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 1u7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTYFIDVPTX SDLVHDIGVA PFIGELAAAL RDDFKRWQAF DKSARVASHS DATA SEQUENCE EVGVIELXPV ADKSRYAFKY VNGHPANTAR NLHTVXAFGV LADVDSGYPV DATA SEQUENCE LLSELTIATA LRTAATSLXA AQALARPNAR KXALIGNGAQ SEFQALAFHK DATA SEQUENCE HLGIEEIVAY DTDPLATAKL IANLKEYSGL TIRRASSVAE AVKGVDIITT DATA SEQUENCE VTADKAYATI ITPDXLEPGX HLNAVGGDCP GKTELHADVL RNARVFVEYE DATA SEQUENCE PQTRIEGEIQ QLPADFPVVD LWRVLRGETE GRQSDSQVTV FDSVGFALED DATA SEQUENCE YTVLRYVLQQ AEKRGXGTKI DLVPWVEDDP KDLFSHTRGR 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 0.000 175.918 176.300 -0.637 0.000 1.140 1 M CA 0.000 54.835 55.300 -0.775 0.000 0.988 1 M CB 0.000 32.046 32.600 -0.923 0.000 1.302 2 T N 1.687 116.018 114.554 -0.372 0.000 2.733 2 T HA 0.578 4.922 4.350 -0.010 0.000 0.294 2 T C -0.938 173.600 174.700 -0.270 0.000 0.956 2 T CA 0.026 61.921 62.100 -0.343 0.000 0.987 2 T CB 0.227 68.936 68.868 -0.265 0.000 0.920 2 T HN 0.303 nan 8.240 nan 0.000 0.470 3 Y N 2.487 122.799 120.300 0.020 0.000 2.320 3 Y HA 0.602 5.146 4.550 -0.010 0.000 0.324 3 Y C -0.144 175.835 175.900 0.131 0.000 1.190 3 Y CA -1.741 56.387 58.100 0.046 0.000 1.215 3 Y CB 0.587 39.055 38.460 0.014 0.000 1.221 3 Y HN 0.540 nan 8.280 nan 0.000 0.486 4 F N 3.877 123.896 119.950 0.115 0.000 2.518 4 F HA 0.627 5.148 4.527 -0.010 0.000 0.323 4 F C -1.316 174.500 175.800 0.025 0.000 1.129 4 F CA -2.120 55.900 58.000 0.035 0.000 0.920 4 F CB 0.759 39.755 39.000 -0.008 0.000 1.160 4 F HN 0.363 nan 8.300 nan 0.000 0.440 5 I N 6.863 127.194 120.570 -0.398 0.000 2.390 5 I HA 0.191 4.355 4.170 -0.010 0.000 0.283 5 I C -0.686 174.962 176.117 -0.783 0.000 1.016 5 I CA -0.743 60.269 61.300 -0.480 0.000 1.151 5 I CB 0.867 38.766 38.000 -0.169 0.000 1.293 5 I HN 0.558 nan 8.210 nan 0.000 0.458 6 D N 5.523 125.329 120.400 -0.990 0.000 2.478 6 D HA 0.140 4.774 4.640 -0.010 0.000 0.269 6 D C 1.141 177.279 176.300 -0.271 0.000 1.232 6 D CA -0.603 52.983 54.000 -0.690 0.000 1.059 6 D CB 0.710 41.181 40.800 -0.549 0.000 1.104 6 D HN 0.141 nan 8.370 nan 0.000 0.566 7 V N 0.329 120.160 119.914 -0.138 0.000 2.233 7 V HA -0.144 3.970 4.120 -0.010 0.000 0.247 7 V C -0.507 175.544 176.094 -0.073 0.000 1.050 7 V CA 2.411 64.664 62.300 -0.079 0.000 1.010 7 V CB -1.749 30.045 31.823 -0.050 0.000 0.637 7 V HN 0.686 nan 8.190 nan 0.000 0.444 8 P HA -0.076 nan 4.420 nan 0.000 0.218 8 P C 0.895 178.159 177.300 -0.061 0.000 1.149 8 P CA 1.183 64.250 63.100 -0.056 0.000 0.817 8 P CB -0.264 31.406 31.700 -0.050 0.000 0.785 12 D N 1.912 122.339 120.400 0.045 0.000 2.144 12 D HA 0.014 4.648 4.640 -0.010 0.000 0.200 12 D C 1.870 178.239 176.300 0.116 0.000 0.978 12 D CA 1.255 55.303 54.000 0.080 0.000 0.833 12 D CB -0.292 40.528 40.800 0.034 0.000 0.961 12 D HN 0.384 nan 8.370 nan 0.000 0.470 13 L N 0.620 121.895 121.223 0.087 0.000 2.017 13 L HA -0.128 4.206 4.340 -0.010 0.000 0.208 13 L C 2.193 179.178 176.870 0.192 0.000 1.073 13 L CA 1.373 56.280 54.840 0.112 0.000 0.745 13 L CB -0.540 41.582 42.059 0.104 0.000 0.894 13 L HN -0.131 nan 8.230 nan 0.000 0.432 14 V N -0.569 119.457 119.914 0.186 0.000 2.343 14 V HA -0.317 3.797 4.120 -0.010 0.000 0.247 14 V C 2.563 178.771 176.094 0.190 0.000 1.051 14 V CA 1.959 64.370 62.300 0.185 0.000 1.036 14 V CB -1.052 30.772 31.823 0.002 0.000 0.654 14 V HN 0.689 nan 8.190 nan 0.000 0.451 15 H N 0.398 119.519 119.070 0.085 0.000 2.353 15 H HA -0.192 4.358 4.556 -0.010 0.000 0.300 15 H C 2.056 177.432 175.328 0.081 0.000 1.090 15 H CA 2.250 58.340 56.048 0.072 0.000 1.327 15 H CB -0.241 29.547 29.762 0.043 0.000 1.383 15 H HN 0.542 nan 8.280 nan 0.000 0.508 16 D N -0.471 119.940 120.400 0.018 0.000 2.084 16 D HA -0.122 4.512 4.640 -0.010 0.000 0.196 16 D C 2.232 178.523 176.300 -0.016 0.000 0.985 16 D CA 1.777 55.755 54.000 -0.037 0.000 0.826 16 D CB -0.168 40.652 40.800 0.034 0.000 0.978 16 D HN 0.506 nan 8.370 nan 0.000 0.456 17 I N -0.277 120.343 120.570 0.083 0.000 2.315 17 I HA 0.076 4.240 4.170 -0.010 0.000 0.248 17 I C 1.143 177.337 176.117 0.129 0.000 1.117 17 I CA 0.771 62.147 61.300 0.127 0.000 1.404 17 I CB -0.527 37.626 38.000 0.254 0.000 1.071 17 I HN 0.270 nan 8.210 nan 0.000 0.419 18 G N -0.205 108.676 108.800 0.134 0.000 2.911 18 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.686 18 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.686 18 G C 0.094 175.120 174.900 0.210 0.000 1.136 18 G CA -0.457 44.714 45.100 0.117 0.000 0.764 18 G HN -0.122 nan 8.290 nan 0.000 0.626 19 V N 2.043 122.061 119.914 0.173 0.000 2.343 19 V HA -0.116 3.998 4.120 -0.010 0.000 0.247 19 V C 3.302 179.522 176.094 0.211 0.000 1.051 19 V CA 3.450 65.854 62.300 0.173 0.000 1.036 19 V CB -1.207 30.671 31.823 0.093 0.000 0.654 19 V HN 1.677 nan 8.190 nan 0.000 0.451 20 A N 0.505 123.427 122.820 0.169 0.000 1.858 20 A HA -0.117 4.197 4.320 -0.010 0.000 0.216 20 A C 0.593 178.370 177.584 0.321 0.000 1.190 20 A CA 2.098 54.246 52.037 0.186 0.000 0.617 20 A CB -1.916 17.114 19.000 0.049 0.000 0.827 20 A HN 0.537 nan 8.150 nan 0.000 0.443 21 P HA -0.107 nan 4.420 nan 0.000 0.217 21 P C 1.445 178.857 177.300 0.186 0.000 1.150 21 P CA 0.823 64.043 63.100 0.199 0.000 0.832 21 P CB -0.135 31.655 31.700 0.151 0.000 0.787 22 F N -0.016 119.998 119.950 0.107 0.000 2.095 22 F HA -0.210 4.311 4.527 -0.011 0.000 0.298 22 F C 2.053 177.809 175.800 -0.073 0.000 1.104 22 F CA 1.460 59.514 58.000 0.089 0.000 1.232 22 F CB -0.422 38.672 39.000 0.157 0.000 0.987 22 F HN -0.237 nan 8.300 nan 0.000 0.475 23 I N -0.244 120.513 120.570 0.311 0.000 2.226 23 I HA -0.238 3.926 4.170 -0.010 0.000 0.245 23 I C 2.728 178.741 176.117 -0.172 0.000 1.100 23 I CA 1.346 62.713 61.300 0.112 0.000 1.374 23 I CB -1.257 36.830 38.000 0.146 0.000 1.057 23 I HN 0.286 nan 8.210 nan 0.000 0.413 24 G N 0.385 108.997 108.800 -0.313 0.000 2.421 24 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.216 24 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.216 24 G C 1.528 176.212 174.900 -0.360 0.000 1.171 24 G CA 0.582 45.269 45.100 -0.687 0.000 0.775 24 G HN 0.398 nan 8.290 nan 0.000 0.543 25 E N -0.408 119.639 120.200 -0.254 0.000 2.106 25 E HA -0.061 4.282 4.350 -0.010 0.000 0.192 25 E C 2.368 178.723 176.600 -0.408 0.000 0.984 25 E CA 0.509 56.755 56.400 -0.257 0.000 0.806 25 E CB -0.131 29.469 29.700 -0.168 0.000 0.750 25 E HN 0.316 nan 8.360 nan 0.000 0.458 26 L N 0.876 121.769 121.223 -0.549 0.000 2.056 26 L HA -0.070 4.263 4.340 -0.010 0.000 0.207 26 L C 2.174 178.886 176.870 -0.263 0.000 1.078 26 L CA 1.800 56.332 54.840 -0.514 0.000 0.749 26 L CB -0.604 41.218 42.059 -0.394 0.000 0.901 26 L HN 0.026 nan 8.230 nan 0.000 0.433 27 A N -0.572 122.102 122.820 -0.243 0.000 1.933 27 A HA -0.118 4.196 4.320 -0.010 0.000 0.218 27 A C 2.439 179.917 177.584 -0.177 0.000 1.175 27 A CA 1.780 53.689 52.037 -0.213 0.000 0.628 27 A CB -1.066 17.775 19.000 -0.265 0.000 0.814 27 A HN 0.547 nan 8.150 nan 0.000 0.444 28 A N -0.226 122.489 122.820 -0.174 0.000 1.898 28 A HA 0.207 4.521 4.320 -0.010 0.000 0.216 28 A C 2.491 180.043 177.584 -0.054 0.000 1.181 28 A CA 1.938 53.909 52.037 -0.109 0.000 0.620 28 A CB -0.952 17.988 19.000 -0.101 0.000 0.819 28 A HN 1.029 nan 8.150 nan 0.000 0.442 29 A N -0.366 122.413 122.820 -0.069 0.000 1.930 29 A HA 0.010 4.324 4.320 -0.010 0.000 0.217 29 A C 2.155 179.782 177.584 0.072 0.000 1.175 29 A CA 1.401 53.439 52.037 0.003 0.000 0.627 29 A CB -0.541 18.437 19.000 -0.036 0.000 0.815 29 A HN 0.460 nan 8.150 nan 0.000 0.443 30 L N -1.173 120.068 121.223 0.030 0.000 2.056 30 L HA -0.145 4.188 4.340 -0.010 0.000 0.207 30 L C 2.771 179.729 176.870 0.147 0.000 1.078 30 L CA 1.594 56.502 54.840 0.113 0.000 0.749 30 L CB -0.416 41.632 42.059 -0.018 0.000 0.901 30 L HN 0.450 nan 8.230 nan 0.000 0.433 31 R N 0.208 120.717 120.500 0.014 0.000 2.091 31 R HA -0.195 4.139 4.340 -0.010 0.000 0.238 31 R C 1.848 178.256 176.300 0.181 0.000 1.136 31 R CA 1.988 58.109 56.100 0.034 0.000 0.959 31 R CB -0.145 30.133 30.300 -0.036 0.000 0.856 31 R HN 0.320 nan 8.270 nan 0.000 0.437 32 D N 0.420 120.917 120.400 0.163 0.000 2.117 32 D HA -0.136 4.498 4.640 -0.010 0.000 0.198 32 D C 1.440 177.916 176.300 0.294 0.000 0.982 32 D CA 1.128 55.244 54.000 0.194 0.000 0.828 32 D CB -0.319 40.568 40.800 0.144 0.000 0.967 32 D HN 0.253 nan 8.370 nan 0.000 0.464 33 D N -0.307 120.307 120.400 0.356 0.000 2.117 33 D HA -0.105 4.528 4.640 -0.010 0.000 0.198 33 D C 1.926 178.541 176.300 0.525 0.000 0.982 33 D CA 0.440 54.709 54.000 0.449 0.000 0.828 33 D CB -0.351 40.684 40.800 0.393 0.000 0.967 33 D HN 0.156 nan 8.370 nan 0.000 0.464 34 F N 1.511 121.662 119.950 0.336 0.000 2.171 34 F HA -0.078 4.444 4.527 -0.009 0.000 0.300 34 F C 2.269 178.353 175.800 0.473 0.000 1.090 34 F CA 0.976 59.259 58.000 0.472 0.000 1.293 34 F CB -0.153 39.053 39.000 0.343 0.000 1.013 34 F HN -0.107 nan 8.300 nan 0.000 0.486 35 K N -0.117 120.594 120.400 0.518 0.000 2.211 35 K HA -0.086 4.228 4.320 -0.010 0.000 0.203 35 K C 1.379 178.201 176.600 0.370 0.000 1.050 35 K CA 0.934 57.474 56.287 0.421 0.000 0.945 35 K CB -0.159 32.510 32.500 0.282 0.000 0.732 35 K HN 0.252 nan 8.250 nan 0.000 0.451 36 R N 0.054 120.756 120.500 0.336 0.000 2.449 36 R HA 0.013 4.347 4.340 -0.010 0.000 0.262 36 R C 1.222 177.633 176.300 0.184 0.000 1.006 36 R CA -0.300 55.918 56.100 0.197 0.000 1.104 36 R CB -0.119 30.258 30.300 0.128 0.000 1.206 36 R HN 0.360 nan 8.270 nan 0.000 0.538 37 W N 2.404 123.680 121.300 -0.042 0.000 2.277 37 W HA -0.320 4.336 4.660 -0.007 0.000 0.327 37 W C 0.885 177.207 176.519 -0.329 0.000 1.284 37 W CA 1.900 59.067 57.345 -0.297 0.000 1.277 37 W CB 0.023 28.869 29.460 -1.023 0.000 1.141 37 W HN 0.290 nan 8.180 nan 0.000 0.482 38 Q N -0.530 119.126 119.800 -0.240 0.000 2.515 38 Q HA -0.035 4.299 4.340 -0.010 0.000 0.212 38 Q C 1.960 177.831 176.000 -0.215 0.000 0.970 38 Q CA 0.786 56.459 55.803 -0.217 0.000 0.941 38 Q CB -0.231 28.436 28.738 -0.119 0.000 0.998 38 Q HN 0.259 nan 8.270 nan 0.000 0.518 39 A N -0.030 122.597 122.820 -0.322 0.000 2.238 39 A HA 0.141 4.455 4.320 -0.010 0.000 0.210 39 A C 0.118 177.325 177.584 -0.628 0.000 1.179 39 A CA -0.008 51.751 52.037 -0.463 0.000 0.827 39 A CB 0.231 18.889 19.000 -0.569 0.000 0.856 39 A HN 0.123 nan 8.150 nan 0.000 0.488 40 F N 0.060 119.808 119.950 -0.337 0.000 2.399 40 F HA 0.397 4.917 4.527 -0.011 0.000 0.334 40 F C 0.223 175.812 175.800 -0.352 0.000 1.097 40 F CA -1.464 56.294 58.000 -0.402 0.000 1.076 40 F CB 0.935 39.584 39.000 -0.586 0.000 1.162 40 F HN 0.000 nan 8.300 nan 0.000 0.495 41 D N 3.400 123.749 120.400 -0.084 0.000 2.422 41 D HA 0.160 4.793 4.640 -0.010 0.000 0.227 41 D C -0.725 175.473 176.300 -0.171 0.000 1.190 41 D CA -0.185 53.755 54.000 -0.100 0.000 0.905 41 D CB 0.107 40.878 40.800 -0.049 0.000 1.034 41 D HN 0.422 nan 8.370 nan 0.000 0.507 42 K N 1.621 121.891 120.400 -0.217 0.000 2.118 42 K HA 0.660 4.974 4.320 -0.010 0.000 0.254 42 K C -0.435 176.031 176.600 -0.223 0.000 0.961 42 K CA -0.907 55.176 56.287 -0.340 