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 1nid_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.233 176.300 -0.112 0.000 2.045 8 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 8 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 9 I N 2.116 122.581 120.570 -0.175 0.000 2.394 9 I HA -0.108 4.084 4.170 0.036 0.000 0.251 9 I C 2.268 178.280 176.117 -0.175 0.000 1.136 9 I CA 1.619 62.759 61.300 -0.267 0.000 1.425 9 I CB -1.580 36.201 38.000 -0.364 0.000 1.079 9 I HN 0.193 nan 8.210 nan 0.000 0.425 10 S N 0.242 115.868 115.700 -0.123 0.000 2.387 10 S HA -0.206 4.286 4.470 0.036 0.000 0.230 10 S C 1.857 176.413 174.600 -0.074 0.000 1.035 10 S CA 1.943 60.091 58.200 -0.087 0.000 1.014 10 S CB -1.120 62.040 63.200 -0.066 0.000 0.836 10 S HN 0.432 nan 8.310 nan 0.000 0.466 11 T N 1.831 116.342 114.554 -0.071 0.000 3.113 11 T HA 0.345 4.716 4.350 0.036 0.000 0.256 11 T C 0.507 175.174 174.700 -0.054 0.000 1.131 11 T CA 0.052 62.119 62.100 -0.054 0.000 1.074 11 T CB -0.321 68.519 68.868 -0.046 0.000 0.944 11 T HN 0.292 nan 8.240 nan 0.000 0.516 12 L N 2.891 124.071 121.223 -0.072 0.000 2.395 12 L HA 0.329 4.691 4.340 0.036 0.000 0.269 12 L C -1.816 175.022 176.870 -0.052 0.000 1.133 12 L CA -2.106 52.698 54.840 -0.059 0.000 0.812 12 L CB 0.392 42.403 42.059 -0.079 0.000 1.125 12 L HN -0.029 nan 8.230 nan 0.000 0.452 13 P HA 0.301 nan 4.420 nan 0.000 0.274 13 P C -1.282 175.991 177.300 -0.045 0.000 1.237 13 P CA -0.457 62.620 63.100 -0.038 0.000 0.793 13 P CB 0.869 32.551 31.700 -0.030 0.000 0.977 14 R N 0.140 120.609 120.500 -0.053 0.000 2.744 14 R HA 0.746 5.108 4.340 0.036 0.000 0.279 14 R C -1.274 174.981 176.300 -0.075 0.000 0.977 14 R CA -1.139 54.920 56.100 -0.068 0.000 0.906 14 R CB 2.466 32.723 30.300 -0.072 0.000 1.197 14 R HN 0.261 nan 8.270 nan 0.000 0.463 15 V N 2.394 122.247 119.914 -0.102 0.000 2.668 15 V HA 0.369 4.511 4.120 0.036 0.000 0.304 15 V C -1.347 174.637 176.094 -0.183 0.000 1.071 15 V CA -0.808 61.423 62.300 -0.115 0.000 0.894 15 V CB 2.012 33.780 31.823 -0.092 0.000 1.008 15 V HN 0.658 nan 8.190 nan 0.000 0.425 16 K N 5.172 125.474 120.400 -0.163 0.000 2.172 16 K HA 0.711 5.053 4.320 0.036 0.000 0.276 16 K C -1.359 175.097 176.600 -0.241 0.000 1.013 16 K CA -0.174 55.990 56.287 -0.206 0.000 0.913 16 K CB 1.658 34.081 32.500 -0.129 0.000 1.055 16 K HN 0.483 nan 8.250 nan 0.000 0.461 17 V N 4.190 123.883 119.914 -0.369 0.000 2.540 17 V HA 0.306 4.447 4.120 0.036 0.000 0.302 17 V C -0.890 175.087 176.094 -0.194 0.000 1.035 17 V CA -0.946 61.146 62.300 -0.347 0.000 0.873 17 V CB 1.916 33.366 31.823 -0.621 0.000 0.992 17 V HN 0.831 nan 8.190 nan 0.000 0.428 18 D N 4.613 124.953 120.400 -0.100 0.000 2.274 18 D HA 0.438 5.100 4.640 0.036 0.000 0.239 18 D C -0.144 176.175 176.300 0.032 0.000 1.104 18 D CA -0.138 53.858 54.000 -0.007 0.000 0.840 18 D CB 2.179 42.984 40.800 0.008 0.000 1.100 18 D HN 0.312 nan 8.370 nan 0.000 0.477 19 L N 1.624 122.906 121.223 0.099 0.000 2.453 19 L HA 0.275 4.636 4.340 0.036 0.000 0.261 19 L C 0.596 177.573 176.870 0.179 0.000 1.179 19 L CA -0.518 54.421 54.840 0.165 0.000 0.813 19 L CB 0.931 43.099 42.059 0.181 0.000 1.110 19 L HN 0.173 nan 8.230 nan 0.000 0.466 20 V N -0.652 119.404 119.914 0.236 0.000 2.960 20 V HA 0.486 4.628 4.120 0.036 0.000 0.315 20 V C -0.372 175.869 176.094 0.245 0.000 1.087 20 V CA -1.191 61.242 62.300 0.221 0.000 0.982 20 V CB 1.708 33.676 31.823 0.242 0.000 1.039 20 V HN 0.708 nan 8.190 nan 0.000 0.437 21 K N 2.868 123.410 120.400 0.237 0.000 2.322 21 K HA 0.432 4.774 4.320 0.036 0.000 0.283 21 K C -2.447 174.324 176.600 0.284 0.000 1.042 21 K CA -1.517 54.909 56.287 0.233 0.000 0.958 21 K CB 0.863 33.478 32.500 0.191 0.000 0.984 21 K HN 0.588 nan 8.250 nan 0.000 0.473 22 P HA -0.040 nan 4.420 nan 0.000 0.268 22 P C -2.257 175.040 177.300 -0.005 0.000 1.208 22 P CA -0.946 62.211 63.100 0.096 0.000 0.777 22 P CB 0.260 31.941 31.700 -0.033 0.000 0.875 23 P HA 0.047 nan 4.420 nan 0.000 0.253 23 P C -0.301 176.918 177.300 -0.135 0.000 1.260 23 P CA 0.403 63.352 63.100 -0.252 0.000 0.800 23 P CB 0.025 31.463 31.700 -0.438 0.000 1.162 24 F N 0.039 120.112 119.950 0.205 0.000 2.378 24 F HA 0.280 4.830 4.527 0.038 0.000 0.319 24 F C 1.079 176.986 175.800 0.179 0.000 1.155 24 F CA -0.574 57.545 58.000 0.197 0.000 1.157 24 F CB 0.442 39.540 39.000 0.162 0.000 1.252 24 F HN -0.359 nan 8.300 nan 0.000 0.550 25 V N 0.651 120.766 119.914 0.334 0.000 2.709 25 V HA 0.220 4.362 4.120 0.036 0.000 0.308 25 V C -0.103 176.140 176.094 0.248 0.000 1.062 25 V CA -1.135 61.295 62.300 0.217 0.000 0.901 25 V CB 1.555 33.435 31.823 0.094 0.000 1.003 25 V HN 0.838 nan 8.190 nan 0.000 0.425 26 H N 2.831 122.040 119.070 0.232 0.000 2.852 26 H HA 0.480 5.059 4.556 0.037 0.000 0.362 26 H C 0.210 175.713 175.328 0.292 0.000 1.122 26 H CA 0.035 56.218 56.048 0.225 0.000 1.419 26 H CB 0.973 30.864 29.762 0.215 0.000 1.401 26 H HN 0.810 nan 8.280 nan 0.000 0.609 27 A N 2.838 125.884 122.820 0.378 0.000 2.498 27 A HA 0.289 4.631 4.320 0.036 0.000 0.239 27 A C -0.304 177.492 177.584 0.353 0.000 1.068 27 A CA 0.581 52.758 52.037 0.232 0.000 0.766 27 A CB -0.607 18.474 19.000 0.135 0.000 1.003 27 A HN 1.044 nan 8.150 nan 0.000 0.497 28 H N -1.197 117.949 119.070 0.127 0.000 2.932 28 H HA 0.659 5.237 4.556 0.037 0.000 0.307 28 H C -1.787 173.605 175.328 0.105 0.000 1.391 28 H CA -1.079 55.052 56.048 0.138 0.000 1.130 28 H CB 0.836 30.641 29.762 0.071 0.000 1.836 28 H HN 0.397 nan 8.280 nan 0.000 0.522 29 D N 0.447 120.971 120.400 0.207 0.000 2.192 29 D HA 0.139 4.801 4.640 0.036 0.000 0.246 29 D C 0.381 176.852 176.300 0.286 0.000 1.042 29 D CA -0.453 53.614 54.000 0.112 0.000 0.847 29 D CB 2.496 43.350 40.800 0.090 0.000 1.186 29 D HN 0.667 nan 8.370 nan 0.000 0.461 30 Q N 0.154 120.012 119.800 0.096 0.000 2.020 30 Q HA 0.028 4.390 4.340 0.036 0.000 0.198 30 Q C 0.389 176.501 176.000 0.188 0.000 0.974 30 Q CA 0.767 56.635 55.803 0.109 0.000 0.829 30 Q CB 0.305 28.942 28.738 -0.169 0.000 0.894 30 Q HN 0.243 nan 8.270 nan 0.000 0.433 31 V N 1.599 121.538 119.914 0.042 0.000 2.432 31 V HA 0.315 4.457 4.120 0.036 0.000 0.275 31 V C -0.230 175.793 176.094 -0.118 0.000 1.043 31 V CA -0.659 61.632 62.300 -0.016 0.000 0.925 31 V CB 0.977 32.768 31.823 -0.052 0.000 0.985 31 V HN 0.257 nan 8.190 nan 0.000 0.466 32 A N 4.760 127.395 122.820 -0.308 0.000 2.492 32 A HA 0.303 4.645 4.320 0.036 0.000 0.254 32 A C 0.894 178.348 177.584 -0.217 0.000 1.091 32 A CA -0.032 51.716 52.037 -0.481 0.000 0.768 32 A CB 0.050 18.682 19.000 -0.614 0.000 1.028 32 A HN 0.945 nan 8.150 nan 0.000 0.498 33 K N 0.538 120.839 120.400 -0.165 0.000 2.353 33 K HA 0.099 4.441 4.320 0.036 0.000 0.195 33 K C 0.598 177.149 176.600 -0.081 0.000 1.031 33 K CA 0.962 57.191 56.287 -0.096 0.000 1.079 33 K CB 0.542 33.001 32.500 -0.068 0.000 0.857 33 K HN 0.882 nan 8.250 nan 0.000 0.535 34 T N -3.118 111.379 114.554 -0.095 0.000 2.888 34 T HA 0.641 5.013 4.350 0.036 0.000 0.288 34 T C 0.603 175.264 174.700 -0.066 0.000 1.063 34 T CA -0.925 61.136 62.100 -0.064 0.000 1.010 34 T CB 1.746 70.586 68.868 -0.046 0.000 1.214 34 T HN 0.036 nan 8.240 nan 0.000 0.533 35 G N 0.163 108.939 108.800 -0.039 0.000 2.563 35 G HA2 0.586 4.567 3.960 0.036 0.000 0.283 35 G HA3 0.586 4.567 3.960 0.036 0.000 0.283 35 G C -2.598 172.296 174.900 -0.010 0.000 1.309 35 G CA -1.618 43.467 45.100 -0.026 0.000 1.022 35 G HN 0.671 nan 8.290 nan 0.000 0.501 36 P HA 0.152 nan 4.420 nan 0.000 0.265 36 P C -0.222 177.113 177.300 0.057 0.000 1.187 36 P CA 0.568 63.696 63.100 0.045 0.000 0.766 36 P CB 0.489 32.233 31.700 0.073 0.000 0.820 37 R N 0.948 121.490 120.500 0.070 0.000 2.869 37 R HA 0.628 4.989 4.340 0.036 0.000 0.263 37 R C -1.302 175.044 176.300 0.078 0.000 1.066 37 R CA -1.204 54.925 56.100 0.048 0.000 0.960 37 R CB 1.313 31.620 30.300 0.011 0.000 1.221 37 R HN 0.090 nan 8.270 nan 0.000 0.474 38 V N 2.334 122.258 119.914 0.017 0.000 2.333 38 V HA 0.224 4.366 4.120 0.036 0.000 0.274 38 V C -0.364 175.687 176.094 -0.073 0.000 1.028 38 V CA -0.573 61.724 62.300 -0.004 0.000 0.851 38 V CB 1.418 33.203 31.823 -0.062 0.000 1.000 38 V HN 0.391 nan 8.190 nan 0.000 0.456 39 V N 5.460 125.313 119.914 -0.102 0.000 2.383 39 V HA 0.358 4.500 4.120 0.036 0.000 0.275 39 V C 0.192 176.075 176.094 -0.353 0.000 1.036 39 V CA -0.641 61.514 62.300 -0.242 0.000 0.889 39 V CB 1.166 32.870 31.823 -0.197 0.000 0.985 39 V HN 0.876 nan 8.190 nan 0.000 0.459 40 E N 4.740 124.678 120.200 -0.437 0.000 2.156 40 E HA 0.620 4.992 4.350 0.036 0.000 0.279 40 E C -1.381 174.924 176.600 -0.492 0.000 0.965 40 E CA -0.247 55.954 56.400 -0.331 0.000 0.789 40 E CB 1.564 31.153 29.700 -0.184 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.466 120.374 119.950 -0.070 0.000 2.577 41 F HA 0.431 4.980 4.527 0.038 0.000 0.318 41 F C 0.183 175.964 175.800 -0.032 0.000 1.065 41 F CA -0.820 57.144 58.000 -0.059 0.000 0.929 41 F CB 2.370 41.334 39.000 -0.060 0.000 1.237 41 F HN 0.132 nan 8.300 nan 0.000 0.468 42 T N 3.640 118.306 114.554 0.186 0.000 2.840 42 T HA 0.574 4.946 4.350 0.036 0.000 0.287 42 T C -0.537 174.228 174.700 0.108 0.000 0.991 42 T CA -0.590 61.577 62.100 0.113 0.000 0.964 42 T CB 0.933 69.845 68.868 0.072 0.000 0.954 42 T HN 0.377 nan 8.240 nan 0.000 0.438 43 M N 2.461 122.117 119.600 0.093 0.000 2.393 43 M HA 0.433 4.935 4.480 0.036 0.000 0.316 43 M C -0.532 175.837 176.300 0.115 0.000 1.087 43 M CA -0.698 54.663 55.300 0.100 0.000 0.937 43 M CB 2.423 35.066 32.600 0.071 0.000 1.668 43 M HN 0.447 nan 8.290 nan 0.000 0.438 44 T N 3.591 118.212 114.554 0.112 0.000 2.779 44 T HA 0.575 4.947 4.350 0.036 0.000 0.280 44 T C -0.050 174.691 174.700 0.068 0.000 0.987 44 T CA -0.504 61.646 62.100 0.084 0.000 0.966 44 T CB 0.969 69.873 68.868 0.060 0.000 0.933 44 T HN 0.443 nan 8.240 nan 0.000 0.442 45 I N 3.019 123.603 120.570 0.023 0.000 2.529 45 I HA 0.281 4.473 4.170 0.036 0.000 0.284 45 I C 0.639 176.696 176.117 -0.101 0.000 1.082 45 I CA -0.028 61.212 61.300 -0.101 0.000 1.406 45 I CB 0.670 38.550 38.000 -0.199 0.000 1.405 45 I HN 0.633 nan 8.210 nan 0.000 0.548 46 E N 6.329 126.444 120.200 -0.142 0.000 2.283 46 E HA 0.288 4.660 4.350 0.036 0.000 0.258 46 E C -1.245 175.279 176.600 -0.127 0.000 0.893 46 E CA -0.643 55.701 56.400 -0.094 0.000 0.798 46 E CB 1.097 30.773 29.700 -0.040 0.000 1.242 46 E HN 0.527 nan 8.360 nan 0.000 0.414 47 E N 4.620 124.762 120.200 -0.097 0.000 2.194 47 E HA 0.228 4.600 4.350 0.036 0.000 0.284 47 E C -0.661 175.924 176.600 -0.024 0.000 1.035 47 E CA -0.177 56.178 56.400 -0.075 0.000 0.836 47 E CB 1.029 30.714 29.700 -0.025 0.000 1.070 47 E HN 0.425 nan 8.360 nan 0.000 0.401 48 K N 1.828 122.208 120.400 -0.033 0.000 2.556 48 K HA 0.419 4.760 4.320 0.036 0.000 0.274 48 K C -0.897 175.646 176.600 -0.095 0.000 0.966 48 K CA -1.081 55.185 56.287 -0.035 0.000 0.865 48 K CB 1.628 34.103 32.500 -0.041 0.000 1.444 48 K HN 0.049 nan 8.250 nan 0.000 0.433 49 K N 1.240 121.555 120.400 -0.141 0.000 2.270 49 K HA 0.311 4.652 4.320 0.036 0.000 0.276 49 K C -0.973 175.515 176.600 -0.186 0.000 1.023 49 K CA -0.479 55.648 56.287 -0.266 0.000 0.955 49 K CB 0.575 32.911 32.500 -0.274 0.000 0.975 49 K HN 0.429 nan 8.250 nan 0.000 0.471 50 L N 2.739 123.833 121.223 -0.216 0.000 2.464 50 L HA 0.281 4.643 4.340 0.036 0.000 0.266 50 L C -1.228 175.517 176.870 -0.209 0.000 0.965 50 L CA -0.722 54.012 54.840 -0.177 0.000 0.833 50 L CB 