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 2hmy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 I N 3.701 124.286 120.570 0.026 0.000 2.396 2 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 2 I C -0.220 175.868 176.117 -0.048 0.000 0.999 2 I CA 0.303 61.605 61.300 0.003 0.000 1.310 2 I CB 1.561 39.580 38.000 0.031 0.000 1.404 2 I HN 0.676 nan 8.210 nan 0.000 0.496 3 E N 6.484 126.654 120.200 -0.049 0.000 2.200 3 E HA 0.399 4.749 4.350 -0.000 0.000 0.283 3 E C -0.833 175.718 176.600 -0.081 0.000 1.015 3 E CA -0.160 56.210 56.400 -0.050 0.000 0.819 3 E CB 0.647 30.332 29.700 -0.025 0.000 1.081 3 E HN 0.413 nan 8.360 nan 0.000 0.397 4 I N 5.546 126.070 120.570 -0.077 0.000 2.441 4 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 4 I C 1.421 177.513 176.117 -0.041 0.000 1.049 4 I CA -0.397 60.852 61.300 -0.086 0.000 1.381 4 I CB 0.961 38.931 38.000 -0.050 0.000 1.409 4 I HN 0.494 nan 8.210 nan 0.000 0.523 5 K N 3.894 124.257 120.400 -0.062 0.000 1.980 5 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 5 K C -0.052 176.567 176.600 0.032 0.000 1.043 5 K CA 1.266 57.537 56.287 -0.026 0.000 0.938 5 K CB -0.322 32.145 32.500 -0.056 0.000 0.724 5 K HN 0.620 nan 8.250 nan 0.000 0.438 6 D N 1.922 122.379 120.400 0.096 0.000 2.411 6 D HA 0.121 4.760 4.640 -0.000 0.000 0.225 6 D C -0.719 175.697 176.300 0.192 0.000 1.156 6 D CA -0.106 53.994 54.000 0.167 0.000 0.874 6 D CB 0.580 41.534 40.800 0.256 0.000 1.034 6 D HN -0.157 nan 8.370 nan 0.000 0.502 7 K N 2.422 122.875 120.400 0.088 0.000 2.081 7 K HA -0.012 4.308 4.320 -0.000 0.000 0.230 7 K C 1.055 177.654 176.600 -0.002 0.000 1.199 7 K CA -0.128 56.190 56.287 0.050 0.000 1.130 7 K CB 0.307 32.827 32.500 0.034 0.000 1.386 7 K HN 0.346 nan 8.250 nan 0.000 0.280 8 Q N 0.735 120.495 119.800 -0.066 0.000 2.297 8 Q HA -0.146 4.193 4.340 -0.000 0.000 0.208 8 Q C 0.920 176.855 176.000 -0.108 0.000 0.981 8 Q CA 1.172 56.877 55.803 -0.163 0.000 0.876 8 Q CB 0.101 28.584 28.738 -0.424 0.000 0.921 8 Q HN 0.582 nan 8.270 nan 0.000 0.446 9 L N 0.953 122.135 121.223 -0.069 0.000 2.872 9 L HA 0.169 4.509 4.340 -0.000 0.000 0.245 9 L C 0.205 177.070 176.870 -0.008 0.000 1.211 9 L CA -0.352 54.463 54.840 -0.042 0.000 1.013 9 L CB 0.207 42.237 42.059 -0.048 0.000 1.326 9 L HN -0.117 nan 8.230 nan 0.000 0.525 10 T N 0.596 115.148 114.554 -0.004 0.000 2.934 10 T HA 0.246 4.595 4.350 -0.000 0.000 0.306 10 T C 1.346 176.057 174.700 0.018 0.000 1.042 10 T CA 1.153 63.262 62.100 0.014 0.000 1.145 10 T CB 1.157 70.033 68.868 0.013 0.000 0.982 10 T HN 0.636 nan 8.240 nan 0.000 0.544 11 G N 1.752 110.571 108.800 0.033 0.000 2.299 11 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 11 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 11 G C -0.030 174.898 174.900 0.048 0.000 1.027 11 G CA -0.367 44.754 45.100 0.034 0.000 0.619 11 G HN 0.636 nan 8.290 nan 0.000 0.513 12 L N 2.041 123.296 121.223 0.053 0.000 2.360 12 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 12 L C 1.186 178.139 176.870 0.139 0.000 1.121 12 L CA 0.093 54.977 54.840 0.075 0.000 0.845 12 L CB 0.855 42.946 42.059 0.054 0.000 1.143 12 L HN 0.257 nan 8.230 nan 0.000 0.452 13 R N 2.956 123.551 120.500 0.159 0.000 2.500 13 R HA 0.699 5.039 4.340 -0.000 0.000 0.275 13 R C -0.813 175.690 176.300 0.338 0.000 1.051 13 R CA -0.422 55.807 56.100 0.216 0.000 1.088 13 R CB 1.159 31.545 30.300 0.143 0.000 1.063 13 R HN 0.554 nan 8.270 nan 0.000 0.511 14 F N 0.278 120.270 119.950 0.069 0.000 2.645 14 F HA 0.588 5.115 4.527 -0.001 0.000 0.310 14 F C -1.249 174.536 175.800 -0.024 0.000 1.102 14 F CA -1.685 56.344 58.000 0.048 0.000 0.952 14 F CB 0.911 39.936 39.000 0.041 0.000 1.326 14 F HN 0.415 nan 8.300 nan 0.000 0.456 15 I N 0.160 120.635 120.570 -0.158 0.000 2.530 15 I HA 0.619 4.789 4.170 -0.000 0.000 0.297 15 I C -1.371 174.639 176.117 -0.180 0.000 1.011 15 I CA -0.564 60.553 61.300 -0.306 0.000 1.107 15 I CB 1.972 39.748 38.000 -0.374 0.000 1.285 15 I HN 0.569 nan 8.210 nan 0.000 0.436 16 D N 6.848 127.111 120.400 -0.228 0.000 2.467 16 D HA 0.465 5.105 4.640 -0.000 0.000 0.220 16 D C -0.764 175.413 176.300 -0.205 0.000 1.103 16 D CA -0.113 53.816 54.000 -0.118 0.000 0.886 16 D CB 0.821 41.590 40.800 -0.050 0.000 1.025 16 D HN 0.519 nan 8.370 nan 0.000 0.514 17 L N 3.289 124.362 121.223 -0.250 0.000 2.322 17 L HA 0.393 4.732 4.340 -0.000 0.000 0.279 17 L C 0.172 176.830 176.870 -0.354 0.000 1.036 17 L CA -1.075 53.480 54.840 -0.474 0.000 0.807 17 L CB 0.821 42.465 42.059 -0.692 0.000 1.226 17 L HN 0.300 nan 8.230 nan 0.000 0.433 18 F N 0.630 120.580 119.950 0.000 0.000 3.027 18 F HA -0.279 4.248 4.527 -0.000 0.000 0.276 18 F C 1.540 177.397 175.800 0.095 0.000 0.967 18 F CA 0.533 58.561 58.000 0.046 0.000 0.929 18 F CB -2.095 36.959 39.000 0.089 0.000 0.873 18 F HN 0.642 nan 8.300 nan 0.000 0.787 19 A N 0.165 123.067 122.820 0.136 0.000 1.917 19 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 19 A C 2.572 180.336 177.584 0.300 0.000 1.182 19 A CA 2.554 54.706 52.037 0.192 0.000 0.633 19 A CB -1.032 17.983 19.000 0.026 0.000 0.819 19 A HN 2.078 nan 8.150 nan 0.000 0.448 20 G N -1.201 107.748 108.800 0.249 0.000 2.596 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.304 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.304 20 G C 0.865 175.949 174.900 0.307 0.000 1.189 20 G CA 0.535 45.777 45.100 0.236 0.000 0.986 20 G HN 0.767 nan 8.290 nan 0.000 0.548 21 L N 1.936 123.326 121.223 0.278 0.000 2.313 21 L HA 0.365 4.705 4.340 -0.000 0.000 0.214 21 L C 2.228 179.439 176.870 0.569 0.000 1.119 21 L CA 1.175 56.224 54.840 0.349 0.000 0.809 21 L CB -0.356 41.783 42.059 0.134 0.000 0.933 21 L HN 2.015 nan 8.230 nan 0.000 0.449 22 G N -0.794 108.341 108.800 0.558 0.000 2.145 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.176 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.176 22 G C 0.791 175.915 174.900 0.373 0.000 1.013 22 G CA -0.007 45.461 45.100 0.612 0.000 0.689 22 G HN 0.379 nan 8.290 nan 0.000 0.506 23 G N 0.239 109.201 108.800 0.270 0.000 2.446 23 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 23 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 23 G C 1.467 176.362 174.900 -0.008 0.000 1.168 23 G CA 1.614 46.723 45.100 0.014 0.000 0.771 23 G HN 0.464 nan 8.290 nan 0.000 0.551 24 F N 0.699 120.686 119.950 0.062 0.000 2.171 24 F HA 0.023 4.549 4.527 -0.001 0.000 0.300 24 F C 2.736 178.568 175.800 0.054 0.000 1.090 24 F CA 1.492 59.509 58.000 0.028 0.000 1.293 24 F CB -0.228 38.798 39.000 0.044 0.000 1.013 24 F HN 0.050 nan 8.300 nan 0.000 0.486 25 R N 0.627 121.323 120.500 0.326 0.000 2.080 25 R HA -0.179 4.160 4.340 -0.000 0.000 0.236 25 R C 2.176 178.517 176.300 0.068 0.000 1.137 25 R CA 1.626 57.870 56.100 0.239 0.000 0.943 25 R CB -0.619 29.624 30.300 -0.094 0.000 0.846 25 R HN 0.294 nan 8.270 nan 0.000 0.431 26 L N 0.140 121.385 121.223 0.036 0.000 2.046 26 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 26 L C 2.716 179.574 176.870 -0.021 0.000 1.077 26 L CA 1.347 56.198 54.840 0.018 0.000 0.747 26 L CB -0.653 41.376 42.059 -0.051 0.000 0.896 26 L HN 0.413 nan 8.230 nan 0.000 0.432 27 A N 0.265 123.062 122.820 -0.039 0.000 1.845 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 27 A C 2.179 179.743 177.584 -0.034 0.000 1.195 27 A CA 1.508 53.526 52.037 -0.032 0.000 0.616 27 A CB -0.734 18.254 19.000 -0.020 0.000 0.832 27 A HN 0.362 nan 8.150 nan 0.000 0.443 28 L N -0.763 120.395 121.223 -0.110 0.000 2.156 28 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 28 L C 2.350 179.113 176.870 -0.178 0.000 1.095 28 L CA 1.123 55.810 54.840 -0.256 0.000 0.770 28 L CB -0.796 40.813 42.059 -0.750 0.000 0.914 28 L HN 0.490 nan 8.230 nan 0.000 0.439 29 E N 0.346 120.501 120.200 -0.077 0.000 2.333 29 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 29 E C 2.095 178.707 176.600 0.020 0.000 1.007 29 E CA 1.353 57.771 56.400 0.031 0.000 0.845 29 E CB 0.044 29.790 29.700 0.076 0.000 0.766 29 E HN 0.523 nan 8.360 nan 0.000 0.507 30 S N -0.725 114.976 115.700 0.001 0.000 2.562 30 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 30 S C 1.637 176.244 174.600 0.012 0.000 0.975 30 S CA -0.028 58.177 58.200 0.009 0.000 0.918 30 S CB 0.085 63.284 63.200 -0.002 0.000 0.772 30 S HN 0.186 nan 8.310 nan 0.000 0.531 31 C N 1.342 120.643 119.300 0.003 0.000 2.884 31 C HA 0.698 5.158 4.460 -0.000 0.000 0.287 31 C C 1.949 176.941 174.990 0.003 0.000 1.310 31 C CA -0.269 58.756 59.018 0.012 0.000 1.725 31 C CB -0.960 26.782 27.740 0.003 0.000 2.060 31 C HN 0.822 nan 8.230 nan 0.000 0.618 32 G N 1.062 109.871 108.800 0.014 0.000 2.225 32 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.254 32 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.254 32 G C 0.321 175.248 174.900 0.044 0.000 0.988 32 G CA 0.263 45.379 45.100 0.028 0.000 0.625 32 G HN 0.916 nan 8.290 nan 0.000 0.527 33 A N 0.379 123.215 122.820 0.027 0.000 2.406 33 A HA 0.576 4.896 4.320 -0.000 0.000 0.243 33 A C 0.513 178.240 177.584 0.239 0.000 1.082 33 A CA 0.979 53.070 52.037 0.089 0.000 0.786 33 A CB 0.225 19.196 19.000 -0.048 0.000 1.029 33 A HN 1.389 nan 8.150 nan 0.000 0.495 34 E N 0.457 120.851 120.200 0.323 0.000 2.222 34 E HA 0.455 4.804 4.350 -0.000 0.000 0.267 34 E C -0.964 175.735 176.600 0.166 0.000 0.884 34 E CA -0.800 55.759 56.400 0.265 0.000 0.764 34 E CB 1.433 31.208 29.700 0.124 0.000 1.169 34 E HN 0.570 nan 8.360 nan 0.000 0.413 35 C N 3.877 123.111 119.300 -0.110 0.000 2.514 35 C HA 0.321 4.780 4.460 -0.000 0.000 0.392 35 C C 1.279 176.082 174.990 -0.311 0.000 1.294 35 C CA -0.003 58.623 59.018 -0.653 0.000 1.957 35 C CB -0.311 26.989 27.740 -0.733 0.000 2.541 35 C HN 0.724 nan 8.230 nan 0.000 0.569 36 V N 3.383 123.121 119.914 -0.295 0.000 3.556 36 V HA 0.389 4.508 4.120 -0.000 0.000 0.287 36 V C -0.223 175.864 176.094 -0.012 0.000 1.422 36 V CA 0.071 62.310 62.300 -0.103 0.000 1.038 36 V CB -0.790 31.014 31.823 -0.031 0.000 0.850 36 V HN 0.817 nan 8.190 nan 0.000 0.437 37 Y N 1.012 121.156 120.300 -0.260 0.000 2.521 37 Y HA 0.671 5.221 4.550 -0.000 0.000 0.332 37 Y C -0.978 174.778 175.900 -0.240 0.000 1.121 37 Y CA -0.432 57.539 58.100 -0.215 0.000 1.037 37 Y CB 2.000 40.331 38.460 -0.215 0.000 1.330 37 Y HN 0.200 nan 8.280 nan 0.000 0.452 38 S N 5.314 120.447 115.700 -0.946 0.000 2.547 38 S HA 0.581 5.051 4.470 -0.000 0.000 0.281 38 S C -1.717 172.314 174.600 -0.949 0.000 1.118 38 S CA -0.924 56.830 58.200 -0.742 0.000 0.947 38 S CB 2.087 65.001 63.200 -0.477 0.000 1.053 38 S HN 0.728 nan 8.310 nan 0.000 0.482 39 N N 1.046 119.369 118.700 -0.628 0.000 2.371 39 N HA 0.485 5.225 4.740 -0.000 0.000 0.291 39 N C -1.897 173.477 175.510 -0.227 0.000 1.053 39 N CA -0.078 52.716 53.050 -0.427 0.000 0.870 39 N CB 2.178 40.474 38.487 -0.319 0.000 1.503 39 N HN 0.869 nan 8.380 nan 0.000 0.485 40 E N 3.563 123.693 120.200 -0.117 0.000 2.506 40 E HA 0.151 4.501 4.350 -0.000 0.000 0.308 40 E C -0.276 176.432 176.600 0.180 0.000 0.931 40 E CA -0.660 55.769 56.400 0.047 0.000 0.800 40 E CB -0.048 29.651 29.700 -0.002 0.000 1.292 40 E HN 0.534 nan 8.360 nan 0.000 0.401 41 W N 4.387 125.712 121.300 0.043 0.000 3.003 41 W HA 0.342 5.002 4.660 -0.000 0.000 0.257 41 W C -0.027 176.514 176.519 0.036 0.000 1.308 41 W CA 0.049 57.415 57.345 0.034 0.000 1.529 41 W CB -0.336 29.156 29.460 0.053 0.000 1.115 41 W HN 0.500 nan 8.180 nan 0.000 0.659 42 D N 2.876 123.469 120.400 0.323 0.000 2.363 42 D HA -0.067 4.573 4.640 -0.000 0.000 0.263 42 D C 1.313 177.649 176.300 0.060 0.000 