.202 130 Q C 1.984 178.101 176.000 0.196 0.000 0.978 130 Q CA 1.974 57.856 55.803 0.131 0.000 0.844 130 Q CB -0.256 28.531 28.738 0.082 0.000 0.898 130 Q HN 0.342 nan 8.270 nan 0.000 0.426 131 A N 0.399 123.335 122.820 0.193 0.000 1.908 131 A HA -0.090 4.207 4.320 -0.040 0.000 0.218 131 A C 2.321 180.041 177.584 0.227 0.000 1.181 131 A CA 2.025 54.202 52.037 0.233 0.000 0.627 131 A CB -1.288 17.878 19.000 0.277 0.000 0.818 131 A HN 0.549 nan 8.150 nan 0.000 0.445 132 A N -1.395 121.499 122.820 0.122 0.000 1.883 132 A HA -0.144 4.153 4.320 -0.040 0.000 0.217 132 A C 2.137 179.689 177.584 -0.053 0.000 1.186 132 A CA 1.774 53.629 52.037 -0.303 0.000 0.624 132 A CB -0.953 17.725 19.000 -0.537 0.000 0.822 132 A HN 0.741 nan 8.150 nan 0.000 0.444 133 Y N 0.852 121.129 120.300 -0.037 0.000 2.081 133 Y HA -0.264 4.262 4.550 -0.039 0.000 0.280 133 Y C 2.416 178.323 175.900 0.012 0.000 1.163 133 Y CA 2.193 60.299 58.100 0.010 0.000 1.135 133 Y CB -0.578 37.900 38.460 0.030 0.000 0.970 133 Y HN 0.071 nan 8.280 nan 0.000 0.498 134 V N 0.561 120.501 119.914 0.043 0.000 2.287 134 V HA -0.353 3.743 4.120 -0.040 0.000 0.248 134 V C 2.423 178.480 176.094 -0.062 0.000 1.053 134 V CA 2.240 64.520 62.300 -0.032 0.000 1.027 134 V CB -0.770 31.096 31.823 0.071 0.000 0.646 134 V HN 0.437 nan 8.190 nan 0.000 0.447 135 Q N -0.519 119.278 119.800 -0.005 0.000 2.084 135 Q HA -0.097 4.219 4.340 -0.040 0.000 0.202 135 Q C 2.227 178.236 176.000 0.016 0.000 0.978 135 Q CA 1.729 57.554 55.803 0.035 0.000 0.844 135 Q CB -0.451 28.335 28.738 0.080 0.000 0.898 135 Q HN 0.617 nan 8.270 nan 0.000 0.426 136 I N 0.495 120.996 120.570 -0.115 0.000 2.179 136 I HA -0.288 3.858 4.170 -0.040 0.000 0.242 136 I C 2.269 178.302 176.117 -0.140 0.000 1.088 136 I CA 0.987 62.181 61.300 -0.177 0.000 1.357 136 I CB -0.314 37.560 38.000 -0.209 0.000 1.051 136 I HN 0.125 nan 8.210 nan 0.000 0.409 137 L N -0.426 120.665 121.223 -0.219 0.000 2.093 137 L HA -0.206 4.110 4.340 -0.040 0.000 0.208 137 L C 2.736 179.531 176.870 -0.126 0.000 1.085 137 L CA 1.137 55.851 54.840 -0.210 0.000 0.755 137 L CB -0.612 41.243 42.059 -0.340 0.000 0.904 137 L HN 0.254 nan 8.230 nan 0.000 0.435 138 S N -0.864 114.771 115.700 -0.108 0.000 2.359 138 S HA -0.249 4.197 4.470 -0.040 0.000 0.223 138 S C 2.026 176.538 174.600 -0.148 0.000 1.039 138 S CA 1.343 59.470 58.200 -0.121 0.000 1.042 138 S CB -0.303 62.820 63.200 -0.128 0.000 0.915 138 S HN 0.464 nan 8.310 nan 0.000 0.439 139 H N 0.397 119.391 119.070 -0.126 0.000 2.389 139 H HA 0.067 4.599 4.556 -0.039 0.000 0.299 139 H C 1.976 177.230 175.328 -0.123 0.000 1.081 139 H CA 1.378 57.349 56.048 -0.128 0.000 1.345 139 H CB -0.209 29.454 29.762 -0.166 0.000 1.393 139 H HN 0.379 nan 8.280 nan 0.000 0.520 140 L N 0.210 121.424 121.223 -0.015 0.000 2.551 140 L HA -0.076 4.240 4.340 -0.040 0.000 0.228 140 L C 0.548 177.388 176.870 -0.051 0.000 1.153 140 L CA 0.425 55.240 54.840 -0.041 0.000 0.851 140 L CB -0.066 41.969 42.059 -0.040 0.000 0.959 140 L HN 0.242 nan 8.230 nan 0.000 0.451 141 D N 0.675 121.036 120.400 -0.065 0.000 2.746 141 D HA -0.151 4.465 4.640 -0.040 0.000 0.236 141 D C -0.716 175.549 176.300 -0.057 0.000 1.129 141 D CA 0.270 54.230 54.000 -0.066 0.000 0.691 141 D CB -0.483 40.282 40.800 -0.058 0.000 1.077 141 D HN 0.031 nan 8.370 nan 0.000 0.432 142 V N 1.270 121.146 119.914 -0.064 0.000 2.409 142 V HA 0.323 4.419 4.120 -0.040 0.000 0.291 142 V C 1.479 177.538 176.094 -0.059 0.000 1.020 142 V CA 0.276 62.543 62.300 -0.056 0.000 0.848 142 V CB 1.779 33.568 31.823 -0.057 0.000 0.990 142 V HN 0.279 nan 8.190 nan 0.000 0.430 143 T N -0.122 114.409 114.554 -0.039 0.000 3.015 143 T HA 0.241 4.567 4.350 -0.040 0.000 0.250 143 T C 0.498 175.193 174.700 -0.008 0.000 1.057 143 T CA 0.101 62.184 62.100 -0.028 0.000 1.066 143 T CB 0.369 69.225 68.868 -0.021 0.000 0.959 143 T HN 0.469 nan 8.240 nan 0.000 0.488 144 E N 3.150 123.348 120.200 -0.005 0.000 3.167 144 E HA 0.288 4.614 4.350 -0.040 0.000 0.212 144 E C -2.695 173.914 176.600 0.015 0.000 1.143 144 E CA -1.706 54.701 56.400 0.011 0.000 1.002 144 E CB 1.386 31.090 29.700 0.007 0.000 1.315 144 E HN 0.469 nan 8.360 nan 0.000 0.422 145 P HA 0.210 nan 4.420 nan 0.000 0.271 145 P C -2.457 174.871 177.300 0.046 0.000 1.220 145 P CA -1.148 61.973 63.100 0.035 0.000 0.768 145 P CB 0.163 31.903 31.700 0.067 0.000 0.848 146 P HA 0.048 nan 4.420 nan 0.000 0.270 146 P C 1.015 178.340 177.300 0.041 0.000 1.223 146 P CA -0.181 62.936 63.100 0.028 0.000 0.785 146 P CB 0.341 32.050 31.700 0.016 0.000 0.923 147 A N 2.368 125.208 122.820 0.034 0.000 1.917 147 A HA -0.275 4.021 4.320 -0.040 0.000 0.219 147 A C 2.110 179.715 177.584 0.036 0.000 1.182 147 A CA 1.769 53.827 52.037 0.035 0.000 0.633 147 A CB -0.927 18.087 19.000 0.022 0.000 0.819 147 A HN 0.527 nan 8.150 nan 0.000 0.448 148 R N -1.438 119.078 120.500 0.027 0.000 2.115 148 R HA -0.050 4.267 4.340 -0.040 0.000 0.230 148 R C 2.100 178.413 176.300 0.022 0.000 1.111 148 R CA 1.257 57.370 56.100 0.022 0.000 0.976 148 R CB -0.421 29.890 30.300 0.018 0.000 0.870 148 R HN 0.506 nan 8.270 nan 0.000 0.445 149 L N 1.282 122.522 121.223 0.028 0.000 2.044 149 L HA -0.124 4.192 4.340 -0.040 0.000 0.205 149 L C 2.219 179.142 176.870 0.088 0.000 1.075 149 L CA 1.841 56.698 54.840 0.029 0.000 0.747 149 L CB -0.507 41.565 42.059 0.021 0.000 0.903 149 L HN 0.138 nan 8.230 nan 0.000 0.435 150 E N -0.448 119.833 120.200 0.135 0.000 2.070 150 E HA -0.301 4.025 4.350 -0.040 0.000 0.197 150 E C 2.307 179.000 176.600 0.155 0.000 1.004 150 E CA 2.017 58.559 56.400 0.236 0.000 0.805 150 E CB -0.391 29.420 29.700 0.185 0.000 0.744 150 E HN 0.570 nan 8.360 nan 0.000 0.451 151 L N 0.158 121.428 121.223 0.078 0.000 2.046 151 L HA -0.151 4.165 4.340 -0.040 0.000 0.208 151 L C 2.370 179.275 176.870 0.059 0.000 1.077 151 L CA 0.965 55.835 54.840 0.051 0.000 0.747 151 L CB -0.113 41.963 42.059 0.028 0.000 0.896 151 L HN 0.093 nan 8.230 nan 0.000 0.432 152 V N -0.778 119.157 119.914 0.035 0.000 2.295 152 V HA -0.286 3.811 4.120 -0.040 0.000 0.246 152 V C 2.412 178.532 176.094 0.043 0.000 1.049 152 V CA 1.807 64.100 62.300 -0.012 0.000 1.024 152 V CB -0.263 31.491 31.823 -0.115 0.000 0.648 152 V HN 0.327 nan 8.190 nan 