2.213 44.172 42.059 -0.167 0.000 1.296 50 L HN 0.271 nan 8.230 nan 0.000 0.405 51 V N 5.408 125.225 119.914 -0.162 0.000 2.432 51 V HA 0.248 4.389 4.120 0.036 0.000 0.275 51 V C 1.033 177.021 176.094 -0.177 0.000 1.043 51 V CA -0.029 62.174 62.300 -0.162 0.000 0.925 51 V CB 1.372 33.132 31.823 -0.104 0.000 0.985 51 V HN 0.770 nan 8.190 nan 0.000 0.466 52 I N 0.622 121.043 120.570 -0.248 0.000 4.035 52 I HA 0.383 4.575 4.170 0.036 0.000 0.321 52 I C 0.286 176.318 176.117 -0.142 0.000 1.289 52 I CA 0.011 61.159 61.300 -0.253 0.000 1.236 52 I CB 0.521 38.215 38.000 -0.510 0.000 1.076 52 I HN 0.653 nan 8.210 nan 0.000 0.418 53 D N -0.054 120.289 120.400 -0.096 0.000 2.636 53 D HA 0.300 4.962 4.640 0.036 0.000 0.275 53 D C 0.576 176.876 176.300 0.000 0.000 1.130 53 D CA -0.815 53.185 54.000 -0.001 0.000 1.031 53 D CB 1.009 41.866 40.800 0.096 0.000 1.451 53 D HN -0.266 nan 8.370 nan 0.000 0.505 54 R N -0.336 120.176 120.500 0.020 0.000 2.148 54 R HA 0.039 4.401 4.340 0.036 0.000 0.227 54 R C 1.211 177.523 176.300 0.021 0.000 1.103 54 R CA 1.248 57.358 56.100 0.017 0.000 0.983 54 R CB -0.205 30.108 30.300 0.021 0.000 0.874 54 R HN 0.558 nan 8.270 nan 0.000 0.451 55 E N -0.733 119.490 120.200 0.037 0.000 2.502 55 E HA 0.110 4.482 4.350 0.036 0.000 0.194 55 E C 0.526 177.146 176.600 0.033 0.000 1.062 55 E CA 0.464 56.891 56.400 0.043 0.000 0.867 55 E CB 0.460 30.205 29.700 0.075 0.000 0.888 55 E HN 0.488 nan 8.360 nan 0.000 0.510 56 G N 1.954 110.760 108.800 0.010 0.000 2.141 56 G HA2 -0.257 3.725 3.960 0.036 0.000 0.242 56 G HA3 -0.257 3.725 3.960 0.036 0.000 0.242 56 G C 0.385 175.267 174.900 -0.029 0.000 0.982 56 G CA 0.257 45.349 45.100 -0.013 0.000 0.662 56 G HN 0.233 nan 8.290 nan 0.000 0.527 57 T N 0.820 115.357 114.554 -0.029 0.000 2.871 57 T HA 0.375 4.747 4.350 0.036 0.000 0.296 57 T C 0.249 174.844 174.700 -0.176 0.000 0.998 57 T CA 0.894 62.945 62.100 -0.082 0.000 1.162 57 T CB 1.479 70.250 68.868 -0.162 0.000 0.947 57 T HN 0.478 nan 8.240 nan 0.000 0.536 58 E N 2.410 122.518 120.200 -0.154 0.000 2.212 58 E HA 0.665 5.037 4.350 0.036 0.000 0.268 58 E C -0.438 176.038 176.600 -0.207 0.000 0.902 58 E CA -0.858 55.429 56.400 -0.189 0.000 0.779 58 E CB 1.009 30.625 29.700 -0.140 0.000 1.172 58 E HN 0.687 nan 8.360 nan 0.000 0.409 59 I N -0.605 119.798 120.570 -0.278 0.000 3.074 59 I HA 0.463 4.655 4.170 0.036 0.000 0.310 59 I C -1.136 174.802 176.117 -0.298 0.000 1.153 59 I CA -1.099 60.064 61.300 -0.228 0.000 0.993 59 I CB 2.039 39.832 38.000 -0.346 0.000 1.237 59 I HN 0.486 nan 8.210 nan 0.000 0.443 60 H N 2.831 121.880 119.070 -0.035 0.000 2.818 60 H HA 0.647 5.225 4.556 0.036 0.000 0.269 60 H C 0.207 175.479 175.328 -0.093 0.000 1.277 60 H CA -0.002 56.024 56.048 -0.037 0.000 1.290 60 H CB 0.844 30.616 29.762 0.017 0.000 1.479 60 H HN 0.774 nan 8.280 nan 0.000 0.507 61 A N 3.677 126.451 122.820 -0.077 0.000 2.371 61 A HA 0.436 4.777 4.320 0.036 0.000 0.257 61 A C 0.030 177.544 177.584 -0.116 0.000 1.089 61 A CA -0.449 51.545 52.037 -0.072 0.000 0.794 61 A CB 0.333 19.303 19.000 -0.051 0.000 1.029 61 A HN 0.695 nan 8.150 nan 0.000 0.488 62 M N 2.592 122.086 119.600 -0.177 0.000 2.078 62 M HA 0.355 4.857 4.480 0.036 0.000 0.320 62 M C -0.113 176.005 176.300 -0.303 0.000 0.969 62 M CA -0.230 54.891 55.300 -0.298 0.000 0.929 62 M CB 1.819 34.167 32.600 -0.420 0.000 1.504 62 M HN 0.874 nan 8.290 nan 0.000 0.419 63 T N -0.529 113.840 114.554 -0.309 0.000 2.916 63 T HA 0.716 5.088 4.350 0.036 0.000 0.292 63 T C -0.882 173.657 174.700 -0.268 0.000 1.055 63 T CA -0.657 61.307 62.100 -0.226 0.000 1.009 63 T CB 1.407 70.235 68.868 -0.067 0.000 1.118 63 T HN 0.275 nan 8.240 nan 0.000 0.497 64 F N 2.234 122.184 119.950 0.000 0.000 2.385 64 F HA 0.473 5.022 4.527 0.036 0.000 0.360 64 F C 1.097 176.924 175.800 0.045 0.000 1.122 64 F CA -0.608 57.409 58.000 0.028 0.000 1.090 64 F CB 0.624 39.698 39.000 0.124 0.000 1.150 64 F HN 0.748 nan 8.300 nan 0.000 0.472 65 N N 2.153 120.971 118.700 0.197 0.000 2.800 65 N HA -0.203 4.559 4.740 0.036 0.000 0.250 65 N C 1.073 176.641 175.510 0.096 0.000 1.078 65 N CA 1.399 54.531 53.050 0.137 0.000 0.804 65 N CB -1.161 37.420 38.487 0.157 0.000 1.135 65 N HN 1.077 nan 8.380 nan 0.000 0.565 66 G N -2.358 106.479 108.800 0.062 0.000 2.176 66 G HA2 -0.260 3.722 3.960 0.036 0.000 0.253 66 G HA3 -0.260 3.722 3.960 0.036 0.000 0.253 66 G C 0.015 174.940 174.900 0.041 0.000 0.979 66 G CA 1.088 46.209 45.100 0.036 0.000 0.641 66 G HN 1.473 nan 8.290 nan 0.000 0.530 67 S N -1.421 114.321 115.700 0.070 0.000 2.600 67 S HA 0.820 5.312 4.470 0.036 0.000 0.300 67 S C -0.715 173.922 174.600 0.062 0.000 1.087 67 S CA -0.540 57.697 58.200 0.062 0.000 0.965 67 S CB 3.128 66.379 63.200 0.085 0.000 1.089 67 S HN 1.017 nan 8.310 nan 0.000 0.496 68 V N 3.345 123.279 119.914 0.033 0.000 2.376 68 V HA 0.501 4.642 4.120 0.036 0.000 0.287 68 V C -2.173 173.898 176.094 -0.039 0.000 1.015 68 V CA -1.682 60.630 62.300 0.020 0.000 0.834 68 V CB 1.354 33.212 31.823 0.059 0.000 1.001 68 V HN 0.861 nan 8.190 nan 0.000 0.428 69 P HA 0.254 nan 4.420 nan 0.000 0.277 69 P C 0.348 177.708 177.300 0.101 0.000 1.271 69 P CA -0.002 63.082 63.100 -0.027 0.000 0.795 69 P CB 0.948 32.572 31.700 -0.126 0.000 1.101 70 G N 0.395 109.311 108.800 0.193 0.000 2.636 70 G HA2 0.308 4.290 3.960 0.036 0.000 0.246 70 G HA3 0.308 4.290 3.960 0.036 0.000 0.246 70 G C -2.253 172.840 174.900 0.323 0.000 1.216 70 G CA -0.997 44.295 45.100 0.320 0.000 0.854 70 G HN 0.432 nan 8.290 nan 0.000 0.572 71 P HA 0.061 nan 4.420 nan 0.000 0.269 71 P C -0.367 177.078 177.300 0.242 0.000 1.215 71 P CA -0.484 62.789 63.100 0.289 0.000 0.780 71 P CB 1.058 32.896 31.700 0.231 0.000 0.898 72 L N 3.115 124.430 121.223 0.153 0.000 2.313 72 L HA 0.251 4.612 4.340 0.036 0.000 0.282 72 L C 0.258 177.151 176.870 0.038 0.000 1.092 72 L CA 0.169 54.944 54.840 -0.108 0.000 0.831 72 L CB -0.219 41.647 42.059 -0.323 0.000 1.159 72 L HN 0.310 nan 8.230 nan 0.000 0.442 73 M N 4.974 124.565 119.600 -0.015 0.000 2.264 73 M HA 0.475 4.977 4.480 0.036 0.000 0.352 73 M C -0.898 175.430 176.300 0.047 0.000 1.173 73 M CA -0.499 54.777 55.300 -0.041 0.000 1.075 73 M CB 1.662 33.950 32.600 -0.519 0.000 1.621 73 M HN 0.285 nan 8.290 nan 0.000 0.457 74 V N 4.360 124.437 119.914 0.271 0.000 2.483 74 V HA 0.688 4.830 4.120 0.036 0.000 0.297 74 V C -0.296 175.886 176.094 0.146 0.000 1.027 74 V CA -0.702 61.577 62.300 -0.035 0.000 0.855 74 V CB 1.528 33.019 31.823 -0.555 0.000 0.995 74 V HN 0.770 nan 8.190 nan 0.000 0.424 75 V N 1.386 121.309 119.914 0.014 0.000 3.119 75 V HA 0.729 4.870 4.120 0.036 0.000 0.311 75 V C -0.901 175.067 176.094 -0.210 0.000 1.259 75 V CA -0.784 61.524 62.300 0.014 0.000 1.067 75 V CB 2.554 34.422 31.823 0.075 0.000 1.123 75 V HN 0.786 nan 8.190 nan 0.000 0.463 76 H N -0.187 118.914 119.070 0.051 0.000 2.621 76 H HA 0.478 5.056 4.556 0.037 0.000 0.360 76 H C -0.616 174.718 175.328 0.011 0.000 1.163 76 H CA -0.390 55.682 56.048 0.040 0.000 1.194 76 H CB 2.171 31.952 29.762 0.032 0.000 1.649 76 H HN 0.936 nan 8.280 nan 0.000 0.532 77 E N 1.129 121.407 120.200 0.130 0.000 2.529 77 E HA -0.144 4.228 4.350 0.036 0.000 0.259 77 E C -0.254 176.356 176.600 0.017 0.000 0.966 77 E CA 0.549 56.986 56.400 0.063 0.000 0.937 77 E CB 0.051 29.799 29.700 0.079 0.000 0.923 77 E HN 0.767 nan 8.360 nan 0.000 0.468 78 N N 1.823 120.485 118.700 -0.063 0.000 2.948 78 N HA -0.177 4.585 4.740 0.036 0.000 0.239 78 N C -1.003 174.388 175.510 -0.199 0.000 0.954 78 N CA 0.771 53.737 53.050 -0.140 0.000 0.941 78 N CB -0.515 37.930 38.487 -0.071 0.000 1.101 78 N HN 0.515 nan 8.380 nan 0.000 0.579 79 D N -0.392 119.924 120.400 -0.140 0.000 2.358 79 D HA 0.213 4.875 4.640 0.036 0.000 0.244 79 D C -0.159 175.945 176.300 -0.327 0.000 1.163 79 D CA 0.396 54.336 54.000 -0.101 0.000 0.945 79 D CB 0.380 41.170 40.800 -0.016 0.000 1.152 79 D HN 0.056 nan 8.370 nan 0.000 0.451 80 Y N -0.345 119.864 120.300 -0.152 0.000 2.341 80 Y HA 0.356 4.929 4.550 0.038 0.000 0.337 80 Y C 0.179 175.884 175.900 -0.324 0.000 1.014 80 Y CA -0.816 57.138 58.100 -0.244 0.000 1.111 80 Y CB 1.413 39.772 38.460 -0.168 0.000 1.194 80 Y HN -0.074 nan 8.280 nan 0.000 0.462 81 V N 3.602 123.215 119.914 -0.501 0.000 2.407 81 V HA 0.263 4.405 4.120 0.036 0.000 0.278 81 V C -0.300 175.598 176.094 -0.328 0.000 1.037 81 V CA -0.806 61.194 62.300 -0.499 0.000 0.900 81 V CB 1.328 32.475 31.823 -1.126 0.000 0.983 81 V HN 0.732 nan 8.190 nan 0.000 0.459 82 E N 4.030 124.168 120.200 -0.103 0.000 2.145 82 E HA 0.482 4.854 4.350 0.036 0.000 0.262 82 E C -1.472 175.154 176.600 0.044 0.000 0.883 82 E CA -0.708 55.667 56.400 -0.041 0.000 0.748 82 E CB 1.618 31.291 29.700 -0.044 0.000 1.140 82 E HN 0.559 nan 8.360 nan 0.000 0.417 83 L N 4.633 125.895 121.223 0.066 0.000 2.296 83 L HA 0.432 4.794 4.340 0.036 0.000 0.286 83 L C -0.668 176.259 176.870 0.096 0.000 1.023 83 L CA -0.373 54.537 54.840 0.117 0.000 0.812 83 L CB 1.171 43.317 42.059 0.145 0.000 1.223 83 L HN 0.430 nan 8.230 nan 0.000 0.421 84 R N 4.854 125.408 120.500 0.090 0.000 2.207 84 R HA 0.545 4.906 4.340 0.036 0.000 0.334 84 R C -1.628 174.722 176.300 0.084 0.000 1.013 84 R CA -0.706 55.438 56.100 0.073 0.000 0.858 84 R CB 0.912 31.245 30.300 0.055 0.000 1.094 84 R HN 0.643 nan 8.270 nan 0.000 0.457 85 L N 6.807 128.082 121.223 0.088 0.000 2.325 85 L HA 0.512 4.874 4.340 0.036 0.000 0.281 85 L C -1.289 175.637 176.870 0.093 0.000 1.004 85 L CA -0.374 54.527 54.840 0.102 0.000 0.823 85 L CB 1.498 43.631 42.059 0.123 0.000 1.236 85 L HN 0.623 nan 8.230 nan 0.000 0.415 86 I N 4.596 125.219 120.570 0.090 0.000 2.433 86 I HA 0.406 4.598 4.170 0.036 0.000 0.292 86 I C -0.409 175.752 176.117 0.072 0.000 1.001 86 I CA -0.518 60.826 61.300 0.073 0.000 1.119 86 I CB 1.712 39.748 38.000 0.060 0.000 1.289 86 I HN 0.552 nan 8.210 nan 0.000 0.438 87 N N 8.471 127.214 118.700 0.072 0.000 2.706 87 N HA 0.360 5.122 4.740 0.036 0.000 0.240 87 N C -2.662 172.885 175.510 0.061 0.000 1.039 87 N CA -2.265 50.831 53.050 0.077 0.000 0.888 87 N CB 1.138 39.696 38.487 0.118 0.000 1.128 87 N HN 0.197 nan 8.380 nan 0.000 0.512 88 P HA 0.063 nan 4.420 nan 0.000 0.268 88 P C 0.192 177.515 177.300 0.038 0.000 1.208 88 P CA 0.027 63.149 63.100 0.038 0.000 0.777 88 P CB 0.975 32.692 31.700 0.030 0.000 0.875 89 D N 0.604 121.023 120.400 0.032 0.000 2.384 89 D HA -0.116 4.546 4.640 0.036 0.000 0.222 89 D C 1.013 177.330 176.300 0.027 0.000 0.976 89 D CA 1.184 55.201 54.000 0.029 0.000 0.915 89 D CB -0.891 39.923 40.800 0.024 0.000 0.896 89 D HN 0.421 nan 8.370 nan 0.000 0.523 90 T N -2.625 111.945 114.554 0.027 0.000 3.085 90 T HA -0.025 4.347 4.350 0.036 0.000 0.263 90 T C 0.974 175.692 174.700 0.030 0.000 1.127 90 T CA -0.187 61.929 62.100 0.026 0.000 1.103 90 T CB -0.029 68.853 68.868 0.023 0.000 0.921 90 T HN -0.057 nan 8.240 nan 0.000 0.510 91 N N 1.918 120.640 118.700 0.038 0.000 2.434 91 N HA 0.303 5.065 4.740 0.036 0.000 0.266 91 N C 1.271 176.808 175.510 0.045 0.000 1.223 91 N CA 0.432 53.512 53.050 0.051 0.000 0.972 91 N CB 1.493 40.031 38.487 0.085 0.000 1.207 91 N HN 0.458 nan 8.380 nan 0.000 0.525 92 T N -3.090 111.489 114.554 0.041 0.000 2.975 92 T HA 0.362 4.734 4.350 0.036 0.000 0.257 92 T C 0.591 175.285 174.700 -0.009 0.000 1.003 92 T CA 0.023 62.133 62.100 0.016 0.000 0.932 92 T CB 0.045 68.919 68.868 0.011 0.000 1.087 92 T HN 0.217 nan 8.240 nan 0.000 0.512 93 L N 1.210 122.413 