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 1w73_1_C DATA FIRST_RESID 36 DATA SEQUENCE TEALQSKFFS PLQKAXLPPN SFQGKVAFIT GGGTGLGKGX TTLLSSLGAQ DATA SEQUENCE CVIASRKXDV LKATAEQISS QTGNKVHAIQ CDVRDPDXVQ NTVSELIKVA DATA SEQUENCE GHPNIVINNA AGNFISPTER LSPNAWKTIT DIVLNGTAFV TLEIGKQLIK DATA SEQUENCE AQKGAAFLSI TTIYAETGSG FVVPSASAKA GVEAXSKSLA AEWGKYGXRF DATA SEQUENCE NVIQPGPIKT XXXXXXXXXT GTFEKEXIGR IPCGRLGTVE ELANLAAFLC DATA SEQUENCE SDYASWINGA VIKFDGGEEV LISGEFNDLR KVTKEQWDTI EEL 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.731 174.700 0.051 0.000 1.109 36 T CA 0.000 62.126 62.100 0.043 0.000 1.349 36 T CB 0.000 68.894 68.868 0.043 0.000 0.612 37 E N 1.408 121.634 120.200 0.043 0.000 2.385 37 E HA 0.485 4.812 4.350 -0.038 0.000 0.194 37 E C 2.028 178.650 176.600 0.036 0.000 1.013 37 E CA 1.077 57.504 56.400 0.046 0.000 0.866 37 E CB -0.145 29.576 29.700 0.035 0.000 0.832 37 E HN 0.481 nan 8.360 nan 0.000 0.500 38 A N 1.239 124.074 122.820 0.026 0.000 1.929 38 A HA 0.007 4.304 4.320 -0.038 0.000 0.216 38 A C 2.162 179.752 177.584 0.010 0.000 1.176 38 A CA 0.845 52.887 52.037 0.008 0.000 0.628 38 A CB -0.583 18.420 19.000 0.006 0.000 0.816 38 A HN 0.303 nan 8.150 nan 0.000 0.444 39 L N -0.701 120.552 121.223 0.051 0.000 2.083 39 L HA -0.248 4.070 4.340 -0.038 0.000 0.209 39 L C 2.879 179.775 176.870 0.044 0.000 1.083 39 L CA 1.600 56.510 54.840 0.116 0.000 0.752 39 L CB -0.365 41.746 42.059 0.088 0.000 0.899 39 L HN 0.467 nan 8.230 nan 0.000 0.433 40 Q N -1.441 118.378 119.800 0.031 0.000 2.083 40 Q HA -0.191 4.126 4.340 -0.038 0.000 0.198 40 Q C 2.463 178.507 176.000 0.073 0.000 0.969 40 Q CA 1.673 57.527 55.803 0.085 0.000 0.838 40 Q CB -0.153 28.722 28.738 0.229 0.000 0.900 40 Q HN 0.418 nan 8.270 nan 0.000 0.436 41 S N 0.553 116.273 115.700 0.034 0.000 2.368 41 S HA -0.169 4.279 4.470 -0.038 0.000 0.225 41 S C 1.899 176.454 174.600 -0.075 0.000 1.030 41 S CA 1.233 59.436 58.200 0.004 0.000 0.999 41 S CB 0.013 63.208 63.200 -0.008 0.000 0.844 41 S HN 0.192 nan 8.310 nan 0.000 0.459 42 K N -0.833 119.464 120.400 -0.170 0.000 2.062 42 K HA 0.044 4.342 4.320 -0.038 0.000 0.205 42 K C 1.447 177.746 176.600 -0.503 0.000 1.051 42 K CA 1.280 57.337 56.287 -0.384 0.000 0.941 42 K CB -0.201 31.956 32.500 -0.572 0.000 0.719 42 K HN 0.495 nan 8.250 nan 0.000 0.440 43 F N -0.972 118.819 119.950 -0.265 0.000 2.754 43 F HA 0.115 4.618 4.527 -0.039 0.000 0.297 43 F C 0.767 176.313 175.800 -0.424 0.000 1.122 43 F CA 0.250 58.010 58.000 -0.400 0.000 1.400 43 F CB 0.469 39.147 39.000 -0.537 0.000 1.117 43 F HN -0.087 nan 8.300 nan 0.000 0.587 44 F N -1.220 118.792 119.950 0.105 0.000 2.805 44 F HA 0.218 4.724 4.527 -0.035 0.000 0.317 44 F C 0.973 176.782 175.800 0.015 0.000 1.146 44 F CA -0.623 57.409 58.000 0.054 0.000 1.265 44 F CB 0.179 39.202 39.000 0.037 0.000 0.992 44 F HN -0.346 nan 8.300 nan 0.000 0.511 45 S N 3.563 119.335 115.700 0.118 0.000 2.544 45 S HA 0.089 4.536 4.470 -0.038 0.000 0.290 45 S C -1.901 172.742 174.600 0.071 0.000 1.276 45 S CA -1.151 57.083 58.200 0.057 0.000 1.075 45 S CB 0.220 63.412 63.200 -0.014 0.000 0.849 45 S HN 0.050 nan 8.310 nan 0.000 0.494 46 P HA 0.144 nan 4.420 nan 0.000 0.271 46 P C -0.929 176.399 177.300 0.047 0.000 1.220 46 P CA -0.175 62.962 63.100 0.062 0.000 0.768 46 P CB 0.354 32.087 31.700 0.054 0.000 0.848 47 L N 3.946 125.201 121.223 0.053 0.000 2.295 47 L HA 0.217 4.535 4.340 -0.038 0.000 0.281 47 L C 1.053 177.945 176.870 0.038 0.000 1.018 47 L CA -0.187 54.675 54.840 0.036 0.000 0.841 47 L CB 1.001 43.078 42.059 0.031 0.000 1.218 47 L HN 0.393 nan 8.230 nan 0.000 0.424 48 Q N 2.496 122.313 119.800 0.029 0.000 2.247 48 Q HA 0.062 4.379 4.340 -0.038 0.000 0.204 48 Q C -0.137 175.874 176.000 0.019 0.000 0.872 48 Q CA -0.060 55.760 55.803 0.028 0.000 0.951 48 Q CB 0.584 29.338 28.738 0.027 0.000 1.099 48 Q HN 0.545 nan 8.270 nan 0.000 0.501 49 K N -0.574 119.835 120.400 0.016 0.000 2.098 49 K HA 0.644 4.941 4.320 -0.038 0.000 0.257 49 K C 0.041 176.650 176.600 0.015 0.000 0.999 49 K CA -0.502 55.793 56.287 0.013 0.000 