0.000 0.447 153 V N -0.118 119.866 119.914 0.117 0.000 2.307 153 V HA -0.224 3.873 4.120 -0.040 0.000 0.245 153 V C 2.558 178.865 176.094 0.356 0.000 1.045 153 V CA 2.007 64.473 62.300 0.278 0.000 1.024 153 V CB -0.793 31.218 31.823 0.313 0.000 0.651 153 V HN 0.466 nan 8.190 nan 0.000 0.449 154 R N 0.874 121.532 120.500 0.262 0.000 2.096 154 R HA -0.131 4.186 4.340 -0.040 0.000 0.235 154 R C 2.581 178.957 176.300 0.127 0.000 1.127 154 R CA 1.705 57.899 56.100 0.156 0.000 0.968 154 R CB -0.591 29.716 30.300 0.011 0.000 0.861 154 R HN 0.704 nan 8.270 nan 0.000 0.440 155 S N -0.178 115.597 115.700 0.125 0.000 2.406 155 S HA -0.171 4.276 4.470 -0.040 0.000 0.228 155 S C 1.731 176.406 174.600 0.125 0.000 1.020 155 S CA 0.480 58.733 58.200 0.090 0.000 0.965 155 S CB -0.467 62.774 63.200 0.068 0.000 0.798 155 S HN 0.574 nan 8.310 nan 0.000 0.488 156 W N 2.152 123.469 121.300 0.027 0.000 2.381 156 W HA 0.123 4.767 4.660 -0.028 0.000 0.301 156 W C 1.713 178.278 176.519 0.076 0.000 1.205 156 W CA 0.999 58.382 57.345 0.064 0.000 1.285 156 W CB -0.325 29.200 29.460 0.108 0.000 1.133 156 W HN 0.240 nan 8.180 nan 0.000 0.521 157 I N 0.281 120.957 120.570 0.175 0.000 2.208 157 I HA -0.399 3.747 4.170 -0.040 0.000 0.245 157 I C 2.516 178.511 176.117 -0.203 0.000 1.097 157 I CA 1.847 63.092 61.300 -0.091 0.000 1.363 157 I CB -0.825 37.228 38.000 0.089 0.000 1.051 157 I HN -0.130 nan 8.210 nan 0.000 0.413 158 S N 0.679 116.324 115.700 -0.092 0.000 2.368 158 S HA -0.185 4.261 4.470 -0.040 0.000 0.225 158 S C 1.916 176.445 174.600 -0.118 0.000 1.030 158 S CA 1.237 59.392 58.200 -0.075 0.000 0.999 158 S CB -0.446 62.737 63.200 -0.029 0.000 0.844 158 S HN 0.311 nan 8.310 nan 0.000 0.459 159 L N 1.860 122.972 121.223 -0.186 0.000 2.042 159 L HA -0.065 4.251 4.340 -0.040 0.000 0.210 159 L C 2.377 179.089 176.870 -0.262 0.000 1.076 159 L CA 1.890 56.611 54.840 -0.198 0.000 0.749 159 L CB -0.908 41.018 42.059 -0.220 0.000 0.893 159 L HN 0.259 nan 8.230 nan 0.000 0.432 160 A N -1.020 121.468 122.820 -0.554 0.000 1.902 160 A HA -0.257 4.039 4.320 -0.040 0.000 0.217 160 A C 2.310 179.876 177.584 -0.030 0.000 1.181 160 A CA 1.721 53.495 52.037 -0.439 0.000 0.623 160 A CB -0.728 17.682 19.000 -0.983 0.000 0.818 160 A HN 0.607 nan 8.150 nan 0.000 0.443 161 E N -0.385 119.799 120.200 -0.027 0.000 2.038 161 E HA -0.196 4.130 4.350 -0.040 0.000 0.195 161 E C 2.247 178.941 176.600 0.157 0.000 1.000 161 E CA 1.414 57.917 56.400 0.171 0.000 0.803 161 E CB -0.202 29.544 29.700 0.077 0.000 0.750 161 E HN 0.550 nan 8.360 nan 0.000 0.448 162 S N -0.832 114.906 115.700 0.064 0.000 2.370 162 S HA -0.162 4.285 4.470 -0.040 0.000 0.226 162 S C 2.017 176.691 174.600 0.124 0.000 1.033 162 S CA 1.915 60.159 58.200 0.073 0.000 1.011 162 S CB -0.481 62.740 63.200 0.034 0.000 0.852 162 S HN 0.366 nan 8.310 nan 0.000 0.457 163 T N 1.871 116.502 114.554 0.128 0.000 2.708 163 T HA 0.015 4.342 4.350 -0.040 0.000 0.266 163 T C 2.057 176.924 174.700 0.278 0.000 1.037 163 T CA 1.364 63.583 62.100 0.198 0.000 1.146 163 T CB -0.688 68.301 68.868 0.201 0.000 0.865 163 T HN 0.533 nan 8.240 nan 