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 1wx5_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DALEH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.745 174.700 0.074 0.000 1.109 2 T CA 0.000 62.134 62.100 0.056 0.000 1.349 2 T CB 0.000 68.913 68.868 0.076 0.000 0.612 3 V N 5.762 125.704 119.914 0.046 0.000 2.427 3 V HA 0.613 4.728 4.120 -0.008 0.000 0.286 3 V C 0.553 176.661 176.094 0.023 0.000 1.034 3 V CA -0.918 61.410 62.300 0.048 0.000 0.893 3 V CB 1.612 33.471 31.823 0.060 0.000 0.982 3 V HN 0.805 nan 8.190 nan 0.000 0.452 4 R N 3.968 124.474 120.500 0.010 0.000 2.221 4 R HA 0.480 4.815 4.340 -0.008 0.000 0.327 4 R C -0.562 175.844 176.300 0.177 0.000 1.033 4 R CA -0.571 55.554 56.100 0.042 0.000 0.887 4 R CB 1.281 31.577 30.300 -0.006 0.000 1.057 4 R HN 0.626 nan 8.270 nan 0.000 0.455 5 K N 1.448 121.850 120.400 0.003 0.000 2.139 5 K HA 0.165 4.480 4.320 -0.008 0.000 0.243 5 K C 0.095 176.350 176.600 -0.575 0.000 0.983 5 K CA -0.946 55.277 56.287 -0.107 0.000 0.890 5 K CB 0.865 33.308 32.500 -0.095 0.000 1.090 5 K HN 0.328 nan 8.250 nan 0.000 0.445 6 N N 2.096 120.380 118.700 -0.692 0.000 2.483 6 N HA -0.085 4.650 4.740 -0.008 0.000 0.264 6 N C 0.651 175.873 175.510 -0.480 0.000 1.197 6 N CA 0.311 52.766 53.050 -0.993 0.000 0.927 6 N CB 1.206 39.485 38.487 -0.347 0.000 1.065 6 N HN 0.560 nan 8.380 nan 0.000 0.461 7 Q N 3.745 123.300 119.800 -0.410 0.000 2.368 7 Q HA -0.099 4.236 4.340 -0.008 0.000 0.210 7 Q C 1.343 177.312 176.000 -0.052 0.000 0.982 7 Q CA 1.999 57.708 55.803 -0.157 0.000 0.884 7 Q CB -0.361 28.254 28.738 -0.205 0.000 0.933 7 Q HN 0.572 nan 8.270 nan 0.000 0.460 8 A N 0.656 123.414 122.820 -0.103 0.000 2.016 8 A HA -0.053 4.262 4.320 -0.008 0.000 0.217 8 A C 2.197 179.754 177.584 -0.045 0.000 1.162 8 A CA 1.339 53.346 52.037 -0.049 0.000 0.662 8 A CB -0.736 18.239 19.000 -0.043 0.000 0.812 8 A HN 0.610 nan 8.150 nan 0.000 0.450 9 T N -2.367 112.142 114.554 -0.076 0.000 3.100 9 T HA 0.304 4.649 4.350 -0.008 0.000 0.253 9 T C 0.676 175.333 174.700 -0.071 0.000 1.118 9 T CA -0.272 61.791 62.100 -0.062 0.000 1.058 9 T CB -0.440 68.392 68.868 -0.060 0.000 0.953 9 T HN 0.180 nan 8.240 nan 0.000 0.515 10 L N 3.481 124.649 121.223 -0.091 0.000 2.514 10 L HA 0.196 4.531 4.340 -0.008 0.000 0.280 10 L C 1.324 178.121 176.870 -0.121 0.000 1.223 10 L CA 0.214 54.977 54.840 -0.128 0.000 0.864 10 L CB 0.378 42.315 42.059 -0.203 0.000 1.118 10 L HN 0.476 nan 8.230 nan 0.000 0.494 11 T N -0.605 113.878 114.554 -0.118 0.000 2.881 11 T HA 0.433 4.778 4.350 -0.008 0.000 0.278 11 T C 1.083 175.707 174.700 -0.128 0.000 0.982 11 T CA -0.170 61.872 62.100 -0.097 0.000 0.989 11 T CB 1.655 70.481 68.868 -0.070 0.000 1.058 11 T HN 0.616 nan 8.240 nan 0.000 0.529 12 A N 0.400 123.161 122.820 -0.099 0.000 1.933 12 A HA -0.042 4.273 4.320 -0.008 0.000 0.218 12 A C 1.975 179.496 177.584 -0.105 0.000 1.175 12 A CA 2.070 54.043 52.037 -0.107 0.000 0.628 12 A CB -1.345 17.612 19.000 -0.070 0.000 0.814 12 A HN 1.011 nan 8.150 nan 0.000 0.444 13 D N -0.464 119.888 120.400 -0.081 0.000 2.087 13 D HA -0.169 4.466 4.640 -0.008 0.000 0.192 13 D C 1.924 178.180 176.300 -0.075 0.000 0.993 13 D CA 1.754 55.714 54.000 -0.066 0.000 0.828 13 D CB -0.204 40.566 40.800 -0.050 0.000 0.968 13 D HN 0.582 nan 8.370 nan 0.000 0.448 14 E N -0.216 119.932 120.200 -0.087 0.000 2.130 14 E HA -0.219 4.126 4.350 -0.008 0.000 0.196 14 E C 2.101 178.636 176.600 -0.108 0.000 0.998 14 E CA 1.068 57.416 56.400 -0.086 0.000 0.806 14 E CB 0.034 29.671 29.700 -0.105 0.000 0.738 14 E HN 0.322 nan 8.360 nan 0.000 0.459 15 K N 0.229 120.499 120.400 -0.217 0.000 2.155 15 K HA -0.089 4.226 4.320 -0.008 0.000 0.203 15 K C 2.220 178.747 176.600 -0.122 0.000 1.052 15 K CA 0.560 56.651 56.287 -0.327 0.000 0.948 15 K CB -0.071 32.068 32.500 -0.603 0.000 0.728 15 K HN 0.005 nan 8.250 nan 0.000 0.448 16 R N 1.745 122.186 120.500 -0.099 0.000 2.075 16 R HA -0.095 4.240 4.340 -0.008 0.000 0.232 16 R C 1.957 178.236 176.300 -0.034 0.000 1.126 16 R CA 1.326 57.388 56.100 -0.063 0.000 0.963 16 R CB 0.085 30.349 30.300 -0.061 0.000 0.858 16 R HN 0.139 nan 8.270 nan 0.000 0.435 17 R N -0.844 119.647 120.500 -0.015 0.000 2.153 17 R HA -0.072 4.264 4.340 -0.008 0.000 0.218 17 R C 2.092 178.410 176.300 0.030 0.000 1.072 17 R CA 0.952 57.051 56.100 -0.003 0.000 0.990 17 R CB -0.334 29.965 30.300 -0.001 0.000 0.889 17 R HN 0.220 nan 8.270 nan 0.000 0.452 18 F N 1.474 121.383 119.950 -0.067 0.000 2.098 18 F HA -0.106 4.415 4.527 -0.009 0.000 0.294 18 F C 2.028 177.854 175.800 0.043 0.000 1.107 18 F CA 1.054 59.042 58.000 -0.020 0.000 1.234 18 F CB -0.370 38.619 39.000 -0.018 0.000 1.002 18 F HN -0.325 nan 8.300 nan 0.000 0.472 19 V N 1.007 120.905 119.914 -0.026 0.000 2.332 19 V HA -0.324 3.791 4.120 -0.008 0.000 0.248 19 V C 2.785 178.792 176.094 -0.145 0.000 1.055 19 V CA 1.923 64.179 62.300 -0.075 0.000 1.038 19 V CB -1.697 30.121 31.823 -0.008 0.000 0.651 19 V HN 0.516 nan 8.190 nan 0.000 0.450 20 A N -0.166 122.588 122.820 -0.109 0.000 1.933 20 A HA -0.073 4.242 4.320 -0.008 0.000 0.218 20 A C 2.422 179.955 177.584 -0.086 0.000 1.175 20 A CA 1.957 53.942 52.037 -0.087 0.000 0.628 20 A CB -0.707 18.255 19.000 -0.062 0.000 0.814 20 A HN 0.571 nan 8.150 nan 0.000 0.444 21 A N -0.555 122.188 122.820 -0.127 0.000 1.902 21 A HA -0.004 4.311 4.320 -0.008 0.000 0.217 21 A C 2.204 179.708 177.584 -0.134 0.000 1.181 21 A CA 1.806 53.760 52.037 -0.138 0.000 0.623 21 A CB -0.863 18.031 19.000 -0.177 0.000 0.818 21 A HN 0.390 nan 8.150 nan 0.000 0.443 22 V N 0.133 119.934 119.914 -0.188 0.000 2.427 22 V HA -0.197 3.918 4.120 -0.008 0.000 0.248 22 V C 2.476 178.675 176.094 0.175 0.000 1.051 22 V CA 1.640 63.931 62.300 -0.015 0.000 1.048 22 V CB -0.657 31.119 31.823 -0.079 0.000 0.666 22 V HN 0.551 nan 8.190 nan 0.000 0.456 23 L N -0.187 121.105 121.223 0.115 0.000 2.141 23 L HA -0.127 4.208 4.340 -0.008 0.000 0.209 23 L C 2.622 179.572 176.870 0.134 0.000 1.094 23 L CA 1.271 56.217 54.840 0.176 0.000 0.763 23 L CB -0.456 41.628 42.059 0.041 0.000 0.908 23 L HN 0.365 nan 8.230 nan 0.000 0.437 24 E N 0.960 121.204 120.200 0.073 0.000 2.047 24 E HA -0.164 4.181 4.350 -0.008 0.000 0.191 24 E C 2.234 178.893 176.600 0.099 0.000 0.987 24 E CA 1.246 57.682 56.400 0.060 0.000 0.799 24 E CB -0.263 29.450 29.700 0.020 0.000 0.752 24 E HN 0.331 nan 8.360 nan 0.000 0.449 25 L N 0.193 121.493 121.223 0.130 0.000 2.079 25 L HA -0.216 4.119 4.340 -0.008 0.000 0.210 25 L C 2.477 179.509 176.870 0.271 0.000 1.081 25 L CA 1.589 56.558 54.840 0.214 0.000 0.752 25 L CB -0.460 41.777 42.059 0.297 0.000 0.896 25 L HN 0.128 nan 8.230 nan 0.000 0.433 26 K N 0.370 120.909 120.400 0.233 0.000 2.025 26 K HA -0.162 4.153 4.320 -0.008 0.000 0.207 26 K C 2.261 178.910 176.600 0.082 0.000 1.049 26 K CA 1.224 57.573 56.287 0.104 0.000 0.933 26 K CB -0.169 32.330 32.500 -0.003 0.000 0.714 26 K HN -0.008 nan 8.250 nan 0.000 0.438 27 R N 0.191 120.748 120.500 0.095 0.000 2.081 27 R HA -0.103 4.232 4.340 -0.008 0.000 0.235 27 R C 2.087 178.426 176.300 0.065 0.000 1.131 27 R CA 1.928 58.069 56.100 0.069 0.000 0.960 27 R CB -0.309 30.029 30.300 0.063 0.000 0.856 27 R HN 0.444 nan 8.270 nan 0.000 0.436 28 S N -1.733 114.015 115.700 0.081 0.000 2.453 28 S HA 0.056 4.522 4.470 -0.008 0.000 0.231 28 S C 1.425 176.074 174.600 0.081 0.000 1.005 28 S CA 0.861 59.106 58.200 0.074 0.000 0.949 28 S CB 0.460 63.705 63.200 0.075 0.000 0.774 28 S HN 0.571 nan 8.310 nan 0.000 0.510 29 G N 1.361 110.224 108.800 0.106 0.000 2.179 29 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.220 29 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.220 29 G C 1.003 175.991 174.900 0.146 0.000 0.990 29 G CA 0.163 45.326 45.100 0.105 0.000 0.646 29 G HN 0.422 nan 8.290 nan 0.000 0.517 30 R N -0.941 119.669 120.500 0.183 0.000 2.115 30 R HA 0.022 4.357 4.340 -0.008 0.000 0.230 30 R C 2.042 178.579 176.300 0.394 0.000 1.111 30 R CA 1.393 57.630 56.100 0.229 0.000 0.976 30 R CB -0.319 30.118 30.300 0.229 0.000 0.870 30 R HN 0.533 nan 8.270 nan 0.000 0.445 31 Y N 2.235 122.717 120.300 0.304 0.000 2.181 31 Y HA -0.213 4.329 4.550 -0.014 0.000 0.288 31 Y C 1.733 177.842 175.900 0.349 0.000 1.146 31 Y CA 1.682 60.016 58.100 0.391 0.000 1.164 31 Y CB -0.043 38.562 38.460 0.242 0.000 0.982 31 Y HN -0.008 nan 8.280 nan 0.000 0.515 32 D N -0.080 120.523 120.400 0.339 0.000 2.218 32 D HA -0.155 4.480 4.640 -0.008 0.000 0.204 32 D C 1.978 178.374 176.300 0.160 0.000 0.976 32 D CA 1.073 55.200 54.000 0.212 0.000 0.853 32 D CB -0.145 40.732 40.800 0.128 0.000 0.939 32 D HN 0.451 nan 8.370 nan 0.000 0.481 33 E N -0.018 120.261 120.200 0.131 0.000 2.085 33 E HA -0.160 4.185 4.350 -0.008 0.000 0.194 33 E C 2.137 178.762 176.600 0.042 0.000 0.994 33 E CA 0.608 57.022 56.400 0.024 0.000 0.801 33 E CB -0.388 29.255 29.700 -0.096 0.000 0.743 33 E HN 0.399 nan 8.360 nan 0.000 0.453 34 F N 0.596 120.626 119.950 0.133 0.000 2.102 34 F HA -0.192 4.328 4.527 -0.012 0.000 0.298 34 F C 2.551 178.524 175.800 0.288 0.000 1.105 34 F CA 0.852 59.007 58.000 0.258 0.000 1.239 34 F CB -0.612 38.448 39.000 0.101 0.000 0.991 34 F HN -0.139 nan 8.300 nan 0.000 0.474 35 V N -0.210 119.875 119.914 0.286 0.000 2.407 35 V HA -0.290 3.825 4.120 -0.008 0.000 0.248 35 V C 2.323 178.526 176.094 0.181 0.000 1.055 35 V CA 1.946 64.343 62.300 0.163 0.000 1.049 35 V CB -0.723 31.171 31.823 0.118 0.000 0.662 35 V HN 0.189 nan 8.190 nan 0.000 0.455 36 R N 0.034 120.632 120.500 0.163 0.000 2.115 36 R HA -0.106 4.229 