121.223 -0.034 0.000 2.319 93 L HA 0.680 5.042 4.340 0.036 0.000 0.267 93 L C -0.580 176.110 176.870 -0.300 0.000 1.011 93 L CA -1.620 53.118 54.840 -0.170 0.000 0.818 93 L CB 2.066 43.959 42.059 -0.277 0.000 1.316 93 L HN 0.076 nan 8.230 nan 0.000 0.432 94 L N 1.336 122.395 121.223 -0.275 0.000 2.380 94 L HA 0.345 4.707 4.340 0.036 0.000 0.273 94 L C -0.598 176.012 176.870 -0.434 0.000 1.138 94 L CA 0.482 55.188 54.840 -0.223 0.000 0.832 94 L CB 0.073 42.055 42.059 -0.128 0.000 1.124 94 L HN 0.448 nan 8.230 nan 0.000 0.454 95 H N 3.101 122.190 119.070 0.031 0.000 2.949 95 H HA 0.608 5.186 4.556 0.036 0.000 0.356 95 H C -0.898 174.449 175.328 0.032 0.000 1.212 95 H CA -0.764 55.303 56.048 0.031 0.000 1.136 95 H CB 1.971 31.743 29.762 0.018 0.000 1.869 95 H HN 0.806 nan 8.280 nan 0.000 0.556 96 N N 0.250 119.068 118.700 0.197 0.000 3.449 96 N HA 0.365 5.127 4.740 0.036 0.000 0.312 96 N C -1.560 174.073 175.510 0.205 0.000 1.582 96 N CA -0.678 52.463 53.050 0.152 0.000 0.850 96 N CB 1.855 40.387 38.487 0.075 0.000 1.822 96 N HN 0.628 nan 8.380 nan 0.000 0.577 97 I N -0.407 120.229 120.570 0.110 0.000 2.680 97 I HA 0.338 4.530 4.170 0.036 0.000 0.291 97 I C -2.009 174.039 176.117 -0.115 0.000 1.244 97 I CA -0.439 60.860 61.300 -0.002 0.000 1.042 97 I CB 1.793 39.697 38.000 -0.160 0.000 1.277 97 I HN 0.692 nan 8.210 nan 0.000 0.423 98 D N 7.118 127.365 120.400 -0.254 0.000 2.481 98 D HA 0.361 5.023 4.640 0.036 0.000 0.246 98 D C -1.661 174.427 176.300 -0.353 0.000 1.109 98 D CA -0.036 53.819 54.000 -0.241 0.000 0.845 98 D CB 0.938 41.585 40.800 -0.255 0.000 1.160 98 D HN 0.182 nan 8.370 nan 0.000 0.534 99 F N 2.706 122.518 119.950 -0.230 0.000 2.405 99 F HA 0.282 4.829 4.527 0.034 0.000 0.355 99 F C 1.804 177.508 175.800 -0.161 0.000 1.121 99 F CA -0.489 57.362 58.000 -0.248 0.000 1.112 99 F CB 1.309 39.969 39.000 -0.566 0.000 1.126 99 F HN 0.544 nan 8.300 nan 0.000 0.481 100 H N 1.998 121.066 119.070 -0.004 0.000 2.491 100 H HA -0.080 4.496 4.556 0.033 0.000 0.290 100 H C 1.871 177.052 175.328 -0.244 0.000 1.050 100 H CA 0.616 56.672 56.048 0.014 0.000 1.309 100 H CB 0.462 30.360 29.762 0.227 0.000 1.392 100 H HN 0.751 nan 8.280 nan 0.000 0.554 101 A N 0.975 123.545 122.820 -0.417 0.000 2.168 101 A HA 0.252 4.594 4.320 0.036 0.000 0.215 101 A C 1.298 178.472 177.584 -0.683 0.000 1.152 101 A CA 0.598 51.958 52.037 -1.130 0.000 0.716 101 A CB -0.052 18.524 19.000 -0.707 0.000 0.794 101 A HN 0.315 nan 8.150 nan 0.000 0.465 102 A N -0.991 121.453 122.820 -0.626 0.000 2.311 102 A HA 0.638 4.980 4.320 0.036 0.000 0.334 102 A C -0.099 177.310 177.584 -0.292 0.000 1.139 102 A CA -0.313 51.354 52.037 -0.617 0.000 0.830 102 A CB 0.629 18.939 19.000 -1.149 0.000 1.234 102 A HN 0.125 nan 8.150 nan 0.000 0.483 103 T N 0.971 115.418 114.554 -0.178 0.000 2.756 103 T HA 0.659 5.031 4.350 0.036 0.000 0.290 103 T C 0.188 174.851 174.700 -0.062 0.000 0.985 103 T CA 0.630 62.674 62.100 -0.094 0.000 0.955 103 T CB 0.662 69.499 68.868 -0.052 0.000 0.930 103 T HN 2.151 nan 8.240 nan 0.000 0.451 104 G N 2.048 110.815 108.800 -0.054 0.000 2.570 104 G HA2 0.403 4.385 3.960 0.036 0.000 0.686 104 G HA3 0.403 4.385 3.960 0.036 0.000 0.686 104 G C 0.175 175.058 174.900 -0.029 0.000 1.257 104 G CA -0.361 44.721 45.100 -0.030 0.000 0.846 104 G HN 1.704 nan 8.290 nan 0.000 0.627 105 A N -0.567 122.246 122.820 -0.012 0.000 2.596 105 A HA 0.166 4.508 4.320 0.036 0.000 0.300 105 A C 1.509 179.087 177.584 -0.009 0.000 1.495 105 A CA 1.374 53.408 52.037 -0.004 0.000 0.769 105 A CB -1.396 17.608 19.000 0.006 0.000 1.047 105 A HN 2.677 nan 8.150 nan 0.000 0.436 106 L N -3.465 117.750 121.223 -0.014 0.000 3.634 106 L HA -0.184 4.178 4.340 0.036 0.000 0.423 106 L C 1.760 178.615 176.870 -0.025 0.000 1.253 106 L CA 2.140 56.973 54.840 -0.012 0.000 0.885 106 L CB -2.122 39.938 42.059 0.002 0.000 1.789 106 L HN 2.414 nan 8.230 nan 0.000 0.904 107 G N -1.827 106.944 108.800 -0.048 0.000 2.168 107 G HA2 0.087 4.069 3.960 0.036 0.000 0.263 107 G HA3 0.087 4.069 3.960 0.036 0.000 0.263 107 G C 1.655 176.522 174.900 -0.054 0.000 0.977 107 G CA 0.936 45.992 45.100 -0.074 0.000 0.659 107 G HN 2.058 nan 8.290 nan 0.000 0.533 108 G N -1.820 106.966 108.800 -0.024 0.000 2.218 108 G HA2 0.123 4.105 3.960 0.036 0.000 0.216 108 G HA3 0.123 4.105 3.960 0.036 0.000 0.216 108 G C 1.967 176.887 174.900 0.033 0.000 0.994 108 G CA 1.053 46.167 45.100 0.023 0.000 0.637 108 G HN 1.844 nan 8.290 nan 0.000 0.505 109 G N 1.059 109.863 108.800 0.008 0.000 2.440 109 G HA2 0.176 4.158 3.960 0.036 0.000 0.218 109 G HA3 0.176 4.158 3.960 0.036 0.000 0.218 109 G C 1.920 176.832 174.900 0.020 0.000 1.154 109 G CA 2.515 47.622 45.100 0.011 0.000 0.767 109 G HN 1.611 nan 8.290 nan 0.000 0.552 110 A N -0.401 122.429 122.820 0.016 0.000 2.168 110 A HA 0.275 4.616 4.320 0.036 0.000 0.215 110 A C 1.922 179.520 177.584 0.023 0.000 1.152 110 A CA 0.857 52.904 52.037 0.016 0.000 0.716 110 A CB -0.065 18.942 19.000 0.012 0.000 0.794 110 A HN 0.297 nan 8.150 nan 0.000 0.465 111 L N -0.730 120.512 121.223 0.032 0.000 2.693 111 L HA 0.119 4.480 4.340 0.036 0.000 0.235 111 L C 1.622 178.522 176.870 0.051 0.000 1.127 111 L CA 1.705 56.569 54.840 0.040 0.000 0.914 111 L CB -0.020 42.066 42.059 0.045 0.000 1.193 111 L HN 0.493 nan 8.230 nan 0.000 0.502 112 T N -4.678 109.909 114.554 0.056 0.000 3.252 112 T HA 0.229 4.601 4.350 0.036 0.000 0.286 112 T C 0.550 175.291 174.700 0.069 0.000 1.013 112 T CA -0.370 61.773 62.100 0.071 0.000 0.914 112 T CB -0.167 68.757 68.868 0.094 0.000 1.131 112 T HN 0.103 nan 8.240 nan 0.000 0.529 113 Q N 2.208 122.037 119.800 0.048 0.000 2.286 113 Q HA 0.430 4.792 4.340 0.036 0.000 0.265 113 Q C -0.328 175.698 176.000 0.043 0.000 1.080 113 Q CA -0.397 55.429 55.803 0.039 0.000 0.906 113 Q CB 0.892 29.640 28.738 0.016 0.000 1.227 113 Q HN 0.555 nan 8.270 nan 0.000 0.409 114 V N 0.457 120.406 119.914 0.058 0.000 2.531 114 V HA 0.494 4.636 4.120 0.036 0.000 0.301 114 V C -0.334 175.792 176.094 0.052 0.000 1.034 114 V CA -1.212 61.124 62.300 0.060 0.000 0.865 114 V CB 1.676 33.547 31.823 0.081 0.000 0.995 114 V HN 0.578 nan 8.190 nan 0.000 0.424 115 N N 3.670 122.389 118.700 0.032 0.000 2.408 115 N HA 0.460 5.222 4.740 0.036 0.000 0.260 115 N C -2.712 172.821 175.510 0.039 0.000 1.242 115 N CA -1.519 51.543 53.050 0.019 0.000 0.959 115 N CB 1.007 39.499 38.487 0.009 0.000 1.201 115 N HN 0.446 nan 8.380 nan 0.000 0.511 116 P HA 0.041 nan 4.420 nan 0.000 0.262 116 P C 0.578 177.900 177.300 0.036 0.000 1.182 116 P CA 0.934 64.061 63.100 0.045 0.000 0.761 116 P CB 0.228 31.948 31.700 0.035 0.000 0.795 117 G N 1.633 110.456 108.800 0.039 0.000 2.176 117 G HA2 -0.187 3.795 3.960 0.036 0.000 0.232 117 G HA3 -0.187 3.795 3.960 0.036 0.000 0.232 117 G C -0.026 174.894 174.900 0.034 0.000 0.986 117 G CA -0.333 44.787 45.100 0.032 0.000 0.643 117 G HN 0.531 nan 8.290 nan 0.000 0.522 118 E N 0.051 120.276 120.200 0.041 0.000 2.299 118 E HA 0.645 5.016 4.350 0.036 0.000 0.260 118 E C -0.028 176.602 176.600 0.049 0.000 0.944 118 E CA -0.550 55.875 56.400 0.041 0.000 0.815 118 E CB 1.562 31.286 29.700 0.040 0.000 1.252 118 E HN 0.570 nan 8.360 nan 0.000 0.418 119 E N -0.204 120.024 120.200 0.047 0.000 2.449 119 E HA 0.651 5.023 4.350 0.036 0.000 0.278 119 E C -1.243 175.387 176.600 0.051 0.000 0.992 119 E CA -0.770 55.661 56.400 0.053 0.000 0.807 119 E CB 2.518 32.246 29.700 0.047 0.000 1.350 119 E HN 0.352 nan 8.360 nan 0.000 0.462 120 T N -0.366 114.222 114.554 0.058 0.000 2.802 120 T HA 0.495 4.867 4.350 0.036 0.000 0.311 120 T C -1.636 173.100 174.700 0.061 0.000 1.405 120 T CA -0.401 61.733 62.100 0.056 0.000 1.016 120 T CB 2.084 70.989 68.868 0.061 0.000 1.352 120 T HN 0.491 nan 8.240 nan 0.000 0.498 121 T N 2.789 117.376 114.554 0.055 0.000 2.937 121 T HA 0.628 4.999 4.350 0.036 0.000 0.297 121 T C -1.316 173.421 174.700 0.062 0.000 0.991 121 T CA -0.462 61.672 62.100 0.056 0.000 0.990 121 T CB 1.165 70.054 68.868 0.036 0.000 0.991 121 T HN 0.593 nan 8.240 nan 0.000 0.440 122 L N 3.140 124.413 121.223 0.084 0.000 2.334 122 L HA 0.824 5.186 4.340 0.036 0.000 0.276 122 L C -0.353 176.573 176.870 0.092 0.000 1.014 122 L CA -0.616 54.285 54.840 0.102 0.000 0.815 122 L CB 1.506 43.654 42.059 0.148 0.000 1.268 122 L HN 0.613 nan 8.230 nan 0.000 0.428 123 R N 3.995 124.550 120.500 0.093 0.000 2.621 123 R HA 0.720 5.082 4.340 0.036 0.000 0.292 123 R C -1.884 174.508 176.300 0.153 0.000 0.969 123 R CA -0.563 55.572 56.100 0.058 0.000 0.887 123 R CB 1.412 31.732 30.300 0.033 0.000 1.180 123 R HN 0.665 nan 8.270 nan 0.000 0.450 124 F N 0.432 120.363 119.950 -0.032 0.000 2.631 124 F HA 0.491 5.040 4.527 0.036 0.000 0.308 124 F C -1.517 174.218 175.800 -0.109 0.000 1.097 124 F CA -1.194 56.765 58.000 -0.068 0.000 0.952 124 F CB 1.429 40.329 39.000 -0.166 0.000 1.307 124 F HN 0.342 nan 8.300 nan 0.000 0.450 125 K N 2.269 122.683 120.400 0.022 0.000 2.227 125 K HA 0.718 5.060 4.320 0.036 0.000 0.280 125 K C -0.492 176.033 176.600 -0.126 0.000 1.041 125 K CA -0.628 55.456 56.287 -0.339 0.000 0.905 125 K CB 1.373 33.638 32.500 -0.393 0.000 1.068 125 K HN 0.948 nan 8.250 nan 0.000 0.470 126 A N 3.776 126.442 122.820 -0.256 0.000 2.922 126 A HA 0.081 4.423 4.320 0.036 0.000 0.298 126 A C 0.969 178.502 177.584 -0.085 0.000 1.588 126 A CA -0.331 51.654 52.037 -0.086 0.000 1.288 126 A CB -0.585 18.343 19.000 -0.119 0.000 1.130 126 A HN 0.913 nan 8.150 nan 0.000 0.557 127 T N -1.171 113.347 114.554 -0.060 0.000 3.088 127 T HA 0.133 4.505 4.350 0.036 0.000 0.259 127 T C 0.607 175.313 174.700 0.009 0.000 1.122 127 T CA 0.720 62.796 62.100 -0.040 0.000 1.095 127 T CB -0.162 68.685 68.868 -0.035 0.000 0.930 127 T HN 0.504 nan 8.240 nan 0.000 0.508 128 K N 2.437 122.859 120.400 0.036 0.000 2.345 128 K HA 0.484 4.826 4.320 0.036 0.000 0.255 128 K C -3.022 173.706 176.600 0.213 0.000 0.934 128 K CA -2.458 53.905 56.287 0.126 0.000 0.801 128 K CB 2.248 34.859 32.500 0.185 0.000 1.137 128 K HN 0.071 nan 8.250 nan 0.000 0.424 129 P HA 0.359 nan 4.420 nan 0.000 0.282 129 P C -0.287 177.023 177.300 0.017 0.000 1.249 129 P CA -0.106 63.100 63.100 0.177 0.000 0.806 129 P CB 1.567 33.373 31.700 0.177 0.000 0.984 130 G N 0.456 109.161 108.800 -0.157 0.000 2.368 130 G HA2 0.311 4.293 3.960 0.036 0.000 0.302 130 G HA3 0.311 4.293 3.960 0.036 0.000 0.302 130 G C -1.290 173.178 174.900 -0.720 0.000 1.329 130 G CA -0.470 44.029 45.100 -1.002 0.000 0.935 130 G HN 0.454 nan 8.290 nan 0.000 0.590 131 V N -1.712 117.673 119.914 -0.882 0.000 2.427 131 V HA 0.905 5.047 4.120 0.036 0.000 0.286 131 V C -0.431 175.342 176.094 -0.535 0.000 1.034 131 V CA -0.879 61.178 62.300 -0.405 0.000 0.893 131 V CB 0.760 32.444 31.823 -0.230 0.000 0.982 131 V HN 0.706 nan 8.190 nan 0.000 0.452 132 F N 1.679 121.596 119.950 -0.056 0.000 2.603 132 F HA 0.734 5.289 4.527 0.047 0.000 0.317 132 F C 0.085 175.866 175.800 -0.032 0.000 1.066 132 F CA -1.040 56.967 58.000 0.012 0.000 0.941 132 F CB 2.181 41.232 39.000 0.084 0.000 1.291 132 F HN 0.350 nan 8.300 nan 0.000 0.472 133 V N 1.722 121.705 119.914 0.115 0.000 2.743 133 V HA 0.334 4.476 4.120 0.036 0.000 0.301 133 V C -1.006 174.930 176.094 -0.263 0.000 1.057 133 V CA -0.602 61.596 62.300 -0.170 0.000 1.006 133 V CB 1.311 32.964 31.823 -0.283 0.000 1.024 133 V HN 0.635 nan 8.190 nan 0.000 0.473 134 Y N 2.228 122.356 120.300 -0.286 0.000 2.462 134 Y HA 0.889 5.462 4.550 0.038 0.000 0.346 134 