1.258 42 D CA 0.338 54.399 54.000 0.103 0.000 0.907 42 D CB 1.318 42.226 40.800 0.181 0.000 1.107 42 D HN -0.025 nan 8.370 nan 0.000 0.495 43 K N 3.708 124.080 120.400 -0.047 0.000 2.059 43 K HA -0.267 4.052 4.320 -0.000 0.000 0.212 43 K C 1.318 177.816 176.600 -0.169 0.000 1.050 43 K CA 1.755 57.945 56.287 -0.163 0.000 0.927 43 K CB -0.330 31.954 32.500 -0.361 0.000 0.714 43 K HN 0.522 nan 8.250 nan 0.000 0.447 44 Y N -0.368 119.903 120.300 -0.048 0.000 2.352 44 Y HA -0.004 4.545 4.550 -0.001 0.000 0.292 44 Y C 2.247 178.098 175.900 -0.082 0.000 1.136 44 Y CA 0.907 58.942 58.100 -0.108 0.000 1.227 44 Y CB -0.354 37.957 38.460 -0.248 0.000 0.991 44 Y HN 0.211 nan 8.280 nan 0.000 0.545 45 A N 0.068 122.964 122.820 0.126 0.000 1.898 45 A HA -0.152 4.167 4.320 -0.000 0.000 0.214 45 A C 2.019 179.698 177.584 0.159 0.000 1.183 45 A CA 1.042 53.155 52.037 0.127 0.000 0.622 45 A CB -0.520 18.562 19.000 0.137 0.000 0.824 45 A HN 0.481 nan 8.150 nan 0.000 0.444 46 Q N -0.466 119.400 119.800 0.110 0.000 2.291 46 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 46 Q C 1.830 177.911 176.000 0.135 0.000 0.976 46 Q CA 1.400 57.259 55.803 0.094 0.000 0.875 46 Q CB -0.109 28.649 28.738 0.033 0.000 0.927 46 Q HN 0.843 nan 8.270 nan 0.000 0.450 47 E N 0.415 120.687 120.200 0.120 0.000 2.051 47 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 47 E C 1.920 178.596 176.600 0.127 0.000 0.979 47 E CA 0.614 57.083 56.400 0.115 0.000 0.803 47 E CB 0.183 29.964 29.700 0.135 0.000 0.761 47 E HN 0.156 nan 8.360 nan 0.000 0.451 48 V N 0.327 120.348 119.914 0.178 0.000 2.809 48 V HA -0.174 3.945 4.120 -0.000 0.000 0.256 48 V C 1.690 177.797 176.094 0.022 0.000 1.080 48 V CA 1.442 63.794 62.300 0.087 0.000 1.102 48 V CB -0.415 31.481 31.823 0.122 0.000 0.705 48 V HN 0.406 nan 8.190 nan 0.000 0.475 49 Y N 1.965 122.281 120.300 0.027 0.000 2.130 49 Y HA -0.201 4.349 4.550 -0.001 0.000 0.287 49 Y C 2.559 178.466 175.900 0.012 0.000 1.124 49 Y CA 2.385 60.525 58.100 0.067 0.000 1.118 49 Y CB -0.285 38.286 38.460 0.186 0.000 0.994 49 Y HN 0.548 nan 8.280 nan 0.000 0.497 50 E N -0.371 119.997 120.200 0.279 0.000 2.463 50 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 50 E C 2.014 178.627 176.600 0.023 0.000 1.045 50 E CA 1.103 57.604 56.400 0.168 0.000 0.872 50 E CB -0.369 29.416 29.700 0.142 0.000 0.797 50 E HN 0.606 nan 8.360 nan 0.000 0.538 51 M N 0.490 120.057 119.600 -0.056 0.000 2.123 51 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 51 M C 1.701 177.879 176.300 -0.203 0.000 1.069 51 M CA 1.462 56.688 55.300 -0.124 0.000 1.133 51 M CB 0.110 32.613 32.600 -0.160 0.000 1.356 51 M HN 0.175 nan 8.290 nan 0.000 0.415 52 N N -0.430 118.047 118.700 -0.372 0.000 2.244 52 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 52 N C 1.449 176.778 175.510 -0.300 0.000 1.047 52 N CA 1.290 54.054 53.050 -0.477 0.000 0.870 52 N CB -0.346 37.614 38.487 -0.877 0.000 1.041 52 N HN 0.245 nan 8.380 nan 0.000 0.448 53 F N 0.752 120.642 119.950 -0.101 0.000 2.451 53 F HA 0.155 4.682 4.527 -0.000 0.000 0.299 53 F C 2.066 177.873 175.800 0.011 0.000 1.101 53 F CA 0.690 58.642 58.000 -0.080 0.000 1.436 53 F CB -0.870 37.977 39.000 -0.255 0.000 1.074 53 F HN 0.273 nan 8.300 nan 0.000 0.553 54 G N -0.239 108.653 108.800 0.154 0.000 2.217 54 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 54 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 54 G C 0.084 175.076 174.900 0.152 0.000 0.990 54 G CA 0.166 45.343 45.100 0.128 0.000 0.627 54 G HN 0.437 nan 8.290 nan 0.000 0.522 55 E N -0.239 120.105 120.200 0.241 0.000 2.277 55 E HA 0.651 5.000 4.350 -0.000 0.000 0.266 55 E C -0.495 176.242 176.600 0.229 0.000 0.901 55 E CA -1.027 55.495 56.400 0.204 0.000 0.782 55 E CB 1.960 31.774 29.700 0.189 0.000 1.228 55 E HN 0.169 nan 8.360 nan 0.000 0.424 56 K N 2.633 123.094 120.400 0.102 0.000 2.253 56 K HA 0.288 4.607 4.320 -0.000 0.000 0.277 56 K C -2.457 174.106 176.600 -0.062 0.000 1.053 56 K CA -2.031 54.285 56.287 0.048 0.000 0.892 56 K CB 0.546 33.064 32.500 0.030 0.000 1.102 56 K HN 0.200 nan 8.250 nan 0.000 0.469 57 P HA -0.100 nan 4.420 nan 0.000 0.269 57 P C -0.814 176.366 177.300 -0.199 0.000 1.211 57 P CA -0.049 62.846 63.100 -0.342 0.000 0.781 57 P CB 0.532 31.945 31.700 -0.478 0.000 0.877 58 E N 0.275 120.327 120.200 -0.247 0.000 2.373 58 E HA 0.301 4.651 4.350 -0.000 0.000 0.263 58 E C 1.064 177.644 176.600 -0.033 0.000 1.073 58 E CA -0.464 55.873 56.400 -0.104 0.000 0.894 58 E CB 0.421 30.086 29.700 -0.058 0.000 1.008 58 E HN 0.528 nan 8.360 nan 0.000 0.420 59 G N 1.906 110.732 108.800 0.043 0.000 2.313 59 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.283 59 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.283 59 G C -0.251 174.727 174.900 0.130 0.000 1.476 59 G CA -0.168 45.001 45.100 0.115 0.000 1.054 59 G HN 0.681 nan 8.290 nan 0.000 0.550 60 D N -0.541 119.970 120.400 0.186 0.000 2.520 60 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 60 D C 1.456 177.761 176.300 0.009 0.000 1.160 60 D CA 0.090 54.151 54.000 0.101 0.000 0.877 60 D CB 0.426 41.347 40.800 0.202 0.000 1.150 60 D HN 0.211 nan 8.370 nan 0.000 0.494 61 I N 2.708 123.236 120.570 -0.071 0.000 2.315 61 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 61 I C 1.612 177.726 176.117 -0.006 0.000 1.117 61 I CA 1.006 62.291 61.300 -0.025 0.000 1.404 61 I CB 0.067 38.054 38.000 -0.022 0.000 1.071 61 I HN 0.484 nan 8.210 nan 0.000 0.419 62 T N -0.861 113.683 114.554 -0.016 0.000 3.155 62 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 62 T C 1.310 176.030 174.700 0.033 0.000 1.160 62 T CA 0.639 62.753 62.100 0.023 0.000 1.075 62 T CB -0.249 68.633 68.868 0.025 0.000 0.921 62 T HN 0.499 nan 8.240 nan 0.000 0.533 63 Q N 0.189 120.007 119.800 0.031 0.000 2.194 63 Q HA 0.286 4.626 4.340 -0.000 0.000 0.214 63 Q C -0.452 175.565 176.000 0.029 0.000 0.838 63 Q CA -0.149 55.677 55.803 0.038 0.000 0.972 63 Q CB 0.993 29.763 28.738 0.053 0.000 1.131 63 Q HN 0.333 nan 8.270 nan 0.000 0.498 64 V N 2.350 122.275 119.914 0.018 0.000 2.370 64 V HA 0.145 4.264 4.120 -0.000 0.000 0.279 64 V C 0.025 176.104 176.094 -0.026 0.000 1.029 64 V CA -0.850 61.450 62.300 -0.000 0.000 0.870 64 V CB 1.342 33.169 31.823 0.007 0.000 0.984 64 V HN 0.235 nan 8.190 nan 0.000 0.451 65 N N 4.461 123.142 118.700 -0.032 0.000 2.452 65 N HA 0.015 4.754 4.740 -0.000 0.000 0.266 65 N C 1.439 176.904 175.510 -0.074 0.000 1.175 65 N CA -0.134 52.893 53.050 -0.039 0.000 0.945 65 N CB 1.162 39.632 38.487 -0.028 0.000 1.063 65 N HN 0.789 nan 8.380 nan 0.000 0.472 66 E N 4.144 124.300 120.200 -0.074 0.000 2.267 66 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 66 E C 0.152 176.699 176.600 -0.089 0.000 0.998 66 E CA 1.355 57.698 56.400 -0.095 0.000 0.830 66 E CB -0.134 29.515 29.700 -0.087 0.000 0.751 66 E HN 0.620 nan 8.360 nan 0.000 0.491 67 K N 0.758 121.116 120.400 -0.070 0.000 2.525 67 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 67 K C 1.468 178.023 176.600 -0.075 0.000 1.029 67 K CA 1.246 57.496 56.287 -0.062 0.000 1.029 67 K CB 0.081 32.555 32.500 -0.043 0.000 0.814 67 K HN 0.304 nan 8.250 nan 0.000 0.503 68 T N -1.970 112.522 114.554 -0.103 0.000 3.134 68 T HA 0.297 4.647 4.350 -0.000 0.000 0.260 68 T C 0.447 175.022 174.700 -0.208 0.000 1.027 68 T CA -0.377 61.651 62.100 -0.121 0.000 0.913 68 T CB -0.115 68.693 68.868 -0.100 0.000 1.046 68 T HN -0.067 nan 8.240 nan 0.000 0.553 69 I N 2.984 123.416 120.570 -0.232 0.000 2.304 69 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 69 I C -2.286 173.740 176.117 -0.152 0.000 1.018 69 I CA -2.864 58.228 61.300 -0.346 0.000 1.260 69 I CB 1.538 39.313 38.000 -0.374 0.000 1.390 69 I HN -0.027 nan 8.210 nan 0.000 0.475 70 P HA -0.120 nan 4.420 nan 0.000 0.269 70 P C -0.845 176.520 177.300 0.109 0.000 1.185 70 P CA 0.159 63.253 63.100 -0.010 0.000 0.769 70 P CB 0.337 32.033 31.700 -0.006 0.000 0.809 71 D N 2.374 122.805 120.400 0.050 0.000 2.425 71 D HA 0.064 4.703 4.640 -0.000 0.000 0.247 71 D C 0.379 176.730 176.300 0.086 0.000 1.147 71 D CA 0.967 54.973 54.000 0.009 0.000 0.879 71 D CB 0.098 40.886 40.800 -0.020 0.000 1.179 71 D HN 0.527 nan 8.370 nan 0.000 0.456 72 H N -0.607 118.460 119.070 -0.003 0.000 3.037 72 H HA 0.301 4.857 4.556 -0.000 0.000 0.355 72 H C -0.641 174.712 175.328 0.041 0.000 1.263 72 H CA -0.675 55.387 56.048 0.022 0.000 1.129 72 H CB 1.430 31.203 29.762 0.018 0.000 1.861 72 H HN 0.203 nan 8.280 nan 0.000 0.546 73 D N 0.805 121.296 120.400 0.151 0.000 2.338 73 D HA 0.222 4.862 4.640 -0.000 0.000 0.208 73 D C 0.453 176.843 176.300 0.150 0.000 0.997 73 D CA 0.690 54.746 54.000 0.094 0.000 0.880 73 D CB 1.479 42.330 40.800 0.085 0.000 0.980 73 D HN 0.363 nan 8.370 nan 0.000 0.509 74 I N 1.318 122.039 120.570 0.252 0.000 2.545 74 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 74 I C -0.911 175.376 176.117 0.284 0.000 1.040 74 I CA -0.860 60.575 61.300 0.224 0.000 1.068 74 I CB 3.150 41.244 38.000 0.157 0.000 1.251 74 I HN -0.216 nan 8.210 nan 0.000 0.424 75 L N 5.990 127.323 121.223 0.183 0.000 2.319 75 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 75 L C -1.116 175.743 176.870 -0.019 0.000 1.005 75 L CA -0.090 54.793 54.840 0.071 0.000 0.828 75 L CB 0.978 43.079 42.059 0.070 0.000 1.227 75 L HN 0.688 nan 8.230 nan 0.000 0.415 76 C N 4.716 123.944 119.300 -0.119 0.000 2.329 76 C HA 0.904 5.364 4.460 -0.000 0.000 0.329 76 C C 0.308 175.025 174.990 -0.454 0.000 1.275 76 C CA -0.444 58.306 59.018 -0.446 0.000 1.726 76 C CB 0.546 27.963 27.740 -0.538 0.000 2.291 76 C HN 0.899 nan 8.230 nan 0.000 0.514 77 A N 2.116 124.647 122.820 -0.481 0.000 2.604 77 A HA 0.622 4.942 4.320 -0.000 0.000 0.285 77 A C -0.133 177.622 177.584 0.284 0.000 1.095 77 A CA -0.117 51.895 52.037 -0.041 0.000 0.842 77 A CB 0.183 19.222 19.000 0.066 0.000 1.385 77 A HN 1.138 nan 8.150 nan 0.000 0.404 78 G N 2.644 111.711 108.800 0.445 0.000 3.058 78 G HA2 0.508 4.468 3.960 -0.000 0.000 0.316 78 G HA3 0.508 4.468 3.960 -0.000 0.000 0.316 78 G C -0.008 175.123 174.900 0.385 0.000 0.951 78 G CA -0.322 45.051 45.100 0.454 0.000 1.535 78 G HN 0.987 nan 8.290 nan 0.000 0.500 79 F N 1.661 121.708 119.950 0.163 0.000 2.370 79 F HA 0.755 5.282 4.527 -0.000 0.000 0.319 79 F C -2.640 173.047 175.800 -0.188 0.000 1.129 79 F CA -4.127 53.785 58.000 -0.147 0.000 1.109 79 F CB 0.120 39.102 39.000 -0.031 0.000 1.262 79 F HN 0.001 nan 8.300 nan 0.000 0.534 80 P HA 0.156 nan 4.420 nan 0.000 0.287 80 P C -0.825 176.258 177.300 -0.361 0.000 1.281 80 P CA -0.645 62.243 63.100 -0.353 0.000 0.781 80 P CB 0.851 32.410 31.700 -0.235 0.000 0.903 81 C N 5.214 124.280 119.300 -0.389 0.000 2.648 81 C HA 0.184 4.643 4.460 -0.000 0.000 0.415 81 C C -0.188 174.619 174.990 -0.305 0.000 1.366 81 C CA 0.412 59.237 59.018 -0.321 0.000 1.756 81 C CB -1.740 25.834 27.740 -0.276 0.000 2.549 81 C HN 0.524 nan 8.230 nan 0.000 0.597 82 Q N 3.809 123.405 119.800 -0.340 0.000 2.421 82 Q HA 0.641 4.981 4.340 -0.000 0.000 0.280 82 Q C -0.582 175.122 176.000 -0.493 0.000 1.085 82 Q CA -0.653 54.946 55.803 -0.340 0.000 0.807 82 Q CB 2.097 30.688 28.738 -0.245 0.000 1.405 82 Q HN 0.914 nan 8.270 nan 0.000 0.419 83 A N 1.181 123.847 122.820 -0.256 0.000 2.351 83 A HA 0.637 4.957 4.320 -0.000 0.000 0.257 83 A C -1.066 176.374 177.584 -0.241 0.000 1.087 83 A CA -0.056 51.908 52.037 -0.122 0.000 0.798 83 A CB 0.172 19.217 19.000 0.076 0.000 1.033 83 A HN 0.498 nan 8.150 nan 0.000 0.488 84 F N 0.594 120.576 119.950 0.053 0.000 2.450 84 F HA 0.404 4.931 4.527 -0.000 