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 1a9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSAATVYGD QPKIPYVESF PTGTPQSPFG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.447 55.300 0.246 0.000 0.988 1 M CB 0.000 32.654 32.600 0.091 0.000 1.302 2 R N 1.214 121.762 120.500 0.080 0.000 2.215 2 R HA 0.655 4.996 4.340 0.002 0.000 0.336 2 R C -1.080 175.231 176.300 0.019 0.000 0.996 2 R CA -0.568 55.570 56.100 0.062 0.000 0.847 2 R CB 1.712 32.053 30.300 0.070 0.000 1.127 2 R HN 0.431 nan 8.270 nan 0.000 0.465 3 V N 5.172 125.089 119.914 0.005 0.000 2.656 3 V HA 0.417 4.538 4.120 0.002 0.000 0.307 3 V C -1.263 174.819 176.094 -0.020 0.000 1.051 3 V CA -1.170 61.115 62.300 -0.025 0.000 0.893 3 V CB 1.955 33.736 31.823 -0.069 0.000 0.999 3 V HN 0.613 nan 8.190 nan 0.000 0.426 4 L N 7.478 128.690 121.223 -0.017 0.000 2.264 4 L HA 0.637 4.978 4.340 0.002 0.000 0.289 4 L C -0.636 176.245 176.870 0.019 0.000 1.044 4 L CA 0.276 55.107 54.840 -0.015 0.000 0.807 4 L CB 1.480 43.532 42.059 -0.012 0.000 1.192 4 L HN 0.523 nan 8.230 nan 0.000 0.425 5 V N 4.536 124.473 119.914 0.039 0.000 2.293 5 V HA 0.338 4.459 4.120 0.002 0.000 0.275 5 V C 0.452 176.637 176.094 0.152 0.000 1.021 5 V CA -0.378 61.991 62.300 0.115 0.000 0.815 5 V CB 0.957 32.866 31.823 0.143 0.000 1.025 5 V HN 0.895 nan 8.190 nan 0.000 0.448 6 T N 1.026 115.700 114.554 0.200 0.000 2.913 6 T HA 0.506 4.857 4.350 0.002 0.000 0.297 6 T C 1.218 176.091 174.700 0.288 0.000 1.029 6 T CA 0.437 62.676 62.100 0.233 0.000 1.104 6 T CB 1.364 70.436 68.868 0.339 0.000 0.964 6 T HN 1.686 nan 8.240 nan 0.000 0.532 7 G N 1.535 110.460 108.800 0.209 0.000 2.179 7 G HA2 -0.210 3.750 3.960 0.002 0.000 0.257 7 G HA3 -0.210 3.750 3.960 0.002 0.000 0.257 7 G C 1.059 176.025 174.900 0.109 0.000 1.010 7 G CA 0.299 45.504 45.100 0.176 0.000 0.736 7 G HN 1.466 nan 8.290 nan 0.000 0.513 8 G N 0.268 109.140 108.800 0.120 0.000 2.498 8 G HA2 0.093 4.054 3.960 0.002 0.000 0.219 8 G HA3 0.093 4.054 3.960 0.002 0.000 0.219 8 G C 1.802 176.674 174.900 -0.046 0.000 1.119 8 G CA 1.753 46.874 45.100 0.035 0.000 0.766 8 G HN 1.544 nan 8.290 nan 0.000 0.552 9 S N -0.254 115.444 115.700 -0.003 0.000 2.575 9 S HA 0.383 4.853 4.470 0.002 0.000 0.215 9 S C 1.394 175.920 174.600 -0.123 0.000 0.966 9 S CA 0.133 58.275 58.200 -0.097 0.000 0.911 9 S CB 0.388 63.526 63.200 -0.105 0.000 0.780 9 S HN 0.440 nan 8.310 nan 0.000 0.514 10 G N 0.499 109.253 108.800 -0.077 0.000 2.588 10 G HA2 0.319 4.280 3.960 0.002 0.000 0.278 10 G HA3 0.319 4.280 3.960 0.002 0.000 0.278 10 G C 0.335 175.224 174.900 -0.019 0.000 1.307 10 G CA -0.380 44.702 45.100 -0.030 0.000 1.016 10 G HN 0.153 nan 8.290 nan 0.000 0.503 11 Y N -0.075 120.175 120.300 -0.082 0.000 2.014 11 Y HA -0.180 4.371 4.550 0.001 0.000 0.270 11 Y C 2.611 178.471 175.900 -0.067 0.000 1.145 11 Y CA 2.013 60.090 58.100 -0.039 0.000 1.106 11 Y CB -0.491 37.954 38.460 -0.024 0.000 0.968 11 Y HN 0.263 nan 8.280 nan 0.000 0.484 12 I N -0.118 120.181 120.570 -0.453 0.000 2.353 12 I HA -0.148 4.023 4.170 0.002 0.000 0.248 12 I C 2.622 178.176 176.117 -0.938 0.000 1.119 12 I CA 1.140 61.982 61.300 -0.763 0.000 1.417 12 I CB -1.001 36.599 38.000 -0.667 0.000 1.078 12 I HN 0.386 nan 8.210 nan 0.000 0.421 13 G N 0.976 109.071 108.800 -1.175 0.000 2.418 13 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 13 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 13 G C 1.832 176.434 174.900 -0.496 0.000 1.158 13 G CA 1.068 45.428 45.100 -1.234 0.000 0.771 13 G HN 0.501 nan 8.290 nan 0.000 0.545 14 S N 0.524 116.020 115.700 -0.341 0.000 2.368 14 S HA -0.177 4.294 4.470 0.002 0.000 0.225 14 S C 2.048 176.460 174.600 -0.314 0.000 1.030 14 S CA 1.713 59.738 58.200 -0.292 0.000 0.999 14 S CB -0.695 62.314 63.200 -0.318 0.000 0.844 14 S HN 0.516 nan 8.310 nan 0.000 0.459 15 H N 1.497 120.408 119.070 -0.265 0.000 2.389 15 H HA 0.071 4.628 4.556 0.002 0.000 0.299 15 H C 2.432 177.675 175.328 -0.142 0.000 1.081 15 H CA 1.886 57.829 56.048 -0.174 0.000 1.345 15 H CB -0.741 28.897 29.762 -0.206 0.000 1.393 15 H HN 0.422 nan 8.280 nan 0.000 0.520 16 T N -0.623 113.864 114.554 -0.113 0.000 2.821 16 T HA -0.161 4.190 4.350 0.002 0.000 0.267 16 T C 2.312 177.007 174.700 -0.008 0.000 1.046 16 T CA 1.209 63.278 62.100 -0.050 0.000 1.139 16 T CB -0.546 68.287 68.868 -0.059 0.000 0.871 16 T HN 0.457 nan 8.240 nan 0.000 0.454 17 C N 0.970 120.236 119.300 -0.056 0.000 2.429 17 C HA -0.016 4.445 4.460 0.002 0.000 0.277 17 C C 2.846 177.821 174.990 -0.025 0.000 1.262 17 C CA 0.180 59.179 59.018 -0.032 0.000 1.733 17 C CB -1.147 26.550 27.740 -0.071 0.000 2.010 17 C HN 0.356 nan 8.230 nan 0.000 0.483 18 V N 0.844 120.724 119.914 -0.056 0.000 2.287 18 V HA -0.261 3.860 4.120 0.002 0.000 0.248 18 V C 2.640 178.755 176.094 0.034 0.000 1.053 18 V CA 1.872 64.153 62.300 -0.031 0.000 1.027 18 V CB -0.721 31.066 31.823 -0.061 0.000 0.646 18 V HN 0.550 nan 8.190 nan 0.000 0.447 19 Q N -0.416 119.420 119.800 0.060 0.000 2.124 19 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 19 Q C 2.259 178.322 176.000 0.106 0.000 0.977 19 Q CA 1.541 57.397 55.803 0.088 0.000 0.850 19 Q CB -0.532 28.265 28.738 0.099 0.000 0.901 19 Q HN 0.565 nan 8.270 nan 0.000 0.429 20 L N 0.053 121.340 121.223 0.106 0.000 2.017 20 L HA -0.190 4.151 4.340 0.002 0.000 0.208 20 L C 2.442 179.425 176.870 0.188 0.000 1.073 20 L CA 0.930 55.875 54.840 0.174 0.000 0.745 20 L CB -0.591 41.532 42.059 0.107 0.000 0.894 20 L HN 0.149 nan 8.230 nan 0.000 0.432 21 L N -0.911 120.372 121.223 0.100 0.000 2.083 21 L HA -0.211 4.130 4.340 0.002 0.000 0.209 21 L C 2.815 179.716 176.870 0.051 0.000 1.083 21 L CA 0.940 55.819 54.840 0.066 0.000 0.752 21 L CB -0.584 41.492 42.059 0.030 0.000 0.899 21 L HN 0.337 nan 8.230 nan 0.000 0.433 22 Q N -0.128 119.706 119.800 0.057 0.000 2.170 22 Q HA -0.154 4.187 4.340 0.002 0.000 0.203 22 Q C 1.398 177.416 176.000 0.029 0.000 0.976 22 Q CA 1.186 57.016 55.803 0.045 0.000 0.858 22 Q CB -0.401 28.371 28.738 0.058 0.000 0.907 22 Q HN 0.465 nan 8.270 nan 0.000 0.433 23 N N -0.401 118.326 118.700 0.045 0.000 2.370 23 N HA 0.098 4.839 4.740 0.002 0.000 0.198 23 N C 0.343 175.730 175.510 -0.204 0.000 1.156 23 N CA 0.696 53.734 53.050 -0.021 0.000 0.839 23 N CB 0.385 38.922 38.487 0.082 0.000 0.989 23 N HN 0.359 nan 8.380 nan 0.000 0.468 24 G N 0.337 109.066 108.800 -0.119 0.000 2.198 24 G HA2 -0.282 3.679 3.960 0.002 0.000 0.260 24 G HA3 -0.282 3.679 3.960 0.002 0.000 0.260 24 G C -0.101 174.693 174.900 -0.177 0.000 1.025 24 G CA 0.082 45.103 45.100 -0.130 0.000 0.769 24 G HN 0.440 nan 8.290 nan 0.000 0.507 25 H N 0.294 119.378 119.070 0.023 0.000 2.544 25 H HA 0.312 4.869 4.556 0.001 0.000 0.365 25 H C -0.189 175.154 175.328 0.024 0.000 1.268 25 H CA -0.075 55.987 56.048 0.023 0.000 1.400 25 H CB 0.824 30.600 29.762 0.022 0.000 1.538 25 H HN 0.240 nan 8.280 nan 0.000 0.597 26 D N 1.693 122.200 120.400 0.179 0.000 2.373 26 D HA 0.193 4.834 4.640 0.002 0.000 0.227 26 D C -0.341 176.007 176.300 0.081 0.000 1.091 26 D CA -0.294 53.771 54.000 0.109 0.000 0.840 26 D CB 1.849 42.710 40.800 0.102 0.000 1.060 26 D HN 0.063 nan 8.370 nan 0.000 0.502 27 V N 3.411 123.353 119.914 0.047 0.000 2.483 27 V HA 0.406 4.527 4.120 0.002 0.000 0.295 27 V C 0.127 176.197 176.094 -0.040 0.000 1.035 27 V CA -0.715 61.590 62.300 0.008 0.000 0.896 27 V CB 1.633 33.459 31.823 0.006 0.000 0.986 27 V HN 0.331 nan 8.190 nan 0.000 0.447 28 I N 5.487 126.015 120.570 -0.070 0.000 2.410 28 I HA 0.463 4.634 4.170 0.002 0.000 0.286 28 I C -0.236 175.824 176.117 -0.094 0.000 1.009 28 I CA 0.072 61.282 61.300 -0.150 0.000 1.111 28 I CB 1.593 39.397 38.000 -0.327 0.000 1.262 28 I HN 0.411 nan 8.210 nan 0.000 0.443 29 I N 6.213 126.752 120.570 -0.053 0.000 2.385 29 I HA 0.372 4.543 4.170 0.002 0.000 0.294 29 I C -0.728 175.331 176.117 -0.096 0.000 0.988 29 I CA -0.728 60.581 61.300 0.016 0.000 1.265 29 I CB 1.427 39.531 38.000 0.174 0.000 1.388 29 I HN 0.310 nan 8.210 nan 0.000 0.480 30 L N 6.753 127.940 121.223 -0.059 0.000 2.372 30 L HA 0.582 4.923 4.340 0.002 0.000 0.274 30 L C -1.648 175.205 176.870 -0.027 0.000 0.988 30 L CA 0.093 54.851 54.840 -0.136 0.000 0.833 30 L CB 1.265 43.283 42.059 -0.069 0.000 1.236 30 L HN 0.672 nan 8.230 nan 0.000 0.410 31 D N 2.766 123.123 120.400 -0.071 0.000 2.753 31 D HA 0.217 4.858 4.640 0.002 0.000 0.224 31 D C 0.112 176.459 176.300 0.079 0.000 1.213 31 D CA -0.223 53.832 54.000 0.091 0.000 0.833 31 D CB 2.075 43.019 40.800 0.240 0.000 1.607 31 D HN 0.764 nan 8.370 nan 0.000 0.463 32 N N 2.562 121.315 118.700 0.089 0.000 2.280 32 N HA 0.069 4.810 4.740 0.002 0.000 0.192 32 N C 0.637 176.208 175.510 0.101 0.000 1.109 32 N CA -0.134 52.963 53.050 0.078 0.000 0.855 32 N CB 0.417 38.936 38.487 0.053 0.000 0.974 32 N HN 0.430 nan 8.380 nan 0.000 0.482 33 L N 0.109 121.406 121.223 0.122 0.000 4.232 33 L HA -0.305 4.036 4.340 0.002 0.000 0.415 33 L C 1.616 178.524 176.870 0.064 0.000 1.168 33 L CA 0.249 55.146 54.840 0.095 0.000 0.966 33 L CB -2.945 39.178 42.059 0.107 0.000 2.052 33 L HN 0.633 nan 8.230 nan 0.000 0.887 34 C N -3.128 116.207 119.300 0.060 0.000 2.448 34 C HA 0.109 4.570 4.460 0.002 0.000 0.280 34 C C 1.651 176.669 174.990 0.046 0.000 1.398 34 C CA 1.113 60.159 59.018 0.047 0.000 1.774 34 C CB -0.567 27.196 27.740 0.038 0.000 1.888 34 C HN 0.723 nan 8.230 nan 0.000 0.519 35 N N 0.427 119.156 118.700 0.049 0.000 2.240 35 N HA 0.199 4.940 4.740 0.002 0.000 0.240 35 N C -0.331 175.208 175.510 0.049 0.000 1.277 35 N CA 0.558 53.639 53.050 0.051 0.000 0.873 35 N CB 0.815 39.335 38.487 0.055 0.000 1.222 35 N HN 0.810 nan 8.380 nan 0.000 0.507 36 S N -1.741 113.978 115.700 0.032 0.000 2.656 36 S HA 0.612 5.083 4.470 0.002 0.000 0.273 36 S C -1.158 173.423 174.600 -0.032 0.000 1.168 36 S CA -0.888 57.307 58.200 -0.008 0.000 0.817 36 S CB 2.302 65.477 63.200 -0.041 0.000 1.146 36 S HN 0.003 nan 8.310 nan 0.000 0.475 37 K N -0.194 120.140 120.400 -0.111 0.000 2.385 37 K HA 0.500 4.821 4.320 0.002 0.000 0.248 37 K C 0.431 176.886 176.600 -0.241 0.000 0.955 37 K CA -0.969 55.246 56.287 -0.120 0.000 0.816 37 K CB 1.894 34.356 32.500 -0.063 0.000 1.250 37 K HN 0.534 nan 8.250 nan 0.000 0.434 38 R N 0.199 120.564 120.500 -0.225 0.000 2.193 38 R HA -0.113 4.228 4.340 0.002 0.000 0.229 38 R C 1.721 177.843 176.300 -0.297 0.000 1.110 38 R CA 1.591 57.479 56.100 -0.353 0.000 0.988 38 R CB -0.172 29.961 30.300 -0.277 0.000 0.871 38 R HN 0.657 nan 8.270 nan 0.000 0.458 39 S N 0.087 115.668 115.700 -0.197 0.000 2.493 39 S HA -0.109 4.362 4.470 0.002 0.000 0.243 39 S C 1.891 176.366 174.600 -0.210 0.000 0.991 39 S CA 1.057 59.181 58.200 -0.125 0.000 0.957 39 S CB -0.140 63.072 63.200 0.020 0.000 0.756 39 S HN 0.202 nan 8.310 nan 0.000 0.521 40 V N 1.442 121.086 119.914 -0.451 0.000 2.788 40 V HA 0.112 4.233 4.120 0.002 0.000 0.251 40 V C 1.921 177.807 176.094 -0.347 0.000 1.068 40 V CA 0.750 62.703 62.300 -0.578 0.000 1.090 40 V CB -0.525 30.728 31.823 -0.951 0.000 0.710 40 V HN 0.565 nan 8.190 nan 0.000 0.467 41 L N 0.909 121.930 121.223 -0.336 0.000 2.013 41 L HA -0.130 4.211 4.340 0.002 0.000 0.212 41 L C 0.107 176.876 176.870 -0.167 0.000 1.073 41 L CA 2.026 56.702 54.840 -0.274 0.000 0.753 41 L CB -2.339 39.508 42.059 -0.353 0.000 0.890 41 L HN 0.346 nan 8.230 nan 0.000 0.432 42 P HA -0.119 nan 4.420 nan 0.000 0.215 42 P C 1.973 179.233 177.300 -0.066 0.000 1.157 42 P CA 1.227 64.291 63.100 -0.060 0.000 0.868 42 P CB -0.089 31.589 31.700 -0.037 0.000 0.788 43 V N -0.127 119.737 119.914 -0.084 0.000 2.332 43 V HA -0.241 3.880 4.120 0.002 0.000 0.248 43 V C 2.501 178.505 176.094 -0.151 