Y C -0.591 175.123 175.900 -0.311 0.000 0.976 134 Y CA -1.392 56.394 58.100 -0.523 0.000 1.044 134 Y CB 1.311 39.185 38.460 -0.977 0.000 1.230 134 Y HN 0.869 nan 8.280 nan 0.000 0.455 135 H N 0.140 119.180 119.070 -0.050 0.000 3.014 135 H HA 0.513 5.090 4.556 0.035 0.000 0.337 135 H C -1.438 174.038 175.328 0.248 0.000 1.320 135 H CA -1.563 54.571 56.048 0.144 0.000 1.128 135 H CB 0.799 30.581 29.762 0.033 0.000 1.862 135 H HN 1.113 nan 8.280 nan 0.000 0.536 136 C N 1.741 121.345 119.300 0.506 0.000 2.644 136 C HA 0.766 5.248 4.460 0.036 0.000 0.417 136 C C 0.741 175.911 174.990 0.300 0.000 1.304 136 C CA 0.611 59.839 59.018 0.350 0.000 2.035 136 C CB -1.175 26.712 27.740 0.246 0.000 2.673 136 C HN 0.960 nan 8.230 nan 0.000 0.602 137 A N 6.881 129.789 122.820 0.148 0.000 3.409 137 A HA 0.541 4.883 4.320 0.036 0.000 0.282 137 A C -2.866 174.718 177.584 -0.000 0.000 1.064 137 A CA -0.740 51.370 52.037 0.123 0.000 0.889 137 A CB 0.143 19.243 19.000 0.166 0.000 1.251 137 A HN 0.751 nan 8.150 nan 0.000 0.538 138 P HA 0.308 nan 4.420 nan 0.000 0.281 138 P C -0.067 177.175 177.300 -0.096 0.000 1.252 138 P CA -0.099 62.905 63.100 -0.160 0.000 0.778 138 P CB 0.783 32.267 31.700 -0.360 0.000 0.895 139 E N 2.794 122.964 120.200 -0.050 0.000 2.694 139 E HA 0.160 4.532 4.350 0.036 0.000 0.250 139 E C 1.417 178.005 176.600 -0.019 0.000 0.963 139 E CA 1.729 58.117 56.400 -0.020 0.000 0.949 139 E CB -0.927 28.765 29.700 -0.013 0.000 0.911 139 E HN 0.756 nan 8.360 nan 0.000 0.500 140 G N 4.414 113.220 108.800 0.009 0.000 2.253 140 G HA2 -0.251 3.731 3.960 0.036 0.000 0.251 140 G HA3 -0.251 3.731 3.960 0.036 0.000 0.251 140 G C 0.567 175.506 174.900 0.066 0.000 0.998 140 G CA 0.536 45.655 45.100 0.030 0.000 0.621 140 G HN 0.489 nan 8.290 nan 0.000 0.524 141 M N 0.891 120.518 119.600 0.046 0.000 2.603 141 M HA 0.338 4.840 4.480 0.036 0.000 0.380 141 M C 1.873 178.274 176.300 0.168 0.000 1.158 141 M CA -0.002 55.399 55.300 0.168 0.000 0.921 141 M CB 0.260 32.953 32.600 0.154 0.000 1.417 141 M HN 0.052 nan 8.290 nan 0.000 0.523 142 V N 2.673 122.647 119.914 0.100 0.000 2.219 142 V HA -0.187 3.955 4.120 0.036 0.000 0.248 142 V C -0.105 176.086 176.094 0.162 0.000 1.053 142 V CA 2.363 64.726 62.300 0.105 0.000 1.009 142 V CB -2.012 29.869 31.823 0.097 0.000 0.636 142 V HN 0.280 nan 8.190 nan 0.000 0.445 143 P HA -0.213 nan 4.420 nan 0.000 0.219 143 P C 1.433 178.886 177.300 0.254 0.000 1.146 143 P CA 1.833 65.017 63.100 0.139 0.000 0.808 143 P CB -0.176 31.570 31.700 0.077 0.000 0.779 144 W N 1.196 122.592 121.300 0.160 0.000 2.381 144 W HA -0.113 4.568 4.660 0.035 0.000 0.301 144 W C 2.429 179.092 176.519 0.239 0.000 1.205 144 W CA 1.439 58.914 57.345 0.217 0.000 1.285 144 W CB -1.210 28.440 29.460 0.316 0.000 1.133 144 W HN 0.103 nan 8.180 nan 0.000 0.521 145 H N -1.522 117.526 119.070 -0.037 0.000 2.403 145 H HA -0.088 4.490 4.556 0.036 0.000 0.298 145 H C 2.178 177.468 175.328 -0.062 0.000 1.059 145 H CA 1.569 57.516 56.048 -0.169 0.000 1.363 145 H CB -0.172 29.547 29.762 -0.071 0.000 1.410 145 H HN -0.033 nan 8.280 nan 0.000 0.528 146 V N 1.008 121.007 119.914 0.141 0.000 2.307 146 V HA -0.205 3.937 4.120 0.036 0.000 0.245 146 V C 2.653 178.776 176.094 0.047 0.000 1.045 146 V CA 2.223 64.562 62.300 0.065 0.000 1.024 146 V CB -0.613 31.194 31.823 -0.027 0.000 0.651 146 V HN 0.604 nan 8.190 nan 0.000 0.449 147 T N -3.190 111.427 114.554 0.105 0.000 3.160 147 T HA -0.017 4.355 4.350 0.036 0.000 0.257 147 T C 1.408 176.251 174.700 0.238 0.000 1.147 147 T CA 1.047 63.250 62.100 0.171 0.000 1.064 147 T CB -0.081 68.968 68.868 0.301 0.000 0.949 147 T HN 0.325 nan 8.240 nan 0.000 0.526 148 S N 0.474 116.249 115.700 0.126 0.000 2.577 148 S HA 0.493 4.985 4.470 0.036 0.000 0.219 148 S C 1.592 176.275 174.600 0.139 0.000 0.962 148 S CA 0.049 58.322 58.200 0.121 0.000 0.921 148 S CB 0.027 63.110 63.200 -0.194 0.000 0.789 148 S HN 0.934 nan 8.310 nan 0.000 0.497 149 G N 1.561 110.410 108.800 0.083 0.000 2.144 149 G HA2 -0.231 3.751 3.960 0.036 0.000 0.218 149 G HA3 -0.231 3.751 3.960 0.036 0.000 0.218 149 G C 0.133 175.029 174.900 -0.008 0.000 0.988 149 G CA -0.106 45.011 45.100 0.028 0.000 0.659 149 G HN 0.466 nan 8.290 nan 0.000 0.522 150 M N 1.689 121.271 119.600 -0.029 0.000 3.396 150 M HA 0.420 4.922 4.480 0.036 0.000 0.255 150 M C 0.215 176.646 176.300 0.219 0.000 1.398 150 M CA 0.010 55.280 55.300 -0.050 0.000 1.554 150 M CB -0.518 31.953 32.600 -0.215 0.000 1.070 150 M HN 0.567 nan 8.290 nan 0.000 0.587 151 N N 0.021 118.868 118.700 0.245 0.000 2.859 151 N HA 0.871 5.633 4.740 0.036 0.000 0.250 151 N C -0.824 174.610 175.510 -0.126 0.000 1.341 151 N CA -0.954 52.167 53.050 0.118 0.000 0.881 151 N CB 1.365 39.863 38.487 0.018 0.000 1.516 151 N HN 0.196 nan 8.380 nan 0.000 0.503 152 G N -0.838 107.525 108.800 -0.728 0.000 2.772 152 G HA2 0.886 4.868 3.960 0.036 0.000 0.284 152 G HA3 0.886 4.868 3.960 0.036 0.000 0.284 152 G C -1.835 172.511 174.900 -0.923 0.000 1.217 152 G CA -0.315 44.303 45.100 -0.802 0.000 0.831 152 G HN 1.073 nan 8.290 nan 0.000 0.523 153 A N -0.962 121.444 122.820 -0.691 0.000 2.594 153 A HA 0.763 5.105 4.320 0.036 0.000 0.295 153 A C -1.690 175.874 177.584 -0.035 0.000 1.071 153 A CA -0.427 51.412 52.037 -0.330 0.000 0.685 153 A CB 1.560 20.349 19.000 -0.352 0.000 1.285 153 A HN 1.549 nan 8.150 nan 0.000 0.405 154 I N 1.318 121.970 120.570 0.136 0.000 2.509 154 I HA 0.697 4.889 4.170 0.036 0.000 0.293 154 I C -0.775 175.416 176.117 0.123 0.000 1.020 154 I CA -1.033 60.365 61.300 0.162 0.000 1.088 154 I CB 1.536 39.724 38.000 0.313 0.000 1.267 154 I HN 0.826 nan 8.210 nan 0.000 0.430 155 M N 8.171 127.788 119.600 0.028 0.000 2.167 155 M HA 0.459 4.961 4.480 0.036 0.000 0.333 155 M C -1.771 174.565 176.300 0.059 0.000 1.030 155 M CA -0.643 54.675 55.300 0.031 0.000 0.963 155 M CB 1.320 33.883 32.600 -0.063 0.000 1.589 155 M HN 0.415 nan 8.290 nan 0.000 0.431 156 V N 7.130 127.135 119.914 0.153 0.000 2.294 156 V HA 0.320 4.462 4.120 0.036 0.000 0.272 156 V C -0.049 176.136 176.094 0.151 0.000 1.027 156 V CA -0.564 61.812 62.300 0.128 0.000 0.823 156 V CB 0.720 32.669 31.823 0.210 0.000 1.030 156 V HN 0.818 nan 8.190 nan 0.000 0.457 157 L N 7.308 128.538 121.223 0.012 0.000 2.380 157 L HA 0.362 4.723 4.340 0.036 0.000 0.273 157 L C -2.133 174.805 176.870 0.113 0.000 1.138 157 L CA -1.606 53.246 54.840 0.021 0.000 0.832 157 L CB 1.159 43.120 42.059 -0.164 0.000 1.124 157 L HN 0.359 nan 8.230 nan 0.000 0.454 158 P HA 0.081 nan 4.420 nan 0.000 0.269 158 P C 0.039 177.433 177.300 0.158 0.000 1.209 158 P CA -0.126 63.039 63.100 0.109 0.000 0.776 158 P CB 0.511 32.239 31.700 0.047 0.000 0.876 159 R N 1.635 122.209 120.500 0.123 0.000 2.241 159 R HA -0.112 4.250 4.340 0.036 0.000 0.224 159 R C 0.587 176.897 176.300 0.017 0.000 1.101 159 R CA 1.393 57.538 56.100 0.076 0.000 0.995 159 R CB -0.409 29.894 30.300 0.005 0.000 0.870 159 R HN 0.617 nan 8.270 nan 0.000 0.463 160 D N -0.800 119.612 120.400 0.019 0.000 2.463 160 D HA 0.167 4.829 4.640 0.036 0.000 0.224 160 D C 0.799 177.087 176.300 -0.020 0.000 1.174 160 D CA 0.273 54.266 54.000 -0.012 0.000 0.829 160 D CB 0.054 40.843 40.800 -0.019 0.000 0.993 160 D HN 0.163 nan 8.370 nan 0.000 0.497 161 G N 0.447 109.250 108.800 0.004 0.000 2.697 161 G HA2 -0.236 3.746 3.960 0.036 0.000 0.240 161 G HA3 -0.236 3.746 3.960 0.036 0.000 0.240 161 G C -0.450 174.368 174.900 -0.137 0.000 1.346 161 G CA -0.306 44.766 45.100 -0.047 0.000 0.887 161 G HN 0.344 nan 8.290 nan 0.000 0.569 162 L N 0.281 121.382 121.223 -0.203 0.000 2.436 162 L HA 0.562 4.924 4.340 0.036 0.000 0.265 162 L C 0.422 177.185 176.870 -0.178 0.000 1.168 162 L CA -0.423 54.243 54.840 -0.291 0.000 0.815 162 L CB 0.894 42.744 42.059 -0.349 0.000 1.109 162 L HN 0.450 nan 8.230 nan 0.000 0.462 163 K N 0.978 121.305 120.400 -0.121 0.000 2.477 163 K HA 0.354 4.696 4.320 0.036 0.000 0.255 163 K C -1.005 175.542 176.600 -0.089 0.000 0.952 163 K CA -0.856 55.375 56.287 -0.094 0.000 0.826 163 K CB 1.974 34.454 32.500 -0.034 0.000 1.331 163 K HN 0.561 nan 8.250 nan 0.000 0.437 164 D N -0.112 120.151 120.400 -0.227 0.000 2.478 164 D HA -0.009 4.653 4.640 0.036 0.000 0.274 164 D C 1.014 177.245 176.300 -0.115 0.000 1.234 164 D CA -0.230 53.564 54.000 -0.343 0.000 1.069 164 D CB 0.379 40.912 40.800 -0.445 0.000 1.113 164 D HN 0.493 nan 8.370 nan 0.000 0.571 165 E N 0.125 120.290 120.200 -0.059 0.000 2.267 165 E HA -0.268 4.103 4.350 0.036 0.000 0.197 165 E C 0.736 177.331 176.600 -0.008 0.000 0.998 165 E CA 1.257 57.649 56.400 -0.014 0.000 0.830 165 E CB -0.309 29.395 29.700 0.006 0.000 0.751 165 E HN 0.520 nan 8.360 nan 0.000 0.491 166 K N -0.495 119.893 120.400 -0.019 0.000 2.372 166 K HA 0.252 4.594 4.320 0.036 0.000 0.200 166 K C 0.855 177.443 176.600 -0.020 0.000 1.022 166 K CA 0.425 56.703 56.287 -0.015 0.000 1.125 166 K CB 0.838 33.330 32.500 -0.014 0.000 0.855 166 K HN 0.280 nan 8.250 nan 0.000 0.524 167 G N 1.267 110.052 108.800 -0.026 0.000 2.157 167 G HA2 -0.302 3.680 3.960 0.036 0.000 0.248 167 G HA3 -0.302 3.680 3.960 0.036 0.000 0.248 167 G C -0.216 174.658 174.900 -0.044 0.000 0.979 167 G CA -0.126 44.960 45.100 -0.024 0.000 0.650 167 G HN 0.341 nan 8.290 nan 0.000 0.529 168 Q N 0.551 120.311 119.800 -0.065 0.000 2.259 168 Q HA 0.455 4.817 4.340 0.036 0.000 0.246 168 Q C -2.436 173.494 176.000 -0.118 0.000 0.920 168 Q CA -1.955 53.801 55.803 -0.078 0.000 0.895 168 Q CB 1.180 29.875 28.738 -0.072 0.000 1.220 168 Q HN 0.165 nan 8.270 nan 0.000 0.439 169 P HA 0.000 nan 4.420 nan 0.000 0.268 169 P C -1.081 176.114 177.300 -0.174 0.000 1.204 169 P CA 0.447 63.474 63.100 -0.122 0.000 0.768 169 P CB 0.465 32.114 31.700 -0.085 0.000 0.842 170 L N 3.125 124.221 121.223 -0.212 0.000 2.356 170 L HA 0.445 4.807 4.340 0.036 0.000 0.277 170 L C -0.127 176.695 176.870 -0.081 0.000 0.996 170 L CA -0.233 54.425 54.840 -0.303 0.000 0.822 170 L CB 2.003 43.703 42.059 -0.597 0.000 1.256 170 L HN 0.254 nan 8.230 nan 0.000 0.413 171 T N 1.848 116.447 114.554 0.075 0.000 2.809 171 T HA 0.472 4.844 4.350 0.036 0.000 0.284 171 T C -0.738 174.127 174.700 0.274 0.000 0.992 171 T CA -0.453 61.681 62.100 0.056 0.000 0.957 171 T CB 0.756 69.606 68.868 -0.030 0.000 0.942 171 T HN 0.306 nan 8.240 nan 0.000 0.439 172 Y N 0.661 121.104 120.300 0.237 0.000 2.335 172 Y HA 0.600 5.172 4.550 0.037 0.000 0.323 172 Y C 0.634 176.535 175.900 0.003 0.000 1.224 172 Y CA -1.149 56.991 58.100 0.067 0.000 1.241 172 Y CB 0.703 39.153 38.460 -0.017 0.000 1.235 172 Y HN 0.417 nan 8.280 nan 0.000 0.492 173 D N 0.552 121.029 120.400 0.128 0.000 2.323 173 D HA 0.088 4.750 4.640 0.036 0.000 0.218 173 D C -0.142 176.215 176.300 0.095 0.000 0.973 173 D CA 0.887 54.925 54.000 0.064 0.000 0.890 173 D CB 0.457 41.282 40.800 0.041 0.000 1.011 173 D HN 0.529 nan 8.370 nan 0.000 0.499 174 K N 0.317 120.776 120.400 0.099 0.000 2.435 174 K HA 0.610 4.952 4.320 0.036 0.000 0.251 174 K C -1.055 175.482 176.600 -0.105 0.000 0.954 174 K CA -0.660 55.609 56.287 -0.031 0.000 0.820 174 K CB 3.288 35.728 32.500 -0.100 0.000 1.292 174 K HN -0.103 nan 8.250 nan 0.000 0.436 175 I N 1.729 122.132 120.570 -0.278 0.000 2.619 175 I HA 0.433 4.625 4.170 0.036 0.000 0.292 175 I C -1.891 173.999 176.117 -0.379 0.000 1.100 175 I CA -0.715 60.397 61.300 -0.313 0.000 1.043 175 I CB 1.252 39.074 38.000 -0.297 0.000 1.239 175 I HN 0.571 nan 8.210 nan 0.000 0.420 176 Y N 6.162 126.450 