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 1kif_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 R N 0.951 121.470 120.500 0.030 0.000 2.298 2 R HA 0.697 5.037 4.340 -0.000 0.000 0.310 2 R C -1.205 175.107 176.300 0.020 0.000 1.068 2 R CA -0.353 55.758 56.100 0.017 0.000 0.957 2 R CB 1.026 31.329 30.300 0.005 0.000 1.003 2 R HN 0.389 nan 8.270 nan 0.000 0.454 3 V N 3.585 123.496 119.914 -0.005 0.000 2.789 3 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 3 V C -0.688 175.348 176.094 -0.097 0.000 1.073 3 V CA -0.816 61.469 62.300 -0.024 0.000 0.921 3 V CB 2.420 34.214 31.823 -0.050 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.189 124.031 119.914 -0.121 0.000 2.623 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 4 V C -0.598 175.406 176.094 -0.151 0.000 1.054 4 V CA -0.579 61.587 62.300 -0.222 0.000 0.882 4 V CB 2.242 33.889 31.823 -0.293 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.022 125.840 119.914 -0.161 0.000 2.427 5 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 5 V C -0.159 175.921 176.094 -0.022 0.000 1.034 5 V CA -0.442 61.817 62.300 -0.069 0.000 0.893 5 V CB 1.833 33.613 31.823 -0.071 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.308 124.916 120.570 0.063 0.000 2.354 6 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 6 I C 0.538 176.732 176.117 0.128 0.000 1.007 6 I CA -0.065 61.307 61.300 0.120 0.000 1.167 6 I CB 1.368 39.463 38.000 0.159 0.000 1.320 6 I HN 0.868 nan 8.210 nan 0.000 0.458 7 G N 4.278 113.149 108.800 0.119 0.000 2.521 7 G HA2 0.289 4.249 3.960 -0.000 0.000 0.589 7 G HA3 0.289 4.249 3.960 -0.000 0.000 0.589 7 G C -0.681 174.306 174.900 0.145 0.000 1.501 7 G CA -0.221 44.954 45.100 0.126 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.680 123.592 122.820 0.152 0.000 2.594 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.122 178.829 177.584 0.204 0.000 1.026 8 A CA 1.140 53.330 52.037 0.254 0.000 0.983 8 A CB -0.019 19.255 19.000 0.456 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.328 107.568 108.800 0.159 0.000 2.525 9 G HA2 0.376 4.336 3.960 -0.000 0.000 0.287 9 G HA3 0.376 4.336 3.960 -0.000 0.000 0.287 9 G C 1.105 176.059 174.900 0.090 0.000 1.350 9 G CA 0.390 45.570 45.100 0.133 0.000 1.039 9 G HN 0.518 nan 8.290 nan 0.000 0.513 10 V N -0.060 119.885 119.914 0.052 0.000 2.490 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 10 V C 2.521 178.636 176.094 0.035 0.000 1.061 10 V CA 1.421 63.724 62.300 0.005 0.000 1.064 10 V CB -0.548 31.253 31.823 -0.038 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.946 121.540 120.570 0.040 0.000 2.163 11 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 11 I C 2.735 178.897 176.117 0.074 0.000 1.081 11 I CA 1.773 63.097 61.300 0.039 0.000 1.353 11 I CB -2.152 35.865 38.000 0.030 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.501 110.359 108.800 0.097 0.000 2.433 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G C 1.817 176.760 174.900 0.073 0.000 1.186 12 G CA 0.502 45.656 45.100 0.090 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.484 122.762 121.223 0.092 0.000 2.046 13 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 13 L C 3.354 180.274 176.870 0.083 0.000 1.077 13 L CA 1.645 56.535 54.840 0.084 0.000 0.747 13 L CB -0.687 41.421 42.059 0.081 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.410 114.365 115.700 0.124 0.000 2.383 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 14 S C 1.945 176.628 174.600 0.138 0.000 1.026 14 S CA 1.595 59.954 58.200 0.265 0.000 0.981 14 S CB -0.809 62.703 63.200 0.519 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.779 117.359 114.554 0.044 0.000 2.708 15 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 15 T C 2.249 176.919 174.700 -0.051 0.000 1.037 15 T CA 1.400 63.469 62.100 -0.051 0.000 1.146 15 T CB -0.854 67.986 68.868 -0.047 0.000 0.865 15 T HN 0.622 nan 8.240 nan 0.000 0.435 16 A N 1.264 124.069 122.820 -0.026 0.000 1.883 16 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 16 A C 2.250 179.834 177.584 0.000 0.000 1.186 16 A CA 1.436 53.445 52.037 -0.047 0.000 0.624 16 A CB -0.865 18.096 19.000 -0.067 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.711 121.223 0.040 0.000 2.056 17 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 17 L C 2.582 179.537 176.870 0.141 0.000 1.078 17 L CA 2.137 57.027 54.840 0.083 0.000 0.749 17 L CB -0.892 41.256 42.059 0.148 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.411 118.947 119.300 0.097 0.000 2.413 18 C HA -0.196 4.263 4.460 -0.000 0.000 0.276 18 C C 2.735 177.728 174.990 0.005 0.000 1.236 18 C CA 1.215 60.233 59.018 0.000 0.000 1.735 18 C CB -0.892 26.652 27.740 -0.326 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.463 120.103 120.570 -0.007 0.000 2.202 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 19 I C 2.736 178.940 176.117 0.145 0.000 1.091 19 I CA 1.732 63.057 61.300 0.043 0.000 1.368 19 I CB -0.870 37.020 38.000 -0.183 0.000 1.058 19 I HN 0.536 nan 8.210 nan 0.000 0.410 20 H N 1.294 120.379 119.070 0.025 0.000 2.353 20 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 20 H C 2.013 177.442 175.328 0.168 0.000 1.090 20 H CA 1.995 58.094 56.048 0.084 0.000 1.327 20 H CB 0.061 29.829 29.762 0.010 0.000 1.383 20 H HN 0.400 nan 8.280 nan 0.000 0.508 21 E N 0.307 120.708 120.200 0.336 0.000 2.085 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 21 E C 2.437 179.170 176.600 0.222 0.000 0.994 21 E CA 0.994 57.573 56.400 0.298 0.000 0.801 21 E CB 0.124 29.965 29.700 0.236 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.172 119.325 120.500 -0.006 0.000 2.093 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 22 R C 1.629 177.618 176.300 -0.518 0.000 1.101 22 R CA 1.146 57.046 56.100 -0.334 0.000 0.979 22 R CB 0.028 29.949 30.300 -0.633 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -0.179 120.147 120.300 0.042 0.000 2.458 23 Y HA 0.030 4.580 4.550 -0.000 0.000 0.254 23 Y C 2.319 178.148 175.900 -0.119 0.000 1.120 23 Y CA 0.100 58.197 58.100 -0.006 0.000 1.282 23 Y CB -0.315 38.239 38.460 0.156 0.000 1.109 23 Y HN 0.190 nan 8.280 nan 0.000 0.526 24 H N -0.535 118.462 119.070 -0.122 0.000 2.426 24 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 24 H C 1.843 177.133 175.328 -0.064 0.000 1.107 24 H CA 1.627 57.547 56.048 -0.214 0.000 1.298 24 H CB -0.766 28.732 29.762 -0.440 0.000 1.377 24 H HN 0.366 nan 8.280 nan 0.000 0.519 25 S N 1.093 116.250 115.700 -0.906 0.000 2.345 25 S HA -0.101 4.369 4.470 -0.000 0.000 0.220 25 S C 2.405 176.888 174.600 -0.196 0.000 1.031 25 S CA 1.190 59.057 58.200 -0.555 0.000 0.996 25 S CB -0.943 61.876 63.200 -0.635 0.000 0.882 25 S HN 0.234 nan 8.310 nan 0.000 0.445 26 V N 2.185 122.017 119.914 -0.136 0.000 2.229 26 V HA 0.053 4.172 4.120 -0.000 0.000 0.243 26 V C 1.383 177.485 176.094 0.013 0.000 1.042 26 V CA 1.156 63.446 62.300 -0.018 0.000 1.000 26 V CB -0.800 31.065 31.823 0.069 0.000 0.637 26 V HN 0.435 nan 8.190 nan 0.000 0.446 27 L N 0.818 122.071 121.223 0.049 0.000 2.319 27 L HA 0.120 4.460 4.340 -0.000 0.000 0.280 27 L C 1.403 178.288 176.870 0.024 0.000 1.099 27 L CA 0.138 55.001 54.840 0.039 0.000 0.828 27 L CB 0.970 43.069 42.059 0.066 0.000 1.150 27 L HN 0.357 nan 8.230 nan 0.000 0.442 28 Q N 3.407 123.217 119.800 0.017 0.000 1.965 28 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 28 Q C -1.455 174.563 176.000 0.031 0.000 0.981 28 Q CA 0.767 56.582 55.803 0.020 0.000 0.834 28 Q CB -0.905 27.843 28.738 0.016 0.000 0.900 28 Q HN 0.532 nan 8.270 nan 0.000 0.426 29 P HA 0.179 nan 4.420 nan 0.000 0.287 29 P C -1.334 175.992 177.300 0.043 0.000 1.294 29 P CA 0.108 63.229 63.100 0.035 0.000 0.776 29 P CB 0.751 32.466 31.700 0.026 0.000 0.889 30 L N 3.355 124.609 121.223 0.051 0.000 2.573 30 L HA 0.345 4.684 4.340 -0.000 0.000 0.260 30 L C -1.166 175.742 176.870 0.063 0.000 0.997 30 L CA -0.225 54.651 54.840 0.061 0.000 0.890 30 L CB 1.168 43.255 42.059 0.047 0.000 1.179 30 L HN 0.256 nan 8.230 nan 0.000 0.439 31 D N 4.680 125.113 120.400 0.055 0.000 2.443 31 D HA 0.285 4.925 4.640 -0.000 0.000 0.221 31 D C -0.961 175.353 176.300 0.024 0.000 1.097 31 D CA -0.138 53.891 54.000 0.048 0.000 0.865 31 D CB 1.350 42.176 40.800 0.043 0.000 1.034 31 D HN 0.279 nan 8.370 nan 0.000 0.511 32 V N 4.057 123.988 119.914 0.028 0.000 2.539 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 32 V C 0.354 176.405 176.094 -0.071 0.000 1.045 32 V CA -0.464 61.816 62.300 -0.033 0.000 0.945 32 V CB 1.699 33.509 31.823 -0.021 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.545 122.865 120.400 -0.134 0.000 2.508 33 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 33 K C -1.873 174.580 176.600 -0.246 0.000 0.949 33 K CA -0.767 55.452 56.287 -0.113 0.000 0.834 33 K CB 2.852 35.329 32.500 -0.038 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.717 122.513 119.914 -0.197 0.000 2.531 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 34 V C -1.439 174.820 176.094 0.275 0.000 1.034 34 V CA -0.867 61.353 62.300 -0.132 0.000 0.865 34 V CB 1.029 32.649 31.823 -0.338 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.554 122.958 120.300 0.174 0.000 2.387 35 Y HA 0.880 5.430 4.550 -0.000 0.000 0.336 35 Y C 0.367 176.317 175.900 0.084 0.000 1.067 35 Y CA -1.476 56.738 58.100 0.190 0.000 1.114 35 Y CB 2.057 40.573 38.460 0.095 0.000 1.208 35 Y HN 0.784 nan 8.280 nan 0.000 0.458 36 A N 1.579 124.481 122.820 0.136 0.000 2.577 36 A HA 0.421 4.741 4.320 -0.000 0.000 0.297 36 A C -0.329 177.020 177.584 -0.391 0.000 1.060 36 A CA -0.664 51.247 52.037 -0.209 0.000 0.697 36 A CB 0.882 19.611 19.000 -0.450 0.000 1.281 36 A HN 0.667 nan 8.150 nan 0.000 0.402 37 D N 0.539 120.734 120.400 -0.342 0.000 2.350 37 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 37 D C 0.321 176.395 176.300 -0.377 0.000 1.031 37 D CA 0.483 54.292 54.000 -0.319 0.000 0.861 37 D CB 0.240 40.872 40.800 -0.281 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.394 119.817 120.500 -0.482 0.000 2.548 38 R HA 0.438 4.778 4.340 -0.000 0.000 0.280 38 R C -1.368 174.712 176.300 -0.368 0.000 1.061 38 R CA -0.665 55.247 56.100 -0.313 0.000 0.915 38 R CB 1.328 31.539 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.148 119.892 119.950 0.150 0.000 2.557 39 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 39 F C 1.277 177.170 175.800 0.155 0.000 1.058 39 F CA -0.778 57.302 58.000 0.133 0.000 0.988 39 F CB 1.545 40.596 39.000 0.085 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.752 117.473 114.554 0.278 0.000 2.932 40 T HA 0.112 4.462 4.350 -0.000 0.000 0.312 40 T C -1.554 173.182 174.700 0.060 0.000 1.071 40 T CA -1.077 61.084 62.100 0.101 0.000 1.128 40 T CB 0.559 69.452 68.868 0.041 0.000 0.984 40 T HN 0.393 nan 8.240 nan 0.000 0.549 41 P HA 0.146 nan 4.420 nan 0.000 0.253 41 P C 0.492 177.538 177.300 -0.424 0.000 1.281 41 P CA 0.306 63.208 63.100 -0.331 0.000 0.792 41 P CB -0.225 31.189 31.700 -0.476 0.000 1.193 42 F N 0.429 120.415 119.950 0.058 0.000 2.811 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 42 F C 1.798 177.642 175.800 0.073 0.000 1.151 42 F CA 0.219 58.253 58.000 0.056 0.000 1.412 42 F CB -1.034 37.987 39.000 0.035 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.465 111.201 114.554 0.186 0.000 2.788 43 T HA 0.102 4.452 4.350 -0.000 0.000 0.280 43 T C 1.440 176.248 174.700 0.181 0.000 0.984 43 T CA -0.216 62.007 62.100 0.204 0.000 0.972 43 T CB 1.139 70.105 68.868 0.163 0.000 1.039 43 T HN 0.010 