0.000 1.055 43 V CA 1.666 63.909 62.300 -0.095 0.000 1.038 43 V CB -1.321 30.462 31.823 -0.066 0.000 0.651 43 V HN 0.029 nan 8.190 nan 0.000 0.450 44 I N 0.141 120.603 120.570 -0.179 0.000 2.226 44 I HA -0.263 3.908 4.170 0.002 0.000 0.245 44 I C 2.652 178.696 176.117 -0.123 0.000 1.100 44 I CA 2.019 63.209 61.300 -0.184 0.000 1.374 44 I CB -0.319 37.565 38.000 -0.193 0.000 1.057 44 I HN 0.429 nan 8.210 nan 0.000 0.413 45 E N 1.338 121.485 120.200 -0.090 0.000 2.031 45 E HA -0.296 4.055 4.350 0.002 0.000 0.193 45 E C 2.359 178.946 176.600 -0.023 0.000 0.994 45 E CA 1.398 57.778 56.400 -0.034 0.000 0.800 45 E CB -0.060 29.654 29.700 0.022 0.000 0.752 45 E HN 0.276 nan 8.360 nan 0.000 0.447 46 R N 0.340 120.819 120.500 -0.034 0.000 2.082 46 R HA -0.147 4.194 4.340 0.002 0.000 0.234 46 R C 2.488 178.764 176.300 -0.041 0.000 1.136 46 R CA 1.848 57.932 56.100 -0.027 0.000 0.935 46 R CB -0.429 29.853 30.300 -0.030 0.000 0.842 46 R HN 0.270 nan 8.270 nan 0.000 0.430 47 L N -0.227 120.938 121.223 -0.096 0.000 2.131 47 L HA -0.043 4.298 4.340 0.002 0.000 0.210 47 L C 2.476 179.314 176.870 -0.053 0.000 1.092 47 L CA 1.231 55.996 54.840 -0.125 0.000 0.759 47 L CB -0.511 41.343 42.059 -0.342 0.000 0.903 47 L HN 0.528 nan 8.230 nan 0.000 0.435 48 G N -1.128 107.641 108.800 -0.052 0.000 2.551 48 G HA2 0.129 4.090 3.960 0.002 0.000 0.216 48 G HA3 0.129 4.090 3.960 0.002 0.000 0.216 48 G C 1.286 176.191 174.900 0.009 0.000 1.137 48 G CA 0.529 45.620 45.100 -0.015 0.000 0.798 48 G HN 0.500 nan 8.290 nan 0.000 0.536 49 G N -0.567 108.237 108.800 0.007 0.000 2.160 49 G HA2 -0.258 3.703 3.960 0.002 0.000 0.251 49 G HA3 -0.258 3.703 3.960 0.002 0.000 0.251 49 G C 0.080 174.997 174.900 0.029 0.000 1.008 49 G CA 0.964 46.076 45.100 0.019 0.000 0.724 49 G HN 0.897 nan 8.290 nan 0.000 0.514 50 K N -1.063 119.358 120.400 0.035 0.000 2.587 50 K HA 0.455 4.775 4.320 0.002 0.000 0.276 50 K C -1.119 175.530 176.600 0.082 0.000 0.956 50 K CA -0.859 55.464 56.287 0.060 0.000 0.857 50 K CB 0.967 33.496 32.500 0.048 0.000 1.431 50 K HN 0.282 nan 8.250 nan 0.000 0.420 51 H N 3.436 122.515 119.070 0.014 0.000 2.620 51 H HA 0.411 4.968 4.556 0.002 0.000 0.313 51 H C -2.290 173.055 175.328 0.029 0.000 1.075 51 H CA -1.185 54.873 56.048 0.017 0.000 1.397 51 H CB 1.143 30.919 29.762 0.022 0.000 1.446 51 H HN 0.287 nan 8.280 nan 0.000 0.493 52 P HA 0.204 nan 4.420 nan 0.000 0.293 52 P C -0.753 176.223 177.300 -0.540 0.000 1.291 52 P CA -0.806 62.091 63.100 -0.339 0.000 0.867 52 P CB 1.818 33.397 31.700 -0.203 0.000 1.074 53 T N 2.620 117.045 114.554 -0.215 0.000 2.869 53 T HA 0.335 4.686 4.350 0.002 0.000 0.295 53 T C -0.528 174.169 174.700 -0.005 0.000 0.987 53 T CA 0.370 62.427 62.100 -0.071 0.000 1.109 53 T CB -0.216 68.647 68.868 -0.009 0.000 0.932 53 T HN 0.240 nan 8.240 nan 0.000 0.518 54 F N 4.163 124.063 119.950 -0.083 0.000 2.482 54 F HA 0.639 5.167 4.527 0.001 0.000 0.331 54 F C -1.052 174.733 175.800 -0.024 0.000 1.115 54 F CA -1.068 56.894 58.000 -0.064 0.000 0.955 54 F CB 1.124 40.092 39.000 -0.053 0.000 1.136 54 F HN 0.251 nan 8.300 nan 0.000 0.452 55 V N 5.639 124.945 119.914 -1.014 0.000 2.483 55 V HA 0.272 4.393 4.120 0.002 0.000 0.297 55 V C -0.569 174.884 176.094 -1.069 0.000 1.027 55 V CA -0.962 60.887 62.300 -0.752 0.000 0.855 55 V CB 1.625 33.234 31.823 -0.357 0.000 0.995 55 V HN 0.756 nan 8.190 nan 0.000 0.424 56 E N 3.120 122.895 120.200 -0.708 0.000 2.194 56 E HA 0.626 4.977 4.350 0.002 0.000 0.284 56 E C 0.115 176.610 176.600 -0.176 0.000 1.035 56 E CA 0.100 56.282 56.400 -0.363 0.000 0.836 56 E CB 1.128 30.832 29.700 0.007 0.000 1.070 56 E HN 0.946 nan 8.360 nan 0.000 0.401 57 G N 3.348 112.075 108.800 -0.122 0.000 2.441 57 G HA2 0.117 4.078 3.960 0.002 0.000 0.294 57 G HA3 0.117 4.078 3.960 0.002 0.000 0.294 57 G C -1.768 173.120 174.900 -0.020 0.000 1.393 57 G CA -0.699 44.367 45.100 -0.057 0.000 0.796 57 G HN 0.503 nan 8.290 nan 0.000 0.494 58 D N -0.256 120.145 120.400 0.001 0.000 2.350 58 D HA 0.324 4.964 4.640 0.002 0.000 0.245 58 D C 1.901 178.219 176.300 0.031 0.000 1.036 58 D CA -0.635 53.380 54.000 0.024 0.000 0.848 58 D CB 2.015 42.831 40.800 0.027 0.000 1.307 58 D HN 0.437 nan 8.370 nan 0.000 0.469 59 I N 0.798 121.404 120.570 0.058 0.000 2.530 59 I HA -0.166 4.005 4.170 0.002 0.000 0.257 59 I C 1.649 177.789 176.117 0.038 0.000 1.179 59 I CA 0.715 62.052 61.300 0.061 0.000 1.440 59 I CB -0.111 37.964 38.000 0.125 0.000 1.087 59 I HN 0.115 nan 8.210 nan 0.000 0.440 60 R N 1.207 121.730 120.500 0.039 0.000 2.276 60 R HA 0.033 4.374 4.340 0.002 0.000 0.203 60 R C 0.740 177.049 176.300 0.015 0.000 1.017 60 R CA 0.229 56.345 56.100 0.026 0.000 1.010 60 R CB -0.454 29.864 30.300 0.030 0.000 0.900 60 R HN 0.328 nan 8.270 nan 0.000 0.469 61 N N 1.967 120.675 118.700 0.014 0.000 2.807 61 N HA -0.058 4.683 4.740 0.002 0.000 0.259 61 N C 0.522 176.037 175.510 0.007 0.000 1.149 61 N CA 0.171 53.227 53.050 0.010 0.000 1.042 61 N CB 0.668 39.161 38.487 0.010 0.000 1.367 61 N HN 0.208 nan 8.380 nan 0.000 0.516 62 E N 2.499 122.701 120.200 0.004 0.000 2.118 62 E HA -0.227 4.124 4.350 0.002 0.000 0.195 62 E C 1.315 177.921 176.600 0.011 0.000 0.992 62 E CA 1.315 57.716 56.400 0.001 0.000 0.804 62 E CB 0.170 29.866 29.700 -0.006 0.000 0.741 62 E HN 0.650 nan 8.360 nan 0.000 0.458 63 A N 0.866 123.695 122.820 0.015 0.000 1.898 63 A HA -0.142 4.179 4.320 0.002 0.000 0.216 63 A C 2.110 179.712 177.584 0.030 0.000 1.181 63 A CA 1.203 53.255 52.037 0.024 0.000 0.620 63 A CB -0.579 18.432 19.000 0.019 0.000 0.819 63 A HN 0.381 nan 8.150 nan 0.000 0.442 64 L N -0.681 120.554 121.223 0.021 0.000 2.017 64 L HA -0.152 4.189 4.340 0.002 0.000 0.208 64 L C 2.352 179.238 176.870 0.027 0.000 1.073 64 L CA 1.986 56.840 54.840 0.022 0.000 0.745 64 L CB -0.514 41.551 42.059 0.009 0.000 0.894 64 L HN 0.298 nan 8.230 nan 0.000 0.432 65 M N -0.903 118.708 119.600 0.017 0.000 2.082 65 M HA -0.205 4.276 4.480 0.002 0.000 0.258 65 M C 2.225 178.537 176.300 0.021 0.000 1.069 65 M CA 2.321 57.628 55.300 0.012 0.000 1.102 65 M CB -2.013 30.587 32.600 -0.000 0.000 1.336 65 M HN 0.293 nan 8.290 nan 0.000 0.404 66 T N 0.037 114.609 114.554 0.031 0.000 2.720 66 T HA -0.190 4.161 4.350 0.002 0.000 0.268 66 T C 1.823 176.598 174.700 0.124 0.000 1.037 66 T CA 1.701 63.830 62.100 0.048 0.000 1.144 66 T CB -0.247 68.669 68.868 0.080 0.000 0.864 66 T HN 0.486 nan 8.240 nan 0.000 0.444 67 E N 0.392 120.667 120.200 0.125 0.000 2.106 67 E HA -0.077 4.274 4.350 0.002 0.000 0.192 67 E C 2.162 178.853 176.600 0.152 0.000 0.984 67 E CA 0.766 57.257 56.400 0.152 0.000 0.806 67 E CB -0.170 29.582 29.700 0.087 0.000 0.750 67 E HN 0.483 nan 8.360 nan 0.000 0.458 68 I N 0.812 121.454 120.570 0.119 0.000 2.179 68 I HA -0.297 3.874 4.170 0.002 0.000 0.242 68 I C 2.357 178.586 176.117 0.185 0.000 1.088 68 I CA 0.868 62.270 61.300 0.171 0.000 1.357 68 I CB -0.152 37.890 38.000 0.071 0.000 1.051 68 I HN 0.203 nan 8.210 nan 0.000 0.409 69 L N -0.409 120.853 121.223 0.064 0.000 2.079 69 L HA -0.268 4.073 4.340 0.002 0.000 0.210 69 L C 2.457 179.315 176.870 -0.019 0.000 1.081 69 L CA 1.586 56.421 54.840 -0.009 0.000 0.752 69 L CB -0.764 41.222 42.059 -0.123 0.000 0.896 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 H N -0.923 118.178 119.070 0.051 0.000 2.294 70 H HA -0.122 4.435 4.556 0.002 0.000 0.306 70 H C 1.966 177.300 175.328 0.009 0.000 1.065 70 H CA 1.257 57.320 56.048 0.024 0.000 1.343 70 H CB 0.134 29.901 29.762 0.008 0.000 1.396 70 H HN 0.169 nan 8.280 nan 0.000 0.506 71 D N 0.127 120.626 120.400 0.166 0.000 2.149 71 D HA -0.166 4.475 4.640 0.002 0.000 0.194 71 D C 1.169 177.354 176.300 -0.191 0.000 1.001 71 D CA 1.618 55.599 54.000 -0.033 0.000 0.849 71 D CB -0.316 40.419 40.800 -0.108 0.000 0.939 71 D HN 0.550 nan 8.370 nan 0.000 0.449 72 H N -0.745 118.353 119.070 0.047 0.000 2.524 72 H HA 0.548 5.105 4.556 0.002 0.000 0.280 72 H C 0.541 175.886 175.328 0.028 0.000 1.018 72 H CA 0.335 56.403 56.048 0.033 0.000 1.165 72 H CB 0.059 29.834 29.762 0.023 0.000 1.411 72 H HN 0.079 nan 8.280 nan 0.000 0.569 73 A N 0.893 123.771 122.820 0.097 0.000 2.640 73 A HA -0.217 4.104 4.320 0.002 0.000 0.300 73 A C 0.265 177.881 177.584 0.053 0.000 1.499 73 A CA 0.072 52.147 52.037 0.063 0.000 0.759 73 A CB -2.278 16.753 19.000 0.051 0.000 1.048 73 A HN 0.311 nan 8.150 nan 0.000 0.450 74 I N 0.405 121.002 120.570 0.045 0.000 2.752 74 I HA 0.019 4.190 4.170 0.002 0.000 0.287 74 I C 1.161 177.266 176.117 -0.020 0.000 1.188 74 I CA 0.556 61.866 61.300 0.017 0.000 1.427 74 I CB 0.307 38.311 38.000 0.005 0.000 1.365 74 I HN 0.446 nan 8.210 nan 0.000 0.585 75 D N 2.367 122.755 120.400 -0.020 0.000 2.379 75 D HA 0.029 4.670 4.640 0.002 0.000 0.218 75 D C 0.773 177.032 176.300 -0.068 0.000 1.006 75 D CA 0.872 54.847 54.000 -0.042 0.000 0.893 75 D CB 0.954 41.743 40.800 -0.018 0.000 1.019 75 D HN 0.589 nan 8.370 nan 0.000 0.503 76 T N -0.107 114.416 114.554 -0.052 0.000 2.889 76 T HA 0.469 4.820 4.350 0.002 0.000 0.315 76 T C -1.836 172.848 174.700 -0.026 0.000 1.291 76 T CA -0.561 61.509 62.100 -0.051 0.000 1.028 76 T CB 1.794 70.626 68.868 -0.060 0.000 1.235 76 T HN -0.289 nan 8.240 nan 0.000 0.491 77 V N 4.718 124.638 119.914 0.010 0.000 2.588 77 V HA 0.596 4.717 4.120 0.002 0.000 0.304 77 V C -0.424 175.595 176.094 -0.125 0.000 1.042 77 V CA -0.796 61.515 62.300 0.018 0.000 0.877 77 V CB 1.751 33.688 31.823 0.189 0.000 0.996 77 V HN 0.805 nan 8.190 nan 0.000 0.425 78 I N 4.092 124.582 120.570 -0.134 0.000 2.355 78 I HA 0.354 4.525 4.170 0.002 0.000 0.288 78 I C -0.621 175.355 176.117 -0.234 0.000 0.999 78 I CA -0.576 60.560 61.300 -0.273 0.000 1.163 78 I CB 1.109 38.980 38.000 -0.215 0.000 1.316 78 I HN 0.631 nan 8.210 nan 0.000 0.454 79 H N 6.832 125.604 119.070 -0.498 0.000 2.741 79 H HA 0.341 4.898 4.556 0.002 0.000 0.261 79 H C -0.351 174.865 175.328 -0.187 0.000 1.365 79 H CA -0.795 55.123 56.048 -0.216 0.000 1.266 79 H CB 0.261 29.957 29.762 -0.111 0.000 1.485 79 H HN 0.435 nan 8.280 nan 0.000 0.529 80 F N 1.879 121.790 119.950 -0.066 0.000 2.714 80 F HA 0.352 4.879 4.527 0.001 0.000 0.294 80 F C 1.652 177.375 175.800 -0.129 0.000 1.120 80 F CA 0.363 58.292 58.000 -0.118 0.000 1.398 80 F CB -0.058 38.921 39.000 -0.036 0.000 1.120 80 F HN 0.519 nan 8.300 nan 0.000 0.589 81 A N 0.788 123.671 122.820 0.105 0.000 2.511 81 A HA 0.512 4.833 4.320 0.002 0.000 0.242 81 A C 0.744 178.361 177.584 0.055 0.000 1.069 81 A CA 0.969 53.082 52.037 0.127 0.000 0.763 81 A CB -0.658 18.486 19.000 0.240 0.000 1.001 81 A HN 0.527 nan 8.150 nan 0.000 0.498 82 G N 0.128 108.978 108.800 0.084 0.000 2.337 82 G HA2 0.420 4.381 3.960 0.002 0.000 0.298 82 G HA3 0.420 4.381 3.960 0.002 0.000 0.298 82 G C -1.263 173.658 174.900 0.036 0.000 1.335 82 G CA -0.961 44.180 45.100 0.068 0.000 0.875 82 G HN 0.808 nan 8.290 nan 0.000 0.579 83 L N 0.127 121.318 121.223 -0.054 0.000 2.334 83 L HA 0.633 4.974 4.340 0.002 0.000 0.275 83 L C 0.961 177.935 176.870 0.173 0.000 1.036 83 L CA -0.732 54.014 54.840 -0.158 0.000 0.807 83 L CB 1.921 43.474 42.059 -0.844 0.000 1.231 83 L HN 0.932 nan 8.230 nan 0.000 0.438 84 K N 0.399 120.922 120.400 0.205 0.000 2.553 84 K HA 0.380 4.701 4.320 0.002 0.000 0.205 84 K C -0.074 176.385 176.600 -0.235 0.000 1.168 84 K CA -0.360 55.932 56.287 0.008 0.000 1.043 84 K CB 0.949 33.410 32.500 -0.064 0.000 0.967 84 K HN 0.437 nan 8.250 nan 0.000 0.585 85 A N 1.644 124.517 122.820 0.087 0.000 2.410 85 A HA 0.315 4.636 4.320 0.002 0.000 0.292 85 A C 1.314 178.772 177.584 -0.210 0.000 1.232 85 A CA -0.566 51.445 52.037 -0.044 0.000 0.893 85 A CB 0.193 19.230 19.000 0.062 0.000 1.131 85 A