120.300 -0.021 0.000 2.512 176 Y HA 0.429 5.000 4.550 0.034 0.000 0.348 176 Y C -1.158 174.749 175.900 0.011 0.000 0.990 176 Y CA -0.658 57.413 58.100 -0.049 0.000 1.033 176 Y CB 1.782 40.169 38.460 -0.122 0.000 1.259 176 Y HN 0.415 nan 8.280 nan 0.000 0.461 177 Y N 2.589 122.905 120.300 0.025 0.000 2.334 177 Y HA 0.673 5.243 4.550 0.033 0.000 0.336 177 Y C -1.384 174.433 175.900 -0.138 0.000 0.960 177 Y CA -1.955 56.117 58.100 -0.048 0.000 1.164 177 Y CB 0.820 39.261 38.460 -0.032 0.000 1.155 177 Y HN 0.343 nan 8.280 nan 0.000 0.478 178 V N 6.303 126.015 119.914 -0.337 0.000 2.328 178 V HA 0.555 4.697 4.120 0.036 0.000 0.278 178 V C 0.459 176.046 176.094 -0.845 0.000 1.021 178 V CA -0.566 61.339 62.300 -0.658 0.000 0.838 178 V CB 1.208 32.615 31.823 -0.693 0.000 0.999 178 V HN 0.980 nan 8.190 nan 0.000 0.447 179 G N 3.393 111.665 108.800 -0.881 0.000 2.319 179 G HA2 0.531 4.512 3.960 0.036 0.000 0.308 179 G HA3 0.531 4.512 3.960 0.036 0.000 0.308 179 G C -0.485 174.208 174.900 -0.344 0.000 1.117 179 G CA -0.326 44.416 45.100 -0.597 0.000 0.903 179 G HN 0.731 nan 8.290 nan 0.000 0.436 180 E N 1.572 121.647 120.200 -0.208 0.000 2.197 180 E HA 0.410 4.781 4.350 0.036 0.000 0.281 180 E C -0.605 175.959 176.600 -0.060 0.000 0.995 180 E CA -0.638 55.779 56.400 0.029 0.000 0.808 180 E CB 1.127 30.984 29.700 0.262 0.000 1.093 180 E HN 0.355 nan 8.360 nan 0.000 0.394 181 Q N 3.670 123.380 119.800 -0.151 0.000 2.330 181 Q HA 0.206 4.568 4.340 0.036 0.000 0.269 181 Q C -1.760 173.962 176.000 -0.463 0.000 1.022 181 Q CA -0.829 54.743 55.803 -0.385 0.000 0.796 181 Q CB 1.324 29.654 28.738 -0.679 0.000 1.271 181 Q HN 0.557 nan 8.270 nan 0.000 0.450 182 D N 3.297 123.492 120.400 -0.342 0.000 2.232 182 D HA 0.309 4.971 4.640 0.036 0.000 0.242 182 D C -0.861 175.272 176.300 -0.278 0.000 1.093 182 D CA -0.173 53.666 54.000 -0.269 0.000 0.845 182 D CB 0.484 41.218 40.800 -0.111 0.000 1.124 182 D HN 0.226 nan 8.370 nan 0.000 0.467 183 F N 1.026 120.844 119.950 -0.221 0.000 2.508 183 F HA 0.338 4.889 4.527 0.040 0.000 0.325 183 F C -0.439 175.175 175.800 -0.310 0.000 1.090 183 F CA -1.087 56.838 58.000 -0.124 0.000 0.945 183 F CB 1.607 40.529 39.000 -0.128 0.000 1.156 183 F HN 0.193 nan 8.300 nan 0.000 0.463 184 Y N 1.913 122.390 120.300 0.295 0.000 2.837 184 Y HA 0.444 5.015 4.550 0.034 0.000 0.356 184 Y C -0.418 175.595 175.900 0.188 0.000 1.035 184 Y CA -1.022 57.206 58.100 0.212 0.000 1.165 184 Y CB 0.670 39.232 38.460 0.171 0.000 1.147 184 Y HN 0.161 nan 8.280 nan 0.000 0.628 185 V N 4.229 124.282 119.914 0.233 0.000 2.470 185 V HA 0.163 4.305 4.120 0.036 0.000 0.276 185 V C -1.980 174.315 176.094 0.335 0.000 1.040 185 V CA -1.889 60.529 62.300 0.197 0.000 1.008 185 V CB 0.495 32.272 31.823 -0.076 0.000 0.990 185 V HN 0.400 nan 8.190 nan 0.000 0.477 186 P HA 0.199 nan 4.420 nan 0.000 0.267 186 P C -0.439 177.027 177.300 0.277 0.000 1.200 186 P CA 0.050 63.318 63.100 0.281 0.000 0.772 186 P CB 0.539 32.431 31.700 0.321 0.000 0.855 187 K N 1.530 122.035 120.400 0.175 0.000 2.395 187 K HA 0.318 4.660 4.320 0.036 0.000 0.247 187 K C -0.292 176.328 176.600 0.033 0.000 0.973 187 K CA -0.869 55.466 56.287 0.080 0.000 0.828 187 K CB 1.455 33.959 32.500 0.007 0.000 1.272 187 K HN 0.477 nan 8.250 nan 0.000 0.439 188 D N 0.076 120.468 120.400 -0.014 0.000 2.447 188 D HA -0.008 4.654 4.640 0.036 0.000 0.265 188 D C 0.690 176.973 176.300 -0.029 0.000 1.250 188 D CA -0.068 53.920 54.000 -0.019 0.000 1.046 188 D CB 0.518 41.298 40.800 -0.034 0.000 1.095 188 D HN 0.505 nan 8.370 nan 0.000 0.555 189 E N -0.882 119.303 120.200 -0.025 0.000 2.118 189 E HA -0.170 4.202 4.350 0.036 0.000 0.195 189 E C 1.766 178.344 176.600 -0.037 0.000 0.992 189 E CA 1.303 57.688 56.400 -0.025 0.000 0.804 189 E CB -0.170 29.518 29.700 -0.020 0.000 0.741 189 E HN 0.581 nan 8.360 nan 0.000 0.458 190 A N -0.426 122.365 122.820 -0.049 0.000 2.123 190 A HA 0.186 4.528 4.320 0.036 0.000 0.214 190 A C 1.710 179.242 177.584 -0.088 0.000 1.152 190 A CA 1.117 53.119 52.037 -0.060 0.000 0.728 190 A CB 0.148 19.113 19.000 -0.057 0.000 0.814 190 A HN 0.365 nan 8.150 nan 0.000 0.464 191 G N -1.031 107.702 108.800 -0.112 0.000 2.184 191 G HA2 -0.178 3.804 3.960 0.036 0.000 0.206 191 G HA3 -0.178 3.804 3.960 0.036 0.000 0.206 191 G C -0.235 174.469 174.900 -0.327 0.000 0.995 191 G CA -0.090 44.900 45.100 -0.184 0.000 0.651 191 G HN 0.426 nan 8.290 nan 0.000 0.511 192 N N 0.420 118.974 118.700 -0.243 0.000 2.529 192 N HA 0.411 5.173 4.740 0.036 0.000 0.278 192 N C -0.262 175.099 175.510 -0.249 0.000 1.146 192 N CA -0.032 52.856 53.050 -0.270 0.000 0.980 192 N CB 0.531 38.943 38.487 -0.124 0.000 1.124 192 N HN 0.148 nan 8.380 nan 0.000 0.458 193 Y N 1.039 121.346 120.300 0.012 0.000 2.411 193 Y HA 0.077 4.649 4.550 0.036 0.000 0.333 193 Y C 1.073 176.963 175.900 -0.018 0.000 1.186 193 Y CA 0.138 58.253 58.100 0.025 0.000 1.381 193 Y CB 0.403 38.893 38.460 0.049 0.000 1.273 193 Y HN 0.255 nan 8.280 nan 0.000 0.546 194 K N 2.354 122.841 120.400 0.146 0.000 2.107 194 K HA 0.400 4.741 4.320 0.036 0.000 0.251 194 K C -0.685 175.821 176.600 -0.156 0.000 1.012 194 K CA -0.564 55.681 56.287 -0.070 0.000 0.920 194 K CB 0.658 33.079 32.500 -0.131 0.000 1.033 194 K HN 0.502 nan 8.250 nan 0.000 0.478 195 K N 1.268 121.444 120.400 -0.373 0.000 2.375 195 K HA 0.415 4.757 4.320 0.036 0.000 0.249 195 K C -1.340 174.937 176.600 -0.537 0.000 0.942 195 K CA -0.785 55.343 56.287 -0.266 0.000 0.806 195 K CB 1.570 34.003 32.500 -0.111 0.000 1.227 195 K HN 0.349 nan 8.250 nan 0.000 0.430 196 Y N 0.025 120.426 120.300 0.169 0.000 2.570 196 Y HA 0.197 4.769 4.550 0.036 0.000 0.345 196 Y C 1.243 177.276 175.900 0.222 0.000 1.014 196 Y CA -0.842 57.351 58.100 0.155 0.000 1.063 196 Y CB 1.839 40.368 38.460 0.116 0.000 1.272 196 Y HN 0.648 nan 8.280 nan 0.000 0.477 197 E N 0.172 120.517 120.200 0.241 0.000 2.051 197 E HA -0.031 4.341 4.350 0.036 0.000 0.189 197 E C 0.036 176.662 176.600 0.043 0.000 0.979 197 E CA 1.421 57.916 56.400 0.159 0.000 0.803 197 E CB 0.321 30.077 29.700 0.094 0.000 0.761 197 E HN 0.728 nan 8.360 nan 0.000 0.451 198 T N -3.344 111.122 114.554 -0.147 0.000 2.916 198 T HA 0.281 4.653 4.350 0.036 0.000 0.292 198 T C -2.422 171.955 174.700 -0.539 0.000 1.064 198 T CA -1.951 59.935 62.100 -0.358 0.000 1.011 198 T CB 1.773 70.581 68.868 -0.101 0.000 1.152 198 T HN -0.312 nan 8.240 nan 0.000 0.510 199 P HA 0.013 nan 4.420 nan 0.000 0.215 199 P C 1.864 179.269 177.300 0.175 0.000 1.153 199 P CA 1.453 64.501 63.100 -0.087 0.000 0.853 199 P CB -0.410 31.271 31.700 -0.031 0.000 0.788 200 G N -0.135 108.735 108.800 0.116 0.000 2.442 200 G HA2 -0.301 3.681 3.960 0.036 0.000 0.219 200 G HA3 -0.301 3.681 3.960 0.036 0.000 0.219 200 G C 1.584 176.489 174.900 0.007 0.000 1.141 200 G CA 0.657 45.824 45.100 0.112 0.000 0.763 200 G HN 0.308 nan 8.290 nan 0.000 0.554 201 E N 0.317 120.499 120.200 -0.029 0.000 2.150 201 E HA -0.001 4.371 4.350 0.036 0.000 0.193 201 E C 2.648 179.096 176.600 -0.254 0.000 0.985 201 E CA 0.776 57.162 56.400 -0.023 0.000 0.814 201 E CB -0.143 29.625 29.700 0.113 0.000 0.752 201 E HN 0.395 nan 8.360 nan 0.000 0.466 202 A N 0.066 122.573 122.820 -0.522 0.000 2.067 202 A HA -0.122 4.220 4.320 0.036 0.000 0.217 202 A C 1.789 179.019 177.584 -0.590 0.000 1.156 202 A CA 0.591 51.960 52.037 -1.114 0.000 0.683 202 A CB -0.603 17.913 19.000 -0.808 0.000 0.808 202 A HN 0.477 nan 8.150 nan 0.000 0.455 203 Y N 2.297 122.235 120.300 -0.604 0.000 2.002 203 Y HA -0.373 4.199 4.550 0.036 0.000 0.268 203 Y C 2.543 178.059 175.900 -0.639 0.000 1.177 203 Y CA 2.509 60.043 58.100 -0.942 0.000 1.111 203 Y CB -0.384 37.495 38.460 -0.969 0.000 0.952 203 Y HN 0.593 nan 8.280 nan 0.000 0.491 204 E N -0.675 119.124 120.200 -0.667 0.000 2.085 204 E HA -0.240 4.132 4.350 0.036 0.000 0.194 204 E C 1.698 178.036 176.600 -0.437 0.000 0.994 204 E CA 1.792 57.843 56.400 -0.581 0.000 0.801 204 E CB -0.781 28.751 29.700 -0.281 0.000 0.743 204 E HN 0.525 nan 8.360 nan 0.000 0.453 205 D N 1.397 121.608 120.400 -0.314 0.000 2.183 205 D HA 0.029 4.691 4.640 0.036 0.000 0.203 205 D C 1.990 178.187 176.300 -0.172 0.000 0.969 205 D CA 1.573 55.476 54.000 -0.162 0.000 0.842 205 D CB -0.299 40.506 40.800 0.008 0.000 0.957 205 D HN 0.309 nan 8.370 nan 0.000 0.484 206 A N 0.723 123.375 122.820 -0.280 0.000 1.883 206 A HA -0.175 4.167 4.320 0.036 0.000 0.217 206 A C 2.518 179.983 177.584 -0.199 0.000 1.186 206 A CA 1.404 53.340 52.037 -0.168 0.000 0.624 206 A CB -0.840 18.004 19.000 -0.260 0.000 0.822 206 A HN 0.147 nan 8.150 nan 0.000 0.444 207 V N 0.481 120.149 119.914 -0.409 0.000 2.295 207 V HA -0.273 3.869 4.120 0.036 0.000 0.246 207 V C 2.596 178.573 176.094 -0.196 0.000 1.049 207 V CA 2.375 64.476 62.300 -0.331 0.000 1.024 207 V CB -0.633 30.889 31.823 -0.501 0.000 0.648 207 V HN 0.705 nan 8.190 nan 0.000 0.447 208 K N 0.278 120.570 120.400 -0.179 0.000 2.147 208 K HA -0.159 4.182 4.320 0.036 0.000 0.205 208 K C 2.108 178.689 176.600 -0.033 0.000 1.049 208 K CA 1.547 57.777 56.287 -0.095 0.000 0.936 208 K CB -0.226 32.227 32.500 -0.079 0.000 0.722 208 K HN 0.430 nan 8.250 nan 0.000 0.446 209 A N 1.282 124.102 122.820 -0.001 0.000 1.898 209 A HA -0.108 4.234 4.320 0.036 0.000 0.216 209 A C 2.124 179.761 177.584 0.089 0.000 1.181 209 A CA 1.350 53.444 52.037 0.096 0.000 0.620 209 A CB -0.377 18.729 19.000 0.176 0.000 0.819 209 A HN 0.323 nan 8.150 nan 0.000 0.442 210 M N -0.820 118.745 119.600 -0.059 0.000 2.159 210 M HA -0.140 4.362 4.480 0.036 0.000 0.263 210 M C 2.123 178.305 176.300 -0.197 0.000 1.063 210 M CA 1.336 56.437 55.300 -0.332 0.000 1.110 210 M CB -0.330 32.063 32.600 -0.346 0.000 1.374 210 M HN 0.338 nan 8.290 nan 0.000 0.411 211 R N -0.058 120.385 120.500 -0.095 0.000 2.237 211 R HA -0.079 4.283 4.340 0.036 0.000 0.219 211 R C 2.177 178.471 176.300 -0.009 0.000 1.080 211 R CA 1.657 57.724 56.100 -0.055 0.000 0.995 211 R CB -0.737 29.534 30.300 -0.050 0.000 0.875 211 R HN 0.517 nan 8.270 nan 0.000 0.462 212 T N -1.618 112.954 114.554 0.029 0.000 3.055 212 T HA -0.014 4.358 4.350 0.036 0.000 0.265 212 T C 1.040 175.795 174.700 0.091 0.000 1.111 212 T CA 0.252 62.391 62.100 0.064 0.000 1.118 212 T CB 0.048 68.975 68.868 0.098 0.000 0.909 212 T HN 0.096 nan 8.240 nan 0.000 0.501 213 L N 0.565 121.853 121.223 0.107 0.000 4.625 213 L HA -0.130 4.232 4.340 0.036 0.000 0.428 213 L C 0.126 177.157 176.870 0.269 0.000 1.129 213 L CA 1.146 56.082 54.840 0.159 0.000 0.978 213 L CB -2.866 39.243 42.059 0.083 0.000 2.043 213 L HN 0.488 nan 8.230 nan 0.000 0.847 214 T N 0.697 115.423 114.554 0.286 0.000 2.821 214 T HA 0.542 4.914 4.350 0.036 0.000 0.307 214 T C -2.190 172.575 174.700 0.108 0.000 1.034 214 T CA -1.196 61.007 62.100 0.172 0.000 0.953 214 T CB 1.647 70.575 68.868 0.100 0.000 0.968 214 T HN -0.094 nan 8.240 nan 0.000 0.462 215 P HA 0.127 nan 4.420 nan 0.000 0.269 215 P C 1.149 178.329 177.300 -0.201 0.000 1.209 215 P CA -0.269 62.493 63.100 -0.563 0.000 0.776 215 P CB 0.537 31.944 31.700 -0.488 0.000 0.876 216 T N -1.738 112.747 114.554 -0.115 0.000 3.044 216 T HA 0.066 4.438 4.350 0.036 0.000 0.255 216 T C 0.217 174.779 174.700 -0.230 0.000 1.073 216 T CA 0.746 62.830 62.100 -0.025 0.000 1.125 216 T CB -0.441 68.527 68.868 0.167 0.000 0.908 216 T HN 0.436 nan 8.240 nan 0.000 0.480 217 H N -0.583 118.424 119.070 -0.105 0.000 2.930 217 H HA 0.705 5.282 4.556 0.036 0.000 0.371 217 H C -1.268 