0.000 0.435 164 A N 1.060 123.995 122.820 0.191 0.000 1.902 164 A HA 0.027 4.323 4.320 -0.040 0.000 0.217 164 A C 2.298 180.062 177.584 0.299 0.000 1.181 164 A CA 1.180 53.239 52.037 0.038 0.000 0.623 164 A CB -0.828 17.969 19.000 -0.338 0.000 0.818 164 A HN 0.469 nan 8.150 nan 0.000 0.443 165 L N -0.723 120.693 121.223 0.321 0.000 2.046 165 L HA -0.171 4.145 4.340 -0.040 0.000 0.208 165 L C 2.538 179.526 176.870 0.195 0.000 1.077 165 L CA 1.032 56.037 54.840 0.275 0.000 0.747 165 L CB -0.484 41.670 42.059 0.159 0.000 0.896 165 L HN 0.371 nan 8.230 nan 0.000 0.432 166 L N -1.785 119.555 121.223 0.195 0.000 2.093 166 L HA -0.224 4.092 4.340 -0.040 0.000 0.208 166 L C 2.420 179.417 176.870 0.213 0.000 1.085 166 L CA 1.189 56.128 54.840 0.166 0.000 0.755 166 L CB -0.623 41.529 42.059 0.155 0.000 0.904 166 L HN 0.410 nan 8.230 nan 0.000 0.435 167 W N 1.066 122.439 121.300 0.122 0.000 2.338 167 W HA -0.225 4.410 4.660 -0.042 0.000 0.304 167 W C 2.133 178.713 176.519 0.101 0.000 1.212 167 W CA 1.426 58.856 57.345 0.142 0.000 1.264 167 W CB -0.328 29.292 29.460 0.267 0.000 1.142 167 W HN -0.029 nan 8.180 nan 0.000 0.512 168 L N 0.329 121.503 121.223 -0.082 0.000 2.265 168 L HA -0.152 4.164 4.340 -0.040 0.000 0.215 168 L C 0.905 177.632 176.870 -0.238 0.000 1.117 168 L CA 1.217 55.859 54.840 -0.330 0.000 0.782 168 L CB -0.867 41.155 42.059 -0.061 0.000 0.914 168 L HN -0.157 nan 8.230 nan 0.000 0.441 169 D N 0.241 120.575 120.400 -0.110 0.000 2.608 169 D HA 0.236 4.853 4.640 -0.040 0.000 0.224 169 D C 1.031 177.274 176.300 -0.096 0.000 1.123 169 D CA 0.850 54.804 54.000 -0.076 0.000 1.030 169 D CB 0.029 40.819 40.800 -0.016 0.000 1.093 169 D HN 0.331 nan 8.370 nan 0.000 0.497 170 G N 3.100 111.810 108.800 -0.150 0.000 2.259 170 G HA2 -0.288 3.648 3.960 -0.040 0.000 0.217 170 G HA3 -0.288 3.648 3.960 -0.040 0.000 0.217 170 G C 0.685 175.484 174.900 -0.168 0.000 1.001 170 G CA -0.136 44.890 45.100 -0.123 0.000 0.627 170 G HN 0.496 nan 8.290 nan 0.000 0.501 171 R N -0.441 119.879 120.500 -0.300 0.000 3.322 171 R HA -0.211 4.105 4.340 -0.040 0.000 0.253 171 R C 1.480 177.757 176.300 -0.039 0.000 0.987 171 R CA 1.118 57.003 56.100 -0.357 0.000 0.666 171 R CB -1.216 28.816 30.300 -0.447 0.000 1.072 171 R HN 0.610 nan 8.270 nan 0.000 0.447 172 R N 0.128 120.637 120.500 0.014 0.000 2.276 172 R HA 0.133 4.449 4.340 -0.040 0.000 0.203 172 R C 0.714 177.079 176.300 0.107 0.000 1.017 172 R CA 0.797 56.929 56.100 0.053 0.000 1.010 172 R CB 0.270 30.593 30.300 0.037 0.000 0.900 172 R HN 0.269 nan 8.270 nan 0.000 0.469 173 I N 1.737 122.423 120.570 0.194 0.000 2.433 173 I HA 0.288 4.434 4.170 -0.040 0.000 0.292 173 I C -2.323 173.950 176.117 0.260 0.000 1.001 173 I CA -2.914 58.504 61.300 0.195 0.000 1.119 173 I CB 1.936 40.050 38.000 0.190 0.000 1.289 173 I HN -0.265 nan 8.210 nan 0.000 0.438 174 P HA 0.112 nan 4.420 nan 0.000 0.271 174 P C 0.299 177.569 177.300 -0.050 0.000 1.218 174 P CA -0.461 62.708 63.100 0.116 0.000 0.780 174 P CB 0.561 32.285 31.700 0.041 0.000 0.901 175 R N 2.436 122.838 120.500 -0.162 0.000 2.120 175 R HA -0.127 4.189 4.340 -0.040 