0.000 0.876 42 K CB 1.639 33.796 32.500 -0.572 0.000 1.077 42 K HN 0.477 nan 8.250 nan 0.000 0.440 43 S N -0.558 114.995 115.700 -0.246 0.000 2.547 43 S HA 0.598 5.062 4.470 -0.010 0.000 0.270 43 S C -1.088 173.582 174.600 0.117 0.000 1.150 43 S CA -1.232 56.968 58.200 -0.001 0.000 0.850 43 S CB 1.381 64.580 63.200 -0.001 0.000 1.118 43 S HN 0.661 nan 8.310 nan 0.000 0.461 44 A N 2.485 125.491 122.820 0.311 0.000 2.440 44 A HA 0.564 4.878 4.320 -0.010 0.000 0.251 44 A C 0.895 178.573 177.584 0.156 0.000 1.089 44 A CA -0.677 51.556 52.037 0.327 0.000 0.779 44 A CB -0.083 19.082 19.000 0.275 0.000 1.022 44 A HN 0.993 nan 8.150 nan 0.000 0.492 45 R N 1.391 121.970 120.500 0.132 0.000 2.679 45 R HA 0.317 4.651 4.340 -0.010 0.000 0.268 45 R C -0.946 175.369 176.300 0.025 0.000 1.044 45 R CA -0.505 55.619 56.100 0.040 0.000 1.105 45 R CB 0.031 30.343 30.300 0.019 0.000 0.989 45 R HN 0.235 nan 8.270 nan 0.000 0.447 46 V N 1.877 121.784 119.914 -0.012 0.000 2.432 46 V HA 0.427 4.541 4.120 -0.010 0.000 0.271 46 V C 0.363 176.411 176.094 -0.077 0.000 1.046 46 V CA -0.303 61.981 62.300 -0.027 0.000 0.945 46 V CB 0.828 32.633 31.823 -0.029 0.000 0.992 46 V HN 0.917 nan 8.190 nan 0.000 0.471 47 A N 4.000 126.754 122.820 -0.110 0.000 2.342 47 A HA 0.778 5.092 4.320 -0.010 0.000 0.323 47 A C -0.038 177.349 177.584 -0.328 0.000 1.125 47 A CA -0.492 51.389 52.037 -0.260 0.000 0.785 47 A CB 1.325 20.110 19.000 -0.358 0.000 1.221 47 A HN 0.696 nan 8.150 nan 0.000 0.463 48 S N 2.775 118.277 115.700 -0.329 0.000 2.601 48 S HA 0.360 4.824 4.470 -0.010 0.000 0.312 48 S C -0.546 173.900 174.600 -0.257 0.000 1.107 48 S CA -0.535 57.538 58.200 -0.212 0.000 1.129 48 S CB -0.021 63.125 63.200 -0.090 0.000 0.982 48 S HN 0.696 nan 8.310 nan 0.000 0.469 49 H N 2.094 121.149 119.070 -0.025 0.000 2.582 49 H HA 0.503 5.053 4.556 -0.010 0.000 0.345 49 H C 0.654 175.962 175.328 -0.033 0.000 1.104 49 H CA -0.092 55.930 56.048 -0.043 0.000 1.390 49 H CB 1.314 31.049 29.762 -0.045 0.000 1.461 49 H HN 0.661 nan 8.280 nan 0.000 0.551 50 S N 0.624 116.365 115.700 0.069 0.000 2.740 50 S HA 0.145 4.609 4.470 -0.010 0.000 0.300 50 S C 1.138 175.742 174.600 0.006 0.000 1.147 50 S CA -0.895 57.326 58.200 0.035 0.000 0.871 50 S CB 2.418 65.641 63.200 0.038 0.000 1.173 50 S HN 0.750 nan 8.310 nan 0.000 0.510 51 E N -0.404 119.801 120.200 0.008 0.000 2.058 51 E HA -0.166 4.177 4.350 -0.010 0.000 0.194 51 E C 1.375 177.959 176.600 -0.027 0.000 0.997 51 E CA 2.139 58.536 56.400 -0.004 0.000 0.801 51 E CB -0.143 29.564 29.700 0.011 0.000 0.746 51 E HN 0.657 nan 8.360 nan 0.000 0.450 52 V N -3.433 116.460 119.914 -0.034 0.000 3.427 52 V HA 0.557 4.671 4.120 -0.010 0.000 0.305 52 V C 0.425 176.387 176.094 -0.220 0.000 1.412 52 V CA 0.191 62.455 62.300 -0.060 0.000 1.086 52 V CB 0.539 32.376 31.823 0.022 0.000 0.964 52 V HN 0.281 nan 8.190 nan 0.000 0.439 53 G N -0.941 107.639 108.800 -0.367 0.000 2.494 53 G HA2 0.570 4.524 3.960 -0.010 0.000 0.308 53 G HA3 0.570 4.524 3.960 -0.010 0.000 0.308 53 G C -1.725 172.923 174.900 -0.421 0.000 1.263 53 G CA 0.102 44.745 45.100 -0.762 0.000 0.840 53 G HN 0.816 nan 8.290 nan 0.000 0.479 54 V N -0.430 119.243 119.914 -0.402 0.000 3.048 54 V HA 0.749 4.863 4.120 -0.010 0.000 0.303 54 V C -1.536 174.516 176.094 -0.070 0.000 1.214 54 V CA -0.815 61.385 62.300 -0.166 0.000 0.984 54 V CB 1.966 33.709 31.823 -0.134 0.000 1.054 54 V HN 0.734 nan 8.190 nan 0.000 0.430 55 I N 4.645 125.143 120.570 -0.120 0.000 2.466 55 I HA 0.594 4.758 4.170 -0.010 0.000 0.289 55 I C -0.531 175.432 176.117 -0.256 0.000 1.026 55 I CA -0.388 60.799 61.300 -0.188 0.000 1.078 55 I CB 2.035 39.971 38.000 -0.107 0.000 1.249 55 I HN 0.668 nan 8.210 nan 0.000 0.429 56 E N 6.294 126.298 120.200 -0.328 0.000 2.369 56 E HA 0.712 5.056 4.350 -0.010 0.000 0.270 56 E C -1.232 175.235 176.600 -0.222 0.000 0.909 56 E CA -0.856 55.404 56.400 -0.233 0.000 0.775 56 E CB 3.157 32.756 29.700 -0.168 0.000 1.270 56 E HN 0.365 nan 8.360 nan 0.000 0.445 60 V N -0.870 118.728 119.914 -0.526 0.000 3.236 60 V HA 0.831 4.945 4.120 -0.010 0.000 0.287 60 V C -1.841 173.998 176.094 -0.424 0.000 1.491 60 V CA 0.326 62.326 62.300 -0.500 0.000 1.037 60 V CB 1.714 33.127 31.823 -0.683 0.000 1.160 60 V HN 1.417 nan 8.190 nan 0.000 0.453 61 A N 3.265 125.944 122.820 -0.234 0.000 2.586 61 A HA 0.870 5.184 4.320 -0.010 0.000 0.291 61 A C -1.623 175.982 177.584 0.035 0.000 1.062 61 A CA 0.050 52.059 52.037 -0.046 0.000 0.666 61 A CB 1.782 20.841 19.000 0.099 0.000 1.281 61 A HN 1.321 nan 8.150 nan 0.000 0.421 62 D N -0.189 120.232 120.400 0.035 0.000 2.723 62 D HA 0.414 5.048 4.640 -0.010 0.000 0.247 62 D C 0.449 176.729 176.300 -0.033 0.000 1.134 62 D CA -0.401 53.523 54.000 -0.126 0.000 1.099 62 D CB 0.325 40.934 40.800 -0.319 0.000 1.287 62 D HN 0.336 nan 8.370 nan 0.000 0.634 63 K N -0.914 119.449 120.400 -0.063 0.000 2.439 63 K HA 0.020 4.334 4.320 -0.010 0.000 0.197 63 K C 1.263 177.885 176.600 0.036 0.000 1.041 63 K CA 1.181 57.461 56.287 -0.012 0.000 0.970 63 K CB -0.003 32.477 32.500 -0.033 0.000 0.773 63 K HN 0.460 nan 8.250 nan 0.000 0.479 64 S N -0.646 115.094 115.700 0.067 0.000 2.619 64 S HA 0.187 4.651 4.470 -0.010 0.000 0.238 64 S C 0.559 175.251 174.600 0.155 0.000 1.068 64 S CA -0.664 57.595 58.200 0.099 0.000 0.926 64 S CB 0.495 63.747 63.200 0.086 0.000 0.864 64 S HN -0.008 nan 8.310 nan 0.000 0.493 65 R N -0.002 120.628 120.500 0.218 0.000 2.686 65 R HA 0.589 4.923 4.340 -0.010 0.000 0.286 65 R C -2.001 174.516 176.300 0.361 0.000 0.969 65 R CA -0.661 55.615 56.100 0.294 0.000 0.898 65 R CB 1.825 32.324 30.300 0.333 0.000 1.183 65 R HN 0.408 nan 8.270 nan 0.000 0.456 66 Y N 1.032 121.452 120.300 0.200 0.000 2.429 66 Y HA 0.728 5.272 4.550 -0.010 0.000 0.342 66 Y C -1.296 174.724 175.900 0.201 0.000 1.004 66 Y CA -0.575 57.631 58.100 0.177 0.000 1.075 66 Y CB 1.870 40.405 38.460 0.124 0.000 1.214 66 Y HN 0.753 nan 8.280 nan 0.000 0.455 67 A N 5.790 128.405 122.820 -0.341 0.000 2.539 67 A HA 0.803 5.117 4.320 -0.010 0.000 0.296 67 A C -2.016 175.398 177.584 -0.283 0.000 1.073 67 A CA -0.506 51.446 52.037 -0.142 0.000 0.700 67 A CB 1.096 20.110 19.000 0.024 0.000 1.296 67 A HN 1.012 nan 8.150 nan 0.000 0.405 68 F N -0.098 119.743 119.950 -0.182 0.000 2.654 68 F HA 0.822 5.343 4.527 -0.010 0.000 0.308 68 F C -1.106 174.647 175.800 -0.078 0.000 1.108 68 F CA -0.743 57.164 58.000 -0.156 0.000 0.957 68 F CB 1.567 40.547 39.000 -0.034 0.000 1.309 68 F HN 0.662 nan 8.300 nan 0.000 0.446 69 K N 2.827 123.168 120.400 -0.099 0.000 2.427 69 K HA 0.443 4.757 4.320 -0.010 0.000 0.252 69 K C -2.272 174.289 176.600 -0.066 0.000 0.931 69 K CA -0.844 55.301 56.287 -0.237 0.000 0.793 69 K CB 2.107 34.505 32.500 -0.171 0.000 1.211 69 K HN 0.874 nan 8.250 nan 0.000 0.426 70 Y N 3.864 123.909 120.300 -0.426 0.000 2.320 70 Y HA 0.575 5.118 4.550 -0.010 0.000 0.334 70 Y C -1.434 174.231 175.900 -0.393 0.000 1.055 70 Y CA -0.439 57.402 58.100 -0.431 0.000 1.143 70 Y CB 1.405 39.274 38.460 -0.984 0.000 1.193 70 Y HN 0.306 nan 8.280 nan 0.000 0.477 71 V N 6.613 126.137 119.914 -0.649 0.000 2.969 71 V HA 0.435 4.549 4.120 -0.010 0.000 0.304 71 V C -1.766 174.084 176.094 -0.407 0.000 1.192 71 V CA -0.562 61.516 62.300 -0.369 0.000 0.962 71 V CB 2.184 33.904 31.823 -0.172 0.000 1.045 71 V HN 1.031 nan 8.190 nan 0.000 0.428 72 N N 3.391 121.990 118.700 -0.169 0.000 2.402 72 N HA 0.858 5.592 4.740 -0.010 0.000 0.294 72 N C -0.463 175.109 175.510 0.104 0.000 1.203 72 N CA -0.131 52.912 53.050 -0.011 0.000 0.838 72 N CB 2.409 40.941 38.487 0.077 0.000 1.306 72 N HN 0.945 nan 8.380 nan 0.000 0.510 73 G N -0.012 108.915 108.800 0.211 0.000 3.113 73 G HA2 0.337 4.291 3.960 -0.010 0.000 0.301 73 G HA3 0.337 4.291 3.960 -0.010 0.000 0.301 73 G C -1.814 173.150 174.900 0.106 0.000 1.606 73 G CA -0.384 44.793 45.100 0.129 0.000 1.060 73 G HN 0.651 nan 8.290 nan 0.000 0.540 74 H N 2.988 122.068 119.070 0.018 0.000 2.675 74 H HA 0.317 4.867 4.556 -0.010 0.000 0.258 74 H C -1.943 173.397 175.328 0.021 0.000 1.271 74 H CA -1.999 54.062 56.048 0.022 0.000 1.462 74 H CB 2.074 31.856 29.762 0.033 0.000 1.467 74 H HN 0.233 nan 8.280 nan 0.000 0.501 75 P HA -0.207 nan 4.420 nan 0.000 0.217 75 P C 1.268 178.600 177.300 0.053 0.000 1.148 75 P CA 1.615 64.744 63.100 0.049 0.000 0.828 75 P CB 0.381 32.089 31.700 0.014 0.000 0.783 76 A N -1.112 121.747 122.820 0.065 0.000 2.209 76 A HA -0.134 4.180 4.320 -0.010 0.000 0.212 76 A C 1.975 179.599 177.584 0.067 0.000 1.158 76 A CA 1.056 53.127 52.037 0.057 0.000 0.742 76 A CB -1.198 17.835 19.000 0.055 0.000 0.790 76 A HN 0.098 nan 8.150 nan 0.000 0.472 77 N N 0.556 119.312 118.700 0.093 0.000 2.149 77 N HA -0.147 4.587 4.740 -0.010 0.000 0.188 77 N C 1.950 177.485 175.510 0.043 0.000 1.019 77 N CA 2.092 55.186 53.050 0.074 0.000 0.857 77 N CB -0.642 37.896 38.487 0.086 0.000 0.997 77 N HN 0.687 nan 8.380 nan 0.000 0.426 78 T N -2.119 112.451 114.554 0.026 0.000 2.881 78 T HA -0.012 4.332 4.350 -0.010 0.000 0.270 78 T C 1.853 176.554 174.700 0.002 0.000 1.068 78 T CA 1.139 63.237 62.100 -0.003 0.000 1.131 78 T CB -0.373 68.482 68.868 -0.022 0.000 0.871 78 T HN 0.177 nan 8.240 nan 0.000 0.479 79 A N 1.792 124.619 122.820 0.012 0.000 2.119 79 A HA 0.108 4.421 4.320 -0.010 0.000 0.217 79 A C 2.271 179.864 177.584 0.015 0.000 1.153 79 A CA 0.569 52.613 52.037 0.011 0.000 0.692 79 A CB -0.371 18.638 19.000 0.016 0.000 0.799 79 A HN 0.578 nan 8.150 nan 0.000 0.458 80 R N -1.217 119.296 120.500 0.021 0.000 2.507 80 R HA 0.202 4.536 4.340 -0.010 0.000 0.298 80 R C -0.310 176.005 176.300 0.025 0.000 0.999 80 R CA 0.202 56.316 56.100 0.023 0.000 1.082 80 R CB -0.066 30.251 30.300 0.029 0.000 1.246 80 R HN 0.531 nan 8.270 nan 0.000 0.553 81 N N 0.164 118.876 118.700 0.020 0.000 2.782 81 N HA -0.171 4.563 4.740 -0.010 0.000 0.251 81 N C -1.078 174.463 175.510 0.051 0.000 1.101 81 N CA 0.696 53.760 53.050 0.023 0.000 0.764 81 N CB -0.958 37.544 38.487 0.025 0.000 1.122 81 N HN 0.196 nan 8.380 nan 0.000 0.561 82 L N -0.012 121.245 121.223 0.057 0.000 2.322 82 L HA 0.426 4.760 4.340 -0.010 0.000 0.269 82 L C 0.778 177.721 176.870 0.122 0.000 1.012 82 L CA -0.913 53.994 54.840 0.112 0.000 0.815 82 L CB 1.111 43.215 42.059 0.075 0.000 1.295 82 L HN 0.208 nan 8.230 nan 0.000 0.438 83 H N 0.348 119.436 119.070 0.029 0.000 2.652 83 H HA 0.035 4.584 4.556 -0.010 0.000 0.349 83 H C 0.414 175.767 175.328 0.043 0.000 1.099 83 H CA -0.225 55.846 56.048 0.037 0.000 1.417 83 H CB 1.582 31.368 29.762 0.040 0.000 1.457 83 H HN 0.658 nan 8.280 nan 0.000 0.568 84 T N 2.581 117.210 114.554 0.125 0.000 2.788 84 T HA -0.052 4.292 4.350 -0.010 0.000 0.268 84 T C 1.090 175.872 174.700 0.137 0.000 1.044 84 T CA 0.778 62.947 62.100 0.116 0.000 1.139 84 T CB 0.149 69.062 68.868 0.075 0.000 0.867 84 T HN 0.215 nan 8.240 nan 0.000 0.454 88 F N -1.406 118.602 119.950 0.097 0.000 2.713 88 F HA 0.943 5.464 4.527 -0.010 0.000 0.311 88 F C 0.039 175.786 175.800 -0.088 0.000 1.141 88 F CA -0.290 57.714 58.000 0.007 0.000 0.939 88 F CB 1.081 40.082 39.000 