HN 0.090 nan 8.150 nan 0.000 0.530 86 V N 4.076 123.817 119.914 -0.288 0.000 2.231 86 V HA -0.290 3.831 4.120 0.002 0.000 0.248 86 V C 2.836 178.815 176.094 -0.192 0.000 1.054 86 V CA 2.816 64.973 62.300 -0.239 0.000 1.015 86 V CB -1.333 30.396 31.823 -0.158 0.000 0.638 86 V HN 0.963 nan 8.190 nan 0.000 0.444 87 G N -1.278 107.446 108.800 -0.127 0.000 2.476 87 G HA2 -0.303 3.658 3.960 0.002 0.000 0.218 87 G HA3 -0.303 3.658 3.960 0.002 0.000 0.218 87 G C 1.535 176.364 174.900 -0.119 0.000 1.164 87 G CA 1.028 46.068 45.100 -0.099 0.000 0.768 87 G HN 0.555 nan 8.290 nan 0.000 0.560 88 E N 0.505 120.634 120.200 -0.119 0.000 2.085 88 E HA -0.196 4.155 4.350 0.002 0.000 0.194 88 E C 2.917 179.373 176.600 -0.239 0.000 0.994 88 E CA 1.392 57.739 56.400 -0.088 0.000 0.801 88 E CB -0.156 29.565 29.700 0.035 0.000 0.743 88 E HN 0.557 nan 8.360 nan 0.000 0.453 89 S N -0.036 115.275 115.700 -0.648 0.000 2.402 89 S HA -0.160 4.311 4.470 0.002 0.000 0.233 89 S C 2.065 176.452 174.600 -0.356 0.000 1.030 89 S CA 1.494 59.114 58.200 -0.966 0.000 1.003 89 S CB -0.514 61.915 63.200 -1.286 0.000 0.813 89 S HN 0.112 nan 8.310 nan 0.000 0.477 90 V N 1.513 121.297 119.914 -0.215 0.000 2.453 90 V HA -0.077 4.044 4.120 0.002 0.000 0.247 90 V C 2.907 178.973 176.094 -0.047 0.000 1.048 90 V CA 1.673 63.916 62.300 -0.096 0.000 1.049 90 V CB -0.719 31.062 31.823 -0.069 0.000 0.672 90 V HN 0.474 nan 8.190 nan 0.000 0.457 91 Q N 0.245 120.017 119.800 -0.047 0.000 2.245 91 Q HA 0.035 4.376 4.340 0.002 0.000 0.201 91 Q C 1.021 177.037 176.000 0.026 0.000 0.955 91 Q CA 0.895 56.697 55.803 -0.003 0.000 0.870 91 Q CB 0.037 28.778 28.738 0.005 0.000 0.945 91 Q HN 0.543 nan 8.270 nan 0.000 0.461 92 K N 0.853 121.271 120.400 0.028 0.000 3.084 92 K HA 0.182 4.503 4.320 0.002 0.000 0.172 92 K C -1.970 174.720 176.600 0.151 0.000 1.078 92 K CA -1.256 55.093 56.287 0.104 0.000 0.875 92 K CB 1.507 34.106 32.500 0.164 0.000 1.064 92 K HN -0.120 nan 8.250 nan 0.000 0.597 93 P HA -0.230 nan 4.420 nan 0.000 0.215 93 P C 1.292 178.756 177.300 0.272 0.000 1.157 93 P CA 1.299 64.490 63.100 0.152 0.000 0.874 93 P CB 0.209 32.041 31.700 0.221 0.000 0.790 94 L N -0.287 121.091 121.223 0.259 0.000 2.043 94 L HA -0.183 4.158 4.340 0.002 0.000 0.212 94 L C 2.754 179.750 176.870 0.211 0.000 1.075 94 L CA 1.770 56.758 54.840 0.247 0.000 0.752 94 L CB -1.208 40.945 42.059 0.157 0.000 0.891 94 L HN 0.053 nan 8.230 nan 0.000 0.432 95 E N -0.572 119.739 120.200 0.184 0.000 2.110 95 E HA -0.225 4.125 4.350 0.002 0.000 0.193 95 E C 2.179 178.784 176.600 0.007 0.000 0.988 95 E CA 1.478 57.940 56.400 0.102 0.000 0.804 95 E CB -0.078 29.698 29.700 0.127 0.000 0.745 95 E HN 0.464 nan 8.360 nan 0.000 0.458 96 Y N -0.585 119.717 120.300 0.004 0.000 2.153 96 Y HA -0.218 4.334 4.550 0.002 0.000 0.289 96 Y C 2.126 177.987 175.900 -0.065 0.000 1.127 96 Y CA 1.336 59.398 58.100 -0.063 0.000 1.131 96 Y CB -0.562 37.785 38.460 -0.189 0.000 0.995 96 Y HN 0.114 nan 8.280 nan 0.000 0.505 97 Y N -0.270 120.145 120.300 0.192 0.000 2.224 97 Y HA -0.242 4.309 4.550 0.001 0.000 0.289 97 Y C 2.302 178.237 175.900 0.060 0.000 1.146 97 Y CA 1.525 59.686 58.100 0.102 0.000 1.182 97 Y CB -0.721 37.784 38.460 0.075 0.000 0.983 97 Y HN 0.149 nan 8.280 nan 0.000 0.524 98 D N -0.433 120.081 120.400 0.190 0.000 2.084 98 D HA -0.160 4.481 4.640 0.002 0.000 0.196 98 D C 1.781 178.124 176.300 0.072 0.000 0.985 98 D CA 1.373 55.438 54.000 0.109 0.000 0.826 98 D CB -0.268 40.580 40.800 0.079 0.000 0.978 98 D HN 0.184 nan 8.370 nan 0.000 0.456 99 N N -0.183 118.535 118.700 0.028 0.000 2.270 99 N HA -0.077 4.664 4.740 0.002 0.000 0.181 99 N C 1.153 176.705 175.510 0.069 0.000 1.016 99 N CA 0.702 53.763 53.050 0.018 0.000 0.870 99 N CB -0.027 38.417 38.487 -0.072 0.000 0.979 99 N HN 0.230 nan 8.380 nan 0.000 0.431 100 N N 0.028 118.771 118.700 0.072 0.000 2.368 100 N HA 0.010 4.751 4.740 0.002 0.000 0.178 100 N C 1.912 177.508 175.510 0.145 0.000 1.021 100 N CA 0.440 53.568 53.050 0.130 0.000 0.875 100 N CB -0.304 38.247 38.487 0.106 0.000 1.020 100 N HN -0.035 nan 8.380 nan 0.000 0.433 101 V N 1.477 121.472 119.914 0.134 0.000 2.300 101 V HA -0.056 4.065 4.120 0.002 0.000 0.241 101 V C 2.065 178.192 176.094 0.054 0.000 1.034 101 V CA 1.362 63.720 62.300 0.096 0.000 1.021 101 V CB -0.664 31.244 31.823 0.141 0.000 0.662 101 V HN 0.249 nan 8.190 nan 0.000 0.458 102 N N 1.228 119.968 118.700 0.066 0.000 2.188 102 N HA -0.094 4.647 4.740 0.002 0.000 0.184 102 N C 1.831 177.360 175.510 0.032 0.000 1.018 102 N CA 1.684 54.753 53.050 0.031 0.000 0.858 102 N CB -0.531 37.978 38.487 0.037 0.000 0.989 102 N HN 0.368 nan 8.380 nan 0.000 0.426 103 G N -0.939 107.904 108.800 0.070 0.000 2.476 103 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 103 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 103 G C 1.488 176.436 174.900 0.081 0.000 1.164 103 G CA 1.576 46.732 45.100 0.094 0.000 0.768 103 G HN 0.404 nan 8.290 nan 0.000 0.560 104 T N 0.896 115.520 114.554 0.117 0.000 2.821 104 T HA -0.063 4.288 4.350 0.002 0.000 0.267 104 T C 2.231 176.857 174.700 -0.123 0.000 1.046 104 T CA 1.038 63.156 62.100 0.029 0.000 1.139 104 T CB -0.167 68.755 68.868 0.090 0.000 0.871 104 T HN 0.135 nan 8.240 nan 0.000 0.454 105 L N 1.482 122.646 121.223 -0.097 0.000 2.046 105 L HA -0.009 4.332 4.340 0.002 0.000 0.208 105 L C 2.425 179.226 176.870 -0.115 0.000 1.077 105 L CA 1.681 56.442 54.840 -0.133 0.000 0.747 105 L CB -0.409 41.593 42.059 -0.095 0.000 0.896 105 L HN -0.017 nan 8.230 nan 0.000 0.432 106 R N -0.602 119.856 120.500 -0.070 0.000 2.096 106 R HA -0.133 4.208 4.340 0.002 0.000 0.235 106 R C 2.175 178.435 176.300 -0.067 0.000 1.127 106 R CA 1.568 57.635 56.100 -0.054 0.000 0.968 106 R CB -1.092 29.194 30.300 -0.023 0.000 0.861 106 R HN 0.370 nan 8.270 nan 0.000 0.440 107 L N 1.806 122.972 121.223 -0.094 0.000 2.027 107 L HA -0.077 4.264 4.340 0.002 0.000 0.206 107 L C 2.290 179.087 176.870 -0.121 0.000 1.074 107 L CA 1.472 56.249 54.840 -0.105 0.000 0.745 107 L CB -0.520 41.430 42.059 -0.181 0.000 0.898 107 L HN 0.169 nan 8.230 nan 0.000 0.433 108 I N -3.801 116.639 120.570 -0.216 0.000 2.493 108 I HA -0.129 4.042 4.170 0.002 0.000 0.254 108 I C 2.070 178.123 176.117 -0.107 0.000 1.160 108 I CA 1.315 62.483 61.300 -0.221 0.000 1.445 108 I CB -0.740 36.966 38.000 -0.490 0.000 1.086 108 I HN 0.119 nan 8.210 nan 0.000 0.433 109 S N 1.781 117.411 115.700 -0.117 0.000 2.383 109 S HA 0.020 4.491 4.470 0.002 0.000 0.227 109 S C 2.342 176.927 174.600 -0.024 0.000 1.026 109 S CA 1.302 59.457 58.200 -0.076 0.000 0.981 109 S CB -0.318 62.838 63.200 -0.073 0.000 0.818 109 S HN 0.686 nan 8.310 nan 0.000 0.472 110 A N 1.556 124.362 122.820 -0.023 0.000 1.933 110 A HA -0.049 4.272 4.320 0.002 0.000 0.218 110 A C 2.129 179.711 177.584 -0.003 0.000 1.175 110 A CA 1.371 53.403 52.037 -0.008 0.000 0.628 110 A CB -0.615 18.378 19.000 -0.012 0.000 0.814 110 A HN 0.457 nan 8.150 nan 0.000 0.444 111 M N -1.112 118.503 119.600 0.025 0.000 2.080 111 M HA -0.162 4.319 4.480 0.002 0.000 0.260 111 M C 2.375 178.734 176.300 0.097 0.000 1.068 111 M CA 1.355 56.684 55.300 0.049 0.000 1.109 111 M CB -0.332 32.349 32.600 0.134 0.000 1.342 111 M HN 0.252 nan 8.290 nan 0.000 0.405 112 R N 0.236 120.851 120.500 0.192 0.000 2.091 112 R HA -0.109 4.232 4.340 0.002 0.000 0.238 112 R C 2.250 178.601 176.300 0.085 0.000 1.136 112 R CA 1.785 58.000 56.100 0.190 0.000 0.959 112 R CB -1.059 29.296 30.300 0.092 0.000 0.856 112 R HN 0.450 nan 8.270 nan 0.000 0.437 113 A N 0.871 123.719 122.820 0.048 0.000 1.902 113 A HA -0.033 4.288 4.320 0.002 0.000 0.217 113 A C 2.058 179.668 177.584 0.044 0.000 1.181 113 A CA 1.718 53.785 52.037 0.050 0.000 0.623 113 A CB -0.321 18.713 19.000 0.057 0.000 0.818 113 A HN 0.344 nan 8.150 nan 0.000 0.443 114 A N -0.877 121.899 122.820 -0.073 0.000 2.337 114 A HA 0.252 4.572 4.320 0.002 0.000 0.227 114 A C 0.621 178.091 177.584 -0.190 0.000 1.259 114 A CA 0.407 52.252 52.037 -0.321 0.000 0.870 114 A CB -0.538 18.102 19.000 -0.600 0.000 0.927 114 A HN 0.590 nan 8.150 nan 0.000 0.497 115 N N -1.035 117.627 118.700 -0.064 0.000 2.741 115 N HA -0.131 4.610 4.740 0.002 0.000 0.250 115 N C -0.401 175.026 175.510 -0.138 0.000 1.115 115 N CA 0.939 53.956 53.050 -0.055 0.000 0.724 115 N CB -1.771 36.709 38.487 -0.012 0.000 1.090 115 N HN 0.287 nan 8.380 nan 0.000 0.558 116 V N 1.115 120.912 119.914 -0.194 0.000 2.407 116 V HA 0.244 4.365 4.120 0.002 0.000 0.278 116 V C 1.162 176.861 176.094 -0.658 0.000 1.037 116 V CA -0.101 62.019 62.300 -0.300 0.000 0.900 116 V CB 1.600 33.297 31.823 -0.211 0.000 0.983 116 V HN 0.301 nan 8.190 nan 0.000 0.459 117 K N 1.686 121.598 120.400 -0.814 0.000 2.619 117 K HA 0.383 4.704 4.320 0.002 0.000 0.201 117 K C -0.277 175.787 176.600 -0.893 0.000 1.090 117 K CA -0.502 54.858 56.287 -1.544 0.000 1.063 117 K CB 0.464 32.263 32.500 -1.169 0.000 0.810 117 K HN 0.455 nan 8.250 nan 0.000 0.506 118 N N 1.481 119.893 118.700 -0.480 0.000 2.443 118 N HA 0.374 5.115 4.740 0.002 0.000 0.269 118 N C -1.928 173.604 175.510 0.037 0.000 0.985 118 N CA -0.299 52.662 53.050 -0.147 0.000 0.921 118 N CB 1.188 39.619 38.487 -0.094 0.000 1.195 118 N HN 0.161 nan 8.380 nan 0.000 0.492 119 F N 2.020 121.962 119.950 -0.013 0.000 2.601 119 F HA 0.607 5.135 4.527 0.001 0.000 0.309 119 F C -1.267 174.606 175.800 0.122 0.000 1.089 119 F CA -0.887 57.160 58.000 0.078 0.000 0.940 119 F CB 1.463 40.602 39.000 0.232 0.000 1.273 119 F HN 0.258 nan 8.300 nan 0.000 0.450 120 I N 5.851 126.154 120.570 -0.445 0.000 2.478 120 I HA 0.278 4.449 4.170 0.002 0.000 0.287 120 I C -1.568 174.248 176.117 -0.501 0.000 1.042 120 I CA -0.745 60.370 61.300 -0.309 0.000 1.067 120 I CB 1.788 39.660 38.000 -0.213 0.000 1.233 120 I HN 0.411 nan 8.210 nan 0.000 0.431 121 F N 5.232 124.964 119.950 -0.364 0.000 2.443 121 F HA 0.453 4.981 4.527 0.001 0.000 0.335 121 F C 0.242 175.907 175.800 -0.224 0.000 1.104 121 F CA -0.657 57.183 58.000 -0.267 0.000 1.013 121 F CB 1.763 40.790 39.000 0.045 0.000 1.136 121 F HN 0.268 nan 8.300 nan 0.000 0.470 122 S N 4.369 119.493 115.700 -0.959 0.000 2.423 122 S HA 0.224 4.695 4.470 0.002 0.000 0.302 122 S C 0.177 173.884 174.600 -1.488 0.000 1.143 122 S CA -0.164 57.436 58.200 -1.000 0.000 1.080 122 S CB 0.182 63.052 63.200 -0.550 0.000 1.081 122 S HN 0.711 nan 8.310 nan 0.000 0.522 123 S N 2.377 117.374 115.700 -1.171 0.000 2.677 123 S HA 0.927 5.398 4.470 0.002 0.000 0.290 123 S C -0.329 173.924 174.600 -0.579 0.000 1.124 123 S CA -0.337 57.408 58.200 -0.758 0.000 1.017 123 S CB 1.014 64.016 63.200 -0.331 0.000 1.215 123 S HN 0.868 nan 8.310 nan 0.000 0.524 124 A N -0.543 122.094 122.820 -0.305 0.000 2.589 124 A HA 0.735 5.056 4.320 0.002 0.000 0.296 124 A C 0.415 177.899 177.584 -0.167 0.000 1.062 124 A CA -0.018 51.919 52.037 -0.168 0.000 0.686 124 A CB 0.469 19.464 19.000 -0.009 0.000 1.282 124 A HN 1.257 nan 8.150 nan 0.000 0.404 125 A N 0.624 123.294 122.820 -0.251 0.000 2.139 125 A HA -0.048 4.272 4.320 0.002 0.000 0.221 125 A C 2.002 179.519 177.584 -0.112 0.000 1.159 125 A CA 2.790 54.647 52.037 -0.300 0.000 0.662 125 A CB -0.801 17.683 19.000 -0.861 0.000 0.796 125 A HN 1.533 nan 8.150 nan 0.000 0.463 126 T N -0.273 114.224 114.554 -0.095 0.000 2.929 126 T HA -0.115 4.236 4.350 0.002 0.000 0.271 126 T C 1.774 176.394 174.700 -0.133 0.000 1.085 126 T CA 1.931 63.989 62.100 -0.070 0.000 1.125 126 T CB -0.853 68.045 68.868 0.049 0.000 0.874 126 T HN 0.768 nan 8.240 nan 0.000 0.494 127 V N -1.204 118.580 119.914 -0.215 0.000 2.867 127 V HA -0.085 4.036 4.120 0.002 0.000 0.260 127 V C 1.920 177.797 176.094 -0.361 0.000 