nan 8.240 nan 0.000 0.530 44 T N 0.734 115.422 114.554 0.223 0.000 2.904 44 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 44 T C 2.167 176.893 174.700 0.042 0.000 1.059 44 T CA 1.543 63.717 62.100 0.122 0.000 1.137 44 T CB -0.785 68.143 68.868 0.100 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.318 116.909 114.554 0.061 0.000 2.737 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 45 T C 1.593 176.283 174.700 -0.017 0.000 1.040 45 T CA 1.211 63.324 62.100 0.021 0.000 1.142 45 T CB -0.427 68.467 68.868 0.044 0.000 0.861 45 T HN 0.417 nan 8.240 nan 0.000 0.456 46 D N 0.562 120.948 120.400 -0.024 0.000 2.309 46 D HA -0.033 4.607 4.640 -0.000 0.000 0.212 46 D C 1.860 178.064 176.300 -0.160 0.000 0.968 46 D CA 0.597 54.542 54.000 -0.091 0.000 0.882 46 D CB 0.027 40.759 40.800 -0.114 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.011 120.849 119.914 -0.126 0.000 3.354 47 V HA 0.079 4.199 4.120 -0.000 0.000 0.258 47 V C 1.155 177.178 176.094 -0.118 0.000 1.159 47 V CA 0.125 62.333 62.300 -0.153 0.000 1.125 47 V CB -0.218 31.550 31.823 -0.091 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.410 123.171 122.820 -0.098 0.000 2.561 48 A HA 0.371 4.691 4.320 -0.000 0.000 0.234 48 A C 1.755 179.276 177.584 -0.106 0.000 1.055 48 A CA 0.630 52.608 52.037 -0.098 0.000 0.756 48 A CB 0.176 19.123 19.000 -0.089 0.000 0.986 48 A HN 0.577 nan 8.150 nan 0.000 0.505 49 A N 1.882 124.631 122.820 -0.118 0.000 2.131 49 A HA 0.295 4.614 4.320 -0.000 0.000 0.220 49 A C 2.132 179.634 177.584 -0.136 0.000 1.158 49 A CA 1.811 53.778 52.037 -0.118 0.000 0.665 49 A CB -0.934 17.928 19.000 -0.229 0.000 0.795 49 A HN 2.765 nan 8.150 nan 0.000 0.460 50 G N -2.600 106.115 108.800 -0.142 0.000 2.176 50 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 50 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 50 G C 0.118 174.937 174.900 -0.135 0.000 0.979 50 G CA 0.355 45.380 45.100 -0.125 0.000 0.641 50 G HN 0.916 nan 8.290 nan 0.000 0.530 51 L N 0.026 121.133 121.223 -0.193 0.000 2.395 51 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 51 L C 0.196 176.990 176.870 -0.126 0.000 1.133 51 L CA -1.282 53.435 54.840 -0.206 0.000 0.812 51 L CB 0.679 42.507 42.059 -0.384 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.445 127.615 121.300 -0.217 0.000 2.342 52 W HA 0.524 5.184 4.660 -0.000 0.000 0.310 52 W C -0.673 175.690 176.519 -0.260 0.000 1.128 52 W CA -0.165 57.094 57.345 -0.143 0.000 1.322 52 W CB 0.240 29.694 29.460 -0.009 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.456 126.870 119.800 -0.644 0.000 2.507 53 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 53 Q C -2.728 172.784 176.000 -0.814 0.000 0.911 53 Q CA -1.383 53.940 55.803 -0.800 0.000 1.019 53 Q CB 2.048 30.506 28.738 -0.466 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.052 176.164 177.300 -0.140 0.000 1.299 54 P CA -0.278 62.388 63.100 -0.723 0.000 0.766 54 P CB 0.387 31.579 31.700 -0.848 0.000 1.226 55 Y N -0.916 119.420 120.300 0.060 0.000 2.296 55 Y HA 0.070 4.620 4.550 -0.000 0.000 0.343 55 Y C 2.296 178.487 175.900 0.486 0.000 1.292 55 Y CA -0.149 58.098 58.100 0.244 0.000 1.490 55 Y CB -1.019 37.547 38.460 0.177 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.052 111.861 114.554 0.599 0.000 2.904 56 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 56 T C 0.633 175.559 174.700 0.376 0.000 1.059 56 T CA 0.590 63.010 62.100 0.534 0.000 1.137 56 T CB -0.627 68.498 68.868 0.428 0.000 0.879 56 T HN 0.490 nan 8.240 nan 0.000 0.467 57 S N 0.838 116.734 115.700 0.326 0.000 2.584 57 S HA 0.363 4.833 4.470 -0.000 0.000 0.273 57 S C -0.157 174.591 174.600 0.245 0.000 1.311 57 S CA -0.983 57.348 58.200 0.220 0.000 1.034 57 S CB 1.379 64.656 63.200 0.129 0.000 0.939 57 S HN 0.554 nan 8.310 nan 0.000 0.513 58 E N 1.846 122.096 120.200 0.082 0.000 2.418 58 E HA 0.232 4.582 4.350 -0.000 0.000 0.261 58 E C -2.049 174.421 176.600 -0.216 0.000 1.070 58 E CA -1.532 54.759 56.400 -0.182 0.000 0.931 58 E CB 0.242 29.811 29.700 -0.217 0.000 0.954 58 E HN 0.517 nan 8.360 nan 0.000 0.439 59 P HA 0.124 nan 4.420 nan 0.000 0.278 59 P C -0.326 176.884 177.300 -0.151 0.000 1.258 59 P CA -0.324 62.648 63.100 -0.214 0.000 0.811 59 P CB 1.330 32.865 31.700 -0.276 0.000 1.063 60 S N -0.573 115.085 115.700 -0.070 0.000 2.371 60 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 60 S C 0.931 175.480 174.600 -0.086 0.000 1.029 60 S CA 0.681 58.847 58.200 -0.055 0.000 0.978 60 S CB -0.673 62.522 63.200 -0.008 0.000 0.833 60 S HN 0.638 nan 8.310 nan 0.000 0.466 61 N N 1.189 119.830 118.700 -0.097 0.000 2.455 61 N HA 0.176 4.916 4.740 -0.000 0.000 0.280 61 N C -2.467 172.909 175.510 -0.223 0.000 1.055 61 N CA -1.826 51.139 53.050 -0.142 0.000 0.961 61 N CB 1.605 40.012 38.487 -0.133 0.000 1.121 61 N HN -0.134 nan 8.380 nan 0.000 0.476 62 P HA -0.018 nan 4.420 nan 0.000 0.227 62 P C 0.472 177.568 177.300 -0.339 0.000 1.161 62 P CA 0.873 63.820 63.100 -0.254 0.000 0.788 62 P CB 0.287 31.873 31.700 -0.189 0.000 0.822 63 Q N -0.213 119.304 119.800 -0.471 0.000 2.291 63 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 63 Q C 1.759 177.113 176.000 -1.075 0.000 0.976 63 Q CA 1.019 56.343 55.803 -0.797 0.000 0.875 63 Q CB -0.373 27.744 28.738 -1.036 0.000 0.927 63 Q HN 0.458 nan 8.270 nan 0.000 0.450 64 E N 0.691 120.472 120.200 -0.698 0.000 2.110 64 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 64 E C 1.992 178.529 176.600 -0.105 0.000 0.988 64 E CA 0.965 57.187 56.400 -0.297 0.000 0.804 64 E CB -0.134 29.505 29.700 -0.101 0.000 0.745 64 E HN 0.370 nan 8.360 nan 0.000 0.458 65 A N 1.819 124.553 122.820 -0.143 0.000 1.933 65 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 65 A C 1.884 179.535 177.584 0.111 0.000 1.175 65 A CA 1.415 53.507 52.037 0.091 0.000 0.628 65 A CB -0.387 18.616 19.000 0.005 0.000 0.814 65 A HN 0.137 nan 8.150 nan 0.000 0.444 66 N N -0.734 117.932 118.700 -0.057 0.000 2.106 66 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 66 N C 1.507 177.159 175.510 0.235 0.000 1.029 66 N CA 1.404 54.478 53.050 0.040 0.000 0.848 66 N CB -0.479 37.960 38.487 -0.081 0.000 1.007 66 N HN 0.691 nan 8.380 nan 0.000 0.423 67 W N 2.191 123.571 121.300 0.134 0.000 2.342 67 W HA -0.023 4.637 4.660 -0.000 0.000 0.297 67 W C 1.943 178.591 176.519 0.215 0.000 1.213 67 W CA 0.410 57.843 57.345 0.146 0.000 1.251 67 W CB -1.276 28.261 29.460 0.129 0.000 1.136 67 W HN 0.151 nan 8.180 nan 0.000 0.526 68 N N 0.022 118.995 118.700 0.456 0.000 2.106 68 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 68 N C 1.743 177.621 175.510 0.614 0.000 1.029 68 N CA 1.570 54.900 53.050 0.466 0.000 0.848 68 N CB -0.930 37.735 38.487 0.297 0.000 1.007 68 N HN 0.331 nan 8.380 nan 0.000 0.423 69 Q N 0.848 120.915 119.800 0.446 0.000 2.084 69 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 69 Q C 1.767 177.977 176.000 0.351 0.000 0.978 69 Q CA 1.360 57.377 55.803 0.355 0.000 0.844 69 Q CB 0.050 28.930 28.738 0.237 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.816 119.198 119.800 0.356 0.000 2.170 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 70 Q C 1.990 178.243 176.000 0.422 0.000 0.976 70 Q CA 1.705 57.722 55.803 0.358 0.000 0.858 70 Q CB 0.017 28.966 28.738 0.352 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.727 115.554 114.554 0.455 0.000 2.737 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 71 T C 1.345 176.257 174.700 0.354 0.000 1.038 71 T CA 0.953 63.319 62.100 0.444 0.000 1.144 71 T CB -0.347 68.799 68.868 0.464 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.788 122.810 119.950 0.120 0.000 2.134 72 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 72 F C 2.097 177.782 175.800 -0.192 0.000 1.097 72 F CA 1.107 58.891 58.000 -0.359 0.000 1.264 72 F CB -0.256 38.279 39.000 -0.776 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.645 118.153 118.700 0.164 0.000 2.188 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 73 N C 1.736 177.241 175.510 -0.008 0.000 1.018 73 N CA 1.436 54.529 53.050 0.072 0.000 0.858 73 N CB -1.002 37.571 38.487 0.145 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.793 122.056 120.300 -0.063 0.000 2.181 74 Y HA -0.063 4.486 4.550 -0.000 0.000 0.288 74 Y C 2.081 177.879 175.900 -0.169 0.000 1.146 74 Y CA 1.285 59.292 58.100 -0.154 0.000 1.164 74 Y CB -0.420 37.858 38.460 -0.304 0.000 0.982 74 Y HN -0.058 nan 8.280 nan 0.000 0.515 75 L N -0.428 120.603 121.223 -0.319 0.000 2.005 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 75 L C 2.569 179.174 176.870 -0.440 0.000 1.072 75 L CA 1.312 55.883 54.840 -0.448 0.000 0.744 75 L CB -0.806 40.998 42.059 -0.424 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.121 121.022 121.223 -0.536 0.000 2.129 76 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 76 L C 2.871 179.550 176.870 -0.318 0.000 1.087 76 L CA 1.600 56.175 54.840 -0.442 0.000 0.757 76 L CB -0.503 41.330 42.059 -0.376 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.434 77 S N -1.659 113.835 115.700 -0.342 0.000 2.440 77 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 77 S C 1.505 175.809 174.600 -0.495 0.000 1.010 77 S CA 1.288 59.257 58.200 -0.385 0.000 0.972 77 S CB -0.581 62.364 63.200 -0.425 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.271 119.114 119.070 -0.377 0.000 2.544 78 H HA 0.378 4.934 4.556 -0.000 0.000 0.269 78 H C 0.177 175.343 175.328 -0.270 0.000 0.970 78 H CA -0.032 55.813 56.048 -0.339 0.000 1.219 78 H CB 0.055 29.550 29.762 -0.446 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.443 121.912 120.570 -0.169 0.000 2.581 79 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 79 I C 1.380 177.423 176.117 -0.123 0.000 1.129 79 I CA 1.057 62.265 61.300 -0.153 0.000 1.397 79 I CB 0.042 37.940 38.000 -0.170 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.725 113.467 108.800 -0.098 0.000 2.624 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G C 0.275 175.135 174.900 -0.065 0.000 1.008 80 G CA 0.097 45.151 45.100 -0.078 0.000 0.731 80 G HN 0.708 nan 8.290 nan 0.000 0.478 81 S N 0.888 116.547 115.700 -0.067 0.000 2.632 81 S HA 0.664 5.134 4.470 -0.000 0.000 0.267 81 S C -0.956 173.618 174.600 -0.043 0.000 1.276 81 S CA -0.394 57.779 58.200 -0.044 0.000 0.998 81 S CB 2.215 65.402 63.200 -0.021 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.088 nan 4.420 nan 0.000 0.229 82 P C 0.443 177.727 177.300 -0.027 0.000 1.160 82 P CA 0.676 63.763 63.100 -0.022 0.000 0.777 82 P CB -0.079 31.617 31.700 -0.006 0.000 0.814 83 N N -0.389 118.294 118.700 -0.028 0.000 2.373 83 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 83 N C 1.633 177.052 175.510 -0.152 0.000 1.082 83 N CA 0.584 53.606 53.050 -0.047 0.000 0.885 83 N CB -0.291 38.213 38.487 0.029 0.000 0.977 83 N HN 0.011 nan 8.380 nan 0.000 0.462 84 A N 1.449 124.172 122.820 -0.162 0.000 1.903 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 84 A C 2.318 179.763 177.584 -0.231 0.000 1.191 84 A CA 2.217 54.115 52.037 -0.232 0.000 0.638 84 A CB -0.742 18.153 19.000 -0.175 0.000 0.823 84 A HN 0.312 nan 8.150 nan 0.000 0.451 85 A N -0.590 122.139 122.820 -0.153 0.000 2.014 85 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 85 A C 1.797 179.306 177.584 -0.124 0.000 1.163 85 A CA 1.394 53.353 52.037 -0.129 0.000 0.652 85 A CB -0.474 18.475 19.000 -0.084 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.160 118.470 118.700 -0.116 0.000 2.396 86 N HA -0.027 4.712 4.740 -0.000 0.000 0.180 86 N C 1.391 