0.924 49 K CB 0.931 33.437 32.500 0.010 0.000 1.028 49 K HN -0.123 nan 8.250 nan 0.000 0.466 53 P HA 0.305 nan 4.420 nan 0.000 0.268 53 P C -2.508 174.839 177.300 0.077 0.000 1.205 53 P CA -0.882 62.252 63.100 0.056 0.000 0.771 53 P CB -0.177 31.566 31.700 0.073 0.000 0.858 54 P HA -0.092 nan 4.420 nan 0.000 0.266 54 P C 0.398 177.741 177.300 0.071 0.000 1.186 54 P CA 0.660 63.799 63.100 0.065 0.000 0.767 54 P CB 0.039 31.766 31.700 0.045 0.000 0.820 55 N N 0.240 118.990 118.700 0.084 0.000 2.678 55 N HA -0.220 4.498 4.740 -0.038 0.000 0.250 55 N C 0.740 176.296 175.510 0.077 0.000 1.136 55 N CA 1.327 54.426 53.050 0.082 0.000 0.757 55 N CB -1.473 37.045 38.487 0.053 0.000 1.135 55 N HN 0.408 nan 8.380 nan 0.000 0.565 56 S N -2.129 113.620 115.700 0.082 0.000 2.474 56 S HA -0.006 4.441 4.470 -0.038 0.000 0.235 56 S C 1.204 175.705 174.600 -0.165 0.000 0.997 56 S CA 0.570 58.756 58.200 -0.024 0.000 0.949 56 S CB -0.253 62.937 63.200 -0.017 0.000 0.766 56 S HN 0.356 nan 8.310 nan 0.000 0.517 57 F N 1.995 121.973 119.950 0.047 0.000 2.641 57 F HA 0.355 4.859 4.527 -0.038 0.000 0.302 57 F C 1.003 176.814 175.800 0.018 0.000 1.098 57 F CA -0.908 57.110 58.000 0.031 0.000 1.318 57 F CB -0.056 38.961 39.000 0.028 0.000 1.035 57 F HN 0.248 nan 8.300 nan 0.000 0.551 58 Q N 0.626 120.505 119.800 0.130 0.000 2.286 58 Q HA 0.273 4.590 4.340 -0.038 0.000 0.290 58 Q C 1.313 177.350 176.000 0.062 0.000 1.049 58 Q CA 1.178 57.031 55.803 0.083 0.000 0.923 58 Q CB 0.561 29.330 28.738 0.051 0.000 1.183 58 Q HN 0.565 nan 8.270 nan 0.000 0.383 59 G N 2.755 111.590 108.800 0.057 0.000 2.179 59 G HA2 -0.214 3.723 3.960 -0.038 0.000 0.260 59 G HA3 -0.214 3.723 3.960 -0.038 0.000 0.260 59 G C -0.343 174.590 174.900 0.054 0.000 0.977 59 G CA 0.238 45.363 45.100 0.041 0.000 0.641 59 G HN 0.545 nan 8.290 nan 0.000 0.533 60 K N 0.352 120.808 120.400 0.093 0.000 2.130 60 K HA 0.666 4.964 4.320 -0.038 0.000 0.268 60 K C 0.031 176.681 176.600 0.083 0.000 0.983 60 K CA -0.550 55.804 56.287 0.113 0.000 0.893 60 K CB 2.368 35.010 32.500 0.237 0.000 1.066 60 K HN 0.652 nan 8.250 nan 0.000 0.450 61 V N 0.499 120.446 119.914 0.056 0.000 2.459 61 V HA 0.749 4.847 4.120 -0.038 0.000 0.295 61 V C -0.951 175.158 176.094 0.025 0.000 1.029 61 V CA -0.548 61.773 62.300 0.035 0.000 0.874 61 V CB 1.292 33.127 31.823 0.021 0.000 0.985 61 V HN 0.800 nan 8.190 nan 0.000 0.438 62 A N 6.358 129.187 122.820 0.015 0.000 2.331 62 A HA 0.832 5.129 4.320 -0.038 0.000 0.320 62 A C -1.209 176.414 177.584 0.065 0.000 1.138 62 A CA -0.523 51.511 52.037 -0.006 0.000 0.790 62 A CB 1.171 20.121 19.000 -0.084 0.000 1.206 62 A HN 1.242 nan 8.150 nan 0.000 0.470 63 F N 3.043 122.935 119.950 -0.098 0.000 2.426 63 F HA 0.728 5.233 4.527 -0.038 0.000 0.348 63 F C -1.085 174.672 175.800 -0.072 0.000 1.124 63 F CA -1.103 56.853 58.000 -0.072 0.000 1.008 63 F CB 1.179 40.137 39.000 -0.070 0.000 1.139 63 F HN 0.354 nan 8.300 nan 0.000 0.452 64 I N 5.339 125.555 120.570 -0.591 0.000 2.448 64 I HA 0.236 4.384 4.170 -0.038 0.000 0.281 64 I C -0.147 175.624 176.117 -0.578 0.000 1.027 64 I CA -0.529 60.497 61.300 -0.457 0.000 1.111 64 I CB 1.851 39.699 38.000 -0.254 0.000 1.236 64 I HN 0.649 nan 8.210 nan 0.000 0.452 65 T N 1.812 116.066 114.554 -0.500 0.000 2.919 65 T HA 0.477 4.804 4.350 -0.038 0.000 0.302 65 T C 1.157 175.746 174.700 -0.186 0.000 1.031 65 T CA 0.109 62.014 62.100 -0.324 0.000 1.127 65 T CB 1.224 70.002 68.868 -0.151 0.000 0.952 65 T HN 1.204 nan 8.240 nan 0.000 0.540 66 G N 1.793 110.509 108.800 -0.139 0.000 2.198 66 G HA2 -0.187 3.751 3.960 -0.038 0.000 0.260 66 G HA3 -0.187 3.751 3.960 -0.038 0.000 0.260 66 G C 0.974 175.810 174.900 -0.106 0.000 1.025 66 G CA 0.196 45.237 45.100 -0.098 0.000 0.769 66 G HN 1.453 nan 8.290 nan 0.000 0.507 67 G N -0.129 108.588 108.800 -0.138 0.000 2.559 67 G HA2 0.263 4.200 3.960 -0.038 0.000 0.216 67 G HA3 0.263 4.200 3.960 -0.038 0.000 0.216 67 G C 1.495 176.341 174.900 -0.090 0.000 1.126 67 G CA 1.234 46.257 45.100 -0.128 0.000 0.778 67 G HN 1.324 nan 8.290 nan 0.000 0.543 68 G N -0.408 