174.004 175.328 -0.093 0.000 1.169 217 H CA -1.082 54.927 56.048 -0.066 0.000 1.157 217 H CB 1.673 31.442 29.762 0.012 0.000 1.789 217 H HN 0.129 nan 8.280 nan 0.000 0.547 218 I N 2.722 123.289 120.570 -0.005 0.000 2.497 218 I HA 0.405 4.597 4.170 0.036 0.000 0.284 218 I C -0.747 175.269 176.117 -0.168 0.000 1.060 218 I CA -0.941 60.289 61.300 -0.118 0.000 1.071 218 I CB 1.440 39.349 38.000 -0.151 0.000 1.216 218 I HN 0.361 nan 8.210 nan 0.000 0.442 219 V N 1.737 121.564 119.914 -0.145 0.000 3.074 219 V HA 0.644 4.786 4.120 0.036 0.000 0.314 219 V C -1.025 175.061 176.094 -0.013 0.000 1.117 219 V CA -0.773 61.434 62.300 -0.155 0.000 1.014 219 V CB 2.463 34.287 31.823 0.002 0.000 1.057 219 V HN 0.321 nan 8.190 nan 0.000 0.438 220 F N 1.590 121.464 119.950 -0.126 0.000 2.421 220 F HA 0.562 5.109 4.527 0.034 0.000 0.337 220 F C 1.223 176.921 175.800 -0.170 0.000 1.105 220 F CA -0.893 57.005 58.000 -0.170 0.000 1.049 220 F CB 0.481 39.395 39.000 -0.144 0.000 1.139 220 F HN 0.941 nan 8.300 nan 0.000 0.479 221 N N 1.755 120.437 118.700 -0.029 0.000 2.740 221 N HA -0.236 4.526 4.740 0.036 0.000 0.248 221 N C 1.076 176.561 175.510 -0.043 0.000 1.062 221 N CA 0.686 53.679 53.050 -0.095 0.000 0.704 221 N CB -0.659 37.754 38.487 -0.124 0.000 0.968 221 N HN 1.152 nan 8.380 nan 0.000 0.547 222 G N -1.941 106.856 108.800 -0.005 0.000 2.212 222 G HA2 -0.108 3.874 3.960 0.036 0.000 0.266 222 G HA3 -0.108 3.874 3.960 0.036 0.000 0.266 222 G C 0.038 174.996 174.900 0.096 0.000 0.978 222 G CA 0.946 46.090 45.100 0.074 0.000 0.632 222 G HN 1.388 nan 8.290 nan 0.000 0.537 223 A N -1.476 121.364 122.820 0.034 0.000 2.608 223 A HA 0.758 5.100 4.320 0.036 0.000 0.292 223 A C -0.267 177.306 177.584 -0.019 0.000 1.066 223 A CA 0.104 52.143 52.037 0.003 0.000 0.676 223 A CB 1.134 20.110 19.000 -0.040 0.000 1.277 223 A HN 1.384 nan 8.150 nan 0.000 0.413 224 V N 1.450 121.353 119.914 -0.017 0.000 2.599 224 V HA 0.416 4.557 4.120 0.036 0.000 0.300 224 V C 1.633 177.700 176.094 -0.045 0.000 1.034 224 V CA 1.927 64.204 62.300 -0.038 0.000 1.115 224 V CB 0.427 32.247 31.823 -0.006 0.000 0.934 224 V HN 2.420 nan 8.190 nan 0.000 0.485 225 G N 4.071 112.828 108.800 -0.071 0.000 2.155 225 G HA2 -0.256 3.726 3.960 0.036 0.000 0.257 225 G HA3 -0.256 3.726 3.960 0.036 0.000 0.257 225 G C 0.990 175.865 174.900 -0.042 0.000 0.983 225 G CA 0.533 45.597 45.100 -0.060 0.000 0.676 225 G HN 1.356 nan 8.290 nan 0.000 0.528 226 A N -0.522 122.265 122.820 -0.054 0.000 1.972 226 A HA 0.288 4.630 4.320 0.036 0.000 0.219 226 A C 1.858 179.403 177.584 -0.064 0.000 1.169 226 A CA 1.576 53.562 52.037 -0.085 0.000 0.635 226 A CB -0.132 18.816 19.000 -0.087 0.000 0.810 226 A HN 0.931 nan 8.150 nan 0.000 0.446 227 L N 1.127 122.327 121.223 -0.038 0.000 3.073 227 L HA 0.204 4.566 4.340 0.036 0.000 0.242 227 L C 0.330 177.164 176.870 -0.061 0.000 1.317 227 L CA -0.082 54.728 54.840 -0.050 0.000 1.081 227 L CB -0.396 41.619 42.059 -0.073 0.000 1.456 227 L HN 0.463 nan 8.230 nan 0.000 0.525 228 T N -4.642 109.901 114.554 -0.019 0.000 2.864 228 T HA 0.783 5.155 4.350 0.036 0.000 0.289 228 T C 0.751 175.499 174.700 0.080 0.000 1.082 228 T CA 0.020 62.090 62.100 -0.049 0.000 1.009 228 T CB 2.466 71.223 68.868 -0.185 0.000 1.234 228 T HN 0.276 nan 8.240 nan 0.000 0.526 229 G N 1.096 109.979 108.800 0.137 0.000 2.629 229 G HA2 -0.338 3.644 3.960 0.036 0.000 0.313 229 G HA3 -0.338 3.644 3.960 0.036 0.000 0.313 229 G C 0.630 175.534 174.900 0.007 0.000 1.217 229 G CA 0.755 45.909 45.100 0.090 0.000 0.994 229 G HN 0.870 nan 8.290 nan 0.000 0.549 230 D N 0.673 121.012 120.400 -0.101 0.000 2.371 230 D HA -0.016 4.645 4.640 0.036 0.000 0.221 230 D C 1.449 177.523 176.300 -0.377 0.000 0.986 230 D CA 0.737 54.595 54.000 -0.236 0.000 0.899 230 D CB -0.137 40.480 40.800 -0.304 0.000 0.902 230 D HN 0.544 nan 8.370 nan 0.000 0.530 231 H N -0.611 118.467 119.070 0.013 0.000 2.549 231 H HA 0.313 4.891 4.556 0.036 0.000 0.279 231 H C 0.654 175.931 175.328 -0.085 0.000 1.018 231 H CA -0.178 55.860 56.048 -0.016 0.000 1.175 231 H CB 0.339 30.086 29.762 -0.024 0.000 1.485 231 H HN -0.011 nan 8.280 nan 0.000 0.543 232 A N 1.551 124.369 122.820 -0.004 0.000 2.507 232 A HA 0.209 4.551 4.320 0.036 0.000 0.235 232 A C 0.592 178.029 177.584 -0.245 0.000 1.070 232 A CA -0.270 51.725 52.037 -0.071 0.000 0.768 232 A CB 0.131 19.159 19.000 0.047 0.000 1.011 232 A HN 0.320 nan 8.150 nan 0.000 0.502 233 L N 1.341 122.232 121.223 -0.554 0.000 2.439 233 L HA 0.387 4.748 4.340 0.036 0.000 0.269 233 L C 0.957 177.515 176.870 -0.520 0.000 1.179 233 L CA -0.134 54.131 54.840 -0.959 0.000 0.828 233 L CB 0.756 41.646 42.059 -1.948 0.000 1.106 233 L HN 0.904 nan 8.230 nan 0.000 0.467 234 T N -0.244 114.189 114.554 -0.201 0.000 2.908 234 T HA 0.888 5.260 4.350 0.036 0.000 0.290 234 T C -0.493 174.314 174.700 0.179 0.000 1.034 234 T CA -0.654 61.470 62.100 0.041 0.000 1.010 234 T CB 2.387 71.307 68.868 0.086 0.000 1.068 234 T HN 0.837 nan 8.240 nan 0.000 0.481 235 A N 0.747 123.597 122.820 0.051 0.000 2.564 235 A HA 0.953 5.295 4.320 0.036 0.000 0.291 235 A C -1.184 176.346 177.584 -0.089 0.000 1.102 235 A CA -0.738 51.293 52.037 -0.011 0.000 0.660 235 A CB 0.857 19.774 19.000 -0.137 0.000 1.283 235 A HN 1.712 nan 8.150 nan 0.000 0.430 236 A N -0.250 122.544 122.820 -0.043 0.000 2.380 236 A HA 0.709 5.050 4.320 0.036 0.000 0.315 236 A C -0.313 177.284 177.584 0.023 0.000 1.101 236 A CA -0.521 51.511 52.037 -0.009 0.000 0.771 236 A CB 1.011 20.028 19.000 0.029 0.000 1.287 236 A HN 1.656 nan 8.150 nan 0.000 0.436 237 V N 1.475 121.420 119.914 0.051 0.000 2.720 237 V HA 0.349 4.491 4.120 0.036 0.000 0.307 237 V C 1.633 177.768 176.094 0.068 0.000 1.071 237 V CA 2.327 64.683 62.300 0.092 0.000 1.199 237 V CB 0.385 32.256 31.823 0.081 0.000 0.900 237 V HN 2.114 nan 8.190 nan 0.000 0.494 238 G N 3.581 112.418 108.800 0.061 0.000 2.234 238 G HA2 -0.197 3.785 3.960 0.036 0.000 0.235 238 G HA3 -0.197 3.785 3.960 0.036 0.000 0.235 238 G C 0.097 175.020 174.900 0.038 0.000 0.997 238 G CA 0.141 45.260 45.100 0.032 0.000 0.623 238 G HN 0.661 nan 8.290 nan 0.000 0.514 239 E N 0.566 120.810 120.200 0.074 0.000 2.331 239 E HA 0.514 4.886 4.350 0.036 0.000 0.272 239 E C 0.161 176.777 176.600 0.027 0.000 1.036 239 E CA -0.503 55.940 56.400 0.070 0.000 0.864 239 E CB 0.563 30.325 29.700 0.103 0.000 1.035 239 E HN 0.271 nan 8.360 nan 0.000 0.408 240 R N 1.386 121.863 120.500 -0.039 0.000 2.207 240 R HA 0.300 4.662 4.340 0.036 0.000 0.334 240 R C -0.915 175.201 176.300 -0.307 0.000 1.013 240 R CA -0.325 55.622 56.100 -0.255 0.000 0.858 240 R CB 1.005 31.217 30.300 -0.146 0.000 1.094 240 R HN 0.170 nan 8.270 nan 0.000 0.457 241 V N 4.611 124.293 119.914 -0.387 0.000 2.495 241 V HA 0.384 4.526 4.120 0.036 0.000 0.298 241 V C -0.819 175.085 176.094 -0.317 0.000 1.031 241 V CA -0.953 61.237 62.300 -0.183 0.000 0.871 241 V CB 1.834 33.752 31.823 0.159 0.000 0.988 241 V HN 0.500 nan 8.190 nan 0.000 0.432 242 L N 6.040 127.113 121.223 -0.249 0.000 2.287 242 L HA 0.654 5.016 4.340 0.036 0.000 0.287 242 L C -0.543 176.287 176.870 -0.066 0.000 1.022 242 L CA 0.080 54.798 54.840 -0.203 0.000 0.814 242 L CB 1.615 43.370 42.059 -0.507 0.000 1.217 242 L HN 0.467 nan 8.230 nan 0.000 0.420 243 V N 6.215 126.168 119.914 0.065 0.000 2.334 243 V HA 0.409 4.551 4.120 0.036 0.000 0.281 243 V C -0.151 176.057 176.094 0.191 0.000 1.016 243 V CA -0.702 61.678 62.300 0.134 0.000 0.832 243 V CB 1.537 33.423 31.823 0.105 0.000 0.999 243 V HN 0.495 nan 8.190 nan 0.000 0.439 244 V N 4.668 124.692 119.914 0.183 0.000 2.509 244 V HA 0.422 4.564 4.120 0.036 0.000 0.284 244 V C -0.329 175.977 176.094 0.353 0.000 1.047 244 V CA -0.427 62.012 62.300 0.232 0.000 0.952 244 V CB 1.284 33.175 31.823 0.113 0.000 0.988 244 V HN 0.950 nan 8.190 nan 0.000 0.469 245 H N 2.577 121.794 119.070 0.245 0.000 2.667 245 H HA 0.657 5.240 4.556 0.045 0.000 0.353 245 H C -0.368 175.071 175.328 0.186 0.000 1.072 245 H CA -0.233 55.939 56.048 0.208 0.000 1.214 245 H CB 1.598 31.515 29.762 0.258 0.000 1.600 245 H HN 0.790 nan 8.280 nan 0.000 0.527 246 S N 4.610 120.502 115.700 0.320 0.000 2.542 246 S HA 0.424 4.915 4.470 0.036 0.000 0.293 246 S C -1.125 173.585 174.600 0.184 0.000 1.089 246 S CA -0.985 57.361 58.200 0.243 0.000 0.961 246 S CB 2.419 65.733 63.200 0.191 0.000 1.062 246 S HN 0.611 nan 8.310 nan 0.000 0.483 247 Q N 0.942 120.826 119.800 0.140 0.000 2.444 247 Q HA 0.510 4.872 4.340 0.036 0.000 0.251 247 Q C 0.220 176.247 176.000 0.046 0.000 0.939 247 Q CA -0.383 55.473 55.803 0.089 0.000 0.740 247 Q CB 1.554 30.363 28.738 0.117 0.000 1.308 247 Q HN 0.977 nan 8.270 nan 0.000 0.461 248 A N 3.126 125.944 122.820 -0.005 0.000 2.168 248 A HA -0.060 4.282 4.320 0.036 0.000 0.215 248 A C 1.235 178.784 177.584 -0.058 0.000 1.152 248 A CA 1.668 53.674 52.037 -0.051 0.000 0.716 248 A CB 0.164 19.097 19.000 -0.112 0.000 0.794 248 A HN 0.626 nan 8.150 nan 0.000 0.465 249 N N -2.133 116.559 118.700 -0.013 0.000 2.218 249 N HA 0.149 4.911 4.740 0.036 0.000 0.224 249 N C 0.175 175.712 175.510 0.045 0.000 1.248 249 N CA 0.011 53.066 53.050 0.008 0.000 0.875 249 N CB 0.572 39.076 38.487 0.028 0.000 1.165 249 N HN 0.322 nan 8.380 nan 0.000 0.485 250 R N 0.176 120.707 120.500 0.052 0.000 2.698 250 R HA 0.282 4.643 4.340 0.036 0.000 0.275 250 R C -1.502 174.828 176.300 0.050 0.000 1.001 250 R CA -0.648 55.488 56.100 0.059 0.000 0.896 250 R CB 1.012 31.356 30.300 0.074 0.000 1.218 250 R HN 0.035 nan 8.270 nan 0.000 0.462 251 D N 1.142 121.567 120.400 0.042 0.000 2.399 251 D HA 0.125 4.787 4.640 0.036 0.000 0.241 251 D C -0.154 176.156 176.300 0.016 0.000 1.133 251 D CA 0.695 54.713 54.000 0.030 0.000 0.890 251 D CB 1.629 42.442 40.800 0.022 0.000 1.201 251 D HN 0.398 nan 8.370 nan 0.000 0.432 252 T N -0.176 114.376 114.554 -0.004 0.000 2.865 252 T HA 0.585 4.957 4.350 0.036 0.000 0.294 252 T C -1.361 173.269 174.700 -0.117 0.000 1.119 252 T CA -0.998 61.077 62.100 -0.041 0.000 1.007 252 T CB 1.097 69.966 68.868 0.003 0.000 1.225 252 T HN 0.505 nan 8.240 nan 0.000 0.515 253 R N 1.942 122.331 120.500 -0.185 0.000 2.629 253 R HA 0.391 4.752 4.340 0.036 0.000 0.275 253 R C -3.229 172.802 176.300 -0.448 0.000 1.719 253 R CA -1.759 54.172 56.100 -0.281 0.000 1.472 253 R CB 0.662 30.863 30.300 -0.166 0.000 1.237 253 R HN 0.333 nan 8.270 nan 0.000 0.589 254 P HA 0.042 nan 4.420 nan 0.000 0.269 254 P C -1.028 175.638 177.300 -1.057 0.000 1.215 254 P CA 0.146 62.698 63.100 -0.914 0.000 0.780 254 P CB 0.427 31.556 31.700 -0.952 0.000 0.898 255 H N 1.044 119.632 119.070 -0.803 0.000 3.087 255 H HA 0.497 5.072 4.556 0.032 0.000 0.348 255 H C -1.949 173.275 175.328 -0.174 0.000 1.092 255 H CA -0.820 54.933 56.048 -0.491 0.000 1.285 255 H CB 0.641 30.288 29.762 -0.191 0.000 1.875 255 H HN 0.177 nan 8.280 nan 0.000 0.512 256 L N 6.647 127.569 121.223 -0.502 0.000 2.264 256 L HA 0.430 4.791 4.340 0.036 0.000 0.287 256 L C -0.855 175.782 176.870 -0.387 0.000 1.039 256 L CA -0.270 54.480 54.840 -0.150 0.000 0.829 256 L CB 0.033 42.033 42.059 -0.099 0.000 1.211 256 L HN 0.650 nan 8.230 nan 0.000 0.427 257 I N 6.453 127.024 120.570 0.002 0.000 2.581 257 I HA 0.229 4.421 4.170 0.036 0.000 0.285 257 I C 1.416 177.604 176.117 0.118 0.000 1.129 257 I CA 0.885 62.277 61.300 0.153 0.000 1.397 257 I CB -0.034 38.139 38.000 0.288 0.000 1.399 257 I HN 0.922 nan 8.210 nan 0.000 0.537 258 G N 4.098 112.921 108.800 0.038 