176.819 175.510 -0.137 0.000 1.028 86 N CA 1.141 54.153 53.050 -0.063 0.000 0.893 86 N CB -0.303 38.197 38.487 0.022 0.000 0.967 86 N HN 0.559 nan 8.380 nan 0.000 0.440 87 M N -1.029 118.336 119.600 -0.392 0.000 2.556 87 M HA 0.174 4.654 4.480 -0.000 0.000 0.245 87 M C 0.881 177.005 176.300 -0.293 0.000 1.128 87 M CA 0.362 55.275 55.300 -0.645 0.000 1.069 87 M CB 0.459 32.417 32.600 -1.070 0.000 1.469 87 M HN 0.177 nan 8.290 nan 0.000 0.494 88 G N 1.370 110.037 108.800 -0.221 0.000 2.159 88 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G C -0.108 174.657 174.900 -0.226 0.000 0.986 88 G CA -0.472 44.526 45.100 -0.169 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.303 122.358 121.223 -0.279 0.000 2.343 89 L HA 0.826 5.165 4.340 -0.000 0.000 0.275 89 L C 0.620 177.375 176.870 -0.192 0.000 1.056 89 L CA 0.132 54.812 54.840 -0.266 0.000 0.804 89 L CB 1.998 43.856 42.059 -0.336 0.000 1.203 89 L HN 0.503 nan 8.230 nan 0.000 0.440 90 T N 0.180 114.635 114.554 -0.165 0.000 3.128 90 T HA 0.330 4.680 4.350 -0.000 0.000 0.363 90 T C -3.009 171.632 174.700 -0.098 0.000 1.610 90 T CA -1.325 60.704 62.100 -0.118 0.000 1.126 90 T CB 1.602 70.422 68.868 -0.080 0.000 1.416 90 T HN 0.119 nan 8.240 nan 0.000 0.480 91 P HA 0.608 nan 4.420 nan 0.000 0.274 91 P C -0.886 176.418 177.300 0.007 0.000 1.231 91 P CA -0.516 62.558 63.100 -0.043 0.000 0.790 91 P CB 0.778 32.456 31.700 -0.036 0.000 0.951 92 V N -0.130 119.820 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 92 V C -0.447 175.718 176.094 0.119 0.000 1.214 92 V CA -0.676 61.684 62.300 0.101 0.000 0.984 92 V CB 2.045 33.993 31.823 0.210 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.639 116.309 115.700 -0.051 0.000 2.621 93 S HA 1.010 5.480 4.470 -0.000 0.000 0.302 93 S C 0.208 174.212 174.600 -0.993 0.000 1.093 93 S CA 0.006 57.982 58.200 -0.374 0.000 1.017 93 S CB 1.938 65.006 63.200 -0.220 0.000 1.077 93 S HN 1.583 nan 8.310 nan 0.000 0.517 94 G N 0.405 108.100 108.800 -1.841 0.000 2.441 94 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 94 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 94 G C -2.448 171.358 174.900 -1.824 0.000 1.393 94 G CA -0.716 43.002 45.100 -2.303 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.180 120.036 120.300 -0.740 0.000 2.420 95 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 95 Y C 0.438 176.302 175.900 -0.059 0.000 1.094 95 Y CA -1.048 56.897 58.100 -0.259 0.000 1.126 95 Y CB 1.987 40.259 38.460 -0.313 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.515 122.315 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 96 N C -1.463 173.865 175.510 -0.303 0.000 0.979 96 N CA -0.312 52.767 53.050 0.047 0.000 0.930 96 N CB 1.340 40.004 38.487 0.295 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.612 123.528 121.223 -0.513 0.000 2.334 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 97 L C -0.677 175.856 176.870 -0.561 0.000 1.036 97 L CA -0.643 53.877 54.840 -0.533 0.000 0.807 97 L CB 0.813 42.331 42.059 -0.901 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.218 119.794 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 98 F C 0.827 176.815 175.800 0.314 0.000 1.096 98 F CA -0.863 57.272 58.000 0.224 0.000 0.953 98 F CB 1.787 40.839 39.000 0.088 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.146 120.901 120.500 0.426 0.000 2.313 99 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 99 R C -0.516 175.873 176.300 0.148 0.000 0.958 99 R CA 0.463 56.683 56.100 0.199 0.000 1.047 99 R CB 0.102 30.444 30.300 0.070 0.000 0.955 99 R HN 0.780 nan 8.270 nan 0.000 0.481 100 E N -1.684 118.616 120.200 0.166 0.000 2.409 100 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 100 E C -1.577 174.910 176.600 -0.188 0.000 1.079 100 E CA -1.025 55.384 56.400 0.015 0.000 0.840 100 E CB 0.643 30.330 29.700 -0.021 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.766 123.346 122.820 -0.400 0.000 2.520 101 A HA 0.482 4.802 4.320 -0.000 0.000 0.235 101 A C -0.207 176.936 177.584 -0.735 0.000 1.065 101 A CA 0.022 51.458 52.037 -1.001 0.000 0.764 101 A CB 0.406 18.987 19.000 -0.699 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.229 122.602 119.914 -0.901 0.000 3.048 102 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 102 V C -2.401 173.601 176.094 -0.154 0.000 1.214 102 V CA -1.090 60.936 62.300 -0.456 0.000 0.984 102 V CB 2.366 33.760 31.823 -0.715 0.000 1.054 102 V HN 0.938 nan 8.190 nan 0.000 0.430 103 P HA 0.254 nan 4.420 nan 0.000 0.272 103 P C -0.976 176.362 177.300 0.063 0.000 1.223 103 P CA -0.293 62.809 63.100 0.005 0.000 0.784 103 P CB 0.456 32.132 31.700 -0.041 0.000 0.923 104 D N 2.563 122.928 120.400 -0.058 0.000 2.443 104 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 104 D C -1.895 174.076 176.300 -0.548 0.000 1.136 104 D CA -0.587 53.179 54.000 -0.391 0.000 0.879 104 D CB -0.708 39.835 40.800 -0.429 0.000 1.195 104 D HN 0.278 nan 8.370 nan 0.000 0.443 105 P HA 0.009 nan 4.420 nan 0.000 0.272 105 P C 0.473 177.230 177.300 -0.904 0.000 1.223 105 P CA -0.289 62.176 63.100 -1.059 0.000 0.784 105 P CB 0.155 30.519 31.700 -2.227 0.000 0.923 106 Y N 0.435 120.401 120.300 -0.557 0.000 2.483 106 Y HA -0.057 4.492 4.550 -0.000 0.000 0.291 106 Y C 1.408 177.155 175.900 -0.256 0.000 1.143 106 Y CA 0.334 58.247 58.100 -0.312 0.000 1.289 106 Y CB -1.086 37.308 38.460 -0.110 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.986 123.864 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 -0.000 0.000 0.287 107 W C 1.243 177.491 176.519 -0.451 0.000 1.288 107 W CA 0.161 57.181 57.345 -0.542 0.000 1.725 107 W CB -0.464 28.661 29.460 -0.559 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.232 121.154 120.400 -0.798 0.000 2.144 108 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 108 K C 0.960 177.324 176.600 -0.393 0.000 1.047 108 K CA 2.292 57.978 56.287 -1.000 0.000 0.927 108 K CB -0.605 31.007 32.500 -1.479 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.095 120.336 120.400 -0.265 0.000 2.349 109 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 109 D C 1.703 177.927 176.300 -0.127 0.000 1.016 109 D CA 0.700 54.615 54.000 -0.141 0.000 0.870 109 D CB 0.121 40.857 40.800 -0.108 0.000 0.917 109 D HN 0.405 nan 8.370 nan 0.000 0.524 110 M N 0.385 119.897 119.600 -0.146 0.000 2.325 110 M HA 0.005 4.484 4.480 -0.000 0.000 0.265 110 M C 1.320 177.190 176.300 -0.718 0.000 1.094 110 M CA 0.418 55.527 55.300 -0.319 0.000 1.161 110 M CB 0.069 32.546 32.600 -0.204 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.212 119.832 119.914 -0.491 0.000 3.385 111 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 111 V C 0.018 176.025 176.094 -0.145 0.000 1.082 111 V CA -1.014 60.997 62.300 -0.481 0.000 1.085 111 V CB 0.383 32.198 31.823 -0.014 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.641 122.877 121.223 0.020 0.000 2.307 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 112 L C 1.326 178.280 176.870 0.140 0.000 1.051 112 L CA 0.054 54.950 54.840 0.092 0.000 0.804 112 L CB 1.018 43.154 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.355 111.236 108.800 0.136 0.000 2.225 113 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G C 0.027 175.053 174.900 0.210 0.000 1.024 113 G CA -0.008 45.190 45.100 0.164 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.480 121.473 119.950 0.071 0.000 2.602 114 F HA 0.495 5.022 4.527 -0.000 0.000 0.367 114 F C 1.009 176.842 175.800 0.055 0.000 1.126 114 F CA 0.735 58.769 58.000 0.057 0.000 1.321 114 F CB 0.501 39.464 39.000 -0.062 0.000 1.094 114 F HN 0.692 nan 8.300 nan 0.000 0.594 115 R N 3.628 123.707 120.500 -0.701 0.000 2.753 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 115 R C -1.992 174.070 176.300 -0.397 0.000 1.034 115 R CA -1.306 54.588 56.100 -0.343 0.000 0.869 115 R CB 0.884 31.133 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.795 122.104 120.400 -0.151 0.000 2.218 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 116 K C -0.057 176.525 176.600 -0.030 0.000 1.022 116 K CA -0.620 55.630 56.287 -0.060 0.000 0.946 116 K CB 0.910 33.398 32.500 -0.020 0.000 1.000 116 K HN 0.315 nan 8.250 nan 0.000 0.468 117 L N 2.053 123.274 121.223 -0.004 0.000 2.467 117 L HA 0.059 4.399 4.340 -0.000 0.000 0.270 117 L C 1.125 178.013 176.870 0.030 0.000 1.205 117 L CA -0.054 54.822 54.840 0.061 0.000 0.828 117 L CB 0.244 42.386 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.559 113.020 114.554 0.041 0.000 2.897 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 118 T C -2.022 172.708 174.700 0.050 0.000 0.981 118 T CA -1.850 60.269 62.100 0.032 0.000 0.973 118 T CB 1.604 70.480 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.439 178.757 177.300 0.031 0.000 1.150 119 P CA 0.893 64.021 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.108 120.400 120.500 0.013 0.000 2.115 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 120 R C 2.135 178.426 176.300 -0.016 0.000 1.111 120 R CA 1.089 57.185 56.100 -0.008 0.000 0.976 120 R CB -0.631 29.659 30.300 -0.016 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.034 121.246 120.200 0.021 0.000 2.047 121 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 121 E C 1.991 178.634 176.600 0.072 0.000 0.987 121 E CA 0.965 57.395 56.400 0.049 0.000 0.799 121 E CB -0.103 29.682 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.433 122.736 121.223 0.133 0.000 2.187 122 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 122 L C 1.584 178.515 176.870 0.102 0.000 1.100 122 L CA 0.671 55.634 54.840 0.205 0.000 0.765 122 L CB -0.363 41.800 42.059 0.174 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.180 120.222 120.400 0.004 0.000 2.350 123 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 123 D C 2.079 178.287 176.300 -0.153 0.000 0.968 123 D CA 1.064 55.039 54.000 -0.042 0.000 0.894 123 D CB -0.015 40.758 40.800 -0.044 0.000 0.909 123 D HN 0.413 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.580 119.600 -0.346 0.000 2.595 124 M HA 0.044 4.524 4.480 -0.000 0.000 0.248 124 M C -0.293 175.502 176.300 -0.842 0.000 1.119 124 M CA 0.577 55.474 55.300 -0.672 0.000 1.079 124 M CB 0.307 32.276 32.600 -1.053 0.000 1.472 124 M HN -0.162 nan 8.290 nan 0.000 0.501 125 F N -1.105 118.829 119.950 -0.027 0.000 2.931 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.375 125 F C -2.086 173.782 175.800 0.114 0.000 1.243 125 F CA -2.340 55.684 58.000 0.041 0.000 1.206 125 F CB 0.142 39.155 39.000 0.022 0.000 1.643 125 F HN -0.170 nan 8.300 nan 0.000 0.593 126 P HA -0.158 nan 4.420 nan 0.000 0.216 126 P C 0.971 178.315 177.300 0.074 0.000 1.150 126 P CA 1.511 64.675 63.100 0.107 0.000 0.843 126 P CB 0.389 32.117 31.700 0.047 0.000 0.787 127 D N -2.362 118.065 120.400 0.045 0.000 2.269 127 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 127 D C 0.628 176.664 176.300 -0.440 0.000 0.963 127 D CA 0.790 54.645 54.000 -0.242 0.000 0.864 127 D CB -0.415 40.141 40.800 -0.407 0.000 0.936 127 D HN 0.253 nan 8.370 nan 0.000 0.505 128 Y N -0.062 120.290 120.300 0.087 0.000 2.334 128 Y HA 0.370 4.920 4.550 -0.000 0.000 0.325 128 Y C 1.780 177.749 175.900 0.114 0.000 1.308 128 Y CA -0.326 57.827 58.100 0.089 0.000 1.389 128 Y CB 0.913 39.400 38.460 0.045 0.000 1.328 128 Y HN -0.349 nan 8.280 nan 0.000 0.532 129 R N -0.471 120.202 120.500 0.288 0.000 2.551 129 R HA 0.146 4.485 4.340 -0.000 0.000 0.316 129 R C -1.376 175.106 176.300 0.302 0.000 0.934 129 R CA -0.177 56.062 56.100 0.231 0.000 1.117 