108.347 108.800 -0.075 0.000 2.712 68 G HA2 0.316 4.253 3.960 -0.038 0.000 0.212 68 G HA3 0.316 4.253 3.960 -0.038 0.000 0.212 68 G C 0.760 175.632 174.900 -0.046 0.000 1.142 68 G CA 1.142 46.209 45.100 -0.057 0.000 0.789 68 G HN 0.677 nan 8.290 nan 0.000 0.535 69 T N -4.345 110.181 114.554 -0.047 0.000 2.865 69 T HA 0.617 4.944 4.350 -0.038 0.000 0.294 69 T C 1.052 175.730 174.700 -0.035 0.000 1.119 69 T CA 0.414 62.492 62.100 -0.035 0.000 1.007 69 T CB 1.828 70.678 68.868 -0.030 0.000 1.225 69 T HN 1.228 nan 8.240 nan 0.000 0.515 70 G N 1.037 109.822 108.800 -0.025 0.000 2.698 70 G HA2 -0.302 3.635 3.960 -0.038 0.000 0.337 70 G HA3 -0.302 3.635 3.960 -0.038 0.000 0.337 70 G C 0.737 175.621 174.900 -0.027 0.000 1.286 70 G CA 0.871 45.959 45.100 -0.019 0.000 1.000 70 G HN 0.950 nan 8.290 nan 0.000 0.547 71 L N 2.024 123.230 121.223 -0.029 0.000 2.056 71 L HA 0.171 4.488 4.340 -0.038 0.000 0.207 71 L C 3.324 180.158 176.870 -0.060 0.000 1.078 71 L CA 2.744 57.560 54.840 -0.040 0.000 0.749 71 L CB -1.157 40.880 42.059 -0.036 0.000 0.901 71 L HN 0.735 nan 8.230 nan 0.000 0.433 72 G N -0.811 107.951 108.800 -0.065 0.000 2.418 72 G HA2 -0.323 3.614 3.960 -0.038 0.000 0.217 72 G HA3 -0.323 3.614 3.960 -0.038 0.000 0.217 72 G C 1.733 176.583 174.900 -0.083 0.000 1.158 72 G CA 0.966 46.016 45.100 -0.084 0.000 0.771 72 G HN 0.369 nan 8.290 nan 0.000 0.545 73 K N 0.587 120.947 120.400 -0.066 0.000 2.026 73 K HA 0.042 4.340 4.320 -0.038 0.000 0.208 73 K C 1.790 178.355 176.600 -0.058 0.000 1.048 73 K CA 0.863 57.115 56.287 -0.058 0.000 0.929 73 K CB -0.676 31.798 32.500 -0.044 0.000 0.713 73 K HN 0.263 nan 8.250 nan 0.000 0.439 77 T N 3.112 117.623 114.554 -0.072 0.000 2.652 77 T HA -0.054 4.274 4.350 -0.038 0.000 0.267 77 T C 1.863 176.528 174.700 -0.058 0.000 1.039 77 T CA 1.719 63.787 62.100 -0.054 0.000 1.153 77 T CB -0.380 68.464 68.868 -0.041 0.000 0.863 77 T HN 0.128 nan 8.240 nan 0.000 0.428 78 L N 0.791 121.970 121.223 -0.072 0.000 2.017 78 L HA 0.041 4.358 4.340 -0.038 0.000 0.208 78 L C 2.215 179.018 176.870 -0.112 0.000 1.073 78 L CA 1.563 56.360 54.840 -0.071 0.000 0.745 78 L CB -0.704 41.313 42.059 -0.071 0.000 0.894 78 L HN 0.247 nan 8.230 nan 0.000 0.432 79 L N -1.395 119.711 121.223 -0.196 0.000 2.012 79 L HA -0.232 4.085 4.340 -0.038 0.000 0.210 79 L C 2.690 179.462 176.870 -0.162 0.000 1.073 79 L CA 1.588 56.234 54.840 -0.324 0.000 0.748 79 L CB -0.893 40.938 42.059 -0.381 0.000 0.891 79 L HN 0.296 nan 8.230 nan 0.000 0.431 80 S N -0.300 115.341 115.700 -0.098 0.000 2.359 80 S HA -0.224 4.223 4.470 -0.038 0.000 0.224 80 S C 2.224 176.819 174.600 -0.008 0.000 1.035 80 S CA 1.795 59.971 58.200 -0.040 0.000 1.018 80 S CB -0.256 62.925 63.200 -0.032 0.000 0.876 80 S HN 0.635 nan 8.310 nan 0.000 0.448 81 S N 0.819 116.513 115.700 -0.009 0.000 2.442 81 S HA 0.047 4.494 4.470 -0.038 0.000 0.236 81 S C 1.485 176.113 174.600 0.048 0.000 1.007 81 S CA 0.831 59.040 58.200 0.015 0.000 0.965 81 S CB -0.515 62.691 63.200 0.009 0.000 0.773 81 S HN 0.551 nan 8.310 nan 0.000 0.504 82 L N 0.739 122.004 121.223 0.070 0.000 2.611 82 L HA 0.383 4.700 4.340 -0.038 0.000 0.229 82 L C 1.782 178.768 176.870 0.193 0.000 1.137 82 L CA 0.324 55.264 54.840 0.167 0.000 0.901 82 L CB -0.277 41.975 42.059 0.321 0.000 1.098 82 L HN 0.612 nan 8.230 nan 0.000 0.456 83 G N -0.222 108.648 108.800 0.117 0.000 2.179 83 G HA2 -0.223 3.715 3.960 -0.038 0.000 0.220 83 G HA3 -0.223 3.715 3.960 -0.038 0.000 0.220 83 G C 0.414 175.379 174.900 0.108 0.000 0.990 83 G CA -0.139 45.025 45.100 0.106 0.000 0.646 83 G HN 0.437 nan 8.290 nan 0.000 0.517 84 A N 0.050 122.933 122.820 0.106 0.000 2.445 84 A HA 0.601 4.898 4.320 -0.038 0.000 0.242 84 A C 0.590 178.191 177.584 0.029 0.000 1.075 84 A CA 0.839 52.918 52.037 0.070 0.000 0.777 84 A CB 0.399 19.385 19.000 -0.024 0.000 1.013 84 A HN 0.706 nan 8.150 nan 0.000 0.493 85 Q N 1.175 120.995 119.800 0.033 0.000 2.349 85 Q HA 0.406 4.723 4.340 -0.038 0.000 0.254 85 Q C -1.221 174.792 176.000 0.020 0.000 0.980 85 Q CA -0.412 55.406 55.803 0.025 0.000 0.924 85 Q CB 