4.340 -0.008 0.000 0.230 36 R C 2.382 178.765 176.300 0.140 0.000 1.111 36 R CA 1.825 57.996 56.100 0.118 0.000 0.976 36 R CB -0.476 29.871 30.300 0.078 0.000 0.870 36 R HN 0.602 nan 8.270 nan 0.000 0.445 37 T N -0.601 114.078 114.554 0.208 0.000 2.770 37 T HA -0.140 4.205 4.350 -0.008 0.000 0.263 37 T C 1.569 176.446 174.700 0.294 0.000 1.039 37 T CA 1.198 63.446 62.100 0.246 0.000 1.142 37 T CB -0.411 68.633 68.868 0.293 0.000 0.868 37 T HN 0.371 nan 8.240 nan 0.000 0.435 38 H N 1.806 120.968 119.070 0.154 0.000 2.321 38 H HA -0.059 4.489 4.556 -0.014 0.000 0.300 38 H C 2.378 177.776 175.328 0.116 0.000 1.087 38 H CA 1.497 57.587 56.048 0.070 0.000 1.319 38 H CB -0.390 29.376 29.762 0.006 0.000 1.379 38 H HN 0.333 nan 8.280 nan 0.000 0.501 39 N N 0.908 119.730 118.700 0.204 0.000 2.149 39 N HA -0.186 4.550 4.740 -0.008 0.000 0.188 39 N C 1.845 177.356 175.510 0.002 0.000 1.019 39 N CA 1.335 54.445 53.050 0.099 0.000 0.857 39 N CB -0.109 38.432 38.487 0.090 0.000 0.997 39 N HN 0.478 nan 8.380 nan 0.000 0.426 40 E N -0.538 119.664 120.200 0.004 0.000 2.049 40 E HA -0.172 4.173 4.350 -0.008 0.000 0.198 40 E C 1.737 178.169 176.600 -0.280 0.000 1.007 40 E CA 1.830 58.147 56.400 -0.138 0.000 0.809 40 E CB -0.148 29.456 29.700 -0.160 0.000 0.749 40 E HN 0.399 nan 8.360 nan 0.000 0.450 41 F N -0.209 119.623 119.950 -0.196 0.000 2.163 41 F HA -0.034 4.488 4.527 -0.010 0.000 0.297 41 F C 2.246 177.920 175.800 -0.210 0.000 1.094 41 F CA 0.654 58.491 58.000 -0.271 0.000 1.290 41 F CB -0.172 38.506 39.000 -0.536 0.000 1.017 41 F HN 0.065 nan 8.300 nan 0.000 0.483 42 I N -0.385 120.142 120.570 -0.072 0.000 2.361 42 I HA -0.305 3.860 4.170 -0.008 0.000 0.251 42 I C 2.116 178.150 176.117 -0.138 0.000 1.133 42 I CA 1.431 62.609 61.300 -0.204 0.000 1.413 42 I CB -0.097 37.693 38.000 -0.351 0.000 1.073 42 I HN 0.134 nan 8.210 nan 0.000 0.424 43 M N -0.850 118.683 119.600 -0.111 0.000 2.514 43 M HA -0.035 4.440 4.480 -0.008 0.000 0.258 43 M C 2.121 178.351 176.300 -0.116 0.000 1.119 43 M CA 1.085 56.325 55.300 -0.099 0.000 1.111 43 M CB 0.027 32.579 32.600 -0.081 0.000 1.390 43 M HN 0.448 nan 8.290 nan 0.000 0.475 44 S N -1.500 114.112 115.700 -0.148 0.000 2.499 44 S HA 0.050 4.515 4.470 -0.008 0.000 0.225 44 S C 0.438 174.964 174.600 -0.124 0.000 1.050 44 S CA -0.270 57.832 58.200 -0.162 0.000 0.928 44 S CB -0.099 62.945 63.200 -0.262 0.000 0.803 44 S HN 0.232 nan 8.310 nan 0.000 0.506 45 D N 3.587 123.931 120.400 -0.092 0.000 2.434 45 D HA 0.276 4.911 4.640 -0.008 0.000 0.252 45 D C 0.218 176.461 176.300 -0.095 0.000 1.185 45 D CA 0.774 54.738 54.000 -0.059 0.000 0.886 45 D CB 1.053 41.859 40.800 0.011 0.000 1.148 45 D HN 0.602 nan 8.370 nan 0.000 0.483 46 T N -1.148 113.346 114.554 -0.100 0.000 2.916 46 T HA 0.270 4.615 4.350 -0.008 0.000 0.292 46 T C 0.656 175.276 174.700 -0.135 0.000 1.055 46 T CA -0.893 61.130 62.100 -0.129 0.000 1.009 46 T CB 2.142 70.946 68.868 -0.107 0.000 1.118 46 T HN -0.064 nan 8.240 nan 0.000 0.497 47 D N 0.961 121.257 120.400 -0.174 0.000 2.149 47 D HA -0.046 4.589 4.640 -0.008 0.000 0.201 47 D C 2.256 178.491 176.300 -0.109 0.000 0.972 47 D CA 1.524 55.423 54.000 -0.169 0.000 0.835 47 D CB -0.159 40.512 40.800 -0.216 0.000 0.966 47 D HN 0.681 nan 8.370 nan 0.000 0.476 48 S N -0.750 114.890 115.700 -0.100 0.000 2.489 48 S HA 0.205 4.670 4.470 -0.008 0.000 0.228 48 S C 1.156 175.723 174.600 -0.054 0.000 0.995 48 S CA 0.389 58.546 58.200 -0.072 0.000 0.934 48 S CB 0.558 63.715 63.200 -0.072 0.000 0.771 48 S HN 0.232 nan 8.310 nan 0.000 0.522 49 G N 0.482 109.248 108.800 -0.058 0.000 3.166 49 G HA2 0.481 4.436 3.960 -0.008 0.000 0.267 49 G HA3 0.481 4.436 3.960 -0.008 0.000 0.267 49 G C -1.412 173.467 174.900 -0.034 0.000 1.256 49 G CA -0.863 44.211 45.100 -0.043 0.000 0.859 49 G HN 0.201 nan 8.290 nan 0.000 0.590 50 E N 0.620 120.804 120.200 -0.028 0.000 2.493 50 E HA 0.154 4.499 4.350 -0.008 0.000 0.255 50 E C -0.211 176.378 176.600 -0.018 0.000 0.999 50 E CA 0.328 56.720 56.400 -0.014 0.000 0.934 50 E CB 0.195 29.887 29.700 -0.014 0.000 0.940 50 E HN 0.405 nan 8.360 nan 0.000 0.473 51 R N 2.374 122.875 120.500 0.001 0.000 2.538 51 R HA 0.384 4.719 4.340 -0.008 0.000 0.292 51 R C -0.234 176.079 176.300 0.021 0.000 1.008 51 R CA -0.824 55.275 56.100 -0.001 0.000 0.896 51 R CB 1.654 31.942 30.300 -0.020 0.000 1.187 51 R HN 0.266 nan 8.270 nan 0.000 0.440 52 T N 0.816 115.370 114.554 0.000 0.000 3.174 52 T HA 0.120 4.465 4.350 -0.008 0.000 0.252 52 T C 1.560 176.047 174.700 -0.355 0.000 0.984 52 T CA 0.658 62.722 62.100 -0.060 0.000 1.113 52 T CB 0.302 69.191 68.868 0.035 0.000 1.088 52 T HN 0.724 nan 8.240 nan 0.000 0.442 53 G N 1.115 109.475 108.800 -0.734 0.000 2.453 53 G HA2 0.065 4.020 3.960 -0.008 0.000 0.215 53 G HA3 0.065 4.020 3.960 -0.008 0.000 0.215 53 G C 0.560 175.063 174.900 -0.662 0.000 1.147 53 G CA 0.351 44.640 45.100 -1.352 0.000 0.802 53 G HN 0.438 nan 8.290 nan 0.000 0.535 54 H N -1.351 117.710 119.070 -0.015 0.000 2.949 54 H HA 0.309 4.863 4.556 -0.003 0.000 0.310 54 H C 0.117 175.453 175.328 0.014 0.000 1.405 54 H CA -0.512 55.622 56.048 0.143 0.000 1.253 54 H CB 0.686 30.535 29.762 0.144 0.000 1.932 54 H HN 0.192 nan 8.280 nan 0.000 0.602 55 R N 0.423 120.991 120.500 0.114 0.000 3.211 55 R HA -0.163 4.172 4.340 -0.008 0.000 0.240 55 R C -0.995 175.263 176.300 -0.071 0.000 0.915 55 R CA 0.863 56.901 56.100 -0.103 0.000 0.621 55 R CB -2.187 27.889 30.300 -0.373 0.000 1.008 55 R HN 0.613 nan 8.270 nan 0.000 0.471 56 S N -3.013 112.687 115.700 0.000 0.000 2.552 56 S HA 0.450 4.915 4.470 -0.008 0.000 0.272 56 S C -2.330 172.327 174.600 0.096 0.000 1.150 56 S CA -1.218 57.010 58.200 0.048 0.000 0.849 56 S CB 2.546 65.780 63.200 0.057 0.000 1.113 56 S HN -0.081 nan 8.310 nan 0.000 0.458 57 P HA -0.146 nan 4.420 nan 0.000 0.217 57 P C 1.292 178.798 177.300 0.343 0.000 1.148 57 P CA 1.910 65.097 63.100 0.145 0.000 0.828 57 P CB -0.340 31.367 31.700 0.013 0.000 0.783 58 S N -1.840 114.059 115.700 0.332 0.000 2.701 58 S HA -0.025 4.440 4.470 -0.008 0.000 0.220 58 S C 1.549 176.331 174.600 0.303 0.000 0.954 58 S CA -0.491 57.926 58.200 0.362 0.000 0.936 58 S CB -1.616 61.767 63.200 0.304 0.000 0.777 58 S HN 0.034 nan 8.310 nan 0.000 0.518 59 F N 2.033 122.035 119.950 0.086 0.000 2.171 59 F HA 0.073 4.593 4.527 -0.011 0.000 0.300 59 F C 1.499 177.391 175.800 0.153 0.000 1.090 59 F CA 1.147 59.181 58.000 0.056 0.000 1.293 59 F CB -0.259 38.686 39.000 -0.090 0.000 1.013 59 F HN 0.223 nan 8.300 nan 0.000 0.486 60 L N 0.819 121.941 121.223 -0.169 0.000 2.049 60 L HA -0.034 4.302 4.340 -0.008 0.000 0.203 60 L C -0.254 176.564 176.870 -0.087 0.000 1.074 60 L CA 0.936 55.544 54.840 -0.386 0.000 0.749 60 L CB -1.996 39.585 42.059 -0.796 0.000 0.907 60 L HN 0.061 nan 8.230 nan 0.000 0.439 61 P HA -0.236 nan 4.420 nan 0.000 0.217 61 P C 1.327 178.763 177.300 0.226 0.000 1.150 61 P CA 1.463 64.697 63.100 0.223 0.000 0.832 61 P CB -0.148 31.634 31.700 0.136 0.000 0.787 62 W N 0.792 122.146 121.300 0.090 0.000 2.355 62 W HA -0.195 4.459 4.660 -0.009 0.000 0.309 62 W C 2.291 178.907 176.519 0.161 0.000 1.206 62 W CA 1.771 59.197 57.345 0.136 0.000 1.284 62 W CB -0.918 28.557 29.460 0.024 0.000 1.145 62 W HN 0.047 nan 8.180 nan 0.000 0.502 63 H N -0.988 118.330 119.070 0.412 0.000 2.495 63 H HA -0.005 4.545 4.556 -0.011 0.000 0.287 63 H C 2.134 177.630 175.328 0.280 0.000 1.033 63 H CA 1.739 58.026 56.048 0.398 0.000 1.307 63 H CB -0.154 29.762 29.762 0.256 0.000 1.401 63 H HN 0.131 nan 8.280 nan 0.000 0.555 64 R N 0.414 121.096 120.500 0.304 0.000 2.073 64 R HA -0.106 4.229 4.340 -0.008 0.000 0.229 64 R C 2.182 178.516 176.300 0.057 0.000 1.120 64 R CA 1.044 57.298 56.100 0.257 0.000 0.967 64 R CB 0.137 30.639 30.300 0.337 0.000 0.862 64 R HN 0.033 nan 8.270 nan 0.000 0.436 65 R N 0.243 120.656 120.500 -0.145 0.000 2.073 65 R HA -0.097 4.238 4.340 -0.008 0.000 0.229 65 R C 1.864 178.032 176.300 -0.221 0.000 1.120 65 R CA 1.380 57.203 56.100 -0.462 0.000 0.967 65 R CB -1.254 28.384 30.300 -1.103 0.000 0.862 65 R HN 0.295 nan 8.270 nan 0.000 0.436 66 F N 0.387 120.210 119.950 -0.212 0.000 2.126 66 F HA -0.129 4.392 4.527 -0.010 0.000 0.299 66 F C 1.672 177.657 175.800 0.307 0.000 1.096 66 F CA 1.177 59.214 58.000 0.062 0.000 1.255 66 F CB -0.377 38.435 39.000 -0.313 0.000 0.997 66 F HN 0.059 nan 8.300 nan 0.000 0.479 67 L N -0.349 121.028 121.223 0.255 0.000 2.156 67 L HA -0.105 4.230 4.340 -0.008 0.000 0.208 67 L C 2.306 179.243 176.870 0.111 0.000 1.095 67 L CA 1.233 56.231 54.840 0.263 0.000 0.770 67 L CB -0.952 41.310 42.059 0.338 0.000 0.914 67 L HN 0.167 nan 8.230 nan 0.000 0.439 68 L N -0.984 120.271 121.223 0.053 0.000 2.083 68 L HA -0.230 4.105 4.340 -0.008 0.000 0.209 68 L C 2.074 178.952 176.870 0.015 0.000 1.083 68 L CA 1.048 55.888 54.840 0.000 0.000 0.752 68 L CB -0.408 41.573 42.059 -0.131 0.000 0.899 68 L HN 0.258 nan 8.230 nan 0.000 0.433 69 D N -0.474 119.968 120.400 0.069 0.000 2.084 69 D HA -0.234 4.401 4.640 -0.008 0.000 0.194 69 D C 1.832 178.226 176.300 0.158 0.000 0.990 69 D CA 1.200 55.317 54.000 0.194 0.000 0.826 69 D CB -0.296 40.751 40.800 0.413 0.000 0.971 69 D HN 0.145 nan 8.370 nan 0.000 0.453 70 F N 1.693 121.477 119.950 -0.277 0.000 2.095 70 F HA -0.167 4.357 4.527 -0.004 0.000 0.298 70 F C 2.267 177.765 175.800 -0.503 0.000 1.104 70 F CA 1.663 59.120 58.000 -0.905 0.000 1.232 70 F CB -0.267 37.762 39.000 -1.618 0.000 0.987 70 F HN -0.048 nan 8.300 nan 0.000 0.475 71 E N -0.406 119.562 120.200 -0.387 0.000 2.110 