0.001 0.000 1.325 88 F HN 1.491 nan 8.300 nan 0.000 0.453 89 G N 0.174 108.989 108.800 0.025 0.000 2.687 89 G HA2 0.657 4.611 3.960 -0.010 0.000 0.291 89 G HA3 0.657 4.611 3.960 -0.010 0.000 0.291 89 G C -2.507 172.230 174.900 -0.272 0.000 1.420 89 G CA -1.050 43.845 45.100 -0.342 0.000 0.796 89 G HN 0.847 nan 8.290 nan 0.000 0.485 90 V N 0.002 119.625 119.914 -0.485 0.000 2.841 90 V HA 0.645 4.759 4.120 -0.010 0.000 0.310 90 V C -1.173 174.902 176.094 -0.031 0.000 1.090 90 V CA -0.734 61.464 62.300 -0.170 0.000 0.930 90 V CB 1.902 33.707 31.823 -0.030 0.000 1.014 90 V HN 0.764 nan 8.190 nan 0.000 0.425 91 L N 3.999 125.245 121.223 0.039 0.000 2.333 91 L HA 0.960 5.294 4.340 -0.010 0.000 0.280 91 L C -0.049 176.903 176.870 0.136 0.000 1.004 91 L CA 0.011 54.899 54.840 0.079 0.000 0.820 91 L CB 1.168 43.237 42.059 0.018 0.000 1.247 91 L HN 0.863 nan 8.230 nan 0.000 0.416 92 A N 3.182 126.138 122.820 0.227 0.000 2.430 92 A HA 0.602 4.916 4.320 -0.010 0.000 0.300 92 A C -1.369 176.342 177.584 0.212 0.000 1.124 92 A CA -0.669 51.490 52.037 0.202 0.000 0.766 92 A CB 1.144 20.263 19.000 0.198 0.000 1.328 92 A HN 0.694 nan 8.150 nan 0.000 0.424 93 D N 0.550 121.064 120.400 0.189 0.000 2.295 93 D HA 0.363 4.997 4.640 -0.010 0.000 0.248 93 D C 0.962 177.350 176.300 0.147 0.000 1.154 93 D CA -0.126 53.980 54.000 0.176 0.000 0.857 93 D CB 1.113 42.028 40.800 0.192 0.000 1.117 93 D HN 0.087 nan 8.370 nan 0.000 0.468 94 V N 3.610 123.610 119.914 0.144 0.000 2.343 94 V HA -0.186 3.928 4.120 -0.010 0.000 0.247 94 V C 1.397 177.533 176.094 0.071 0.000 1.051 94 V CA 1.614 63.981 62.300 0.111 0.000 1.036 94 V CB -0.343 31.551 31.823 0.118 0.000 0.654 94 V HN 0.664 nan 8.190 nan 0.000 0.451 95 D N -0.264 120.180 120.400 0.073 0.000 2.363 95 D HA -0.033 4.601 4.640 -0.010 0.000 0.220 95 D C 2.028 178.360 176.300 0.053 0.000 0.994 95 D CA 1.369 55.401 54.000 0.053 0.000 0.890 95 D CB 0.305 41.133 40.800 0.047 0.000 0.906 95 D HN 0.659 nan 8.370 nan 0.000 0.530 96 S N -2.398 113.348 115.700 0.077 0.000 2.653 96 S HA 0.330 4.794 4.470 -0.010 0.000 0.259 96 S C 1.728 176.387 174.600 0.099 0.000 1.076 96 S CA 0.554 58.808 58.200 0.089 0.000 1.051 96 S CB 1.073 64.349 63.200 0.127 0.000 0.994 96 S HN 0.164 nan 8.310 nan 0.000 0.552 97 G N 0.765 109.617 108.800 0.088 0.000 2.179 97 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.260 97 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.260 97 G C -0.115 174.834 174.900 0.081 0.000 0.977 97 G CA 0.289 45.410 45.100 0.035 0.000 0.641 97 G HN 0.739 nan 8.290 nan 0.000 0.533 98 Y N 3.443 123.774 120.300 0.051 0.000 2.544 98 Y HA 0.451 4.995 4.550 -0.010 0.000 0.330 98 Y C -1.685 174.246 175.900 0.052 0.000 1.136 98 Y CA -1.398 56.744 58.100 0.071 0.000 1.417 98 Y CB 1.022 39.566 38.460 0.140 0.000 1.229 98 Y HN 0.113 nan 8.280 nan 0.000 0.532 99 P HA 0.027 nan 4.420 nan 0.000 0.280 99 P C 0.096 177.180 177.300 -0.360 0.000 1.300 99 P CA 0.138 63.053 63.100 -0.308 0.000 0.785 99 P CB 1.517 33.054 31.700 -0.270 0.000 0.874 100 V N 3.990 123.873 119.914 -0.052 0.000 2.535 100 V HA -0.042 4.072 4.120 -0.010 0.000 0.246 100 V C 1.197 177.269 176.094 -0.036 0.000 1.045 100 V CA 1.296 63.593 62.300 -0.006 0.000 1.058 100 V CB -0.479 31.405 31.823 0.102 0.000 0.689 100 V HN 0.430 nan 8.190 nan 0.000 0.461 101 L N 0.284 121.523 121.223 0.027 0.000 2.436 101 L HA 0.696 5.030 4.340 -0.010 0.000 0.268 101 L C -1.283 175.627 176.870 0.068 0.000 0.974 101 L CA -0.616 54.276 54.840 0.088 0.000 0.826 101 L CB 1.960 44.089 42.059 0.116 0.000 1.291 101 L HN 0.062 nan 8.230 nan 0.000 0.406 102 L N 4.125 125.422 121.223 0.125 0.000 2.333 102 L HA 0.867 5.201 4.340 -0.010 0.000 0.280 102 L C -0.804 176.230 176.870 0.274 0.000 1.004 102 L CA 0.357 55.286 54.840 0.148 0.000 0.820 102 L CB 1.655 43.764 42.059 0.084 0.000 1.247 102 L HN 0.712 nan 8.230 nan 0.000 0.416 103 S N 2.452 118.270 115.700 0.196 0.000 2.546 103 S HA 0.635 5.098 4.470 -0.010 0.000 0.274 103 S C -1.046 173.654 174.600 0.168 0.000 1.121 103 S CA -0.634 57.658 58.200 0.153 0.000 0.887 103 S CB 1.186 64.429 63.200 0.071 0.000 1.094 103 S HN 0.827 nan 8.310 nan 0.000 0.474 104 E N 2.814 123.078 120.200 0.107 0.000 2.418 104 E HA 0.274 4.618 4.350 -0.010 0.000 0.261 104 E C -0.160 176.491 176.600 0.085 0.000 1.070 104 E CA 0.151 56.620 56.400 0.115 0.000 0.931 104 E CB 0.215 29.929 29.700 0.024 0.000 0.954 104 E HN 0.577 nan 8.360 nan 0.000 0.439 105 L N 2.191 123.467 121.223 0.087 0.000 3.521 105 L HA 0.117 4.450 4.340 -0.010 0.000 0.323 105 L C 0.861 177.728 176.870 -0.005 0.000 1.268 105 L CA 0.051 54.909 54.840 0.030 0.000 1.064 105 L CB 0.348 42.413 42.059 0.011 0.000 1.455 105 L HN 0.669 nan 8.230 nan 0.000 0.622 106 T N 0.313 114.866 114.554 -0.002 0.000 2.732 106 T HA -0.048 4.296 4.350 -0.010 0.000 0.261 106 T C 1.910 176.550 174.700 -0.099 0.000 1.040 106 T CA 1.388 63.465 62.100 -0.038 0.000 1.145 106 T CB 0.084 68.917 68.868 -0.058 0.000 0.866 106 T HN 0.162 nan 8.240 nan 0.000 0.427 107 I N 1.460 121.969 120.570 -0.101 0.000 2.252 107 I HA -0.124 4.040 4.170 -0.010 0.000 0.245 107 I C 2.940 178.906 176.117 -0.252 0.000 1.102 107 I CA 1.029 62.231 61.300 -0.163 0.000 1.385 107 I CB -0.491 37.461 38.000 -0.079 0.000 1.064 107 I HN 0.180 nan 8.210 nan 0.000 0.414 108 A N 0.302 123.036 122.820 -0.143 0.000 1.972 108 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 108 A C 2.370 179.889 177.584 -0.109 0.000 1.169 108 A CA 2.311 54.287 52.037 -0.102 0.000 0.635 108 A CB -1.004 18.007 19.000 0.019 0.000 0.810 108 A HN 0.379 nan 8.150 nan 0.000 0.446 109 T N 0.140 114.624 114.554 -0.117 0.000 2.746 109 T HA -0.013 4.330 4.350 -0.010 0.000 0.267 109 T C 2.240 176.842 174.700 -0.163 0.000 1.039 109 T CA 1.528 63.570 62.100 -0.096 0.000 1.142 109 T CB -0.404 68.422 68.868 -0.069 0.000 0.866 109 T HN 0.602 nan 8.240 nan 0.000 0.444 110 A N 1.041 123.656 122.820 -0.341 0.000 1.933 110 A HA 0.007 4.321 4.320 -0.010 0.000 0.218 110 A C 2.282 179.594 177.584 -0.454 0.000 1.175 110 A CA 1.209 52.917 52.037 -0.550 0.000 0.628 110 A CB -0.794 17.434 19.000 -1.288 0.000 0.814 110 A HN 0.473 nan 8.150 nan 0.000 0.444 111 L N -0.516 120.454 121.223 -0.421 0.000 2.027 111 L HA -0.201 4.133 4.340 -0.010 0.000 0.206 111 L C 2.804 179.674 176.870 0.001 0.000 1.074 111 L CA 1.780 56.532 54.840 -0.146 0.000 0.745 111 L CB -0.464 41.451 42.059 -0.241 0.000 0.898 111 L HN 0.546 nan 8.230 nan 0.000 0.433 112 R N -0.669 119.835 120.500 0.006 0.000 2.148 112 R HA -0.069 4.265 4.340 -0.010 0.000 0.227 112 R C 1.798 178.133 176.300 0.059 0.000 1.103 112 R CA 1.677 57.807 56.100 0.051 0.000 0.983 112 R CB -1.777 28.562 30.300 0.064 0.000 0.874 112 R HN 0.070 nan 8.270 nan 0.000 0.451 113 T N 0.485 115.066 114.554 0.044 0.000 2.857 113 T HA 0.082 4.426 4.350 -0.010 0.000 0.266 113 T C 1.947 176.719 174.700 0.120 0.000 1.048 113 T CA 1.377 63.533 62.100 0.093 0.000 1.139 113 T CB -0.351 68.557 68.868 0.068 0.000 0.874 113 T HN 0.456 nan 8.240 nan 0.000 0.455 114 A N 1.467 124.348 122.820 0.100 0.000 1.898 114 A HA 0.236 4.549 4.320 -0.010 0.000 0.216 114 A C 2.619 180.222 177.584 0.032 0.000 1.181 114 A CA 1.663 53.777 52.037 0.129 0.000 0.620 114 A CB -1.028 18.084 19.000 0.187 0.000 0.819 114 A HN 0.485 nan 8.150 nan 0.000 0.442 115 A N -1.036 121.791 122.820 0.012 0.000 1.930 115 A HA -0.058 4.256 4.320 -0.010 0.000 0.217 115 A C 2.288 179.814 177.584 -0.097 0.000 1.175 115 A CA 2.224 54.221 52.037 -0.067 0.000 0.627 115 A CB -1.145 17.822 19.000 -0.054 0.000 0.815 115 A HN 0.418 nan 8.150 nan 0.000 0.443 116 T N -0.142 114.403 114.554 -0.016 0.000 2.777 116 T HA -0.090 4.254 4.350 -0.010 0.000 0.266 116 T C 2.264 176.947 174.700 -0.028 0.000 1.040 116 T CA 1.648 63.736 62.100 -0.020 0.000 1.141 116 T CB -0.283 68.683 68.868 0.162 0.000 0.868 116 T HN 0.464 nan 8.240 nan 0.000 0.444 117 S N 0.921 116.692 115.700 0.119 0.000 2.382 117 S HA 0.022 4.486 4.470 -0.010 0.000 0.228 117 S C 0.966 175.519 174.600 -0.078 0.000 1.027 117 S CA 0.261 58.580 58.200 0.200 0.000 0.991 117 S CB -0.428 63.008 63.200 0.394 0.000 0.823 117 S HN 0.318 nan 8.310 nan 0.000 0.469 121 A N 0.389 123.014 122.820 -0.324 0.000 1.902 121 A HA -0.130 4.184 4.320 -0.010 0.000 0.217 121 A C 1.924 179.326 177.584 -0.303 0.000 1.181 121 A CA 1.975 53.823 52.037 -0.315 0.000 0.623 121 A CB -0.692 18.384 19.000 0.127 0.000 0.818 121 A HN 0.625 nan 8.150 nan 0.000 0.443 122 Q N -0.757 118.889 119.800 -0.257 0.000 2.135 122 Q HA -0.145 4.189 4.340 -0.010 0.000 0.204 122 Q C 2.220 178.085 176.000 -0.225 0.000 0.981 122 Q CA 1.554 57.233 55.803 -0.207 0.000 0.856 122 Q CB -0.334 28.287 28.738 -0.195 0.000 0.902 122 Q HN 0.701 nan 8.270 nan 0.000 0.425 123 A N -0.335 122.311 122.820 -0.290 0.000 2.081 123 A HA 0.075 4.389 4.320 -0.010 0.000 0.214 123 A C 1.728 179.100 177.584 -0.354 0.000 1.158 123 A CA 0.505 52.367 52.037 -0.292 0.000 0.724 123 A CB 0.147 18.962 19.000 -0.308 0.000 0.826 123 A HN 0.240 nan 8.150 nan 0.000 0.463 124 L N -1.657 119.292 121.223 -0.456 0.000 2.577 124 L HA 0.341 4.675 4.340 -0.010 0.000 0.225 124 L C 1.379 178.020 176.870 -0.380 0.000 1.053 124 L CA 0.256 54.799 54.840 -0.496 0.000 0.866 124 L CB -0.230 41.434 42.059 -0.659 0.000 1.132 124 L HN 0.261 nan 8.230 nan 0.000 0.486 125 A N 0.863 123.405 122.820 -0.462 0.000 2.366 125 A HA 0.374 4.688 4.320 -0.010 0.000 0.249 125 A C 0.113 177.637 177.584 -0.101 0.000 1.084 125 A CA -0.262 51.633 52.037 -0.236 0.000 0.794 125 A CB 0.167 19.062 19.000 -0.175 0.000 1.034 125 A HN 0.202 nan 8.150 nan 0.000 0.491 126 R N 1.538 122.023 120.500 -0.025 0.000 2.537 126 R HA 0.143 4.477 4.340 -0.010 0.000 0.280 126 R C -1.437 174.855 176.300 -0.015 0.000 1.058 126 R CA -0.967 55.125 56.100 -0.013 0.000 1.057 126 R CB 0.397 30.704 30.300 0.012 0.000 0.973 126 R HN 0.606 nan 8.270 nan 0.000 0.438 127 P HA -0.149 nan 4.420 nan 0.000 0.221 127 P C -0.252 177.047 177.300 -0.001 0.000 1.145 127 P CA 1.274 64.364 63.100 -0.018 0.000 0.795 127 P CB 0.158 31.845 31.700 -0.023 0.000 0.775 128 N N -0.006 118.697 118.700 0.005 0.000 2.383 128 N HA 0.183 4.917 4.740 -0.010 0.000 0.192 128 N C 0.585 176.109 175.510 0.023 0.000 1.141 128 N CA -0.118 52.939 53.050 0.012 0.000 0.851 128 N CB -0.855 37.638 38.487 0.010 0.000 0.976 128 N HN 0.060 nan 8.380 nan 0.000 0.465 129 A N 1.553 124.392 122.820 0.031 0.000 2.565 129 A HA 0.187 4.501 4.320 -0.010 0.000 0.237 129 A C 1.223 178.838 177.584 0.053 0.000 1.053 129 A CA 0.045 52.110 52.037 0.047 0.000 0.755 129 A CB 0.094 19.135 19.000 0.069 0.000 0.980 129 A HN 0.697 nan 8.150 nan 0.000 0.506 130 R N 0.822 121.350 120.500 0.048 0.000 2.637 130 R HA 0.306 4.639 4.340 -0.010 0.000 0.262 130 R C 0.457 176.786 176.300 0.048 0.000 0.959 130 R CA 0.087 56.218 56.100 0.052 0.000 1.061 130 R CB 0.216 30.540 30.300 0.041 0.000 1.610 130 R HN 0.552 nan 8.270 nan 0.000 0.548 134 L N 4.169 125.388 121.223 -0.006 0.000 2.366 134 L HA 0.620 4.954 4.340 -0.010 0.000 0.266 134 L C -1.114 175.780 176.870 0.041 0.000 1.010 134 L CA -0.560 