0.374 29.127 28.738 0.025 0.000 1.209 85 Q HN 0.789 nan 8.270 nan 0.000 0.445 86 C N 3.282 122.592 119.300 0.017 0.000 2.391 86 C HA 0.720 5.157 4.460 -0.038 0.000 0.339 86 C C -0.356 174.666 174.990 0.054 0.000 1.205 86 C CA -0.725 58.300 59.018 0.011 0.000 1.937 86 C CB 1.162 28.884 27.740 -0.029 0.000 2.341 86 C HN 0.624 nan 8.230 nan 0.000 0.516 87 V N 4.116 124.074 119.914 0.074 0.000 2.531 87 V HA 0.553 4.650 4.120 -0.038 0.000 0.301 87 V C -0.228 175.869 176.094 0.004 0.000 1.034 87 V CA -0.238 62.148 62.300 0.142 0.000 0.865 87 V CB 1.387 33.389 31.823 0.297 0.000 0.995 87 V HN 0.799 nan 8.190 nan 0.000 0.424 88 I N 1.806 122.359 120.570 -0.028 0.000 2.603 88 I HA 1.051 5.198 4.170 -0.038 0.000 0.300 88 I C -0.241 175.807 176.117 -0.114 0.000 1.017 88 I CA -0.839 60.370 61.300 -0.151 0.000 1.098 88 I CB 2.242 40.174 38.000 -0.113 0.000 1.279 88 I HN 0.631 nan 8.210 nan 0.000 0.437 89 A N 3.947 126.648 122.820 -0.199 0.000 2.437 89 A HA 0.867 5.164 4.320 -0.038 0.000 0.293 89 A C -0.474 177.066 177.584 -0.073 0.000 1.038 89 A CA 0.121 52.110 52.037 -0.080 0.000 0.708 89 A CB 1.399 20.408 19.000 0.016 0.000 1.251 89 A HN 1.217 nan 8.150 nan 0.000 0.409 90 S N 1.879 117.566 115.700 -0.022 0.000 2.714 90 S HA 0.512 4.959 4.470 -0.038 0.000 0.280 90 S C 0.419 175.022 174.600 0.005 0.000 1.200 90 S CA -0.513 57.679 58.200 -0.013 0.000 0.900 90 S CB 0.530 63.708 63.200 -0.035 0.000 1.235 90 S HN 0.609 nan 8.310 nan 0.000 0.512 91 R N 0.644 121.147 120.500 0.004 0.000 2.080 91 R HA 0.278 4.596 4.340 -0.038 0.000 0.222 91 R C 0.449 176.753 176.300 0.005 0.000 1.107 91 R CA 0.731 56.838 56.100 0.012 0.000 0.980 91 R CB -0.226 30.082 30.300 0.014 0.000 0.879 91 R HN 0.502 nan 8.270 nan 0.000 0.439 95 V N 1.463 121.365 119.914 -0.020 0.000 2.358 95 V HA -0.089 4.008 4.120 -0.038 0.000 0.246 95 V C 2.793 178.869 176.094 -0.031 0.000 1.047 95 V CA 1.480 63.767 62.300 -0.023 0.000 1.035 95 V CB -0.614 31.196 31.823 -0.021 0.000 0.658 95 V HN 0.121 nan 8.190 nan 0.000 0.452 96 L N 0.081 121.284 121.223 -0.034 0.000 1.990 96 L HA -0.194 4.124 4.340 -0.038 0.000 0.213 96 L C 2.459 179.298 176.870 -0.052 0.000 1.072 96 L CA 1.972 56.786 54.840 -0.044 0.000 0.755 96 L CB -0.823 41.210 42.059 -0.043 0.000 0.889 96 L HN 0.237 nan 8.230 nan 0.000 0.432 97 K N -1.446 118.923 120.400 -0.052 0.000 2.026 97 K HA -0.160 4.137 4.320 -0.038 0.000 0.208 97 K C 2.028 178.601 176.600 -0.044 0.000 1.048 97 K CA 1.331 57.583 56.287 -0.058 0.000 0.929 97 K CB -0.284 32.184 32.500 -0.054 0.000 0.713 97 K HN 0.410 nan 8.250 nan 0.000 0.439 98 A N 0.804 123.604 122.820 -0.034 0.000 1.883 98 A HA -0.195 4.102 4.320 -0.038 0.000 0.217 98 A C 2.254 179.822 177.584 -0.028 0.000 1.186 98 A CA 2.337 54.358 52.037 -0.027 0.000 0.624 98 A CB -1.118 17.869 19.000 -0.021 0.000 0.822 98 A HN 0.307 nan 8.150 nan 0.000 0.444 99 T N 0.229 114.764 114.554 -0.031 0.000 2.684 99 T HA -0.054 4.274 4.350 -0.038 0.000 0.267 99 T C 2.215 176.894 174.700 -0.034 0.000 1.036 99 T CA 1.780 63.860 62.100 -0.032 0.000 1.148 99 T CB -0.505 68.340 68.868 -0.038 0.000 0.863 99 T HN 0.626 nan 8.240 nan 0.000 0.436 100 A N 1.152 123.948 122.820 -0.040 0.000 1.933 100 A HA -0.130 4.167 4.320 -0.038 0.000 0.218 100 A C 2.196 179.763 177.584 -0.029 0.000 1.175 100 A CA 1.836 53.850 52.037 -0.039 0.000 0.628 100 A CB -0.547 18.418 19.000 -0.057 0.000 0.814 100 A HN 0.533 nan 8.150 nan 0.000 0.444 101 E N -0.951 119.231 120.200 -0.030 0.000 2.047 101 E HA -0.186 4.141 4.350 -0.038 0.000 0.191 101 E C 2.312 178.902 176.600 -0.015 0.000 0.987 101 E CA 1.149 57.536 56.400 -0.021 0.000 0.799 101 E CB -0.130 29.557 29.700 -0.021 0.000 0.752 101 E HN 0.686 nan 8.360 nan 0.000 0.449 102 Q N 0.372 120.162 119.800 -0.017 0.000 2.124 102 Q HA -0.178 4.139 4.340 -0.038 0.000 0.202 102 Q C 2.132 178.124 176.000 -0.013 0.000 0.977 102 Q CA 1.183 56.977 55.803 -0.014 0.000 0.850 102 Q CB 0.013 28.742 28.738 -0.015 0.000 0.901 102 Q HN 0.350 nan 8.270 nan 0.000 0.429 103 I N -0.140 120.420 120.570 -0.017 0.000 2.233 103 I HA -0.217 3.930 4.170 -0.038 