0.000 0.234 175 R C 1.713 177.648 176.300 -0.608 0.000 1.123 175 R CA 1.735 57.406 56.100 -0.715 0.000 0.975 175 R CB -1.381 28.428 30.300 -0.818 0.000 0.866 175 R HN 0.381 nan 8.270 nan 0.000 0.446 176 A N 1.465 124.100 122.820 -0.308 0.000 1.940 176 A HA -0.240 4.056 4.320 -0.040 0.000 0.219 176 A C 2.158 179.620 177.584 -0.204 0.000 1.176 176 A CA 1.687 53.588 52.037 -0.227 0.000 0.631 176 A CB -0.568 18.361 19.000 -0.117 0.000 0.814 176 A HN 0.663 nan 8.150 nan 0.000 0.446 177 E N -0.175 119.922 120.200 -0.171 0.000 2.072 177 E HA -0.134 4.192 4.350 -0.040 0.000 0.191 177 E C 1.910 178.422 176.600 -0.146 0.000 0.985 177 E CA 1.049 57.379 56.400 -0.117 0.000 0.801 177 E CB -0.197 29.464 29.700 -0.065 0.000 0.750 177 E HN 0.628 nan 8.360 nan 0.000 0.452 178 L N 0.525 121.592 121.223 -0.261 0.000 2.156 178 L HA -0.123 4.194 4.340 -0.040 0.000 0.208 178 L C 2.396 179.100 176.870 -0.277 0.000 1.095 178 L CA 1.046 55.736 54.840 -0.249 0.000 0.770 178 L CB -0.340 41.522 42.059 -0.329 0.000 0.914 178 L HN 0.183 nan 8.230 nan 0.000 0.439 179 E N -0.491 119.413 120.200 -0.494 0.000 2.031 179 E HA -0.240 4.086 4.350 -0.040 0.000 0.193 179 E C 2.170 178.759 176.600 -0.017 0.000 0.994 179 E CA 1.914 58.145 56.400 -0.280 0.000 0.800 179 E CB -0.172 29.334 29.700 -0.324 0.000 0.752 179 E HN 0.291 nan 8.360 nan 0.000 0.447 180 T N 0.120 114.664 114.554 -0.017 0.000 2.821 180 T HA -0.230 4.096 4.350 -0.040 0.000 0.267 180 T C 1.991 176.829 174.700 0.230 0.000 1.046 180 T CA 1.720 63.894 62.100 0.122 0.000 1.139 180 T CB -0.100 68.825 68.868 0.095 0.000 0.871 180 T HN 0.155 nan 8.240 nan 0.000 0.454 181 Q N -0.180 119.685 119.800 0.108 0.000 2.112 181 Q HA -0.089 4.227 4.340 -0.040 0.000 0.206 181 Q C 2.314 178.465 176.000 0.252 0.000 0.987 181 Q CA 1.693 57.577 55.803 0.136 0.000 0.858 181 Q CB -0.330 28.450 28.738 0.069 0.000 0.905 181 Q HN 0.570 nan 8.270 nan 0.000 0.420 182 L N -0.395 120.989 121.223 0.269 0.000 2.083 182 L HA -0.172 4.144 4.340 -0.040 0.000 0.209 182 L C 2.360 179.562 176.870 0.554 0.000 1.083 182 L CA 0.684 55.791 54.840 0.445 0.000 0.752 182 L CB -0.290 42.041 42.059 0.453 0.000 0.899 182 L HN 0.165 nan 8.230 nan 0.000 0.433 183 V N -0.893 119.222 119.914 0.334 0.000 2.295 183 V HA -0.306 3.790 4.120 -0.040 0.000 0.246 183 V C 2.441 178.614 176.094 0.132 0.000 1.049 183 V CA 1.669 64.058 62.300 0.148 0.000 1.024 183 V CB -0.816 31.015 31.823 0.013 0.000 0.648 183 V HN 0.477 nan 8.190 nan 0.000 0.447 184 H N -0.153 119.008 119.070 0.152 0.000 2.387 184 H HA -0.149 4.383 4.556 -0.040 0.000 0.299 184 H C 2.188 177.624 175.328 0.181 0.000 1.090 184 H CA 1.712 57.842 56.048 0.138 0.000 1.332 184 H CB -0.067 29.751 29.762 0.093 0.000 1.386 184 H HN 0.464 nan 8.280 nan 0.000 0.516 185 D N 0.460 121.079 120.400 0.366 0.000 2.144 185 D HA -0.136 4.480 4.640 -0.040 0.000 0.199 185 D C 2.024 178.541 176.300 0.360 0.000 0.984 185 D CA 0.531 54.746 54.000 0.358 0.000 0.834 185 D CB -0.646 40.407 40.800 0.421 0.000 0.955 185 D HN 0.235 nan 8.370 nan 0.000 0.465 186 F N 1.662 121.706 119.950 0.157 0.000 2.095 186 F HA -0.200 4.302 