1.099 127 V CA 1.347 63.470 62.300 -0.294 0.000 1.122 127 V CB -1.507 30.116 31.823 -0.334 0.000 0.708 127 V HN 0.564 nan 8.190 nan 0.000 0.490 128 Y N 2.345 122.471 120.300 -0.290 0.000 2.561 128 Y HA 0.436 4.987 4.550 0.002 0.000 0.291 128 Y C 2.035 177.731 175.900 -0.340 0.000 1.141 128 Y CA 0.694 58.549 58.100 -0.409 0.000 1.303 128 Y CB -0.658 37.238 38.460 -0.940 0.000 1.015 128 Y HN 0.599 nan 8.280 nan 0.000 0.547 129 G N 0.359 109.079 108.800 -0.133 0.000 2.569 129 G HA2 -0.347 3.614 3.960 0.002 0.000 0.259 129 G HA3 -0.347 3.614 3.960 0.002 0.000 0.259 129 G C -0.553 174.306 174.900 -0.068 0.000 1.263 129 G CA -0.021 45.027 45.100 -0.087 0.000 0.928 129 G HN 0.270 nan 8.290 nan 0.000 0.572 130 D N 0.891 121.274 120.400 -0.029 0.000 2.558 130 D HA 0.420 5.061 4.640 0.002 0.000 0.221 130 D C 0.563 176.864 176.300 0.002 0.000 1.143 130 D CA -0.049 53.957 54.000 0.011 0.000 1.010 130 D CB 0.138 40.952 40.800 0.022 0.000 1.068 130 D HN 0.501 nan 8.370 nan 0.000 0.511 131 Q N 3.600 123.401 119.800 0.002 0.000 2.377 131 Q HA 0.279 4.620 4.340 0.002 0.000 0.249 131 Q C -1.818 174.253 176.000 0.117 0.000 1.005 131 Q CA -1.662 54.136 55.803 -0.008 0.000 0.912 131 Q CB 1.574 30.207 28.738 -0.174 0.000 1.223 131 Q HN 0.170 nan 8.270 nan 0.000 0.459 132 P HA -0.118 nan 4.420 nan 0.000 0.221 132 P C -0.696 176.630 177.300 0.042 0.000 1.150 132 P CA 0.858 63.985 63.100 0.044 0.000 0.800 132 P CB 0.318 32.023 31.700 0.007 0.000 0.787 133 K N 1.831 122.236 120.400 0.008 0.000 2.349 133 K HA 0.312 4.633 4.320 0.002 0.000 0.289 133 K C 0.561 177.288 176.600 0.211 0.000 1.064 133 K CA -0.033 56.276 56.287 0.038 0.000 0.947 133 K CB 0.232 32.645 32.500 -0.146 0.000 1.007 133 K HN 0.250 nan 8.250 nan 0.000 0.478 134 I N 0.531 121.108 120.570 0.012 0.000 2.686 134 I HA 0.523 4.694 4.170 0.002 0.000 0.295 134 I C -2.578 173.306 176.117 -0.388 0.000 1.114 134 I CA -2.817 58.315 61.300 -0.280 0.000 1.038 134 I CB 1.958 39.581 38.000 -0.629 0.000 1.238 134 I HN 0.355 nan 8.210 nan 0.000 0.420 135 P HA 0.201 nan 4.420 nan 0.000 0.272 135 P C -1.347 175.803 177.300 -0.250 0.000 1.240 135 P CA 0.149 62.845 63.100 -0.674 0.000 0.791 135 P CB 0.326 31.731 31.700 -0.491 0.000 0.978 136 Y N -0.567 119.474 120.300 -0.431 0.000 2.335 136 Y HA 0.270 4.821 4.550 0.001 0.000 0.331 136 Y C 0.676 176.042 175.900 -0.889 0.000 1.094 136 Y CA -0.958 56.697 58.100 -0.742 0.000 1.253 136 Y CB 0.408 38.334 38.460 -0.890 0.000 1.203 136 Y HN -0.030 nan 8.280 nan 0.000 0.508 137 V N 3.784 122.867 119.914 -1.385 0.000 2.581 137 V HA 0.236 4.357 4.120 0.002 0.000 0.303 137 V C 0.610 176.429 176.094 -0.460 0.000 1.041 137 V CA -0.975 60.825 62.300 -0.833 0.000 0.907 137 V CB 1.834 33.199 31.823 -0.762 0.000 0.994 137 V HN 0.647 nan 8.190 nan 0.000 0.442 138 E N 1.520 121.683 120.200 -0.061 0.000 2.209 138 E HA -0.171 4.180 4.350 0.002 0.000 0.196 138 E C 1.971 178.627 176.600 0.094 0.000 0.993 138 E CA 1.534 57.997 56.400 0.106 0.000 0.819 138 E CB -0.135 29.598 29.700 0.055 0.000 0.745 138 E HN 0.860 nan 8.360 nan 0.000 0.477 139 S N -0.101 115.634 115.700 0.058 0.000 2.562 139 S HA 0.034 4.505 4.470 0.002 0.000 0.221 139 S C 0.417 175.189 174.600 0.286 0.000 0.975 139 S CA -0.264 58.014 58.200 0.131 0.000 0.918 139 S CB -0.128 63.142 63.200 0.118 0.000 0.772 139 S HN -0.052 nan 8.310 nan 0.000 0.531 140 F N 3.818 123.841 119.950 0.122 0.000 2.459 140 F HA 0.450 4.978 4.527 0.002 0.000 0.346 140 F C -1.979 173.863 175.800 0.071 0.000 1.128 140 F CA -3.129 54.928 58.000 0.095 0.000 1.268 140 F CB -0.456 38.625 39.000 0.135 0.000 1.161 140 F HN 0.053 nan 8.300 nan 0.000 0.583 141 P HA 0.155 nan 4.420 nan 0.000 0.274 141 P C -0.406 176.922 177.300 0.047 0.000 1.231 141 P CA -0.379 62.765 63.100 0.074 0.000 0.790 141 P CB 0.302 32.009 31.700 0.012 0.000 0.951 142 T N -0.942 113.586 114.554 -0.042 0.000 2.860 142 T HA 0.508 4.859 4.350 0.002 0.000 0.299 142 T C 0.780 175.430 174.700 -0.082 0.000 1.045 142 T CA -0.276 61.754 62.100 -0.116 0.000 1.071 142 T CB 0.530 69.296 68.868 -0.171 0.000 0.985 142 T HN 0.510 nan 8.240 nan 0.000 0.537 143 G N -0.094 108.646 108.800 -0.101 0.000 2.990 143 G HA2 0.581 4.542 3.960 0.002 0.000 0.208 143 G HA3 0.581 4.542 3.960 0.002 0.000 0.208 143 G C -0.891 173.965 174.900 -0.073 0.000 1.334 143 G CA -0.883 44.171 45.100 -0.076 0.000 1.024 143 G HN 0.790 nan 8.290 nan 0.000 0.574 144 T N 2.749 117.271 114.554 -0.054 0.000 2.893 144 T HA 0.497 4.848 4.350 0.002 0.000 0.324 144 T C -2.517 172.165 174.700 -0.030 0.000 1.082 144 T CA -0.725 61.351 62.100 -0.039 0.000 0.983 144 T CB 1.496 70.349 68.868 -0.025 0.000 1.005 144 T HN 0.208 nan 8.240 nan 0.000 0.475 145 P HA 0.128 nan 4.420 nan 0.000 0.268 145 P C 0.561 177.865 177.300 0.007 0.000 1.208 145 P CA -0.251 62.838 63.100 -0.018 0.000 0.777 145 P CB 0.687 32.365 31.700 -0.035 0.000 0.875 146 Q N -0.266 119.548 119.800 0.022 0.000 2.280 146 Q HA 0.119 4.460 4.340 0.002 0.000 0.201 146 Q C 0.410 176.427 176.000 0.028 0.000 0.890 146 Q CA 0.372 56.191 55.803 0.027 0.000 0.947 146 Q CB -0.036 28.719 28.738 0.028 0.000 1.081 146 Q HN 0.605 nan 8.270 nan 0.000 0.502 147 S N -1.922 113.798 115.700 0.033 0.000 2.632 147 S HA 0.535 5.006 4.470 0.002 0.000 0.289 147 S C -2.396 172.202 174.600 -0.003 0.000 1.115 147 S CA -1.379 56.831 58.200 0.017 0.000 0.889 147 S CB 2.420 65.637 63.200 0.028 0.000 1.116 147 S HN -0.286 nan 8.310 nan 0.000 0.486 148 P HA -0.007 nan 4.420 nan 0.000 0.218 148 P C 1.218 178.352 177.300 -0.277 0.000 1.149 148 P CA 0.751 63.714 63.100 -0.229 0.000 0.817 148 P CB -0.122 31.369 31.700 -0.348 0.000 0.785 149 F N 0.930 120.714 119.950 -0.276 0.000 2.075 149 F HA -0.080 4.448 4.527 0.001 0.000 0.297 149 F C 2.249 178.026 175.800 -0.039 0.000 1.113 149 F CA 2.248 60.182 58.000 -0.111 0.000 1.218 149 F CB -1.158 37.782 39.000 -0.099 0.000 0.984 149 F HN -0.130 nan 8.300 nan 0.000 0.472 150 G N 0.318 109.027 108.800 -0.152 0.000 2.422 150 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 150 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 150 G C 1.702 176.470 174.900 -0.221 0.000 1.146 150 G CA 0.744 45.691 45.100 -0.255 0.000 0.769 150 G HN 0.366 nan 8.290 nan 0.000 0.547 151 K N 0.989 121.331 120.400 -0.096 0.000 2.097 151 K HA -0.099 4.222 4.320 0.002 0.000 0.206 151 K C 2.980 179.593 176.600 0.022 0.000 1.049 151 K CA 1.465 57.754 56.287 0.003 0.000 0.933 151 K CB -0.181 32.412 32.500 0.155 0.000 0.717 151 K HN 0.475 nan 8.250 nan 0.000 0.442 152 S N 1.251 116.913 115.700 -0.063 0.000 2.382 152 S HA -0.109 4.362 4.470 0.002 0.000 0.228 152 S C 1.876 176.445 174.600 -0.052 0.000 1.027 152 S CA 0.859 59.057 58.200 -0.003 0.000 0.991 152 S CB -0.037 63.108 63.200 -0.092 0.000 0.823 152 S HN 0.089 nan 8.310 nan 0.000 0.469 153 K N 1.012 121.281 120.400 -0.219 0.000 2.057 153 K HA 0.129 4.450 4.320 0.002 0.000 0.206 153 K C 2.133 178.732 176.600 -0.002 0.000 1.050 153 K CA 0.907 57.142 56.287 -0.086 0.000 0.935 153 K CB -1.070 31.247 32.500 -0.305 0.000 0.715 153 K HN 0.430 nan 8.250 nan 0.000 0.439 154 L N 1.180 122.354 121.223 -0.081 0.000 2.046 154 L HA -0.066 4.275 4.340 0.002 0.000 0.208 154 L C 2.194 179.031 176.870 -0.055 0.000 1.077 154 L CA 1.531 56.327 54.840 -0.074 0.000 0.747 154 L CB -0.436 41.568 42.059 -0.092 0.000 0.896 154 L HN 0.119 nan 8.230 nan 0.000 0.432 155 M N -1.860 117.720 119.600 -0.033 0.000 2.108 155 M HA -0.217 4.264 4.480 0.002 0.000 0.261 155 M C 2.091 178.339 176.300 -0.086 0.000 1.066 155 M CA 1.723 56.998 55.300 -0.041 0.000 1.107 155 M CB -0.421 32.186 32.600 0.012 0.000 1.356 155 M HN 0.158 nan 8.290 nan 0.000 0.406 156 V N 0.289 120.145 119.914 -0.097 0.000 2.343 156 V HA -0.248 3.873 4.120 0.002 0.000 0.247 156 V C 2.094 178.014 176.094 -0.290 0.000 1.051 156 V CA 1.829 63.975 62.300 -0.255 0.000 1.036 156 V CB -0.746 30.830 31.823 -0.412 0.000 0.654 156 V HN 0.477 nan 8.190 nan 0.000 0.451 157 E N -0.206 119.909 120.200 -0.142 0.000 2.085 157 E HA -0.287 4.064 4.350 0.002 0.000 0.194 157 E C 2.352 178.879 176.600 -0.120 0.000 0.994 157 E CA 1.535 57.883 56.400 -0.088 0.000 0.801 157 E CB -0.158 29.531 29.700 -0.019 0.000 0.743 157 E HN 0.694 nan 8.360 nan 0.000 0.453 158 Q N 0.279 120.010 119.800 -0.115 0.000 2.084 158 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 158 Q C 2.318 178.231 176.000 -0.144 0.000 0.978 158 Q CA 1.164 56.898 55.803 -0.116 0.000 0.844 158 Q CB -0.141 28.537 28.738 -0.099 0.000 0.898 158 Q HN 0.352 nan 8.270 nan 0.000 0.426 159 I N 0.577 121.047 120.570 -0.168 0.000 2.226 159 I HA -0.288 3.883 4.170 0.002 0.000 0.245 159 I C 2.190 178.157 176.117 -0.249 0.000 1.100 159 I CA 1.053 62.233 61.300 -0.199 0.000 1.374 159 I CB -0.252 37.624 38.000 -0.206 0.000 1.057 159 I HN 0.206 nan 8.210 nan 0.000 0.413 160 L N 0.008 121.072 121.223 -0.266 0.000 2.046 160 L HA -0.203 4.138 4.340 0.002 0.000 0.208 160 L C 2.637 179.375 176.870 -0.220 0.000 1.077 160 L CA 1.530 56.202 54.840 -0.280 0.000 0.747 160 L CB -0.873 41.061 42.059 -0.207 0.000 0.896 160 L HN 0.256 nan 8.230 nan 0.000 0.432 161 T N -1.050 113.405 114.554 -0.165 0.000 2.746 161 T HA -0.179 4.172 4.350 0.002 0.000 0.267 161 T C 1.439 176.045 174.700 -0.156 0.000 1.039 161 T CA 1.475 63.492 62.100 -0.138 0.000 1.142 161 T CB -0.213 68.589 68.868 -0.111 0.000 0.866 161 T HN 0.296 nan 8.240 nan 0.000 0.444 162 D N 0.774 121.073 120.400 -0.168 0.000 2.178 162 D HA -0.011 4.630 4.640 0.002 0.000 0.202 162 D C 1.991 178.163 176.300 -0.214 0.000 0.974 162 D CA 0.369 54.270 54.000 -0.166 0.000 0.841 162 D CB -0.346 40.360 40.800 -0.156 0.000 0.953 162 D HN 0.205 nan 8.370 nan 0.000 0.478 163 L N 0.874 121.921 121.223 -0.292 0.000 2.046 163 L HA -0.132 4.209 4.340 0.002 0.000 0.208 163 L C 2.054 178.676 176.870 -0.413 0.000 1.077 163 L CA 1.724 56.314 54.840 -0.417 0.000 0.747 163 L CB -0.660 41.022 42.059 -0.628 0.000 0.896 163 L HN -0.104 nan 8.230 nan 0.000 0.432 164 Q N 0.260 119.867 119.800 -0.322 0.000 2.084 164 Q HA -0.289 4.052 4.340 0.002 0.000 0.202 164 Q C 2.333 178.257 176.000 -0.127 0.000 0.978 164 Q CA 2.078 57.766 55.803 -0.191 0.000 0.844 164 Q CB -0.172 28.507 28.738 -0.098 0.000 0.898 164 Q HN 0.644 nan 8.270 nan 0.000 0.426 165 K N -0.407 119.917 120.400 -0.128 0.000 2.032 165 K HA -0.147 4.174 4.320 0.002 0.000 0.209 165 K C 1.860 178.406 176.600 -0.091 0.000 1.048 165 K CA 1.469 57.700 56.287 -0.093 0.000 0.927 165 K CB -0.150 32.296 32.500 -0.090 0.000 0.712 165 K HN 0.187 nan 8.250 nan 0.000 0.441 166 A N -0.028 122.715 122.820 -0.128 0.000 2.067 166 A HA -0.030 4.291 4.320 0.002 0.000 0.217 166 A C 0.613 178.138 177.584 -0.099 0.000 1.156 166 A CA 0.842 52.810 52.037 -0.115 0.000 0.683 166 A CB 0.211 19.124 19.000 -0.146 0.000 0.808 166 A HN 0.300 nan 8.150 nan 0.000 0.455 167 Q N -0.897 118.829 119.800 -0.123 0.000 3.300 167 Q HA 0.202 4.543 4.340 0.002 0.000 0.271 167 Q C -2.381 173.658 176.000 0.065 0.000 0.926 167 Q CA -1.698 54.082 55.803 -0.039 0.000 0.788 167 Q CB 1.151 29.796 28.738 -0.155 0.000 1.385 167 Q HN 0.328 nan 8.270 nan 0.000 0.424 168 P HA -0.165 nan 4.420 nan 0.000 0.229 168 P C 0.529 177.901 177.300 0.119 0.000 1.150 168 P CA 1.223 64.363 63.100 0.067 0.000 0.765 168 P CB 0.261 31.980 31.700 0.031 0.000 0.783 169 D N -3.150 117.354 120.400 0.173 0.000 2.349 169 D HA -0.089 4.552 4.640 0.002 0.000 0.215 169 D C 0.261 176.662 176.300 0.169 0.000 1.016 169 D CA -0.296 53.788 54.000 0.141 0.000 0.870 169 D CB -0.857 39.998 40.800 0.093 0.000 0.917 169 D HN 0.076 nan 8.370 nan 0.000 0.524 170 W N 1.598 122.892 121.300 -0.011 0.000 2.181 170 W HA 0.305 4.966 4.660 0.001 0.000 0.335 170 W C 0.744 