71 E HA -0.275 4.070 4.350 -0.008 0.000 0.193 71 E C 2.177 178.623 176.600 -0.258 0.000 0.988 71 E CA 1.467 57.666 56.400 -0.333 0.000 0.804 71 E CB -0.175 29.448 29.700 -0.130 0.000 0.745 71 E HN 0.600 nan 8.360 nan 0.000 0.458 72 Q N -0.398 119.315 119.800 -0.145 0.000 2.167 72 Q HA -0.095 4.241 4.340 -0.008 0.000 0.202 72 Q C 2.069 178.011 176.000 -0.097 0.000 0.970 72 Q CA 1.200 56.960 55.803 -0.071 0.000 0.855 72 Q CB -0.030 28.711 28.738 0.005 0.000 0.911 72 Q HN 0.317 nan 8.270 nan 0.000 0.438 73 A N 0.525 123.261 122.820 -0.139 0.000 1.930 73 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 73 A C 1.979 179.430 177.584 -0.222 0.000 1.175 73 A CA 0.914 52.886 52.037 -0.109 0.000 0.627 73 A CB -0.492 18.500 19.000 -0.012 0.000 0.815 73 A HN 0.276 nan 8.150 nan 0.000 0.443 74 L N -0.852 120.123 121.223 -0.414 0.000 2.005 74 L HA -0.231 4.104 4.340 -0.008 0.000 0.207 74 L C 2.787 179.543 176.870 -0.190 0.000 1.072 74 L CA 1.503 56.121 54.840 -0.370 0.000 0.744 74 L CB -0.685 41.078 42.059 -0.493 0.000 0.895 74 L HN 0.458 nan 8.230 nan 0.000 0.433 75 Q N -0.431 119.277 119.800 -0.153 0.000 2.368 75 Q HA -0.187 4.148 4.340 -0.008 0.000 0.210 75 Q C 2.173 178.138 176.000 -0.059 0.000 0.982 75 Q CA 1.615 57.369 55.803 -0.082 0.000 0.884 75 Q CB -0.189 28.514 28.738 -0.058 0.000 0.933 75 Q HN 0.552 nan 8.270 nan 0.000 0.460 76 S N -1.088 114.574 115.700 -0.063 0.000 2.603 76 S HA 0.040 4.505 4.470 -0.008 0.000 0.220 76 S C 1.534 176.114 174.600 -0.033 0.000 0.967 76 S CA 0.100 58.279 58.200 -0.035 0.000 0.920 76 S CB 0.432 63.620 63.200 -0.020 0.000 0.773 76 S HN 0.126 nan 8.310 nan 0.000 0.529 77 V N 0.500 120.383 119.914 -0.051 0.000 3.307 77 V HA 0.338 4.453 4.120 -0.008 0.000 0.244 77 V C -0.076 175.994 176.094 -0.040 0.000 1.196 77 V CA 0.616 62.892 62.300 -0.042 0.000 1.132 77 V CB 0.433 32.224 31.823 -0.054 0.000 0.875 77 V HN 0.529 nan 8.190 nan 0.000 0.468 78 D N -0.460 119.911 120.400 -0.049 0.000 2.452 78 D HA 0.105 4.740 4.640 -0.008 0.000 0.226 78 D C 0.533 176.811 176.300 -0.037 0.000 1.366 78 D CA 0.362 54.340 54.000 -0.037 0.000 0.986 78 D CB 1.647 42.425 40.800 -0.038 0.000 1.420 78 D HN 0.150 nan 8.370 nan 0.000 0.583 79 S N 1.272 116.956 115.700 -0.027 0.000 2.803 79 S HA -0.018 4.447 4.470 -0.008 0.000 0.226 79 S C 1.221 175.812 174.600 -0.016 0.000 0.962 79 S CA 0.537 58.723 58.200 -0.023 0.000 0.968 79 S CB -0.335 62.855 63.200 -0.016 0.000 0.786 79 S HN 0.335 nan 8.310 nan 0.000 0.527 80 S N -0.643 115.048 115.700 -0.015 0.000 2.578 80 S HA 0.301 4.766 4.470 -0.008 0.000 0.228 80 S C 0.231 174.830 174.600 -0.001 0.000 1.022 80 S CA -0.337 57.858 58.200 -0.008 0.000 0.967 80 S CB -0.041 63.153 63.200 -0.010 0.000 0.914 80 S HN 0.246 nan 8.310 nan 0.000 0.515 81 V N 3.744 123.658 119.914 -0.000 0.000 2.530 81 V HA 0.546 4.661 4.120 -0.008 0.000 0.282 81 V C 0.567 176.673 176.094 0.018 0.000 1.048 81 V CA 0.344 62.663 62.300 0.031 0.000 0.997 81 V CB 0.910 32.752 31.823 0.031 0.000 0.987 81 V HN 0.704 nan 8.190 nan 0.000 0.477 82 T N 3.181 117.757 114.554 0.037 0.000 2.907 82 T HA 0.582 4.927 4.350 -0.008 0.000 0.292 82 T C -0.646 174.072 174.700 0.030 0.000 1.043 82 T CA -0.788 61.314 62.100 0.004 0.000 1.003 82 T CB 1.481 70.339 68.868 -0.016 0.000 1.084 82 T HN 0.397 nan 8.240 nan 0.000 0.483 83 L N 3.683 124.912 121.223 0.010 0.000 2.369 83 L HA 0.390 4.725 4.340 -0.008 0.000 0.279 83 L C -2.044 174.840 176.870 0.023 0.000 1.108 83 L CA -1.953 52.933 54.840 0.078 0.000 0.852 83 L CB 1.139 43.267 42.059 0.116 0.000 1.169 83 L HN 0.581 nan 8.230 nan 0.000 0.452 84 P HA 0.251 nan 4.420 nan 0.000 0.290 84 P C -1.528 175.790 177.300 0.031 0.000 1.275 84 P CA -0.338 62.699 63.100 -0.105 0.000 0.841 84 P CB 1.112 32.666 31.700 -0.244 0.000 1.042 85 Y N -0.578 119.781 120.300 0.098 0.000 2.432 85 Y HA 0.697 5.241 4.550 -0.009 0.000 0.322 85 Y C -0.736 175.218 175.900 0.091 0.000 1.246 85 Y CA -1.294 56.897 58.100 0.151 0.000 1.268 85 Y CB 0.752 39.345 38.460 0.221 0.000 1.276 85 Y HN 0.397 nan 8.280 nan 0.000 0.499 86 W N 3.995 125.327 121.300 0.053 0.000 2.338 86 W HA 0.321 4.974 4.660 -0.012 0.000 0.315 86 W C -1.108 175.025 176.519 -0.644 0.000 1.005 86 W CA -1.925 55.296 57.345 -0.207 0.000 1.380 86 W CB 0.969 30.363 29.460 -0.109 0.000 1.235 86 W HN 0.687 nan 8.180 nan 0.000 0.409 87 D N 6.326 126.293 120.400 -0.722 0.000 2.498 87 D HA -0.029 4.606 4.640 -0.008 0.000 0.229 87 D C 1.337 176.987 176.300 -1.083 0.000 1.188 87 D CA -0.353 52.657 54.000 -1.650 0.000 1.028 87 D CB -0.017 40.240 40.800 -0.905 0.000 1.087 87 D HN 0.633 nan 8.370 nan 0.000 0.510 88 W N 2.600 123.204 121.300 -1.160 0.000 2.721 88 W HA -0.112 4.544 4.660 -0.006 0.000 0.245 88 W C 1.447 177.664 176.519 -0.504 0.000 1.276 88 W CA 0.377 57.070 57.345 -1.087 0.000 1.342 88 W CB -1.286 27.202 29.460 -1.619 0.000 1.135 88 W HN 0.384 nan 8.180 nan 0.000 0.654 89 S N 1.501 117.105 115.700 -0.160 0.000 2.362 89 S HA 0.069 4.534 4.470 -0.008 0.000 0.221 89 S C 2.125 176.700 174.600 -0.042 0.000 1.032 89 S CA 1.179 59.385 58.200 0.010 0.000 0.973 89 S CB -0.595 62.617 63.200 0.021 0.000 0.849 89 S HN 0.122 nan 8.310 nan 0.000 0.465 90 A N 1.401 124.158 122.820 -0.105 0.000 1.935 90 A HA 0.192 4.507 4.320 -0.008 0.000 0.214 90 A C 0.822 178.412 177.584 0.010 0.000 1.178 90 A CA 0.791 52.800 52.037 -0.047 0.000 0.640 90 A CB -0.228 18.731 19.000 -0.068 0.000 0.825 90 A HN 0.508 nan 8.150 nan 0.000 0.447 91 D N 0.358 120.786 120.400 0.047 0.000 2.638 91 D HA 0.184 4.819 4.640 -0.008 0.000 0.245 91 D C 0.940 177.410 176.300 0.283 0.000 1.176 91 D CA -0.147 53.961 54.000 0.180 0.000 0.996 91 D CB 0.313 41.263 40.800 0.250 0.000 1.012 91 D HN 0.538 nan 8.370 nan 0.000 0.515 92 R N -0.561 120.026 120.500 0.145 0.000 2.200 92 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 92 R C 1.271 177.662 176.300 0.151 0.000 1.033 92 R CA 0.365 56.505 56.100 0.066 0.000 1.000 92 R CB -0.514 29.783 30.300 -0.006 0.000 0.906 92 R HN 0.189 nan 8.270 nan 0.000 0.462 93 T N -2.086 112.609 114.554 0.234 0.000 2.849 93 T HA 0.266 4.611 4.350 -0.008 0.000 0.276 93 T C 1.264 176.185 174.700 0.368 0.000 0.971 93 T CA -0.785 61.487 62.100 0.286 0.000 0.949 93 T CB 1.620 70.600 68.868 0.186 0.000 1.093 93 T HN -0.131 nan 8.240 nan 0.000 0.545 94 V N 0.149 120.218 119.914 0.257 0.000 3.573 94 V HA 0.202 4.318 4.120 -0.008 0.000 0.270 94 V C 2.041 178.249 176.094 0.190 0.000 1.221 94 V CA 0.598 62.980 62.300 0.137 0.000 1.163 94 V CB -1.182 30.616 31.823 -0.043 0.000 0.847 94 V HN 0.738 nan 8.190 nan 0.000 0.468 95 R N 0.895 121.508 120.500 0.188 0.000 2.568 95 R HA 0.465 4.800 4.340 -0.008 0.000 0.288 95 R C 0.605 177.003 176.300 0.163 0.000 1.077 95 R CA 0.078 56.268 56.100 0.150 0.000 1.102 95 R CB 0.288 30.651 30.300 0.106 0.000 1.278 95 R HN 0.459 nan 8.270 nan 0.000 0.560 96 A N -0.293 122.669 122.820 0.237 0.000 2.310 96 A HA 0.301 4.616 4.320 -0.008 0.000 0.299 96 A C 1.105 178.727 177.584 0.064 0.000 1.147 96 A CA -0.526 51.599 52.037 0.146 0.000 0.818 96 A CB 0.803 19.894 19.000 0.153 0.000 1.096 96 A HN 0.364 nan 8.150 nan 0.000 0.495 97 S N 1.715 117.427 115.700 0.019 0.000 2.378 97 S HA -0.305 4.160 4.470 -0.008 0.000 0.229 97 S C 1.959 176.555 174.600 -0.007 0.000 1.052 97 S CA 1.914 60.142 58.200 0.046 0.000 1.084 97 S CB -1.033 62.209 63.200 0.070 0.000 0.950 97 S HN 1.123 nan 8.310 nan 0.000 0.440 98 L N 0.359 121.383 121.223 -0.331 0.000 2.064 98 L HA -0.134 4.201 4.340 -0.008 0.000 0.216 98 L C 1.673 178.078 176.870 -0.776 0.000 1.077 98 L CA 1.728 55.996 54.840 -0.953 0.000 0.766 98 L CB -0.638 40.546 42.059 -1.458 0.000 0.890 98 L HN 0.444 nan 8.230 nan 0.000 0.435 99 W N 0.576 121.742 121.300 -0.224 0.000 3.400 99 W HA 0.525 5.179 4.660 -0.011 0.000 0.347 99 W C 1.027 177.539 176.519 -0.012 0.000 1.218 99 W CA -0.464 56.808 57.345 -0.120 0.000 1.837 99 W CB -0.581 28.820 29.460 -0.099 0.000 1.067 99 W HN 0.195 nan 8.180 nan 0.000 0.701 100 A N 1.240 124.172 122.820 0.185 0.000 2.322 100 A HA 0.273 4.588 4.320 -0.008 0.000 0.269 100 A C -1.300 176.385 177.584 0.168 0.000 1.094 100 A CA -1.095 51.041 52.037 0.166 0.000 0.807 100 A CB 0.393 19.478 19.000 0.143 0.000 1.047 100 A HN -0.025 nan 8.150 nan 0.000 0.487 101 P HA -0.125 nan 4.420 nan 0.000 0.223 101 P C 0.399 177.750 177.300 0.085 0.000 1.144 101 P CA 1.495 64.652 63.100 0.096 0.000 0.783 101 P CB 0.068 31.803 31.700 0.059 0.000 0.771 102 D N -2.753 117.702 120.400 0.092 0.000 2.325 102 D HA -0.001 4.634 4.640 -0.008 0.000 0.225 102 D C 0.743 177.109 176.300 0.110 0.000 1.096 102 D CA -0.078 53.955 54.000 0.055 0.000 0.844 102 D CB -0.359 40.448 40.800 0.011 0.000 0.925 102 D HN 0.075 nan 8.370 nan 0.000 0.513 103 F N 0.038 120.014 119.950 0.044 0.000 1.964 103 F HA 0.357 4.880 4.527 -0.007 0.000 0.217 103 F C 1.115 177.037 175.800 0.204 0.000 1.267 103 F CA -0.241 57.810 58.000 0.084 0.000 1.271 103 F CB -0.227 38.763 39.000 -0.016 0.000 1.937 103 F HN -0.209 nan 8.300 nan 0.000 0.147 104 L N 0.081 121.509 121.223 0.342 0.000 2.515 104 L HA 0.458 4.793 4.340 -0.008 0.000 0.223 104 L C 0.652 177.719 176.870 0.328 0.000 1.079 104 L CA 0.566 55.563 54.840 0.261 0.000 0.857 104 L CB -0.211 41.718 42.059 -0.218 0.000 1.050 104 L HN 0.554 nan 8.230 nan 0.000 0.476 105 G N -0.238 108.728 108.800 0.277 0.000 2.661 105 G HA2 -0.014 3.941 3.960 -0.008 0.000 0.685 105 G HA3 -0.014 3.941 3.960 -0.008 0.000 0.685 105 G C -0.177 174.916 174.900 0.321 0.000 1.298 105 G CA -0.628 44.621 45.100 0.250 0.000 0.855 105 G HN 0.330 nan 