4.527 -0.042 0.000 0.298 186 F C 2.265 178.013 175.800 -0.087 0.000 1.104 186 F CA 1.708 59.563 58.000 -0.241 0.000 1.232 186 F CB -0.136 38.404 39.000 -0.766 0.000 0.987 186 F HN -0.056 nan 8.300 nan 0.000 0.475 187 A N 0.154 123.087 122.820 0.189 0.000 1.933 187 A HA -0.086 4.210 4.320 -0.040 0.000 0.218 187 A C 2.354 180.024 177.584 0.143 0.000 1.175 187 A CA 1.733 53.872 52.037 0.170 0.000 0.628 187 A CB -1.506 17.606 19.000 0.187 0.000 0.814 187 A HN 0.505 nan 8.150 nan 0.000 0.444 188 A N -0.162 122.738 122.820 0.135 0.000 1.873 188 A HA 0.165 4.462 4.320 -0.040 0.000 0.215 188 A C 1.389 179.016 177.584 0.072 0.000 1.186 188 A CA 0.760 52.868 52.037 0.119 0.000 0.616 188 A CB -0.621 18.455 19.000 0.128 0.000 0.823 188 A HN 0.469 nan 8.150 nan 0.000 0.442 192 V N 0.744 120.729 119.914 0.119 0.000 2.295 192 V HA -0.209 3.887 4.120 -0.040 0.000 0.246 192 V C 2.684 178.890 176.094 0.187 0.000 1.049 192 V CA 2.836 65.229 62.300 0.154 0.000 1.024 192 V CB -0.473 31.425 31.823 0.125 0.000 0.648 192 V HN 0.665 nan 8.190 nan 0.000 0.447 193 S N -0.176 115.588 115.700 0.106 0.000 2.356 193 S HA -0.195 4.251 4.470 -0.040 0.000 0.223 193 S C 2.144 176.801 174.600 0.095 0.000 1.032 193 S CA 1.630 59.889 58.200 0.098 0.000 1.005 193 S CB -0.408 62.809 63.200 0.029 0.000 0.867 193 S HN 0.621 nan 8.310 nan 0.000 0.449 194 A N 1.090 123.933 122.820 0.040 0.000 2.024 194 A HA 0.143 4.439 4.320 -0.040 0.000 0.220 194 A C 2.345 179.917 177.584 -0.020 0.000 1.164 194 A CA 1.803 53.840 52.037 -0.001 0.000 0.643 194 A CB -1.137 17.836 19.000 -0.044 0.000 0.806 194 A HN 0.754 nan 8.150 nan 0.000 0.451 195 A N -1.975 120.823 122.820 -0.036 0.000 2.015 195 A HA 0.027 4.324 4.320 -0.040 0.000 0.219 195 A C 1.623 178.908 177.584 -0.499 0.000 1.163 195 A CA 1.397 53.270 52.037 -0.273 0.000 0.646 195 A CB -0.478 18.296 19.000 -0.376 0.000 0.806 195 A HN 0.637 nan 8.150 nan 0.000 0.448 196 Y N -1.637 118.673 120.300 0.016 0.000 2.527 196 Y HA 0.328 4.854 4.550 -0.040 0.000 0.247 196 Y C -0.069 175.833 175.900 0.005 0.000 1.138 196 Y CA -0.653 57.453 58.100 0.010 0.000 1.228 196 Y CB 0.595 39.060 38.460 0.010 0.000 1.252 196 Y HN 0.317 nan 8.280 nan 0.000 0.531 197 D N -0.334 120.123 120.400 0.094 0.000 2.696 197 D HA 0.161 4.777 4.640 -0.040 0.000 0.251 197 D C 0.802 177.112 176.300 0.017 0.000 1.188 197 D CA -0.146 53.888 54.000 0.057 0.000 0.876 197 D CB 1.380 42.213 40.800 0.054 0.000 1.334 197 D HN -0.101 nan 8.370 nan 0.000 0.540 198 E N 2.809 123.016 120.200 0.011 0.000 2.077 198 E HA -0.145 4.182 4.350 -0.040 0.000 0.193 198 E C 0.399 176.992 176.600 -0.012 0.000 0.989 198 E CA 1.075 57.472 56.400 -0.005 0.000 0.800 198 E CB -0.004 29.695 29.700 -0.002 0.000 0.746 198 E HN 0.680 nan 8.360 nan 0.000 0.452 202 A N 0.875 123.661 122.820 -0.056 0.000 1.902 202 A HA 0.199 4.495 4.320 -0.040 0.000 0.217 202 A C 2.334 179.877 177.584 -0.069 0.000 1.181 202 A CA 1.792 53.796 52.037 -0.055 0.000 0.623 202 A CB -0.496 18.481 19.000 -0.038 0.000 0.818 202 A HN 0.760 nan 8.150 nan 0.000 0.443 203 L N -0.284 120.898 121.223 -0.068 0.000 2.012 203 L HA -0.155 4.161 