0.000 2.176 258 G HA2 -0.147 3.835 3.960 0.036 0.000 0.232 258 G HA3 -0.147 3.835 3.960 0.036 0.000 0.232 258 G C 0.249 175.229 174.900 0.133 0.000 0.986 258 G CA -0.216 44.889 45.100 0.009 0.000 0.643 258 G HN 1.017 nan 8.290 nan 0.000 0.522 259 G N -1.505 107.253 108.800 -0.070 0.000 3.135 259 G HA2 0.782 4.763 3.960 0.036 0.000 0.278 259 G HA3 0.782 4.763 3.960 0.036 0.000 0.278 259 G C -1.034 173.289 174.900 -0.962 0.000 1.302 259 G CA -0.287 44.581 45.100 -0.387 0.000 0.880 259 G HN 0.562 nan 8.290 nan 0.000 0.574 260 H N -2.427 116.155 119.070 -0.813 0.000 2.966 260 H HA 0.579 5.154 4.556 0.033 0.000 0.330 260 H C 0.014 175.103 175.328 -0.398 0.000 1.292 260 H CA -0.093 55.736 56.048 -0.365 0.000 1.127 260 H CB 1.896 31.589 29.762 -0.116 0.000 1.863 260 H HN 0.783 nan 8.280 nan 0.000 0.543 261 G N 0.302 109.119 108.800 0.028 0.000 2.607 261 G HA2 0.128 4.110 3.960 0.036 0.000 0.332 261 G HA3 0.128 4.110 3.960 0.036 0.000 0.332 261 G C -0.179 174.646 174.900 -0.125 0.000 1.046 261 G CA -0.411 44.565 45.100 -0.207 0.000 1.099 261 G HN 0.581 nan 8.290 nan 0.000 0.451 262 D N 1.171 121.579 120.400 0.013 0.000 2.104 262 D HA -0.080 4.582 4.640 0.036 0.000 0.194 262 D C -0.125 175.794 176.300 -0.634 0.000 0.994 262 D CA 1.617 55.486 54.000 -0.219 0.000 0.830 262 D CB 0.115 40.837 40.800 -0.130 0.000 0.959 262 D HN 0.496 nan 8.370 nan 0.000 0.452 263 Y N -0.800 119.434 120.300 -0.111 0.000 2.373 263 Y HA 0.475 5.043 4.550 0.031 0.000 0.336 263 Y C -0.371 175.268 175.900 -0.435 0.000 0.979 263 Y CA -0.869 57.017 58.100 -0.357 0.000 1.080 263 Y CB 2.308 40.506 38.460 -0.437 0.000 1.190 263 Y HN -0.405 nan 8.280 nan 0.000 0.446 264 V N 2.662 122.283 119.914 -0.488 0.000 2.686 264 V HA 0.306 4.448 4.120 0.036 0.000 0.306 264 V C -1.206 174.611 176.094 -0.461 0.000 1.065 264 V CA -1.151 60.858 62.300 -0.485 0.000 0.894 264 V CB 2.169 33.550 31.823 -0.737 0.000 1.004 264 V HN 0.777 nan 8.190 nan 0.000 0.424 265 W N 3.675 124.930 121.300 -0.076 0.000 2.351 265 W HA 0.413 5.094 4.660 0.035 0.000 0.320 265 W C 0.950 177.437 176.519 -0.052 0.000 0.947 265 W CA -0.366 56.971 57.345 -0.013 0.000 1.565 265 W CB 1.437 30.945 29.460 0.079 0.000 1.409 265 W HN 0.839 nan 8.180 nan 0.000 0.399 266 A N 1.876 124.747 122.820 0.086 0.000 1.940 266 A HA -0.208 4.134 4.320 0.036 0.000 0.219 266 A C 1.901 179.571 177.584 0.143 0.000 1.176 266 A CA 2.470 54.592 52.037 0.142 0.000 0.631 266 A CB -0.576 18.524 19.000 0.166 0.000 0.814 266 A HN 0.444 nan 8.150 nan 0.000 0.446 267 T N -4.172 110.441 114.554 0.099 0.000 3.163 267 T HA 0.423 4.794 4.350 0.036 0.000 0.252 267 T C 1.186 175.859 174.700 -0.046 0.000 1.056 267 T CA 0.885 63.010 62.100 0.042 0.000 0.947 267 T CB -0.177 68.711 68.868 0.033 0.000 1.016 267 T HN 1.658 nan 8.240 nan 0.000 0.554 268 G N 2.169 110.960 108.800 -0.015 0.000 2.321 268 G HA2 -0.243 3.739 3.960 0.036 0.000 0.287 268 G HA3 -0.243 3.739 3.960 0.036 0.000 0.287 268 G C -0.166 174.358 174.900 -0.626 0.000 1.018 268 G CA -0.042 44.917 45.100 -0.235 0.000 0.855 268 G HN 0.551 nan 8.290 nan 0.000 0.507 269 K N -0.084 120.086 120.400 -0.384 0.000 2.367 269 K HA 0.453 4.794 4.320 0.036 0.000 0.263 269 K C 0.689 177.132 176.600 -0.261 0.000 1.000 269 K CA -1.223 54.796 56.287 -0.447 0.000 0.891 269 K CB 0.614 32.992 32.500 -0.203 0.000 1.117 269 K HN 0.007 nan 8.250 nan 0.000 0.443 270 F N 0.948 120.742 119.950 -0.261 0.000 2.494 270 F HA -0.028 4.521 4.527 0.036 0.000 0.298 270 F C 1.828 177.612 175.800 -0.026 0.000 1.106 270 F CA 0.637 58.445 58.000 -0.320 0.000 1.452 270 F CB -0.396 38.336 39.000 -0.447 0.000 1.085 270 F HN 0.344 nan 8.300 nan 0.000 0.569 271 R N 0.075 120.665 120.500 0.150 0.000 2.280 271 R HA -0.007 4.355 4.340 0.036 0.000 0.207 271 R C 0.243 176.645 176.300 0.171 0.000 1.043 271 R CA 0.296 56.481 56.100 0.141 0.000 1.006 271 R CB -0.243 30.113 30.300 0.094 0.000 0.885 271 R HN 0.239 nan 8.270 nan 0.000 0.467 272 N N 1.464 120.303 118.700 0.231 0.000 2.508 272 N HA 0.216 4.978 4.740 0.036 0.000 0.285 272 N C -2.476 173.220 175.510 0.310 0.000 1.144 272 N CA -1.409 51.774 53.050 0.222 0.000 0.978 272 N CB 1.108 39.711 38.487 0.194 0.000 1.180 272 N HN -0.051 nan 8.380 nan 0.000 0.484 273 P HA 0.241 nan 4.420 nan 0.000 0.277 273 P C -2.572 174.646 177.300 -0.137 0.000 1.240 273 P CA -1.009 62.138 63.100 0.078 0.000 0.798 273 P CB 0.183 31.896 31.700 0.021 0.000 0.979 274 P HA 0.173 nan 4.420 nan 0.000 0.274 274 P C -0.533 176.514 177.300 -0.421 0.000 1.237 274 P CA -0.010 62.557 63.100 -0.887 0.000 0.793 274 P CB 0.802 31.690 31.700 -1.353 0.000 0.977 275 D N 1.107 121.272 120.400 -0.391 0.000 2.256 275 D HA 0.318 4.979 4.640 0.036 0.000 0.250 275 D C 0.206 176.354 176.300 -0.252 0.000 1.093 275 D CA -0.051 53.810 54.000 -0.232 0.000 0.882 275 D CB 1.039 41.741 40.800 -0.163 0.000 1.185 275 D HN 0.242 nan 8.370 nan 0.000 0.437 276 L N 1.427 122.531 121.223 -0.199 0.000 2.344 276 L HA 0.233 4.595 4.340 0.036 0.000 0.272 276 L C 0.479 177.235 176.870 -0.189 0.000 1.035 276 L CA -0.800 53.888 54.840 -0.253 0.000 0.807 276 L CB 0.905 42.823 42.059 -0.235 0.000 1.237 276 L HN 0.287 nan 8.230 nan 0.000 0.442 277 D N 0.345 120.616 120.400 -0.215 0.000 2.837 277 D HA -0.150 4.512 4.640 0.036 0.000 0.230 277 D C -0.002 176.301 176.300 0.004 0.000 1.152 277 D CA 0.817 54.742 54.000 -0.125 0.000 0.736 277 D CB -0.679 40.033 40.800 -0.146 0.000 1.084 277 D HN 0.487 nan 8.370 nan 0.000 0.429 278 Q N 0.166 119.985 119.800 0.031 0.000 2.364 278 Q HA 0.066 4.428 4.340 0.036 0.000 0.267 278 Q C 1.801 178.006 176.000 0.342 0.000 0.999 278 Q CA 0.380 56.293 55.803 0.183 0.000 0.886 278 Q CB 0.797 29.670 28.738 0.224 0.000 1.243 278 Q HN 0.609 nan 8.270 nan 0.000 0.415 279 E N 0.777 121.163 120.200 0.310 0.000 2.102 279 E HA 0.039 4.410 4.350 0.036 0.000 0.190 279 E C -0.277 176.525 176.600 0.337 0.000 0.971 279 E CA 0.599 57.179 56.400 0.300 0.000 0.821 279 E CB 0.430 30.250 29.700 0.200 0.000 0.777 279 E HN 0.407 nan 8.360 nan 0.000 0.460 280 T N 0.349 115.037 114.554 0.223 0.000 2.923 280 T HA 0.466 4.837 4.350 0.036 0.000 0.311 280 T C -1.873 172.913 174.700 0.144 0.000 1.183 280 T CA -0.787 61.292 62.100 -0.035 0.000 1.020 280 T CB 1.288 70.042 68.868 -0.191 0.000 1.165 280 T HN 0.401 nan 8.240 nan 0.000 0.482 281 W N 1.841 123.140 121.300 -0.002 0.000 3.032 281 W HA 0.802 5.464 4.660 0.002 0.000 0.335 281 W C -1.640 174.865 176.519 -0.024 0.000 1.154 281 W CA -1.304 56.035 57.345 -0.011 0.000 1.204 281 W CB 0.942 30.404 29.460 0.002 0.000 1.416 281 W HN 0.454 nan 8.180 nan 0.000 0.521 282 L N 4.474 125.780 121.223 0.139 0.000 2.264 282 L HA 0.535 4.897 4.340 0.036 0.000 0.289 282 L C -0.874 176.058 176.870 0.104 0.000 1.044 282 L CA -0.900 53.971 54.840 0.051 0.000 0.807 282 L CB 0.663 42.745 42.059 0.038 0.000 1.192 282 L HN 0.700 nan 8.230 nan 0.000 0.425 283 I N 7.827 128.433 120.570 0.059 0.000 2.328 283 I HA 0.278 4.470 4.170 0.036 0.000 0.287 283 I C -2.050 174.104 176.117 0.060 0.000 1.012 283 I CA -1.893 59.459 61.300 0.088 0.000 1.195 283 I CB 1.687 39.734 38.000 0.079 0.000 1.350 283 I HN 0.448 nan 8.210 nan 0.000 0.464 284 P HA 0.050 nan 4.420 nan 0.000 0.268 284 P C 0.302 177.643 177.300 0.067 0.000 1.205 284 P CA -0.179 62.956 63.100 0.058 0.000 0.771 284 P CB 0.526 32.261 31.700 0.058 0.000 0.858 285 G N 1.591 110.427 108.800 0.060 0.000 2.321 285 G HA2 0.298 4.280 3.960 0.036 0.000 0.237 285 G HA3 0.298 4.280 3.960 0.036 0.000 0.237 285 G C 0.923 175.873 174.900 0.083 0.000 1.282 285 G CA 0.317 45.455 45.100 0.063 0.000 0.886 285 G HN 0.916 nan 8.290 nan 0.000 0.528 286 G N 0.953 109.811 108.800 0.098 0.000 2.142 286 G HA2 -0.037 3.945 3.960 0.036 0.000 0.225 286 G HA3 -0.037 3.945 3.960 0.036 0.000 0.225 286 G C 0.225 175.266 174.900 0.236 0.000 1.015 286 G CA 0.464 45.677 45.100 0.189 0.000 0.716 286 G HN 1.318 nan 8.290 nan 0.000 0.508 287 T N -0.871 113.772 114.554 0.147 0.000 2.883 287 T HA 0.835 5.207 4.350 0.036 0.000 0.301 287 T C -0.303 174.452 174.700 0.091 0.000 1.158 287 T CA 0.147 62.323 62.100 0.127 0.000 1.007 287 T CB 2.172 71.095 68.868 0.092 0.000 1.186 287 T HN 1.606 nan 8.240 nan 0.000 0.499 288 A N 0.610 123.455 122.820 0.043 0.000 2.355 288 A HA 0.947 5.289 4.320 0.036 0.000 0.317 288 A C 0.070 177.669 177.584 0.025 0.000 1.094 288 A CA -0.551 51.517 52.037 0.051 0.000 0.764 288 A CB 1.444 20.441 19.000 -0.006 0.000 1.230 288 A HN 1.128 nan 8.150 nan 0.000 0.448 289 G N -0.492 108.385 108.800 0.127 0.000 2.714 289 G HA2 0.840 4.822 3.960 0.036 0.000 0.292 289 G HA3 0.840 4.822 3.960 0.036 0.000 0.292 289 G C -0.738 174.289 174.900 0.212 0.000 1.308 289 G CA -0.143 45.048 45.100 0.153 0.000 0.964 289 G HN 1.767 nan 8.290 nan 0.000 0.484 290 A N -1.048 121.927 122.820 0.258 0.000 2.455 290 A HA 0.904 5.246 4.320 0.036 0.000 0.300 290 A C -0.441 177.318 177.584 0.292 0.000 1.040 290 A CA -0.037 52.184 52.037 0.307 0.000 0.697 290 A CB 1.629 20.841 19.000 0.353 0.000 1.265 290 A HN 2.085 nan 8.150 nan 0.000 0.407 291 A N 1.189 124.128 122.820 0.197 0.000 2.371 291 A HA 0.782 5.124 4.320 0.036 0.000 0.311 291 A C -1.363 176.347 177.584 0.211 0.000 1.068 291 A CA -0.399 51.649 52.037 0.017 0.000 0.744 291 A CB 0.851 19.691 19.000 -0.267 0.000 1.239 291 A HN 1.482 nan 8.150 nan 0.000 0.435 292 F N 2.578 122.594 119.950 0.110 0.000 2.444 292 F HA 0.689 5.236 4.527 0.033 0.000 0.342 292 F C -1.247 174.656 175.800 0.172 0.000 1.121 292 F CA -0.740 57.373 58.000 0.187 0.000 0.997 292 F CB 1.274 40.467 39.000 0.322 0.000 1.130 292 F HN 0.597 nan 8.300 nan 0.000 0.454 293 Y N 3.515 123.713 120.300 -0.171 0.000 2.492 293 Y HA 0.516 5.088 4.550 0.037 0.000 0.346 293 Y C -1.062 174.621 175.900 -0.361 0.000 0.997 293 Y CA -1.026 56.939 58.100 -0.225 0.000 1.025 293 Y CB 2.067 40.269 38.460 -0.430 0.000 1.263 293 Y HN 0.533 nan 8.280 nan 0.000 0.454 294 T N 6.786 120.829 114.554 -0.853 0.000 2.756 294 T HA 0.376 4.748 4.350 0.036 0.000 0.290 294 T C -0.757 173.304 174.700 -1.066 0.000 0.985 294 T CA -0.284 61.412 62.100 -0.672 0.000 0.955 294 T CB -0.246 68.464 68.868 -0.263 0.000 0.930 294 T HN 0.348 nan 8.240 nan 0.000 0.451 295 F N 2.418 122.035 119.950 -0.556 0.000 2.538 295 F HA 0.230 4.781 4.527 0.040 0.000 0.371 295 F C 1.748 177.415 175.800 -0.221 0.000 1.087 295 F CA -0.048 57.720 58.000 -0.386 0.000 1.250 295 F CB 0.651 39.530 39.000 -0.201 0.000 1.110 295 F HN 0.477 nan 8.300 nan 0.000 0.570 296 R N 0.464 121.003 120.500 0.065 0.000 2.446 296 R HA 0.194 4.556 4.340 0.036 0.000 0.254 296 R C -0.371 175.962 176.300 0.055 0.000 0.918 296 R CA 0.045 56.164 56.100 0.032 0.000 1.069 296 R CB 0.591 30.877 30.300 -0.024 0.000 1.194 296 R HN 0.529 nan 8.270 nan 0.000 0.534 297 Q N 0.367 120.288 119.800 0.202 0.000 2.389 297 Q HA 0.401 4.763 4.340 0.036 0.000 0.277 297 Q C -2.720 173.500 176.000 0.368 0.000 1.082 297 Q CA -2.027 53.853 55.803 0.129 0.000 0.810 297 Q CB 2.981 31.703 28.738 -0.027 0.000 1.374 297 Q HN -0.062 nan 8.270 nan 0.000 0.422 298 P HA 0.621 nan 4.420 nan 0.000 0.280 298 P C -0.107 177.433 177.300 0.400 0.000 1.272 298 P CA 0.136 63.441 63.100 0.341 0.000 0.819 298 P CB 1.448 33.311 31.700 0.272 0.000 1.122 299 G N -1.204 107.776 108.800 0.299 0.000 2.343 299 G HA2 0.029 4.011 3.960 0.036 0.000 0.562 299 G HA3 0.029 4.011 3.960 0.036 0.000 0.562 299 G C -1.516 173.522 174.900 0.230 0.000 1.269 299 G CA -0.654 44.568 45.100 0.203 0.000 1.011 299 G HN 0.440 nan 