8.290 nan 0.000 0.560 106 G N -1.413 107.502 108.800 0.191 0.000 2.606 106 G HA2 0.784 4.739 3.960 -0.008 0.000 0.262 106 G HA3 0.784 4.739 3.960 -0.008 0.000 0.262 106 G C 0.739 175.602 174.900 -0.063 0.000 1.394 106 G CA 0.956 46.107 45.100 0.085 0.000 1.044 106 G HN 1.626 nan 8.290 nan 0.000 0.553 107 T N -1.519 112.902 114.554 -0.221 0.000 2.701 107 T HA 0.457 4.802 4.350 -0.008 0.000 0.303 107 T C 0.961 175.596 174.700 -0.110 0.000 1.030 107 T CA 0.498 62.444 62.100 -0.255 0.000 1.010 107 T CB 0.102 68.774 68.868 -0.327 0.000 1.007 107 T HN 0.749 nan 8.240 nan 0.000 0.532 108 G N 0.744 109.492 108.800 -0.087 0.000 2.477 108 G HA2 0.527 4.482 3.960 -0.008 0.000 0.304 108 G HA3 0.527 4.482 3.960 -0.008 0.000 0.304 108 G C -0.327 174.554 174.900 -0.032 0.000 1.175 108 G CA -0.989 44.100 45.100 -0.018 0.000 0.907 108 G HN 1.034 nan 8.290 nan 0.000 0.509 109 R N -0.118 120.375 120.500 -0.012 0.000 2.643 109 R HA 0.242 4.577 4.340 -0.008 0.000 0.270 109 R C 1.027 177.315 176.300 -0.020 0.000 1.061 109 R CA 0.189 56.275 56.100 -0.023 0.000 1.107 109 R CB 0.615 30.901 30.300 -0.023 0.000 0.999 109 R HN 0.325 nan 8.270 nan 0.000 0.460 110 S N 1.491 117.175 115.700 -0.028 0.000 2.351 110 S HA -0.258 4.207 4.470 -0.008 0.000 0.220 110 S C 1.829 176.423 174.600 -0.010 0.000 1.035 110 S CA 1.792 59.977 58.200 -0.025 0.000 1.031 110 S CB -0.690 62.493 63.200 -0.029 0.000 0.928 110 S HN 0.864 nan 8.310 nan 0.000 0.433 111 T N 2.091 116.639 114.554 -0.010 0.000 2.668 111 T HA -0.259 4.086 4.350 -0.008 0.000 0.265 111 T C 1.006 175.716 174.700 0.016 0.000 1.041 111 T CA 2.280 64.378 62.100 -0.004 0.000 1.160 111 T CB -0.564 68.295 68.868 -0.015 0.000 0.857 111 T HN 0.728 nan 8.240 nan 0.000 0.455 112 D N -2.502 117.916 120.400 0.030 0.000 2.516 112 D HA 0.292 4.928 4.640 -0.008 0.000 0.241 112 D C 1.185 177.580 176.300 0.158 0.000 1.246 112 D CA 0.763 54.821 54.000 0.097 0.000 0.808 112 D CB -0.560 40.306 40.800 0.110 0.000 1.147 112 D HN 0.562 nan 8.370 nan 0.000 0.527 113 G N 1.593 110.447 108.800 0.089 0.000 2.162 113 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.260 113 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.260 113 G C 0.277 175.268 174.900 0.153 0.000 0.976 113 G CA 0.205 45.356 45.100 0.086 0.000 0.655 113 G HN 0.642 nan 8.290 nan 0.000 0.533 114 R N 0.606 121.217 120.500 0.185 0.000 2.401 114 R HA 0.400 4.735 4.340 -0.008 0.000 0.299 114 R C 0.421 176.791 176.300 0.116 0.000 1.064 114 R CA -0.364 55.866 56.100 0.217 0.000 1.000 114 R CB 0.508 30.748 30.300 -0.100 0.000 0.973 114 R HN 0.089 nan 8.270 nan 0.000 0.438 115 V N 7.088 127.099 119.914 0.162 0.000 2.599 115 V HA -0.046 4.069 4.120 -0.008 0.000 0.300 115 V C 1.228 177.376 176.094 0.090 0.000 1.034 115 V CA 0.359 62.729 62.300 0.116 0.000 1.115 115 V CB 1.182 33.102 31.823 0.161 0.000 0.934 115 V HN 0.875 nan 8.190 nan 0.000 0.485 116 M N 2.722 122.356 119.600 0.056 0.000 2.331 116 M HA 0.250 4.725 4.480 -0.008 0.000 0.266 116 M C 0.320 176.644 176.300 0.040 0.000 1.055 116 M CA 0.128 55.450 55.300 0.037 0.000 1.048 116 M CB -0.268 32.340 32.600 0.012 0.000 1.460 116 M HN 0.867 nan 8.290 nan 0.000 0.519 117 D N -0.284 120.149 120.400 0.055 0.000 2.687 117 D HA 0.610 5.245 4.640 -0.008 0.000 0.264 117 D C 0.333 176.673 176.300 0.068 0.000 1.091 117 D CA -0.103 53.928 54.000 0.051 0.000 1.123 117 D CB 1.356 42.186 40.800 0.050 0.000 1.407 117 D HN 0.158 nan 8.370 nan 0.000 0.591 118 G N -0.495 108.334 108.800 0.049 0.000 2.814 118 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.677 118 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.677 118 G C -2.207 172.643 174.900 -0.085 0.000 1.429 118 G CA -0.262 44.862 45.100 0.040 0.000 0.868 118 G HN 0.513 nan 8.290 nan 0.000 0.553 119 P HA 0.136 nan 4.420 nan 0.000 0.230 119 P C 1.031 177.854 177.300 -0.794 0.000 1.158 119 P CA 1.073 63.811 63.100 -0.604 0.000 0.769 119 P CB -0.047 31.133 31.700 -0.868 0.000 0.807 120 F N -1.135 118.711 119.950 -0.174 0.000 2.639 120 F HA 0.416 4.938 4.527 -0.008 0.000 0.302 120 F C 1.313 177.104 175.800 -0.015 0.000 1.097 120 F CA -0.815 56.999 58.000 -0.310 0.000 1.294 120 F CB -0.548 37.964 39.000 -0.814 0.000 1.027 120 F HN -0.206 nan 8.300 nan 0.000 0.550 121 A N 0.683 123.583 122.820 0.133 0.000 2.445 121 A HA 0.506 4.821 4.320 -0.008 0.000 0.242 121 A C 1.645 179.350 177.584 0.202 0.000 1.075 121 A CA 0.401 52.535 52.037 0.163 0.000 0.777 121 A CB 0.309 19.364 19.000 0.091 0.000 1.013 121 A HN 0.407 nan 8.150 nan 0.000 0.493 122 A N 1.506 124.460 122.820 0.224 0.000 2.019 122 A HA -0.060 4.255 4.320 -0.008 0.000 0.219 122 A C 2.290 179.955 177.584 0.135 0.000 1.164 122 A CA 2.150 54.319 52.037 0.221 0.000 0.644 122 A CB -0.911 18.236 19.000 0.245 0.000 0.805 122 A HN 1.714 nan 8.150 nan 0.000 0.449 123 S N -0.201 115.552 115.700 0.087 0.000 2.515 123 S HA -0.128 4.337 4.470 -0.008 0.000 0.231 123 S C 1.749 176.378 174.600 0.048 0.000 0.987 123 S CA 1.623 59.854 58.200 0.050 0.000 0.936 123 S CB -1.140 62.075 63.200 0.025 0.000 0.766 123 S HN 0.775 nan 8.310 nan 0.000 0.528 124 T N -2.500 112.091 114.554 0.061 0.000 3.023 124 T HA 0.359 4.704 4.350 -0.008 0.000 0.266 124 T C 1.887 176.620 174.700 0.055 0.000 1.093 124 T CA 0.984 63.109 62.100 0.040 0.000 1.129 124 T CB -0.869 68.009 68.868 0.017 0.000 0.899 124 T HN 1.177 nan 8.240 nan 0.000 0.491 125 G N 1.726 110.578 108.800 0.087 0.000 2.184 125 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.264 125 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.264 125 G C 0.828 175.789 174.900 0.102 0.000 0.975 125 G CA 0.367 45.517 45.100 0.084 0.000 0.642 125 G HN 0.549 nan 8.290 nan 0.000 0.536 126 N N -0.835 117.943 118.700 0.130 0.000 2.353 126 N HA 0.131 4.866 4.740 -0.008 0.000 0.185 126 N C 0.224 175.948 175.510 0.356 0.000 1.098 126 N CA 0.422 53.572 53.050 0.168 0.000 0.872 126 N CB 0.071 38.613 38.487 0.093 0.000 0.970 126 N HN 0.666 nan 8.380 nan 0.000 0.467 127 W N 2.749 124.082 121.300 0.056 0.000 2.036 127 W HA 0.290 4.946 4.660 -0.007 0.000 0.294 127 W C -3.032 173.551 176.519 0.107 0.000 0.948 127 W CA -1.316 56.089 57.345 0.101 0.000 1.774 127 W CB 1.519 31.090 29.460 0.186 0.000 1.950 127 W HN -0.126 nan 8.180 nan 0.000 0.384 128 P HA 0.285 nan 4.420 nan 0.000 0.286 128 P C -0.349 176.855 177.300 -0.160 0.000 1.261 128 P CA -0.329 62.753 63.100 -0.031 0.000 0.821 128 P CB 1.840 33.535 31.700 -0.007 0.000 1.013 129 I N 3.683 124.215 120.570 -0.062 0.000 2.287 129 I HA 0.139 4.305 4.170 -0.008 0.000 0.290 129 I C 1.150 177.242 176.117 -0.042 0.000 1.069 129 I CA 0.010 61.265 61.300 -0.075 0.000 1.237 129 I CB -0.139 37.848 38.000 -0.021 0.000 1.418 129 I HN 0.318 nan 8.210 nan 0.000 0.481 130 N N 4.261 122.932 118.700 -0.048 0.000 2.387 130 N HA 0.007 4.742 4.740 -0.008 0.000 0.176 130 N C 0.575 176.085 175.510 0.000 0.000 1.022 130 N CA 0.643 53.684 53.050 -0.016 0.000 0.883 130 N CB 0.680 39.159 38.487 -0.013 0.000 1.019 130 N HN 0.290 nan 8.380 nan 0.000 0.435 131 V N 4.692 124.611 119.914 0.010 0.000 2.276 131 V HA 0.204 4.319 4.120 -0.008 0.000 0.249 131 V C 0.435 176.541 176.094 0.020 0.000 1.160 131 V CA -0.223 62.092 62.300 0.025 0.000 1.042 131 V CB -0.560 31.293 31.823 0.050 0.000 1.224 131 V HN 0.168 nan 8.190 nan 0.000 0.496 132 R N 2.896 123.401 120.500 0.009 0.000 2.923 132 R HA 0.730 5.065 4.340 -0.008 0.000 0.252 132 R C 0.350 176.651 176.300 0.002 0.000 1.130 132 R CA -0.717 55.383 56.100 0.000 0.000 1.043 132 R CB 1.522 31.812 30.300 -0.017 0.000 1.205 132 R HN 0.236 nan 8.270 nan 0.000 0.495 133 V N -3.509 116.403 119.914 -0.004 0.000 3.612 133 V HA 0.164 4.279 4.120 -0.008 0.000 0.268 133 V C -0.192 175.897 176.094 -0.009 0.000 1.365 133 V CA 0.364 62.662 62.300 -0.002 0.000 1.044 133 V CB -0.578 31.246 31.823 0.003 0.000 0.820 133 V HN 0.902 nan 8.190 nan 0.000 0.444 134 D N -0.971 119.418 120.400 -0.017 0.000 2.592 134 D HA 0.378 5.013 4.640 -0.008 0.000 0.263 134 D C 1.074 177.360 176.300 -0.023 0.000 1.132 134 D CA 0.166 54.155 54.000 -0.019 0.000 0.996 134 D CB 1.338 42.124 40.800 -0.024 0.000 1.442 134 D HN -0.029 nan 8.370 nan 0.000 0.486 135 S N -0.693 115.001 115.700 -0.011 0.000 2.465 135 S HA -0.154 4.311 4.470 -0.008 0.000 0.241 135 S C 0.788 175.384 174.600 -0.007 0.000 1.000 135 S CA 0.202 58.402 58.200 0.000 0.000 0.964 135 S CB -0.567 62.644 63.200 0.018 0.000 0.763 135 S HN 0.431 nan 8.310 nan 0.000 0.512 136 R N 1.703 122.167 120.500 -0.060 0.000 2.489 136 R HA 0.213 4.548 4.340 -0.008 0.000 0.287 136 R C 1.158 177.359 176.300 -0.165 0.000 1.053 136 R CA 0.789 56.791 56.100 -0.163 0.000 1.036 136 R CB 0.426 30.461 30.300 -0.442 0.000 0.966 136 R HN 0.535 nan 8.270 nan 0.000 0.432 137 T N -0.902 113.619 114.554 -0.055 0.000 3.085 137 T HA 0.125 4.470 4.350 -0.008 0.000 0.264 137 T C -0.050 174.710 174.700 0.101 0.000 1.019 137 T CA -0.444 61.670 62.100 0.023 0.000 0.910 137 T CB -0.050 68.871 68.868 0.087 0.000 1.059 137 T HN 0.537 nan 8.240 nan 0.000 0.542 138 Y N 0.086 120.435 120.300 0.082 0.000 2.496 138 Y HA 0.791 5.353 4.550 0.020 0.000 0.331 138 Y C -0.148 175.844 175.900 0.153 0.000 1.140 138 Y CA -2.495 55.677 58.100 0.120 0.000 1.166 138 Y CB 0.532 39.051 38.460 0.098 0.000 1.249 138 Y HN -0.068 nan 8.280 nan 0.000 0.479 139 L N 3.487 124.933 121.223 0.371 0.000 2.410 139 L HA 0.373 4.708 4.340 -0.008 0.000 0.273 139 L C -0.453 176.582 176.870 0.274 0.000 1.152 139 L CA 0.082 55.112 54.840 0.317 0.000 0.855 139 L CB 0.119 42.420 42.059 0.403 0.000 1.129 139 L HN 0.805 