54.281 54.840 0.002 0.000 0.879 134 L CB 0.886 42.946 42.059 0.002 0.000 1.228 134 L HN 0.563 nan 8.230 nan 0.000 0.439 135 I N 4.741 125.341 120.570 0.051 0.000 2.312 135 I HA 0.656 4.820 4.170 -0.010 0.000 0.291 135 I C 0.833 176.984 176.117 0.056 0.000 1.031 135 I CA -0.487 60.867 61.300 0.090 0.000 1.293 135 I CB 0.307 38.369 38.000 0.103 0.000 1.403 135 I HN 0.737 nan 8.210 nan 0.000 0.484 136 G N 5.498 114.314 108.800 0.027 0.000 3.445 136 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.686 136 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.686 136 G C -0.405 174.497 174.900 0.003 0.000 1.113 136 G CA -0.821 44.282 45.100 0.004 0.000 0.974 136 G HN 0.767 nan 8.290 nan 0.000 0.492 137 N N 1.357 120.043 118.700 -0.023 0.000 2.480 137 N HA 0.424 5.157 4.740 -0.010 0.000 0.281 137 N C 1.311 176.821 175.510 -0.000 0.000 1.381 137 N CA -0.130 52.914 53.050 -0.009 0.000 0.903 137 N CB 0.986 39.452 38.487 -0.035 0.000 1.274 137 N HN 0.764 nan 8.380 nan 0.000 0.505 138 G N 0.306 109.114 108.800 0.015 0.000 2.666 138 G HA2 0.381 4.335 3.960 -0.010 0.000 0.207 138 G HA3 0.381 4.335 3.960 -0.010 0.000 0.207 138 G C 1.153 176.090 174.900 0.061 0.000 1.481 138 G CA 0.194 45.304 45.100 0.017 0.000 1.071 138 G HN 0.186 nan 8.290 nan 0.000 0.572 139 A N -1.198 121.662 122.820 0.066 0.000 1.917 139 A HA -0.115 4.199 4.320 -0.010 0.000 0.219 139 A C 2.306 180.043 177.584 0.255 0.000 1.182 139 A CA 2.177 54.300 52.037 0.144 0.000 0.633 139 A CB -0.486 18.583 19.000 0.116 0.000 0.819 139 A HN 0.431 nan 8.150 nan 0.000 0.448 140 Q N 0.177 120.088 119.800 0.185 0.000 2.245 140 Q HA -0.093 4.241 4.340 -0.010 0.000 0.201 140 Q C 2.423 178.601 176.000 0.297 0.000 0.955 140 Q CA 1.461 57.401 55.803 0.229 0.000 0.870 140 Q CB -0.788 28.029 28.738 0.132 0.000 0.945 140 Q HN 0.874 nan 8.270 nan 0.000 0.461 141 S N 1.350 117.166 115.700 0.194 0.000 2.368 141 S HA -0.250 4.214 4.470 -0.010 0.000 0.226 141 S C 1.763 176.436 174.600 0.123 0.000 1.044 141 S CA 1.586 59.869 58.200 0.139 0.000 1.062 141 S CB -0.296 62.948 63.200 0.074 0.000 0.931 141 S HN 0.266 nan 8.310 nan 0.000 0.440 142 E N 1.062 121.303 120.200 0.069 0.000 2.118 142 E HA 0.012 4.356 4.350 -0.010 0.000 0.195 142 E C 1.670 178.194 176.600 -0.125 0.000 0.992 142 E CA 1.498 57.843 56.400 -0.090 0.000 0.804 142 E CB -0.529 29.017 29.700 -0.257 0.000 0.741 142 E HN 0.731 nan 8.360 nan 0.000 0.458 143 F N 0.817 120.803 119.950 0.060 0.000 2.146 143 F HA -0.157 4.363 4.527 -0.011 0.000 0.298 143 F C 2.462 178.322 175.800 0.100 0.000 1.096 143 F CA 0.917 58.953 58.000 0.060 0.000 1.275 143 F CB -0.262 38.767 39.000 0.048 0.000 1.008 143 F HN -0.030 nan 8.300 nan 0.000 0.480 144 Q N 0.420 120.416 119.800 0.327 0.000 2.084 144 Q HA -0.145 4.188 4.340 -0.010 0.000 0.202 144 Q C 2.604 178.823 176.000 0.365 0.000 0.978 144 Q CA 1.463 57.478 55.803 0.353 0.000 0.844 144 Q CB -0.931 27.991 28.738 0.308 0.000 0.898 144 Q HN 0.445 nan 8.270 nan 0.000 0.426 145 A N 1.175 124.119 122.820 0.206 0.000 1.865 145 A HA -0.169 4.144 4.320 -0.010 0.000 0.217 145 A C 2.241 179.908 177.584 0.139 0.000 1.191 145 A CA 1.253 53.376 52.037 0.144 0.000 0.623 145 A CB -0.851 18.174 19.000 0.042 0.000 0.826 145 A HN 0.308 nan 8.150 nan 0.000 0.444 146 L N -1.027 120.222 121.223 0.043 0.000 2.093 146 L HA -0.183 4.150 4.340 -0.010 0.000 0.208 146 L C 3.126 180.019 176.870 0.038 0.000 1.085 146 L CA 0.939 55.754 54.840 -0.041 0.000 0.755 146 L CB -0.544 41.415 42.059 -0.166 0.000 0.904 146 L HN 0.489 nan 8.230 nan 0.000 0.435 147 A N 0.035 122.922 122.820 0.111 0.000 1.865 147 A HA -0.246 4.067 4.320 -0.010 0.000 0.217 147 A C 1.982 179.556 177.584 -0.017 0.000 1.191 147 A CA 1.721 53.800 52.037 0.071 0.000 0.623 147 A CB -0.872 18.121 19.000 -0.011 0.000 0.826 147 A HN 0.319 nan 8.150 nan 0.000 0.444 148 F N -1.164 118.836 119.950 0.083 0.000 2.206 148 F HA -0.072 4.448 4.527 -0.012 0.000 0.298 148 F C 2.323 178.151 175.800 0.048 0.000 1.090 148 F CA 1.685 59.726 58.000 0.068 0.000 1.323 148 F CB -0.530 38.515 39.000 0.076 0.000 1.028 148 F HN 0.506 nan 8.300 nan 0.000 0.492 149 H N 0.541 119.674 119.070 0.105 0.000 2.299 149 H HA -0.047 4.503 4.556 -0.009 0.000 0.302 149 H C 1.980 177.249 175.328 -0.099 0.000 1.078 149 H CA 1.749 57.794 56.048 -0.005 0.000 1.323 149 H CB 0.009 29.731 29.762 -0.067 0.000 1.381 149 H HN -0.174 nan 8.280 nan 0.000 0.498 150 K N -0.397 119.751 120.400 -0.419 0.000 2.228 150 K HA -0.031 4.283 4.320 -0.010 0.000 0.202 150 K C 1.099 177.281 176.600 -0.697 0.000 1.051 150 K CA 0.958 56.853 56.287 -0.654 0.000 0.960 150 K CB 0.151 32.248 32.500 -0.672 0.000 0.743 150 K HN 0.610 nan 8.250 nan 0.000 0.458 151 H N -1.470 117.512 119.070 -0.147 0.000 2.986 151 H HA 0.187 4.736 4.556 -0.012 0.000 0.267 151 H C 0.561 175.817 175.328 -0.120 0.000 1.072 151 H CA -0.021 55.946 56.048 -0.134 0.000 1.202 151 H CB 0.831 30.503 29.762 -0.150 0.000 1.535 151 H HN -0.063 nan 8.280 nan 0.000 0.522 152 L N -0.106 121.114 121.223 -0.005 0.000 3.229 152 L HA 0.332 4.666 4.340 -0.010 0.000 0.286 152 L C 1.208 178.110 176.870 0.052 0.000 1.239 152 L CA 0.623 55.480 54.840 0.028 0.000 1.035 152 L CB 0.484 42.588 42.059 0.076 0.000 1.408 152 L HN 0.305 nan 8.230 nan 0.000 0.593 153 G N 0.617 109.416 108.800 -0.001 0.000 2.187 153 G HA2 -0.273 3.680 3.960 -0.010 0.000 0.261 153 G HA3 -0.273 3.680 3.960 -0.010 0.000 0.261 153 G C 0.416 175.360 174.900 0.074 0.000 1.000 153 G CA 0.355 45.459 45.100 0.007 0.000 0.718 153 G HN 0.199 nan 8.290 nan 0.000 0.519 154 I N 1.127 121.780 120.570 0.137 0.000 2.505 154 I HA 0.128 4.291 4.170 -0.010 0.000 0.287 154 I C 1.327 177.582 176.117 0.230 0.000 1.104 154 I CA 0.380 61.782 61.300 0.170 0.000 1.387 154 I CB 0.473 38.595 38.000 0.204 0.000 1.404 154 I HN 0.459 nan 8.210 nan 0.000 0.528 155 E N 4.377 124.666 120.200 0.149 0.000 2.389 155 E HA 0.080 4.424 4.350 -0.010 0.000 0.199 155 E C 0.395 177.026 176.600 0.051 0.000 0.978 155 E CA 0.049 56.530 56.400 0.135 0.000 0.912 155 E CB 0.701 30.459 29.700 0.096 0.000 0.907 155 E HN 0.641 nan 8.360 nan 0.000 0.494 156 E N 1.314 121.537 120.200 0.039 0.000 2.256 156 E HA 0.418 4.762 4.350 -0.010 0.000 0.268 156 E C -1.406 175.196 176.600 0.004 0.000 0.877 156 E CA -0.455 55.951 56.400 0.010 0.000 0.757 156 E CB 1.473 31.180 29.700 0.012 0.000 1.183 156 E HN -0.012 nan 8.360 nan 0.000 0.418 157 I N 4.203 124.768 120.570 -0.009 0.000 2.436 157 I HA 0.300 4.464 4.170 -0.010 0.000 0.289 157 I C -0.820 175.295 176.117 -0.003 0.000 1.010 157 I CA -1.135 60.159 61.300 -0.010 0.000 1.098 157 I CB 2.060 40.052 38.000 -0.014 0.000 1.266 157 I HN 0.325 nan 8.210 nan 0.000 0.434 158 V N 5.808 125.723 119.914 0.002 0.000 2.328 158 V HA 0.618 4.732 4.120 -0.010 0.000 0.278 158 V C 0.372 176.485 176.094 0.033 0.000 1.021 158 V CA -0.425 61.884 62.300 0.016 0.000 0.838 158 V CB 1.195 33.026 31.823 0.014 0.000 0.999 158 V HN 0.812 nan 8.190 nan 0.000 0.447 159 A N 4.929 127.777 122.820 0.046 0.000 2.325 159 A HA 0.887 5.201 4.320 -0.010 0.000 0.333 159 A C -1.362 176.301 177.584 0.132 0.000 1.155 159 A CA -0.545 51.530 52.037 0.064 0.000 0.814 159 A CB 1.293 20.309 19.000 0.027 0.000 1.206 159 A HN 0.882 nan 8.150 nan 0.000 0.482 160 Y N 0.888 121.185 120.300 -0.005 0.000 2.479 160 Y HA 0.587 5.131 4.550 -0.011 0.000 0.338 160 Y C -1.583 174.318 175.900 0.001 0.000 1.055 160 Y CA -0.890 57.209 58.100 -0.002 0.000 1.023 160 Y CB 1.953 40.411 38.460 -0.003 0.000 1.287 160 Y HN 0.742 nan 8.280 nan 0.000 0.447 161 D N 2.414 122.210 120.400 -1.007 0.000 2.837 161 D HA 0.138 4.772 4.640 -0.010 0.000 0.220 161 D C 0.487 176.272 176.300 -0.857 0.000 1.236 161 D CA 0.242 53.831 54.000 -0.685 0.000 0.838 161 D CB 2.435 43.056 40.800 -0.297 0.000 1.647 161 D HN 0.724 nan 8.370 nan 0.000 0.486 162 T N 0.017 114.278 114.554 -0.489 0.000 2.803 162 T HA -0.162 4.182 4.350 -0.010 0.000 0.269 162 T C 0.719 175.311 174.700 -0.180 0.000 1.052 162 T CA 0.832 62.786 62.100 -0.244 0.000 1.136 162 T CB -0.048 68.782 68.868 -0.064 0.000 0.864 162 T HN 0.290 nan 8.240 nan 0.000 0.467 163 D N 3.191 123.487 120.400 -0.174 0.000 2.411 163 D HA 0.219 4.853 4.640 -0.010 0.000 0.225 163 D C -1.269 174.956 176.300 -0.125 0.000 1.156 163 D CA -2.898 51.035 54.000 -0.112 0.000 0.874 163 D CB 1.553 42.305 40.800 -0.081 0.000 1.034 163 D HN 0.077 nan 8.370 nan 0.000 0.502 164 P HA -0.164 nan 4.420 nan 0.000 0.219 164 P C 1.584 178.851 177.300 -0.056 0.000 1.146 164 P CA 0.220 63.274 63.100 -0.076 0.000 0.808 164 P CB 0.558 32.234 31.700 -0.041 0.000 0.779 165 L N -0.590 120.604 121.223 -0.048 0.000 2.217 165 L HA -0.022 4.312 4.340 -0.010 0.000 0.211 165 L C 2.545 179.391 176.870 -0.040 0.000 1.107 165 L CA 1.592 56.410 54.840 -0.036 0.000 0.783 165 L CB -1.616 40.426 42.059 -0.029 0.000 0.919 165 L HN -0.029 nan 8.230 nan 0.000 0.442 166 A N -0.784 122.003 122.820 -0.053 0.000 1.898 166 A HA -0.169 4.145 4.320 -0.010 0.000 0.216 166 A C 2.280 179.836 177.584 -0.046 0.000 1.181 166 A CA 2.090 54.096 52.037 -0.050 0.000 0.620 166 A CB -0.700 18.261 19.000 -0.064 0.000 0.819 166 A HN 0.396 nan 8.150 nan 0.000 0.442 167 T N 0.428 114.946 114.554 -0.061 0.000 2.746 167 T HA -0.011 4.333 4.350 -0.010 0.000 0.267 167 T C 2.215 176.898 174.700 -0.027 0.000 1.039 167 T CA 1.500 63.572 62.100 -0.047 0.000 1.142 167 T CB -0.453 68.381 68.868 -0.057 0.000 0.866 167 T HN 0.584 nan 8.240 nan 0.000 0.444 168 A N 1.903 124.707 122.820 -0.027 0.000 1.908 168 A HA -0.155 4.159 4.320 -0.010 0.000 0.218 168 A C 2.230 179.805 177.584 -0.015 0.000 1.181 168 A CA 2.044 54.070 52.037 -0.017 0.000 0.627 168 A CB -0.587 18.402 19.000 -0.017 0.000 0.818 168 A HN 0.530 nan 8.150 nan 0.000 0.445 169 K N -0.522 119.867 120.400 -0.017 0.000 2.032 169 K HA -0.180 4.134 4.320 -0.010 0.000 0.209 169 K C 1.964 178.557 176.600 -0.011 0.000 1.048 169 K CA 1.757 58.036 56.287 -0.014 0.000 0.927 169 K CB -0.392 32.099 32.500 -0.015 0.000 0.712 169 K HN 0.325 nan 8.250 nan 0.000 0.441 170 L N 1.809 123.025 121.223 -0.012 0.000 2.012 170 L HA -0.158 4.176 4.340 -0.010 0.000 0.210 170 L C 2.114 178.981 176.870 -0.005 0.000 1.073 170 L CA 1.657 56.492 54.840 -0.009 0.000 0.748 170 L CB -0.356 41.699 42.059 -0.007 0.000 0.891 170 L HN 0.297 nan 8.230 nan 0.000 0.431 171 I N -0.399 120.167 120.570 -0.006 0.000 2.226 171 I HA -0.287 3.877 4.170 -0.010 0.000 0.245 171 I C 2.576 178.692 176.117 -0.002 0.000 1.100 171 I CA 1.196 62.494 61.300 -0.004 0.000 1.374 171 I CB -0.675 37.322 38.000 -0.006 0.000 1.057 171 I HN 0.398 nan 8.210 nan 0.000 0.413 172 A N 0.684 123.501 122.820 -0.005 0.000 1.930 172 A HA -0.185 4.129 4.320 -0.010 0.000 0.217 172 A C 2.076 179.658 177.584 -0.004 0.000 1.175 172 A CA 1.612 53.645 52.037 -0.006 0.000 0.627 172 A CB -0.579 18.415 19.000 -0.009 0.000 0.815 172 A HN 0.383 nan 8.150 nan 0.000 0.443 173 N N -0.122 118.578 118.700 -0.000 0.000 2.244 173 N HA -0.031 4.703 4.740 -0.010 0.000 0.183 173 N C 1.261 176.797 175.510 0.044 0.000 1.016 173 N CA 1.122 54.175 53.050 0.006 0.000 0.866 173 N CB -0.194 38.287 