129 R CB 0.813 31.206 30.300 0.156 0.000 1.626 129 R HN 0.661 nan 8.270 nan 0.000 0.513 130 Y N -0.298 120.113 120.300 0.185 0.000 2.571 130 Y HA 0.620 5.169 4.550 -0.000 0.000 0.341 130 Y C -0.735 175.277 175.900 0.187 0.000 1.076 130 Y CA -0.506 57.682 58.100 0.147 0.000 1.029 130 Y CB 2.347 40.855 38.460 0.081 0.000 1.308 130 Y HN 0.047 nan 8.280 nan 0.000 0.461 131 G N 1.404 109.920 108.800 -0.473 0.000 2.430 131 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 131 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 131 G C -2.434 172.326 174.900 -0.234 0.000 1.330 131 G CA -0.844 44.110 45.100 -0.244 0.000 0.813 131 G HN 0.528 nan 8.290 nan 0.000 0.487 132 W N -1.379 119.943 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 -0.000 0.000 0.344 132 W C -1.379 175.127 176.519 -0.022 0.000 1.201 132 W CA -1.580 55.681 57.345 -0.142 0.000 1.119 132 W CB 1.618 30.997 29.460 -0.135 0.000 1.478 132 W HN 0.536 nan 8.180 nan 0.000 0.586 133 F N 2.097 121.999 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 133 F C -1.048 174.657 175.800 -0.158 0.000 1.103 133 F CA -0.667 57.227 58.000 -0.177 0.000 0.954 133 F CB 1.429 40.297 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.574 118.926 118.700 -0.579 0.000 3.322 134 N HA 0.485 5.225 4.740 -0.000 0.000 0.233 134 N C -1.852 173.520 175.510 -0.229 0.000 1.399 134 N CA -0.894 52.107 53.050 -0.082 0.000 0.894 134 N CB 1.841 40.484 38.487 0.260 0.000 1.440 134 N HN 0.564 nan 8.380 nan 0.000 0.503 135 T N -1.838 112.729 114.554 0.021 0.000 2.925 135 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 135 T C -0.370 174.439 174.700 0.182 0.000 1.021 135 T CA -0.159 61.966 62.100 0.041 0.000 1.042 135 T CB 1.583 70.489 68.868 0.063 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.569 117.405 115.700 0.228 0.000 3.341 136 S HA 0.803 5.273 4.470 -0.000 0.000 0.326 136 S C -1.827 172.851 174.600 0.130 0.000 1.178 136 S CA -0.876 57.484 58.200 0.266 0.000 1.002 136 S CB 0.474 63.828 63.200 0.256 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.303 122.570 121.223 0.074 0.000 2.393 137 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 137 L C -1.108 175.741 176.870 -0.034 0.000 1.002 137 L CA -0.696 54.106 54.840 -0.063 0.000 0.818 137 L CB 1.946 43.855 42.059 -0.251 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.422 122.945 120.570 -0.079 0.000 2.437 138 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 138 I C -1.085 174.948 176.117 -0.141 0.000 0.984 138 I CA -0.629 60.617 61.300 -0.090 0.000 1.214 138 I CB 2.068 40.022 38.000 -0.076 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.526 127.662 121.223 -0.145 0.000 2.529 139 L HA 0.356 4.696 4.340 -0.000 0.000 0.260 139 L C -0.574 176.200 176.870 -0.160 0.000 0.997 139 L CA -0.156 54.549 54.840 -0.225 0.000 0.885 139 L CB 1.171 43.070 42.059 -0.267 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.727 122.850 120.200 -0.127 0.000 2.299 140 E HA 0.189 4.539 4.350 -0.000 0.000 0.272 140 E C 0.938 177.523 176.600 -0.026 0.000 1.043 140 E CA 0.510 56.863 56.400 -0.079 0.000 0.895 140 E CB 1.173 30.831 29.700 -0.070 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.077 112.861 108.800 -0.026 0.000 2.476 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G C 1.546 176.466 174.900 0.033 0.000 1.164 141 G CA 0.366 45.480 45.100 0.023 0.000 0.768 141 G HN 0.365 nan 8.290 nan 0.000 0.560 142 R N 0.838 121.325 120.500 -0.022 0.000 2.073 142 R HA -0.005 4.334 4.340 -0.000 0.000 0.234 142 R C 2.465 178.773 176.300 0.013 0.000 1.134 142 R CA 1.784 57.868 56.100 -0.027 0.000 0.952 142 R CB -0.647 29.606 30.300 -0.078 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.912 119.502 120.400 0.022 0.000 2.057 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.110 178.798 176.600 0.147 0.000 1.049 143 K CA 1.389 57.706 56.287 0.051 0.000 0.931 143 K CB -0.313 32.193 32.500 0.009 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.524 121.813 120.300 -0.019 0.000 2.224 144 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 144 Y C 1.648 177.622 175.900 0.123 0.000 1.146 144 Y CA 1.220 59.336 58.100 0.025 0.000 1.182 144 Y CB -0.218 38.206 38.460 -0.060 0.000 0.983 144 Y HN 0.007 nan 8.280 nan 0.000 0.524 145 L N -0.339 120.917 121.223 0.056 0.000 2.046 145 L HA -0.267 4.072 4.340 -0.000 0.000 0.208 145 L C 2.421 179.279 176.870 -0.020 0.000 1.077 145 L CA 1.636 56.458 54.840 -0.030 0.000 0.747 145 L CB -0.621 41.446 42.059 0.014 0.000 0.896 145 L HN 0.272 nan 8.230 nan 0.000 0.432 146 Q N -1.253 118.559 119.800 0.020 0.000 2.119 146 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 146 Q C 2.005 178.014 176.000 0.015 0.000 0.972 146 Q CA 1.796 57.591 55.803 -0.014 0.000 0.847 146 Q CB -0.312 28.428 28.738 0.002 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.704 122.945 121.300 -0.098 0.000 2.355 147 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 147 W C 1.657 178.102 176.519 -0.123 0.000 1.206 147 W CA 1.168 58.461 57.345 -0.086 0.000 1.284 147 W CB -0.207 29.239 29.460 -0.023 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.077 121.131 121.223 -0.026 0.000 2.079 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 148 L C 2.413 179.147 176.870 -0.226 0.000 1.081 148 L CA 1.829 56.533 54.840 -0.226 0.000 0.752 148 L CB -1.336 40.626 42.059 -0.161 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.657 113.788 114.554 -0.181 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.725 176.249 174.700 -0.293 0.000 1.039 149 T CA 1.497 63.449 62.100 -0.247 0.000 1.142 149 T CB -0.158 68.485 68.868 -0.375 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.475 120.487 120.200 -0.313 0.000 2.072 150 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 150 E C 2.599 178.998 176.600 -0.335 0.000 0.985 150 E CA 0.712 56.930 56.400 -0.304 0.000 0.801 150 E CB -0.069 29.457 29.700 -0.290 0.000 0.750 150 E HN 0.119 nan 8.360 nan 0.000 0.452 151 R N 0.836 121.040 120.500 -0.493 0.000 2.083 151 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 151 R C 2.293 178.415 176.300 -0.296 0.000 1.137 151 R CA 1.068 56.884 56.100 -0.474 0.000 0.951 151 R CB -0.780 29.101 30.300 -0.698 0.000 0.851 151 R HN 0.193 nan 8.270 nan 0.000 0.434 152 L N -0.593 120.507 121.223 -0.205 0.000 2.017 152 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 152 L C 2.157 178.993 176.870 -0.057 0.000 1.073 152 L CA 1.722 56.500 54.840 -0.105 0.000 0.745 152 L CB -0.736 41.403 42.059 0.132 0.000 0.894 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 T N -0.249 114.301 114.554 -0.006 0.000 2.720 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 153 T C 1.654 176.303 174.700 -0.086 0.000 1.037 153 T CA 1.797 63.887 62.100 -0.016 0.000 1.144 153 T CB -0.243 68.550 68.868 -0.124 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.051 121.169 120.200 -0.136 0.000 2.274 154 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 154 E C 1.897 178.418 176.600 -0.132 0.000 0.996 154 E CA 0.636 56.961 56.400 -0.126 0.000 0.840 154 E CB -0.169 29.450 29.700 -0.135 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.224 120.604 120.500 -0.200 0.000 2.313 155 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 155 R C 0.951 177.151 176.300 -0.167 0.000 0.958 155 R CA 0.541 56.480 56.100 -0.268 0.000 1.047 155 R CB 0.353 30.276 30.300 -0.630 0.000 0.955 155 R HN 0.451 nan 8.270 nan 0.000 0.481 156 G N 0.758 109.498 108.800 -0.101 0.000 2.176 156 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G C 0.297 175.179 174.900 -0.030 0.000 0.979 156 G CA 0.006 45.086 45.100 -0.032 0.000 0.641 156 G HN 0.151 nan 8.290 nan 0.000 0.530 157 V N 1.254 121.116 119.914 -0.088 0.000 2.740 157 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 157 V C 0.861 176.880 176.094 -0.126 0.000 1.054 157 V CA 0.416 62.639 62.300 -0.129 0.000 1.106 157 V CB 1.264 32.943 31.823 -0.240 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.965 124.262 120.400 -0.172 0.000 2.138 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 158 K C -1.231 175.122 176.600 -0.412 0.000 0.965 158 K CA -0.360 55.817 56.287 -0.182 0.000 0.868 158 K CB 1.506 33.954 32.500 -0.085 0.000 1.083 158 K HN 0.386 nan 8.250 nan 0.000 0.443 159 F N 1.863 121.542 119.950 -0.452 0.000 2.458 159 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 159 F C -0.313 175.131 175.800 -0.592 0.000 1.082 159 F CA -0.637 57.162 58.000 -0.335 0.000 0.995 159 F CB 0.895 39.659 39.000 -0.393 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.444 122.690 119.950 0.494 0.000 2.588 160 F HA 0.390 4.917 4.527 -0.000 0.000 0.314 160 F C -0.958 175.119 175.800 0.461 0.000 1.134 160 F CA -0.908 57.318 58.000 0.377 0.000 0.961 160 F CB 1.578 40.739 39.000 0.269 0.000 1.239 160 F HN 0.142 nan 8.300 nan 0.000 0.448 161 L N 4.825 126.366 121.223 0.531 0.000 2.283 161 L HA 0.599 4.939 4.340 -0.000 0.000 0.287 161 L C -0.540 176.400 176.870 0.117 0.000 1.073 161 L CA 0.213 55.270 54.840 0.361 0.000 0.822 161 L CB -0.082 42.169 42.059 0.319 0.000 1.186 161 L HN 0.659 nan 8.230 nan 0.000 0.436 162 R N 3.700 124.199 120.500 -0.003 0.000 2.594 162 R HA 0.313 4.653 4.340 -0.000 0.000 0.265 162 R C -1.312 174.906 176.300 -0.138 0.000 1.070 162 R CA -0.949 55.078 56.100 -0.123 0.000 0.909 162 R CB 1.838 31.952 30.300 -0.309 0.000 1.243 162 R HN 0.474 nan 8.270 nan 0.000 0.455 163 K N 2.642 122.952 120.400 -0.150 0.000 2.253 163 K HA 0.301 4.621 4.320 -0.000 0.000 0.277 163 K C -0.739 175.779 176.600 -0.136 0.000 1.053 163 K CA -0.417 55.781 56.287 -0.149 0.000 0.892 163 K CB 1.237 33.644 32.500 -0.156 0.000 1.102 163 K HN 0.250 nan 8.250 nan 0.000 0.469 164 V N 5.027 124.877 119.914 -0.106 0.000 2.488 164 V HA 0.039 4.159 4.120 -0.000 0.000 0.277 164 V C 0.887 176.904 176.094 -0.129 0.000 1.046 164 V CA -0.095 62.149 62.300 -0.095 0.000 0.986 164 V CB 1.356 33.164 31.823 -0.025 0.000 0.989 164 V HN 0.878 nan 8.190 nan 0.000 0.475 165 E N 2.548 122.668 120.200 -0.132 0.000 2.340 165 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 165 E C 0.582 177.080 176.600 -0.170 0.000 0.996 165 E CA 0.572 56.890 56.400 -0.137 0.000 0.869 165 E CB 0.634 30.266 29.700 -0.113 0.000 0.835 165 E HN 0.802 nan 8.360 nan 0.000 0.493 166 S N -1.357 114.225 115.700 -0.196 0.000 2.595 166 S HA 0.281 4.751 4.470 -0.000 0.000 0.270 166 S C 0.039 174.501 174.600 -0.231 0.000 1.145 166 S CA -0.748 57.299 58.200 -0.255 0.000 0.825 166 S CB -0.130 62.987 63.200 -0.138 0.000 1.107 166 S HN -0.116 nan 8.310 nan 0.000 0.461 167 F N 1.135 121.077 119.950 -0.013 0.000 2.293 167 F HA 0.146 4.673 4.527 -0.000 0.000 0.300 167 F C 2.584 178.215 175.800 -0.281 0.000 1.086 167 F CA 1.311 59.288 58.000 -0.038 0.000 1.375 167 F CB -0.452 38.613 39.000 0.108 0.000 1.045 167 F HN 0.907 nan 8.300 nan 0.000 0.516 168 E N 0.827 120.825 120.200 -0.337 0.000 2.049 168 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 168 E C 2.257 178.588 176.600 -0.449 0.000 1.007 168 E CA 1.667 57.508 56.400 -0.932 0.000 0.809 168 E CB -0.256 29.063 29.700 -0.635 0.000 0.749 168 E HN 0.552 nan 8.360 nan 0.000 0.450 169 E N -0.139 119.919 120.200 -0.237 0.000 2.097 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 169 E C 2.040 178.581 176.600 -0.097 0.000 1.000 169 E CA 1.718 58.031 56.400 -0.144 0.000 0.804 169 E CB 0.089 29.722 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.886 120.768 119.914 -0.054 0.000 2.453 170 V HA -0.146 3.973 4.120 -0.000 0.000 0.247 170 V C 2.429 