nan 8.230 nan 0.000 0.463 140 R N 4.928 125.529 120.500 0.168 0.000 2.750 140 R HA 0.734 5.069 4.340 -0.008 0.000 0.281 140 R C -0.847 175.502 176.300 0.082 0.000 0.972 140 R CA -0.927 55.255 56.100 0.136 0.000 0.912 140 R CB 2.145 32.485 30.300 0.068 0.000 1.187 140 R HN 0.668 nan 8.270 nan 0.000 0.464 141 R N -0.176 120.342 120.500 0.031 0.000 2.766 141 R HA 0.450 4.785 4.340 -0.008 0.000 0.270 141 R C -1.065 175.160 176.300 -0.125 0.000 1.035 141 R CA -0.901 55.166 56.100 -0.056 0.000 0.911 141 R CB 2.189 32.428 30.300 -0.101 0.000 1.243 141 R HN 0.517 nan 8.270 nan 0.000 0.460 142 S N 1.127 116.684 115.700 -0.238 0.000 2.753 142 S HA 0.174 4.639 4.470 -0.008 0.000 0.147 142 S C -1.025 173.271 174.600 -0.507 0.000 0.980 142 S CA -0.513 57.513 58.200 -0.291 0.000 1.044 142 S CB -0.085 62.998 63.200 -0.195 0.000 1.715 142 S HN 0.436 nan 8.310 nan 0.000 0.515 143 L N 2.324 123.119 121.223 -0.714 0.000 2.660 143 L HA 0.270 4.606 4.340 -0.008 0.000 0.272 143 L C 1.643 177.680 176.870 -1.388 0.000 1.194 143 L CA 0.944 54.992 54.840 -1.319 0.000 0.945 143 L CB -0.571 40.720 42.059 -1.280 0.000 1.212 143 L HN 0.790 nan 8.230 nan 0.000 0.490 144 G N 2.542 110.139 108.800 -2.005 0.000 2.148 144 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.254 144 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.254 144 G C 0.877 175.497 174.900 -0.467 0.000 0.981 144 G CA 0.333 44.774 45.100 -1.098 0.000 0.670 144 G HN 0.906 nan 8.290 nan 0.000 0.528 145 G N -0.098 108.431 108.800 -0.451 0.000 2.404 145 G HA2 0.119 4.074 3.960 -0.008 0.000 0.213 145 G HA3 0.119 4.074 3.960 -0.008 0.000 0.213 145 G C 1.825 176.631 174.900 -0.157 0.000 1.189 145 G CA 1.859 46.812 45.100 -0.245 0.000 0.796 145 G HN 0.652 nan 8.290 nan 0.000 0.532 146 S N -1.330 114.279 115.700 -0.151 0.000 2.387 146 S HA 0.178 4.643 4.470 -0.008 0.000 0.226 146 S C 0.665 175.240 174.600 -0.042 0.000 1.026 146 S CA 0.397 58.550 58.200 -0.079 0.000 0.972 146 S CB 0.021 63.184 63.200 -0.061 0.000 0.814 146 S HN 0.135 nan 8.310 nan 0.000 0.477 147 V N 0.109 120.009 119.914 -0.024 0.000 2.864 147 V HA 0.746 4.862 4.120 -0.008 0.000 0.314 147 V C 0.756 176.917 176.094 0.112 0.000 1.073 147 V CA -0.341 61.990 62.300 0.051 0.000 0.956 147 V CB 1.478 33.356 31.823 0.092 0.000 1.023 147 V HN 0.265 nan 8.190 nan 0.000 0.435 148 A N 4.922 127.801 122.820 0.097 0.000 1.908 148 A HA -0.060 4.255 4.320 -0.008 0.000 0.211 148 A C 0.745 178.467 177.584 0.230 0.000 1.225 148 A CA 1.924 54.029 52.037 0.113 0.000 0.689 148 A CB -0.496 18.544 19.000 0.067 0.000 0.843 148 A HN 0.931 nan 8.150 nan 0.000 0.472 149 E N -1.826 118.480 120.200 0.175 0.000 2.404 149 E HA 0.650 4.995 4.350 -0.008 0.000 0.264 149 E C -1.374 175.161 176.600 -0.109 0.000 0.946 149 E CA -1.021 55.454 56.400 0.125 0.000 0.806 149 E CB 0.863 30.589 29.700 0.043 0.000 1.334 149 E HN 0.306 nan 8.360 nan 0.000 0.429 150 L N 0.659 121.631 121.223 -0.418 0.000 2.416 150 L HA 0.389 4.724 4.340 -0.008 0.000 0.262 150 L C -2.195 174.515 176.870 -0.266 0.000 1.093 150 L CA -1.924 52.589 54.840 -0.545 0.000 0.801 150 L CB 0.085 41.660 42.059 -0.805 0.000 1.191 150 L HN 0.278 nan 8.230 nan 0.000 0.459 151 P HA 0.041 nan 4.420 nan 0.000 0.269 151 P C -0.637 176.685 177.300 0.036 0.000 1.217 151 P CA -0.268 62.793 63.100 -0.065 0.000 0.783 151 P CB 0.336 32.023 31.700 -0.022 0.000 0.898 152 T N -1.892 112.693 114.554 0.052 0.000 2.952 152 T HA 0.405 4.750 4.350 -0.008 0.000 0.286 152 T C 1.167 175.915 174.700 0.081 0.000 1.024 152 T CA -0.686 61.446 62.100 0.054 0.000 1.029 152 T CB 1.359 70.247 68.868 0.033 0.000 1.094 152 T HN 0.166 nan 8.240 nan 0.000 0.515 153 R N 1.177 121.712 120.500 0.058 0.000 2.103 153 R HA -0.074 4.261 4.340 -0.008 0.000 0.242 153 R C 2.469 178.808 176.300 0.065 0.000 1.142 153 R CA 2.327 58.460 56.100 0.056 0.000 0.960 153 R CB -1.281 29.036 30.300 0.027 0.000 0.858 153 R HN 0.844 nan 8.270 nan 0.000 0.439 154 A N 0.393 123.246 122.820 0.055 0.000 1.865 154 A HA -0.220 4.095 4.320 -0.008 0.000 0.217 154 A C 2.060 179.685 177.584 0.069 0.000 1.191 154 A CA 1.876 53.947 52.037 0.057 0.000 0.623 154 A CB -0.657 18.370 19.000 0.045 0.000 0.826 154 A HN 0.564 nan 8.150 nan 0.000 0.444 155 E N -0.527 119.715 120.200 0.070 0.000 2.038 155 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 155 E C 2.029 178.694 176.600 0.108 0.000 1.000 155 E CA 1.444 57.891 56.400 0.078 0.000 0.803 155 E CB -0.335 29.403 29.700 0.064 0.000 0.750 155 E HN 0.363 nan 8.360 nan 0.000 0.448 156 V N 1.912 121.907 119.914 0.135 0.000 2.282 156 V HA -0.290 3.825 4.120 -0.008 0.000 0.249 156 V C 2.131 178.312 176.094 0.146 0.000 1.057 156 V CA 1.970 64.367 62.300 0.161 0.000 1.032 156 V CB -0.530 31.391 31.823 0.163 0.000 0.645 156 V HN 0.284 nan 8.190 nan 0.000 0.447 157 E N 0.090 120.362 120.200 0.119 0.000 2.153 157 E HA -0.219 4.126 4.350 -0.008 0.000 0.194 157 E C 2.425 179.102 176.600 0.128 0.000 0.988 157 E CA 1.550 58.023 56.400 0.121 0.000 0.811 157 E CB -0.316 29.447 29.700 0.105 0.000 0.746 157 E HN 0.652 nan 8.360 nan 0.000 0.466 158 S N 0.673 116.439 115.700 0.111 0.000 2.382 158 S HA -0.122 4.343 4.470 -0.008 0.000 0.228 158 S C 2.160 176.828 174.600 0.114 0.000 1.027 158 S CA 1.193 59.450 58.200 0.094 0.000 0.991 158 S CB -0.094 63.149 63.200 0.073 0.000 0.823 158 S HN 0.073 nan 8.310 nan 0.000 0.469 159 V N 1.801 121.808 119.914 0.155 0.000 2.302 159 V HA 0.023 4.138 4.120 -0.008 0.000 0.243 159 V C 2.468 178.810 176.094 0.413 0.000 1.036 159 V CA 1.575 64.002 62.300 0.212 0.000 1.020 159 V CB -0.735 31.206 31.823 0.196 0.000 0.657 159 V HN 0.479 nan 8.190 nan 0.000 0.453 160 L N 0.494 121.958 121.223 0.402 0.000 2.263 160 L HA -0.213 4.122 4.340 -0.008 0.000 0.216 160 L C 2.503 179.619 176.870 0.410 0.000 1.111 160 L CA 1.389 56.478 54.840 0.414 0.000 0.773 160 L CB -0.685 41.510 42.059 0.226 0.000 0.906 160 L HN 0.397 nan 8.230 nan 0.000 0.439 161 A N -0.247 122.765 122.820 0.319 0.000 2.119 161 A HA 0.047 4.362 4.320 -0.008 0.000 0.217 161 A C 1.150 178.928 177.584 0.322 0.000 1.153 161 A CA 0.178 52.387 52.037 0.287 0.000 0.692 161 A CB -0.420 18.671 19.000 0.152 0.000 0.799 161 A HN 0.272 nan 8.150 nan 0.000 0.458 162 I N 1.483 122.250 120.570 0.329 0.000 2.581 162 I HA -0.031 4.134 4.170 -0.008 0.000 0.285 162 I C 1.209 177.427 176.117 0.169 0.000 1.129 162 I CA -0.139 61.284 61.300 0.205 0.000 1.397 162 I CB 1.202 39.308 38.000 0.177 0.000 1.399 162 I HN 0.192 nan 8.210 nan 0.000 0.537 163 S N 4.627 120.223 115.700 -0.174 0.000 2.406 163 S HA 0.031 4.496 4.470 -0.008 0.000 0.228 163 S C 1.020 175.661 174.600 0.069 0.000 1.020 163 S CA 0.311 58.223 58.200 -0.480 0.000 0.965 163 S CB -0.035 62.946 63.200 -0.364 0.000 0.798 163 S HN 0.737 nan 8.310 nan 0.000 0.488 164 A N 1.273 124.197 122.820 0.173 0.000 2.347 164 A HA 0.463 4.779 4.320 -0.008 0.000 0.287 164 A C 0.637 178.433 177.584 0.353 0.000 1.199 164 A CA -0.575 51.616 52.037 0.255 0.000 0.851 164 A CB -0.215 18.867 19.000 0.136 0.000 1.118 164 A HN 0.389 nan 8.150 nan 0.000 0.525 165 Y N 2.436 122.952 120.300 0.360 0.000 2.081 165 Y HA -0.123 4.422 4.550 -0.008 0.000 0.280 165 Y C 0.667 176.578 175.900 0.019 0.000 1.163 165 Y CA 2.632 60.784 58.100 0.086 0.000 1.135 165 Y CB 0.275 38.819 38.460 0.141 0.000 0.970 165 Y HN 0.686 nan 8.280 nan 0.000 0.498 166 D N -1.720 118.753 120.400 0.121 0.000 2.692 166 D HA 0.482 5.117 4.640 -0.008 0.000 0.290 166 D C -1.912 174.474 176.300 0.144 0.000 1.281 166 D CA -0.411 53.618 54.000 0.048 0.000 0.804 166 D CB 1.181 42.036 40.800 0.092 0.000 1.331 166 D HN 0.080 nan 8.370 nan 0.000 0.432 167 L N 0.362 121.564 121.223 -0.035 0.000 2.582 167 L HA 0.455 4.791 4.340 -0.008 0.000 0.257 167 L C -2.475 173.891 176.870 -0.840 0.000 0.974 167 L CA -1.817 52.838 54.840 -0.310 0.000 0.851 167 L CB 2.445 44.417 42.059 -0.146 0.000 1.424 167 L HN 0.184 nan 8.230 nan 0.000 0.412 168 P HA 0.042 nan 4.420 nan 0.000 0.267 168 P C -2.159 174.877 177.300 -0.440 0.000 1.201 168 P CA -0.842 61.666 63.100 -0.987 0.000 0.775 168 P CB -0.192 31.197 31.700 -0.519 0.000 0.854 169 P HA -0.034 nan 4.420 nan 0.000 0.263 169 P C -0.506 176.749 177.300 -0.074 0.000 1.386 169 P CA -0.135 62.863 63.100 -0.170 0.000 0.797 169 P CB -0.683 30.959 31.700 -0.098 0.000 1.381 170 Y N 0.099 120.370 120.300 -0.048 0.000 2.981 170 Y HA -0.302 4.243 4.550 -0.009 0.000 0.204 170 Y C 0.919 176.773 175.900 -0.077 0.000 1.265 170 Y CA 0.513 58.581 58.100 -0.054 0.000 0.941 170 Y CB -2.308 36.136 38.460 -0.027 0.000 1.254 170 Y HN 0.417 nan 8.280 nan 0.000 0.469 171 N N -2.189 116.503 118.700 -0.015 0.000 3.587 171 N HA 0.322 5.057 4.740 -0.008 0.000 0.339 171 N C 0.641 176.051 175.510 -0.167 0.000 1.636 171 N CA -0.332 52.660 53.050 -0.096 0.000 0.788 171 N CB -0.124 38.290 38.487 -0.121 0.000 2.205 171 N HN -0.065 nan 8.380 nan 0.000 0.600 172 S N -2.242 113.283 115.700 -0.293 0.000 2.603 172 S HA 0.195 4.660 4.470 -0.008 0.000 0.229 172 S C 1.114 175.600 174.600 -0.190 0.000 0.972 172 S CA 0.532 58.519 58.200 -0.355 0.000 0.935 172 S CB -0.725 61.984 63.200 -0.819 0.000 0.769 172 S HN 0.811 nan 8.310 nan 0.000 0.536 173 A N 0.569 123.291 122.820 -0.163 0.000 2.343 173 A HA 0.539 4.854 4.320 -0.008 0.000 0.223 173 A C 1.053 178.570 177.584 -0.111 0.000 1.214 173 A CA -0.316 51.648 52.037 -0.123 0.000 0.900 173 A CB -0.067 18.864 19.000 -0.115 0.000 0.942 173 A HN 0.407 nan 8.150 nan 0.000 0.507 174 S N 1.110 116.738 115.700 -0.120 0.000 2.569 174 S HA 0.211 4.676 4.470 -0.008 0.000 0.274 174 S