177.274 176.519 0.018 0.000 1.310 170 W CA -0.188 57.154 57.345 -0.005 0.000 1.226 170 W CB 0.826 30.262 29.460 -0.040 0.000 1.155 170 W HN -0.223 nan 8.180 nan 0.000 0.565 171 S N 5.095 120.906 115.700 0.184 0.000 2.474 171 S HA 0.674 5.145 4.470 0.002 0.000 0.321 171 S C -0.904 173.857 174.600 0.267 0.000 1.080 171 S CA -0.620 57.714 58.200 0.223 0.000 1.106 171 S CB -0.265 63.072 63.200 0.228 0.000 0.984 171 S HN 0.326 nan 8.310 nan 0.000 0.464 172 I N 4.113 124.807 120.570 0.206 0.000 2.439 172 I HA 0.501 4.672 4.170 0.002 0.000 0.285 172 I C -0.069 176.171 176.117 0.205 0.000 1.021 172 I CA -0.820 60.647 61.300 0.278 0.000 1.091 172 I CB 1.800 39.962 38.000 0.270 0.000 1.242 172 I HN 0.713 nan 8.210 nan 0.000 0.439 173 A N 7.885 130.864 122.820 0.264 0.000 2.276 173 A HA 0.764 5.085 4.320 0.002 0.000 0.316 173 A C -0.591 177.103 177.584 0.183 0.000 1.229 173 A CA -0.449 51.730 52.037 0.237 0.000 0.851 173 A CB 0.577 19.694 19.000 0.195 0.000 1.165 173 A HN 0.729 nan 8.150 nan 0.000 0.513 174 L N 4.091 125.404 121.223 0.149 0.000 2.272 174 L HA 0.321 4.661 4.340 0.002 0.000 0.284 174 L C -0.780 176.136 176.870 0.078 0.000 1.045 174 L CA -0.135 54.787 54.840 0.137 0.000 0.842 174 L CB 0.612 42.736 42.059 0.108 0.000 1.224 174 L HN 0.574 nan 8.230 nan 0.000 0.430 175 L N 4.593 125.821 121.223 0.008 0.000 2.270 175 L HA 0.401 4.742 4.340 0.002 0.000 0.286 175 L C 0.293 177.136 176.870 -0.044 0.000 1.059 175 L CA -0.406 54.459 54.840 0.040 0.000 0.839 175 L CB 0.428 42.501 42.059 0.023 0.000 1.221 175 L HN 0.566 nan 8.230 nan 0.000 0.431 176 R N 3.194 123.758 120.500 0.107 0.000 2.220 176 R HA 0.301 4.642 4.340 0.002 0.000 0.340 176 R C -0.918 175.588 176.300 0.344 0.000 1.076 176 R CA -0.563 55.586 56.100 0.082 0.000 0.920 176 R CB 0.293 30.686 30.300 0.155 0.000 1.062 176 R HN 0.304 nan 8.270 nan 0.000 0.469 177 Y N 2.321 122.696 120.300 0.126 0.000 2.326 177 Y HA 0.137 4.688 4.550 0.001 0.000 0.333 177 Y C 0.956 176.952 175.900 0.161 0.000 1.240 177 Y CA -1.015 57.218 58.100 0.223 0.000 1.365 177 Y CB 0.110 38.675 38.460 0.175 0.000 1.289 177 Y HN 0.365 nan 8.280 nan 0.000 0.548 178 F N 0.329 120.500 119.950 0.368 0.000 2.646 178 F HA 0.247 4.774 4.527 0.002 0.000 0.180 178 F C 0.350 176.276 175.800 0.210 0.000 1.185 178 F CA -0.284 57.884 58.000 0.280 0.000 0.926 178 F CB -0.242 38.889 39.000 0.219 0.000 1.668 178 F HN 0.249 nan 8.300 nan 0.000 0.658 179 N N 1.015 119.874 118.700 0.265 0.000 2.816 179 N HA 0.318 5.059 4.740 0.002 0.000 0.236 179 N C -2.852 172.801 175.510 0.239 0.000 1.076 179 N CA -1.498 51.635 53.050 0.139 0.000 0.902 179 N CB 0.786 39.139 38.487 -0.223 0.000 1.149 179 N HN -0.112 nan 8.380 nan 0.000 0.506 180 P HA 0.105 nan 4.420 nan 0.000 0.276 180 P C -0.368 177.103 177.300 0.285 0.000 1.235 180 P CA -0.271 62.953 63.100 0.207 0.000 0.772 180 P CB 0.985 32.754 31.700 0.116 0.000 0.871 181 V N -0.263 119.777 119.914 0.209 0.000 3.112 181 V HA 0.991 5.112 4.120 0.002 0.000 0.310 181 V C 0.027 176.108 176.094 -0.021 0.000 1.364 181 V CA -0.330 62.083 62.300 0.189 0.000 1.058 181 V CB 1.185 33.107 31.823 0.167 0.000 1.079 181 V HN 0.925 nan 8.190 nan 0.000 0.463 182 G N -0.782 107.983 108.800 -0.059 0.000 2.631 182 G HA2 0.548 4.509 3.960 0.002 0.000 0.504 182 G HA3 0.548 4.509 3.960 0.002 0.000 0.504 182 G C -0.378 174.411 174.900 -0.186 0.000 1.306 182 G CA -0.071 44.810 45.100 -0.365 0.000 0.897 182 G HN 2.883 nan 8.290 nan 0.000 0.520 183 A N -1.355 121.359 122.820 -0.176 0.000 2.586 183 A HA 0.726 5.047 4.320 0.002 0.000 0.290 183 A C -0.318 177.426 177.584 0.267 0.000 1.086 183 A CA 0.307 52.370 52.037 0.043 0.000 0.665 183 A CB 0.966 20.013 19.000 0.078 0.000 1.279 183 A HN 2.003 nan 8.150 nan 0.000 0.423 184 H N 1.399 120.676 119.070 0.345 0.000 3.001 184 H HA 0.077 4.634 4.556 0.002 0.000 0.334 184 H C -1.481 173.990 175.328 0.238 0.000 1.034 184 H CA -0.176 56.041 56.048 0.281 0.000 1.420 184 H CB 1.178 31.024 29.762 0.141 0.000 1.405 184 H HN 0.266 nan 8.280 nan 0.000 0.593 185 P HA -0.193 nan 4.420 nan 0.000 0.218 185 P C 1.501 178.967 177.300 0.276 0.000 1.146 185 P CA 1.849 64.977 63.100 0.048 0.000 0.813 185 P CB 0.001 31.621 31.700 -0.134 0.000 0.778 186 S N -1.245 114.725 115.700 0.450 0.000 2.447 186 S HA 0.031 4.502 4.470 0.002 0.000 0.233 186 S C 1.835 176.629 174.600 0.323 0.000 1.006 186 S CA 1.013 59.476 58.200 0.439 0.000 0.957 186 S CB -1.687 61.788 63.200 0.460 0.000 0.773 186 S HN 0.328 nan 8.310 nan 0.000 0.507 187 G N 0.950 109.955 108.800 0.341 0.000 2.153 187 G HA2 -0.231 3.730 3.960 0.002 0.000 0.252 187 G HA3 -0.231 3.730 3.960 0.002 0.000 0.252 187 G C 0.290 175.390 174.900 0.333 0.000 0.994 187 G CA 0.458 45.658 45.100 0.167 0.000 0.698 187 G HN 0.552 nan 8.290 nan 0.000 0.521 188 D N -0.384 120.175 120.400 0.264 0.000 2.379 188 D HA 0.281 4.922 4.640 0.002 0.000 0.208 188 D C 1.370 177.632 176.300 -0.062 0.000 1.065 188 D CA 0.637 54.741 54.000 0.174 0.000 0.848 188 D CB 0.216 41.080 40.800 0.106 0.000 0.949 188 D HN 0.517 nan 8.370 nan 0.000 0.509 189 M N -0.501 118.962 119.600 -0.229 0.000 2.550 189 M HA 0.589 5.070 4.480 0.002 0.000 0.292 189 M C -0.083 175.546 176.300 -1.119 0.000 1.221 189 M CA -0.680 54.225 55.300 -0.658 0.000 0.873 189 M CB 3.251 35.569 32.600 -0.470 0.000 1.727 189 M HN -0.069 nan 8.290 nan 0.000 0.459 190 G N 0.553 108.417 108.800 -1.561 0.000 2.340 190 G HA2 0.232 4.193 3.960 0.002 0.000 0.299 190 G HA3 0.232 4.193 3.960 0.002 0.000 0.299 190 G C -2.136 172.435 174.900 -0.549 0.000 1.291 190 G CA -0.773 43.554 45.100 -1.288 0.000 0.841 190 G HN 0.706 nan 8.290 nan 0.000 0.500 191 E N -0.098 119.883 120.200 -0.365 0.000 2.316 191 E HA 0.353 4.704 4.350 0.002 0.000 0.275 191 E C -1.092 175.582 176.600 0.123 0.000 1.029 191 E CA -0.184 55.969 56.400 -0.412 0.000 0.871 191 E CB 0.906 29.994 29.700 -1.020 0.000 1.022 191 E HN 0.286 nan 8.360 nan 0.000 0.418 192 D N 6.239 126.745 120.400 0.176 0.000 2.517 192 D HA 0.276 4.917 4.640 0.002 0.000 0.301 192 D C -2.442 173.938 176.300 0.135 0.000 1.202 192 D CA -2.005 52.154 54.000 0.265 0.000 0.910 192 D CB 0.672 41.748 40.800 0.461 0.000 1.021 192 D HN 0.240 nan 8.370 nan 0.000 0.499 193 P HA 0.163 nan 4.420 nan 0.000 0.271 193 P C -0.467 176.859 177.300 0.044 0.000 1.216 193 P CA -0.329 62.796 63.100 0.041 0.000 0.776 193 P CB 0.744 32.454 31.700 0.017 0.000 0.881 194 Q N 1.493 121.321 119.800 0.047 0.000 2.257 194 Q HA 0.530 4.870 4.340 0.002 0.000 0.255 194 Q C 1.018 177.037 176.000 0.033 0.000 0.920 194 Q CA 0.218 56.045 55.803 0.040 0.000 0.927 194 Q CB 1.406 30.172 28.738 0.047 0.000 1.229 194 Q HN 0.866 nan 8.270 nan 0.000 0.433 195 G N 2.203 111.015 108.800 0.021 0.000 2.542 195 G HA2 -0.259 3.702 3.960 0.002 0.000 0.235 195 G HA3 -0.259 3.702 3.960 0.002 0.000 0.235 195 G C -0.312 174.600 174.900 0.020 0.000 1.286 195 G CA -0.668 44.446 45.100 0.023 0.000 0.904 195 G HN 0.573 nan 8.290 nan 0.000 0.577 196 I N 3.103 123.699 120.570 0.044 0.000 2.471 196 I HA 0.282 4.453 4.170 0.002 0.000 0.286 196 I C -1.631 174.545 176.117 0.100 0.000 1.079 196 I CA -1.427 59.915 61.300 0.070 0.000 1.398 196 I CB 1.044 39.120 38.000 0.127 0.000 1.403 196 I HN 0.242 nan 8.210 nan 0.000 0.530 197 P HA 0.183 nan 4.420 nan 0.000 0.276 197 P C -0.522 176.899 177.300 0.201 0.000 1.230 197 P CA -0.178 62.993 63.100 0.118 0.000 0.776 197 P CB 0.593 32.335 31.700 0.070 0.000 0.888 198 N N 0.644 119.423 118.700 0.132 0.000 2.405 198 N HA -0.011 4.730 4.740 0.002 0.000 0.175 198 N C 0.013 175.605 175.510 0.138 0.000 1.051 198 N CA 0.246 53.375 53.050 0.132 0.000 0.899 198 N CB -0.170 38.358 38.487 0.068 0.000 1.000 198 N HN 0.452 nan 8.380 nan 0.000 0.451 199 N N 0.363 119.133 118.700 0.117 0.000 2.508 199 N HA 0.139 4.880 4.740 0.002 0.000 0.285 199 N C 0.572 176.147 175.510 0.109 0.000 1.144 199 N CA -0.592 52.527 53.050 0.116 0.000 0.978 199 N CB 1.502 40.053 38.487 0.106 0.000 1.180 199 N HN -0.059 nan 8.380 nan 0.000 0.484 200 L N 1.853 123.130 121.223 0.090 0.000 1.956 200 L HA -0.170 4.171 4.340 0.002 0.000 0.216 200 L C 2.015 178.874 176.870 -0.019 0.000 1.073 200 L CA 1.880 56.727 54.840 0.012 0.000 0.762 200 L CB -0.623 41.440 42.059 0.005 0.000 0.889 200 L HN 0.752 nan 8.230 nan 0.000 0.433 201 M N -0.098 119.488 119.600 -0.023 0.000 2.082 201 M HA -0.128 4.353 4.480 0.002 0.000 0.258 201 M C -0.761 175.484 176.300 -0.092 0.000 1.071 201 M CA 2.491 57.747 55.300 -0.073 0.000 1.103 201 M CB -1.369 31.230 32.600 -0.002 0.000 1.307 201 M HN 0.185 nan 8.290 nan 0.000 0.409 202 P HA -0.215 nan 4.420 nan 0.000 0.216 202 P C 1.351 178.611 177.300 -0.067 0.000 1.150 202 P CA 1.550 64.632 63.100 -0.030 0.000 0.837 202 P CB -0.573 31.118 31.700 -0.015 0.000 0.786 203 Y N 0.731 120.964 120.300 -0.112 0.000 2.145 203 Y HA -0.171 4.380 4.550 0.002 0.000 0.286 203 Y C 2.444 178.231 175.900 -0.188 0.000 1.145 203 Y CA 1.097 59.127 58.100 -0.116 0.000 1.148 203 Y CB -1.212 37.190 38.460 -0.096 0.000 0.981 203 Y HN -0.217 nan 8.280 nan 0.000 0.507 204 I N -0.233 120.294 120.570 -0.071 0.000 2.163 204 I HA -0.383 3.788 4.170 0.002 0.000 0.243 204 I C 2.644 178.436 176.117 -0.541 0.000 1.085 204 I CA 1.421 62.518 61.300 -0.339 0.000 1.347 204 I CB -0.765 36.914 38.000 -0.535 0.000 1.044 204 I HN 0.298 nan 8.210 nan 0.000 0.408 205 A N 0.015 122.485 122.820 -0.583 0.000 1.940 205 A HA -0.282 4.039 4.320 0.002 0.000 0.219 205 A C 2.217 179.771 177.584 -0.049 0.000 1.176 205 A CA 1.739 53.613 52.037 -0.271 0.000 0.631 205 A CB -0.629 18.390 19.000 0.031 0.000 0.814 205 A HN 0.538 nan 8.150 nan 0.000 0.446 206 Q N -0.748 118.956 119.800 -0.159 0.000 2.172 206 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 206 Q C 2.070 177.982 176.000 -0.147 0.000 0.964 206 Q CA 1.291 56.993 55.803 -0.169 0.000 0.855 206 Q CB -0.236 28.332 28.738 -0.283 0.000 0.918 206 Q HN 0.515 nan 8.270 nan 0.000 0.444 207 V N 0.905 120.718 119.914 -0.167 0.000 2.379 207 V HA -0.216 3.904 4.120 0.002 0.000 0.245 207 V C 2.267 178.354 176.094 -0.012 0.000 1.044 207 V CA 1.724 63.977 62.300 -0.080 0.000 1.036 207 V CB -0.780 31.028 31.823 -0.026 0.000 0.664 207 V HN 0.361 nan 8.190 nan 0.000 0.453 208 A N -0.614 122.208 122.820 0.003 0.000 1.902 208 A HA -0.182 4.139 4.320 0.002 0.000 0.217 208 A C 2.346 180.078 177.584 0.246 0.000 1.181 208 A CA 2.004 54.095 52.037 0.090 0.000 0.623 208 A CB -0.729 18.379 19.000 0.180 0.000 0.818 208 A HN 0.329 nan 8.150 nan 0.000 0.443 209 V N -0.721 119.380 119.914 0.313 0.000 3.305 209 V HA 0.206 4.327 4.120 0.002 0.000 0.269 209 V C 1.658 177.817 176.094 0.107 0.000 1.157 209 V CA 1.631 64.086 62.300 0.259 0.000 1.157 209 V CB -0.499 31.401 31.823 0.128 0.000 0.772 209 V HN 1.251 nan 8.190 nan 0.000 0.498 210 G N -0.211 108.628 108.800 0.065 0.000 2.175 210 G HA2 -0.310 3.651 3.960 0.002 0.000 0.244 210 G HA3 -0.310 3.651 3.960 0.002 0.000 0.244 210 G C 1.150 176.043 174.900 -0.011 0.000 0.982 210 G CA 0.502 45.616 45.100 0.024 0.000 0.641 210 G HN 0.405 nan 8.290 nan 0.000 0.527 211 R N 0.143 120.623 120.500 -0.035 0.000 2.119 211 R HA 0.094 4.435 4.340 0.002 0.000 0.222 211 R C 1.012 177.267 176.300 -0.075 0.000 1.088 211 R CA 0.868 56.930 56.100 -0.062 0.000 0.984 211 R CB 0.017 30.262 30.300 -0.091 0.000 0.884 211 R HN 0.474 nan 8.270 nan 0.000 0.447 212 R N -0.431 120.013 120.500 -0.093 0.000 2.803 212 R HA 0.103 4.444 4.340 0.002 0.000 0.276 212 R C -0.176 176.116 176.300 -0.014 0.000 0.978 212 R CA -0.658 55.393 56.100 -0.082 0.000 0.939 212 R CB 1.429 31.598 30.300 -0.218 0.000 1.179 212 R HN -0.077 nan 8.270 nan 0.000 0.472 213 D N 0.524 120.941 120.400 0.028 0.000 2.075 213 D HA -0.081 