178.518 176.094 -0.008 0.000 1.048 170 V CA 1.459 63.776 62.300 0.028 0.000 1.049 170 V CB -0.529 31.364 31.823 0.118 0.000 0.672 170 V HN 0.423 nan 8.190 nan 0.000 0.457 171 A N 0.350 123.125 122.820 -0.076 0.000 1.898 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 171 A C 2.370 179.923 177.584 -0.052 0.000 1.181 171 A CA 1.556 53.561 52.037 -0.055 0.000 0.620 171 A CB -0.469 18.469 19.000 -0.103 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.757 119.680 120.500 -0.105 0.000 2.152 172 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 172 R C 1.901 178.181 176.300 -0.035 0.000 1.117 172 R CA 0.899 56.960 56.100 -0.064 0.000 0.981 172 R CB -0.484 29.765 30.300 -0.085 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.404 108.379 108.800 -0.029 0.000 3.061 173 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 173 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 173 G C 0.813 175.711 174.900 -0.003 0.000 1.175 173 G CA 0.368 45.461 45.100 -0.012 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.371 107.428 108.800 -0.001 0.000 2.143 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.249 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.249 174 G C 0.516 175.420 174.900 0.007 0.000 0.981 174 G CA 0.190 45.293 45.100 0.005 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.119 122.943 122.820 0.007 0.000 2.454 175 A HA 0.554 4.874 4.320 -0.000 0.000 0.260 175 A C 1.206 178.801 177.584 0.018 0.000 1.106 175 A CA 0.694 52.733 52.037 0.004 0.000 0.780 175 A CB 0.340 19.340 19.000 -0.000 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.110 121.520 120.400 0.017 0.000 2.162 176 D HA 0.070 4.710 4.640 -0.000 0.000 0.203 176 D C 0.320 176.634 176.300 0.022 0.000 0.967 176 D CA 1.411 55.422 54.000 0.018 0.000 0.840 176 D CB 0.110 40.917 40.800 0.012 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.652 120.588 119.914 0.037 0.000 2.971 177 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 177 V C -0.615 175.489 176.094 0.017 0.000 1.130 177 V CA -0.812 61.515 62.300 0.044 0.000 0.964 177 V CB 3.169 35.076 31.823 0.141 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 3.999 124.564 120.570 -0.008 0.000 2.569 178 I HA 0.511 4.680 4.170 -0.000 0.000 0.290 178 I C -1.057 175.035 176.117 -0.041 0.000 1.088 178 I CA -0.430 60.860 61.300 -0.015 0.000 1.047 178 I CB 2.272 40.276 38.000 0.007 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.870 125.430 120.570 -0.016 0.000 2.330 179 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 179 I C -0.202 175.959 176.117 0.074 0.000 1.001 179 I CA -0.511 60.786 61.300 -0.004 0.000 1.193 179 I CB 1.267 39.251 38.000 -0.028 0.000 1.345 179 I HN 0.491 nan 8.210 nan 0.000 0.461 180 N N 6.130 124.899 118.700 0.115 0.000 2.406 180 N HA 0.240 4.980 4.740 -0.000 0.000 0.251 180 N C -0.794 174.903 175.510 0.312 0.000 1.069 180 N CA -0.259 52.957 53.050 0.277 0.000 0.947 180 N CB 0.685 39.428 38.487 0.427 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.593 122.046 119.300 0.255 0.000 2.955 181 C HA 0.187 4.647 4.460 -0.000 0.000 0.229 181 C C 1.587 176.726 174.990 0.248 0.000 1.842 181 C CA -0.518 58.657 59.018 0.262 0.000 1.539 181 C CB -1.314 26.538 27.740 0.187 0.000 2.869 181 C HN 0.827 nan 8.230 nan 0.000 0.503 182 T N -1.801 112.896 114.554 0.238 0.000 3.160 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 182 T C 1.379 176.261 174.700 0.303 0.000 1.147 182 T CA 0.918 63.162 62.100 0.241 0.000 1.064 182 T CB 0.056 69.028 68.868 0.175 0.000 0.949 182 T HN 1.049 nan 8.240 nan 0.000 0.526 183 G N 1.846 110.791 108.800 0.242 0.000 2.581 183 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G C 0.955 175.838 174.900 -0.028 0.000 1.277 183 G CA 1.371 46.567 45.100 0.160 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.135 116.601 119.914 -0.297 0.000 2.660 184 V HA -0.116 4.004 4.120 -0.000 0.000 0.257 184 V C 2.098 178.020 176.094 -0.287 0.000 1.088 184 V CA 2.653 64.709 62.300 -0.408 0.000 1.106 184 V CB -0.760 30.620 31.823 -0.738 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.210 121.576 121.300 0.110 0.000 3.256 185 W HA 0.497 5.157 4.660 -0.000 0.000 0.269 185 W C 2.362 178.844 176.519 -0.062 0.000 1.310 185 W CA 0.123 57.503 57.345 0.058 0.000 1.673 185 W CB -0.506 28.982 29.460 0.046 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.079 123.886 122.820 -0.021 0.000 2.024 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 186 A C 2.387 179.878 177.584 -0.154 0.000 1.164 186 A CA 2.020 53.913 52.037 -0.240 0.000 0.643 186 A CB -1.159 17.259 19.000 -0.970 0.000 0.806 186 A HN 0.271 nan 8.150 nan 0.000 0.451 187 G N -0.565 108.187 108.800 -0.081 0.000 2.450 187 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G C 1.462 176.357 174.900 -0.010 0.000 1.130 187 G CA 1.190 46.282 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.796 120.703 119.914 -0.011 0.000 2.343 188 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 188 V C 2.760 178.799 176.094 -0.091 0.000 1.051 188 V CA 1.368 63.643 62.300 -0.041 0.000 1.036 188 V CB -0.260 31.548 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.796 120.343 121.223 -0.141 0.000 2.478 189 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 189 L C 0.956 177.735 176.870 -0.152 0.000 1.140 189 L CA 0.617 55.257 54.840 -0.333 0.000 0.842 189 L CB -0.009 41.636 42.059 -0.691 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.130 119.944 119.800 0.024 0.000 2.857 190 Q HA 0.187 4.527 4.340 -0.000 0.000 0.214 190 Q C -2.744 173.315 176.000 0.098 0.000 0.912 190 Q CA -1.220 54.669 55.803 0.144 0.000 1.183 190 Q CB 1.470 30.428 28.738 0.367 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.072 nan 4.420 nan 0.000 0.264 191 P C -1.027 176.321 177.300 0.079 0.000 1.179 191 P CA 0.506 63.643 63.100 0.062 0.000 0.763 191 P CB 0.428 32.160 31.700 0.054 0.000 0.806 192 D N 3.201 123.649 120.400 0.081 0.000 2.452 192 D HA 0.169 4.808 4.640 -0.000 0.000 0.226 192 D C -2.280 174.075 176.300 0.093 0.000 1.366 192 D CA -1.749 52.313 54.000 0.102 0.000 0.986 192 D CB 1.121 42.023 40.800 0.171 0.000 1.420 192 D HN 0.025 nan 8.370 nan 0.000 0.583 193 P HA 0.104 nan 4.420 nan 0.000 0.229 193 P C 1.585 178.929 177.300 0.073 0.000 1.160 193 P CA 0.285 63.427 63.100 0.069 0.000 0.777 193 P CB 0.515 32.248 31.700 0.055 0.000 0.814 194 L N -1.720 119.550 121.223 0.079 0.000 2.313 194 L HA 0.028 4.367 4.340 -0.000 0.000 0.214 194 L C 1.059 177.983 176.870 0.090 0.000 1.119 194 L CA -0.039 54.847 54.840 0.076 0.000 0.809 194 L CB -0.362 41.737 42.059 0.067 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.787 122.077 121.223 0.111 0.000 2.331 195 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 195 L C -0.405 176.511 176.870 0.077 0.000 1.106 195 L CA 0.639 55.547 54.840 0.113 0.000 0.824 195 L CB 0.741 42.892 42.059 0.153 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.986 125.802 119.800 0.026 0.000 2.418 196 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 196 Q C -2.641 173.235 176.000 -0.207 0.000 1.044 196 Q CA -1.855 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.784 31.521 28.738 -0.002 0.000 1.428 196 Q HN 0.432 nan 8.270 nan 0.000 0.402 197 P HA 0.093 nan 4.420 nan 0.000 0.281 197 P C -0.566 176.534 177.300 -0.333 0.000 1.252 197 P CA -0.059 62.623 63.100 -0.696 0.000 0.778 197 P CB 0.788 31.470 31.700 -1.697 0.000 0.895 198 G N 3.835 112.506 108.800 -0.215 0.000 3.005 198 G HA2 0.222 4.182 3.960 -0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 -0.000 0.000 0.342 198 G C 0.147 174.899 174.900 -0.247 0.000 1.101 198 G CA -0.541 44.429 45.100 -0.216 0.000 1.225 198 G HN 0.474 nan 8.290 nan 0.000 0.462 199 R N 1.521 121.987 120.500 -0.057 0.000 2.643 199 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 199 R C 0.054 176.275 176.300 -0.131 0.000 1.061 199 R CA 0.336 56.421 56.100 -0.025 0.000 1.107 199 R CB 0.640 31.015 30.300 0.125 0.000 0.999 199 R HN 0.464 nan 8.270 nan 0.000 0.460 200 G N 2.799 111.494 108.800 -0.175 0.000 2.753 200 G HA2 0.220 4.180 3.960 -0.000 0.000 0.295 200 G HA3 0.220 4.180 3.960 -0.000 0.000 0.295 200 G C -1.536 173.311 174.900 -0.088 0.000 1.437 200 G CA -0.602 44.433 45.100 -0.107 0.000 1.094 200 G HN 0.555 nan 8.290 nan 0.000 0.540 201 Q N 0.066 119.845 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 -0.000 0.000 0.254 201 Q C -0.051 175.956 176.000 0.011 0.000 0.981 201 Q CA -0.826 54.974 55.803 -0.006 0.000 0.897 201 Q CB 2.749 31.497 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.501 118.107 120.570 0.064 0.000 3.195 202 I HA 0.617 4.787 4.170 -0.000 0.000 0.313 202 I C -1.336 174.859 176.117 0.131 0.000 1.237 202 I CA -1.246 60.100 61.300 0.077 0.000 0.963 202 I CB 2.054 40.124 38.000 0.118 0.000 1.278 202 I HN 0.489 nan 8.210 nan 0.000 0.460 203 I N 2.002 122.647 120.570 0.126 0.000 2.533 203 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 203 I C -0.612 175.608 176.117 0.173 0.000 1.056 203 I CA -0.713 60.675 61.300 0.146 0.000 1.057 203 I CB 2.224 40.312 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.572 125.097 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 -0.000 0.000 0.271 204 K C -1.063 175.618 176.600 0.136 0.000 0.995 204 K CA -0.581 55.817 56.287 0.185 0.000 0.890 204 K CB 2.507 35.151 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.698 121.674 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 -0.000 0.000 0.311 205 V C -1.310 174.802 176.094 0.030 0.000 1.120 205 V CA -0.849 61.507 62.300 0.094 0.000 0.980 205 V CB 2.415 34.323 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.967 123.385 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 -0.000 0.000 0.230 206 D C -0.257 175.987 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.301 42.123 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.832 127.475 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 -0.000 0.000 0.289 207 A C -2.235 174.854 177.584 -0.825 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.882 0.000 0.871 207 A CB 0.943 19.337 19.000 -1.011 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.106 nan 4.420 nan 0.000 0.226 208 P C 1.156 178.412 177.300 -0.072 0.000 1.153 208 P CA 1.048 64.060 63.100 -0.147 0.000 0.777 208 P CB -0.226 31.496 31.700 0.037 0.000 0.794 209 W N -0.639 120.684 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 -0.000 0.000 0.243 209 W C -0.018 176.526 176.519 0.042 0.000 1.293 209 W CA -0.240 57.126 57.345 0.035 0.000 1.403 209 W CB -1.397 28.081 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.242 124.227 121.223 -0.396 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.005 177.841 176.870 -0.058 0.000 1.073 210 L CA -0.340 54.391 54.840 -0.181 0.000 0.822 210 L CB 0.821 42.705 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.786 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 -0.000 0.000 0.195 211 K C -0.074 176.555 176.600 0.049 0.000 1.031 211 K CA 0.103 56.415 56.287 0.042 0.000 1.079 211 K CB 0.319 32.858 32.500 0.065 0.000 0.857 211 K HN 0.487 nan 8.250 nan 0.000 0.535 212 N N 0.921 119.659 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 -0.000 0.000 0.300 212 N C -0.549 174.991 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.399 39.916 38.487 0.049 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.120 119.844 119.950 0.023 0.000 2.380 213 F HA 0.731 5.258 4.527 -0.000 0.000 0.325 213 F C -0.149 175.696 175.800 0.074 0.000 1.136 213 F CA -0.671 