0.000 0.332 84 F C 1.100 176.910 175.800 0.015 0.000 1.093 84 F CA -0.357 57.664 58.000 0.035 0.000 1.003 84 F CB 1.989 41.012 39.000 0.039 0.000 1.151 84 F HN 0.492 nan 8.300 nan 0.000 0.474 85 S N 3.281 119.103 115.700 0.203 0.000 3.729 85 S HA 0.507 4.977 4.470 -0.000 0.000 0.235 85 S C -0.455 174.198 174.600 0.089 0.000 1.367 85 S CA -0.466 57.796 58.200 0.103 0.000 0.907 85 S CB -0.996 62.238 63.200 0.057 0.000 1.471 85 S HN 0.504 nan 8.310 nan 0.000 0.476 86 I N 2.624 123.249 120.570 0.091 0.000 2.388 86 I HA 0.224 4.394 4.170 -0.000 0.000 0.281 86 I C 0.108 176.240 176.117 0.025 0.000 1.046 86 I CA -0.374 60.952 61.300 0.043 0.000 1.187 86 I CB 1.114 39.127 38.000 0.022 0.000 1.351 86 I HN 0.501 nan 8.210 nan 0.000 0.472 87 S N 3.277 118.987 115.700 0.017 0.000 2.754 87 S HA 0.292 4.762 4.470 -0.000 0.000 0.247 87 S C 0.690 175.294 174.600 0.007 0.000 1.031 87 S CA -0.524 57.682 58.200 0.011 0.000 1.014 87 S CB 0.853 64.059 63.200 0.010 0.000 0.918 87 S HN 0.739 nan 8.310 nan 0.000 0.519 88 G N 1.563 110.366 108.800 0.005 0.000 2.583 88 G HA2 0.407 4.367 3.960 -0.000 0.000 0.280 88 G HA3 0.407 4.367 3.960 -0.000 0.000 0.280 88 G C -0.697 174.206 174.900 0.004 0.000 1.376 88 G CA -1.128 43.974 45.100 0.004 0.000 1.043 88 G HN 0.366 nan 8.290 nan 0.000 0.538 89 K N 1.353 121.758 120.400 0.008 0.000 2.160 89 K HA 0.070 4.390 4.320 -0.000 0.000 0.263 89 K C 0.721 177.325 176.600 0.006 0.000 1.120 89 K CA 0.250 56.542 56.287 0.009 0.000 1.115 89 K CB -0.207 32.302 32.500 0.015 0.000 0.971 89 K HN 0.630 nan 8.250 nan 0.000 0.400 90 Q N 0.541 120.343 119.800 0.003 0.000 2.049 90 Q HA -0.288 4.052 4.340 -0.000 0.000 0.409 90 Q C -0.253 175.742 176.000 -0.009 0.000 0.726 90 Q CA 1.485 57.288 55.803 0.000 0.000 0.896 90 Q CB -0.594 28.146 28.738 0.004 0.000 3.134 90 Q HN 0.562 nan 8.270 nan 0.000 0.836 91 K N 0.442 120.835 120.400 -0.011 0.000 2.395 91 K HA 0.812 5.132 4.320 -0.000 0.000 0.247 91 K C -0.035 176.557 176.600 -0.013 0.000 0.973 91 K CA 0.244 56.512 56.287 -0.032 0.000 0.828 91 K CB 2.096 34.571 32.500 -0.041 0.000 1.272 91 K HN 0.873 nan 8.250 nan 0.000 0.439 92 G N -0.047 108.738 108.800 -0.025 0.000 2.337 92 G HA2 0.031 3.990 3.960 -0.000 0.000 0.298 92 G HA3 0.031 3.990 3.960 -0.000 0.000 0.298 92 G C -0.124 174.821 174.900 0.075 0.000 1.335 92 G CA -0.673 44.452 45.100 0.042 0.000 0.875 92 G HN 0.357 nan 8.290 nan 0.000 0.579 93 F N 0.837 120.780 119.950 -0.012 0.000 2.032 93 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 93 F C 2.744 178.580 175.800 0.061 0.000 1.125 93 F CA 2.931 60.937 58.000 0.011 0.000 1.202 93 F CB 0.160 39.161 39.000 0.002 0.000 0.958 93 F HN 0.491 nan 8.300 nan 0.000 0.491 94 E N 0.074 120.450 120.200 0.293 0.000 2.171 94 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 94 E C 1.529 178.129 176.600 0.001 0.000 0.997 94 E CA 1.518 58.013 56.400 0.158 0.000 0.810 94 E CB -0.734 29.067 29.700 0.169 0.000 0.738 94 E HN 0.563 nan 8.360 nan 0.000 0.467 95 D N -0.060 120.325 120.400 -0.024 0.000 2.379 95 D HA -0.011 4.629 4.640 -0.000 0.000 0.243 95 D C 1.265 177.482 176.300 -0.138 0.000 1.088 95 D CA 0.314 54.267 54.000 -0.078 0.000 0.925 95 D CB 0.054 40.796 40.800 -0.097 0.000 0.888 95 D HN -0.065 nan 8.370 nan 0.000 0.529 96 S N -0.485 115.150 115.700 -0.108 0.000 2.483 96 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 96 S C 0.739 175.341 174.600 0.003 0.000 1.030 96 S CA -0.328 57.881 58.200 0.016 0.000 0.925 96 S CB 0.471 63.730 63.200 0.097 0.000 0.795 96 S HN 0.198 nan 8.310 nan 0.000 0.511 97 R N 0.774 121.057 120.500 -0.362 0.000 2.500 97 R HA 0.163 4.503 4.340 -0.000 0.000 0.281 97 R C 1.311 177.436 176.300 -0.291 0.000 0.953 97 R CA 1.010 56.678 56.100 -0.719 0.000 1.108 97 R CB -0.215 29.673 30.300 -0.687 0.000 0.901 97 R HN 0.442 nan 8.270 nan 0.000 0.410 98 G N 1.924 110.558 108.800 -0.275 0.000 2.232 98 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 98 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 98 G C 0.205 175.108 174.900 0.006 0.000 0.996 98 G CA 0.173 45.218 45.100 -0.091 0.000 0.626 98 G HN 0.606 nan 8.290 nan 0.000 0.509 99 T N 0.637 115.246 114.554 0.091 0.000 2.912 99 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 99 T C 1.629 176.451 174.700 0.203 0.000 0.989 99 T CA -0.299 61.904 62.100 0.172 0.000 0.995 99 T CB 1.901 71.000 68.868 0.384 0.000 1.077 99 T HN 0.078 nan 8.240 nan 0.000 0.531 100 L N 0.206 121.540 121.223 0.184 0.000 2.270 100 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 100 L C 2.146 179.186 176.870 0.284 0.000 1.104 100 L CA 0.707 55.651 54.840 0.175 0.000 0.804 100 L CB -0.304 41.762 42.059 0.012 0.000 0.937 100 L HN 0.593 nan 8.230 nan 0.000 0.450 101 F N 0.505 120.568 119.950 0.187 0.000 2.202 101 F HA -0.307 4.219 4.527 -0.001 0.000 0.301 101 F C 2.195 178.035 175.800 0.066 0.000 1.082 101 F CA 1.229 59.268 58.000 0.064 0.000 1.313 101 F CB -0.519 38.582 39.000 0.169 0.000 1.024 101 F HN 0.046 nan 8.300 nan 0.000 0.495 102 F N 1.514 121.373 119.950 -0.151 0.000 2.154 102 F HA -0.257 4.269 4.527 -0.001 0.000 0.301 102 F C 2.196 177.801 175.800 -0.326 0.000 1.087 102 F CA 2.223 60.020 58.000 -0.340 0.000 1.274 102 F CB -0.675 38.228 39.000 -0.163 0.000 1.009 102 F HN -0.005 nan 8.300 nan 0.000 0.485 103 D N 0.486 120.799 120.400 -0.144 0.000 2.144 103 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 103 D C 2.531 178.662 176.300 -0.282 0.000 0.978 103 D CA 1.546 55.435 54.000 -0.185 0.000 0.833 103 D CB -0.272 40.547 40.800 0.031 0.000 0.961 103 D HN 0.375 nan 8.370 nan 0.000 0.470 104 I N 1.555 121.950 120.570 -0.292 0.000 2.099 104 I HA -0.287 3.882 4.170 -0.000 0.000 0.239 104 I C 2.653 178.524 176.117 -0.409 0.000 1.066 104 I CA 1.173 62.286 61.300 -0.312 0.000 1.324 104 I CB -0.280 37.537 38.000 -0.305 0.000 1.037 104 I HN -0.078 nan 8.210 nan 0.000 0.401 105 A N 1.614 124.040 122.820 -0.657 0.000 1.917 105 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 105 A C 2.341 179.703 177.584 -0.369 0.000 1.182 105 A CA 2.237 53.938 52.037 -0.560 0.000 0.633 105 A CB -0.837 17.668 19.000 -0.825 0.000 0.819 105 A HN 0.569 nan 8.150 nan 0.000 0.448 106 R N -0.470 119.691 120.500 -0.564 0.000 2.189 106 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 106 R C 1.653 177.831 176.300 -0.204 0.000 1.092 106 R CA 1.663 57.535 56.100 -0.380 0.000 0.989 106 R CB -0.537 29.418 30.300 -0.574 0.000 0.876 106 R HN 0.496 nan 8.270 nan 0.000 0.457 107 I N 0.872 121.314 120.570 -0.212 0.000 2.716 107 I HA -0.119 4.051 4.170 -0.000 0.000 0.259 107 I C 2.044 178.117 176.117 -0.073 0.000 1.172 107 I CA 0.332 61.556 61.300 -0.125 0.000 1.478 107 I CB 0.220 38.142 38.000 -0.130 0.000 1.104 107 I HN -0.026 nan 8.210 nan 0.000 0.439 108 V N 0.856 120.706 119.914 -0.105 0.000 2.283 108 V HA -0.245 3.874 4.120 -0.000 0.000 0.243 108 V C 2.578 178.659 176.094 -0.022 0.000 1.039 108 V CA 1.739 63.993 62.300 -0.076 0.000 1.016 108 V CB -0.694 31.020 31.823 -0.182 0.000 0.650 108 V HN 0.410 nan 8.190 nan 0.000 0.449 109 R N -0.272 120.216 120.500 -0.019 0.000 2.170 109 R HA -0.214 4.125 4.340 -0.000 0.000 0.242 109 R C 2.058 178.338 176.300 -0.033 0.000 1.145 109 R CA 1.743 57.832 56.100 -0.017 0.000 0.984 109 R CB -0.027 30.259 30.300 -0.023 0.000 0.869 109 R HN 0.514 nan 8.270 nan 0.000 0.455 110 E N -0.771 119.406 120.200 -0.038 0.000 2.389 110 E HA -0.019 4.330 4.350 -0.000 0.000 0.199 110 E C 0.989 177.561 176.600 -0.047 0.000 0.978 110 E CA 0.438 56.812 56.400 -0.043 0.000 0.912 110 E CB 0.620 30.291 29.700 -0.048 0.000 0.907 110 E HN 0.073 nan 8.360 nan 0.000 0.494 111 K N 0.484 120.854 120.400 -0.051 0.000 2.380 111 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 111 K C -0.442 176.083 176.600 -0.125 0.000 1.070 111 K CA 0.086 56.313 56.287 -0.100 0.000 1.040 111 K CB 0.513 32.949 32.500 -0.108 0.000 0.903 111 K HN -0.136 nan 8.250 nan 0.000 0.549 112 K N 1.273 121.651 120.400 -0.036 0.000 4.838 112 K HA -0.171 4.148 4.320 -0.000 0.000 0.300 112 K C -2.707 173.897 176.600 0.006 0.000 0.861 112 K CA 0.014 56.326 56.287 0.041 0.000 0.929 112 K CB -1.162 31.347 32.500 0.015 0.000 1.772 112 K HN 0.148 nan 8.250 nan 0.000 0.422 113 P HA 0.083 nan 4.420 nan 0.000 0.276 113 P C 0.261 177.654 177.300 0.155 0.000 1.244 113 P CA -0.552 62.557 63.100 0.016 0.000 0.801 113 P CB 0.824 32.572 31.700 0.078 0.000 1.006 114 K N -0.143 120.320 120.400 0.106 0.000 2.103 114 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 114 K C 0.238 176.961 176.600 0.205 0.000 1.052 114 K CA 0.971 57.331 56.287 0.123 0.000 0.945 114 K CB -0.051 32.503 32.500 0.090 0.000 0.722 114 K HN 0.226 nan 8.250 nan 0.000 0.443 115 V N 0.982 120.981 119.914 0.142 0.000 2.823 115 V HA 0.358 4.478 4.120 -0.000 0.000 0.312 115 V C -0.646 175.464 176.094 0.026 0.000 1.072 115 V CA -1.127 61.175 62.300 0.004 0.000 0.937 115 V CB 2.271 33.980 31.823 -0.190 0.000 1.013 115 V HN -0.240 nan 8.190 nan 0.000 0.430 116 V N 3.800 123.690 119.914 -0.039 0.000 2.483 116 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 116 V C -1.199 174.929 176.094 0.057 0.000 1.027 116 V CA -0.347 61.948 62.300 -0.008 0.000 0.855 116 V CB 1.686 33.452 31.823 -0.095 0.000 0.995 116 V HN 0.704 nan 8.190 nan 0.000 0.424 117 F N 6.698 126.583 119.950 -0.108 0.000 2.427 117 F HA 0.820 5.347 4.527 -0.000 0.000 0.348 117 F C -0.361 175.414 175.800 -0.042 0.000 1.125 117 F CA -1.501 56.457 58.000 -0.070 0.000 0.989 117 F CB 1.531 40.482 39.000 -0.082 0.000 1.165 117 F HN 0.412 nan 8.300 nan 0.000 0.442 118 M N 4.052 123.814 119.600 0.269 0.000 2.691 118 M HA 0.533 5.012 4.480 -0.000 0.000 0.293 118 M C -1.391 175.039 176.300 0.217 0.000 1.259 118 M CA -0.848 54.570 55.300 0.197 0.000 0.827 118 M CB 3.244 35.999 32.600 0.258 0.000 1.753 118 M HN 0.523 nan 8.290 nan 0.000 0.465 119 E N 0.380 120.679 120.200 0.165 0.000 2.392 119 E HA 0.668 5.018 4.350 -0.000 0.000 0.279 119 E C -1.851 174.602 176.600 -0.245 0.000 0.964 119 E CA -0.819 55.510 56.400 -0.118 0.000 0.777 119 E CB 1.955 31.522 29.700 -0.222 0.000 1.249 119 E HN 0.611 nan 8.360 nan 0.000 0.449 120 N N 0.348 118.796 118.700 -0.419 0.000 3.106 120 N HA 0.308 5.048 4.740 -0.000 0.000 0.253 120 N C -1.389 173.930 175.510 -0.319 0.000 1.506 120 N CA -0.454 52.327 53.050 -0.448 0.000 0.876 120 N CB 2.075 40.127 38.487 -0.724 0.000 1.452 120 N HN 0.421 nan 8.380 nan 0.000 0.542 121 V N 1.903 121.700 119.914 -0.196 0.000 3.237 121 V HA 0.033 4.152 4.120 -0.000 0.000 0.305 121 V C 1.770 177.838 176.094 -0.044 0.000 1.096 121 V CA 0.658 62.895 62.300 -0.105 0.000 1.130 121 V CB 0.763 32.548 31.823 -0.062 0.000 1.048 121 V HN 0.892 nan 8.190 nan 0.000 0.484 122 K N 2.716 123.099 120.400 -0.029 0.000 2.152 122 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 122 K C 0.950 177.585 176.600 0.058 0.000 1.048 122 K CA 2.497 58.786 56.287 0.005 0.000 0.933 122 K CB -0.393 32.106 32.500 -0.000 0.000 0.721 122 K HN 0.717 nan 8.250 nan 0.000 0.447 123 N N -0.088 118.652 118.700 0.067 0.000 2.575 123 N HA 0.107 4.847 4.740 -0.000 0.000 0.275 123 N C -0.252 175.336 175.510 0.129 0.000 1.202 123 N CA -0.359 52.742 53.050 0.085 0.000 0.945 123 N CB 0.137 38.659 38.487 0.059 0.000 1.247 123 N HN 0.203 nan 8.380 nan 0.000 0.510 124 F N 0.928 120.874 119.950 -0.006 0.000 2.374 124 F HA 0.299 4.826 4.527 -0.001 0.000 0.291 124 F C 2.073 177.909 175.800 0.060 0.000 1.084 124 F CA 0.239 58.236 58.000 -0.007 0.000 1.413 124 F CB 0.063 39.026 39.000 -0.062 0.000 1.099 124 F HN 0.100 nan 8.300 nan 0.000 0.534 