4.560 4.640 0.002 0.000 0.196 213 D C 0.074 176.416 176.300 0.071 0.000 0.985 213 D CA 1.497 55.520 54.000 0.038 0.000 0.834 213 D CB 0.346 41.164 40.800 0.030 0.000 0.987 213 D HN 0.279 nan 8.370 nan 0.000 0.452 214 S N -1.417 114.372 115.700 0.149 0.000 2.569 214 S HA 0.505 4.976 4.470 0.002 0.000 0.280 214 S C -1.473 173.311 174.600 0.305 0.000 1.111 214 S CA -0.975 57.352 58.200 0.212 0.000 0.887 214 S CB 0.943 64.299 63.200 0.259 0.000 1.095 214 S HN 0.215 nan 8.310 nan 0.000 0.476 215 L N 3.989 125.319 121.223 0.178 0.000 2.305 215 L HA 0.812 5.153 4.340 0.002 0.000 0.281 215 L C 0.028 176.640 176.870 -0.430 0.000 1.085 215 L CA 0.018 54.849 54.840 -0.015 0.000 0.813 215 L CB 0.800 42.798 42.059 -0.102 0.000 1.157 215 L HN 0.737 nan 8.230 nan 0.000 0.436 216 A N 6.845 129.257 122.820 -0.680 0.000 2.269 216 A HA 0.520 4.841 4.320 0.002 0.000 0.302 216 A C -0.185 176.790 177.584 -1.015 0.000 1.266 216 A CA -0.448 51.026 52.037 -0.937 0.000 0.894 216 A CB -0.257 18.488 19.000 -0.425 0.000 1.147 216 A HN 0.751 nan 8.150 nan 0.000 0.537 217 I N 3.366 123.467 120.570 -0.782 0.000 2.301 217 I HA 0.147 4.318 4.170 0.002 0.000 0.292 217 I C -0.747 175.228 176.117 -0.235 0.000 1.046 217 I CA -0.301 60.659 61.300 -0.567 0.000 1.282 217 I CB 0.591 38.304 38.000 -0.479 0.000 1.409 217 I HN 0.510 nan 8.210 nan 0.000 0.484 218 F N 5.417 125.360 119.950 -0.012 0.000 2.600 218 F HA 0.423 4.951 4.527 0.001 0.000 0.345 218 F C 1.139 177.045 175.800 0.178 0.000 1.271 218 F CA -0.702 57.338 58.000 0.067 0.000 1.138 218 F CB -0.692 38.346 39.000 0.063 0.000 1.449 218 F HN 0.630 nan 8.300 nan 0.000 0.645 219 G N 3.144 112.128 108.800 0.306 0.000 2.907 219 G HA2 -0.123 3.838 3.960 0.002 0.000 0.686 219 G HA3 -0.123 3.838 3.960 0.002 0.000 0.686 219 G C -0.169 174.823 174.900 0.154 0.000 1.115 219 G CA -0.554 44.615 45.100 0.116 0.000 0.760 219 G HN 0.754 nan 8.290 nan 0.000 0.620 220 N N 0.091 118.783 118.700 -0.014 0.000 2.184 220 N HA 0.153 4.894 4.740 0.002 0.000 0.234 220 N C 0.437 175.862 175.510 -0.142 0.000 1.282 220 N CA 0.674 53.662 53.050 -0.104 0.000 0.877 220 N CB 0.715 38.890 38.487 -0.521 0.000 1.184 220 N HN 0.635 nan 8.380 nan 0.000 0.510 221 D N -0.950 119.335 120.400 -0.190 0.000 2.571 221 D HA 0.102 4.743 4.640 0.002 0.000 0.239 221 D C -0.425 175.775 176.300 -0.166 0.000 1.267 221 D CA -0.540 53.357 54.000 -0.172 0.000 0.823 221 D CB -0.622 40.078 40.800 -0.166 0.000 1.056 221 D HN 0.025 nan 8.370 nan 0.000 0.494 222 Y N 1.277 121.595 120.300 0.031 0.000 2.281 222 Y HA 0.322 4.873 4.550 0.002 0.000 0.337 222 Y C -1.475 174.449 175.900 0.040 0.000 1.304 222 Y CA -1.987 56.141 58.100 0.046 0.000 1.465 222 Y CB 0.393 38.891 38.460 0.064 0.000 1.350 222 Y HN -0.126 nan 8.280 nan 0.000 0.575 223 P HA 0.103 nan 4.420 nan 0.000 0.214 223 P C -0.760 176.627 177.300 0.145 0.000 1.826 223 P CA -0.070 63.123 63.100 0.156 0.000 0.977 223 P CB -0.444 31.337 31.700 0.134 0.000 1.930 224 T N -3.627 111.014 114.554 0.145 0.000 2.910 224 T HA 0.251 4.602 4.350 0.002 0.000 0.287 224 T C 1.252 176.002 174.700 0.083 0.000 1.050 224 T CA -0.751 61.419 62.100 0.115 0.000 1.011 224 T CB 2.098 71.037 68.868 0.117 0.000 1.195 224 T HN 0.139 nan 8.240 nan 0.000 0.540 225 E N 0.714 120.951 120.200 0.062 0.000 2.070 225 E HA -0.269 4.082 4.350 0.002 0.000 0.197 225 E C 1.024 177.646 176.600 0.037 0.000 1.004 225 E CA 2.266 58.691 56.400 0.040 0.000 0.805 225 E CB -0.327 29.387 29.700 0.023 0.000 0.744 225 E HN 0.803 nan 8.360 nan 0.000 0.451 226 D N -1.657 118.769 120.400 0.043 0.000 2.349 226 D HA 0.141 4.782 4.640 0.002 0.000 0.214 226 D C 1.266 177.594 176.300 0.046 0.000 1.063 226 D CA 0.657 54.681 54.000 0.039 0.000 0.847 226 D CB 0.611 41.434 40.800 0.040 0.000 0.933 226 D HN 0.440 nan 8.370 nan 0.000 0.513 227 G N 0.039 108.884 108.800 0.075 0.000 2.225 227 G HA2 -0.282 3.679 3.960 0.002 0.000 0.254 227 G HA3 -0.282 3.679 3.960 0.002 0.000 0.254 227 G C 0.562 175.583 174.900 0.202 0.000 0.988 227 G CA 0.671 45.829 45.100 0.096 0.000 0.625 227 G HN 0.847 nan 8.290 nan 0.000 0.527 228 T N -0.838 113.834 114.554 0.196 0.000 2.927 228 T HA 0.676 5.027 4.350 0.002 0.000 0.281 228 T C 0.995 175.802 174.700 0.179 0.000 0.998 228 T CA 0.361 62.612 62.100 0.251 0.000 1.019 228 T CB 1.840 70.811 68.868 0.172 0.000 1.061 228 T HN 1.519 nan 8.240 nan 0.000 0.518 229 G N 0.083 108.950 108.800 0.112 0.000 2.491 229 G HA2 0.475 4.436 3.960 0.002 0.000 0.238 229 G HA3 0.475 4.436 3.960 0.002 0.000 0.238 229 G C -0.728 174.151 174.900 -0.035 0.000 1.277 229 G CA -0.528 44.503 45.100 -0.115 0.000 0.851 229 G HN 0.797 nan 8.290 nan 0.000 0.573 230 V N 3.750 123.616 119.914 -0.079 0.000 2.540 230 V HA 0.684 4.805 4.120 0.002 0.000 0.302 230 V C -0.116 175.892 176.094 -0.143 0.000 1.035 230 V CA -0.821 61.467 62.300 -0.021 0.000 0.873 230 V CB 1.662 33.517 31.823 0.054 0.000 0.992 230 V HN 0.823 nan 8.190 nan 0.000 0.428 231 R N 1.688 122.107 120.500 -0.134 0.000 2.831 231 R HA 0.442 4.783 4.340 0.002 0.000 0.266 231 R C -1.449 174.656 176.300 -0.326 0.000 1.051 231 R CA -0.897 54.953 56.100 -0.416 0.000 0.943 231 R CB 1.636 31.515 30.300 -0.702 0.000 1.228 231 R HN 0.680 nan 8.270 nan 0.000 0.467 232 D N 1.392 121.629 120.400 -0.272 0.000 2.467 232 D HA 0.206 4.847 4.640 0.002 0.000 0.220 232 D C -0.868 175.322 176.300 -0.184 0.000 1.103 232 D CA -0.274 53.674 54.000 -0.088 0.000 0.886 232 D CB -0.020 40.837 40.800 0.095 0.000 1.025 232 D HN 0.205 nan 8.370 nan 0.000 0.514 233 Y N 2.758 123.125 120.300 0.111 0.000 2.335 233 Y HA 0.335 4.886 4.550 0.001 0.000 0.331 233 Y C 0.698 176.676 175.900 0.130 0.000 1.094 233 Y CA -0.531 57.641 58.100 0.121 0.000 1.253 233 Y CB 1.086 39.593 38.460 0.078 0.000 1.203 233 Y HN 0.296 nan 8.280 nan 0.000 0.508 234 I N 3.170 123.905 120.570 0.274 0.000 2.582 234 I HA 0.294 4.465 4.170 0.002 0.000 0.292 234 I C -0.717 175.532 176.117 0.220 0.000 1.066 234 I CA -0.901 60.543 61.300 0.240 0.000 1.053 234 I CB 1.130 39.279 38.000 0.249 0.000 1.241 234 I HN 0.623 nan 8.210 nan 0.000 0.421 235 H N 6.315 125.455 119.070 0.116 0.000 2.886 235 H HA 0.039 4.596 4.556 0.002 0.000 0.329 235 H C 0.826 176.148 175.328 -0.009 0.000 1.044 235 H CA 0.821 56.907 56.048 0.064 0.000 1.456 235 H CB 2.019 31.808 29.762 0.046 0.000 1.464 235 H HN 0.686 nan 8.280 nan 0.000 0.573 236 V N 6.262 126.105 119.914 -0.118 0.000 2.453 236 V HA -0.286 3.835 4.120 0.002 0.000 0.252 236 V C 2.131 178.201 176.094 -0.041 0.000 1.068 236 V CA 1.789 63.925 62.300 -0.273 0.000 1.070 236 V CB -0.332 31.004 31.823 -0.811 0.000 0.664 236 V HN 0.703 nan 8.190 nan 0.000 0.461 237 M N -0.994 118.799 119.600 0.322 0.000 2.175 237 M HA -0.085 4.396 4.480 0.002 0.000 0.264 237 M C 1.923 178.307 176.300 0.140 0.000 1.063 237 M CA 1.560 56.961 55.300 0.168 0.000 1.119 237 M CB -1.318 31.307 32.600 0.042 0.000 1.377 237 M HN 0.378 nan 8.290 nan 0.000 0.415 238 D N 0.339 120.849 120.400 0.183 0.000 2.144 238 D HA -0.093 4.548 4.640 0.002 0.000 0.200 238 D C 2.071 178.603 176.300 0.386 0.000 0.978 238 D CA 0.821 54.992 54.000 0.285 0.000 0.833 238 D CB -0.052 40.919 40.800 0.286 0.000 0.961 238 D HN 0.155 nan 8.370 nan 0.000 0.470 239 L N 1.208 122.555 121.223 0.207 0.000 2.017 239 L HA -0.092 4.249 4.340 0.002 0.000 0.208 239 L C 2.310 179.254 176.870 0.124 0.000 1.073 239 L CA 1.456 56.341 54.840 0.075 0.000 0.745 239 L CB -1.034 40.958 42.059 -0.111 0.000 0.894 239 L HN -0.071 nan 8.230 nan 0.000 0.432 240 A N -0.694 122.157 122.820 0.051 0.000 1.859 240 A HA -0.287 4.034 4.320 0.002 0.000 0.217 240 A C 2.055 179.717 177.584 0.131 0.000 1.198 240 A CA 2.173 54.243 52.037 0.054 0.000 0.629 240 A CB -0.999 18.033 19.000 0.054 0.000 0.830 240 A HN 0.474 nan 8.150 nan 0.000 0.446 241 D N -0.574 119.923 120.400 0.162 0.000 2.133 241 D HA -0.098 4.543 4.640 0.002 0.000 0.195 241 D C 2.057 178.436 176.300 0.132 0.000 0.997 241 D CA 1.544 55.657 54.000 0.188 0.000 0.840 241 D CB -0.745 40.217 40.800 0.270 0.000 0.947 241 D HN 0.459 nan 8.370 nan 0.000 0.452 242 G N -0.677 108.121 108.800 -0.004 0.000 2.432 242 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 242 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 242 G C 1.312 175.955 174.900 -0.429 0.000 1.135 242 G CA 0.795 45.467 45.100 -0.713 0.000 0.767 242 G HN 0.354 nan 8.290 nan 0.000 0.550 243 H N -0.568 118.365 119.070 -0.229 0.000 2.428 243 H HA 0.076 4.633 4.556 0.002 0.000 0.296 243 H C 2.704 177.970 175.328 -0.103 0.000 1.062 243 H CA 0.933 56.897 56.048 -0.139 0.000 1.350 243 H CB 0.017 29.769 29.762 -0.017 0.000 1.403 243 H HN 0.205 nan 8.280 nan 0.000 0.533 244 V N -0.213 119.740 119.914 0.065 0.000 2.295 244 V HA -0.230 3.891 4.120 0.002 0.000 0.246 244 V C 2.318 178.412 176.094 0.000 0.000 1.049 244 V CA 1.568 63.891 62.300 0.039 0.000 1.024 244 V CB -0.564 31.313 31.823 0.091 0.000 0.648 244 V HN 0.254 nan 8.190 nan 0.000 0.447 245 V N 0.342 120.247 119.914 -0.016 0.000 2.261 245 V HA -0.257 3.864 4.120 0.002 0.000 0.246 245 V C 2.750 178.788 176.094 -0.094 0.000 1.047 245 V CA 2.010 64.292 62.300 -0.030 0.000 1.015 245 V CB -1.302 30.510 31.823 -0.018 0.000 0.642 245 V HN 0.548 nan 8.190 nan 0.000 0.446 246 A N -0.102 122.610 122.820 -0.181 0.000 1.873 246 A HA -0.348 3.973 4.320 0.002 0.000 0.218 246 A C 2.340 179.858 177.584 -0.109 0.000 1.193 246 A CA 2.781 54.701 52.037 -0.195 0.000 0.629 246 A CB -0.653 18.196 19.000 -0.252 0.000 0.826 246 A HN 0.535 nan 8.150 nan 0.000 0.447 247 M N -0.561 118.981 119.600 -0.097 0.000 2.080 247 M HA -0.230 4.251 4.480 0.002 0.000 0.260 247 M C 1.959 178.219 176.300 -0.067 0.000 1.068 247 M CA 2.428 57.677 55.300 -0.084 0.000 1.109 247 M CB -0.391 32.138 32.600 -0.117 0.000 1.342 247 M HN 0.580 nan 8.290 nan 0.000 0.405 248 E N 0.155 120.328 120.200 -0.046 0.000 2.072 248 E HA -0.189 4.162 4.350 0.002 0.000 0.191 248 E C 1.964 178.561 176.600 -0.004 0.000 0.985 248 E CA 1.385 57.787 56.400 0.004 0.000 0.801 248 E CB -0.050 29.684 29.700 0.057 0.000 0.750 248 E HN 0.608 nan 8.360 nan 0.000 0.452 249 K N 0.397 120.781 120.400 -0.027 0.000 2.167 249 K HA 0.005 4.326 4.320 0.002 0.000 0.203 249 K C 1.998 178.565 176.600 -0.055 0.000 1.052 249 K CA 0.657 56.923 56.287 -0.036 0.000 0.956 249 K CB 0.131 32.601 32.500 -0.051 0.000 0.735 249 K HN 0.103 nan 8.250 nan 0.000 0.451 250 L N 0.883 122.066 121.223 -0.067 0.000 2.529 250 L HA 0.159 4.500 4.340 0.002 0.000 0.223 250 L C 0.825 177.690 176.870 -0.009 0.000 1.113 250 L CA -0.534 54.255 54.840 -0.085 0.000 0.861 250 L CB -0.134 41.879 42.059 -0.077 0.000 1.012 250 L HN -0.007 nan 8.230 nan 0.000 0.461 251 A N 1.283 124.099 122.820 -0.006 0.000 2.567 251 A HA 0.026 4.347 4.320 0.002 0.000 0.240 251 A C 0.869 178.459 177.584 0.010 0.000 1.053 251 A CA 0.319 52.356 52.037 0.001 0.000 0.755 251 A CB -0.180 18.813 19.000 -0.012 0.000 0.978 251 A HN 0.656 nan 8.150 nan 0.000 0.507 252 N N -0.012 118.696 118.700 0.012 0.000 2.936 252 N HA -0.152 4.589 4.740 0.002 0.000 0.236 252 N C -0.303 175.236 175.510 0.049 0.000 0.930 252 N CA 1.671 54.731 53.050 0.017 0.000 0.966 252 N CB -1.078 37.409 38.487 0.000 0.000 1.090 252 N HN 0.811 nan 8.380 nan 0.000 0.592 253 K N 1.660 122.109 120.400 0.081 0.000 2.244 253 K HA 0.270 4.591 4.320 0.002 0.000 0.263 253 K C -2.412 174.343 176.600 0.259 0.000 1.103 253 K CA -1.531 54.826 56.287 0.115 0.000 0.966 253 K CB 0.941 33.451 32.500 0.015 0.000 1.429 253 K HN -0.055 nan 8.250 nan 0.000 0.434 254 P HA 0.026 nan 4.420 nan 0.000 0.267 254 P C 0.070 177.470 177.300 0.167 0.000 1.200 254 P CA 0.272 63.473 63.100 0.168 0.000 0.772 254 P CB 0.885 32.650 31.700 0.107 0.000 0.855 