57.339 58.000 0.016 0.000 1.171 213 F CB 0.517 39.494 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.601 124.359 120.570 0.314 0.000 2.586 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 214 I C -1.160 175.036 176.117 0.131 0.000 1.147 214 I CA -0.476 60.917 61.300 0.155 0.000 1.047 214 I CB 2.091 40.114 38.000 0.038 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.699 125.307 120.570 0.063 0.000 2.478 215 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 215 I C -0.194 175.726 176.117 -0.330 0.000 1.042 215 I CA -0.330 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.421 40.428 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.948 118.275 114.554 -0.379 0.000 2.922 216 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 216 T C -0.828 173.537 174.700 -0.558 0.000 1.005 216 T CA -0.335 61.471 62.100 -0.490 0.000 1.061 216 T CB 0.696 69.384 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.603 119.507 119.070 -0.277 0.000 2.679 217 H HA 0.507 5.063 4.556 -0.000 0.000 0.360 217 H C -1.022 174.320 175.328 0.023 0.000 1.105 217 H CA -0.754 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.471 31.015 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.947 123.441 120.400 0.158 0.000 2.542 218 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 218 D C 0.590 176.951 176.300 0.102 0.000 1.222 218 D CA -0.417 53.661 54.000 0.129 0.000 0.895 218 D CB 1.282 42.132 40.800 0.084 0.000 1.207 218 D HN 0.515 nan 8.370 nan 0.000 0.558 219 L N 2.563 123.853 121.223 0.113 0.000 2.083 219 L HA -0.084 4.255 4.340 -0.000 0.000 0.209 219 L C 2.007 178.893 176.870 0.026 0.000 1.083 219 L CA 0.994 55.877 54.840 0.071 0.000 0.752 219 L CB -0.079 42.025 42.059 0.074 0.000 0.899 219 L HN 0.451 nan 8.230 nan 0.000 0.433 220 E N 0.076 120.292 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 220 E C 2.234 178.835 176.600 0.002 0.000 0.988 220 E CA 0.775 57.181 56.400 0.011 0.000 0.799 220 E CB -0.112 29.596 29.700 0.014 0.000 0.755 220 E HN 0.288 nan 8.360 nan 0.000 0.447 221 R N 0.569 121.076 120.500 0.011 0.000 2.285 221 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 221 R C 0.129 176.416 176.300 -0.021 0.000 1.068 221 R CA 0.689 56.793 56.100 0.006 0.000 1.004 221 R CB -0.127 30.187 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.483 109.252 108.800 -0.052 0.000 2.690 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 222 G C -0.460 174.328 174.900 -0.186 0.000 1.277 222 G CA -0.413 44.602 45.100 -0.142 0.000 0.799 222 G HN 0.258 nan 8.290 nan 0.000 0.613 223 I N 1.435 121.783 120.570 -0.371 0.000 2.752 223 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 223 I C 1.368 177.291 176.117 -0.324 0.000 1.188 223 I CA 0.503 61.512 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.582 38.000 -0.775 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.403 123.781 120.300 0.131 0.000 4.881 224 Y HA -0.280 4.270 4.550 -0.000 0.000 0.241 224 Y C 0.730 176.755 175.900 0.209 0.000 0.985 224 Y CA 0.358 58.632 58.100 0.290 0.000 1.976 224 Y CB -2.555 36.219 38.460 0.523 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.411 119.228 118.700 0.196 0.000 2.575 225 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 225 N C -0.187 175.368 175.510 0.075 0.000 1.202 225 N CA 0.637 53.763 53.050 0.126 0.000 0.945 225 N CB 1.056 39.593 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.264 116.008 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 226 S C -2.837 171.754 174.600 -0.016 0.000 1.150 226 S CA -1.059 57.159 58.200 0.030 0.000 0.850 226 S CB 1.360 64.578 63.200 0.030 0.000 1.118 226 S HN -0.109 nan 8.310 nan 0.000 0.461 227 P HA 0.260 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.872 177.300 -0.035 0.000 1.187 227 P CA 0.348 63.384 63.100 -0.106 0.000 0.766 227 P CB -0.134 31.530 31.700 -0.060 0.000 0.820 228 Y N 0.363 120.632 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 228 Y C -1.556 174.323 175.900 -0.035 0.000 1.108 228 Y CA -1.822 56.243 58.100 -0.059 0.000 1.033 228 Y CB 0.816 39.240 38.460 -0.058 0.000 1.318 228 Y HN 0.178 nan 8.280 nan 0.000 0.459 229 I N 4.300 125.035 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 229 I C -1.192 175.034 176.117 0.181 0.000 1.077 229 I CA -0.798 60.610 61.300 0.180 0.000 1.051 229 I CB 2.211 40.263 38.000 0.088 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.326 127.979 120.570 0.139 0.000 2.529 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 230 I C -2.601 173.542 176.117 0.044 0.000 1.088 230 I CA -1.795 59.559 61.300 0.090 0.000 1.062 230 I CB 2.490 40.482 38.000 -0.013 0.000 1.218 230 I HN 0.181 nan 8.210 nan 0.000 0.442 231 P HA 0.207 nan 4.420 nan 0.000 0.269 231 P C 0.001 177.296 177.300 -0.007 0.000 1.209 231 P CA 0.027 63.129 63.100 0.003 0.000 0.776 231 P CB 0.941 32.650 31.700 0.015 0.000 0.876 232 G N 0.655 109.439 108.800 -0.027 0.000 3.176 232 G HA2 0.374 4.334 3.960 -0.000 0.000 0.272 232 G HA3 0.374 4.334 3.960 -0.000 0.000 0.272 232 G C 0.561 175.438 174.900 -0.039 0.000 1.349 232 G CA -0.785 44.292 45.100 -0.039 0.000 0.953 232 G HN 0.359 nan 8.290 nan 0.000 0.559 233 L N -0.755 120.440 121.223 -0.047 0.000 1.994 233 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 233 L C 2.844 179.694 176.870 -0.034 0.000 1.071 233 L CA 1.431 56.245 54.840 -0.043 0.000 0.745 233 L CB -0.269 41.760 42.059 -0.050 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 Q N -1.341 118.439 119.800 -0.032 0.000 2.392 234 Q HA 0.317 4.657 4.340 -0.000 0.000 0.219 234 Q C 0.255 176.241 176.000 -0.025 0.000 0.895 234 Q CA 0.257 56.045 55.803 -0.024 0.000 0.929 234 Q CB 1.140 29.867 28.738 -0.017 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.069 122.872 122.820 -0.028 0.000 2.564 235 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 235 A C -1.175 176.390 177.584 -0.032 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.471 20.471 19.000 -0.000 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.778 120.671 119.914 -0.034 0.000 2.472 236 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 236 V C 0.050 176.158 176.094 0.023 0.000 1.037 236 V CA -0.280 62.004 62.300 -0.027 0.000 0.908 236 V CB 1.621 33.395 31.823 -0.080 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.221 120.801 114.554 0.043 0.000 2.749 237 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 237 T C -0.475 174.296 174.700 0.117 0.000 0.970 237 T CA -0.299 61.852 62.100 0.085 0.000 0.980 237 T CB 0.796 69.716 68.868 0.088 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.268 124.544 121.223 0.089 0.000 2.325 238 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 238 L C 0.750 177.561 176.870 -0.099 0.000 1.054 238 L CA 0.298 55.151 54.840 0.022 0.000 0.804 238 L CB 1.284 43.372 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.209 108.762 108.800 -0.411 0.000 2.682 239 G HA2 0.582 4.541 3.960 -0.000 0.000 0.303 239 G HA3 0.582 4.541 3.960 -0.000 0.000 0.303 239 G C -0.414 173.924 174.900 -0.937 0.000 1.341 239 G CA -0.041 44.593 45.100 -0.776 0.000 0.784 239 G HN 0.856 nan 8.290 nan 0.000 0.497 240 G N -0.986 107.354 108.800 -0.768 0.000 3.442 240 G HA2 0.503 4.463 3.960 -0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 -0.000 0.000 0.224 240 G C -0.097 174.768 174.900 -0.058 0.000 0.988 240 G CA 1.069 45.954 45.100 -0.359 0.000 1.133 240 G HN 1.801 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.558 114.554 0.027 0.000 2.912 241 T HA 0.761 5.110 4.350 -0.000 0.000 0.299 241 T C -1.642 173.188 174.700 0.216 0.000 1.052 241 T CA -1.069 61.101 62.100 0.116 0.000 0.996 241 T CB 2.696 71.602 68.868 0.063 0.000 1.070 241 T HN 0.976 nan 8.240 nan 0.000 0.465 242 F N 2.052 122.056 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 242 F C -1.177 174.660 175.800 0.062 0.000 1.224 242 F CA -0.688 57.375 58.000 0.104 0.000 1.048 242 F CB 2.002 41.090 39.000 0.146 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.385 125.348 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 243 Q C -0.911 175.180 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.030 55.803 0.201 0.000 0.720 243 Q CB 2.648 31.456 28.738 0.117 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.628 121.656 119.914 0.190 0.000 2.655 244 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 244 V C 1.426 177.541 176.094 0.034 0.000 1.044 244 V CA 1.241 63.610 62.300 0.114 0.000 1.095 244 V CB 0.636 32.541 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.694 112.463 108.800 -0.052 0.000 2.205 245 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G C 0.369 175.231 174.900 -0.062 0.000 0.980 245 G CA 0.283 45.356 45.100 -0.045 0.000 0.632 245 G HN 0.785 nan 8.290 nan 0.000 0.533 246 N N 0.019 118.678 118.700 -0.069 0.000 2.422 246 N HA 0.345 5.084 4.740 -0.000 0.000 0.264 246 N C 0.427 175.889 175.510 -0.080 0.000 1.063 246 N CA -0.665 52.396 53.050 0.018 0.000 0.959 246 N CB 0.349 38.890 38.487 0.090 0.000 1.087 246 N HN 0.315 nan 8.380 nan 0.000 0.483 247 W N 1.676 122.977 121.300 0.002 0.000 3.220 247 W HA 0.255 4.915 4.660 -0.000 0.000 0.328 247 W C 0.583 177.199 176.519 0.162 0.000 1.205 247 W CA -0.649 56.601 57.345 -0.157 0.000 1.773 247 W CB 0.003 29.326 29.460 -0.227 0.000 1.086 247 W HN 0.465 nan 8.180 nan 0.000 0.622 248 N N 2.245 121.203 118.700 0.429 0.000 2.440 248 N HA -0.085 4.655 4.740 -0.000 0.000 0.265 248 N C 1.066 176.868 175.510 0.486 0.000 1.239 248 N CA 0.677 53.949 53.050 0.370 0.000 0.909 248 N CB 0.699 39.327 38.487 0.235 0.000 1.066 248 N HN 0.462 nan 8.380 nan 0.000 0.474 249 E N 3.218 123.694 120.200 0.462 0.000 2.479 249 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 249 E C 0.143 176.828 176.600 0.142 0.000 1.049 249 E CA -0.081 56.513 56.400 0.323 0.000 0.870 249 E CB 0.277 30.252 29.700 0.458 0.000 0.944 249 E HN 0.371 nan 8.360 nan 0.000 0.492 250 I N 2.885 123.536 120.570 0.134 0.000 2.428 250 I HA 0.108 4.277 4.170 -0.000 0.000 0.289 250 I C 0.306 176.450 176.117 0.046 0.000 1.019 250 I CA -0.746 60.601 61.300 0.078 0.000 1.351 250 I CB 0.549 38.595 38.000 0.076 0.000 1.412 250 I HN 0.042 nan 8.210 nan 0.000 0.513 251 N N 5.234 123.943 118.700 0.015 0.000 2.513 251 N HA 0.045 4.785 4.740 -0.000 0.000 0.268 251 N C -0.196 175.319 175.510 0.008 0.000 1.180 251 N CA -0.078 52.972 53.050 0.000 0.000 0.948 251 N CB 0.539 39.002 38.487 -0.039 0.000 1.083 251 N HN 0.627 nan 8.380 nan 0.000 0.455 252 N N 0.417 119.133 118.700 0.027 0.000 2.370 252 N HA 0.344 5.084 4.740 -0.000 0.000 0.303 252 N C 0.789 176.323 175.510 0.040 0.000 1.103 252 N CA -0.767 52.301 53.050 0.030 0.000 0.848 252 N CB 1.498 40.012 38.487 0.045 0.000 1.235 252 N HN 0.368 nan 8.380 nan 0.000 0.496 253 I N 0.318 120.898 120.570 0.017 0.000 2.361 253 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 253 I C 1.985 178.157 176.117 0.092 0.000 1.133 253 I CA 1.180 62.491 61.300 0.019 0.000 1.413 253 I CB -0.339 37.652 38.000 -0.016 0.000 1.073 253 I HN 0.686 nan 8.210 nan 0.000 0.424 254 Q N 0.371 120.216 119.800 0.075 0.000 2.123 254 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 254 Q C 1.677 177.734 176.000 0.095 0.000 0.966 254 Q CA 1.232 57.085 55.803 0.082 0.000 0.845 254 Q CB -0.094 28.681 28.738 0.062 0.000 0.907 254 Q HN 0.472 nan 8.270 nan 0.000 0.439 255 D N -0.046 120.408 120.400 0.091 0.000 2.117 255 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 255 D C 1.719 178.077 176.300 0.096 0.000 0.987 255 D CA 1.265 55.312 54.000 0.078 0.000 0.829 