4.340 -0.040 0.000 0.210 203 L C 2.410 179.215 176.870 -0.110 0.000 1.073 203 L CA 1.633 56.428 54.840 -0.074 0.000 0.748 203 L CB -0.234 41.789 42.059 -0.060 0.000 0.891 203 L HN 0.220 nan 8.230 nan 0.000 0.431 204 V N 0.138 119.960 119.914 -0.153 0.000 2.295 204 V HA -0.289 3.807 4.120 -0.040 0.000 0.246 204 V C 2.673 178.607 176.094 -0.268 0.000 1.049 204 V CA 2.047 64.191 62.300 -0.261 0.000 1.024 204 V CB -0.679 30.915 31.823 -0.381 0.000 0.648 204 V HN 0.464 nan 8.190 nan 0.000 0.447 205 R N -0.382 120.000 120.500 -0.196 0.000 2.096 205 R HA -0.177 4.139 4.340 -0.040 0.000 0.235 205 R C 2.515 178.754 176.300 -0.103 0.000 1.127 205 R CA 1.673 57.689 56.100 -0.140 0.000 0.968 205 R CB -0.402 29.844 30.300 -0.091 0.000 0.861 205 R HN 0.447 nan 8.270 nan 0.000 0.440 206 R N 0.642 121.087 120.500 -0.091 0.000 2.092 206 R HA -0.071 4.245 4.340 -0.040 0.000 0.231 206 R C 1.701 177.957 176.300 -0.074 0.000 1.119 206 R CA 1.110 57.168 56.100 -0.069 0.000 0.970 206 R CB 0.095 30.359 30.300 -0.059 0.000 0.864 206 R HN 0.053 nan 8.270 nan 0.000 0.440 207 V N 1.598 121.454 119.914 -0.097 0.000 3.406 207 V HA -0.082 4.014 4.120 -0.040 0.000 0.263 207 V C 1.444 177.477 176.094 -0.102 0.000 1.172 207 V CA 0.727 62.971 62.300 -0.093 0.000 1.140 207 V CB 0.500 32.268 31.823 -0.092 0.000 0.784 207 V HN 0.397 nan 8.190 nan 0.000 0.467 208 L N -0.914 120.233 121.223 -0.126 0.000 2.567 208 L HA 0.478 4.794 4.340 -0.040 0.000 0.225 208 L C 2.043 178.888 176.870 -0.042 0.000 1.119 208 L CA 1.395 56.179 54.840 -0.093 0.000 0.871 208 L CB -1.294 40.682 42.059 -0.139 0.000 1.036 208 L HN -0.001 nan 8.230 nan 0.000 0.459 209 A N -0.103 122.688 122.820 -0.047 0.000 2.216 209 A HA -0.078 4.219 4.320 -0.040 0.000 0.214 209 A C 1.034 178.605 177.584 -0.022 0.000 1.160 209 A CA 1.554 53.574 52.037 -0.029 0.000 0.725 209 A CB -0.665 18.316 19.000 -0.033 0.000 0.784 209 A HN 0.579 nan 8.150 nan 0.000 0.472 210 D N -1.025 119.361 120.400 -0.025 0.000 2.539 210 D HA 0.103 4.720 4.640 -0.040 0.000 0.232 210 D C -0.401 175.889 176.300 -0.017 0.000 1.256 210 D CA -0.144 53.844 54.000 -0.020 0.000 0.810 210 D CB 0.475 41.260 40.800 -0.026 0.000 1.090 210 D HN 0.302 nan 8.370 nan 0.000 0.519 211 E N 1.916 122.110 120.200 -0.010 0.000 2.191 211 E HA 0.343 4.669 4.350 -0.040 0.000 0.274 211 E C -2.163 174.446 176.600 0.016 0.000 0.948 211 E CA -1.839 54.561 56.400 0.000 0.000 0.802 211 E CB 1.376 31.079 29.700 0.006 0.000 1.137 211 E HN 0.049 nan 8.360 nan 0.000 0.397 212 P HA 0.236 nan 4.420 nan 0.000 0.279 212 P C -0.350 176.970 177.300 0.034 0.000 1.282 212 P CA -0.310 62.803 63.100 0.021 0.000 0.788 212 P CB 1.525 33.233 31.700 0.014 0.000 1.139 216 P HA -0.095 nan 4.420 nan 0.000 0.217 216 P C 1.576 178.903 177.300 0.046 0.000 1.148 216 P CA 0.796 63.776 63.100 -0.201 0.000 0.828 216 P CB 0.134 31.587 31.700 -0.412 0.000 0.783 217 F N 0.554 120.482 119.950 -0.037 0.000 2.084 217 F HA -0.037 4.465 4.527 -0.041 0.000 0.296 217 F C 2.325 178.135 175.800 0.017 0.000 1.111 217 F CA 2.080 60.080 58.000 -0.001 0.000 1.224 217 F CB -1.093 37.901 39.000 -0.010 0.000 0.991 