255 G N 0.123 108.926 108.800 0.004 0.000 0.000 255 G HA2 0.095 4.056 3.960 0.002 0.000 0.000 255 G HA3 0.095 4.056 3.960 0.002 0.000 0.000 255 G C -1.747 172.820 174.900 -0.554 0.000 0.000 255 G CA -0.794 44.173 45.100 -0.222 0.000 0.000 255 G HN 0.377 nan 8.290 nan 0.000 0.000 256 V N 2.595 122.212 119.914 -0.495 0.000 2.275 256 V HA 0.416 4.537 4.120 0.002 0.000 0.272 256 V C -0.501 175.363 176.094 -0.383 0.000 1.028 256 V CA -0.830 61.251 62.300 -0.365 0.000 0.810 256 V CB 0.772 32.497 31.823 -0.163 0.000 1.043 256 V HN 0.657 nan 8.190 nan 0.000 0.453 257 H N 5.616 124.685 119.070 -0.002 0.000 2.640 257 H HA 0.483 5.040 4.556 0.001 0.000 0.297 257 H C -0.253 174.942 175.328 -0.221 0.000 1.073 257 H CA -0.417 55.561 56.048 -0.116 0.000 1.305 257 H CB 1.249 31.055 29.762 0.075 0.000 1.404 257 H HN 0.451 nan 8.280 nan 0.000 0.459 258 I N 4.269 124.655 120.570 -0.307 0.000 2.336 258 I HA 0.223 4.394 4.170 0.002 0.000 0.292 258 I C -0.757 175.116 176.117 -0.407 0.000 0.991 258 I CA -0.555 60.608 61.300 -0.228 0.000 1.227 258 I CB 0.672 38.596 38.000 -0.125 0.000 1.366 258 I HN 0.367 nan 8.210 nan 0.000 0.466 259 Y N 3.890 124.243 120.300 0.089 0.000 2.470 259 Y HA 0.338 4.889 4.550 0.001 0.000 0.341 259 Y C -0.003 175.989 175.900 0.153 0.000 1.021 259 Y CA -1.049 57.110 58.100 0.098 0.000 1.025 259 Y CB 1.558 40.036 38.460 0.030 0.000 1.266 259 Y HN 0.459 nan 8.280 nan 0.000 0.448 260 N N 3.136 122.064 118.700 0.381 0.000 2.514 260 N HA 0.380 5.121 4.740 0.002 0.000 0.277 260 N C -1.140 174.593 175.510 0.370 0.000 1.126 260 N CA -0.131 53.190 53.050 0.452 0.000 0.978 260 N CB 0.976 39.676 38.487 0.356 0.000 1.106 260 N HN 0.564 nan 8.380 nan 0.000 0.461 261 L N 1.818 123.306 121.223 0.442 0.000 2.301 261 L HA 0.628 4.969 4.340 0.002 0.000 0.278 261 L C 0.768 177.881 176.870 0.406 0.000 1.022 261 L CA -0.550 54.468 54.840 0.296 0.000 0.854 261 L CB 1.151 43.241 42.059 0.051 0.000 1.226 261 L HN 0.526 nan 8.230 nan 0.000 0.429 262 G N 0.740 109.724 108.800 0.307 0.000 2.645 262 G HA2 0.519 4.480 3.960 0.002 0.000 0.292 262 G HA3 0.519 4.480 3.960 0.002 0.000 0.292 262 G C 0.061 175.034 174.900 0.122 0.000 1.415 262 G CA 0.155 45.341 45.100 0.144 0.000 0.785 262 G HN 0.384 nan 8.290 nan 0.000 0.483 263 A N -1.461 121.389 122.820 0.049 0.000 2.072 263 A HA 0.468 4.789 4.320 0.002 0.000 0.216 263 A C 1.984 179.541 177.584 -0.044 0.000 1.156 263 A CA 1.618 53.653 52.037 -0.002 0.000 0.701 263 A CB -0.616 18.392 19.000 0.012 0.000 0.816 263 A HN 2.702 nan 8.150 nan 0.000 0.458 264 G N -1.927 106.847 108.800 -0.042 0.000 2.136 264 G HA2 -0.041 3.920 3.960 0.002 0.000 0.242 264 G HA3 -0.041 3.920 3.960 0.002 0.000 0.242 264 G C 0.055 174.933 174.900 -0.036 0.000 0.989 264 G CA 0.428 45.541 45.100 0.022 0.000 0.682 264 G HN 1.532 nan 8.290 nan 0.000 0.522 265 V N -0.743 119.064 119.914 -0.179 0.000 3.087 265 V HA 0.898 5.019 4.120 0.002 0.000 0.306 265 V C 0.404 176.203 176.094 -0.491 0.000 1.187 265 V CA 0.209 62.206 62.300 -0.505 0.000 0.999 265 V CB 2.191 33.821 31.823 -0.321 0.000 1.049 265 V HN 1.214 nan 8.190 nan 0.000 0.431 266 G N 2.733 111.033 108.800 -0.833 0.000 2.389 266 G HA2 0.658 4.619 3.960 0.002 0.000 0.328 266 G HA3 0.658 4.619 3.960 0.002 0.000 0.328 266 G C -1.057 173.718 174.900 -0.209 0.000 1.133 266 G CA -0.607 44.256 45.100 -0.395 0.000 0.891 266 G HN 0.798 nan 8.290 nan 0.000 0.485 267 N N -0.398 118.306 118.700 0.006 0.000 2.249 267 N HA 0.508 5.249 4.740 0.002 0.000 0.296 267 N C 0.031 175.611 175.510 0.116 0.000 1.051 267 N CA -0.657 52.430 53.050 0.063 0.000 0.815 267 N CB 2.247 40.807 38.487 0.122 0.000 1.487 267 N HN 0.636 nan 8.380 nan 0.000 0.475 268 S N 0.126 115.850 115.700 0.040 0.000 2.681 268 S HA 0.264 4.735 4.470 0.002 0.000 0.270 268 S C 1.232 175.838 174.600 0.009 0.000 1.209 268 S CA -0.747 57.476 58.200 0.039 0.000 0.988 268 S CB 0.878 64.092 63.200 0.023 0.000 1.006 268 S HN 0.223 nan 8.310 nan 0.000 0.558 269 V N 1.210 121.121 119.914 -0.004 0.000 2.332 269 V HA -0.161 3.960 4.120 0.002 0.000 0.248 269 V C 2.379 178.375 176.094 -0.164 0.000 1.055 269 V CA 1.917 64.165 62.300 -0.086 0.000 1.038 269 V CB -1.185 30.579 31.823 -0.099 0.000 0.651 269 V HN 0.777 nan 8.190 nan 0.000 0.450 270 L N -0.356 120.785 121.223 -0.137 0.000 2.093 270 L HA -0.157 4.184 4.340 0.002 0.000 0.208 270 L C 2.387 179.183 176.870 -0.124 0.000 1.085 270 L CA 1.363 56.093 54.840 -0.184 0.000 0.755 270 L CB -0.752 41.247 42.059 -0.100 0.000 0.904 270 L HN 0.339 nan 8.230 nan 0.000 0.435 271 D N -0.123 120.228 120.400 -0.081 0.000 2.123 271 D HA -0.162 4.479 4.640 0.002 0.000 0.196 271 D C 2.318 178.564 176.300 -0.089 0.000 0.992 271 D CA 1.256 55.216 54.000 -0.067 0.000 0.833 271 D CB -0.202 40.569 40.800 -0.048 0.000 0.954 271 D HN 0.132 nan 8.370 nan 0.000 0.455 272 V N 0.747 120.577 119.914 -0.139 0.000 2.358 272 V HA -0.183 3.938 4.120 0.002 0.000 0.246 272 V C 2.688 178.726 176.094 -0.093 0.000 1.047 272 V CA 0.887 63.080 62.300 -0.178 0.000 1.035 272 V CB -0.421 31.188 31.823 -0.357 0.000 0.658 272 V HN 0.046 nan 8.190 nan 0.000 0.452 273 V N 0.736 120.572 119.914 -0.130 0.000 2.295 273 V HA -0.307 3.814 4.120 0.002 0.000 0.246 273 V C 2.122 178.213 176.094 -0.006 0.000 1.049 273 V CA 2.576 64.819 62.300 -0.096 0.000 1.024 273 V CB -0.938 30.739 31.823 -0.242 0.000 0.648 273 V HN 0.649 nan 8.190 nan 0.000 0.447 274 N N 0.027 118.706 118.700 -0.035 0.000 2.188 274 N HA -0.125 4.616 4.740 0.002 0.000 0.184 274 N C 1.901 177.403 175.510 -0.014 0.000 1.018 274 N CA 1.115 54.159 53.050 -0.010 0.000 0.858 274 N CB -0.259 38.216 38.487 -0.019 0.000 0.989 274 N HN 0.490 nan 8.380 nan 0.000 0.426 275 A N 0.560 123.370 122.820 -0.018 0.000 1.930 275 A HA -0.118 4.203 4.320 0.002 0.000 0.217 275 A C 1.879 179.439 177.584 -0.041 0.000 1.175 275 A CA 0.939 52.958 52.037 -0.030 0.000 0.627 275 A CB -0.683 18.299 19.000 -0.030 0.000 0.815 275 A HN 0.305 nan 8.150 nan 0.000 0.443 276 F N 0.692 120.580 119.950 -0.104 0.000 2.163 276 F HA -0.087 4.441 4.527 0.001 0.000 0.297 276 F C 2.699 178.389 175.800 -0.182 0.000 1.094 276 F CA 1.646 59.572 58.000 -0.122 0.000 1.290 276 F CB -0.141 38.794 39.000 -0.109 0.000 1.017 276 F HN 0.188 nan 8.300 nan 0.000 0.483 277 S N 0.065 115.781 115.700 0.027 0.000 2.370 277 S HA -0.281 4.190 4.470 0.002 0.000 0.226 277 S C 2.053 176.561 174.600 -0.153 0.000 1.033 277 S CA 1.665 59.832 58.200 -0.056 0.000 1.011 277 S CB -0.391 62.805 63.200 -0.008 0.000 0.852 277 S HN 0.351 nan 8.310 nan 0.000 0.457 278 K N 1.155 121.477 120.400 -0.131 0.000 2.026 278 K HA -0.060 4.260 4.320 0.002 0.000 0.208 278 K C 2.189 178.665 176.600 -0.205 0.000 1.048 278 K CA 1.244 57.449 56.287 -0.136 0.000 0.929 278 K CB -0.343 32.100 32.500 -0.094 0.000 0.713 278 K HN 0.299 nan 8.250 nan 0.000 0.439 279 A N 0.719 123.358 122.820 -0.301 0.000 1.930 279 A HA -0.149 4.172 4.320 0.002 0.000 0.217 279 A C 2.320 179.594 177.584 -0.517 0.000 1.175 279 A CA 1.487 53.310 52.037 -0.357 0.000 0.627 279 A CB -0.785 17.940 19.000 -0.458 0.000 0.815 279 A HN 0.721 nan 8.150 nan 0.000 0.443 280 C N -2.398 116.415 119.300 -0.812 0.000 2.754 280 C HA 0.549 5.010 4.460 0.002 0.000 0.276 280 C C 1.688 176.371 174.990 -0.512 0.000 1.264 280 C CA -0.103 58.222 59.018 -1.154 0.000 1.700 280 C CB -1.039 25.588 27.740 -1.855 0.000 1.885 280 C HN 1.611 nan 8.230 nan 0.000 0.607 281 G N 1.681 110.299 108.800 -0.303 0.000 2.225 281 G HA2 -0.233 3.728 3.960 0.002 0.000 0.267 281 G HA3 -0.233 3.728 3.960 0.002 0.000 0.267 281 G C -0.160 174.663 174.900 -0.129 0.000 1.024 281 G CA 0.915 45.919 45.100 -0.161 0.000 0.784 281 G HN 1.055 nan 8.290 nan 0.000 0.507 282 K N -1.830 118.479 120.400 -0.152 0.000 2.575 282 K HA 0.660 4.981 4.320 0.002 0.000 0.279 282 K C -3.489 173.063 176.600 -0.080 0.000 0.969 282 K CA -2.222 54.007 56.287 -0.097 0.000 0.868 282 K CB 1.907 34.356 32.500 -0.085 0.000 1.457 282 K HN -0.062 nan 8.250 nan 0.000 0.426 283 P HA 0.105 nan 4.420 nan 0.000 0.281 283 P C -0.345 176.949 177.300 -0.010 0.000 1.252 283 P CA -0.498 62.589 63.100 -0.021 0.000 0.778 283 P CB 0.959 32.645 31.700 -0.023 0.000 0.895 284 V N 4.104 124.037 119.914 0.031 0.000 2.508 284 V HA 0.056 4.177 4.120 0.002 0.000 0.281 284 V C 1.040 177.171 176.094 0.062 0.000 1.041 284 V CA -0.155 62.173 62.300 0.046 0.000 1.016 284 V CB 0.106 31.972 31.823 0.072 0.000 0.984 284 V HN 0.564 nan 8.190 nan 0.000 0.478 285 N N 4.373 123.082 118.700 0.015 0.000 2.518 285 N HA 0.330 5.071 4.740 0.002 0.000 0.266 285 N C -0.877 174.658 175.510 0.041 0.000 1.196 285 N CA 0.074 53.104 53.050 -0.034 0.000 0.947 285 N CB 0.412 38.885 38.487 -0.023 0.000 1.098 285 N HN 0.620 nan 8.380 nan 0.000 0.450 286 Y N -0.338 119.926 120.300 -0.060 0.000 2.656 286 Y HA 0.499 5.050 4.550 0.002 0.000 0.334 286 Y C -1.139 174.674 175.900 -0.146 0.000 1.179 286 Y CA -1.132 56.879 58.100 -0.148 0.000 1.050 286 Y CB 0.920 39.192 38.460 -0.312 0.000 1.308 286 Y HN 0.591 nan 8.280 nan 0.000 0.456 287 H N -0.164 118.856 119.070 -0.082 0.000 2.985 287 H HA 0.553 5.110 4.556 0.002 0.000 0.360 287 H C -2.125 173.022 175.328 -0.303 0.000 1.221 287 H CA -1.471 54.475 56.048 -0.169 0.000 1.121 287 H CB 1.718 31.441 29.762 -0.065 0.000 1.854 287 H HN 0.612 nan 8.280 nan 0.000 0.551 288 F N 0.969 120.992 119.950 0.121 0.000 2.411 288 F HA 0.611 5.139 4.527 0.002 0.000 0.350 288 F C 0.779 176.635 175.800 0.094 0.000 1.114 288 F CA 0.097 58.123 58.000 0.043 0.000 1.135 288 F CB 1.401 40.449 39.000 0.079 0.000 1.120 288 F HN 0.798 nan 8.300 nan 0.000 0.495 289 A N 4.601 127.540 122.820 0.199 0.000 2.347 289 A HA 0.921 5.242 4.320 0.002 0.000 0.301 289 A C -2.710 175.020 177.584 0.243 0.000 1.163 289 A CA -1.944 50.239 52.037 0.243 0.000 0.860 289 A CB 0.935 20.097 19.000 0.269 0.000 1.367 289 A HN 0.443 nan 8.150 nan 0.000 0.461 290 P HA 0.346 nan 4.420 nan 0.000 0.276 290 P C -0.630 176.753 177.300 0.138 0.000 1.252 290 P CA -0.481 62.694 63.100 0.123 0.000 0.802 290 P CB 0.378 32.119 31.700 0.068 0.000 1.035 291 R N 0.819 121.361 120.500 0.069 0.000 2.638 291 R HA 0.026 4.367 4.340 0.002 0.000 0.268 291 R C 0.826 177.148 176.300 0.036 0.000 1.006 291 R CA 0.364 56.524 56.100 0.101 0.000 1.088 291 R CB 0.139 30.454 30.300 0.026 0.000 0.950 291 R HN 0.438 nan 8.270 nan 0.000 0.419 292 R N 2.252 122.766 120.500 0.024 0.000 2.254 292 R HA 0.011 4.352 4.340 0.002 0.000 0.318 292 R C -0.549 175.716 176.300 -0.058 0.000 1.031 292 R CA -0.491 55.479 56.100 -0.217 0.000 0.905 292 R CB 0.820 30.846 30.300 -0.457 0.000 1.050 292 R HN 0.493 nan 8.270 nan 0.000 0.456 293 E N 2.658 122.812 120.200 -0.078 0.000 2.652 293 E HA -0.007 4.344 4.350 0.002 0.000 0.255 293 E C 0.807 177.410 176.600 0.005 0.000 0.952 293 E CA 2.070 58.458 56.400 -0.021 0.000 0.947 293 E CB 0.282 29.965 29.700 -0.028 0.000 0.912 293 E HN 0.809 nan 8.360 nan 0.000 0.489 294 G N 3.877 112.703 108.800 0.043 0.000 2.217 294 G HA2 -0.253 3.708 3.960 0.002 0.000 0.246 294 G HA3 -0.253 3.708 3.960 0.002 0.000 0.246 294 G C -0.280 174.677 174.900 0.095 0.000 0.990 294 G CA 0.045 45.181 45.100 0.060 0.000 0.627 294 G HN 0.628 nan 8.290 nan 0.000 0.522 295 D N 1.003 121.474 120.400 0.117 0.000 2.425 295 D HA 0.463 5.104 4.640 0.002 0.000 0.247 295 D C 1.073 177.455 176.300 0.137 0.000 1.147 295 D CA 0.161 54.246 54.000 0.142 0.000 0.879 295 D CB 0.958 41.858 40.800 0.166 0.000 1.179 295 D HN 0.367 nan 8.370 nan 0.000 0.456 296 L N 4.171 125.475 121.223 0.135 0.000 2.399 296 L HA 0.228 4.569 4.340 0.002 0.000 0.266 296 L C -0.958 175.850 176.870 -0.103 0.000 1.114 296 L CA -1.498 53.416 54.840 0.122 0.000 0.804 296 L CB 0.914 43.130 42.059 