125 A N -0.872 122.143 122.820 0.326 0.000 2.172 125 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 125 A C 1.958 179.600 177.584 0.098 0.000 1.154 125 A CA 1.722 53.899 52.037 0.234 0.000 0.701 125 A CB -0.753 18.371 19.000 0.206 0.000 0.789 125 A HN 0.373 nan 8.150 nan 0.000 0.465 126 S N -1.640 114.099 115.700 0.065 0.000 2.578 126 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 126 S C 0.527 175.126 174.600 -0.002 0.000 1.022 126 S CA -0.610 57.607 58.200 0.030 0.000 0.967 126 S CB -0.219 63.001 63.200 0.034 0.000 0.914 126 S HN 0.744 nan 8.310 nan 0.000 0.515 127 H N 3.127 122.122 119.070 -0.124 0.000 3.064 127 H HA -0.043 4.512 4.556 -0.001 0.000 0.329 127 H C -0.019 175.233 175.328 -0.126 0.000 1.020 127 H CA 1.285 57.240 56.048 -0.154 0.000 1.402 127 H CB 0.199 29.794 29.762 -0.278 0.000 1.379 127 H HN 0.085 nan 8.280 nan 0.000 0.594 128 D N 3.569 123.640 120.400 -0.547 0.000 2.697 128 D HA -0.258 4.382 4.640 -0.000 0.000 0.235 128 D C -0.280 175.932 176.300 -0.147 0.000 1.167 128 D CA 1.444 55.240 54.000 -0.341 0.000 0.656 128 D CB -1.761 38.856 40.800 -0.304 0.000 1.025 128 D HN 0.896 nan 8.370 nan 0.000 0.419 129 N N -0.698 117.935 118.700 -0.112 0.000 2.707 129 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 129 N C 1.221 176.712 175.510 -0.032 0.000 0.998 129 N CA 1.532 54.549 53.050 -0.056 0.000 0.751 129 N CB -0.998 37.461 38.487 -0.046 0.000 0.920 129 N HN 0.750 nan 8.380 nan 0.000 0.539 130 G N 0.034 108.817 108.800 -0.029 0.000 2.284 130 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.247 130 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.247 130 G C 0.708 175.608 174.900 0.001 0.000 1.012 130 G CA 0.405 45.503 45.100 -0.003 0.000 0.618 130 G HN 0.715 nan 8.290 nan 0.000 0.521 131 N N 0.747 119.445 118.700 -0.003 0.000 2.521 131 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 131 N C 1.426 176.979 175.510 0.073 0.000 1.146 131 N CA 1.484 54.549 53.050 0.024 0.000 0.893 131 N CB -0.209 38.292 38.487 0.024 0.000 0.975 131 N HN 0.413 nan 8.380 nan 0.000 0.451 132 T N 1.218 115.798 114.554 0.043 0.000 2.866 132 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 132 T C 1.889 176.598 174.700 0.015 0.000 1.033 132 T CA 0.193 62.339 62.100 0.077 0.000 1.145 132 T CB -0.132 68.647 68.868 -0.149 0.000 0.866 132 T HN 0.102 nan 8.240 nan 0.000 0.434 133 L N 1.837 123.021 121.223 -0.066 0.000 1.971 133 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 133 L C 2.440 179.348 176.870 0.064 0.000 1.072 133 L CA 1.922 56.844 54.840 0.137 0.000 0.758 133 L CB -0.664 41.509 42.059 0.189 0.000 0.889 133 L HN 0.114 nan 8.230 nan 0.000 0.433 134 E N -0.395 119.822 120.200 0.029 0.000 2.136 134 E HA -0.280 4.070 4.350 -0.000 0.000 0.208 134 E C 2.162 178.721 176.600 -0.069 0.000 1.035 134 E CA 2.259 58.651 56.400 -0.014 0.000 0.838 134 E CB -0.581 29.119 29.700 -0.001 0.000 0.748 134 E HN 0.521 nan 8.360 nan 0.000 0.459 135 V N 0.754 120.621 119.914 -0.079 0.000 2.343 135 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 135 V C 2.572 178.563 176.094 -0.170 0.000 1.051 135 V CA 1.507 63.697 62.300 -0.183 0.000 1.036 135 V CB -0.531 31.023 31.823 -0.448 0.000 0.654 135 V HN 0.079 nan 8.190 nan 0.000 0.451 136 V N 0.043 119.854 119.914 -0.171 0.000 2.515 136 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 136 V C 2.358 178.224 176.094 -0.380 0.000 1.058 136 V CA 2.181 64.304 62.300 -0.294 0.000 1.064 136 V CB -0.724 30.899 31.823 -0.334 0.000 0.675 136 V HN 0.577 nan 8.190 nan 0.000 0.461 137 K N 0.978 121.090 120.400 -0.480 0.000 1.984 137 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 137 K C 1.914 178.330 176.600 -0.306 0.000 1.046 137 K CA 2.033 57.899 56.287 -0.701 0.000 0.934 137 K CB -0.287 31.958 32.500 -0.426 0.000 0.717 137 K HN 0.571 nan 8.250 nan 0.000 0.438 138 N N -0.507 118.104 118.700 -0.149 0.000 2.364 138 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 138 N C 1.289 176.799 175.510 0.001 0.000 1.022 138 N CA 1.330 54.349 53.050 -0.052 0.000 0.883 138 N CB 0.031 38.499 38.487 -0.032 0.000 0.965 138 N HN 0.239 nan 8.380 nan 0.000 0.438 139 T N 0.852 115.415 114.554 0.014 0.000 2.812 139 T HA 0.001 4.350 4.350 -0.000 0.000 0.264 139 T C 1.898 176.667 174.700 0.116 0.000 1.042 139 T CA 0.729 62.899 62.100 0.116 0.000 1.140 139 T CB 0.027 69.015 68.868 0.200 0.000 0.870 139 T HN 0.133 nan 8.240 nan 0.000 0.445 140 M N 1.859 121.493 119.600 0.056 0.000 2.086 140 M HA -0.011 4.469 4.480 -0.000 0.000 0.261 140 M C 1.956 178.356 176.300 0.166 0.000 1.067 140 M CA 1.319 56.669 55.300 0.084 0.000 1.116 140 M CB -1.636 31.010 32.600 0.076 0.000 1.348 140 M HN 0.300 nan 8.290 nan 0.000 0.407 141 N N 0.011 118.773 118.700 0.103 0.000 2.094 141 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 141 N C 1.602 177.178 175.510 0.109 0.000 1.023 141 N CA 1.371 54.489 53.050 0.114 0.000 0.857 141 N CB -0.097 38.428 38.487 0.062 0.000 1.013 141 N HN 0.482 nan 8.380 nan 0.000 0.426 142 E N 0.580 120.835 120.200 0.092 0.000 2.110 142 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 142 E C 1.356 177.998 176.600 0.071 0.000 0.988 142 E CA 0.694 57.134 56.400 0.067 0.000 0.804 142 E CB -0.019 29.719 29.700 0.062 0.000 0.745 142 E HN 0.422 nan 8.360 nan 0.000 0.458 143 L N 0.795 122.102 121.223 0.140 0.000 2.627 143 L HA 0.004 4.343 4.340 -0.000 0.000 0.233 143 L C -0.111 176.941 176.870 0.303 0.000 1.144 143 L CA -0.048 54.906 54.840 0.189 0.000 0.892 143 L CB -0.114 42.060 42.059 0.191 0.000 1.039 143 L HN 0.057 nan 8.230 nan 0.000 0.442 144 D N -0.521 120.003 120.400 0.207 0.000 2.800 144 D HA -0.209 4.431 4.640 -0.000 0.000 0.248 144 D C -1.076 175.194 176.300 -0.051 0.000 1.091 144 D CA 0.743 54.781 54.000 0.064 0.000 0.746 144 D CB -1.054 39.720 40.800 -0.043 0.000 1.062 144 D HN 0.165 nan 8.370 nan 0.000 0.431 145 Y N -0.550 119.797 120.300 0.080 0.000 2.512 145 Y HA 0.488 5.037 4.550 -0.000 0.000 0.348 145 Y C 0.842 176.830 175.900 0.146 0.000 0.990 145 Y CA -0.700 57.471 58.100 0.119 0.000 1.033 145 Y CB 1.614 40.154 38.460 0.133 0.000 1.259 145 Y HN -0.015 nan 8.280 nan 0.000 0.461 146 S N 1.124 116.999 115.700 0.293 0.000 2.614 146 S HA 0.554 5.023 4.470 -0.000 0.000 0.265 146 S C -1.040 173.699 174.600 0.232 0.000 1.303 146 S CA -0.450 57.881 58.200 0.218 0.000 1.000 146 S CB 0.967 64.326 63.200 0.265 0.000 0.935 146 S HN 0.480 nan 8.310 nan 0.000 0.551 147 F N 1.641 121.498 119.950 -0.154 0.000 2.716 147 F HA 0.391 4.918 4.527 -0.001 0.000 0.354 147 F C -1.008 174.661 175.800 -0.219 0.000 1.168 147 F CA -0.625 57.312 58.000 -0.106 0.000 1.045 147 F CB 0.956 39.968 39.000 0.020 0.000 1.311 147 F HN 0.722 nan 8.300 nan 0.000 0.477 148 H N 3.833 122.706 119.070 -0.328 0.000 2.459 148 H HA 0.844 5.400 4.556 -0.001 0.000 0.332 148 H C -0.685 174.564 175.328 -0.132 0.000 1.094 148 H CA -0.729 55.280 56.048 -0.065 0.000 1.224 148 H CB 1.640 31.495 29.762 0.155 0.000 1.449 148 H HN 0.656 nan 8.280 nan 0.000 0.484 149 A N 3.002 125.926 122.820 0.173 0.000 2.488 149 A HA 0.660 4.979 4.320 -0.000 0.000 0.298 149 A C -1.084 176.532 177.584 0.054 0.000 1.044 149 A CA -0.773 51.339 52.037 0.124 0.000 0.693 149 A CB 1.610 20.617 19.000 0.013 0.000 1.272 149 A HN 0.630 nan 8.150 nan 0.000 0.402 150 K N 1.400 121.674 120.400 -0.210 0.000 2.551 150 K HA 0.604 4.924 4.320 -0.000 0.000 0.269 150 K C -1.844 174.624 176.600 -0.221 0.000 0.949 150 K CA -0.559 55.501 56.287 -0.379 0.000 0.849 150 K CB 2.363 34.238 32.500 -1.042 0.000 1.411 150 K HN 0.485 nan 8.250 nan 0.000 0.432 151 V N 4.875 124.721 119.914 -0.113 0.000 2.364 151 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 151 V C -0.305 175.785 176.094 -0.007 0.000 1.036 151 V CA -0.545 61.741 62.300 -0.022 0.000 0.880 151 V CB 0.824 32.647 31.823 0.001 0.000 0.991 151 V HN 0.550 nan 8.190 nan 0.000 0.460 152 L N 4.468 125.741 121.223 0.084 0.000 2.342 152 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 152 L C -0.158 176.777 176.870 0.110 0.000 1.008 152 L CA -0.627 54.252 54.840 0.066 0.000 0.818 152 L CB 2.062 44.062 42.059 -0.098 0.000 1.296 152 L HN 0.497 nan 8.230 nan 0.000 0.427 153 N N 0.976 119.740 118.700 0.108 0.000 2.424 153 N HA 0.341 5.080 4.740 -0.000 0.000 0.271 153 N C 0.432 176.002 175.510 0.100 0.000 0.985 153 N CA -0.233 52.863 53.050 0.077 0.000 0.921 153 N CB 2.155 40.664 38.487 0.036 0.000 1.149 153 N HN 0.729 nan 8.380 nan 0.000 0.492 154 A N 3.387 126.242 122.820 0.059 0.000 2.131 154 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 154 A C 1.824 179.391 177.584 -0.029 0.000 1.158 154 A CA 1.231 53.291 52.037 0.039 0.000 0.665 154 A CB -0.601 18.410 19.000 0.017 0.000 0.795 154 A HN 0.759 nan 8.150 nan 0.000 0.460 155 L N -3.470 117.715 121.223 -0.063 0.000 2.478 155 L HA 0.140 4.479 4.340 -0.000 0.000 0.223 155 L C 0.808 177.523 176.870 -0.258 0.000 1.140 155 L CA 1.702 56.458 54.840 -0.140 0.000 0.842 155 L CB -0.254 41.744 42.059 -0.101 0.000 0.953 155 L HN 0.004 nan 8.230 nan 0.000 0.452 156 D N -0.875 119.361 120.400 -0.272 0.000 2.340 156 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 156 D C 0.097 175.615 176.300 -1.303 0.000 1.039 156 D CA 0.753 54.377 54.000 -0.626 0.000 0.866 156 D CB 0.183 40.665 40.800 -0.530 0.000 0.913 156 D HN 0.531 nan 8.370 nan 0.000 0.523 157 Y N -0.862 119.009 120.300 -0.714 0.000 2.672 157 Y HA 0.373 4.923 4.550 -0.001 0.000 0.272 157 Y C 1.499 177.018 175.900 -0.634 0.000 1.055 157 Y CA -0.426 57.102 58.100 -0.954 0.000 1.151 157 Y CB 1.076 39.154 38.460 -0.637 0.000 1.190 157 Y HN -0.052 nan 8.280 nan 0.000 0.574 158 G N 0.285 108.745 108.800 -0.566 0.000 2.176 158 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 158 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 158 G C -0.192 174.658 174.900 -0.083 0.000 0.979 158 G CA -0.097 44.935 45.100 -0.114 0.000 0.641 158 G HN 0.167 nan 8.290 nan 0.000 0.530 159 I N 2.097 122.601 120.570 -0.110 0.000 2.354 159 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 159 I C -2.134 173.907 176.117 -0.126 0.000 0.989 159 I CA -3.298 57.953 61.300 -0.081 0.000 1.188 159 I CB 1.390 39.371 38.000 -0.032 0.000 1.342 159 I HN -0.104 nan 8.210 nan 0.000 0.457 160 P HA 0.268 nan 4.420 nan 0.000 0.251 160 P C -0.774 176.480 177.300 -0.078 0.000 1.718 160 P CA -0.205 62.808 63.100 -0.145 0.000 1.119 160 P CB 0.727 32.316 31.700 -0.185 0.000 1.762 161 Q N 1.834 121.595 119.800 -0.064 0.000 2.443 161 Q HA 0.206 4.546 4.340 -0.000 0.000 0.258 161 Q C -1.421 174.554 176.000 -0.041 0.000 0.967 161 Q CA -0.730 55.046 55.803 -0.045 0.000 0.951 161 Q CB 2.225 30.942 28.738 -0.035 0.000 1.459 161 Q HN 0.163 nan 8.270 nan 0.000 0.415 162 K N 3.102 123.475 120.400 -0.045 0.000 2.339 162 K HA 0.333 4.653 4.320 -0.000 0.000 0.286 162 K C -0.845 175.738 176.600 -0.028 0.000 1.050 162 K CA -0.003 56.261 56.287 -0.037 0.000 0.956 162 K CB 0.633 33.105 32.500 -0.046 0.000 0.990 162 K HN 0.625 nan 8.250 nan 0.000 0.475 163 R N 3.897 124.389 120.500 -0.014 0.000 3.146 163 R HA 0.059 4.398 4.340 -0.000 0.000 0.283 163 R C -1.588 174.717 176.300 0.009 0.000 1.375 163 R CA -0.279 55.818 56.100 -0.005 0.000 1.029 163 R CB 0.621 30.920 30.300 -0.001 0.000 1.375 163 R HN 0.691 nan 8.270 nan 0.000 0.380 164 E N 3.891 124.093 120.200 0.003 0.000 2.249 164 E HA 0.455 4.805 4.350 -0.000 0.000 0.280 164 E C -0.334 176.254 176.600 -0.021 0.000 1.016 164 E CA -0.861 55.545 56.400 0.011 0.000 0.830 164 E CB 1.385 31.091 29.700 0.009 0.000 1.081 164 E HN 0.298 nan 8.360 nan 0.000 0.395 165 R N 