217 F HN -0.135 nan 8.300 nan 0.000 0.471 218 G N -0.243 108.563 108.800 0.010 0.000 2.440 218 G HA2 -0.333 3.603 3.960 -0.040 0.000 0.218 218 G HA3 -0.333 3.603 3.960 -0.040 0.000 0.218 218 G C 1.583 176.425 174.900 -0.098 0.000 1.154 218 G CA 1.022 46.074 45.100 -0.079 0.000 0.767 218 G HN 0.474 nan 8.290 nan 0.000 0.552 219 D N 0.152 120.543 120.400 -0.015 0.000 2.144 219 D HA -0.102 4.514 4.640 -0.040 0.000 0.199 219 D C 2.499 178.792 176.300 -0.012 0.000 0.984 219 D CA 0.985 54.997 54.000 0.020 0.000 0.834 219 D CB 0.012 40.886 40.800 0.124 0.000 0.955 219 D HN 0.249 nan 8.370 nan 0.000 0.465 220 L N 0.717 121.925 121.223 -0.025 0.000 2.046 220 L HA -0.162 4.154 4.340 -0.040 0.000 0.208 220 L C 2.409 179.187 176.870 -0.154 0.000 1.077 220 L CA 1.362 56.167 54.840 -0.058 0.000 0.747 220 L CB -0.498 41.534 42.059 -0.045 0.000 0.896 220 L HN -0.105 nan 8.230 nan 0.000 0.432 221 V N -0.081 119.654 119.914 -0.298 0.000 2.358 221 V HA -0.259 3.838 4.120 -0.040 0.000 0.246 221 V C 2.291 178.295 176.094 -0.151 0.000 1.047 221 V CA 1.893 64.019 62.300 -0.289 0.000 1.035 221 V CB -0.878 30.677 31.823 -0.448 0.000 0.658 221 V HN 0.464 nan 8.190 nan 0.000 0.452 222 D N -0.148 120.181 120.400 -0.118 0.000 2.104 222 D HA -0.199 4.418 4.640 -0.040 0.000 0.194 222 D C 2.288 178.558 176.300 -0.051 0.000 0.994 222 D CA 1.523 55.483 54.000 -0.067 0.000 0.830 222 D CB -0.221 40.551 40.800 -0.046 0.000 0.959 222 D HN 0.328 nan 8.370 nan 0.000 0.452 223 R N 0.034 120.505 120.500 -0.049 0.000 2.070 223 R HA -0.113 4.204 4.340 -0.040 0.000 0.233 223 R C 2.152 178.432 176.300 -0.032 0.000 1.137 223 R CA 0.807 56.886 56.100 -0.035 0.000 0.945 223 R CB -0.227 30.056 30.300 -0.029 0.000 0.845 223 R HN 0.052 nan 8.270 nan 0.000 0.430 224 L N 0.873 122.071 121.223 -0.041 0.000 2.127 224 L HA -0.154 4.162 4.340 -0.040 0.000 0.211 224 L C 2.186 179.039 176.870 -0.028 0.000 1.089 224 L CA 1.427 56.249 54.840 -0.031 0.000 0.757 224 L CB -1.023 41.013 42.059 -0.039 0.000 0.899 224 L HN 0.353 nan 8.230 nan 0.000 0.434 225 L N -0.997 120.203 121.223 -0.038 0.000 2.005 225 L HA -0.189 4.128 4.340 -0.040 0.000 0.207 225 L C 2.503 179.361 176.870 -0.021 0.000 1.072 225 L CA 1.423 56.245 54.840 -0.030 0.000 0.744 225 L CB -0.298 41.739 42.059 -0.036 0.000 0.895 225 L HN 0.264 nan 8.230 nan 0.000 0.433 226 A N -0.629 122.178 122.820 -0.022 0.000 1.968 226 A HA -0.110 4.186 4.320 -0.040 0.000 0.217 226 A C 2.063 179.639 177.584 -0.012 0.000 1.169 226 A CA 1.023 53.050 52.037 -0.016 0.000 0.638 226 A CB -0.468 18.521 19.000 -0.017 0.000 0.812 226 A HN 0.438 nan 8.150 nan 0.000 0.446 227 L N 0.500 121.715 121.223 -0.012 0.000 2.395 227 L HA 0.004 4.321 4.340 -0.040 0.000 0.218 227 L C 1.596 178.464 176.870 -0.004 0.000 1.130 227 L CA 0.465 55.300 54.840 -0.007 0.000 0.826 227 L CB -0.211 41.844 42.059 -0.006 0.000 0.941 227 L HN 0.516 nan 8.230 nan 0.000 0.451 228 S N 0.000 115.697 115.700 -0.005 0.000 2.498 228 S HA 0.000 4.446 4.470 -0.040 0.000 0.327 228 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 228 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517