C 0.261 174.815 174.600 -0.076 0.000 1.353 174 S CA 0.012 58.145 58.200 -0.112 0.000 1.023 174 S CB 0.444 63.576 63.200 -0.113 0.000 0.876 174 S HN 0.522 nan 8.310 nan 0.000 0.540 175 E N -0.088 120.094 120.200 -0.029 0.000 2.285 175 E HA 0.706 5.051 4.350 -0.008 0.000 0.254 175 E C 0.441 177.097 176.600 0.094 0.000 1.011 175 E CA -0.156 56.299 56.400 0.092 0.000 0.873 175 E CB 1.471 31.208 29.700 0.062 0.000 1.229 175 E HN 0.902 nan 8.360 nan 0.000 0.422 176 G N 0.028 108.915 108.800 0.146 0.000 2.612 176 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.686 176 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.686 176 G C 0.090 175.044 174.900 0.091 0.000 1.274 176 G CA -0.232 44.916 45.100 0.080 0.000 0.849 176 G HN 0.413 nan 8.290 nan 0.000 0.595 177 F N 1.321 121.184 119.950 -0.144 0.000 2.025 177 F HA -0.115 4.408 4.527 -0.006 0.000 0.297 177 F C 2.801 178.404 175.800 -0.328 0.000 1.132 177 F CA 2.839 60.675 58.000 -0.273 0.000 1.191 177 F CB -0.203 38.432 39.000 -0.608 0.000 0.963 177 F HN 0.641 nan 8.300 nan 0.000 0.481 178 R N 0.751 120.754 120.500 -0.827 0.000 2.143 178 R HA -0.312 4.023 4.340 -0.008 0.000 0.239 178 R C 2.101 178.057 176.300 -0.572 0.000 1.126 178 R CA 2.361 57.945 56.100 -0.859 0.000 0.927 178 R CB -1.549 28.291 30.300 -0.767 0.000 0.860 178 R HN 0.402 nan 8.270 nan 0.000 0.433 179 N N -0.359 118.127 118.700 -0.357 0.000 2.272 179 N HA -0.146 4.590 4.740 -0.008 0.000 0.185 179 N C 1.547 176.863 175.510 -0.323 0.000 1.014 179 N CA 1.533 54.417 53.050 -0.276 0.000 0.870 179 N CB -0.132 38.241 38.487 -0.190 0.000 0.975 179 N HN 0.392 nan 8.380 nan 0.000 0.433 180 H N -1.234 117.651 119.070 -0.309 0.000 2.372 180 H HA 0.067 4.618 4.556 -0.007 0.000 0.301 180 H C 1.613 176.758 175.328 -0.304 0.000 1.065 180 H CA 0.923 56.827 56.048 -0.239 0.000 1.364 180 H CB -0.179 29.487 29.762 -0.160 0.000 1.406 180 H HN 0.103 nan 8.280 nan 0.000 0.521 181 L N 1.209 122.201 121.223 -0.385 0.000 1.994 181 L HA -0.148 4.187 4.340 -0.008 0.000 0.208 181 L C 2.137 178.843 176.870 -0.273 0.000 1.071 181 L CA 1.933 56.547 54.840 -0.377 0.000 0.745 181 L CB -0.863 40.763 42.059 -0.721 0.000 0.892 181 L HN 0.312 nan 8.230 nan 0.000 0.431 182 E N -1.253 118.671 120.200 -0.460 0.000 2.097 182 E HA -0.170 4.175 4.350 -0.008 0.000 0.196 182 E C 1.540 177.834 176.600 -0.509 0.000 1.000 182 E CA 1.609 57.572 56.400 -0.729 0.000 0.804 182 E CB -0.236 28.821 29.700 -1.072 0.000 0.740 182 E HN 0.734 nan 8.360 nan 0.000 0.454 183 G N -1.062 107.474 108.800 -0.440 0.000 2.316 183 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.203 183 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.203 183 G C 0.542 175.200 174.900 -0.404 0.000 0.999 183 G CA 0.081 44.931 45.100 -0.417 0.000 0.649 183 G HN 0.336 nan 8.290 nan 0.000 0.489 184 W N 1.199 122.347 121.300 -0.254 0.000 2.389 184 W HA 0.305 4.955 4.660 -0.016 0.000 0.267 184 W C 1.574 177.950 176.519 -0.239 0.000 1.219 184 W CA 0.941 58.151 57.345 -0.223 0.000 1.189 184 W CB 0.020 29.344 29.460 -0.227 0.000 1.129 184 W HN 0.200 nan 8.180 nan 0.000 0.581 185 R N -0.954 119.445 120.500 -0.168 0.000 2.668 185 R HA 0.523 4.858 4.340 -0.008 0.000 0.272 185 R C 0.254 176.318 176.300 -0.393 0.000 1.019 185 R CA -0.054 55.879 56.100 -0.278 0.000 0.894 185 R CB 1.912 31.992 30.300 -0.366 0.000 1.228 185 R HN -0.020 nan 8.270 nan 0.000 0.460 186 G N 0.121 108.818 108.800 -0.172 0.000 2.615 186 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.218 186 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.218 186 G C 0.685 175.592 174.900 0.012 0.000 1.339 186 G CA -0.262 44.857 45.100 0.032 0.000 0.884 186 G HN 0.894 nan 8.290 nan 0.000 0.559 187 V N -1.967 117.983 119.914 0.060 0.000 2.428 187 V HA -0.068 4.047 4.120 -0.008 0.000 0.255 187 V C 1.164 177.233 176.094 -0.042 0.000 1.080 187 V CA 2.743 65.052 62.300 0.014 0.000 1.083 187 V CB -1.196 30.648 31.823 0.036 0.000 0.665 187 V HN 2.823 nan 8.190 nan 0.000 0.461 188 N N -0.592 118.067 118.700 -0.069 0.000 2.552 188 N HA -0.132 4.603 4.740 -0.008 0.000 0.276 188 N C -0.304 175.100 175.510 -0.177 0.000 1.526 188 N CA 0.947 53.909 53.050 -0.147 0.000 1.048 188 N CB -1.245 37.146 38.487 -0.161 0.000 0.866 188 N HN 0.546 nan 8.380 nan 0.000 0.477 189 L N 2.248 123.360 121.223 -0.185 0.000 2.639 189 L HA 0.133 4.468 4.340 -0.008 0.000 0.183 189 L C 2.226 178.866 176.870 -0.384 0.000 1.308 189 L CA -0.131 54.553 54.840 -0.261 0.000 0.875 189 L CB -1.118 40.916 42.059 -0.043 0.000 1.189 189 L HN 0.674 nan 8.230 nan 0.000 0.523 190 H N 1.505 120.415 119.070 -0.267 0.000 2.265 190 H HA -0.218 4.332 4.556 -0.009 0.000 0.293 190 H C 1.896 177.165 175.328 -0.099 0.000 1.089 190 H CA 2.804 58.786 56.048 -0.111 0.000 1.244 190 H CB -0.034 29.707 29.762 -0.034 0.000 1.355 190 H HN 0.312 nan 8.280 nan 0.000 0.485 191 N N 0.588 119.129 118.700 -0.265 0.000 2.069 191 N HA -0.154 4.581 4.740 -0.008 0.000 0.191 191 N C 2.299 177.643 175.510 -0.277 0.000 1.031 191 N CA 1.412 54.234 53.050 -0.380 0.000 0.852 191 N CB -0.598 37.532 38.487 -0.596 0.000 1.018 191 N HN 0.397 nan 8.380 nan 0.000 0.423 192 R N 0.720 121.043 120.500 -0.296 0.000 2.091 192 R HA -0.079 4.256 4.340 -0.008 0.000 0.238 192 R C 1.709 177.860 176.300 -0.248 0.000 1.136 192 R CA 1.083 57.041 56.100 -0.237 0.000 0.959 192 R CB -0.339 29.809 30.300 -0.252 0.000 0.856 192 R HN 0.013 nan 8.270 nan 0.000 0.437 193 V N 0.681 120.288 119.914 -0.511 0.000 2.287 193 V HA -0.308 3.808 4.120 -0.008 0.000 0.248 193 V C 2.262 178.195 176.094 -0.268 0.000 1.053 193 V CA 2.123 64.020 62.300 -0.672 0.000 1.027 193 V CB -0.785 30.117 31.823 -1.534 0.000 0.646 193 V HN 0.501 nan 8.190 nan 0.000 0.447 194 H N -0.660 118.254 119.070 -0.259 0.000 2.387 194 H HA -0.107 4.442 4.556 -0.011 0.000 0.299 194 H C 2.351 177.679 175.328 0.001 0.000 1.090 194 H CA 1.938 57.958 56.048 -0.045 0.000 1.332 194 H CB -0.005 29.724 29.762 -0.056 0.000 1.386 194 H HN 0.338 nan 8.280 nan 0.000 0.516 195 V N -0.196 119.764 119.914 0.077 0.000 2.453 195 V HA -0.226 3.889 4.120 -0.008 0.000 0.247 195 V C 2.182 178.320 176.094 0.074 0.000 1.048 195 V CA 1.474 63.802 62.300 0.047 0.000 1.049 195 V CB -0.584 31.236 31.823 -0.005 0.000 0.672 195 V HN 0.467 nan 8.190 nan 0.000 0.457 196 W N 0.437 121.679 121.300 -0.096 0.000 2.388 196 W HA -0.143 4.513 4.660 -0.007 0.000 0.294 196 W C 2.179 178.673 176.519 -0.042 0.000 1.212 196 W CA 1.730 59.028 57.345 -0.077 0.000 1.271 196 W CB -0.028 29.370 29.460 -0.104 0.000 1.126 196 W HN 0.053 nan 8.180 nan 0.000 0.535 197 V N 0.886 120.936 119.914 0.227 0.000 2.323 197 V HA 0.064 4.179 4.120 -0.008 0.000 0.244 197 V C 1.710 177.750 176.094 -0.091 0.000 1.041 197 V CA 1.702 64.057 62.300 0.091 0.000 1.025 197 V CB -1.595 30.397 31.823 0.281 0.000 0.656 197 V HN 0.484 nan 8.190 nan 0.000 0.451 198 G N -1.213 107.579 108.800 -0.014 0.000 2.568 198 G HA2 0.267 4.222 3.960 -0.008 0.000 0.222 198 G HA3 0.267 4.222 3.960 -0.008 0.000 0.222 198 G C 0.623 175.534 174.900 0.019 0.000 1.321 198 G CA -0.277 44.803 45.100 -0.032 0.000 0.893 198 G HN 1.664 nan 8.290 nan 0.000 0.569 199 G N -1.352 107.450 108.800 0.005 0.000 2.651 199 G HA2 -0.203 3.753 3.960 -0.008 0.000 0.315 199 G HA3 -0.203 3.753 3.960 -0.008 0.000 0.315 199 G C 1.039 175.971 174.900 0.055 0.000 1.258 199 G CA 1.866 46.986 45.100 0.033 0.000 1.002 199 G HN 1.702 nan 8.290 nan 0.000 0.551 200 Q N -0.665 119.186 119.800 0.085 0.000 2.331 200 Q HA 0.342 4.678 4.340 -0.008 0.000 0.203 200 Q C 2.868 178.957 176.000 0.148 0.000 0.944 200 Q CA 0.987 56.849 55.803 0.098 0.000 0.892 200 Q CB -0.048 28.753 28.738 0.105 0.000 0.983 200 Q HN 0.500 nan 8.270 nan 0.000 0.482 201 M N -0.256 119.455 119.600 0.185 0.000 2.202 201 M HA -0.080 4.395 4.480 -0.008 0.000 0.262 201 M C 1.562 178.059 176.300 0.328 0.000 1.063 201 M CA 1.280 56.747 55.300 0.277 0.000 1.097 201 M CB -0.627 32.115 32.600 0.237 0.000 1.382 201 M HN 0.246 nan 8.290 nan 0.000 0.413 202 A N -0.082 122.855 122.820 0.195 0.000 2.238 202 A HA 0.087 4.402 4.320 -0.008 0.000 0.208 202 A C 1.121 178.770 177.584 0.109 0.000 1.177 202 A CA 0.775 52.900 52.037 0.147 0.000 0.804 202 A CB -0.643 18.404 19.000 0.079 0.000 0.823 202 A HN 0.530 nan 8.150 nan 0.000 0.482 203 T N -5.673 108.955 114.554 0.123 0.000 2.905 203 T HA 0.526 4.871 4.350 -0.008 0.000 0.283 203 T C 1.039 175.804 174.700 0.108 0.000 1.031 203 T CA 0.081 62.233 62.100 0.087 0.000 1.002 203 T CB 1.285 70.190 68.868 0.061 0.000 1.200 203 T HN 0.299 nan 8.240 nan 0.000 0.560 204 G N -0.289 108.557 108.800 0.078 0.000 3.028 204 G HA2 0.307 4.262 3.960 -0.008 0.000 0.205 204 G HA3 0.307 4.262 3.960 -0.008 0.000 0.205 204 G C 0.574 175.548 174.900 0.122 0.000 1.182 204 G CA 0.464 45.617 45.100 0.088 0.000 0.860 204 G HN 1.436 nan 8.290 nan 0.000 0.507 205 V N -2.506 117.475 119.914 0.111 0.000 2.719 205 V HA 0.298 4.413 4.120 -0.008 0.000 0.330 205 V C 1.148 177.277 176.094 0.058 0.000 1.224 205 V CA 0.116 62.467 62.300 0.084 0.000 1.314 205 V CB -0.185 31.676 31.823 0.063 0.000 1.416 205 V HN 0.148 nan 8.190 nan 0.000 0.651 206 S N 1.038 116.771 115.700 0.057 0.000 2.402 206 S HA 0.021 4.486 4.470 -0.008 0.000 0.229 206 S C -0.540 173.990 174.600 -0.117 0.000 1.021 206 S CA 1.400 59.658 58.200 0.096 0.000 0.974 206 S CB -1.400 62.038 63.200 0.396 0.000 0.800 206 S HN 0.619 nan 8.310 nan 0.000 0.484 207 P HA 0.055 nan 4.420 nan 0.000 0.231 207 P C 0.815 178.131 177.300 0.027 0.000 1.158 207 P CA 0.564 63.200 63.100 -0.772 0.000 0.763 207 P CB -0.266 