255 D CB -0.279 40.559 40.800 0.063 0.000 0.961 255 D HN 0.360 nan 8.370 nan 0.000 0.460 256 H N 0.924 120.009 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 256 H C 1.676 177.056 175.328 0.086 0.000 1.092 256 H CA 2.007 58.075 56.048 0.034 0.000 1.302 256 H CB 0.055 29.809 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.440 118.369 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.088 0.000 1.019 257 N CA 1.853 54.986 53.050 0.138 0.000 0.856 257 N CB -0.771 37.814 38.487 0.164 0.000 0.993 257 N HN 0.698 nan 8.380 nan 0.000 0.426 258 T N -1.014 113.578 114.554 0.063 0.000 2.904 258 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 258 T C 2.068 176.773 174.700 0.009 0.000 1.059 258 T CA 0.485 62.610 62.100 0.040 0.000 1.137 258 T CB -0.318 68.572 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.571 119.994 120.570 -0.009 0.000 2.202 259 I HA -0.036 4.134 4.170 -0.000 0.000 0.242 259 I C 2.590 178.692 176.117 -0.025 0.000 1.091 259 I CA 1.323 62.594 61.300 -0.048 0.000 1.368 259 I CB -0.425 37.538 38.000 -0.062 0.000 1.058 259 I HN 0.429 nan 8.210 nan 0.000 0.410 260 W N 2.520 123.680 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 260 W C 2.156 178.616 176.519 -0.099 0.000 1.206 260 W CA 1.643 58.864 57.345 -0.206 0.000 1.284 260 W CB -0.093 29.165 29.460 -0.336 0.000 1.145 260 W HN 0.182 nan 8.180 nan 0.000 0.502 261 E N -0.368 119.833 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 261 E C 2.387 178.911 176.600 -0.126 0.000 0.985 261 E CA 1.118 57.467 56.400 -0.084 0.000 0.814 261 E CB -0.662 29.059 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.840 109.586 108.800 -0.090 0.000 2.404 262 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G C 1.707 176.542 174.900 -0.107 0.000 1.174 262 G CA 0.770 45.829 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.337 118.858 119.300 -0.174 0.000 2.446 263 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 263 C C 2.995 177.833 174.990 -0.253 0.000 1.275 263 C CA 0.594 59.496 59.018 -0.192 0.000 1.727 263 C CB -1.206 26.401 27.740 -0.223 0.000 2.010 263 C HN 0.581 nan 8.230 nan 0.000 0.486 264 C N 0.768 119.804 119.300 -0.440 0.000 2.409 264 C HA -0.103 4.357 4.460 -0.000 0.000 0.284 264 C C 2.966 177.832 174.990 -0.207 0.000 1.354 264 C CA 1.242 59.986 59.018 -0.457 0.000 1.787 264 C CB -1.592 25.697 27.740 -0.752 0.000 1.900 264 C HN 0.637 nan 8.230 nan 0.000 0.520 265 R N -0.403 120.013 120.500 -0.139 0.000 2.100 265 R HA -0.022 4.318 4.340 -0.000 0.000 0.220 265 R C 2.068 178.368 176.300 -0.000 0.000 1.091 265 R CA 1.033 57.102 56.100 -0.051 0.000 0.986 265 R CB -0.372 29.913 30.300 -0.024 0.000 0.888 265 R HN 0.476 nan 8.270 nan 0.000 0.444 266 L N 0.677 121.904 121.223 0.008 0.000 2.217 266 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 266 L C -0.167 176.744 176.870 0.068 0.000 1.107 266 L CA 1.594 56.477 54.840 0.072 0.000 0.783 266 L CB 0.228 42.310 42.059 0.039 0.000 0.919 266 L HN 0.020 nan 8.230 nan 0.000 0.442 267 E N -1.253 118.953 120.200 0.009 0.000 2.768 267 E HA 0.258 4.608 4.350 -0.000 0.000 0.290 267 E C -2.174 174.426 176.600 0.001 0.000 1.100 267 E CA -2.073 54.349 56.400 0.036 0.000 0.768 267 E CB 1.233 30.959 29.700 0.044 0.000 1.501 267 E HN 0.008 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.199 178.514 177.300 0.026 0.000 1.145 268 P CA 1.267 64.360 63.100 -0.011 0.000 0.795 268 P CB 0.112 31.807 31.700 -0.007 0.000 0.775 269 T N -3.644 110.964 114.554 0.089 0.000 3.113 269 T HA -0.033 4.316 4.350 -0.000 0.000 0.263 269 T C 1.639 176.512 174.700 0.290 0.000 1.143 269 T CA 0.493 62.677 62.100 0.140 0.000 1.090 269 T CB -1.233 67.746 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.811 122.147 121.223 0.189 0.000 2.353 270 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.184 0.000 1.133 270 L CA 1.225 56.150 54.840 0.141 0.000 0.798 270 L CB -0.618 41.318 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.605 121.085 120.400 0.134 0.000 2.107 271 K HA -0.253 4.067 4.320 -0.000 0.000 0.211 271 K C 0.896 177.641 176.600 0.242 0.000 1.049 271 K CA 2.128 58.520 56.287 0.175 0.000 0.927 271 K CB -0.071 32.483 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.265 120.806 120.400 0.236 0.000 2.340 272 D HA 0.100 4.739 4.640 -0.000 0.000 0.217 272 D C -0.022 176.502 176.300 0.374 0.000 1.081 272 D CA 0.201 54.343 54.000 0.235 0.000 0.842 272 D CB 0.481 41.339 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.118 124.213 122.820 0.458 0.000 2.425 273 A HA 0.201 4.521 4.320 -0.000 0.000 0.249 273 A C 0.430 178.187 177.584 0.289 0.000 1.084 273 A CA -0.140 52.133 52.037 0.394 0.000 0.781 273 A CB 0.569 19.768 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.937 122.453 120.400 0.193 0.000 2.201 274 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 274 K C -0.801 175.853 176.600 0.090 0.000 1.027 274 K CA 0.024 56.381 56.287 0.117 0.000 0.909 274 K CB 1.223 33.779 32.500 0.092 0.000 1.062 274 K HN 0.607 nan 8.250 nan 0.000 0.465 275 I N 3.682 124.270 120.570 0.030 0.000 2.416 275 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 275 I C 1.418 177.543 176.117 0.014 0.000 1.051 275 I CA -0.135 61.172 61.300 0.011 0.000 1.375 275 I CB 1.148 39.097 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.136 123.075 119.914 0.042 0.000 3.565 276 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 276 V C 0.626 176.734 176.094 0.024 0.000 1.231 276 V CA 0.689 63.013 62.300 0.040 0.000 1.100 276 V CB 0.042 31.903 31.823 0.064 0.000 0.807 276 V HN 0.874 nan 8.190 nan 0.000 0.454 277 G N -0.539 108.259 108.800 -0.003 0.000 2.338 277 G HA2 0.509 4.469 3.960 -0.000 0.000 0.295 277 G HA3 0.509 4.469 3.960 -0.000 0.000 0.295 277 G C -1.926 172.781 174.900 -0.322 0.000 1.461 277 G CA -0.634 44.351 45.100 -0.192 0.000 0.817 277 G HN 0.243 nan 8.290 nan 0.000 0.556 278 E N -0.737 119.011 120.200 -0.753 0.000 2.340 278 E HA 0.633 4.982 4.350 -0.000 0.000 0.273 278 E C -1.718 174.363 176.600 -0.865 0.000 0.891 278 E CA -0.664 55.437 56.400 -0.498 0.000 0.757 278 E CB 2.907 32.496 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.655 119.643 120.300 -0.003 0.000 2.638 279 Y HA 0.455 5.005 4.550 -0.000 0.000 0.335 279 Y C 0.030 175.900 175.900 -0.050 0.000 1.155 279 Y CA -0.863 57.224 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.762 38.460 -0.031 0.000 1.303 279 Y HN 0.541 nan 8.280 nan 0.000 0.460 280 T N -1.204 113.391 114.554 0.068 0.000 2.896 280 T HA 0.947 5.297 4.350 -0.000 0.000 0.297 280 T C -0.556 174.014 174.700 -0.217 0.000 1.108 280 T CA -0.410 61.639 62.100 -0.086 0.000 1.004 280 T CB 2.065 70.853 68.868 -0.135 0.000 1.159 280 T HN 1.281 nan 8.240 nan 0.000 0.499 281 G N 0.595 109.147 108.800 -0.412 0.000 2.623 281 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 281 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 281 G C -1.993 172.468 174.900 -0.731 0.000 1.437 281 G CA -0.900 43.878 45.100 -0.537 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.898 120.753 119.950 -0.158 0.000 2.361 282 F HA 0.562 5.089 4.527 -0.000 0.000 0.364 282 F C 1.011 176.613 175.800 -0.330 0.000 1.117 282 F CA -0.851 56.955 58.000 -0.325 0.000 1.071 282 F CB 1.587 40.281 39.000 -0.509 0.000 1.188 282 F HN 0.098 nan 8.300 nan 0.000 0.464 283 R N 4.363 124.753 120.500 -0.183 0.000 2.537 283 R HA 0.185 4.525 4.340 -0.000 0.000 0.280 283 R C -2.339 173.873 176.300 -0.146 0.000 1.058 283 R CA -1.343 54.651 56.100 -0.176 0.000 1.057 283 R CB 0.215 30.349 30.300 -0.276 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.046 nan 4.420 nan 0.000 0.256 284 P C -0.598 176.694 177.300 -0.014 0.000 1.689 284 P CA -0.122 62.929 63.100 -0.082 0.000 1.124 284 P CB 0.514 32.208 31.700 -0.009 0.000 1.766 285 V N 4.955 124.871 119.914 0.003 0.000 2.637 285 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 285 V C 0.951 177.104 176.094 0.099 0.000 1.046 285 V CA 0.416 62.779 62.300 0.104 0.000 1.066 285 V CB 0.068 31.981 31.823 0.151 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.028 124.604 120.500 0.126 0.000 2.664 286 R HA 0.333 4.672 4.340 -0.000 0.000 0.266 286 R C -2.432 173.946 176.300 0.130 0.000 1.046 286 R CA -1.080 55.083 56.100 0.104 0.000 0.885 286 R CB 2.013 32.354 30.300 0.068 0.000 1.254 286 R HN 0.403 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.926 176.442 177.300 0.114 0.000 1.147 287 P CA 0.900 64.065 63.100 0.108 0.000 0.790 287 P CB 0.228 31.969 31.700 0.068 0.000 0.780 288 Q N -3.011 116.843 119.800 0.090 0.000 2.545 288 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 288 Q C -1.258 174.760 176.000 0.030 0.000 0.975 288 Q CA -0.959 54.897 55.803 0.089 0.000 0.876 288 Q CB 1.085 29.856 28.738 0.055 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.809 121.759 119.914 0.060 0.000 2.694 289 V HA 0.021 4.141 4.120 -0.000 0.000 0.306 289 V C 0.502 176.513 176.094 -0.138 0.000 1.054 289 V CA 0.367 62.603 62.300 -0.107 0.000 1.161 289 V CB 0.501 32.335 31.823 0.019 0.000 0.916 289 V HN 0.690 nan 8.190 nan 0.000 0.490 290 R N 4.756 125.030 120.500 -0.376 0.000 2.196 290 R HA 0.538 4.878 4.340 -0.000 0.000 0.340 290 R C -1.217 174.919 176.300 -0.273 0.000 1.043 290 R CA -0.614 55.249 56.100 -0.396 0.000 0.883 290 R CB 0.565 30.373 30.300 -0.819 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.960 126.146 121.223 -0.062 0.000 2.518 291 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 291 L C -1.729 175.183 176.870 0.069 0.000 0.982 291 L CA -0.128 54.719 54.840 0.012 0.000 0.873 291 L CB 1.280 43.331 42.059 -0.012 0.000 1.198 291 L HN 0.875 nan 8.230 nan 0.000 0.427 292 E N 3.033 123.291 120.200 0.097 0.000 2.396 292 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 292 E C -1.566 175.100 176.600 0.110 0.000 1.065 292 E CA -1.103 55.358 56.400 0.101 0.000 0.831 292 E CB 1.345 31.105 29.700 0.099 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.986 121.521 120.500 0.058 0.000 2.459 293 R HA 0.385 4.725 4.340 -0.000 0.000 0.281 293 R C -0.808 175.504 176.300 0.020 0.000 1.050 293 R CA -0.154 55.952 56.100 0.009 0.000 1.055 293 R CB 1.199 31.499 30.300 -0.001 0.000 1.045 293 R HN 0.707 nan 8.270 nan 0.000 0.495 294 E N 2.384 122.566 120.200 -0.031 0.000 2.335 294 E HA 0.125 4.474 4.350 -0.000 0.000 0.280 294 E C -1.527 175.036 176.600 -0.062 0.000 0.918 294 E CA -0.598 55.796 56.400 -0.010 0.000 0.765 294 E CB 1.639 31.375 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.902 122.671 119.800 -0.052 0.000 2.214 295 Q HA 0.595 4.934 4.340 -0.000 0.000 0.251 295 Q C -0.562 175.381 176.000 -0.095 0.000 0.936 295 Q CA -0.704 55.058 55.803 -0.068 0.000 0.894 295 Q CB 1.916 30.619 28.738 -0.058 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.796 122.952 121.223 -0.111 0.000 2.470 296 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 296 L C -0.692 175.987 176.870 -0.318 0.000 0.964 296 L CA -0.645 54.049 54.840 -0.244 0.000 0.839 296 L CB 2.112 44.050 42.059 -0.201 0.000 1.276 296 L HN 0.464 nan 8.230 nan 0.000 0.403 297 R N 3.030 123.273 120.500 -0.428 0.000 2.265 297 R HA 0.494 4.834 4.340 -0.000 0.000 0.314 297 R C -1.371 174.591 176.300 -0.564 0.000 1.053 297 R CA -0.184 55.722 56.100 -0.323 0.000 0.931 297 R CB 0.832 31.009 30.300 -0.206 0.000 1.024 297 R HN 0.287 nan 8.270 nan 0.000 0.457 298 F N 2.143 122.103 119.950 0.017 0.000 2.824 298 F HA 0.277 4.803 4.527 -0.000 0.000 0.375 298 F C 1.077 176.886 175.800 0.015 0.000 1.190 298 F CA -0.190 57.824 