0.000 0.243 103 I C 2.541 178.652 176.117 -0.010 0.000 1.093 103 I CA 0.686 61.976 61.300 -0.016 0.000 1.380 103 I CB -0.273 37.713 38.000 -0.024 0.000 1.067 103 I HN 0.087 nan 8.210 nan 0.000 0.413 104 S N 0.431 116.127 115.700 -0.007 0.000 2.387 104 S HA -0.211 4.236 4.470 -0.038 0.000 0.230 104 S C 2.183 176.783 174.600 0.001 0.000 1.035 104 S CA 2.021 60.221 58.200 -0.000 0.000 1.014 104 S CB -0.264 62.937 63.200 0.002 0.000 0.836 104 S HN 0.640 nan 8.310 nan 0.000 0.466 105 S N 0.124 115.823 115.700 -0.001 0.000 2.470 105 S HA 0.037 4.485 4.470 -0.038 0.000 0.225 105 S C 1.808 176.408 174.600 0.001 0.000 1.006 105 S CA 0.569 58.769 58.200 0.000 0.000 0.934 105 S CB -0.300 62.899 63.200 -0.001 0.000 0.778 105 S HN 0.587 nan 8.310 nan 0.000 0.517 106 Q N 1.283 121.082 119.800 -0.001 0.000 2.137 106 Q HA -0.083 4.234 4.340 -0.038 0.000 0.198 106 Q C 1.946 177.947 176.000 0.002 0.000 0.960 106 Q CA 1.784 57.587 55.803 -0.001 0.000 0.847 106 Q CB -0.155 28.581 28.738 -0.004 0.000 0.915 106 Q HN 0.840 nan 8.270 nan 0.000 0.448 107 T N -5.329 109.226 114.554 0.003 0.000 2.990 107 T HA 0.288 4.615 4.350 -0.038 0.000 0.249 107 T C 1.298 176.004 174.700 0.011 0.000 1.039 107 T CA 0.717 62.821 62.100 0.007 0.000 1.036 107 T CB 0.669 69.540 68.868 0.004 0.000 0.994 107 T HN 0.424 nan 8.240 nan 0.000 0.489 108 G N 1.862 110.668 108.800 0.009 0.000 2.162 108 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.260 108 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.260 108 G C -0.159 174.750 174.900 0.015 0.000 0.976 108 G CA 0.027 45.134 45.100 0.012 0.000 0.655 108 G HN 0.637 nan 8.290 nan 0.000 0.533 109 N N 0.690 119.399 118.700 0.015 0.000 2.362 109 N HA 0.422 5.139 4.740 -0.038 0.000 0.298 109 N C 0.152 175.673 175.510 0.019 0.000 1.048 109 N CA -0.433 52.628 53.050 0.019 0.000 0.858 109 N CB 1.357 39.857 38.487 0.021 0.000 1.218 109 N HN 0.673 nan 8.380 nan 0.000 0.488 110 K N -0.306 120.110 120.400 0.026 0.000 2.368 110 K HA 0.354 4.651 4.320 -0.038 0.000 0.282 110 K C -0.632 175.993 176.600 0.043 0.000 1.035 110 K CA -0.457 55.852 56.287 0.036 0.000 0.973 110 K CB 0.592 33.120 32.500 0.047 0.000 0.957 110 K HN 0.071 nan 8.250 nan 0.000 0.474 111 V N 3.850 123.789 119.914 0.042 0.000 2.384 111 V HA 0.133 4.230 4.120 -0.038 0.000 0.287 111 V C -0.270 175.869 176.094 0.076 0.000 1.020 111 V CA -0.815 61.511 62.300 0.044 0.000 0.850 111 V CB 0.990 32.816 31.823 0.005 0.000 0.987 111 V HN 0.787 nan 8.190 nan 0.000 0.436 112 H N 3.277 122.349 119.070 0.003 0.000 2.473 112 H HA 0.703 5.236 4.556 -0.038 0.000 0.327 112 H C -0.272 175.063 175.328 0.012 0.000 1.105 112 H CA -0.283 55.772 56.048 0.011 0.000 1.280 112 H CB 1.984 31.759 29.762 0.022 0.000 1.450 112 H HN 0.781 nan 8.280 nan 0.000 0.492 113 A N 6.199 128.845 122.820 -0.291 0.000 2.305 113 A HA 0.553 4.850 4.320 -0.038 0.000 0.322 113 A C -0.509 177.015 177.584 -0.101 0.000 1.187 113 A CA -0.625 51.324 52.037 -0.146 0.000 0.825 113 A CB 0.411 19.326 19.000 -0.142 0.000 1.164 113 A HN 0.674 nan 8.150 nan 0.000 0.498 114 I N 1.572 122.163 120.570 0.036 0.000 2.499 114 I HA 0.257 4.404 4.170 -0.038 0.000 0.288 114 I C -0.034 176.121 176.117 0.063 0.000 1.048 114 I CA -0.452 60.901 61.300 0.089 0.000 1.062 114 I CB 2.087 40.203 38.000 0.194 0.000 1.238 114 I HN 0.785 nan 8.210 nan 0.000 0.426 115 Q N 4.865 124.692 119.800 0.046 0.000 2.286 115 Q HA 0.316 4.633 4.340 -0.038 0.000 0.267 115 Q C -1.273 174.764 176.000 0.062 0.000 1.028 115 Q CA 0.123 55.949 55.803 0.039 0.000 0.901 115 Q CB 1.202 29.955 28.738 0.025 0.000 1.183 115 Q HN 0.753 nan 8.270 nan 0.000 0.392 116 C N 4.522 123.860 119.300 0.064 0.000 2.871 116 C HA 0.260 4.697 4.460 -0.038 0.000 0.378 116 C C -1.414 173.620 174.990 0.074 0.000 1.052 116 C CA -0.834 58.236 59.018 0.086 0.000 1.250 116 C CB 1.579 29.402 27.740 0.139 0.000 1.689 116 C HN 0.902 nan 8.230 nan 0.000 0.506 117 D N 3.358 123.804 120.400 0.075 0.000 2.396 117 D HA 0.197 4.814 4.640 -0.038 0.000 0.225 117 D C 1.351 177.720 176.300 0.114 0.000 1.121 117 D CA -0.036 54.011 54.000 0.078 