30.796 31.700 -1.065 0.000 0.805 208 N N -0.414 118.371 118.700 0.142 0.000 2.364 208 N HA -0.111 4.624 4.740 -0.008 0.000 0.183 208 N C 0.426 176.248 175.510 0.521 0.000 1.022 208 N CA 1.164 54.417 53.050 0.339 0.000 0.883 208 N CB -0.465 38.141 38.487 0.198 0.000 0.965 208 N HN 0.195 nan 8.380 nan 0.000 0.438 209 D N 0.335 120.949 120.400 0.356 0.000 2.329 209 D HA 0.132 4.767 4.640 -0.008 0.000 0.232 209 D C -1.641 174.825 176.300 0.275 0.000 1.088 209 D CA -2.141 52.038 54.000 0.299 0.000 0.835 209 D CB 1.801 42.750 40.800 0.248 0.000 1.078 209 D HN 0.002 nan 8.370 nan 0.000 0.495 210 P HA -0.180 nan 4.420 nan 0.000 0.218 210 P C 1.561 179.038 177.300 0.296 0.000 1.146 210 P CA 0.423 63.648 63.100 0.207 0.000 0.813 210 P CB 0.443 31.806 31.700 -0.560 0.000 0.778 211 V N -0.760 119.225 119.914 0.118 0.000 2.720 211 V HA -0.222 3.893 4.120 -0.008 0.000 0.256 211 V C 2.188 178.451 176.094 0.281 0.000 1.082 211 V CA 1.315 63.678 62.300 0.105 0.000 1.101 211 V CB -1.474 30.389 31.823 0.066 0.000 0.693 211 V HN -0.079 nan 8.190 nan 0.000 0.479 212 F N 0.312 120.297 119.950 0.057 0.000 2.087 212 F HA -0.251 4.274 4.527 -0.004 0.000 0.299 212 F C 1.710 177.486 175.800 -0.040 0.000 1.100 212 F CA 2.484 60.431 58.000 -0.088 0.000 1.226 212 F CB -0.452 38.231 39.000 -0.528 0.000 0.983 212 F HN 0.347 nan 8.300 nan 0.000 0.479 213 W N -0.108 121.373 121.300 0.301 0.000 2.418 213 W HA -0.036 4.621 4.660 -0.006 0.000 0.292 213 W C 2.006 178.669 176.519 0.239 0.000 1.213 213 W CA 0.328 57.798 57.345 0.208 0.000 1.283 213 W CB -0.914 28.676 29.460 0.216 0.000 1.119 213 W HN 0.009 nan 8.180 nan 0.000 0.542 214 L N -0.390 121.106 121.223 0.456 0.000 2.044 214 L HA -0.203 4.132 4.340 -0.008 0.000 0.205 214 L C 2.604 179.772 176.870 0.496 0.000 1.075 214 L CA 1.984 57.045 54.840 0.368 0.000 0.747 214 L CB -1.631 40.532 42.059 0.174 0.000 0.903 214 L HN 0.071 nan 8.230 nan 0.000 0.435 215 H N -0.248 119.073 119.070 0.418 0.000 2.251 215 H HA -0.205 4.344 4.556 -0.011 0.000 0.294 215 H C 2.197 177.724 175.328 0.332 0.000 1.078 215 H CA 2.143 58.458 56.048 0.445 0.000 1.246 215 H CB -0.510 29.410 29.762 0.263 0.000 1.358 215 H HN 0.407 nan 8.280 nan 0.000 0.488 216 H N -0.455 118.515 119.070 -0.168 0.000 2.518 216 H HA 0.000 4.551 4.556 -0.009 0.000 0.289 216 H C 2.014 177.412 175.328 0.116 0.000 1.051 216 H CA 0.723 56.656 56.048 -0.192 0.000 1.280 216 H CB -0.036 29.518 29.762 -0.347 0.000 1.380 216 H HN 0.546 nan 8.280 nan 0.000 0.566 217 A N 0.464 123.494 122.820 0.351 0.000 2.066 217 A HA -0.170 4.145 4.320 -0.008 0.000 0.218 217 A C 2.004 179.808 177.584 0.368 0.000 1.157 217 A CA 0.758 53.019 52.037 0.373 0.000 0.670 217 A CB -0.460 18.785 19.000 0.407 0.000 0.804 217 A HN 0.388 nan 8.150 nan 0.000 0.453 218 Y N -0.254 120.149 120.300 0.173 0.000 2.347 218 Y HA 0.026 4.571 4.550 -0.010 0.000 0.294 218 Y C 2.236 178.110 175.900 -0.042 0.000 1.117 218 Y CA 1.003 59.063 58.100 -0.067 0.000 1.184 218 Y CB -0.203 38.104 38.460 -0.255 0.000 1.047 218 Y HN 0.044 nan 8.280 nan 0.000 0.546 219 V N 0.556 120.501 119.914 0.050 0.000 2.407 219 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 219 V C 1.983 178.107 176.094 0.050 0.000 1.055 219 V CA 2.331 64.644 62.300 0.022 0.000 1.049 219 V CB -0.595 31.246 31.823 0.030 0.000 0.662 219 V HN 0.383 nan 8.190 nan 0.000 0.455 220 D N 0.033 120.512 120.400 0.132 0.000 2.117 220 D HA -0.220 4.415 4.640 -0.008 0.000 0.198 220 D C 2.213 178.625 176.300 0.187 0.000 0.982 220 D CA 1.435 55.604 54.000 0.283 0.000 0.828 220 D CB -0.140 40.877 40.800 0.362 0.000 0.967 220 D HN 0.386 nan 8.370 nan 0.000 0.464 221 K N -0.247 120.106 120.400 -0.078 0.000 2.148 221 K HA -0.058 4.257 4.320 -0.008 0.000 0.204 221 K C 2.143 178.462 176.600 -0.468 0.000 1.050 221 K CA 0.648 56.564 56.287 -0.619 0.000 0.942 221 K CB -0.062 31.846 32.500 -0.986 0.000 0.724 221 K HN 0.205 nan 8.250 nan 0.000 0.446 222 L N -0.190 120.826 121.223 -0.345 0.000 2.027 222 L HA -0.177 4.158 4.340 -0.008 0.000 0.206 222 L C 2.386 179.399 176.870 0.238 0.000 1.074 222 L CA 1.184 55.931 54.840 -0.155 0.000 0.745 222 L CB -0.622 41.334 42.059 -0.172 0.000 0.898 222 L HN 0.441 nan 8.230 nan 0.000 0.433 223 W N 1.277 122.684 121.300 0.179 0.000 2.342 223 W HA -0.250 4.406 4.660 -0.007 0.000 0.297 223 W C 2.435 179.119 176.519 0.274 0.000 1.213 223 W CA 1.547 59.102 57.345 0.349 0.000 1.251 223 W CB -0.468 29.200 29.460 0.348 0.000 1.136 223 W HN 0.130 nan 8.180 nan 0.000 0.526 224 A N 0.032 122.900 122.820 0.080 0.000 1.930 224 A HA -0.196 4.119 4.320 -0.008 0.000 0.217 224 A C 1.923 179.466 177.584 -0.068 0.000 1.175 224 A CA 1.808 53.776 52.037 -0.115 0.000 0.627 224 A CB -0.764 18.068 19.000 -0.280 0.000 0.815 224 A HN 0.452 nan 8.150 nan 0.000 0.443 225 E N -1.827 118.322 120.200 -0.085 0.000 2.208 225 E HA -0.174 4.171 4.350 -0.008 0.000 0.193 225 E C 1.661 178.229 176.600 -0.055 0.000 0.988 225 E CA 0.970 57.315 56.400 -0.091 0.000 0.828 225 E CB -0.171 29.453 29.700 -0.126 0.000 0.763 225 E HN 0.885 nan 8.360 nan 0.000 0.478 226 W N 1.693 122.879 121.300 -0.190 0.000 2.407 226 W HA -0.148 4.508 4.660 -0.006 0.000 0.305 226 W C 2.028 178.409 176.519 -0.230 0.000 1.196 226 W CA 1.244 58.392 57.345 -0.327 0.000 1.311 226 W CB -0.126 28.875 29.460 -0.765 0.000 1.135 226 W HN -0.045 nan 8.180 nan 0.000 0.514 227 Q N 0.206 120.018 119.800 0.020 0.000 2.112 227 Q HA -0.290 4.045 4.340 -0.008 0.000 0.206 227 Q C 2.395 178.205 176.000 -0.316 0.000 0.987 227 Q CA 2.197 57.888 55.803 -0.187 0.000 0.858 227 Q CB -0.306 28.434 28.738 0.003 0.000 0.905 227 Q HN 0.312 nan 8.270 nan 0.000 0.420 228 R N -0.252 120.108 120.500 -0.232 0.000 2.115 228 R HA -0.033 4.302 4.340 -0.008 0.000 0.226 228 R C 2.163 178.278 176.300 -0.308 0.000 1.100 228 R CA 0.872 56.848 56.100 -0.206 0.000 0.980 228 R CB 0.179 30.401 30.300 -0.129 0.000 0.875 228 R HN 0.120 nan 8.270 nan 0.000 0.445 229 R N -0.764 119.446 120.500 -0.482 0.000 2.090 229 R HA -0.023 4.312 4.340 -0.008 0.000 0.228 229 R C 0.166 175.978 176.300 -0.814 0.000 1.110 229 R CA 0.875 56.573 56.100 -0.670 0.000 0.973 229 R CB 0.080 29.853 30.300 -0.878 0.000 0.869 229 R HN 0.324 nan 8.270 nan 0.000 0.440 230 H N -0.127 118.593 119.070 -0.582 0.000 2.360 230 H HA 0.228 4.779 4.556 -0.009 0.000 0.233 230 H C -1.976 173.071 175.328 -0.468 0.000 1.473 230 H CA -2.531 53.175 56.048 -0.570 0.000 1.352 230 H CB 1.115 30.370 29.762 -0.844 0.000 1.493 230 H HN 0.010 nan 8.280 nan 0.000 0.533 231 P HA -0.135 nan 4.420 nan 0.000 0.218 231 P C 1.244 178.493 177.300 -0.086 0.000 1.149 231 P CA 1.110 64.125 63.100 -0.143 0.000 0.817 231 P CB 0.394 32.029 31.700 -0.108 0.000 0.785 232 D N -1.708 118.653 120.400 -0.065 0.000 2.348 232 D HA -0.002 4.633 4.640 -0.008 0.000 0.216 232 D C 0.336 176.637 176.300 0.001 0.000 0.970 232 D CA 0.588 54.574 54.000 -0.024 0.000 0.889 232 D CB -0.549 40.242 40.800 -0.016 0.000 0.912 232 D HN 0.005 nan 8.370 nan 0.000 0.524 233 S N -0.754 114.930 115.700 -0.028 0.000 2.509 233 S HA 0.764 5.229 4.470 -0.008 0.000 0.297 233 S C -0.423 174.269 174.600 0.153 0.000 1.118 233 S CA -0.336 57.902 58.200 0.065 0.000 1.074 233 S CB 1.747 64.969 63.200 0.036 0.000 1.038 233 S HN 0.501 nan 8.310 nan 0.000 0.498 234 A N 1.895 124.910 122.820 0.326 0.000 2.529 234 A HA 0.668 4.983 4.320 -0.008 0.000 0.296 234 A C -1.528 176.235 177.584 0.299 0.000 1.205 234 A CA -0.741 51.524 52.037 0.379 0.000 0.671 234 A CB 0.121 19.255 19.000 0.222 0.000 1.301 234 A HN 0.726 nan 8.150 nan 0.000 0.450 235 Y N 0.429 120.714 120.300 -0.025 0.000 2.805 235 Y HA 0.300 4.844 4.550 -0.009 0.000 0.337 235 Y C 0.360 176.190 175.900 -0.118 0.000 1.252 235 Y CA 1.974 59.839 58.100 -0.392 0.000 1.515 235 Y CB 0.473 38.772 38.460 -0.269 0.000 1.305 235 Y HN 1.157 nan 8.280 nan 0.000 0.600 236 V N 4.154 123.645 119.914 -0.705 0.000 3.178 236 V HA 0.627 4.742 4.120 -0.008 0.000 0.302 236 V C -2.952 172.774 176.094 -0.614 0.000 1.262 236 V CA -2.431 59.690 62.300 -0.298 0.000 1.030 236 V CB 1.833 33.691 31.823 0.059 0.000 1.074 236 V HN 0.658 nan 8.190 nan 0.000 0.438 237 P HA 0.190 nan 4.420 nan 0.000 0.270 237 P C 0.448 177.735 177.300 -0.023 0.000 1.223 237 P CA 0.543 63.480 63.100 -0.272 0.000 0.785 237 P CB 0.699 32.146 31.700 -0.421 0.000 0.923 238 T N -2.446 112.132 114.554 0.040 0.000 3.251 238 T HA 0.508 4.853 4.350 -0.008 0.000 0.259 238 T C 0.558 175.296 174.700 0.065 0.000 0.998 238 T CA -0.074 62.074 62.100 0.080 0.000 0.905 238 T CB -1.195 67.723 68.868 0.084 0.000 1.067 238 T HN 0.847 nan 8.240 nan 0.000 0.569 239 G N -1.162 107.666 108.800 0.048 0.000 2.764 239 G HA2 0.459 4.414 3.960 -0.008 0.000 0.678 239 G HA3 0.459 4.414 3.960 -0.008 0.000 0.678 239 G C 0.436 175.359 174.900 0.039 0.000 1.341 239 G CA -0.130 44.997 45.100 0.045 0.000 0.836 239 G HN 1.373 nan 8.290 nan 0.000 0.632 240 G N -0.121 108.701 108.800 0.036 0.000 2.241 240 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.244 240 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.244 240 G C 0.760 175.682 174.900 0.036 0.000 0.998 240 G CA 0.935 46.056 45.100 0.036 0.000 0.621 240 G HN 2.111 nan 8.290 nan 0.000 0.519 241 T N 4.598 119.168 114.554 0.027 0.000 2.765 241 T HA 0.446 4.791 4.350 -0.008 0.000 0.284 241 T C -1.894 172.823 174.700 0.028 0.000 0.946 241 T CA 0.057 62.173 62.100 0.028 0.000 1.185 241 T CB 1.409 70.258 68.868 -0.031 0.000 0.887 241 T HN 0.378 nan 8.240 nan 0.000 0.532 242 P HA 0.244 nan 4.420 nan 0.000 0.276 242 P C 0.159 177.478 177.300 0.031 0.000 