1.710 122.185 120.500 -0.042 0.000 2.817 165 R HA 0.528 4.867 4.340 -0.000 0.000 0.268 165 R C -0.856 175.290 176.300 -0.256 0.000 1.027 165 R CA -0.940 55.044 56.100 -0.193 0.000 0.928 165 R CB 1.539 31.638 30.300 -0.334 0.000 1.228 165 R HN 0.535 nan 8.270 nan 0.000 0.469 166 I N 1.161 121.514 120.570 -0.361 0.000 2.404 166 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 166 I C -1.221 174.652 176.117 -0.405 0.000 0.992 166 I CA -0.795 60.350 61.300 -0.257 0.000 1.149 166 I CB 0.990 38.901 38.000 -0.148 0.000 1.315 166 I HN 0.404 nan 8.210 nan 0.000 0.446 167 Y N 6.868 127.156 120.300 -0.021 0.000 2.393 167 Y HA 0.579 5.128 4.550 -0.000 0.000 0.341 167 Y C -0.354 175.646 175.900 0.166 0.000 0.988 167 Y CA -0.737 57.435 58.100 0.119 0.000 1.078 167 Y CB 1.891 40.486 38.460 0.226 0.000 1.203 167 Y HN 0.360 nan 8.280 nan 0.000 0.453 168 M N 4.904 124.695 119.600 0.317 0.000 2.253 168 M HA 0.531 5.011 4.480 -0.000 0.000 0.314 168 M C -1.631 174.779 176.300 0.182 0.000 1.019 168 M CA -0.469 54.919 55.300 0.146 0.000 0.932 168 M CB 1.724 34.389 32.600 0.108 0.000 1.606 168 M HN 0.417 nan 8.290 nan 0.000 0.430 169 I N 2.850 123.408 120.570 -0.020 0.000 2.439 169 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 169 I C -1.037 174.879 176.117 -0.335 0.000 1.021 169 I CA -0.186 60.965 61.300 -0.248 0.000 1.091 169 I CB 1.702 39.372 38.000 -0.551 0.000 1.242 169 I HN 0.666 nan 8.210 nan 0.000 0.439 170 C N 5.871 124.995 119.300 -0.294 0.000 2.379 170 C HA 0.674 5.134 4.460 -0.000 0.000 0.323 170 C C -0.474 174.436 174.990 -0.134 0.000 1.262 170 C CA -0.873 58.111 59.018 -0.057 0.000 1.581 170 C CB 0.283 28.137 27.740 0.190 0.000 2.221 170 C HN 0.455 nan 8.230 nan 0.000 0.497 171 F N 1.563 121.642 119.950 0.214 0.000 2.495 171 F HA 0.517 5.043 4.527 -0.000 0.000 0.327 171 F C 0.930 176.726 175.800 -0.007 0.000 1.103 171 F CA -0.678 57.388 58.000 0.109 0.000 0.949 171 F CB 0.871 39.881 39.000 0.016 0.000 1.142 171 F HN 0.448 nan 8.300 nan 0.000 0.457 172 R N 1.682 122.135 120.500 -0.078 0.000 2.640 172 R HA -0.028 4.312 4.340 -0.000 0.000 0.270 172 R C 0.950 177.126 176.300 -0.208 0.000 1.024 172 R CA 0.027 55.779 56.100 -0.581 0.000 1.085 172 R CB 0.417 30.434 30.300 -0.471 0.000 0.963 172 R HN 0.653 nan 8.270 nan 0.000 0.426 173 N N 1.997 120.570 118.700 -0.213 0.000 2.309 173 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 173 N C 0.839 176.306 175.510 -0.071 0.000 1.018 173 N CA 1.267 54.269 53.050 -0.081 0.000 0.876 173 N CB -0.048 38.407 38.487 -0.053 0.000 0.972 173 N HN 0.634 nan 8.380 nan 0.000 0.434 174 D N 0.101 120.442 120.400 -0.099 0.000 2.378 174 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 174 D C 1.417 177.677 176.300 -0.067 0.000 1.012 174 D CA 0.269 54.224 54.000 -0.074 0.000 0.905 174 D CB -0.145 40.608 40.800 -0.077 0.000 0.895 174 D HN 0.296 nan 8.370 nan 0.000 0.532 175 L N -0.332 120.850 121.223 -0.069 0.000 2.567 175 L HA 0.046 4.385 4.340 -0.000 0.000 0.225 175 L C 0.567 177.387 176.870 -0.083 0.000 1.119 175 L CA -0.238 54.559 54.840 -0.071 0.000 0.871 175 L CB -0.539 41.483 42.059 -0.061 0.000 1.036 175 L HN -0.088 nan 8.230 nan 0.000 0.459 176 N N 1.718 120.378 118.700 -0.068 0.000 2.705 176 N HA -0.195 4.545 4.740 -0.000 0.000 0.255 176 N C -0.445 175.012 175.510 -0.089 0.000 1.008 176 N CA 0.456 53.472 53.050 -0.057 0.000 0.742 176 N CB -0.548 37.913 38.487 -0.042 0.000 0.906 176 N HN 0.114 nan 8.380 nan 0.000 0.541 177 I N 1.557 122.032 120.570 -0.158 0.000 2.256 177 I HA 0.076 4.246 4.170 -0.000 0.000 0.294 177 I C 1.154 177.170 176.117 -0.167 0.000 1.127 177 I CA 0.288 61.419 61.300 -0.282 0.000 1.247 177 I CB 0.876 38.417 38.000 -0.764 0.000 1.460 177 I HN 0.216 nan 8.210 nan 0.000 0.511 178 Q N 4.003 123.754 119.800 -0.082 0.000 2.182 178 Q HA 0.120 4.459 4.340 -0.000 0.000 0.270 178 Q C 0.799 176.774 176.000 -0.042 0.000 0.861 178 Q CA -0.066 55.726 55.803 -0.018 0.000 1.098 178 Q CB 0.360 29.112 28.738 0.024 0.000 1.188 178 Q HN 0.704 nan 8.270 nan 0.000 0.464 179 N N -1.182 117.457 118.700 -0.103 0.000 2.118 179 N HA -0.031 4.709 4.740 -0.000 0.000 0.226 179 N C -0.053 175.361 175.510 -0.161 0.000 1.305 179 N CA -0.387 52.579 53.050 -0.140 0.000 0.890 179 N CB -0.082 38.275 38.487 -0.217 0.000 1.118 179 N HN 0.064 nan 8.380 nan 0.000 0.511 180 F N 3.604 123.371 119.950 -0.305 0.000 2.626 180 F HA 0.147 4.674 4.527 -0.001 0.000 0.354 180 F C 0.338 175.945 175.800 -0.322 0.000 1.168 180 F CA 0.299 58.106 58.000 -0.321 0.000 1.368 180 F CB 0.584 39.382 39.000 -0.337 0.000 1.092 180 F HN 0.286 nan 8.300 nan 0.000 0.612 181 Q N 3.652 122.496 119.800 -1.593 0.000 2.482 181 Q HA 0.424 4.764 4.340 -0.000 0.000 0.286 181 Q C -1.918 173.248 176.000 -1.389 0.000 1.007 181 Q CA -1.010 54.077 55.803 -1.194 0.000 0.801 181 Q CB 1.480 29.916 28.738 -0.503 0.000 1.455 181 Q HN 0.508 nan 8.270 nan 0.000 0.398 182 F N 1.093 120.729 119.950 -0.524 0.000 2.375 182 F HA 0.434 4.960 4.527 -0.000 0.000 0.333 182 F C -1.804 173.923 175.800 -0.121 0.000 1.104 182 F CA -1.900 55.946 58.000 -0.257 0.000 1.149 182 F CB 0.341 39.289 39.000 -0.087 0.000 1.190 182 F HN 0.390 nan 8.300 nan 0.000 0.533 183 P HA 0.012 nan 4.420 nan 0.000 0.266 183 P C -1.025 176.443 177.300 0.281 0.000 1.193 183 P CA -0.019 63.214 63.100 0.221 0.000 0.770 183 P CB 0.429 32.275 31.700 0.243 0.000 0.836 184 K N 3.712 124.239 120.400 0.212 0.000 2.143 184 K HA 0.383 4.703 4.320 -0.000 0.000 0.272 184 K C -2.153 174.453 176.600 0.010 0.000 1.001 184 K CA -1.630 54.726 56.287 0.115 0.000 0.915 184 K CB 0.050 32.592 32.500 0.069 0.000 1.047 184 K HN 0.343 nan 8.250 nan 0.000 0.458 185 P HA 0.118 nan 4.420 nan 0.000 0.272 185 P C -1.161 176.022 177.300 -0.194 0.000 1.230 185 P CA -0.277 62.515 63.100 -0.513 0.000 0.788 185 P CB 0.358 31.829 31.700 -0.382 0.000 0.949 186 F N -2.587 117.121 119.950 -0.403 0.000 2.619 186 F HA 0.489 5.016 4.527 -0.000 0.000 0.308 186 F C -0.282 175.398 175.800 -0.200 0.000 1.097 186 F CA -1.544 56.315 58.000 -0.235 0.000 0.953 186 F CB 0.993 39.887 39.000 -0.176 0.000 1.287 186 F HN 0.181 nan 8.300 nan 0.000 0.446 187 E N 1.719 121.995 120.200 0.126 0.000 2.481 187 E HA 0.084 4.433 4.350 -0.000 0.000 0.263 187 E C -1.151 175.484 176.600 0.058 0.000 0.992 187 E CA -0.231 56.199 56.400 0.051 0.000 0.938 187 E CB 0.745 30.488 29.700 0.072 0.000 0.933 187 E HN 0.643 nan 8.360 nan 0.000 0.453 188 L N 4.692 125.881 121.223 -0.056 0.000 2.292 188 L HA 0.207 4.546 4.340 -0.000 0.000 0.284 188 L C 0.110 176.893 176.870 -0.145 0.000 1.065 188 L CA 0.237 54.981 54.840 -0.160 0.000 0.806 188 L CB 1.051 42.943 42.059 -0.278 0.000 1.175 188 L HN 0.499 nan 8.230 nan 0.000 0.431 189 N N 1.120 119.706 118.700 -0.190 0.000 2.143 189 N HA 0.113 4.853 4.740 -0.000 0.000 0.222 189 N C -0.727 174.684 175.510 -0.166 0.000 1.264 189 N CA 0.354 53.357 53.050 -0.078 0.000 0.897 189 N CB 0.667 39.178 38.487 0.039 0.000 1.092 189 N HN 0.744 nan 8.380 nan 0.000 0.516 190 T N -1.214 113.084 114.554 -0.427 0.000 2.823 190 T HA 0.701 5.050 4.350 -0.000 0.000 0.279 190 T C -0.368 173.945 174.700 -0.644 0.000 0.998 190 T CA -0.502 61.419 62.100 -0.298 0.000 0.994 190 T CB 1.278 70.058 68.868 -0.147 0.000 0.960 190 T HN -0.169 nan 8.240 nan 0.000 0.448 191 F N 0.287 120.226 119.950 -0.018 0.000 2.631 191 F HA 0.486 5.012 4.527 -0.001 0.000 0.328 191 F C 1.542 177.311 175.800 -0.051 0.000 1.067 191 F CA -1.437 56.545 58.000 -0.029 0.000 0.969 191 F CB 1.198 40.186 39.000 -0.019 0.000 1.332 191 F HN 0.339 nan 8.300 nan 0.000 0.490 192 V N 1.037 121.020 119.914 0.115 0.000 2.317 192 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 192 V C 2.247 178.321 176.094 -0.033 0.000 1.065 192 V CA 2.596 64.872 62.300 -0.040 0.000 1.049 192 V CB -1.092 30.639 31.823 -0.152 0.000 0.651 192 V HN 0.852 nan 8.190 nan 0.000 0.450 193 K N 0.454 120.872 120.400 0.029 0.000 2.286 193 K HA -0.235 4.085 4.320 -0.000 0.000 0.203 193 K C 1.320 177.931 176.600 0.018 0.000 1.045 193 K CA 2.210 58.507 56.287 0.016 0.000 0.935 193 K CB -0.393 32.125 32.500 0.031 0.000 0.737 193 K HN 0.494 nan 8.250 nan 0.000 0.460 194 D N 0.479 120.901 120.400 0.037 0.000 2.350 194 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 194 D C 1.415 177.712 176.300 -0.004 0.000 1.031 194 D CA 0.557 54.573 54.000 0.026 0.000 0.861 194 D CB 0.325 41.155 40.800 0.050 0.000 0.926 194 D HN 0.308 nan 8.370 nan 0.000 0.520 195 L N 0.449 121.656 121.223 -0.027 0.000 2.616 195 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 195 L C 0.734 177.573 176.870 -0.052 0.000 1.110 195 L CA 0.010 54.824 54.840 -0.043 0.000 0.884 195 L CB 0.251 42.272 42.059 -0.062 0.000 1.115 195 L HN -0.187 nan 8.230 nan 0.000 0.481 196 L N 1.077 122.269 121.223 -0.051 0.000 2.456 196 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 196 L C 0.183 177.028 176.870 -0.042 0.000 1.189 196 L CA -0.097 54.713 54.840 -0.049 0.000 0.846 196 L CB 0.377 42.410 42.059 -0.042 0.000 1.111 196 L HN 0.039 nan 8.230 nan 0.000 0.475 197 L N 3.250 124.442 121.223 -0.051 0.000 2.468 197 L HA 0.367 4.707 4.340 -0.000 0.000 0.254 197 L C -1.738 175.112 176.870 -0.033 0.000 1.171 197 L CA -1.805 52.998 54.840 -0.061 0.000 0.809 197 L CB 0.563 42.554 42.059 -0.114 0.000 1.155 197 L HN 0.458 nan 8.230 nan 0.000 0.473 198 P HA 0.021 nan 4.420 nan 0.000 0.271 198 P C -0.361 176.942 177.300 0.005 0.000 1.216 198 P CA -0.262 62.833 63.100 -0.008 0.000 0.771 198 P CB 0.706 32.402 31.700 -0.007 0.000 0.864 199 D N 1.228 121.636 120.400 0.014 0.000 2.191 199 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 199 D C 1.909 178.234 176.300 0.041 0.000 1.003 199 D CA 1.937 55.954 54.000 0.028 0.000 0.867 199 D CB -0.509 40.307 40.800 0.026 0.000 0.926 199 D HN 0.476 nan 8.370 nan 0.000 0.450 200 S N 0.676 116.397 115.700 0.034 0.000 2.380 200 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 200 S C 1.492 176.132 174.600 0.067 0.000 1.043 200 S CA 1.228 59.453 58.200 0.043 0.000 1.038 200 S CB -0.092 63.125 63.200 0.027 0.000 0.872 200 S HN 0.177 nan 8.310 nan 0.000 0.456 201 E N 0.188 120.424 120.200 0.060 0.000 2.502 201 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 201 E C 0.957 177.671 176.600 0.191 0.000 1.062 201 E CA 0.285 56.740 56.400 0.092 0.000 0.867 201 E CB 0.307 30.016 29.700 0.014 0.000 0.888 201 E HN 0.538 nan 8.360 nan 0.000 0.510 202 V N 0.066 120.072 119.914 0.154 0.000 3.276 202 V HA 0.055 4.175 4.120 -0.000 0.000 0.319 202 V C 1.579 177.716 176.094 0.071 0.000 1.476 202 V CA -0.172 62.197 62.300 0.115 0.000 1.097 202 V CB 0.326 32.192 31.823 0.071 0.000 0.988 202 V HN 0.043 nan 8.190 nan 0.000 0.473 203 E N 1.232 121.520 120.200 0.148 0.000 2.070 203 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 203 E C 1.722 178.397 176.600 0.124 0.000 1.004 203 E CA 1.735 58.208 56.400 0.122 0.000 0.805 203 E CB -0.173 29.601 29.700 0.123 0.000 0.744 203 E HN 0.878 nan 8.360 nan 0.000 0.451 204 H N 0.026 119.138 119.070 0.071 0.000 2.606 204 H HA 0.002 4.557 4.556 -0.001 0.000 0.283 204 H C 1.069 176.448 175.328 0.085 0.000 1.084 204 H CA 0.558 56.647 56.048 0.068 0.000 1.191 204 H CB -0.343 29.454 29.762 0.059 0.000 1.289 204 H HN 0.217 nan 8.280 nan 0.000 0.628 205 L N 0.262 121.387 121.223 -0.163 0.000 3.086 205 L HA 0.200 4.540 4.340 -0.000 0.000 0.274 205 L C 0.130 177.018 176.870 0.031 0.000 1.184 205 L CA -0.221 54.555 54.840 -0.107 0.000 1.002 205 L CB 1.106 43.089 42.059 -0.128 0.000 1.383 205 L HN -0.018 nan 8.230 nan 0.000 0.582 206 V N 1.895 121.836 119.914 0.045 