0.000 0.853 117 D CB 1.695 42.536 40.800 0.068 0.000 1.043 117 D HN 0.643 nan 8.370 nan 0.000 0.500 118 V N 3.357 123.344 119.914 0.122 0.000 3.026 118 V HA -0.150 3.947 4.120 -0.038 0.000 0.265 118 V C 1.867 178.110 176.094 0.248 0.000 1.121 118 V CA 1.308 63.712 62.300 0.175 0.000 1.142 118 V CB -0.835 31.073 31.823 0.142 0.000 0.730 118 V HN 0.575 nan 8.190 nan 0.000 0.503 119 R N 1.029 121.654 120.500 0.207 0.000 2.310 119 R HA 0.140 4.457 4.340 -0.038 0.000 0.202 119 R C 0.044 176.544 176.300 0.334 0.000 0.933 119 R CA 0.659 56.931 56.100 0.287 0.000 1.054 119 R CB -0.340 30.058 30.300 0.164 0.000 0.985 119 R HN 0.566 nan 8.270 nan 0.000 0.489 120 D N 1.305 121.831 120.400 0.209 0.000 2.392 120 D HA 0.255 4.872 4.640 -0.038 0.000 0.228 120 D C -1.874 174.420 176.300 -0.011 0.000 1.074 120 D CA -2.609 51.443 54.000 0.087 0.000 0.838 120 D CB 2.105 42.942 40.800 0.061 0.000 1.067 120 D HN -0.154 nan 8.370 nan 0.000 0.511 121 P HA -0.063 nan 4.420 nan 0.000 0.217 121 P C -0.170 177.041 177.300 -0.148 0.000 1.150 121 P CA 0.681 63.567 63.100 -0.356 0.000 0.832 121 P CB 0.212 31.560 31.700 -0.587 0.000 0.787 125 Q N 1.276 121.074 119.800 -0.004 0.000 2.045 125 Q HA -0.271 4.046 4.340 -0.038 0.000 0.206 125 Q C 1.781 177.765 176.000 -0.027 0.000 0.991 125 Q CA 2.874 58.663 55.803 -0.022 0.000 0.851 125 Q CB -0.156 28.563 28.738 -0.033 0.000 0.911 125 Q HN 0.833 nan 8.270 nan 0.000 0.418 126 N N -1.098 117.594 118.700 -0.013 0.000 2.166 126 N HA -0.129 4.588 4.740 -0.038 0.000 0.186 126 N C 1.672 177.176 175.510 -0.011 0.000 1.019 126 N CA 1.539 54.583 53.050 -0.010 0.000 0.856 126 N CB -0.063 38.427 38.487 0.006 0.000 0.993 126 N HN 0.209 nan 8.380 nan 0.000 0.426 127 T N 0.519 115.077 114.554 0.006 0.000 2.708 127 T HA -0.071 4.256 4.350 -0.038 0.000 0.266 127 T C 2.169 176.815 174.700 -0.090 0.000 1.037 127 T CA 0.771 62.884 62.100 0.021 0.000 1.146 127 T CB -0.248 68.685 68.868 0.107 0.000 0.865 127 T HN 0.000 nan 8.240 nan 0.000 0.435 128 V N 1.133 120.956 119.914 -0.152 0.000 2.307 128 V HA -0.159 3.938 4.120 -0.038 0.000 0.245 128 V C 2.714 178.689 176.094 -0.198 0.000 1.045 128 V CA 1.879 64.024 62.300 -0.259 0.000 1.024 128 V CB -0.829 30.877 31.823 -0.194 0.000 0.651 128 V HN 0.474 nan 8.190 nan 0.000 0.449 129 S N -0.650 114.973 115.700 -0.127 0.000 2.365 129 S HA -0.312 4.135 4.470 -0.038 0.000 0.225 129 S C 2.114 176.645 174.600 -0.116 0.000 1.039 129 S CA 2.306 60.438 58.200 -0.113 0.000 1.033 129 S CB -0.300 62.857 63.200 -0.071 0.000 0.887 129 S HN 0.727 nan 8.310 nan 0.000 0.447 130 E N 0.050 120.200 120.200 -0.083 0.000 2.077 130 E HA -0.185 4.142 4.350 -0.038 0.000 0.193 130 E C 2.171 178.704 176.600 -0.112 0.000 0.989 130 E CA 1.394 57.752 56.400 -0.069 0.000 0.800 130 E CB -0.317 29.383 29.700 -0.001 0.000 0.746 130 E HN 0.523 nan 8.360 nan 0.000 0.452 131 L N 0.927 122.077 121.223 -0.122 0.000 2.013 131 L HA -0.203 4.115 4.340 -0.038 0.000 0.212 131 L C 2.119 178.876 176.870 -0.190 0.000 1.073 131 L CA 1.833 56.586 54.840 -0.143 0.000 0.753 131 L CB -0.410 41.499 42.059 -0.250 0.000 0.890 131 L HN 0.216 nan 8.230 nan 0.000 0.432 132 I N -0.735 119.687 120.570 -0.245 0.000 2.315 132 I HA -0.256 3.892 4.170 -0.038 0.000 0.248 132 I C 2.500 178.478 176.117 -0.232 0.000 1.117 132 I CA 1.263 62.367 61.300 -0.327 0.000 1.404 132 I CB -0.259 37.465 38.000 -0.461 0.000 1.071 132 I HN 0.251 nan 8.210 nan 0.000 0.419 133 K N 0.351 120.644 120.400 -0.178 0.000 2.026 133 K HA -0.139 4.158 4.320 -0.038 0.000 0.208 133 K C 1.850 178.366 176.600 -0.140 0.000 1.048 133 K CA 1.726 57.932 56.287 -0.136 0.000 0.929 133 K CB -0.121 32.314 32.500 -0.109 0.000 0.713 133 K HN 0.347 nan 8.250 nan 0.000 0.439 134 V N -3.661 116.142 119.914 -0.185 0.000 3.506 134 V HA 0.332 4.429 4.120 -0.038 0.000 0.263 134 V C 1.218 177.205 176.094 -0.179 0.000 1.203 134 V CA 1.084 63.243 62.300 -0.234 0.000 1.133 134 V CB 0.567 32.092 31.823 -0.497 0.000 0.802 134 V HN 0.201 nan 8.190 nan 0.000 0.459 135 A N -0.673 122.063 122.820 -0.139 0.000 1.817 135 A HA 0.746 5.043 4.320 -0.038 