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.033 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.523 110.397 108.800 0.122 0.000 3.274 299 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G C 0.853 175.776 174.900 0.038 0.000 1.295 299 G CA 0.409 45.552 45.100 0.071 0.000 1.004 299 G HN 0.432 nan 8.290 nan 0.000 0.614 300 S N 1.333 117.061 115.700 0.047 0.000 2.506 300 S HA 0.587 5.057 4.470 -0.000 0.000 0.245 300 S C 0.053 174.674 174.600 0.036 0.000 1.088 300 S CA 0.747 58.965 58.200 0.029 0.000 1.099 300 S CB 0.307 63.520 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.285 117.019 115.700 0.056 0.000 2.677 301 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 301 S C -1.087 173.548 174.600 0.058 0.000 1.159 301 S CA -1.025 57.215 58.200 0.065 0.000 1.001 301 S CB 0.871 64.132 63.200 0.100 0.000 1.032 301 S HN 0.117 nan 8.310 nan 0.000 0.487 302 N N 2.136 120.848 118.700 0.021 0.000 2.499 302 N HA 0.560 5.300 4.740 -0.000 0.000 0.281 302 N C -0.826 174.702 175.510 0.029 0.000 1.098 302 N CA -0.015 53.032 53.050 -0.005 0.000 0.979 302 N CB 1.540 40.012 38.487 -0.024 0.000 1.121 302 N HN 0.723 nan 8.380 nan 0.000 0.466 303 T N 1.349 115.928 114.554 0.041 0.000 2.991 303 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 303 T C -0.505 174.200 174.700 0.008 0.000 1.015 303 T CA -0.754 61.382 62.100 0.061 0.000 1.007 303 T CB 1.809 70.775 68.868 0.164 0.000 1.034 303 T HN 0.217 nan 8.240 nan 0.000 0.446 304 E N 1.776 121.963 120.200 -0.022 0.000 2.343 304 E HA 0.542 4.892 4.350 -0.000 0.000 0.269 304 E C -0.494 176.048 176.600 -0.096 0.000 1.047 304 E CA -0.396 55.969 56.400 -0.058 0.000 0.874 304 E CB 1.795 31.465 29.700 -0.050 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.476 123.285 119.914 -0.174 0.000 2.760 305 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 305 V C -0.262 175.640 176.094 -0.321 0.000 1.077 305 V CA -0.666 61.443 62.300 -0.318 0.000 0.910 305 V CB 1.908 33.390 31.823 -0.568 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.443 123.840 120.570 -0.288 0.000 2.478 306 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 306 I C -0.764 175.237 176.117 -0.193 0.000 1.042 306 I CA -0.543 60.649 61.300 -0.181 0.000 1.067 306 I CB 1.917 39.890 38.000 -0.045 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.538 123.643 119.070 0.059 0.000 2.481 307 H HA 0.419 4.975 4.556 -0.000 0.000 0.339 307 H C -0.157 175.218 175.328 0.078 0.000 1.131 307 H CA -0.368 55.761 56.048 0.135 0.000 1.301 307 H CB 0.987 30.823 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.439 121.330 118.700 0.318 0.000 2.793 308 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 308 N C -2.026 173.710 175.510 0.377 0.000 1.308 308 N CA -0.574 52.600 53.050 0.208 0.000 0.781 308 N CB 0.241 38.829 38.487 0.169 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.800 119.566 120.300 0.109 0.000 2.713 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 309 Y C 0.582 176.339 175.900 -0.238 0.000 1.222 309 Y CA -0.684 57.452 58.100 0.060 0.000 1.061 309 Y CB 0.732 39.273 38.460 0.134 0.000 1.314 309 Y HN 0.299 nan 8.280 nan 0.000 0.453 310 G N 0.678 109.505 108.800 0.044 0.000 2.141 310 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.195 310 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.195 310 G C -0.270 174.451 174.900 -0.297 0.000 1.012 310 G CA 0.192 45.237 45.100 -0.092 0.000 0.696 310 G HN 1.092 nan 8.290 nan 0.000 0.508 311 H N 0.322 119.325 119.070 -0.113 0.000 2.556 311 H HA 0.412 4.968 4.556 -0.000 0.000 0.268 311 H C 2.240 177.077 175.328 -0.818 0.000 0.996 311 H CA 1.257 57.040 56.048 -0.441 0.000 1.157 311 H CB 0.005 29.597 29.762 -0.284 0.000 1.355 311 H HN 1.242 nan 8.280 nan 0.000 0.597 312 G N 0.650 109.278 108.800 -0.286 0.000 2.602 312 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G C 1.381 176.236 174.900 -0.076 0.000 1.301 312 G CA 0.170 45.213 45.100 -0.095 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.375 108.800 0.257 0.000 3.332 313 G HA2 0.437 4.397 3.960 -0.000 0.000 0.242 313 G HA3 0.437 4.397 3.960 -0.000 0.000 0.242 313 G C 0.520 175.538 174.900 0.196 0.000 1.276 313 G CA 1.349 46.661 45.100 0.353 0.000 0.988 313 G HN 1.528 nan 8.290 nan 0.000 0.517 314 Y N -4.399 115.883 120.300 -0.030 0.000 2.863 314 Y HA 0.409 4.959 4.550 -0.000 0.000 0.254 314 Y C 1.519 177.385 175.900 -0.057 0.000 1.124 314 Y CA -0.878 57.133 58.100 -0.149 0.000 1.203 314 Y CB -0.123 38.136 38.460 -0.335 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.729 110.476 108.800 -0.089 0.000 2.422 315 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 315 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 315 G C 1.328 176.246 174.900 0.030 0.000 1.146 315 G CA 1.386 46.446 45.100 -0.067 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.287 121.525 121.223 0.024 0.000 2.056 316 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 316 L C 3.121 180.130 176.870 0.232 0.000 1.078 316 L CA 1.428 56.322 54.840 0.089 0.000 0.749 316 L CB -0.764 41.292 42.059 -0.005 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.382 114.172 114.554 -0.001 0.000 2.897 317 T HA -0.168 4.181 4.350 -0.000 0.000 0.271 317 T C 1.610 176.322 174.700 0.020 0.000 1.084 317 T CA 1.369 63.291 62.100 -0.297 0.000 1.123 317 T CB 0.040 68.480 68.868 -0.713 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.285 120.978 120.570 0.204 0.000 4.442 318 I HA 0.084 4.253 4.170 -0.000 0.000 0.331 318 I C 2.112 178.349 176.117 0.199 0.000 1.364 318 I CA -0.169 61.298 61.300 0.279 0.000 1.207 318 I CB 0.203 38.433 38.000 0.383 0.000 1.298 318 I HN 0.296 nan 8.210 nan 0.000 0.463 319 H N 0.444 119.592 119.070 0.129 0.000 2.394 319 H HA -0.318 4.238 4.556 -0.000 0.000 0.297 319 H C 1.796 177.196 175.328 0.120 0.000 1.113 319 H CA 1.934 58.016 56.048 0.057 0.000 1.277 319 H CB -0.954 28.882 29.762 0.123 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.707 123.565 121.300 -0.735 0.000 2.418 320 W HA -0.055 4.605 4.660 -0.000 0.000 0.292 320 W C 2.514 178.871 176.519 -0.271 0.000 1.213 320 W CA 1.413 58.441 57.345 -0.527 0.000 1.283 320 W CB -0.294 28.777 29.460 -0.649 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.356 109.099 108.800 -0.095 0.000 2.418 321 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 321 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 321 G C 1.450 175.940 174.900 -0.682 0.000 1.158 321 G CA 1.460 46.464 45.100 -0.159 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.994 119.876 119.300 -0.696 0.000 2.429 322 C HA 0.197 4.657 4.460 -0.000 0.000 0.277 322 C C 3.536 178.210 174.990 -0.526 0.000 1.262 322 C CA 0.667 59.209 59.018 -0.794 0.000 1.733 322 C CB -1.025 26.456 27.740 -0.433 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.594 123.133 122.820 -0.469 0.000 1.940 323 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 323 A C 2.140 179.408 177.584 -0.527 0.000 1.176 323 A CA 1.535 53.293 52.037 -0.465 0.000 0.631 323 A CB -0.611 18.038 19.000 -0.585 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.202 119.625 121.223 -0.660 0.000 2.056 324 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 324 L C 2.679 179.402 176.870 -0.244 0.000 1.078 324 L CA 1.743 56.307 54.840 -0.460 0.000 0.749 324 L CB -0.515 41.304 42.059 -0.401 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.243 120.274 120.200 -0.282 0.000 2.085 325 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 325 E C 2.096 178.640 176.600 -0.093 0.000 0.994 325 E CA 1.321 57.635 56.400 -0.143 0.000 0.801 325 E CB -0.166 29.376 29.700 -0.263 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.732 120.556 119.914 -0.151 0.000 2.407 326 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 326 V C 2.340 178.445 176.094 0.019 0.000 1.055 326 V CA 1.768 64.029 62.300 -0.064 0.000 1.049 326 V CB -0.958 30.809 31.823 -0.094 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.192 122.628 122.820 -0.001 0.000 1.940 327 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 327 A C 2.341 180.095 177.584 0.283 0.000 1.176 327 A CA 2.284 54.423 52.037 0.172 0.000 0.631 327 A CB -0.483 18.568 19.000 0.086 0.000 0.814 327 A HN 0.559 nan 8.150 nan 0.000 0.446 328 K N -0.190 120.295 120.400 0.142 0.000 2.026 328 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 328 K C 1.879 178.549 176.600 0.118 0.000 1.048 328 K CA 1.503 57.871 56.287 0.135 0.000 0.929 328 K CB -0.338 32.212 32.500 0.083 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.139 121.418 121.223 0.095 0.000 2.083 329 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 329 L C 2.463 179.371 176.870 0.062 0.000 1.083 329 L CA 1.035 55.914 54.840 0.065 0.000 0.752 329 L CB -0.522 41.571 42.059 0.055 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.215 121.128 119.950 -0.062 0.000 2.216 330 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 330 F C 2.191 177.856 175.800 -0.225 0.000 1.085 330 F CA 1.256 59.166 58.000 -0.150 0.000 1.326 330 F CB -0.483 38.416 39.000 -0.168 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.382 109.157 108.800 -0.041 0.000 2.446 331 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G C 1.779 176.578 174.900 -0.169 0.000 1.168 331 G CA 0.889 45.933 45.100 -0.094 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.059 120.285 120.400 -0.094 0.000 2.063 332 K HA -0.045 4.274 4.320 -0.000 0.000 0.208 332 K C 2.542 179.044 176.600 -0.164 0.000 1.048 332 K CA 1.143 57.373 56.287 -0.095 0.000 0.928 332 K CB -0.438 32.032 32.500 -0.051 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.065 121.842 119.914 -0.228 0.000 2.469 333 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 333 V C 2.157 178.046 176.094 -0.342 0.000 1.064 333 V CA 1.579 63.717 62.300 -0.270 0.000 1.066 333 V CB -0.434 31.190 31.823 -0.332 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.158 121.223 -0.467 0.000 2.109 334 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 334 L C 2.692 179.427 176.870 -0.224 0.000 1.086 334 L CA 1.821 56.414 54.840 -0.410 0.000 0.760 334 L CB -0.681 41.081 42.059 -0.496 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.455 120.553 120.200 -0.170 0.000 2.208 335 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 335 E C 1.542 178.088 176.600 -0.091 0.000 0.988 335 E CA 0.938 57.277 56.400 -0.102 0.000 0.828 335 E CB -0.148 29.513 29.700 -0.065 0.000 0.763 335 E HN 0.565 nan 8.360 nan 0.000 0.478 336 E N 1.069 121.206 120.200 -0.106 0.000 2.072 336 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 336 E C 2.083 178.632 176.600 -0.085 0.000 0.982 336 E CA 0.585 56.935 56.400 -0.084 0.000 0.803 336 E CB -0.056 29.593 29.700 -0.084 0.000 0.755 336 E HN 0.232 nan 8.360 nan 0.000 0.453 337 R N 0.822 121.255 120.500 -0.112 0.000 2.339 337 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 337 R C 0.013 176.263 176.300 -0.083 0.000 1.018 337 R CA 0.166 56.206 56.100 -0.099 0.000 1.036 337 R CB -0.150 30.076 30.300 -0.122 0.000 0.899 337 R HN 0.148 nan 8.270 nan 0.000 0.473 338 N N 0.527 119.179 118.700 -0.081 0.000 2.780 338 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 338 N C -0.446 175.026 175.510 -0.064 0.000 1.102 338 N CA 1.166 54.179 53.050 -0.062 0.000 0.697 338 N CB -1.300 37.160 38.487 -0.045 0.000 1.028 338 N HN 0.239 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.170 121.223 -0.089 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 339 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502