1.230 242 P CA 0.010 63.129 63.100 0.032 0.000 0.776 242 P CB 0.606 32.323 31.700 0.029 0.000 0.888 243 D N -0.521 119.896 120.400 0.027 0.000 2.792 243 D HA -0.121 4.514 4.640 -0.008 0.000 0.192 243 D C -0.147 176.170 176.300 0.030 0.000 1.007 243 D CA 1.006 55.020 54.000 0.024 0.000 1.020 243 D CB -1.269 39.541 40.800 0.015 0.000 1.089 243 D HN 0.183 nan 8.370 nan 0.000 0.438 244 V N 0.721 120.651 119.914 0.028 0.000 2.715 244 V HA 0.503 4.618 4.120 -0.008 0.000 0.310 244 V C 0.545 176.658 176.094 0.032 0.000 1.054 244 V CA -0.916 61.394 62.300 0.016 0.000 0.928 244 V CB 2.397 34.193 31.823 -0.045 0.000 1.007 244 V HN -0.101 nan 8.190 nan 0.000 0.437 245 V N 3.568 123.527 119.914 0.074 0.000 2.405 245 V HA 0.192 4.307 4.120 -0.008 0.000 0.264 245 V C 0.010 176.204 176.094 0.166 0.000 1.048 245 V CA -0.293 62.083 62.300 0.126 0.000 0.966 245 V CB 0.560 32.490 31.823 0.178 0.000 1.015 245 V HN 0.922 nan 8.190 nan 0.000 0.477 246 D N 2.757 123.230 120.400 0.122 0.000 2.354 246 D HA 0.217 4.853 4.640 -0.008 0.000 0.247 246 D C 1.143 177.561 176.300 0.196 0.000 1.138 246 D CA -0.614 53.477 54.000 0.152 0.000 0.958 246 D CB 0.984 41.828 40.800 0.073 0.000 1.144 246 D HN 0.387 nan 8.370 nan 0.000 0.458 247 L N 1.672 123.049 121.223 0.256 0.000 2.054 247 L HA -0.269 4.066 4.340 -0.008 0.000 0.220 247 L C 0.526 177.394 176.870 -0.003 0.000 1.081 247 L CA 2.070 56.974 54.840 0.107 0.000 0.780 247 L CB -0.512 41.653 42.059 0.177 0.000 0.893 247 L HN 0.431 nan 8.230 nan 0.000 0.438 248 N N -1.063 117.661 118.700 0.040 0.000 2.273 248 N HA 0.134 4.869 4.740 -0.008 0.000 0.231 248 N C -0.653 174.881 175.510 0.039 0.000 1.134 248 N CA -0.200 52.866 53.050 0.028 0.000 0.856 248 N CB 0.318 38.825 38.487 0.033 0.000 1.068 248 N HN 0.518 nan 8.380 nan 0.000 0.510 249 E N 0.664 120.894 120.200 0.050 0.000 2.250 249 E HA 0.176 4.521 4.350 -0.008 0.000 0.269 249 E C -0.001 176.645 176.600 0.076 0.000 1.018 249 E CA -0.567 55.872 56.400 0.065 0.000 0.873 249 E CB 1.242 30.988 29.700 0.076 0.000 1.134 249 E HN 0.090 nan 8.360 nan 0.000 0.403 250 T N -0.412 114.199 114.554 0.095 0.000 2.806 250 T HA 0.500 4.845 4.350 -0.008 0.000 0.290 250 T C 0.145 174.954 174.700 0.181 0.000 0.966 250 T CA -0.792 61.384 62.100 0.127 0.000 1.060 250 T CB 0.351 69.293 68.868 0.123 0.000 0.927 250 T HN 0.305 nan 8.240 nan 0.000 0.485 251 M N 2.512 122.264 119.600 0.254 0.000 2.291 251 M HA 0.434 4.909 4.480 -0.008 0.000 0.324 251 M C 0.435 176.953 176.300 0.363 0.000 1.148 251 M CA -0.798 54.701 55.300 0.332 0.000 1.104 251 M CB 0.907 33.780 32.600 0.455 0.000 1.483 251 M HN 0.469 nan 8.290 nan 0.000 0.467 252 K N 1.849 122.422 120.400 0.288 0.000 2.126 252 K HA 0.269 4.584 4.320 -0.008 0.000 0.257 252 K C -1.741 174.788 176.600 -0.119 0.000 1.007 252 K CA -1.552 54.862 56.287 0.212 0.000 0.928 252 K CB 0.712 33.430 32.500 0.364 0.000 1.013 252 K HN 0.380 nan 8.250 nan 0.000 0.473 253 P HA -0.045 nan 4.420 nan 0.000 0.255 253 P C 0.284 177.463 177.300 -0.201 0.000 1.248 253 P CA 0.475 63.464 63.100 -0.184 0.000 0.807 253 P CB 0.223 31.831 31.700 -0.153 0.000 1.150 254 W N 1.051 122.402 121.300 0.085 0.000 2.443 254 W HA 0.030 4.687 4.660 -0.006 0.000 0.296 254 W C 0.636 177.191 176.519 0.060 0.000 1.202 254 W CA 0.217 57.593 57.345 0.051 0.000 1.312 254 W CB -1.826 27.640 29.460 0.011 0.000 1.120 254 W HN 0.121 nan 8.180 nan 0.000 0.536 255 N N -0.499 118.395 118.700 0.324 0.000 2.741 255 N HA -0.159 4.576 4.740 -0.008 0.000 0.251 255 N C 0.318 175.935 175.510 0.179 0.000 1.112 255 N CA 1.848 55.023 53.050 0.209 0.000 0.750 255 N CB -1.929 36.645 38.487 0.145 0.000 1.119 255 N HN 0.167 nan 8.380 nan 0.000 0.561 256 T N -1.703 112.975 114.554 0.207 0.000 3.080 256 T HA 0.237 4.582 4.350 -0.008 0.000 0.280 256 T C 0.175 174.923 174.700 0.080 0.000 0.926 256 T CA 0.253 62.430 62.100 0.129 0.000 0.883 256 T CB 1.430 70.372 68.868 0.123 0.000 1.194 256 T HN 0.125 nan 8.240 nan 0.000 0.541 257 V N 2.430 122.396 119.914 0.087 0.000 2.604 257 V HA 0.693 4.808 4.120 -0.008 0.000 0.305 257 V C -1.492 174.623 176.094 0.036 0.000 1.043 257 V CA -0.920 61.377 62.300 -0.004 0.000 0.888 257 V CB 1.677 33.384 31.823 -0.194 0.000 0.995 257 V HN 0.213 nan 8.190 nan 0.000 0.429 258 R N 5.470 125.974 120.500 0.007 0.000 2.664 258 R HA 0.488 4.823 4.340 -0.008 0.000 0.286 258 R C -2.088 174.180 176.300 -0.053 0.000 0.967 258 R CA -1.893 54.208 56.100 0.001 0.000 0.933 258 R CB 1.556 31.856 30.300 -0.000 0.000 1.146 258 R HN 0.410 nan 8.270 nan 0.000 0.468 259 P HA -0.247 nan 4.420 nan 0.000 0.218 259 P C 0.751 177.934 177.300 -0.194 0.000 1.146 259 P CA 1.488 64.426 63.100 -0.271 0.000 0.820 259 P CB 0.196 31.413 31.700 -0.805 0.000 0.778 260 A N -0.391 122.346 122.820 -0.139 0.000 2.015 260 A HA -0.160 4.155 4.320 -0.008 0.000 0.219 260 A C 1.804 179.379 177.584 -0.015 0.000 1.163 260 A CA 1.514 53.517 52.037 -0.058 0.000 0.646 260 A CB -0.945 18.038 19.000 -0.030 0.000 0.806 260 A HN 0.130 nan 8.150 nan 0.000 0.448 261 D N -0.455 119.939 120.400 -0.009 0.000 2.347 261 D HA 0.051 4.686 4.640 -0.008 0.000 0.213 261 D C 0.924 177.263 176.300 0.065 0.000 0.985 261 D CA 0.685 54.699 54.000 0.024 0.000 0.879 261 D CB 0.157 40.970 40.800 0.022 0.000 0.919 261 D HN 0.460 nan 8.370 nan 0.000 0.526 262 L N 0.254 121.502 121.223 0.042 0.000 2.959 262 L HA 0.191 4.526 4.340 -0.008 0.000 0.259 262 L C 2.035 178.938 176.870 0.056 0.000 1.185 262 L CA -0.047 54.828 54.840 0.058 0.000 0.998 262 L CB 0.471 42.559 42.059 0.049 0.000 1.337 262 L HN -0.138 nan 8.230 nan 0.000 0.555 263 L N -0.270 120.971 121.223 0.030 0.000 2.056 263 L HA -0.077 4.258 4.340 -0.008 0.000 0.207 263 L C 0.637 177.399 176.870 -0.179 0.000 1.078 263 L CA 1.196 56.004 54.840 -0.054 0.000 0.749 263 L CB -0.154 41.923 42.059 0.030 0.000 0.901 263 L HN 0.330 nan 8.230 nan 0.000 0.433 264 D N -0.470 119.864 120.400 -0.111 0.000 2.443 264 D HA 0.036 4.671 4.640 -0.008 0.000 0.221 264 D C 1.463 177.643 176.300 -0.201 0.000 1.097 264 D CA -0.314 53.574 54.000 -0.187 0.000 0.865 264 D CB 0.591 41.283 40.800 -0.180 0.000 1.034 264 D HN 0.199 nan 8.370 nan 0.000 0.511 265 H N 1.801 120.757 119.070 -0.191 0.000 2.456 265 H HA -0.136 4.415 4.556 -0.008 0.000 0.296 265 H C 1.307 176.394 175.328 -0.402 0.000 1.079 265 H CA 1.588 57.434 56.048 -0.336 0.000 1.322 265 H CB -0.969 28.552 29.762 -0.402 0.000 1.388 265 H HN 0.419 nan 8.280 nan 0.000 0.538 266 T N -1.358 112.676 114.554 -0.867 0.000 2.969 266 T HA 0.011 4.356 4.350 -0.008 0.000 0.271 266 T C 2.104 176.606 174.700 -0.330 0.000 1.127 266 T CA 0.981 62.766 62.100 -0.524 0.000 1.102 266 T CB -0.513 68.076 68.868 -0.465 0.000 0.855 266 T HN 0.529 nan 8.240 nan 0.000 0.536 267 A N -0.111 122.512 122.820 -0.327 0.000 2.067 267 A HA 0.227 4.542 4.320 -0.008 0.000 0.217 267 A C 1.709 178.955 177.584 -0.564 0.000 1.156 267 A CA 0.634 52.403 52.037 -0.447 0.000 0.683 267 A CB -0.478 18.176 19.000 -0.576 0.000 0.808 267 A HN 0.677 nan 8.150 nan 0.000 0.455 268 Y N -2.380 117.756 120.300 -0.273 0.000 2.607 268 Y HA 0.332 4.878 4.550 -0.007 0.000 0.276 268 Y C 0.583 176.448 175.900 -0.058 0.000 1.117 268 Y CA -0.079 57.928 58.100 -0.154 0.000 1.273 268 Y CB 0.096 38.498 38.460 -0.096 0.000 1.282 268 Y HN 0.456 nan 8.280 nan 0.000 0.514 269 Y N -2.441 117.925 120.300 0.109 0.000 2.788 269 Y HA 0.695 5.240 4.550 -0.008 0.000 0.335 269 Y C -0.703 175.185 175.900 -0.021 0.000 1.287 269 Y CA -1.729 56.371 58.100 0.001 0.000 1.068 269 Y CB 0.887 39.315 38.460 -0.052 0.000 1.340 269 Y HN -0.142 nan 8.280 nan 0.000 0.449 270 T N -1.660 112.983 114.554 0.148 0.000 2.864 270 T HA 0.751 5.096 4.350 -0.008 0.000 0.299 270 T C -1.419 173.243 174.700 -0.062 0.000 1.166 270 T CA -0.791 61.356 62.100 0.078 0.000 1.007 270 T CB 1.731 70.664 68.868 0.108 0.000 1.219 270 T HN 0.526 nan 8.240 nan 0.000 0.506 271 F N 1.290 121.393 119.950 0.256 0.000 2.450 271 F HA 0.383 4.904 4.527 -0.009 0.000 0.328 271 F C 1.645 177.554 175.800 0.182 0.000 1.068 271 F CA -0.803 57.332 58.000 0.224 0.000 1.007 271 F CB 0.950 40.034 39.000 0.140 0.000 1.251 271 F HN 0.764 nan 8.300 nan 0.000 0.492 272 D N 0.439 121.076 120.400 0.394 0.000 2.144 272 D HA 0.103 4.738 4.640 -0.008 0.000 0.199 272 D C 0.242 176.667 176.300 0.208 0.000 0.984 272 D CA 1.236 55.377 54.000 0.236 0.000 0.834 272 D CB -0.186 40.722 40.800 0.181 0.000 0.955 272 D HN 0.487 nan 8.370 nan 0.000 0.465 273 A N -1.493 121.474 122.820 0.244 0.000 2.612 273 A HA 0.600 4.915 4.320 -0.008 0.000 0.293 273 A C -0.761 176.883 177.584 0.099 0.000 1.075 273 A CA -0.790 51.336 52.037 0.150 0.000 0.680 273 A CB 0.516 19.580 19.000 0.106 0.000 1.279 273 A HN 0.110 nan 8.150 nan 0.000 0.411 274 L N -0.124 121.121 121.223 0.038 0.000 2.644 274 L HA 0.665 5.001 4.340 -0.008 0.000 0.213 274 L C 0.652 177.488 176.870 -0.056 0.000 1.622 274 L CA -0.303 54.508 54.840 -0.049 0.000 2.969 274 L CB 0.358 42.398 42.059 -0.031 0.000 2.760 274 L HN 0.846 nan 8.230 nan 0.000 0.871 275 E N -1.706 118.468 120.200 -0.044 0.000 2.456 275 E HA 0.227 4.572 4.350 -0.008 0.000 0.276 275 E C -1.090 175.520 176.600 0.017 0.000 0.981 275 E CA -0.778 55.598 56.400 -0.039 0.000 0.814 275 E CB 1.262 30.940 29.700 -0.037 0.000 1.382 275 E HN 0.298 nan 8.360 nan 0.000 0.459 276 H N 0.000 119.048 119.070 -0.037 0.000 2.539 276 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 276 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 276 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 276 H HN 0.000 nan 8.280 nan 0.000 0.496