0.000 0.204 135 A C 1.240 178.782 177.584 -0.069 0.000 1.741 135 A CA 0.875 52.861 52.037 -0.084 0.000 1.196 135 A CB 0.552 19.518 19.000 -0.056 0.000 1.211 135 A HN 1.853 nan 8.150 nan 0.000 0.450 136 G N -1.177 107.557 108.800 -0.110 0.000 2.371 136 G HA2 0.207 4.144 3.960 -0.038 0.000 0.663 136 G HA3 0.207 4.144 3.960 -0.038 0.000 0.663 136 G C -0.982 173.826 174.900 -0.153 0.000 1.311 136 G CA -0.454 44.578 45.100 -0.114 0.000 0.985 136 G HN 0.706 nan 8.290 nan 0.000 0.566 137 H N 1.816 120.849 119.070 -0.061 0.000 3.034 137 H HA 0.336 4.869 4.556 -0.038 0.000 0.324 137 H C -1.511 173.778 175.328 -0.066 0.000 1.015 137 H CA 0.812 56.818 56.048 -0.071 0.000 1.429 137 H CB 0.586 30.311 29.762 -0.061 0.000 1.429 137 H HN 0.439 nan 8.280 nan 0.000 0.585 138 P HA 0.003 nan 4.420 nan 0.000 0.271 138 P C -0.461 176.819 177.300 -0.033 0.000 1.216 138 P CA -0.197 62.887 63.100 -0.026 0.000 0.776 138 P CB 1.021 32.675 31.700 -0.076 0.000 0.881 139 N N 1.176 119.861 118.700 -0.024 0.000 2.388 139 N HA 0.163 4.880 4.740 -0.038 0.000 0.176 139 N C 0.161 175.626 175.510 -0.074 0.000 1.062 139 N CA 0.406 53.441 53.050 -0.026 0.000 0.895 139 N CB 0.070 38.572 38.487 0.025 0.000 1.018 139 N HN 0.381 nan 8.380 nan 0.000 0.456 140 I N 0.903 121.415 120.570 -0.098 0.000 2.512 140 I HA 0.289 4.437 4.170 -0.038 0.000 0.287 140 I C -1.288 174.709 176.117 -0.200 0.000 1.069 140 I CA -0.814 60.404 61.300 -0.137 0.000 1.056 140 I CB 2.445 40.410 38.000 -0.058 0.000 1.229 140 I HN -0.294 nan 8.210 nan 0.000 0.429 141 V N 7.353 127.040 119.914 -0.378 0.000 2.409 141 V HA 0.496 4.593 4.120 -0.038 0.000 0.291 141 V C -0.136 175.865 176.094 -0.154 0.000 1.020 141 V CA -0.418 61.692 62.300 -0.317 0.000 0.848 141 V CB 1.885 33.273 31.823 -0.724 0.000 0.990 141 V HN 0.468 nan 8.190 nan 0.000 0.430 142 I N 4.625 125.156 120.570 -0.065 0.000 2.382 142 I HA 0.399 4.547 4.170 -0.038 0.000 0.285 142 I C -0.151 175.953 176.117 -0.023 0.000 1.007 142 I CA -0.417 60.855 61.300 -0.047 0.000 1.142 142 I CB 1.337 39.281 38.000 -0.094 0.000 1.289 142 I HN 0.514 nan 8.210 nan 0.000 0.453 143 N N 5.373 124.103 118.700 0.051 0.000 2.439 143 N HA 0.093 4.810 4.740 -0.038 0.000 0.243 143 N C 0.298 175.810 175.510 0.003 0.000 1.088 143 N CA 0.144 53.227 53.050 0.054 0.000 0.940 143 N CB 1.158 39.720 38.487 0.125 0.000 1.180 143 N HN 0.644 nan 8.380 nan 0.000 0.505 144 N N 1.290 119.968 118.700 -0.036 0.000 2.266 144 N HA 0.065 4.782 4.740 -0.038 0.000 0.217 144 N C -0.092 175.388 175.510 -0.050 0.000 1.211 144 N CA -0.255 52.766 53.050 -0.049 0.000 0.881 144 N CB 0.406 38.849 38.487 -0.073 0.000 1.153 144 N HN 0.404 nan 8.380 nan 0.000 0.489 145 A N 0.662 123.452 122.820 -0.049 0.000 2.567 145 A HA 0.507 4.804 4.320 -0.038 0.000 0.240 145 A C 0.237 177.797 177.584 -0.040 0.000 1.053 145 A CA 0.685 52.697 52.037 -0.042 0.000 0.755 145 A CB -0.402 18.581 19.000 -0.028 0.000 0.978 145 A HN 0.518 nan 8.150 nan 0.000 0.507 146 A N 1.655 124.444 122.820 -0.050 0.000 2.599 146 A HA 0.900 5.197 4.320 -0.038 0.000 0.290 146 A C -0.139 177.392 177.584 -0.088 0.000 1.101 146 A CA -0.044 51.954 52.037 -0.064 0.000 0.674 146 A CB 1.038 20.002 19.000 -0.059 0.000 1.277 146 A HN 2.246 nan 8.150 nan 0.000 0.419 147 G N -0.141 108.583 108.800 -0.128 0.000 2.660 147 G HA2 0.597 4.534 3.960 -0.038 0.000 0.294 147 G HA3 0.597 4.534 3.960 -0.038 0.000 0.294 147 G C -1.782 172.960 174.900 -0.263 0.000 1.369 147 G CA -0.533 44.443 45.100 -0.207 0.000 0.912 147 G HN 0.898 nan 8.290 nan 0.000 0.479 148 N N -0.976 117.501 118.700 -0.373 0.000 2.446 148 N HA 0.562 5.280 4.740 -0.038 0.000 0.272 148 N C -1.906 173.333 175.510 -0.451 0.000 1.127 148 N CA -0.682 52.176 53.050 -0.319 0.000 0.896 148 N CB 1.704 40.134 38.487 -0.096 0.000 1.658 148 N HN 0.301 nan 8.380 nan 0.000 0.483 149 F N 1.792 121.724 119.950 -0.031 0.000 2.495 149 F HA 0.589 5.092 4.527 -0.040 0.000 0.327 149 F C 0.363 176.151 175.800 -0.020 0.000 1.103 149 F CA -0.885 57.102 58.000 -0.022 0.000 0.949 149 F CB 1.677 40.662 39.000 -0.025 0.000 1.142 149 F HN 0.204 nan 8.300 