0.000 2.637 206 V HA 0.115 4.234 4.120 -0.000 0.000 0.296 206 V C 0.171 176.318 176.094 0.089 0.000 1.046 206 V CA 0.408 62.756 62.300 0.080 0.000 1.066 206 V CB 1.464 33.327 31.823 0.068 0.000 0.968 206 V HN 0.085 nan 8.190 nan 0.000 0.483 207 I N 3.986 124.632 120.570 0.126 0.000 2.439 207 I HA 0.354 4.523 4.170 -0.000 0.000 0.283 207 I C -0.574 175.596 176.117 0.089 0.000 1.023 207 I CA -0.448 60.907 61.300 0.091 0.000 1.100 207 I CB 1.632 39.672 38.000 0.067 0.000 1.238 207 I HN 0.579 nan 8.210 nan 0.000 0.445 208 D N 7.358 127.787 120.400 0.047 0.000 2.210 208 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 208 D C -0.217 176.093 176.300 0.017 0.000 1.062 208 D CA -0.317 53.707 54.000 0.039 0.000 0.891 208 D CB 1.901 42.718 40.800 0.029 0.000 1.186 208 D HN 0.378 nan 8.370 nan 0.000 0.432 209 R N 1.315 121.828 120.500 0.021 0.000 2.566 209 R HA 0.154 4.493 4.340 -0.000 0.000 0.271 209 R C 0.413 176.718 176.300 0.008 0.000 1.071 209 R CA -0.728 55.374 56.100 0.004 0.000 0.915 209 R CB 1.873 32.169 30.300 -0.007 0.000 1.228 209 R HN 0.106 nan 8.270 nan 0.000 0.449 210 K N 1.004 121.404 120.400 -0.000 0.000 2.418 210 K HA -0.037 4.283 4.320 -0.000 0.000 0.195 210 K C 0.539 177.138 176.600 -0.001 0.000 1.035 210 K CA 0.892 57.179 56.287 0.000 0.000 1.003 210 K CB 0.274 32.772 32.500 -0.002 0.000 0.793 210 K HN 0.580 nan 8.250 nan 0.000 0.494 211 D N 0.479 120.876 120.400 -0.004 0.000 2.325 211 D HA -0.029 4.610 4.640 -0.000 0.000 0.225 211 D C 0.519 176.819 176.300 0.000 0.000 1.096 211 D CA -0.408 53.589 54.000 -0.005 0.000 0.844 211 D CB -0.505 40.288 40.800 -0.012 0.000 0.925 211 D HN -0.068 nan 8.370 nan 0.000 0.513 212 L N 1.158 122.386 121.223 0.009 0.000 2.462 212 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 212 L C -0.837 176.034 176.870 0.002 0.000 1.166 212 L CA -0.179 54.671 54.840 0.017 0.000 0.880 212 L CB 1.012 43.089 42.059 0.030 0.000 1.142 212 L HN -0.123 nan 8.230 nan 0.000 0.473 213 V N 6.791 126.701 119.914 -0.006 0.000 2.487 213 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 213 V C 0.052 176.129 176.094 -0.028 0.000 1.028 213 V CA -0.731 61.560 62.300 -0.016 0.000 0.860 213 V CB 1.661 33.474 31.823 -0.017 0.000 0.991 213 V HN 0.696 nan 8.190 nan 0.000 0.427 214 M N 4.095 123.679 119.600 -0.027 0.000 2.094 214 M HA 0.263 4.743 4.480 -0.000 0.000 0.348 214 M C 1.115 177.393 176.300 -0.036 0.000 1.267 214 M CA -0.094 55.184 55.300 -0.036 0.000 1.125 214 M CB 0.656 33.239 32.600 -0.028 0.000 1.527 214 M HN 0.841 nan 8.290 nan 0.000 0.447 215 T N -0.164 114.362 114.554 -0.047 0.000 3.044 215 T HA 0.186 4.536 4.350 -0.000 0.000 0.255 215 T C 0.794 175.471 174.700 -0.037 0.000 1.073 215 T CA 0.351 62.427 62.100 -0.041 0.000 1.125 215 T CB 0.383 69.223 68.868 -0.047 0.000 0.908 215 T HN 0.495 nan 8.240 nan 0.000 0.480 216 N N 1.575 120.249 118.700 -0.043 0.000 2.312 216 N HA 0.291 5.031 4.740 -0.000 0.000 0.296 216 N C -1.077 174.415 175.510 -0.031 0.000 1.193 216 N CA -0.598 52.431 53.050 -0.035 0.000 0.773 216 N CB 2.122 40.587 38.487 -0.037 0.000 1.435 216 N HN 0.389 nan 8.380 nan 0.000 0.484 217 Q N 0.211 119.996 119.800 -0.024 0.000 2.340 217 Q HA 0.227 4.567 4.340 -0.000 0.000 0.249 217 Q C -0.391 175.597 176.000 -0.021 0.000 0.957 217 Q CA -0.399 55.392 55.803 -0.020 0.000 0.882 217 Q CB 0.855 29.583 28.738 -0.017 0.000 1.235 217 Q HN 0.393 nan 8.270 nan 0.000 0.439 218 E N 1.988 122.177 120.200 -0.019 0.000 2.344 218 E HA 0.114 4.464 4.350 -0.000 0.000 0.270 218 E C -0.862 175.727 176.600 -0.018 0.000 1.021 218 E CA -0.294 56.096 56.400 -0.017 0.000 0.887 218 E CB 0.553 30.245 29.700 -0.013 0.000 0.997 218 E HN 0.618 nan 8.360 nan 0.000 0.429 219 I N 3.785 124.344 120.570 -0.018 0.000 2.752 219 I HA -0.065 4.105 4.170 -0.000 0.000 0.287 219 I C 0.879 176.974 176.117 -0.037 0.000 1.188 219 I CA 0.464 61.748 61.300 -0.028 0.000 1.427 219 I CB 0.794 38.776 38.000 -0.029 0.000 1.365 219 I HN 0.792 nan 8.210 nan 0.000 0.585 220 E N 4.561 124.735 120.200 -0.043 0.000 2.290 220 E HA 0.093 4.442 4.350 -0.000 0.000 0.197 220 E C -0.234 176.325 176.600 -0.069 0.000 0.948 220 E CA 0.732 57.104 56.400 -0.047 0.000 0.895 220 E CB 0.350 30.028 29.700 -0.036 0.000 0.865 220 E HN 0.672 nan 8.360 nan 0.000 0.486 221 Q N 0.079 119.827 119.800 -0.087 0.000 2.351 221 Q HA 0.378 4.717 4.340 -0.000 0.000 0.273 221 Q C -0.812 175.067 176.000 -0.202 0.000 1.077 221 Q CA -0.651 55.076 55.803 -0.126 0.000 0.843 221 Q CB 1.911 30.590 28.738 -0.099 0.000 1.367 221 Q HN 0.194 nan 8.270 nan 0.000 0.449 222 T N -0.724 113.629 114.554 -0.336 0.000 2.918 222 T HA 0.390 4.740 4.350 -0.000 0.000 0.302 222 T C -0.078 174.307 174.700 -0.524 0.000 1.045 222 T CA -0.470 61.229 62.100 -0.668 0.000 1.114 222 T CB 0.661 68.807 68.868 -1.203 0.000 0.965 222 T HN 0.581 nan 8.240 nan 0.000 0.540 223 T N 1.212 115.508 114.554 -0.430 0.000 2.896 223 T HA 0.562 4.911 4.350 -0.000 0.000 0.297 223 T C -2.728 172.100 174.700 0.213 0.000 1.108 223 T CA -1.546 60.511 62.100 -0.071 0.000 1.004 223 T CB 2.205 71.061 68.868 -0.019 0.000 1.159 223 T HN 0.461 nan 8.240 nan 0.000 0.499 224 P HA 0.395 nan 4.420 nan 0.000 0.241 224 P C -0.681 176.683 177.300 0.106 0.000 1.783 224 P CA -0.314 62.916 63.100 0.215 0.000 1.052 224 P CB 0.000 31.777 31.700 0.128 0.000 1.594 225 K N -0.510 119.953 120.400 0.105 0.000 2.495 225 K HA 0.447 4.767 4.320 -0.000 0.000 0.268 225 K C -0.190 176.457 176.600 0.078 0.000 1.008 225 K CA -0.660 55.667 56.287 0.066 0.000 0.882 225 K CB 1.640 34.170 32.500 0.051 0.000 1.443 225 K HN -0.130 nan 8.250 nan 0.000 0.447 226 T N -1.187 113.403 114.554 0.061 0.000 2.780 226 T HA 0.397 4.747 4.350 -0.000 0.000 0.294 226 T C -0.121 174.682 174.700 0.172 0.000 0.949 226 T CA -0.721 61.429 62.100 0.083 0.000 1.074 226 T CB 0.471 69.324 68.868 -0.025 0.000 0.910 226 T HN 0.139 nan 8.240 nan 0.000 0.501 227 V N 4.305 124.358 119.914 0.231 0.000 2.334 227 V HA 0.451 4.571 4.120 -0.000 0.000 0.281 227 V C 0.521 176.714 176.094 0.166 0.000 1.016 227 V CA -1.004 61.396 62.300 0.166 0.000 0.832 227 V CB 1.086 32.963 31.823 0.089 0.000 0.999 227 V HN 0.911 nan 8.190 nan 0.000 0.439 228 R N 3.976 124.500 120.500 0.039 0.000 2.234 228 R HA 0.449 4.788 4.340 -0.000 0.000 0.324 228 R C 0.182 176.376 176.300 -0.177 0.000 1.054 228 R CA -0.327 55.632 56.100 -0.235 0.000 0.912 228 R CB 0.810 30.965 30.300 -0.241 0.000 1.030 228 R HN 0.787 nan 8.270 nan 0.000 0.455 229 L N 2.947 124.039 121.223 -0.219 0.000 2.463 229 L HA 0.339 4.679 4.340 -0.000 0.000 0.219 229 L C 1.094 177.883 176.870 -0.135 0.000 1.088 229 L CA 0.378 55.136 54.840 -0.136 0.000 0.849 229 L CB 0.530 42.528 42.059 -0.103 0.000 1.012 229 L HN 0.796 nan 8.230 nan 0.000 0.468 230 G N -0.490 108.198 108.800 -0.187 0.000 2.548 230 G HA2 0.613 4.573 3.960 -0.000 0.000 0.301 230 G HA3 0.613 4.573 3.960 -0.000 0.000 0.301 230 G C -1.707 173.106 174.900 -0.146 0.000 1.349 230 G CA -0.470 44.550 45.100 -0.133 0.000 0.792 230 G HN -0.142 nan 8.290 nan 0.000 0.481 231 I N -0.737 119.786 120.570 -0.078 0.000 2.934 231 I HA 0.693 4.863 4.170 -0.000 0.000 0.306 231 I C -0.885 175.234 176.117 0.004 0.000 1.110 231 I CA -1.283 59.990 61.300 -0.045 0.000 1.019 231 I CB 2.509 40.487 38.000 -0.038 0.000 1.227 231 I HN 0.367 nan 8.210 nan 0.000 0.434 232 V N 3.020 122.954 119.914 0.034 0.000 2.841 232 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 232 V C 0.521 176.617 176.094 0.004 0.000 1.090 232 V CA 0.766 63.088 62.300 0.038 0.000 0.930 232 V CB 1.478 33.358 31.823 0.095 0.000 1.014 232 V HN 1.088 nan 8.190 nan 0.000 0.425 233 G N 5.611 114.403 108.800 -0.013 0.000 2.565 233 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.295 233 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.295 233 G C 0.828 175.720 174.900 -0.014 0.000 1.165 233 G CA 0.958 46.046 45.100 -0.021 0.000 0.977 233 G HN 1.290 nan 8.290 nan 0.000 0.546 234 K N 1.457 121.849 120.400 -0.014 0.000 2.314 234 K HA 0.425 4.744 4.320 -0.000 0.000 0.198 234 K C 1.599 178.194 176.600 -0.008 0.000 1.045 234 K CA 1.297 57.578 56.287 -0.011 0.000 0.988 234 K CB 0.208 32.702 32.500 -0.010 0.000 0.783 234 K HN 2.464 nan 8.250 nan 0.000 0.484 235 G N 0.834 109.631 108.800 -0.006 0.000 2.164 235 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 235 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 235 G C 0.170 175.070 174.900 0.001 0.000 1.031 235 G CA -0.234 44.862 45.100 -0.007 0.000 0.730 235 G HN 0.697 nan 8.290 nan 0.000 0.501 236 G N -1.415 107.391 108.800 0.009 0.000 3.008 236 G HA2 0.606 4.566 3.960 -0.000 0.000 0.181 236 G HA3 0.606 4.566 3.960 -0.000 0.000 0.181 236 G C 0.173 175.092 174.900 0.032 0.000 1.309 236 G CA 0.109 45.218 45.100 0.016 0.000 1.009 236 G HN 0.676 nan 8.290 nan 0.000 0.584 237 Q N 0.184 120.002 119.800 0.031 0.000 2.275 237 Q HA 0.338 4.677 4.340 -0.000 0.000 0.293 237 Q C 1.121 177.148 176.000 0.046 0.000 1.129 237 Q CA 1.177 57.004 55.803 0.040 0.000 0.971 237 Q CB -0.441 28.314 28.738 0.028 0.000 1.098 237 Q HN 1.418 nan 8.270 nan 0.000 0.386 238 G N 3.950 112.798 108.800 0.080 0.000 2.175 238 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 238 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 238 G C -0.112 174.895 174.900 0.179 0.000 0.982 238 G CA 0.256 45.423 45.100 0.112 0.000 0.641 238 G HN 0.700 nan 8.290 nan 0.000 0.527 239 E N 0.040 120.328 120.200 0.147 0.000 3.385 239 E HA 0.349 4.699 4.350 -0.000 0.000 0.206 239 E C 0.444 177.119 176.600 0.125 0.000 0.997 239 E CA -0.362 56.138 56.400 0.167 0.000 1.278 239 E CB 0.730 30.457 29.700 0.045 0.000 1.165 239 E HN 0.437 nan 8.360 nan 0.000 0.452 240 R N 0.972 121.520 120.500 0.080 0.000 2.686 240 R HA 0.498 4.838 4.340 -0.000 0.000 0.283 240 R C -0.754 175.298 176.300 -0.414 0.000 0.978 240 R CA -0.949 55.043 56.100 -0.180 0.000 0.897 240 R CB 1.947 32.113 30.300 -0.224 0.000 1.192 240 R HN 0.051 nan 8.270 nan 0.000 0.457 241 I N 3.251 123.496 120.570 -0.541 0.000 2.354 241 I HA 0.326 4.495 4.170 -0.000 0.000 0.292 241 I C -0.513 175.187 176.117 -0.695 0.000 0.989 241 I CA -0.765 60.190 61.300 -0.574 0.000 1.188 241 I CB 0.747 38.541 38.000 -0.342 0.000 1.342 241 I HN 0.514 nan 8.210 nan 0.000 0.457 242 Y N 2.687 122.766 120.300 -0.368 0.000 2.528 242 Y HA 0.368 4.918 4.550 -0.000 0.000 0.335 242 Y C 0.966 176.860 175.900 -0.010 0.000 1.093 242 Y CA -0.510 57.472 58.100 -0.197 0.000 1.134 242 Y CB 1.638 39.958 38.460 -0.235 0.000 1.253 242 Y HN 0.506 nan 8.280 nan 0.000 0.478 243 S N -0.161 115.667 115.700 0.214 0.000 2.592 243 S HA 0.055 4.525 4.470 -0.000 0.000 0.271 243 S C 1.066 175.805 174.600 0.231 0.000 1.326 243 S CA -0.207 58.093 58.200 0.165 0.000 1.024 243 S CB 0.801 64.055 63.200 0.091 0.000 0.921 243 S HN 0.818 nan 8.310 nan 0.000 0.527 244 T N 2.615 117.255 114.554 0.144 0.000 3.100 244 T HA 0.175 4.524 4.350 -0.000 0.000 0.253 244 T C 1.127 175.859 174.700 0.053 0.000 1.118 244 T CA 0.545 62.695 62.100 0.084 0.000 1.058 244 T CB -0.120 68.774 68.868 0.043 0.000 0.953 244 T HN 0.480 nan 8.240 nan 0.000 0.515 245 R N 0.415 120.937 120.500 0.036 0.000 2.466 245 R HA 0.426 4.766 4.340 -0.000 0.000 0.279 245 R C 0.878 177.144 176.300 -0.056 0.000 0.976 245 R CA -0.225 55.848 56.100 -0.045 0.000 1.081 245 R CB 0.863 31.109 30.300 -0.090 0.000 1.215 245 R HN 0.273 nan 8.270 nan 0.000 0.546 246 G N -0.211 108.643 108.800 0.088 0.000 3.222 246 G HA2 0.516 4.476 3.960 -0.000 0.000 0.263 246 G HA3 0.516 4.476 3.960 -0.000 0.000 0.263 246 G C -0.645 174.397 174.900 0.237 0.000 