8.290 nan 0.000 0.498 300 V N 0.564 120.539 119.914 0.101 0.000 2.567 300 V HA 0.693 4.835 4.120 0.036 0.000 0.289 300 V C -0.550 175.608 176.094 0.106 0.000 1.049 300 V CA -0.258 62.114 62.300 0.119 0.000 0.969 300 V CB 1.190 32.975 31.823 -0.064 0.000 0.995 300 V HN 0.635 nan 8.190 nan 0.000 0.471 301 Y N 1.605 122.008 120.300 0.171 0.000 2.499 301 Y HA 0.722 5.293 4.550 0.035 0.000 0.347 301 Y C 0.281 176.369 175.900 0.313 0.000 0.987 301 Y CA -0.796 57.452 58.100 0.247 0.000 1.044 301 Y CB 2.048 40.709 38.460 0.334 0.000 1.245 301 Y HN 0.677 nan 8.280 nan 0.000 0.461 302 A N 2.470 125.564 122.820 0.456 0.000 2.292 302 A HA 0.544 4.886 4.320 0.036 0.000 0.319 302 A C -1.976 175.917 177.584 0.514 0.000 1.206 302 A CA -0.540 51.812 52.037 0.524 0.000 0.835 302 A CB 0.186 19.462 19.000 0.460 0.000 1.164 302 A HN 0.667 nan 8.150 nan 0.000 0.505 303 Y N 3.469 124.012 120.300 0.405 0.000 2.331 303 Y HA 0.516 5.087 4.550 0.034 0.000 0.338 303 Y C -0.172 175.933 175.900 0.342 0.000 0.976 303 Y CA -0.573 57.736 58.100 0.348 0.000 1.137 303 Y CB 1.315 40.021 38.460 0.410 0.000 1.172 303 Y HN 0.832 nan 8.280 nan 0.000 0.478 304 V N 3.387 123.245 119.914 -0.094 0.000 3.130 304 V HA 0.557 4.699 4.120 0.036 0.000 0.310 304 V C -1.016 174.978 176.094 -0.167 0.000 1.158 304 V CA -1.221 61.014 62.300 -0.107 0.000 1.029 304 V CB 1.994 33.678 31.823 -0.231 0.000 1.057 304 V HN 0.810 nan 8.190 nan 0.000 0.436 305 N N 1.340 119.966 118.700 -0.123 0.000 2.430 305 N HA 0.162 4.924 4.740 0.036 0.000 0.265 305 N C 0.506 175.917 175.510 -0.165 0.000 1.100 305 N CA 0.055 53.038 53.050 -0.112 0.000 0.961 305 N CB 0.428 38.864 38.487 -0.086 0.000 1.075 305 N HN 0.953 nan 8.380 nan 0.000 0.478 306 H N 2.916 121.862 119.070 -0.207 0.000 2.562 306 H HA -0.001 4.578 4.556 0.039 0.000 0.274 306 H C -0.410 174.834 175.328 -0.140 0.000 1.038 306 H CA 0.311 56.246 56.048 -0.188 0.000 1.161 306 H CB -0.118 29.494 29.762 -0.250 0.000 1.318 306 H HN 0.629 nan 8.280 nan 0.000 0.617 307 N N 0.619 119.289 118.700 -0.050 0.000 2.415 307 N HA 0.039 4.801 4.740 0.036 0.000 0.246 307 N C 1.027 176.469 175.510 -0.113 0.000 1.078 307 N CA -0.289 52.737 53.050 -0.041 0.000 0.942 307 N CB 0.568 39.027 38.487 -0.047 0.000 1.140 307 N HN 0.129 nan 8.380 nan 0.000 0.501 308 L N 3.706 124.869 121.223 -0.101 0.000 2.275 308 L HA -0.110 4.252 4.340 0.036 0.000 0.215 308 L C 1.703 178.570 176.870 -0.005 0.000 1.119 308 L CA 0.743 55.540 54.840 -0.073 0.000 0.790 308 L CB -0.264 41.812 42.059 0.030 0.000 0.919 308 L HN 0.721 nan 8.230 nan 0.000 0.443 309 I N -0.313 120.243 120.570 -0.024 0.000 2.233 309 I HA -0.214 3.977 4.170 0.036 0.000 0.243 309 I C 2.357 178.427 176.117 -0.078 0.000 1.093 309 I CA 1.248 62.536 61.300 -0.021 0.000 1.380 309 I CB -0.287 37.699 38.000 -0.023 0.000 1.067 309 I HN 0.265 nan 8.210 nan 0.000 0.413 310 E N 1.188 121.321 120.200 -0.112 0.000 2.150 310 E HA -0.175 4.197 4.350 0.036 0.000 0.193 310 E C 2.303 178.750 176.600 -0.255 0.000 0.985 310 E CA 1.217 57.525 56.400 -0.154 0.000 0.814 310 E CB -0.130 29.489 29.700 -0.136 0.000 0.752 310 E HN 0.516 nan 8.360 nan 0.000 0.466 311 A N 0.853 123.469 122.820 -0.340 0.000 1.840 311 A HA -0.105 4.237 4.320 0.036 0.000 0.214 311 A C 1.763 178.951 177.584 -0.660 0.000 1.198 311 A CA 1.076 52.751 52.037 -0.604 0.000 0.608 311 A CB -0.564 17.934 19.000 -0.837 0.000 0.839 311 A HN 0.154 nan 8.150 nan 0.000 0.443 312 F N -0.209 119.661 119.950 -0.133 0.000 2.569 312 F HA 0.111 4.661 4.527 0.037 0.000 0.295 312 F C 2.326 178.074 175.800 -0.088 0.000 1.115 312 F CA 0.928 58.867 58.000 -0.101 0.000 1.450 312 F CB 0.127 39.077 39.000 -0.083 0.000 1.107 312 F HN 0.172 nan 8.300 nan 0.000 0.563 313 E N -0.538 119.676 120.200 0.025 0.000 2.206 313 E HA 0.106 4.478 4.350 0.036 0.000 0.195 313 E C 1.966 178.526 176.600 -0.068 0.000 0.935 313 E CA 0.570 56.965 56.400 -0.008 0.000 0.875 313 E CB -0.233 29.460 29.700 -0.012 0.000 0.841 313 E HN 0.255 nan 8.360 nan 0.000 0.477 314 L N -0.639 120.516 121.223 -0.113 0.000 2.477 314 L HA 0.267 4.629 4.340 0.036 0.000 0.220 314 L C 1.495 178.279 176.870 -0.144 0.000 1.106 314 L CA 1.139 55.895 54.840 -0.140 0.000 0.851 314 L CB 0.176 42.151 42.059 -0.141 0.000 0.994 314 L HN 0.313 nan 8.230 nan 0.000 0.462 315 G N -1.408 107.272 108.800 -0.200 0.000 2.205 315 G HA2 -0.160 3.822 3.960 0.036 0.000 0.180 315 G HA3 -0.160 3.822 3.960 0.036 0.000 0.180 315 G C 0.676 175.301 174.900 -0.459 0.000 1.004 315 G CA -0.119 44.840 45.100 -0.236 0.000 0.670 315 G HN 0.425 nan 8.290 nan 0.000 0.496 316 A N 0.273 122.733 122.820 -0.601 0.000 3.077 316 A HA 0.810 5.152 4.320 0.036 0.000 0.255 316 A C 0.770 177.689 177.584 -1.109 0.000 1.728 316 A CA 1.352 52.744 52.037 -1.074 0.000 1.383 316 A CB -0.828 17.758 19.000 -0.691 0.000 1.097 316 A HN 2.049 nan 8.150 nan 0.000 0.634 317 A N -0.034 122.253 122.820 -0.889 0.000 2.459 317 A HA 0.797 5.139 4.320 0.036 0.000 0.296 317 A C 0.005 177.524 177.584 -0.107 0.000 1.039 317 A CA 0.102 51.895 52.037 -0.406 0.000 0.698 317 A CB 1.161 19.903 19.000 -0.431 0.000 1.261 317 A HN 1.322 nan 8.150 nan 0.000 0.405 318 G N 0.485 109.405 108.800 0.200 0.000 2.733 318 G HA2 0.689 4.671 3.960 0.036 0.000 0.288 318 G HA3 0.689 4.671 3.960 0.036 0.000 0.288 318 G C -1.542 173.483 174.900 0.209 0.000 1.373 318 G CA -0.515 44.682 45.100 0.162 0.000 0.895 318 G HN 0.717 nan 8.290 nan 0.000 0.479 319 H N -1.082 118.075 119.070 0.144 0.000 2.797 319 H HA 0.624 5.202 4.556 0.036 0.000 0.372 319 H C -1.427 173.923 175.328 0.036 0.000 1.168 319 H CA -1.208 54.943 56.048 0.172 0.000 1.163 319 H CB 1.907 31.742 29.762 0.121 0.000 1.778 319 H HN 0.296 nan 8.280 nan 0.000 0.551 320 F N 0.986 121.098 119.950 0.270 0.000 2.507 320 F HA 0.375 4.924 4.527 0.036 0.000 0.325 320 F C 0.129 175.997 175.800 0.113 0.000 1.116 320 F CA -0.598 57.466 58.000 0.107 0.000 0.930 320 F CB 1.469 40.522 39.000 0.089 0.000 1.146 320 F HN 0.115 nan 8.300 nan 0.000 0.447 321 K N 4.012 124.510 120.400 0.163 0.000 2.425 321 K HA 0.587 4.929 4.320 0.036 0.000 0.259 321 K C -1.389 175.250 176.600 0.064 0.000 0.978 321 K CA -0.610 55.749 56.287 0.121 0.000 0.883 321 K CB 2.071 34.611 32.500 0.067 0.000 1.110 321 K HN 0.300 nan 8.250 nan 0.000 0.436 322 V N 2.702 122.660 119.914 0.073 0.000 2.417 322 V HA 0.262 4.404 4.120 0.036 0.000 0.291 322 V C 0.405 176.530 176.094 0.051 0.000 1.024 322 V CA -0.813 61.462 62.300 -0.042 0.000 0.861 322 V CB 1.589 33.282 31.823 -0.217 0.000 0.985 322 V HN 0.855 nan 8.190 nan 0.000 0.436 323 T N 1.383 115.955 114.554 0.029 0.000 2.918 323 T HA 0.897 5.268 4.350 0.036 0.000 0.283 323 T C 0.223 174.967 174.700 0.073 0.000 1.001 323 T CA 0.175 62.311 62.100 0.060 0.000 1.041 323 T CB 1.732 70.628 68.868 0.047 0.000 1.028 323 T HN 1.681 nan 8.240 nan 0.000 0.511 324 G N 0.407 109.261 108.800 0.090 0.000 2.357 324 G HA2 0.239 4.221 3.960 0.036 0.000 0.289 324 G HA3 0.239 4.221 3.960 0.036 0.000 0.289 324 G C -1.497 173.478 174.900 0.124 0.000 1.302 324 G CA -0.676 44.481 45.100 0.095 0.000 0.936 324 G HN 1.019 nan 8.290 nan 0.000 0.513 325 E N -0.057 120.212 120.200 0.115 0.000 2.216 325 E HA 0.382 4.753 4.350 0.036 0.000 0.279 325 E C -0.206 176.503 176.600 0.181 0.000 0.997 325 E CA -0.962 55.523 56.400 0.143 0.000 0.817 325 E CB 0.940 30.700 29.700 0.100 0.000 1.096 325 E HN 0.588 nan 8.360 nan 0.000 0.393 326 W N 5.045 126.376 121.300 0.052 0.000 2.216 326 W HA 0.104 4.786 4.660 0.037 0.000 0.326 326 W C -0.591 175.959 176.519 0.052 0.000 1.319 326 W CA -0.238 57.141 57.345 0.056 0.000 1.213 326 W CB 0.919 30.406 29.460 0.044 0.000 1.171 326 W HN 0.527 nan 8.180 nan 0.000 0.557 327 N N 4.424 122.766 118.700 -0.596 0.000 2.501 327 N HA 0.034 4.796 4.740 0.036 0.000 0.245 327 N C 0.377 175.635 175.510 -0.419 0.000 0.974 327 N CA -0.071 52.756 53.050 -0.371 0.000 0.941 327 N CB 0.616 38.915 38.487 -0.313 0.000 1.122 327 N HN 0.362 nan 8.380 nan 0.000 0.507 328 D N 1.752 122.131 120.400 -0.035 0.000 2.312 328 D HA -0.140 4.521 4.640 0.036 0.000 0.211 328 D C 0.699 177.030 176.300 0.052 0.000 0.964 328 D CA 0.754 54.832 54.000 0.129 0.000 0.877 328 D CB 0.408 41.334 40.800 0.210 0.000 0.924 328 D HN 0.646 nan 8.370 nan 0.000 0.515 329 D N 0.086 120.479 120.400 -0.011 0.000 2.117 329 D HA -0.131 4.531 4.640 0.036 0.000 0.197 329 D C 1.952 178.240 176.300 -0.021 0.000 0.987 329 D CA 0.528 54.523 54.000 -0.008 0.000 0.829 329 D CB 0.088 40.877 40.800 -0.018 0.000 0.961 329 D HN -0.016 nan 8.370 nan 0.000 0.460 330 L N -0.522 120.654 121.223 -0.078 0.000 2.109 330 L HA 0.235 4.597 4.340 0.036 0.000 0.207 330 L C 0.873 177.726 176.870 -0.029 0.000 1.086 330 L CA 1.137 55.930 54.840 -0.078 0.000 0.760 330 L CB -0.257 41.703 42.059 -0.164 0.000 0.910 330 L HN 0.214 nan 8.230 nan 0.000 0.437 331 M N -2.049 117.544 119.600 -0.012 0.000 2.426 331 M HA 0.363 4.865 4.480 0.036 0.000 0.289 331 M C -1.403 175.122 176.300 0.375 0.000 1.168 331 M CA -0.144 55.258 55.300 0.169 0.000 0.933 331 M CB 2.033 34.782 32.600 0.247 0.000 1.750 331 M HN -0.140 nan 8.290 nan 0.000 0.494 332 T N 1.232 115.962 114.554 0.295 0.000 2.942 332 T HA 0.352 4.723 4.350 0.036 0.000 0.327 332 T C -1.677 173.108 174.700 0.143 0.000 1.360 332 T CA -0.379 61.884 62.100 0.272 0.000 1.055 332 T CB 1.837 70.835 68.868 0.216 0.000 1.261 332 T HN 0.666 nan 8.240 nan 0.000 0.485 333 S N 3.053 118.801 115.700 0.080 0.000 2.400 333 S HA 0.327 4.819 4.470 0.036 0.000 0.295 333 S C 1.463 176.081 174.600 0.031 0.000 1.113 333 S CA -0.628 57.592 58.200 0.032 0.000 1.064 333 S CB -0.092 63.097 63.200 -0.019 0.000 0.990 333 S HN 0.530 nan 8.310 nan 0.000 0.502 334 V N 5.527 125.463 119.914 0.036 0.000 2.307 334 V HA 0.006 4.148 4.120 0.036 0.000 0.245 334 V C 0.604 176.708 176.094 0.017 0.000 1.045 334 V CA 1.077 63.395 62.300 0.030 0.000 1.024 334 V CB -0.190 31.652 31.823 0.031 0.000 0.651 334 V HN 0.699 nan 8.190 nan 0.000 0.449 335 V N 1.032 120.953 119.914 0.011 0.000 2.409 335 V HA 0.305 4.447 4.120 0.036 0.000 0.290 335 V C -0.181 175.911 176.094 -0.003 0.000 1.017 335 V CA -1.133 61.169 62.300 0.004 0.000 0.841 335 V CB 1.513 33.339 31.823 0.005 0.000 1.003 335 V HN 0.326 nan 8.190 nan 0.000 0.426 336 K N 4.347 124.741 120.400 -0.010 0.000 2.355 336 K HA 0.295 4.637 4.320 0.036 0.000 0.270 336 K C -2.346 174.245 176.600 -0.016 0.000 1.003 336 K CA -1.306 54.970 56.287 -0.019 0.000 0.957 336 K CB 0.201 32.685 32.500 -0.027 0.000 0.939 336 K HN 0.394 nan 8.250 nan 0.000 0.482 337 P HA -0.076 nan 4.420 nan 0.000 0.258 337 P C -1.319 175.972 177.300 -0.015 0.000 1.172 337 P CA 0.565 63.656 63.100 -0.016 0.000 0.762 337 P CB 0.515 32.203 31.700 -0.020 0.000 0.764 338 A N 2.616 125.429 122.820 -0.011 0.000 2.606 338 A HA 0.565 4.906 4.320 0.036 0.000 0.293 338 A C -0.341 177.238 177.584 -0.008 0.000 1.082 338 A CA -0.571 51.460 52.037 -0.010 0.000 0.685 338 A CB 1.143 20.138 19.000 -0.009 0.000 1.284 338 A HN 0.269 nan 8.150 nan 0.000 0.408 339 S N 0.306 116.001 115.700 -0.008 0.000 2.515 339 S HA 0.584 5.075 4.470 0.036 0.000 0.285 339 S C -0.090 174.507 174.600 -0.005 0.000 1.265 339 S CA 0.706 58.901 58.200 -0.007 0.000 1.079 339 S CB -0.759 62.437 63.200 -0.007 0.000 0.877 339 S HN 0.550 nan 8.310 nan 0.000 0.493 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.502 4.480 0.036 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 340 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411