38.487 -0.010 0.000 0.980 173 N HN 0.509 nan 8.380 nan 0.000 0.430 174 L N 0.213 121.474 121.223 0.064 0.000 2.693 174 L HA 0.186 4.520 4.340 -0.010 0.000 0.235 174 L C 1.950 178.896 176.870 0.127 0.000 1.127 174 L CA -0.053 54.892 54.840 0.174 0.000 0.914 174 L CB 0.092 42.222 42.059 0.118 0.000 1.193 174 L HN 0.007 nan 8.230 nan 0.000 0.502 175 K N 1.833 122.252 120.400 0.032 0.000 2.160 175 K HA -0.216 4.098 4.320 -0.010 0.000 0.206 175 K C 1.809 178.390 176.600 -0.033 0.000 1.047 175 K CA 1.848 58.136 56.287 0.000 0.000 0.930 175 K CB 0.122 32.613 32.500 -0.014 0.000 0.720 175 K HN 0.528 nan 8.250 nan 0.000 0.450 176 E N -0.576 119.562 120.200 -0.103 0.000 2.401 176 E HA -0.196 4.148 4.350 -0.010 0.000 0.199 176 E C -0.341 176.068 176.600 -0.319 0.000 1.023 176 E CA 0.746 57.006 56.400 -0.233 0.000 0.859 176 E CB -0.249 29.247 29.700 -0.341 0.000 0.780 176 E HN 0.335 nan 8.360 nan 0.000 0.523 177 Y N 2.318 122.605 120.300 -0.022 0.000 2.802 177 Y HA 0.132 4.677 4.550 -0.009 0.000 0.330 177 Y C 1.369 177.247 175.900 -0.037 0.000 1.193 177 Y CA -0.368 57.726 58.100 -0.009 0.000 1.427 177 Y CB 0.893 39.340 38.460 -0.023 0.000 1.357 177 Y HN 0.096 nan 8.280 nan 0.000 0.501 178 S N -0.349 115.398 115.700 0.077 0.000 2.440 178 S HA -0.173 4.291 4.470 -0.010 0.000 0.238 178 S C 2.046 176.682 174.600 0.060 0.000 1.010 178 S CA 1.104 59.332 58.200 0.046 0.000 0.972 178 S CB -0.326 62.891 63.200 0.028 0.000 0.774 178 S HN 0.765 nan 8.310 nan 0.000 0.501 179 G N 0.291 109.166 108.800 0.124 0.000 2.920 179 G HA2 0.313 4.267 3.960 -0.010 0.000 0.208 179 G HA3 0.313 4.267 3.960 -0.010 0.000 0.208 179 G C 0.095 175.035 174.900 0.068 0.000 1.159 179 G CA -0.006 45.189 45.100 0.158 0.000 0.784 179 G HN 0.507 nan 8.290 nan 0.000 0.535 180 L N 2.082 123.205 121.223 -0.167 0.000 2.325 180 L HA 0.578 4.912 4.340 -0.010 0.000 0.281 180 L C 0.037 176.822 176.870 -0.143 0.000 1.004 180 L CA -0.608 54.020 54.840 -0.353 0.000 0.823 180 L CB 1.829 43.378 42.059 -0.850 0.000 1.236 180 L HN 0.000 nan 8.230 nan 0.000 0.415 181 T N 3.444 117.949 114.554 -0.082 0.000 2.795 181 T HA 0.722 5.065 4.350 -0.010 0.000 0.282 181 T C -0.122 174.555 174.700 -0.039 0.000 0.980 181 T CA -0.438 61.638 62.100 -0.041 0.000 1.012 181 T CB 0.739 69.598 68.868 -0.016 0.000 0.936 181 T HN 0.472 nan 8.240 nan 0.000 0.457 182 I N 3.734 124.287 120.570 -0.028 0.000 2.447 182 I HA 0.502 4.666 4.170 -0.010 0.000 0.287 182 I C 0.049 176.163 176.117 -0.005 0.000 1.023 182 I CA -1.117 60.172 61.300 -0.018 0.000 1.083 182 I CB 1.806 39.794 38.000 -0.020 0.000 1.245 182 I HN 0.750 nan 8.210 nan 0.000 0.434 183 R N 3.946 124.447 120.500 0.003 0.000 2.750 183 R HA 0.763 5.096 4.340 -0.010 0.000 0.281 183 R C -0.745 175.569 176.300 0.023 0.000 0.972 183 R CA -1.109 54.997 56.100 0.010 0.000 0.912 183 R CB 1.837 32.143 30.300 0.010 0.000 1.187 183 R HN 0.443 nan 8.270 nan 0.000 0.464 184 R N 1.782 122.299 120.500 0.028 0.000 2.340 184 R HA 0.498 4.832 4.340 -0.010 0.000 0.300 184 R C -1.112 175.229 176.300 0.069 0.000 1.069 184 R CA 0.186 56.315 56.100 0.049 0.000 0.984 184 R CB 1.102 31.424 30.300 0.037 0.000 1.003 184 R HN 0.833 nan 8.270 nan 0.000 0.459 185 A N 2.489 125.380 122.820 0.118 0.000 2.311 185 A HA 0.401 4.715 4.320 -0.010 0.000 0.334 185 A C 0.486 178.172 177.584 0.171 0.000 1.139 185 A CA -0.229 51.870 52.037 0.103 0.000 0.830 185 A CB 1.376 20.418 19.000 0.070 0.000 1.234 185 A HN 0.961 nan 8.150 nan 0.000 0.483 186 S N -0.292 115.449 115.700 0.069 0.000 2.558 186 S HA 0.277 4.741 4.470 -0.010 0.000 0.217 186 S C 0.587 175.128 174.600 -0.099 0.000 0.975 186 S CA 0.640 58.885 58.200 0.074 0.000 0.912 186 S CB -0.620 62.597 63.200 0.029 0.000 0.776 186 S HN 1.909 nan 8.310 nan 0.000 0.526 187 S N -1.034 114.442 115.700 -0.373 0.000 2.587 187 S HA 0.518 4.982 4.470 -0.010 0.000 0.269 187 S C 0.487 174.637 174.600 -0.751 0.000 1.154 187 S CA -0.368 57.365 58.200 -0.779 0.000 0.824 187 S CB 1.010 63.997 63.200 -0.355 0.000 1.118 187 S HN -0.042 nan 8.310 nan 0.000 0.462 188 V N 1.522 120.997 119.914 -0.730 0.000 2.295 188 V HA -0.086 4.027 4.120 -0.010 0.000 0.246 188 V C 3.077 179.066 176.094 -0.174 0.000 1.049 188 V CA 2.536 64.645 62.300 -0.319 0.000 1.024 188 V CB -1.643 30.084 31.823 -0.160 0.000 0.648 188 V HN 1.048 nan 8.190 nan 0.000 0.447 189 A N -0.413 122.308 122.820 -0.166 0.000 1.940 189 A HA -0.295 4.019 4.320 -0.010 0.000 0.219 189 A C 2.323 179.855 177.584 -0.087 0.000 1.176 189 A CA 2.124 54.100 52.037 -0.102 0.000 0.631 189 A CB -0.495 18.451 19.000 -0.090 0.000 0.814 189 A HN 0.645 nan 8.150 nan 0.000 0.446 190 E N -0.296 119.838 120.200 -0.110 0.000 2.107 190 E HA -0.048 4.296 4.350 -0.010 0.000 0.191 190 E C 2.106 178.676 176.600 -0.050 0.000 0.982 190 E CA 0.821 57.178 56.400 -0.073 0.000 0.809 190 E CB -0.209 29.446 29.700 -0.075 0.000 0.756 190 E HN 0.532 nan 8.360 nan 0.000 0.459 191 A N 0.938 123.723 122.820 -0.058 0.000 1.930 191 A HA -0.116 4.198 4.320 -0.010 0.000 0.217 191 A C 2.308 179.883 177.584 -0.014 0.000 1.175 191 A CA 1.532 53.560 52.037 -0.014 0.000 0.627 191 A CB -0.596 18.418 19.000 0.023 0.000 0.815 191 A HN 0.309 nan 8.150 nan 0.000 0.443 192 V N -2.476 117.422 119.914 -0.027 0.000 3.306 192 V HA 0.143 4.257 4.120 -0.010 0.000 0.264 192 V C 0.851 176.934 176.094 -0.019 0.000 1.149 192 V CA 0.868 63.155 62.300 -0.022 0.000 1.143 192 V CB -1.053 30.756 31.823 -0.024 0.000 0.767 192 V HN 0.314 nan 8.190 nan 0.000 0.476 193 K N 2.452 122.839 120.400 -0.022 0.000 2.436 193 K HA 0.385 4.699 4.320 -0.010 0.000 0.282 193 K C 1.210 177.803 176.600 -0.010 0.000 1.044 193 K CA 1.037 57.314 56.287 -0.018 0.000 1.028 193 K CB -0.290 32.198 32.500 -0.020 0.000 0.919 193 K HN 0.898 nan 8.250 nan 0.000 0.474 194 G N 2.403 111.199 108.800 -0.007 0.000 2.155 194 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.257 194 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.257 194 G C 0.085 174.985 174.900 0.001 0.000 0.983 194 G CA 0.336 45.435 45.100 -0.002 0.000 0.676 194 G HN 1.000 nan 8.290 nan 0.000 0.528 195 V N -2.922 116.991 119.914 -0.002 0.000 2.904 195 V HA 0.688 4.801 4.120 -0.010 0.000 0.305 195 V C 1.032 177.130 176.094 0.007 0.000 1.067 195 V CA 0.163 62.463 62.300 -0.001 0.000 1.044 195 V CB 1.570 33.386 31.823 -0.013 0.000 1.050 195 V HN 0.034 nan 8.190 nan 0.000 0.475 196 D N 1.650 122.057 120.400 0.013 0.000 2.240 196 D HA 0.257 4.891 4.640 -0.010 0.000 0.206 196 D C 0.473 176.800 176.300 0.044 0.000 0.963 196 D CA 1.298 55.317 54.000 0.032 0.000 0.863 196 D CB 0.628 41.451 40.800 0.038 0.000 0.973 196 D HN 0.564 nan 8.370 nan 0.000 0.501 197 I N 0.979 121.553 120.570 0.007 0.000 2.582 197 I HA 0.325 4.488 4.170 -0.010 0.000 0.292 197 I C -0.741 175.327 176.117 -0.082 0.000 1.066 197 I CA -0.710 60.580 61.300 -0.016 0.000 1.053 197 I CB 3.027 40.987 38.000 -0.067 0.000 1.241 197 I HN -0.338 nan 8.210 nan 0.000 0.421 198 I N 4.284 124.801 120.570 -0.089 0.000 2.382 198 I HA 0.318 4.482 4.170 -0.010 0.000 0.286 198 I C -0.506 175.547 176.117 -0.107 0.000 1.002 198 I CA -0.262 60.987 61.300 -0.085 0.000 1.135 198 I CB 1.972 39.942 38.000 -0.050 0.000 1.288 198 I HN 0.484 nan 8.210 nan 0.000 0.448 199 T N 3.859 118.345 114.554 -0.113 0.000 2.770 199 T HA 0.399 4.743 4.350 -0.010 0.000 0.283 199 T C 0.010 174.701 174.700 -0.014 0.000 0.988 199 T CA -0.512 61.541 62.100 -0.077 0.000 0.957 199 T CB 1.147 69.938 68.868 -0.129 0.000 0.930 199 T HN 0.659 nan 8.240 nan 0.000 0.443 200 T N 0.095 114.656 114.554 0.012 0.000 2.770 200 T HA 0.577 4.921 4.350 -0.010 0.000 0.283 200 T C 0.227 174.952 174.700 0.042 0.000 0.988 200 T CA -0.837 61.280 62.100 0.028 0.000 0.957 200 T CB 0.936 69.818 68.868 0.024 0.000 0.930 200 T HN 0.423 nan 8.240 nan 0.000 0.443 201 V N -0.023 119.919 119.914 0.046 0.000 2.656 201 V HA 0.442 4.556 4.120 -0.010 0.000 0.312 201 V C 0.416 176.534 176.094 0.040 0.000 1.181 201 V CA -0.545 61.785 62.300 0.051 0.000 1.250 201 V CB -0.903 30.963 31.823 0.071 0.000 1.468 201 V HN 1.084 nan 8.190 nan 0.000 0.651 202 T N -0.822 113.752 114.554 0.034 0.000 2.913 202 T HA 0.808 5.152 4.350 -0.010 0.000 0.287 202 T C 0.085 174.797 174.700 0.019 0.000 1.008 202 T CA 0.210 62.325 62.100 0.026 0.000 1.067 202 T CB 1.994 70.882 68.868 0.033 0.000 0.996 202 T HN 1.391 nan 8.240 nan 0.000 0.513 203 A N 2.070 124.897 122.820 0.013 0.000 2.323 203 A HA 0.633 4.947 4.320 -0.010 0.000 0.305 203 A C -0.728 176.857 177.584 0.002 0.000 1.275 203 A CA -0.639 51.404 52.037 0.010 0.000 0.804 203 A CB 0.525 19.534 19.000 0.016 0.000 1.152 203 A HN 0.873 nan 8.150 nan 0.000 0.487 204 D N 1.867 122.262 120.400 -0.008 0.000 2.738 204 D HA 0.096 4.730 4.640 -0.010 0.000 0.218 204 D C -0.776 175.499 176.300 -0.043 0.000 1.345 204 D CA -0.315 53.675 54.000 -0.017 0.000 0.943 204 D CB 1.159 41.956 40.800 -0.006 0.000 1.514 204 D HN 0.386 nan 8.370 nan 0.000 0.585 205 K N 2.496 122.863 120.400 -0.055 0.000 2.121 205 K HA 0.557 4.870 4.320 -0.010 0.000 0.235 205 K C -0.940 175.587 176.600 -0.122 0.000 1.200 205 K CA 0.032 56.264 56.287 -0.093 0.000 1.115 205 K CB -0.354 32.093 32.500 -0.088 0.000 1.474 205 K HN 0.456 nan 8.250 nan 0.000 0.295 206 A N 2.258 124.986 122.820 -0.153 0.000 2.522 206 A HA 0.259 4.573 4.320 -0.010 0.000 0.291 206 A C -1.950 175.525 177.584 -0.181 0.000 1.039 206 A CA -0.898 51.029 52.037 -0.183 0.000 0.643 206 A CB 0.244 19.204 19.000 -0.066 0.000 1.310 206 A HN 0.355 nan 8.150 nan 0.000 0.436 207 Y N 0.616 120.893 120.300 -0.038 0.000 2.480 207 Y HA 0.484 5.028 4.550 -0.011 0.000 0.341 207 Y C 0.907 176.785 175.900 -0.038 0.000 1.031 207 Y CA 1.070 59.142 58.100 -0.047 0.000 1.295 207 Y CB 0.764 39.187 38.460 -0.061 0.000 1.162 207 Y HN 0.962 nan 8.280 nan 0.000 0.523 208 A N 1.744 124.631 122.820 0.112 0.000 2.401 208 A HA 0.702 5.016 4.320 -0.010 0.000 0.310 208 A C -0.229 177.388 177.584 0.055 0.000 1.075 208 A CA -0.758 51.319 52.037 0.066 0.000 0.746 208 A CB 0.885 19.912 19.000 0.044 0.000 1.277 208 A HN 0.672 nan 8.150 nan 0.000 0.425 209 T N 0.765 115.349 114.554 0.050 0.000 3.368 209 T HA 0.336 4.679 4.350 -0.010 0.000 0.321 209 T C 0.862 175.596 174.700 0.058 0.000 1.830 209 T CA -0.372 61.764 62.100 0.060 0.000 1.494 209 T CB -0.541 68.377 68.868 0.085 0.000 1.045 209 T HN 0.375 nan 8.240 nan 0.000 0.729 210 I N 1.137 121.737 120.570 0.051 0.000 2.179 210 I HA 0.021 4.185 4.170 -0.010 0.000 0.242 210 I C 0.981 177.118 176.117 0.034 0.000 1.088 210 I CA 0.877 62.205 61.300 0.047 0.000 1.357 210 I CB -0.506 37.524 38.000 0.050 0.000 1.051 210 I HN 0.493 nan 8.210 nan 0.000 0.409 211 I N 1.765 122.357 120.570 0.036 0.000 2.354 211 I HA 0.210 4.374 4.170 -0.010 0.000 0.292 211 I C 0.421 176.562 176.117 0.039 0.000 0.989 211 I CA -0.226 61.088 61.300 0.024 0.000 1.188 211 I CB 1.055 39.065 38.000 0.017 0.000 1.342 211 I HN 0.118 nan 8.210 nan 0.000 0.457 212 T N 3.065 117.624 114.554 0.009 0.000 2.940 212 T HA 0.488 4.832 4.350 -0.010 0.000 0.288 212 T C -1.959 172.698 174.700 -0.072 0.000 1.033 212 T CA -1.865 60.220 62.100 -0.024 0.000 1.033 212 T CB 1.901 70.748 68.868 -0.036 0.000 1.079 212 T HN 0.222 nan 8.240 nan 0.000 0.496 213 P HA -0.128 nan 4.420 nan 0.000 0.216 213 P C 0.658 177.910 177.300 -0.080 0.000 1.154 213 P CA 1.283 64.308 63.100 -0.125 0.000 0.865 213 P CB -0.147 31.432 31.700 -0.201 0.000 0.789 217 E N 2.120 122.323 120.200 0.005 0.000 2.288 217 E HA 0.544 4.888 4.350 -0.010 0.000 0.268 217 E C -2.510 174.100 176.600 0.017 0.000 0.885 217 E CA -1.890 54.514 56.400 0.007 0.000 0.767 217 E CB 2.288 31.991 29.700 0.005 0.000 1.220 217 E HN 0.306 nan 8.360 nan 0.000 0.427 218 P HA 0.149 nan 4.420 nan 0.000 0.265 218 P C -0.096 177.222 177.300 0.031 0.000 1.193 218 P CA 0.651 63.765 63.100 0.024 0.000 0.765 218 P CB 0.434 32.145 31.700 0.018 0.000 0.823 222 L N 4.773 125.711 121.223 -0.476 0.000 2.287 222 L HA 0.359 4.693 4.340 -0.010 0.000 0.287 222 L C 0.470 177.098 176.870 -0.403 0.000 1.022 222 L CA -0.133 54.515 54.840 -0.321 0.000 0.814 222 L CB 1.375 43.370 42.059 -0.108 0.000 1.217 222 L HN 0.751 nan 8.230 nan 0.000 0.420 223 N N 3.036 121.615 118.700 -0.201 0.000 2.949 223 N HA 0.378 5.112 4.740 -0.010 0.000 0.243 223 N C -0.690 174.856 175.510 0.059 0.000 1.113 223 N CA -0.372 52.714 53.050 0.060 0.000 0.980 223 N CB 0.730 39.315 38.487 0.163 0.000 1.256 223 N HN 0.725 nan 8.380 nan 0.000 0.508 224 A N 3.237 126.074 122.820 0.030 0.000 2.527 224 A HA 0.287 4.601 4.320 -0.010 0.000 0.313 224 A C 0.866 178.442 177.584 -0.015 0.000 1.410 224 A CA -0.451 51.587 52.037 0.001 0.000 1.060 224 A CB 0.392 19.383 19.000 -0.015 0.000 1.137 224 A HN 0.491 nan 8.150 nan 0.000 0.542 225 V N 2.993 122.922 119.914 0.025 0.000 2.922 225 V HA 0.024 4.138 4.120 -0.010 0.000 0.242 225 V C 2.606 178.714 176.094 0.023 0.000 1.094 225 V CA 1.583 63.902 62.300 0.031 0.000 1.106 225 V CB -0.706 31.172 31.823 0.091 0.000 0.799 225 V HN 0.828 nan 8.190 nan 0.000 0.474 226 G N 0.918 109.734 108.800 0.026 0.000 2.476 226 G HA2 -0.118 3.836 3.960 -0.010 0.000 0.218 226 G HA3 -0.118 3.836 3.960 -0.010 0.000 0.218 226 G C 0.983 175.888 174.900 0.008 0.000 1.164 226 G CA 0.854 45.967 45.100 0.022 0.000 0.768 226 G HN 0.634 nan 8.290 nan 0.000 0.560 227 G N 0.389 109.189 108.800 0.000 0.000 2.378 227 G HA2 0.406 4.360 3.960 -0.010 0.000 0.255 227 G HA3 0.406 4.360 3.960 -0.010 0.000 0.255 227 G C -0.100 174.796 174.900 -0.008 0.000 1.270 227 G CA 0.486 45.580 45.100 -0.009 0.000 0.876 227 G HN 0.398 nan 8.290 nan 0.000 0.521 228 D N -1.145 119.250 120.400 -0.007 0.000 2.936 228 D HA 0.106 4.740 4.640 -0.010 0.000 0.297 228 D C -0.298 176.013 176.300 0.017 0.000 1.677 228 D CA -0.453 53.553 54.000 0.009 0.000 0.821 228 D CB -0.619 40.191 40.800 0.016 0.000 1.358 228 D HN 0.477 nan 8.370 nan 0.000 0.448 229 C N 1.041 120.342 119.300 0.002 0.000 3.239 229 C HA 0.679 5.133 4.460 -0.010 0.000 0.329 229 C C -2.678 172.293 174.990 -0.032 0.000 1.252 229 C CA -1.449 57.581 59.018 0.021 0.000 1.323 229 C CB 1.746 29.501 27.740 0.025 0.000 1.663 229 C HN 0.063 nan 8.230 nan 0.000 0.487 230 P HA 0.293 nan 4.420 nan 0.000 0.268 230 P C 0.654 177.824 177.300 -0.216 0.000 1.204 230 P CA 2.024 65.073 63.100 -0.085 0.000 0.768 230 P CB 0.555 32.203 31.700 -0.086 0.000 0.842 231 G N 1.872 110.477 108.800 -0.324 0.000 2.159 231 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.256 231 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.256 231 G C 0.117 174.505 174.900 -0.854 0.000 0.977 231 G CA 0.308 44.883 45.100 -0.876 0.000 0.652 231 G HN 0.710 nan 8.290 nan 0.000 0.531 232 K N 1.098 121.237 120.400 -0.435 0.000 2.616 232 K HA 0.572 4.886 4.320 -0.010 0.000 0.241 232 K C 0.010 176.542 176.600 -0.113 0.000 0.961 232 K CA 0.113 56.250 56.287 -0.250 0.000 0.942 232 K CB 0.898 33.309 32.500 -0.149 0.000 1.153 232 K HN 0.368 nan 8.250 nan 0.000 0.452 233 T N -0.579 113.945 114.554 -0.051 0.000 2.901 233 T HA 0.423 4.767 4.350 -0.010 0.000 0.293 233 T C 0.313 175.032 174.700 0.032 0.000 1.084 233 T CA -0.747 61.371 62.100 0.031 0.000 1.008 233 T CB 1.819 70.761 68.868 0.123 0.000 1.170 233 T HN 0.506 nan 8.240 nan 0.000 0.509 234 E N -0.256 119.961 120.200 0.029 0.000 2.508 234 E HA 0.313 4.657 4.350 -0.010 0.000 0.217 234 E C -0.149 176.472 176.600 0.035 0.000 0.896 234 E CA -0.048 56.370 56.400 0.030 0.000 1.118 234 E CB 0.649 30.363 29.700 0.023 0.000 1.133 234 E HN 0.487 nan 8.360 nan 0.000 0.526 235 L N 1.627 122.868 121.223 0.029 0.000 2.334 235 L HA 0.361 4.695 4.340 -0.010 0.000 0.276 235 L C 0.195 177.092 176.870 0.044 0.000 1.014 235 L CA -1.049 53.814 54.840 0.038 0.000 0.815 235 L CB 1.319 43.391 42.059 0.023 0.000 1.268 235 L HN 0.150 nan 8.230 nan 0.000 0.428 236 H N 1.863 120.918 119.070 -0.025 0.000 2.848 236 H HA 0.091 4.641 4.556 -0.010 0.000 0.341 236 H C 0.739 176.029 175.328 -0.064 0.000 1.060 236 H CA 0.483 56.507 56.048 -0.039 0.000 1.444 236 H CB 1.817 31.559 29.762 -0.034 0.000 1.446 236 H HN 0.827 nan 8.280 nan 0.000 0.583 237 A N 4.597 127.363 122.820 -0.089 0.000 1.958 237 A HA -0.230 4.084 4.320 -0.010 0.000 0.221 237 A C 1.923 179.546 177.584 0.065 0.000 1.178 237 A CA 1.928 53.929 52.037 -0.060 0.000 0.642 237 A CB -0.192 18.704 19.000 -0.173 0.000 0.816 237 A HN 0.804 nan 8.150 nan 0.000 0.453 238 D N -0.546 120.056 120.400 0.337 0.000 2.264 238 D HA -0.041 4.593 4.640 -0.010 0.000 0.208 238 D C 1.945 178.265 176.300 0.033 0.000 0.966 238 D CA 0.986 55.047 54.000 0.102 0.000 0.864 238 D CB -0.217 40.571 40.800 -0.020 0.000 0.933 238 D HN 0.275 nan 8.370 nan 0.000 0.499 239 V N 1.010 120.956 119.914 0.054 0.000 2.343 239 V HA -0.209 3.905 4.120 -0.010 0.000 0.247 239 V C 2.592 178.705 176.094 0.030 0.000 1.051 239 V CA 1.086 63.401 62.300 0.025 0.000 1.036 239 V CB -0.377 31.467 31.823 0.035 0.000 0.654 239 V HN 0.205 nan 8.190 nan 0.000 0.451 240 L N -0.484 120.740 121.223 0.001 0.000 2.046 240 L HA -0.145 4.189 4.340 -0.010 0.000 0.208 240 L C 2.691 179.623 176.870 0.102 0.000 1.077 240 L CA 1.556 56.394 54.840 -0.003 0.000 0.747 240 L CB -0.618 41.325 42.059 -0.194 0.000 0.896 240 L HN 0.227 nan 8.230 nan 0.000 0.432 241 R N -0.047 120.479 120.500 0.045 0.000 2.237 241 R HA -0.055 4.279 4.340 -0.010 0.000 0.219 241 R C 1.067 177.454 176.300 0.145 0.000 1.080 241 R CA 0.634 56.842 56.100 0.179 0.000 0.995 241 R CB -0.283 30.076 30.300 0.098 0.000 0.875 241 R HN 0.422 nan 8.270 nan 0.000 0.462 242 N N 0.084 118.838 118.700 0.090 0.000 2.276 242 N HA 0.155 4.889 4.740 -0.010 0.000 0.212 242 N C -0.591 174.961 175.510 0.071 0.000 1.127 242 N CA 0.122 53.209 53.050 0.063 0.000 0.834 242 N CB 1.242 39.748 38.487 0.032 0.000 1.014 242 N HN 0.114 nan 8.380 nan 0.000 0.491 243 A N 0.275 123.155 122.820 0.099 0.000 2.569 243 A HA 0.569 4.883 4.320 -0.010 0.000 0.290 243 A C -0.663 176.967 177.584 0.075 0.000 1.136 243 A CA -0.729 51.366 52.037 0.097 0.000 0.710 243 A CB 1.795 20.861 19.000 0.111 0.000 1.303 243 A HN 0.166 nan 8.150 nan 0.000 0.413 244 R N 0.771 121.299 120.500 0.047 0.000 2.207 244 R HA 0.559 4.893 4.340 -0.010 0.000 0.334 244 R C -1.442 174.726 176.300 -0.221 0.000 1.013 244 R CA -0.195 55.830 56.100 -0.124 0.000 0.858 244 R CB 0.661 30.913 30.300 -0.080 0.000 1.094 244 R HN 0.484 nan 8.270 nan 0.000 0.457 245 V N 6.178 125.918 119.914 -0.290 0.000 2.439 245 V HA 0.410 4.524 4.120 -0.010 0.000 0.282 245 V C -0.500 175.349 176.094 -0.409 0.000 1.039 245 V CA -0.411 61.797 62.300 -0.153 0.000 0.913 245 V CB 1.035 32.932 31.823 0.124 0.000 0.983 245 V HN 0.573 nan 8.190 nan 0.000 0.460 246 F N 3.906 123.967 119.950 0.185 0.000 2.480 246 F HA 0.783 5.305 4.527 -0.008 0.000 0.329 246 F C 0.188 176.149 175.800 0.269 0.000 1.091 246 F CA -0.779 57.346 58.000 0.208 0.000 0.972 246 F CB 2.060 41.208 39.000 0.247 0.000 1.150 246 F HN 0.425 nan 8.300 nan 0.000 0.467 247 V N -0.681 119.451 119.914 0.363 0.000 3.141 247 V HA 0.620 4.734 4.120 -0.010 0.000 0.312 247 V C -0.006 176.288 176.094 0.333 0.000 1.157 247 V CA -0.770 61.691 62.300 0.268 0.000 1.041 247 V CB 1.852 33.747 31.823 0.121 0.000 1.071 247 V HN 0.796 nan 8.190 nan 0.000 0.441 248 E N 0.252 120.635 120.200 0.305 0.000 2.025 248 E HA 0.134 4.478 4.350 -0.010 0.000 0.198 248 E C -0.570 176.151 176.600 0.200 0.000 0.955 248 E CA 0.796 57.422 56.400 0.375 0.000 0.862 248 E CB 0.044 30.011 29.700 0.445 0.000 0.837 248 E HN 0.727 nan 8.360 nan 0.000 0.488 249 Y N 2.170 122.404 120.300 -0.111 0.000 2.593 249 Y HA 0.099 4.642 4.550 -0.011 0.000 0.331 249 Y C 0.934 176.805 175.900 -0.047 0.000 0.986 249 Y CA -0.769 57.210 58.100 -0.202 0.000 1.262 249 Y CB 0.445 38.277 38.460 -1.047 0.000 1.098 249 Y HN 0.206 nan 8.280 nan 0.000 0.506 250 E N 5.361 125.437 120.200 -0.207 0.000 2.113 250 E HA -0.230 4.114 4.350 -0.010 0.000 0.210 250 E C -1.064 175.374 176.600 -0.270 0.000 1.040 250 E CA 2.287 58.574 56.400 -0.189 0.000 0.847 250 E CB -0.784 28.846 29.700 -0.117 0.000 0.755 250 E HN 0.575 nan 8.360 nan 0.000 0.459 251 P HA -0.151 nan 4.420 nan 0.000 0.216 251 P C 1.448 178.671 177.300 -0.129 0.000 1.150 251 P CA 1.827 64.728 63.100 -0.331 0.000 0.843 251 P CB -0.180 31.242 31.700 -0.463 0.000 0.787 252 Q N -1.199 118.555 119.800 -0.076 0.000 2.123 252 Q HA -0.075 4.259 4.340 -0.010 0.000 0.196 252 Q C 1.695 177.738 176.000 0.072 0.000 0.958 252 Q CA 1.533 57.407 55.803 0.118 0.000 0.841 252 Q CB -0.420 28.512 28.738 0.324 0.000 0.915 252 Q HN 0.116 nan 8.270 nan 0.000 0.455 253 T N 1.071 115.648 114.554 0.038 0.000 2.915 253 T HA -0.045 4.299 4.350 -0.010 0.000 0.269 253 T C 1.630 176.343 174.700 0.022 0.000 1.071 253 T CA 0.555 62.676 62.100 0.035 0.000 1.132 253 T CB -0.047 68.838 68.868 0.029 0.000 0.878 253 T HN 0.187 nan 8.240 nan 0.000 0.479 254 R N 0.665 121.169 120.500 0.006 0.000 2.152 254 R HA 0.104 4.438 4.340 -0.010 0.000 0.232 254 R C 2.137 178.450 176.300 0.021 0.000 1.117 254 R CA 0.922 57.030 56.100 0.012 0.000 0.981 254 R CB -0.508 29.791 30.300 -0.001 0.000 0.870 254 R HN 0.471 nan 8.270 nan 0.000 0.451 255 I N -0.245 120.342 120.570 0.029 0.000 2.927 255 I HA -0.090 4.074 4.170 -0.010 0.000 0.268 255 I C 1.315 177.456 176.117 0.041 0.000 1.153 255 I CA 0.777 62.100 61.300 0.038 0.000 1.459 255 I CB 0.061 38.092 38.000 0.051 0.000 1.149 255 I HN 0.094 nan 8.210 nan 0.000 0.443 256 E N 0.804 121.032 120.200 0.047 0.000 2.431 256 E HA 0.162 4.506 4.350 -0.010 0.000 0.200 256 E C 1.179 177.795 176.600 0.026 0.000 0.995 256 E CA -0.035 56.390 56.400 0.042 0.000 0.915 256 E CB 0.287 30.024 29.700 0.061 0.000 0.930 256 E HN 0.366 nan 8.360 nan 0.000 0.496 257 G N 1.024 109.837 108.800 0.022 0.000 2.563 257 G HA2 -0.008 3.945 3.960 -0.010 0.000 0.283 257 G HA3 -0.008 3.945 3.960 -0.010 0.000 0.283 257 G C 0.631 175.533 174.900 0.003 0.000 1.309 257 G CA -0.402 44.701 45.100 0.005 0.000 1.022 257 G HN -0.117 nan 8.290 nan 0.000 0.501 258 E N -0.259 119.935 120.200 -0.009 0.000 2.160 258 E HA -0.188 4.156 4.350 -0.010 0.000 0.195 258 E C 2.420 178.991 176.600 -0.048 0.000 0.991 258 E CA 1.051 57.441 56.400 -0.017 0.000 0.810 258 E CB -0.284 29.402 29.700 -0.023 0.000 0.742 258 E HN 0.663 