1.312 246 G CA -0.863 44.325 45.100 0.147 0.000 0.934 246 G HN 0.157 nan 8.290 nan 0.000 0.577 247 I N -1.490 119.186 120.570 0.177 0.000 2.664 247 I HA 0.781 4.951 4.170 -0.000 0.000 0.308 247 I C 0.522 176.674 176.117 0.057 0.000 0.984 247 I CA -1.085 60.276 61.300 0.103 0.000 1.213 247 I CB 1.781 39.808 38.000 0.045 0.000 1.379 247 I HN 0.551 nan 8.210 nan 0.000 0.501 248 A N 5.101 127.930 122.820 0.016 0.000 2.407 248 A HA 0.557 4.877 4.320 -0.000 0.000 0.248 248 A C 0.141 177.700 177.584 -0.041 0.000 1.082 248 A CA -0.608 51.456 52.037 0.044 0.000 0.785 248 A CB 0.069 19.054 19.000 -0.025 0.000 1.020 248 A HN 0.787 nan 8.150 nan 0.000 0.489 249 I N -1.009 119.490 120.570 -0.118 0.000 3.021 249 I HA 0.386 4.556 4.170 -0.000 0.000 0.303 249 I C 0.364 176.419 176.117 -0.103 0.000 1.044 249 I CA -0.458 60.698 61.300 -0.239 0.000 1.266 249 I CB 0.288 37.997 38.000 -0.485 0.000 1.447 249 I HN 0.496 nan 8.210 nan 0.000 0.593 250 T N 5.302 119.802 114.554 -0.091 0.000 2.736 250 T HA 0.169 4.519 4.350 -0.000 0.000 0.275 250 T C 0.092 174.774 174.700 -0.032 0.000 0.962 250 T CA -0.279 61.793 62.100 -0.047 0.000 1.214 250 T CB -0.575 68.270 68.868 -0.037 0.000 0.904 250 T HN 0.265 nan 8.240 nan 0.000 0.529 251 L N 4.553 125.767 121.223 -0.015 0.000 2.540 251 L HA 0.158 4.498 4.340 -0.000 0.000 0.276 251 L C 0.944 177.803 176.870 -0.018 0.000 1.212 251 L CA 0.685 55.520 54.840 -0.008 0.000 0.893 251 L CB 0.115 42.186 42.059 0.021 0.000 1.138 251 L HN 0.846 nan 8.230 nan 0.000 0.491 252 S N 1.802 117.480 115.700 -0.036 0.000 2.566 252 S HA 0.791 5.260 4.470 -0.000 0.000 0.298 252 S C 0.489 175.025 174.600 -0.107 0.000 1.083 252 S CA -0.266 57.904 58.200 -0.050 0.000 0.978 252 S CB 1.797 64.982 63.200 -0.025 0.000 1.073 252 S HN 0.637 nan 8.310 nan 0.000 0.491 253 A N 0.520 123.215 122.820 -0.209 0.000 2.030 253 A HA 0.293 4.613 4.320 -0.000 0.000 0.215 253 A C 0.400 177.597 177.584 -0.645 0.000 1.164 253 A CA 0.442 52.183 52.037 -0.493 0.000 0.697 253 A CB -0.496 18.046 19.000 -0.765 0.000 0.827 253 A HN 0.858 nan 8.150 nan 0.000 0.457 254 Y N -0.573 119.727 120.300 -0.001 0.000 2.721 254 Y HA 0.407 4.956 4.550 -0.001 0.000 0.251 254 Y C 1.222 177.116 175.900 -0.009 0.000 1.136 254 Y CA -0.976 57.121 58.100 -0.006 0.000 1.142 254 Y CB -0.206 38.248 38.460 -0.010 0.000 1.212 254 Y HN 0.205 nan 8.280 nan 0.000 0.565 255 G N 0.047 108.896 108.800 0.082 0.000 2.634 255 G HA2 0.470 4.429 3.960 -0.000 0.000 0.255 255 G HA3 0.470 4.429 3.960 -0.000 0.000 0.255 255 G C 0.399 175.323 174.900 0.039 0.000 1.205 255 G CA 0.262 45.394 45.100 0.052 0.000 0.884 255 G HN 0.383 nan 8.290 nan 0.000 0.549 256 G N -2.183 106.634 108.800 0.027 0.000 3.175 256 G HA2 0.849 4.808 3.960 -0.000 0.000 0.255 256 G HA3 0.849 4.808 3.960 -0.000 0.000 0.255 256 G C 0.162 175.063 174.900 0.002 0.000 1.352 256 G CA 0.057 45.165 45.100 0.013 0.000 1.037 256 G HN 2.038 nan 8.290 nan 0.000 0.556 257 G N -1.842 106.948 108.800 -0.016 0.000 2.566 257 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.599 257 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.599 257 G C 0.728 175.574 174.900 -0.088 0.000 1.292 257 G CA -0.071 45.007 45.100 -0.036 0.000 0.922 257 G HN 0.821 nan 8.290 nan 0.000 0.514 258 I N -0.474 119.988 120.570 -0.179 0.000 2.233 258 I HA 0.081 4.251 4.170 -0.000 0.000 0.243 258 I C 1.312 177.191 176.117 -0.397 0.000 1.093 258 I CA 1.143 62.231 61.300 -0.352 0.000 1.380 258 I CB -0.180 37.484 38.000 -0.560 0.000 1.067 258 I HN 0.219 nan 8.210 nan 0.000 0.413 259 F N 1.958 121.883 119.950 -0.042 0.000 2.660 259 F HA 0.413 4.940 4.527 0.000 0.000 0.342 259 F C 1.489 177.242 175.800 -0.079 0.000 1.195 259 F CA -0.567 57.399 58.000 -0.058 0.000 1.300 259 F CB -1.143 37.820 39.000 -0.062 0.000 1.616 259 F HN -0.039 nan 8.300 nan 0.000 0.592 260 A N 2.028 124.856 122.820 0.013 0.000 2.631 260 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 260 A C 2.178 179.723 177.584 -0.065 0.000 1.306 260 A CA 2.150 54.167 52.037 -0.034 0.000 1.012 260 A CB -0.456 18.514 19.000 -0.050 0.000 0.726 260 A HN 0.586 nan 8.150 nan 0.000 0.541 261 K N -0.986 119.306 120.400 -0.180 0.000 2.393 261 K HA 0.069 4.388 4.320 -0.000 0.000 0.193 261 K C 1.579 178.073 176.600 -0.175 0.000 1.026 261 K CA 1.018 57.198 56.287 -0.178 0.000 1.064 261 K CB 0.086 32.460 32.500 -0.210 0.000 0.833 261 K HN 0.787 nan 8.250 nan 0.000 0.521 262 T N -2.555 111.880 114.554 -0.198 0.000 2.990 262 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 262 T C 0.932 175.643 174.700 0.018 0.000 1.041 262 T CA 0.233 62.279 62.100 -0.090 0.000 1.010 262 T CB 0.441 69.231 68.868 -0.130 0.000 1.003 262 T HN 0.266 nan 8.240 nan 0.000 0.499 263 G N -0.233 108.565 108.800 -0.003 0.000 2.710 263 G HA2 0.348 4.307 3.960 -0.000 0.000 0.668 263 G HA3 0.348 4.307 3.960 -0.000 0.000 0.668 263 G C -0.175 174.605 174.900 -0.201 0.000 1.320 263 G CA -0.534 44.532 45.100 -0.056 0.000 0.860 263 G HN 1.113 nan 8.290 nan 0.000 0.538 264 G N -1.169 107.279 108.800 -0.587 0.000 2.482 264 G HA2 0.772 4.731 3.960 -0.000 0.000 0.317 264 G HA3 0.772 4.731 3.960 -0.000 0.000 0.317 264 G C -1.309 173.046 174.900 -0.909 0.000 1.241 264 G CA -0.637 43.883 45.100 -0.967 0.000 0.967 264 G HN 0.789 nan 8.290 nan 0.000 0.482 265 Y N 0.128 120.253 120.300 -0.291 0.000 2.485 265 Y HA 0.444 4.993 4.550 -0.001 0.000 0.345 265 Y C 0.176 175.996 175.900 -0.133 0.000 0.998 265 Y CA -0.891 57.124 58.100 -0.141 0.000 1.059 265 Y CB 2.675 41.103 38.460 -0.054 0.000 1.234 265 Y HN 0.382 nan 8.280 nan 0.000 0.461 266 L N 4.196 125.446 121.223 0.044 0.000 2.312 266 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 266 L C -1.353 175.548 176.870 0.051 0.000 1.091 266 L CA -0.421 54.427 54.840 0.014 0.000 0.846 266 L CB -0.134 41.920 42.059 -0.009 0.000 1.219 266 L HN 0.452 nan 8.230 nan 0.000 0.439 267 V N 5.172 125.113 119.914 0.045 0.000 2.380 267 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 267 V C -0.129 175.982 176.094 0.027 0.000 1.015 267 V CA -0.825 61.498 62.300 0.039 0.000 0.834 267 V CB 1.149 32.997 31.823 0.042 0.000 1.009 267 V HN 0.881 nan 8.190 nan 0.000 0.428 268 N N 4.221 122.933 118.700 0.020 0.000 2.746 268 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 268 N C 1.211 176.731 175.510 0.017 0.000 1.055 268 N CA 1.297 54.357 53.050 0.016 0.000 0.699 268 N CB -1.024 37.474 38.487 0.017 0.000 0.919 268 N HN 1.461 nan 8.380 nan 0.000 0.548 269 G N -1.191 107.618 108.800 0.014 0.000 2.284 269 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.261 269 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.261 269 G C 0.137 175.047 174.900 0.017 0.000 0.997 269 G CA 1.285 46.393 45.100 0.013 0.000 0.621 269 G HN 0.564 nan 8.290 nan 0.000 0.534 270 K N 0.537 120.952 120.400 0.024 0.000 2.295 270 K HA 0.624 4.944 4.320 -0.000 0.000 0.239 270 K C -0.226 176.394 176.600 0.034 0.000 0.991 270 K CA -0.066 56.242 56.287 0.034 0.000 0.845 270 K CB 1.650 34.174 32.500 0.041 0.000 1.197 270 K HN 0.276 nan 8.250 nan 0.000 0.441 271 T N -0.443 114.141 114.554 0.050 0.000 2.771 271 T HA 0.522 4.872 4.350 -0.000 0.000 0.281 271 T C -0.186 174.569 174.700 0.092 0.000 0.982 271 T CA -0.999 61.117 62.100 0.028 0.000 0.978 271 T CB 0.879 69.768 68.868 0.035 0.000 0.930 271 T HN 0.754 nan 8.240 nan 0.000 0.447 272 R N 1.342 121.873 120.500 0.052 0.000 2.869 272 R HA 0.713 5.052 4.340 -0.000 0.000 0.263 272 R C -1.190 175.176 176.300 0.110 0.000 1.066 272 R CA -1.293 54.876 56.100 0.116 0.000 0.960 272 R CB 1.553 31.906 30.300 0.089 0.000 1.221 272 R HN 0.433 nan 8.270 nan 0.000 0.474 273 K N 0.576 121.071 120.400 0.158 0.000 2.095 273 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 273 K C -0.303 176.390 176.600 0.155 0.000 0.977 273 K CA -0.741 55.642 56.287 0.160 0.000 0.900 273 K CB 1.264 33.852 32.500 0.147 0.000 1.060 273 K HN 0.342 nan 8.250 nan 0.000 0.449 274 L N 1.945 123.267 121.223 0.165 0.000 2.464 274 L HA 0.127 4.467 4.340 -0.000 0.000 0.264 274 L C 0.791 177.800 176.870 0.232 0.000 1.199 274 L CA -0.328 54.602 54.840 0.151 0.000 0.818 274 L CB 0.235 42.353 42.059 0.097 0.000 1.102 274 L HN 0.606 nan 8.230 nan 0.000 0.473 275 H N 2.877 122.013 119.070 0.110 0.000 2.495 275 H HA 0.208 4.764 4.556 -0.000 0.000 0.350 275 H C -2.076 173.319 175.328 0.112 0.000 1.202 275 H CA -2.011 54.105 56.048 0.112 0.000 1.322 275 H CB 1.989 31.779 29.762 0.046 0.000 1.544 275 H HN 0.259 nan 8.280 nan 0.000 0.565 276 P HA -0.144 nan 4.420 nan 0.000 0.215 276 P C 1.498 178.877 177.300 0.132 0.000 1.153 276 P CA 1.545 64.660 63.100 0.025 0.000 0.853 276 P CB 0.246 31.872 31.700 -0.124 0.000 0.788 277 R N 0.862 121.605 120.500 0.404 0.000 2.081 277 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 277 R C 1.830 178.127 176.300 -0.006 0.000 1.131 277 R CA 1.755 57.919 56.100 0.107 0.000 0.960 277 R CB -1.238 29.064 30.300 0.003 0.000 0.856 277 R HN 0.230 nan 8.270 nan 0.000 0.436 278 E N -1.210 119.014 120.200 0.039 0.000 2.472 278 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 278 E C 1.718 178.271 176.600 -0.079 0.000 1.046 278 E CA 0.675 57.058 56.400 -0.029 0.000 0.871 278 E CB -0.083 29.611 29.700 -0.011 0.000 0.806 278 E HN 0.336 nan 8.360 nan 0.000 0.533 279 C N 0.232 119.462 119.300 -0.117 0.000 2.538 279 C HA 0.155 4.615 4.460 -0.000 0.000 0.281 279 C C 2.847 177.523 174.990 -0.522 0.000 1.320 279 C CA 0.638 59.518 59.018 -0.230 0.000 1.714 279 C CB -0.553 27.101 27.740 -0.143 0.000 2.095 279 C HN 0.568 nan 8.230 nan 0.000 0.497 280 A N 1.092 123.453 122.820 -0.765 0.000 1.865 280 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 280 A C 2.165 179.613 177.584 -0.228 0.000 1.191 280 A CA 1.636 53.177 52.037 -0.828 0.000 0.623 280 A CB -0.614 18.123 19.000 -0.438 0.000 0.826 280 A HN 0.665 nan 8.150 nan 0.000 0.444 281 R N -1.101 119.319 120.500 -0.133 0.000 2.105 281 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 281 R C 1.912 178.186 176.300 -0.045 0.000 1.135 281 R CA 1.404 57.476 56.100 -0.047 0.000 0.967 281 R CB -0.700 29.572 30.300 -0.046 0.000 0.861 281 R HN 0.401 nan 8.270 nan 0.000 0.442 282 V N 0.577 120.442 119.914 -0.081 0.000 3.217 282 V HA -0.074 4.046 4.120 -0.000 0.000 0.264 282 V C 1.375 177.459 176.094 -0.016 0.000 1.135 282 V CA 1.188 63.453 62.300 -0.059 0.000 1.142 282 V CB -0.018 31.759 31.823 -0.077 0.000 0.754 282 V HN 0.266 nan 8.190 nan 0.000 0.484 283 M N -0.608 118.999 119.600 0.012 0.000 2.382 283 M HA 0.371 4.851 4.480 -0.000 0.000 0.247 283 M C 1.716 178.123 176.300 0.179 0.000 1.104 283 M CA 0.931 56.311 55.300 0.133 0.000 1.030 283 M CB -0.092 32.654 32.600 0.242 0.000 1.424 283 M HN 0.510 nan 8.290 nan 0.000 0.486 284 G N -0.629 108.241 108.800 0.117 0.000 2.254 284 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.225 284 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.225 284 G C 0.034 174.966 174.900 0.053 0.000 1.003 284 G CA -0.374 44.763 45.100 0.062 0.000 0.622 284 G HN 0.366 nan 8.290 nan 0.000 0.507 285 Y N 2.756 123.047 120.300 -0.015 0.000 2.709 285 Y HA 0.355 4.904 4.550 -0.000 0.000 0.348 285 Y C -1.253 174.654 175.900 0.011 0.000 1.267 285 Y CA -0.042 58.051 58.100 -0.012 0.000 1.486 285 Y CB 0.162 38.637 38.460 0.024 0.000 1.356 285 Y HN 0.136 nan 8.280 nan 0.000 0.639 286 P HA 0.177 nan 4.420 nan 0.000 0.293 286 P C -0.609 176.798 177.300 0.179 0.000 1.291 286 P CA -0.531 62.646 63.100 0.128 0.000 0.867 286 P CB 1.398 33.154 31.700 0.093 0.000 1.074 287 D N 0.165 120.636 120.400 0.119 0.000 2.389 287 D HA -0.119 