0.262 0.000 1.146 296 L HN 0.258 nan 8.230 nan 0.000 0.451 297 P HA -0.031 nan 4.420 nan 0.000 0.215 297 P C -0.272 176.872 177.300 -0.260 0.000 1.157 297 P CA 0.878 63.701 63.100 -0.462 0.000 0.859 297 P CB 0.330 31.983 31.700 -0.079 0.000 0.786 298 A N -1.397 121.396 122.820 -0.045 0.000 2.577 298 A HA 0.650 4.971 4.320 0.002 0.000 0.297 298 A C -1.794 175.802 177.584 0.020 0.000 1.060 298 A CA -0.602 51.421 52.037 -0.023 0.000 0.697 298 A CB 0.541 19.601 19.000 0.099 0.000 1.281 298 A HN 0.203 nan 8.150 nan 0.000 0.402 299 Y N -2.061 118.212 120.300 -0.045 0.000 2.620 299 Y HA 0.748 5.299 4.550 0.001 0.000 0.331 299 Y C -1.291 174.557 175.900 -0.086 0.000 1.173 299 Y CA -1.502 56.364 58.100 -0.391 0.000 1.076 299 Y CB 0.145 38.171 38.460 -0.723 0.000 1.336 299 Y HN 1.527 nan 8.280 nan 0.000 0.459 300 W N 0.893 122.129 121.300 -0.106 0.000 3.025 300 W HA 0.967 5.628 4.660 0.001 0.000 0.343 300 W C -1.615 174.729 176.519 -0.292 0.000 1.246 300 W CA -1.612 55.658 57.345 -0.125 0.000 1.178 300 W CB 0.968 30.325 29.460 -0.173 0.000 1.463 300 W HN 0.854 nan 8.180 nan 0.000 0.578 301 A N 1.214 123.734 122.820 -0.500 0.000 2.279 301 A HA 0.470 4.791 4.320 0.002 0.000 0.303 301 A C -0.916 176.536 177.584 -0.221 0.000 1.108 301 A CA -0.279 51.309 52.037 -0.748 0.000 0.830 301 A CB 0.826 19.104 19.000 -1.204 0.000 1.106 301 A HN 0.618 nan 8.150 nan 0.000 0.493 302 D N 1.322 121.609 120.400 -0.189 0.000 2.454 302 D HA 0.478 5.119 4.640 0.002 0.000 0.225 302 D C 0.213 176.498 176.300 -0.026 0.000 1.081 302 D CA 0.088 54.046 54.000 -0.071 0.000 0.864 302 D CB 1.195 41.939 40.800 -0.093 0.000 1.040 302 D HN 0.433 nan 8.370 nan 0.000 0.517 303 A N 2.950 125.780 122.820 0.018 0.000 2.507 303 A HA 0.117 4.438 4.320 0.002 0.000 0.270 303 A C 1.743 179.404 177.584 0.129 0.000 1.318 303 A CA 0.199 52.299 52.037 0.105 0.000 0.924 303 A CB -0.221 18.861 19.000 0.136 0.000 1.061 303 A HN 0.507 nan 8.150 nan 0.000 0.516 304 S N 0.401 116.154 115.700 0.088 0.000 2.399 304 S HA -0.211 4.260 4.470 0.002 0.000 0.231 304 S C 1.869 176.547 174.600 0.129 0.000 1.022 304 S CA 1.475 59.724 58.200 0.083 0.000 0.983 304 S CB -0.305 62.928 63.200 0.055 0.000 0.803 304 S HN 0.612 nan 8.310 nan 0.000 0.480 305 K N 1.690 122.194 120.400 0.174 0.000 2.026 305 K HA 0.012 4.333 4.320 0.002 0.000 0.208 305 K C 2.296 179.107 176.600 0.352 0.000 1.048 305 K CA 1.194 57.630 56.287 0.248 0.000 0.929 305 K CB -0.631 32.009 32.500 0.233 0.000 0.713 305 K HN 0.448 nan 8.250 nan 0.000 0.439 306 A N 1.248 124.288 122.820 0.367 0.000 2.015 306 A HA -0.178 4.143 4.320 0.002 0.000 0.219 306 A C 1.890 179.577 177.584 0.172 0.000 1.163 306 A CA 1.722 53.853 52.037 0.156 0.000 0.646 306 A CB -0.501 18.620 19.000 0.202 0.000 0.806 306 A HN 0.498 nan 8.150 nan 0.000 0.448 307 D N -0.165 120.343 120.400 0.181 0.000 2.077 307 D HA -0.144 4.497 4.640 0.002 0.000 0.196 307 D C 2.211 178.556 176.300 0.075 0.000 0.986 307 D CA 1.131 55.186 54.000 0.093 0.000 0.829 307 D CB -0.201 40.622 40.800 0.038 0.000 0.983 307 D HN 0.374 nan 8.370 nan 0.000 0.453 308 R N 0.144 120.697 120.500 0.088 0.000 2.080 308 R HA -0.125 4.216 4.340 0.002 0.000 0.236 308 R C 2.377 178.729 176.300 0.085 0.000 1.137 308 R CA 1.547 57.694 56.100 0.079 0.000 0.943 308 R CB -0.177 30.183 30.300 0.099 0.000 0.846 308 R HN 0.424 nan 8.270 nan 0.000 0.431 309 E N -0.080 120.195 120.200 0.126 0.000 2.170 309 E HA -0.028 4.323 4.350 0.002 0.000 0.191 309 E C 1.577 178.201 176.600 0.039 0.000 0.981 309 E CA 0.664 57.138 56.400 0.122 0.000 0.830 309 E CB 0.264 30.122 29.700 0.263 0.000 0.775 309 E HN 0.293 nan 8.360 nan 0.000 0.470 310 L N 0.356 121.569 121.223 -0.017 0.000 2.858 310 L HA 0.218 4.559 4.340 0.002 0.000 0.251 310 L C 0.294 177.186 176.870 0.038 0.000 1.149 310 L CA -0.326 54.482 54.840 -0.054 0.000 0.955 310 L CB 0.095 42.040 42.059 -0.191 0.000 1.289 310 L HN 0.067 nan 8.230 nan 0.000 0.542 311 N N 0.438 119.171 118.700 0.055 0.000 2.735 311 N HA -0.263 4.478 4.740 0.002 0.000 0.248 311 N C -0.703 174.864 175.510 0.094 0.000 1.083 311 N CA 0.467 53.548 53.050 0.052 0.000 0.703 311 N CB -1.134 37.373 38.487 0.033 0.000 1.005 311 N HN 0.543 nan 8.380 nan 0.000 0.550 312 W N 1.370 122.624 121.300 -0.078 0.000 2.573 312 W HA 0.647 5.308 4.660 0.002 0.000 0.326 312 W C -0.120 176.368 176.519 -0.052 0.000 1.049 312 W CA -0.730 56.571 57.345 -0.073 0.000 1.220 312 W CB 0.847 30.241 29.460 -0.109 0.000 1.373 312 W HN 0.284 nan 8.180 nan 0.000 0.507 313 R N 4.717 124.438 120.500 -1.299 0.000 2.680 313 R HA 0.592 4.933 4.340 0.002 0.000 0.269 313 R C -1.173 174.276 176.300 -1.419 0.000 1.026 313 R CA -0.840 54.457 56.100 -1.338 0.000 0.889 313 R CB 0.903 30.866 30.300 -0.561 0.000 1.241 313 R HN 0.561 nan 8.270 nan 0.000 0.463 314 V N -0.039 119.274 119.914 -1.000 0.000 2.843 314 V HA 0.295 4.416 4.120 0.002 0.000 0.305 314 V C 0.876 176.775 176.094 -0.325 0.000 1.065 314 V CA 0.655 62.662 62.300 -0.489 0.000 1.116 314 V CB 1.050 32.754 31.823 -0.198 0.000 0.968 314 V HN 1.079 nan 8.190 nan 0.000 0.487 315 T N -0.035 114.392 114.554 -0.212 0.000 3.016 315 T HA 0.377 4.728 4.350 0.002 0.000 0.271 315 T C 0.598 175.218 174.700 -0.132 0.000 0.968 315 T CA -0.441 61.559 62.100 -0.167 0.000 0.891 315 T CB 0.125 68.899 68.868 -0.156 0.000 1.149 315 T HN 0.625 nan 8.240 nan 0.000 0.524 316 R N 2.728 123.152 120.500 -0.126 0.000 2.536 316 R HA 0.662 5.003 4.340 0.002 0.000 0.279 316 R C 0.543 176.827 176.300 -0.027 0.000 1.001 316 R CA -0.185 55.842 56.100 -0.122 0.000 1.027 316 R CB 1.130 31.270 30.300 -0.267 0.000 1.096 316 R HN 0.452 nan 8.270 nan 0.000 0.502 317 T N -1.146 113.406 114.554 -0.003 0.000 2.923 317 T HA 0.213 4.564 4.350 0.002 0.000 0.281 317 T C 0.962 175.701 174.700 0.065 0.000 0.995 317 T CA -0.867 61.243 62.100 0.017 0.000 0.985 317 T CB 0.698 69.563 68.868 -0.006 0.000 1.114 317 T HN 0.387 nan 8.240 nan 0.000 0.548 318 L N 0.497 121.746 121.223 0.043 0.000 2.083 318 L HA -0.005 4.335 4.340 0.002 0.000 0.209 318 L C 1.950 178.842 176.870 0.037 0.000 1.083 318 L CA 1.987 56.856 54.840 0.048 0.000 0.752 318 L CB -1.088 40.982 42.059 0.018 0.000 0.899 318 L HN 0.688 nan 8.230 nan 0.000 0.433 319 D N -0.060 120.348 120.400 0.013 0.000 2.104 319 D HA -0.217 4.423 4.640 0.002 0.000 0.194 319 D C 2.086 178.399 176.300 0.022 0.000 0.994 319 D CA 1.724 55.721 54.000 -0.005 0.000 0.830 319 D CB -0.073 40.713 40.800 -0.023 0.000 0.959 319 D HN 0.548 nan 8.370 nan 0.000 0.452 320 E N -0.187 120.045 120.200 0.054 0.000 2.153 320 E HA -0.122 4.229 4.350 0.002 0.000 0.194 320 E C 2.229 178.954 176.600 0.208 0.000 0.988 320 E CA 0.593 57.055 56.400 0.104 0.000 0.811 320 E CB -0.066 29.681 29.700 0.078 0.000 0.746 320 E HN 0.310 nan 8.360 nan 0.000 0.466 321 M N 0.307 120.040 119.600 0.223 0.000 2.117 321 M HA -0.154 4.327 4.480 0.002 0.000 0.262 321 M C 2.488 178.856 176.300 0.113 0.000 1.065 321 M CA 1.503 56.898 55.300 0.158 0.000 1.114 321 M CB -0.188 32.484 32.600 0.119 0.000 1.361 321 M HN 0.131 nan 8.290 nan 0.000 0.408 322 A N 0.049 122.923 122.820 0.090 0.000 1.873 322 A HA -0.206 4.115 4.320 0.002 0.000 0.215 322 A C 1.971 179.522 177.584 -0.054 0.000 1.186 322 A CA 1.571 53.639 52.037 0.052 0.000 0.616 322 A CB -0.724 18.252 19.000 -0.040 0.000 0.823 322 A HN 0.546 nan 8.150 nan 0.000 0.442 323 Q N -0.170 119.619 119.800 -0.018 0.000 2.050 323 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 323 Q C 1.530 177.626 176.000 0.160 0.000 0.980 323 Q CA 1.570 57.392 55.803 0.033 0.000 0.840 323 Q CB -0.274 28.475 28.738 0.017 0.000 0.898 323 Q HN 0.601 nan 8.270 nan 0.000 0.424 324 D N -0.179 120.335 120.400 0.190 0.000 2.178 324 D HA -0.109 4.532 4.640 0.002 0.000 0.201 324 D C 1.782 178.273 176.300 0.319 0.000 0.980 324 D CA 1.382 55.544 54.000 0.270 0.000 0.842 324 D CB -0.277 40.707 40.800 0.307 0.000 0.948 324 D HN 0.214 nan 8.370 nan 0.000 0.472 325 T N 0.115 114.851 114.554 0.302 0.000 2.812 325 T HA -0.130 4.221 4.350 0.002 0.000 0.264 325 T C 1.612 176.604 174.700 0.487 0.000 1.042 325 T CA 0.518 62.865 62.100 0.413 0.000 1.140 325 T CB -0.237 68.899 68.868 0.446 0.000 0.870 325 T HN 0.381 nan 8.240 nan 0.000 0.445 326 W N 1.762 123.175 121.300 0.188 0.000 2.358 326 W HA -0.194 4.467 4.660 0.002 0.000 0.303 326 W C 2.173 178.797 176.519 0.176 0.000 1.208 326 W CA 1.368 58.773 57.345 0.101 0.000 1.274 326 W CB -0.515 28.773 29.460 -0.287 0.000 1.138 326 W HN 0.463 nan 8.180 nan 0.000 0.515 327 H N -0.650 118.397 119.070 -0.039 0.000 2.290 327 H HA -0.287 4.270 4.556 0.002 0.000 0.298 327 H C 2.357 177.662 175.328 -0.037 0.000 1.087 327 H CA 2.158 58.148 56.048 -0.097 0.000 1.291 327 H CB -1.217 28.592 29.762 0.078 0.000 1.369 327 H HN 0.346 nan 8.280 nan 0.000 0.492 328 W N 1.791 123.061 121.300 -0.050 0.000 2.379 328 W HA -0.217 4.444 4.660 0.001 0.000 0.307 328 W C 2.221 178.672 176.519 -0.114 0.000 1.200 328 W CA 1.267 58.572 57.345 -0.066 0.000 1.297 328 W CB -0.232 29.245 29.460 0.027 0.000 1.140 328 W HN 0.311 nan 8.180 nan 0.000 0.507 329 Q N 1.745 121.351 119.800 -0.323 0.000 2.135 329 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 329 Q C 2.500 178.143 176.000 -0.595 0.000 0.981 329 Q CA 3.422 58.919 55.803 -0.511 0.000 0.856 329 Q CB -0.696 27.968 28.738 -0.124 0.000 0.902 329 Q HN 0.291 nan 8.270 nan 0.000 0.425 330 S N -0.537 114.728 115.700 -0.725 0.000 2.395 330 S HA -0.072 4.399 4.470 0.002 0.000 0.225 330 S C 1.802 176.078 174.600 -0.539 0.000 1.027 330 S CA 0.637 58.374 58.200 -0.771 0.000 0.965 330 S CB -0.250 62.224 63.200 -1.211 0.000 0.812 330 S HN 0.507 nan 8.310 nan 0.000 0.482 331 R N 0.288 120.473 120.500 -0.525 0.000 2.193 331 R HA 0.156 4.497 4.340 0.002 0.000 0.213 331 R C 0.258 176.025 176.300 -0.888 0.000 1.055 331 R CA 0.863 56.598 56.100 -0.608 0.000 0.995 331 R CB -0.166 29.765 30.300 -0.616 0.000 0.893 331 R HN 0.555 nan 8.270 nan 0.000 0.459 332 H N -0.075 118.627 119.070 -0.614 0.000 2.429 332 H HA 0.175 4.732 4.556 0.002 0.000 0.231 332 H C -2.043 172.852 175.328 -0.722 0.000 1.416 332 H CA -1.759 53.872 56.048 -0.695 0.000 1.443 332 H CB 1.498 30.644 29.762 -1.027 0.000 1.591 332 H HN -0.023 nan 8.280 nan 0.000 0.507 333 P HA -0.127 nan 4.420 nan 0.000 0.221 333 P C 1.192 178.333 177.300 -0.266 0.000 1.145 333 P CA 1.111 64.011 63.100 -0.333 0.000 0.795 333 P CB 0.569 32.122 31.700 -0.244 0.000 0.775 334 Q N -0.910 118.748 119.800 -0.237 0.000 2.220 334 Q HA 0.274 4.615 4.340 0.002 0.000 0.205 334 Q C 1.314 177.217 176.000 -0.162 0.000 0.865 334 Q CA 0.324 56.032 55.803 -0.159 0.000 0.960 334 Q CB 0.113 28.788 28.738 -0.104 0.000 1.097 334 Q HN 0.188 nan 8.270 nan 0.000 0.493 335 G N 1.024 109.637 108.800 -0.310 0.000 2.564 335 G HA2 -0.335 3.626 3.960 0.002 0.000 0.273 335 G HA3 -0.335 3.626 3.960 0.002 0.000 0.273 335 G C -0.579 174.180 174.900 -0.234 0.000 1.242 335 G CA -0.215 44.676 45.100 -0.349 0.000 0.951 335 G HN 0.282 nan 8.290 nan 0.000 0.564 336 Y N 2.548 122.902 120.300 0.090 0.000 2.346 336 Y HA 0.465 5.016 4.550 0.002 0.000 0.330 336 Y C -1.159 174.752 175.900 0.018 0.000 1.178 336 Y CA -1.017 57.120 58.100 0.061 0.000 1.331 336 Y CB 0.544 39.039 38.460 0.059 0.000 1.253 336 Y HN 0.397 nan 8.280 nan 0.000 0.529 337 P HA 0.080 nan 4.420 nan 0.000 0.274 337 P C -0.800 176.544 177.300 0.073 0.000 1.231 337 P CA -0.308 62.844 63.100 0.086 0.000 0.790 337 P CB 0.980 32.719 31.700 0.066 0.000 0.951 338 D N 0.000 120.427 120.400 0.044 0.000 6.856 338 D HA 0.000 4.641 4.640 0.002 0.000 0.175 338 D CA 0.000 54.019 54.000 0.031 0.000 0.868 338 D CB 0.000 40.815 40.800 0.024 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683