nan 8.360 nan 0.000 0.466 259 I N 0.091 120.635 120.570 -0.044 0.000 3.241 259 I HA -0.183 3.981 4.170 -0.010 0.000 0.280 259 I C 2.158 178.240 176.117 -0.060 0.000 1.320 259 I CA 0.816 62.068 61.300 -0.081 0.000 1.413 259 I CB -0.638 37.372 38.000 0.018 0.000 1.060 259 I HN -0.011 nan 8.210 nan 0.000 0.500 260 Q N 1.513 121.300 119.800 -0.021 0.000 2.364 260 Q HA -0.186 4.148 4.340 -0.010 0.000 0.207 260 Q C 1.590 177.573 176.000 -0.029 0.000 0.970 260 Q CA 1.132 56.936 55.803 0.001 0.000 0.888 260 Q CB -0.453 28.312 28.738 0.044 0.000 0.951 260 Q HN 0.694 nan 8.270 nan 0.000 0.469 261 Q N 0.390 120.145 119.800 -0.075 0.000 2.444 261 Q HA 0.224 4.557 4.340 -0.010 0.000 0.206 261 Q C 0.077 175.976 176.000 -0.169 0.000 0.948 261 Q CA 0.165 55.886 55.803 -0.137 0.000 0.946 261 Q CB 0.350 28.989 28.738 -0.165 0.000 1.027 261 Q HN 0.364 nan 8.270 nan 0.000 0.513 262 L N 0.185 121.302 121.223 -0.176 0.000 2.286 262 L HA 0.501 4.835 4.340 -0.010 0.000 0.265 262 L C -2.232 174.598 176.870 -0.066 0.000 1.012 262 L CA -2.657 52.068 54.840 -0.192 0.000 0.818 262 L CB 0.717 42.502 42.059 -0.457 0.000 1.337 262 L HN -0.211 nan 8.230 nan 0.000 0.438 263 P HA 0.010 nan 4.420 nan 0.000 0.267 263 P C 0.067 177.408 177.300 0.068 0.000 1.200 263 P CA -0.029 63.092 63.100 0.034 0.000 0.772 263 P CB 0.702 32.437 31.700 0.058 0.000 0.855 264 A N 2.814 125.660 122.820 0.043 0.000 2.076 264 A HA -0.185 4.129 4.320 -0.010 0.000 0.220 264 A C 1.430 179.048 177.584 0.056 0.000 1.160 264 A CA 1.895 53.958 52.037 0.043 0.000 0.653 264 A CB -0.890 18.123 19.000 0.023 0.000 0.801 264 A HN 0.693 nan 8.150 nan 0.000 0.455 265 D N -1.958 118.481 120.400 0.064 0.000 2.340 265 D HA 0.027 4.661 4.640 -0.010 0.000 0.217 265 D C 0.278 176.612 176.300 0.056 0.000 1.081 265 D CA -0.609 53.416 54.000 0.042 0.000 0.842 265 D CB -0.584 40.228 40.800 0.020 0.000 0.934 265 D HN 0.275 nan 8.370 nan 0.000 0.511 266 F N 4.139 124.070 119.950 -0.031 0.000 2.571 266 F HA 0.174 4.695 4.527 -0.010 0.000 0.384 266 F C -1.901 173.871 175.800 -0.048 0.000 1.058 266 F CA -2.088 55.890 58.000 -0.037 0.000 1.200 266 F CB 0.389 39.368 39.000 -0.035 0.000 1.077 266 F HN -0.159 nan 8.300 nan 0.000 0.558 267 P HA 0.180 nan 4.420 nan 0.000 0.271 267 P C -1.078 175.899 177.300 -0.539 0.000 1.226 267 P CA 0.020 62.812 63.100 -0.512 0.000 0.765 267 P CB 1.240 32.669 31.700 -0.450 0.000 0.835 268 V N 1.506 121.260 119.914 -0.267 0.000 3.102 268 V HA 0.680 4.794 4.120 -0.010 0.000 0.312 268 V C -0.606 175.365 176.094 -0.206 0.000 1.135 268 V CA -1.048 61.133 62.300 -0.198 0.000 1.022 268 V CB 2.148 33.948 31.823 -0.039 0.000 1.056 268 V HN 0.235 nan 8.190 nan 0.000 0.436 269 V N 1.479 121.246 119.914 -0.244 0.000 2.495 269 V HA 0.455 4.569 4.120 -0.010 0.000 0.298 269 V C -0.683 175.402 176.094 -0.015 0.000 1.031 269 V CA -0.445 61.750 62.300 -0.175 0.000 0.871 269 V CB 1.507 33.163 31.823 -0.278 0.000 0.988 269 V HN 0.976 nan 8.190 nan 0.000 0.432 270 D N 3.472 123.822 120.400 -0.084 0.000 2.343 270 D HA 0.099 4.733 4.640 -0.010 0.000 0.255 270 D C 0.926 177.148 176.300 -0.130 0.000 1.187 270 D CA -0.238 53.691 54.000 -0.119 0.000 0.875 270 D CB 2.071 42.698 40.800 -0.288 0.000 1.136 270 D HN 0.400 nan 8.370 nan 0.000 0.469 271 L N 5.155 126.415 121.223 0.062 0.000 2.079 271 L HA -0.139 4.195 4.340 -0.010 0.000 0.210 271 L C 2.190 179.068 176.870 0.014 0.000 1.081 271 L CA 1.428 56.319 54.840 0.085 0.000 0.752 271 L CB -0.594 41.583 42.059 0.197 0.000 0.896 271 L HN 0.647 nan 8.230 nan 0.000 0.433 272 W N -0.042 121.168 121.300 -0.150 0.000 2.374 272 W HA -0.200 4.455 4.660 -0.007 0.000 0.288 272 W C 1.968 178.448 176.519 -0.065 0.000 1.218 272 W CA 0.979 58.261 57.345 -0.105 0.000 1.245 272 W CB -1.204 27.991 29.460 -0.442 0.000 1.126 272 W HN 0.170 nan 8.180 nan 0.000 0.545 273 R N 0.836 120.753 120.500 -0.971 0.000 2.092 273 R HA -0.075 4.259 4.340 -0.010 0.000 0.231 273 R C 2.424 178.517 176.300 -0.344 0.000 1.119 273 R CA 1.711 57.287 56.100 -0.873 0.000 0.970 273 R CB -0.616 29.119 30.300 -0.941 0.000 0.864 273 R HN 0.086 nan 8.270 nan 0.000 0.440 274 V N 1.545 121.322 119.914 -0.228 0.000 2.358 274 V HA -0.198 3.916 4.120 -0.010 0.000 0.246 274 V C 2.229 178.261 176.094 -0.104 0.000 1.047 274 V CA 1.558 63.778 62.300 -0.132 0.000 1.035 274 V CB -0.387 31.357 31.823 -0.131 0.000 0.658 274 V HN 0.281 nan 8.190 nan 0.000 0.452 275 L N -0.475 120.709 121.223 -0.066 0.000 2.191 275 L HA -0.119 4.215 4.340 -0.010 0.000 0.212 275 L C 2.464 179.349 176.870 0.024 0.000 1.103 275 L CA 1.374 56.206 54.840 -0.014 0.000 0.769 275 L CB -0.489 41.606 42.059 0.060 0.000 0.908 275 L HN 0.248 nan 8.230 nan 0.000 0.438 276 R N -0.054 120.463 120.500 0.028 0.000 2.317 276 R HA 0.122 4.456 4.340 -0.010 0.000 0.208 276 R C 1.206 177.506 176.300 -0.001 0.000 0.914 276 R CA 0.536 56.667 56.100 0.051 0.000 1.060 276 R CB 0.198 30.560 30.300 0.103 0.000 1.015 276 R HN 0.391 nan 8.270 nan 0.000 0.498 277 G N 1.875 110.653 108.800 -0.038 0.000 2.198 277 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.260 277 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.260 277 G C 0.380 175.250 174.900 -0.051 0.000 1.025 277 G CA 0.627 45.701 45.100 -0.043 0.000 0.769 277 G HN 0.490 nan 8.290 nan 0.000 0.507 278 E N -0.912 119.238 120.200 -0.083 0.000 2.431 278 E HA 0.144 4.488 4.350 -0.010 0.000 0.200 278 E C 0.614 177.147 176.600 -0.111 0.000 0.995 278 E CA 0.786 57.131 56.400 -0.092 0.000 0.915 278 E CB 0.612 30.241 29.700 -0.117 0.000 0.930 278 E HN 0.411 nan 8.360 nan 0.000 0.496 279 T N 0.832 115.312 114.554 -0.123 0.000 2.909 279 T HA 0.199 4.543 4.350 -0.010 0.000 0.299 279 T C -0.781 173.889 174.700 -0.050 0.000 1.073 279 T CA -0.784 61.256 62.100 -0.101 0.000 0.999 279 T CB 2.317 71.097 68.868 -0.148 0.000 1.098 279 T HN -0.055 nan 8.240 nan 0.000 0.477 280 E N 0.857 121.046 120.200 -0.017 0.000 2.384 280 E HA 0.379 4.723 4.350 -0.010 0.000 0.266 280 E C 0.816 177.476 176.600 0.101 0.000 1.012 280 E CA -0.292 56.119 56.400 0.018 0.000 0.901 280 E CB 0.890 30.601 29.700 0.018 0.000 0.967 280 E HN 0.717 nan 8.360 nan 0.000 0.435 281 G N 2.852 111.688 108.800 0.060 0.000 3.226 281 G HA2 0.001 3.955 3.960 -0.010 0.000 0.190 281 G HA3 0.001 3.955 3.960 -0.010 0.000 0.190 281 G C -0.059 174.943 174.900 0.170 0.000 1.988 281 G CA -0.369 44.758 45.100 0.045 0.000 0.859 281 G HN 0.486 nan 8.290 nan 0.000 0.631 282 R N 0.846 121.355 120.500 0.015 0.000 2.442 282 R HA 0.200 4.534 4.340 -0.010 0.000 0.291 282 R C 0.902 177.238 176.300 0.059 0.000 1.069 282 R CA 0.268 56.411 56.100 0.071 0.000 1.022 282 R CB 0.480 30.778 30.300 -0.004 0.000 0.976 282 R HN 0.494 nan 8.270 nan 0.000 0.443 283 Q N 1.487 121.333 119.800 0.076 0.000 2.396 283 Q HA 0.088 4.422 4.340 -0.010 0.000 0.209 283 Q C -0.183 175.834 176.000 0.028 0.000 0.906 283 Q CA 0.397 56.226 55.803 0.043 0.000 0.927 283 Q CB 0.825 29.587 28.738 0.040 0.000 1.069 283 Q HN 0.771 nan 8.270 nan 0.000 0.523 284 S N -1.693 114.027 115.700 0.033 0.000 2.611 284 S HA 0.195 4.659 4.470 -0.010 0.000 0.268 284 S C -0.495 174.121 174.600 0.027 0.000 1.156 284 S CA -0.855 57.359 58.200 0.024 0.000 0.817 284 S CB 1.050 64.263 63.200 0.022 0.000 1.122 284 S HN -0.081 nan 8.310 nan 0.000 0.466 285 D N 1.345 121.756 120.400 0.020 0.000 2.269 285 D HA -0.008 4.626 4.640 -0.010 0.000 0.208 285 D C 1.908 178.225 176.300 0.028 0.000 0.963 285 D CA 1.669 55.682 54.000 0.021 0.000 0.864 285 D CB -0.047 40.761 40.800 0.014 0.000 0.936 285 D HN 0.645 nan 8.370 nan 0.000 0.505 286 S N -0.457 115.259 115.700 0.027 0.000 2.501 286 S HA -0.055 4.409 4.470 -0.010 0.000 0.220 286 S C 1.071 175.694 174.600 0.039 0.000 0.997 286 S CA -0.204 58.013 58.200 0.028 0.000 0.919 286 S CB 0.141 63.353 63.200 0.021 0.000 0.778 286 S HN 0.153 nan 8.310 nan 0.000 0.523 287 Q N 1.044 120.872 119.800 0.048 0.000 2.432 287 Q HA 0.274 4.608 4.340 -0.010 0.000 0.264 287 Q C -1.198 174.854 176.000 0.086 0.000 1.035 287 Q CA 0.006 55.847 55.803 0.065 0.000 0.908 287 Q CB 0.670 29.454 28.738 0.076 0.000 1.280 287 Q HN 0.267 nan 8.270 nan 0.000 0.455 288 V N 3.367 123.338 119.914 0.095 0.000 2.398 288 V HA 0.346 4.460 4.120 -0.010 0.000 0.286 288 V C -0.114 176.083 176.094 0.172 0.000 1.026 288 V CA -0.491 61.877 62.300 0.113 0.000 0.868 288 V CB 1.472 33.344 31.823 0.081 0.000 0.982 288 V HN 0.977 nan 8.190 nan 0.000 0.443 289 T N 2.270 116.971 114.554 0.246 0.000 2.855 289 T HA 0.802 5.146 4.350 -0.010 0.000 0.281 289 T C -0.753 174.148 174.700 0.335 0.000 1.007 289 T CA -0.747 61.593 62.100 0.400 0.000 1.009 289 T CB 1.803 70.981 68.868 0.516 0.000 0.983 289 T HN 0.281 nan 8.240 nan 0.000 0.455 290 V N 3.407 123.548 119.914 0.379 0.000 2.531 290 V HA 0.498 4.612 4.120 -0.010 0.000 0.301 290 V C -1.145 175.217 176.094 0.445 0.000 1.034 290 V CA -0.957 61.492 62.300 0.248 0.000 0.865 290 V CB 1.522 33.437 31.823 0.153 0.000 0.995 290 V HN 0.924 nan 8.190 nan 0.000 0.424 291 F N 4.493 124.545 119.950 0.170 0.000 2.313 291 F HA 0.476 4.999 4.527 -0.006 0.000 0.369 291 F C 0.333 176.227 175.800 0.156 0.000 1.109 291 F CA -1.485 56.660 58.000 0.242 0.000 1.132 291 F CB 0.748 39.902 39.000 0.257 0.000 1.291 291 F HN 0.553 nan 8.300 nan 0.000 0.496 292 D N 4.321 124.684 120.400 -0.062 0.000 2.508 292 D HA 0.017 4.651 4.640 -0.010 0.000 0.224 292 D C -0.331 175.725 176.300 -0.406 0.000 1.171 292 D CA 0.370 54.275 54.000 -0.157 0.000 1.006 292 D CB 0.253 41.041 40.800 -0.020 0.000 1.073 292 D HN 0.355 nan 8.370 nan 0.000 0.513 293 S N 2.278 117.627 115.700 -0.586 0.000 2.475 293 S HA 0.323 4.787 4.470 -0.010 0.000 0.281 293 S C 0.972 175.464 174.600 -0.180 0.000 1.198 293 S CA -0.603 57.249 58.200 -0.580 0.000 1.063 293 S CB 0.934 63.753 63.200 -0.635 0.000 0.972 293 S HN 0.314 nan 8.310 nan 0.000 0.486 294 V N 1.922 121.798 119.914 -0.063 0.000 3.451 294 V HA 0.683 4.796 4.120 -0.010 0.000 0.288 294 V C 0.769 176.915 176.094 0.087 0.000 1.502 294 V CA 0.319 62.633 62.300 0.023 0.000 1.026 294 V CB -0.639 31.212 31.823 0.046 0.000 0.840 294 V HN 1.407 nan 8.190 nan 0.000 0.437 295 G N 0.711 109.597 108.800 0.143 0.000 2.907 295 G HA2 0.134 4.088 3.960 -0.010 0.000 0.686 295 G HA3 0.134 4.088 3.960 -0.010 0.000 0.686 295 G C -1.328 173.761 174.900 0.315 0.000 1.115 295 G CA -0.076 45.143 45.100 0.199 0.000 0.760 295 G HN 1.263 nan 8.290 nan 0.000 0.620 296 F N 2.270 122.301 119.950 0.135 0.000 2.608 296 F HA 0.719 5.240 4.527 -0.010 0.000 0.309 296 F C 1.138 176.939 175.800 0.001 0.000 1.103 296 F CA 0.146 58.200 58.000 0.089 0.000 0.954 296 F CB 1.543 40.652 39.000 0.180 0.000 1.267 296 F HN 1.330 nan 8.300 nan 0.000 0.444 297 A N 3.962 126.229 122.820 -0.921 0.000 1.971 297 A HA -0.241 4.073 4.320 -0.010 0.000 0.222 297 A C 1.882 179.045 177.584 -0.703 0.000 1.182 297 A CA 2.370 53.935 52.037 -0.786 0.000 0.649 297 A CB -0.911 17.575 19.000 -0.857 0.000 0.818 297 A HN 0.870 nan 8.150 nan 0.000 0.458 298 L N -0.010 120.610 121.223 -1.005 0.000 2.127 298 L HA -0.173 4.161 4.340 -0.010 0.000 0.211 298 L C 2.080 178.867 176.870 -0.139 0.000 1.089 298 L CA 2.495 56.952 54.840 -0.638 0.000 0.757 298 L CB -0.645 40.999 42.059 -0.692 0.000 0.899 298 L HN 0.550 nan 8.230 nan 0.000 0.434 299 E N -0.744 119.485 120.200 0.048 0.000 2.150 299 E HA -0.184 4.160 4.350 -0.010 0.000 0.193 299 E C 1.665 178.313 176.600 0.080 0.000 0.985 299 E CA 1.266 57.778 56.400 0.187 0.000 0.814 299 E CB -0.113 29.744 29.700 0.261 0.000 0.752 299 E HN 0.587 nan 8.360 nan 0.000 0.466 300 D N -0.131 120.265 120.400 -0.007 0.000 2.194 300 D HA -0.132 4.502 4.640 -0.010 0.000 0.204 300 D C 1.701 177.995 176.300 -0.011 0.000 0.964 300 D CA 0.631 54.617 54.000 -0.024 0.000 0.846 300 D CB -0.133 40.617 40.800 -0.083 0.000 0.962 300 D HN 0.236 nan 8.370 nan 0.000 0.490 301 Y N 2.275 122.473 120.300 -0.172 0.000 2.145 301 Y HA -0.239 4.305 4.550 -0.011 0.000 0.286 301 Y C 2.290 178.157 175.900 -0.055 0.000 1.145 301 Y CA 1.903 59.912 58.100 -0.153 0.000 1.148 301 Y CB -0.435 37.863 38.460 -0.270 0.000 0.981 301 Y HN -0.175 nan 8.280 nan 0.000 0.507 302 T N -0.206 114.419 114.554 0.118 0.000 2.708 302 T HA -0.217 4.127 4.350 -0.010 0.000 0.266 302 T C 1.966 176.677 174.700 0.019 0.000 1.037 302 T CA 1.668 63.809 62.100 0.068 0.000 1.146 302 T CB -0.911 68.055 68.868 0.163 0.000 0.865 302 T HN 0.310 nan 8.240 nan 0.000 0.435 303 V N 1.004 120.949 119.914 0.051 0.000 2.515 303 V HA -0.027 4.087 4.120 -0.010 0.000 0.250 303 V C 2.238 178.395 176.094 0.105 0.000 1.058 303 V CA 1.304 63.673 62.300 0.115 0.000 1.064 303 V CB -0.489 31.417 31.823 0.139 0.000 0.675 303 V HN 0.456 nan 8.190 nan 0.000 0.461 304 L N -0.525 120.698 121.223 0.001 0.000 2.056 304 L HA -0.129 4.205 4.340 -0.010 0.000 0.207 304 L C 2.836 179.669 176.870 -0.061 0.000 1.078 304 L CA 1.729 56.549 54.840 -0.032 0.000 0.749 304 L CB -0.532 41.476 42.059 -0.086 0.000 0.901 304 L HN 0.235 nan 8.230 nan 0.000 0.433 305 R N -1.271 119.140 120.500 -0.148 0.000 2.092 305 R HA -0.200 4.133 4.340 -0.010 0.000 0.231 305 R C 2.252 178.527 176.300 -0.042 0.000 1.119 305 R CA 1.495 57.509 56.100 -0.143 0.000 0.970 305 R CB -0.532 29.613 30.300 -0.259 0.000 0.864 305 R HN 0.298 nan 8.270 nan 0.000 0.440 306 Y N 1.494 121.720 120.300 -0.123 0.000 2.145 306 Y HA -0.215 4.330 4.550 -0.009 0.000 0.286 306 Y C 2.194 178.018 175.900 -0.128 0.000 1.145 306 Y CA 1.243 59.260 58.100 -0.140 0.000 1.148 306 Y CB -0.343 38.008 38.460 -0.182 0.000 0.981 306 Y HN -0.268 nan 8.280 nan 0.000 0.507 307 V N 0.207 120.098 119.914 -0.038 0.000 2.343 307 V HA -0.288 3.826 4.120 -0.010 0.000 0.247 307 V C 2.388 178.410 176.094 -0.119 0.000 1.051 307 V CA 1.779 64.040 62.300 -0.065 0.000 1.036 307 V CB -0.968 30.910 31.823 0.091 0.000 0.654 307 V HN 0.487 nan 8.190 nan 0.000 0.451 308 L N 0.143 121.318 121.223 -0.080 0.000 2.017 308 L HA -0.225 4.109 4.340 -0.010 0.000 0.208 308 L C 2.513 179.311 176.870 -0.120 0.000 1.073 308 L CA 2.464 57.264 54.840 -0.066 0.000 0.745 308 L CB -0.914 41.135 42.059 -0.017 0.000 0.894 308 L HN 0.445 nan 8.230 nan 0.000 0.432 309 Q N -1.490 118.219 119.800 -0.152 0.000 2.084 309 Q HA -0.235 4.099 4.340 -0.010 0.000 0.202 309 Q C 2.113 177.977 176.000 -0.227 0.000 0.978 309 Q CA 1.717 57.418 55.803 -0.169 0.000 0.844 309 Q CB -0.094 28.547 28.738 -0.162 0.000 0.898 309 Q HN 0.594 nan 8.270 nan 0.000 0.426 310 Q N -0.401 119.189 119.800 -0.351 0.000 2.123 310 Q HA -0.074 4.260 4.340 -0.010 0.000 0.199 310 Q C 1.961 177.834 176.000 -0.211 0.000 0.966 310 Q CA 1.302 56.895 55.803 -0.350 0.000 0.845 310 Q CB -0.184 28.211 28.738 -0.572 0.000 0.907 310 Q HN 0.491 nan 8.270 nan 0.000 0.439 311 A N 1.238 123.950 122.820 -0.181 0.000 1.897 311 A HA -0.169 4.145 4.320 -0.010 0.000 0.215 311 A C 1.969 179.458 177.584 -0.158 0.000 1.181 311 A CA 1.189 53.142 52.037 -0.140 0.000 0.620 311 A CB -0.332 18.595 19.000 -0.122 0.000 0.821 311 A HN 0.350 nan 8.150 nan 0.000 0.443 312 E N 0.087 120.182 120.200 -0.175 0.000 2.058 312 E HA -0.216 4.127 4.350 -0.010 0.000 0.194 312 E C 1.956 178.472 176.600 -0.139 0.000 0.997 312 E CA 1.494 57.783 56.400 -0.184 0.000 0.801 312 E CB -0.195 29.409 29.700 -0.160 0.000 0.746 312 E HN 0.573 nan 8.360 nan 0.000 0.450 313 K N 0.393 120.718 120.400 -0.125 0.000 2.209 313 K HA -0.095 4.219 4.320 -0.010 0.000 0.204 313 K C 1.825 178.373 176.600 -0.086 0.000 1.048 313 K CA 0.922 57.150 56.287 -0.099 0.000 0.940 313 K CB 0.034 32.473 32.500 -0.101 0.000 0.729 313 K HN -0.010 nan 8.250 nan 0.000 0.451 314 R N 0.060 120.503 120.500 -0.094 0.000 2.362 314 R HA 0.131 4.465 4.340 -0.010 0.000 0.227 314 R C 0.518 176.773 176.300 -0.076 0.000 0.905 314 R CA 0.187 56.243 56.100 -0.073 0.000 1.067 314 R CB 0.802 31.064 30.300 -0.064 0.000 1.078 314 R HN 0.216 nan 8.270 nan 0.000 0.516 318 T N -1.533 113.043 114.554 0.038 0.000 2.916 318 T HA 0.748 5.092 4.350 -0.010 0.000 0.292 318 T C -0.487 174.330 174.700 0.195 0.000 1.055 318 T CA -0.891 61.268 62.100 0.098 0.000 1.009 318 T CB 2.318 71.242 68.868 0.092 0.000 1.118 318 T HN 0.515 nan 8.240 nan 0.000 0.497 319 K N 1.516 122.016 120.400 0.166 0.000 2.174 319 K HA 0.665 4.979 4.320 -0.010 0.000 0.275 319 K C -0.150 176.498 176.600 0.080 0.000 1.015 319 K CA -0.710 55.664 56.287 0.144 0.000 0.933 319 K CB 0.903 33.463 32.500 0.101 0.000 1.025 319 K HN 0.733 nan 8.250 nan 0.000 0.463 320 I N -1.764 118.823 120.570 0.028 0.000 2.828 320 I HA 0.366 4.530 4.170 -0.010 0.000 0.302 320 I C -0.957 175.126 176.117 -0.057 0.000 1.101 320 I CA -1.002 60.283 61.300 -0.025 0.000 1.031 320 I CB 2.307 40.256 38.000 -0.085 0.000 1.231 320 I HN 0.309 nan 8.210 nan 0.000 0.427 321 D N 4.655 125.022 120.400 -0.054 0.000 2.564 321 D HA 0.195 4.829 4.640 -0.010 0.000 0.226 321 D C 0.673 176.927 176.300 -0.076 0.000 1.149 321 D CA -0.060 53.915 54.000 -0.041 0.000 0.994 321 D CB 1.682 42.474 40.800 -0.015 0.000 1.029 321 D HN 0.510 nan 8.370 nan 0.000 0.517 322 L N 2.465 123.625 121.223 -0.105 0.000 2.127 322 L HA 0.014 4.347 4.340 -0.010 0.000 0.203 322 L C 0.436 177.240 176.870 -0.109 0.000 1.080 322 L CA 1.133 55.893 54.840 -0.133 0.000 0.768 322 L CB 0.300 42.254 42.059 -0.174 0.000 0.924 322 L HN 0.180 nan 8.230 nan 0.000 0.444 323 V N -5.137 114.725 119.914 -0.086 0.000 3.159 323 V HA 0.654 4.768 4.120 -0.010 0.000 0.308 323 V C -2.602 173.537 176.094 0.076 0.000 1.190 323 V CA -1.949 60.328 62.300 -0.038 0.000 1.037 323 V CB 0.436 32.222 31.823 -0.061 0.000 1.060 323 V HN -0.064 nan 8.190 nan 0.000 0.437 324 P HA 0.150 nan 4.420 nan 0.000 0.269 324 P C -0.545 176.982 177.300 0.378 0.000 1.209 324 P CA 0.033 63.229 63.100 0.159 0.000 0.776 324 P CB 0.567 32.313 31.700 0.076 0.000 0.876 325 W N 2.733 124.098 121.300 0.107 0.000 1.941 325 W HA 0.375 5.029 4.660 -0.010 0.000 0.629 325 W C -0.706 175.814 176.519 0.002 0.000 1.517 325 W CA -0.753 56.621 57.345 0.048 0.000 1.502 325 W CB 0.301 29.765 29.460 0.008 0.000 3.266 325 W HN -0.110 nan 8.180 nan 0.000 0.765 326 V N 2.498 121.834 119.914 -0.964 0.000 2.614 326 V HA 0.082 4.196 4.120 -0.010 0.000 0.291 326 V C -0.384 175.524 176.094 -0.310 0.000 1.049 326 V CA 0.504 62.333 62.300 -0.786 0.000 1.038 326 V CB 0.867 32.038 31.823 -1.086 0.000 0.980 326 V HN 0.323 nan 8.190 nan 0.000 0.481 327 E N 2.417 122.508 120.200 -0.182 0.000 2.393 327 E HA 0.297 4.641 4.350 -0.010 0.000 0.273 327 E C -0.252 176.302 176.600 -0.077 0.000 0.918 327 E CA -0.844 55.511 56.400 -0.075 0.000 0.773 327 E CB 1.829 31.531 29.700 0.004 0.000 1.275 327 E HN 0.550 nan 8.360 nan 0.000 0.451 328 D N 0.654 121.023 120.400 -0.052 0.000 2.104 328 D HA -0.145 4.489 4.640 -0.010 0.000 0.194 328 D C 0.075 176.351 176.300 -0.040 0.000 0.994 328 D CA 1.691 55.663 54.000 -0.047 0.000 0.830 328 D CB 0.198 40.977 40.800 -0.035 0.000 0.959 328 D HN 0.274 nan 8.370 nan 0.000 0.452 329 D N -0.724 119.659 120.400 -0.028 0.000 2.375 329 D HA 0.117 4.750 4.640 -0.010 0.000 0.259 329 D C -1.947 174.353 176.300 -0.001 0.000 1.235 329 D CA -1.879 52.111 54.000 -0.017 0.000 0.924 329 D CB 1.734 42.529 40.800 -0.010 0.000 1.143 329 D HN -0.087 nan 8.370 nan 0.000 0.529 330 P HA -0.048 nan 4.420 nan 0.000 0.234 330 P C 0.580 177.898 177.300 0.029 0.000 1.167 330 P CA 0.428 63.535 63.100 0.012 0.000 0.763 330 P CB 0.488 32.178 31.700 -0.017 0.000 0.835 331 K N -0.536 119.877 120.400 0.022 0.000 2.404 331 K HA 0.035 4.349 4.320 -0.010 0.000 0.194 331 K C 0.506 177.136 176.600 0.048 0.000 1.023 331 K CA 0.092 56.396 56.287 0.028 0.000 1.094 331 K CB 0.120 32.627 32.500 0.012 0.000 0.841 331 K HN -0.041 nan 8.250 nan 0.000 0.523 332 D N 1.553 121.988 120.400 0.057 0.000 2.638 332 D HA 0.023 4.657 4.640 -0.010 0.000 0.245 332 D C 0.548 176.923 176.300 0.126 0.000 1.176 332 D CA -0.214 53.834 54.000 0.081 0.000 0.996 332 D CB 0.570 41.398 40.800 0.046 0.000 1.012 332 D HN -0.058 nan 8.370 nan 0.000 0.515 333 L N 2.563 123.887 121.223 0.167 0.000 2.179 333 L HA 0.111 4.445 4.340 -0.010 0.000 0.208 333 L C 1.612 178.626 176.870 0.239 0.000 1.096 333 L CA 1.204 56.182 54.840 0.230 0.000 0.779 333 L CB -0.643 41.511 42.059 0.159 0.000 0.922 333 L HN 0.240 nan 8.230 nan 0.000 0.443 334 F N 0.384 120.372 119.950 0.062 0.000 2.202 334 F HA -0.254 4.267 4.527 -0.010 0.000 0.301 334 F C 2.686 178.500 175.800 0.023 0.000 1.082 334 F CA 1.474 59.498 58.000 0.040 0.000 1.313 334 F CB -0.469 38.541 39.000 0.017 0.000 1.024 334 F HN 0.355 nan 8.300 nan 0.000 0.495 335 S N -1.310 114.413 115.700 0.039 0.000 2.419 335 S HA -0.264 4.200 4.470 -0.010 0.000 0.235 335 S C 1.901 176.368 174.600 -0.221 0.000 1.019 335 S CA 1.482 59.615 58.200 -0.110 0.000 0.982 335 S CB -1.022 62.099 63.200 -0.130 0.000 0.789 335 S HN 0.547 nan 8.310 nan 0.000 0.490 336 H N 1.776 120.787 119.070 -0.099 0.000 2.546 336 H HA 0.047 4.596 4.556 -0.010 0.000 0.277 336 H C 2.204 177.437 175.328 -0.159 0.000 1.004 336 H CA 1.579 57.569 56.048 -0.096 0.000 1.231 336 H CB -0.320 29.409 29.762 -0.054 0.000 1.382 336 H HN 0.778 nan 8.280 nan 0.000 0.580 337 T N -1.697 112.735 114.554 -0.203 0.000 3.148 337 T HA 0.049 4.393 4.350 -0.010 0.000 0.253 337 T C 1.611 176.159 174.700 -0.253 0.000 1.134 337 T CA -0.060 61.868 62.100 -0.287 0.000 1.051 337 T CB -0.022 68.506 68.868 -0.566 0.000 0.959 337 T HN 0.237 nan 8.240 nan 0.000 0.525 338 R N 1.064 121.439 120.500 -0.209 0.000 2.334 338 R HA 0.470 4.804 4.340 -0.010 0.000 0.220 338 R C 1.062 177.314 176.300 -0.080 0.000 0.917 338 R CA 0.186 56.203 56.100 -0.138 0.000 1.073 338 R CB 0.151 30.380 30.300 -0.118 0.000 1.056 338 R HN 0.550 nan 8.270 nan 0.000 0.506 339 G N 2.081 110.842 108.800 -0.064 0.000 2.662 339 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.686 339 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.686 339 G C -0.464 174.428 174.900 -0.014 0.000 1.271 339 G CA -0.653 44.428 45.100 -0.032 0.000 0.816 339 G HN 0.399 nan 8.290 nan 0.000 0.608 340 R N 0.000 120.501 120.500 0.002 0.000 2.786 340 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 340 R CA 0.000 56.110 56.100 0.017 0.000 0.921 340 R CB 0.000 30.312 30.300 0.020 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535