4.520 4.640 -0.000 0.000 0.221 287 D C 1.513 177.883 176.300 0.115 0.000 0.974 287 D CA 1.347 55.410 54.000 0.105 0.000 0.923 287 D CB -0.331 40.504 40.800 0.058 0.000 0.892 287 D HN 0.356 nan 8.370 nan 0.000 0.518 288 S N -1.131 114.651 115.700 0.137 0.000 2.558 288 S HA -0.075 4.395 4.470 -0.000 0.000 0.217 288 S C 0.665 175.356 174.600 0.153 0.000 0.975 288 S CA -0.448 57.822 58.200 0.118 0.000 0.912 288 S CB -0.314 62.949 63.200 0.105 0.000 0.776 288 S HN 0.181 nan 8.310 nan 0.000 0.526 289 Y N 3.689 124.036 120.300 0.078 0.000 2.480 289 Y HA 0.359 4.909 4.550 -0.001 0.000 0.341 289 Y C 0.173 176.110 175.900 0.062 0.000 1.031 289 Y CA -1.203 56.946 58.100 0.082 0.000 1.295 289 Y CB 0.179 38.768 38.460 0.214 0.000 1.162 289 Y HN 0.041 nan 8.280 nan 0.000 0.523 290 K N 4.895 125.079 120.400 -0.360 0.000 2.378 290 K HA 0.247 4.566 4.320 -0.000 0.000 0.288 290 K C -0.498 175.917 176.600 -0.308 0.000 1.057 290 K CA -0.245 55.884 56.287 -0.264 0.000 0.971 290 K CB 0.503 32.852 32.500 -0.251 0.000 0.975 290 K HN 0.400 nan 8.250 nan 0.000 0.475 291 V N 3.182 123.051 119.914 -0.075 0.000 2.953 291 V HA -0.015 4.105 4.120 -0.000 0.000 0.304 291 V C 0.716 176.811 176.094 0.002 0.000 1.073 291 V CA -0.617 61.709 62.300 0.043 0.000 1.064 291 V CB 0.970 32.891 31.823 0.163 0.000 1.047 291 V HN 0.745 nan 8.190 nan 0.000 0.478 292 H N 4.561 123.612 119.070 -0.032 0.000 2.848 292 H HA 0.095 4.651 4.556 -0.001 0.000 0.341 292 H C -1.584 173.727 175.328 -0.028 0.000 1.060 292 H CA -1.142 54.886 56.048 -0.035 0.000 1.444 292 H CB 1.750 31.495 29.762 -0.027 0.000 1.446 292 H HN 0.415 nan 8.280 nan 0.000 0.583 293 P HA -0.113 nan 4.420 nan 0.000 0.219 293 P C 0.062 177.358 177.300 -0.007 0.000 1.146 293 P CA 0.866 63.877 63.100 -0.149 0.000 0.808 293 P CB 0.156 31.730 31.700 -0.211 0.000 0.779 294 S N -1.482 114.321 115.700 0.172 0.000 2.411 294 S HA 0.194 4.664 4.470 -0.000 0.000 0.294 294 S C 1.072 175.668 174.600 -0.007 0.000 1.115 294 S CA -0.441 57.827 58.200 0.113 0.000 1.071 294 S CB 0.390 63.687 63.200 0.161 0.000 0.967 294 S HN -0.077 nan 8.310 nan 0.000 0.488 295 T N 3.824 118.307 114.554 -0.118 0.000 2.760 295 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 295 T C 1.922 176.394 174.700 -0.381 0.000 1.047 295 T CA 2.095 63.992 62.100 -0.340 0.000 1.139 295 T CB -0.396 68.280 68.868 -0.320 0.000 0.855 295 T HN 0.685 nan 8.240 nan 0.000 0.471 296 S N 0.614 116.227 115.700 -0.146 0.000 2.355 296 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 296 S C 2.300 176.846 174.600 -0.091 0.000 1.031 296 S CA 0.735 58.902 58.200 -0.055 0.000 0.993 296 S CB -0.214 62.967 63.200 -0.031 0.000 0.859 296 S HN 0.430 nan 8.310 nan 0.000 0.453 297 Q N 1.160 120.859 119.800 -0.168 0.000 2.050 297 Q HA 0.016 4.355 4.340 -0.000 0.000 0.202 297 Q C 2.518 178.413 176.000 -0.175 0.000 0.980 297 Q CA 1.484 57.136 55.803 -0.252 0.000 0.840 297 Q CB -0.882 27.592 28.738 -0.440 0.000 0.898 297 Q HN 0.550 nan 8.270 nan 0.000 0.424 298 A N 0.246 122.987 122.820 -0.132 0.000 1.948 298 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 298 A C 1.803 179.436 177.584 0.081 0.000 1.177 298 A CA 1.463 53.468 52.037 -0.053 0.000 0.636 298 A CB -0.777 18.209 19.000 -0.024 0.000 0.815 298 A HN 0.325 nan 8.150 nan 0.000 0.449 299 Y N -0.188 120.131 120.300 0.032 0.000 2.373 299 Y HA -0.060 4.489 4.550 -0.001 0.000 0.293 299 Y C 2.315 178.184 175.900 -0.051 0.000 1.129 299 Y CA 1.043 59.161 58.100 0.030 0.000 1.226 299 Y CB -0.319 38.141 38.460 -0.001 0.000 1.000 299 Y HN 0.398 nan 8.280 nan 0.000 0.549 300 K N 0.355 120.773 120.400 0.031 0.000 2.021 300 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 300 K C 1.866 178.370 176.600 -0.160 0.000 1.047 300 K CA 1.354 57.554 56.287 -0.146 0.000 0.943 300 K CB -0.087 32.319 32.500 -0.156 0.000 0.725 300 K HN 0.317 nan 8.250 nan 0.000 0.439 301 Q N -0.507 119.196 119.800 -0.162 0.000 2.096 301 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 301 Q C 2.001 177.825 176.000 -0.294 0.000 0.982 301 Q CA 1.781 57.439 55.803 -0.241 0.000 0.850 301 Q CB -0.115 28.418 28.738 -0.342 0.000 0.901 301 Q HN 0.249 nan 8.270 nan 0.000 0.422 302 F N -0.384 119.535 119.950 -0.053 0.000 2.206 302 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 302 F C 2.289 178.063 175.800 -0.043 0.000 1.090 302 F CA 1.178 59.140 58.000 -0.064 0.000 1.323 302 F CB -0.688 38.281 39.000 -0.052 0.000 1.028 302 F HN 0.100 nan 8.300 nan 0.000 0.492 303 G N -0.996 107.864 108.800 0.100 0.000 2.509 303 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 303 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 303 G C 1.569 176.447 174.900 -0.037 0.000 1.124 303 G CA 0.669 45.776 45.100 0.012 0.000 0.776 303 G HN 0.221 nan 8.290 nan 0.000 0.547 304 N N -0.330 118.335 118.700 -0.058 0.000 2.405 304 N HA 0.100 4.840 4.740 -0.000 0.000 0.175 304 N C 1.607 177.120 175.510 0.005 0.000 1.051 304 N CA 0.105 53.125 53.050 -0.050 0.000 0.899 304 N CB 0.190 38.637 38.487 -0.066 0.000 1.000 304 N HN 0.198 nan 8.380 nan 0.000 0.451 305 S N -0.715 115.008 115.700 0.038 0.000 2.536 305 S HA 0.299 4.769 4.470 -0.000 0.000 0.248 305 S C -0.002 174.654 174.600 0.092 0.000 1.287 305 S CA -0.223 58.036 58.200 0.099 0.000 0.978 305 S CB 0.200 63.500 63.200 0.167 0.000 0.992 305 S HN 0.032 nan 8.310 nan 0.000 0.539 306 V N -0.175 119.818 119.914 0.131 0.000 2.823 306 V HA 0.658 4.777 4.120 -0.000 0.000 0.312 306 V C -0.583 175.558 176.094 0.078 0.000 1.072 306 V CA -1.033 61.281 62.300 0.023 0.000 0.937 306 V CB 1.367 33.072 31.823 -0.197 0.000 1.013 306 V HN 0.476 nan 8.190 nan 0.000 0.430 307 V N 5.705 125.648 119.914 0.048 0.000 2.381 307 V HA 0.086 4.206 4.120 -0.000 0.000 0.257 307 V C 1.722 177.800 176.094 -0.028 0.000 1.057 307 V CA -0.145 62.184 62.300 0.047 0.000 1.013 307 V CB -0.155 31.698 31.823 0.050 0.000 1.069 307 V HN 0.807 nan 8.190 nan 0.000 0.484 308 I N 4.084 124.597 120.570 -0.095 0.000 2.091 308 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 308 I C 2.217 178.307 176.117 -0.046 0.000 1.046 308 I CA 1.817 63.020 61.300 -0.162 0.000 1.306 308 I CB -1.282 36.559 38.000 -0.265 0.000 1.018 308 I HN 0.607 nan 8.210 nan 0.000 0.404 309 N N 0.938 119.655 118.700 0.027 0.000 2.036 309 N HA -0.184 4.556 4.740 -0.000 0.000 0.199 309 N C 1.921 177.576 175.510 0.242 0.000 1.036 309 N CA 1.642 54.794 53.050 0.170 0.000 0.870 309 N CB -0.932 37.680 38.487 0.209 0.000 1.055 309 N HN 0.209 nan 8.380 nan 0.000 0.436 310 V N 1.071 121.008 119.914 0.037 0.000 2.380 310 V HA -0.193 3.926 4.120 -0.000 0.000 0.251 310 V C 2.186 178.218 176.094 -0.104 0.000 1.063 310 V CA 1.300 63.490 62.300 -0.183 0.000 1.055 310 V CB -0.582 31.016 31.823 -0.375 0.000 0.657 310 V HN 0.322 nan 8.190 nan 0.000 0.455 311 L N -0.767 120.437 121.223 -0.031 0.000 2.109 311 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 311 L C 2.663 179.629 176.870 0.160 0.000 1.086 311 L CA 1.452 56.325 54.840 0.054 0.000 0.760 311 L CB -0.631 41.371 42.059 -0.095 0.000 0.910 311 L HN 0.401 nan 8.230 nan 0.000 0.437 312 Q N -0.707 119.162 119.800 0.114 0.000 2.050 312 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 312 Q C 2.172 178.230 176.000 0.097 0.000 0.980 312 Q CA 1.783 57.630 55.803 0.074 0.000 0.840 312 Q CB -0.249 28.480 28.738 -0.015 0.000 0.898 312 Q HN 0.436 nan 8.270 nan 0.000 0.424 313 Y N 0.384 120.717 120.300 0.055 0.000 2.165 313 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 313 Y C 2.040 178.005 175.900 0.108 0.000 1.155 313 Y CA 1.064 59.211 58.100 0.078 0.000 1.164 313 Y CB -0.158 38.337 38.460 0.059 0.000 0.978 313 Y HN 0.089 nan 8.280 nan 0.000 0.513 314 I N -0.849 119.865 120.570 0.240 0.000 2.439 314 I HA -0.218 3.951 4.170 -0.000 0.000 0.251 314 I C 2.502 178.685 176.117 0.109 0.000 1.139 314 I CA 0.939 62.354 61.300 0.192 0.000 1.438 314 I CB -0.493 37.640 38.000 0.221 0.000 1.085 314 I HN 0.151 nan 8.210 nan 0.000 0.427 315 A N 0.158 123.059 122.820 0.135 0.000 1.933 315 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 315 A C 2.281 179.891 177.584 0.043 0.000 1.175 315 A CA 1.528 53.599 52.037 0.057 0.000 0.628 315 A CB -0.965 18.108 19.000 0.121 0.000 0.814 315 A HN 0.502 nan 8.150 nan 0.000 0.444 316 Y N 1.367 121.670 120.300 0.005 0.000 2.114 316 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 316 Y C 2.137 178.050 175.900 0.021 0.000 1.143 316 Y CA 2.303 60.399 58.100 -0.007 0.000 1.135 316 Y CB -0.297 38.140 38.460 -0.037 0.000 0.980 316 Y HN 0.353 nan 8.280 nan 0.000 0.499 317 N N 0.487 119.306 118.700 0.199 0.000 2.272 317 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 317 N C 1.818 177.431 175.510 0.172 0.000 1.014 317 N CA 1.603 54.745 53.050 0.153 0.000 0.870 317 N CB -0.377 38.191 38.487 0.135 0.000 0.975 317 N HN 0.471 nan 8.380 nan 0.000 0.433 318 I N 0.183 120.815 120.570 0.103 0.000 2.110 318 I HA -0.165 4.005 4.170 -0.000 0.000 0.236 318 I C 2.415 178.544 176.117 0.020 0.000 1.068 318 I CA 1.289 62.624 61.300 0.057 0.000 1.333 318 I CB -0.803 37.099 38.000 -0.163 0.000 1.054 318 I HN 0.169 nan 8.210 nan 0.000 0.402 319 G N 0.125 108.873 108.800 -0.087 0.000 2.503 319 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.221 319 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.221 319 G C 1.693 176.507 174.900 -0.143 0.000 1.131 319 G CA 1.246 46.265 45.100 -0.134 0.000 0.756 319 G HN 0.363 nan 8.290 nan 0.000 0.572 320 S N 0.763 116.350 115.700 -0.187 0.000 2.426 320 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 320 S C 2.735 177.305 174.600 -0.049 0.000 1.040 320 S CA 1.652 59.773 58.200 -0.132 0.000 1.094 320 S CB -0.680 62.457 63.200 -0.104 0.000 1.072 320 S HN 0.452 nan 8.310 nan 0.000 0.415 321 S N 1.887 117.564 115.700 -0.038 0.000 2.393 321 S HA -0.170 4.300 4.470 -0.000 0.000 0.234 321 S C 1.831 176.389 174.600 -0.070 0.000 1.064 321 S CA 1.457 59.607 58.200 -0.082 0.000 1.088 321 S CB -0.803 62.299 63.200 -0.163 0.000 0.939 321 S HN 0.329 nan 8.310 nan 0.000 0.448 322 L N 1.168 122.353 121.223 -0.063 0.000 2.079 322 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 322 L C 1.971 178.826 176.870 -0.025 0.000 1.081 322 L CA 1.283 56.096 54.840 -0.045 0.000 0.752 322 L CB -0.594 41.467 42.059 0.003 0.000 0.896 322 L HN 0.428 nan 8.230 nan 0.000 0.433 323 N N -1.009 117.684 118.700 -0.012 0.000 2.412 323 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 323 N C 0.090 175.627 175.510 0.045 0.000 1.101 323 N CA -0.170 52.877 53.050 -0.006 0.000 0.881 323 N CB 0.327 38.798 38.487 -0.027 0.000 0.969 323 N HN 0.071 nan 8.380 nan 0.000 0.459 324 F N 3.066 122.959 119.950 -0.094 0.000 2.334 324 F HA 0.209 4.736 4.527 -0.000 0.000 0.365 324 F C -0.409 175.332 175.800 -0.098 0.000 1.124 324 F CA -0.694 57.255 58.000 -0.085 0.000 1.166 324 F CB 0.184 39.137 39.000 -0.078 0.000 1.355 324 F HN -0.189 nan 8.300 nan 0.000 0.532 325 K N 7.121 127.268 120.400 -0.422 0.000 2.814 325 K HA 0.366 4.686 4.320 -0.000 0.000 0.205 325 K C -3.020 173.286 176.600 -0.490 0.000 1.093 325 K CA -1.336 54.706 56.287 -0.408 0.000 1.035 325 K CB 0.609 32.965 32.500 -0.240 0.000 1.220 325 K HN 0.337 nan 8.250 nan 0.000 0.576 326 P HA 0.148 nan 4.420 nan 0.000 0.276 326 P C -0.470 176.670 177.300 -0.266 0.000 1.244 326 P CA -0.266 62.589 63.100 -0.408 0.000 0.801 326 P CB 0.608 32.053 31.700 -0.426 0.000 1.006 327 Y N 0.000 120.216 120.300 -0.140 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.044 58.100 -0.092 0.000 1.940 327 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758