nan 0.000 0.457 150 I N 2.780 123.461 120.570 0.185 0.000 2.307 150 I HA 0.400 4.547 4.170 -0.038 0.000 0.289 150 I C -0.246 175.941 176.117 0.117 0.000 1.021 150 I CA -0.057 61.310 61.300 0.112 0.000 1.224 150 I CB 1.158 39.188 38.000 0.049 0.000 1.376 150 I HN 0.511 nan 8.210 nan 0.000 0.470 151 S N 7.259 123.057 115.700 0.163 0.000 2.543 151 S HA 0.498 4.946 4.470 -0.038 0.000 0.274 151 S C -2.872 171.896 174.600 0.280 0.000 1.149 151 S CA -1.119 57.173 58.200 0.153 0.000 0.866 151 S CB 1.924 65.168 63.200 0.072 0.000 1.111 151 S HN 0.141 nan 8.310 nan 0.000 0.457 152 P HA 0.128 nan 4.420 nan 0.000 0.262 152 P C 0.617 177.983 177.300 0.111 0.000 1.182 152 P CA 0.187 63.455 63.100 0.279 0.000 0.761 152 P CB 0.322 32.151 31.700 0.215 0.000 0.795 153 T N 1.718 116.294 114.554 0.036 0.000 2.833 153 T HA -0.156 4.171 4.350 -0.038 0.000 0.269 153 T C 1.448 176.190 174.700 0.070 0.000 1.054 153 T CA 1.293 63.432 62.100 0.064 0.000 1.135 153 T CB -0.351 68.550 68.868 0.056 0.000 0.869 153 T HN 0.595 nan 8.240 nan 0.000 0.466 154 E N 1.867 122.092 120.200 0.041 0.000 2.409 154 E HA -0.162 4.165 4.350 -0.038 0.000 0.198 154 E C 1.661 178.276 176.600 0.024 0.000 1.024 154 E CA 0.710 57.128 56.400 0.029 0.000 0.861 154 E CB -0.226 29.484 29.700 0.018 0.000 0.788 154 E HN 0.473 nan 8.360 nan 0.000 0.521 155 R N 0.759 121.274 120.500 0.026 0.000 2.276 155 R HA 0.258 4.575 4.340 -0.038 0.000 0.196 155 R C 0.893 177.180 176.300 -0.022 0.000 0.961 155 R CA -0.040 56.060 56.100 0.000 0.000 1.024 155 R CB -0.096 30.201 30.300 -0.006 0.000 0.940 155 R HN 0.172 nan 8.270 nan 0.000 0.480 156 L N 2.684 123.910 121.223 0.005 0.000 2.416 156 L HA 0.068 4.385 4.340 -0.038 0.000 0.272 156 L C 0.889 177.772 176.870 0.022 0.000 1.161 156 L CA -0.266 54.571 54.840 -0.004 0.000 0.845 156 L CB 0.869 42.986 42.059 0.097 0.000 1.119 156 L HN 0.074 nan 8.230 nan 0.000 0.464 157 S N 2.460 118.155 115.700 -0.008 0.000 2.614 157 S HA 0.299 4.746 4.470 -0.038 0.000 0.265 157 S C -1.803 172.846 174.600 0.082 0.000 1.303 157 S CA -1.189 57.023 58.200 0.020 0.000 1.000 157 S CB 0.985 64.184 63.200 -0.001 0.000 0.935 157 S HN 0.413 nan 8.310 nan 0.000 0.551 158 P HA -0.132 nan 4.420 nan 0.000 0.216 158 P C 1.238 178.624 177.300 0.144 0.000 1.154 158 P CA 1.193 64.342 63.100 0.081 0.000 0.865 158 P CB -0.081 31.632 31.700 0.022 0.000 0.789 159 N N -0.810 117.954 118.700 0.106 0.000 2.166 159 N HA -0.115 4.602 4.740 -0.038 0.000 0.186 159 N C 1.683 177.296 175.510 0.171 0.000 1.019 159 N CA 1.528 54.651 53.050 0.121 0.000 0.856 159 N CB -0.612 37.923 38.487 0.081 0.000 0.993 159 N HN 0.043 nan 8.380 nan 0.000 0.426 160 A N 0.937 123.844 122.820 0.144 0.000 1.902 160 A HA -0.156 4.141 4.320 -0.038 0.000 0.217 160 A C 2.114 179.904 177.584 0.343 0.000 1.181 160 A CA 0.983 53.125 52.037 0.176 0.000 0.623 160 A CB -0.997 17.900 19.000 -0.171 0.000 0.818 160 A HN 0.540 nan 8.150 nan 0.000 0.443 161 W N 1.096 122.469 121.300 0.122 0.000 2.354 161 W HA -0.174 4.463 4.660 -0.039 0.000 0.315 161 W C 2.067 178.651 176.519 0.108 0.000 1.206 161 W CA 2.150 59.566 57.345 0.119 0.000 1.290 161 W CB -0.575 28.921 29.460 0.061 0.000 1.152 161 W HN 0.388 nan 8.180 nan 0.000 0.489 162 K N -0.227 120.468 120.400 0.492 0.000 2.103 162 K HA -0.179 4.118 4.320 -0.038 0.000 0.207 162 K C 2.032 178.753 176.600 0.201 0.000 1.048 162 K CA 2.286 58.775 56.287 0.337 0.000 0.930 162 K CB -0.305 32.327 32.500 0.220 0.000 0.716 162 K HN -0.037 nan 8.250 nan 0.000 0.444 163 T N 1.809 116.475 114.554 0.187 0.000 2.684 163 T HA -0.149 4.179 4.350 -0.038 0.000 0.267 163 T C 1.727 176.457 174.700 0.050 0.000 1.036 163 T CA 1.450 63.629 62.100 0.132 0.000 1.148 163 T CB -0.098 68.885 68.868 0.191 0.000 0.863 163 T HN 0.131 nan 8.240 nan 0.000 0.436 164 I N 1.538 122.114 120.570 0.010 0.000 2.179 164 I HA -0.130 4.018 4.170 -0.038 0.000 0.242 164 I C 2.662 178.730 176.117 -0.081 0.000 1.088 164 I CA 1.511 62.745 61.300 -0.109 0.000 1.357 164 I CB -1.926 35.954 38.000 -0.201 0.000 1.051 164 I HN 0.263 nan 8.210 nan 0.000 0.409 165 T N 0.888 115.418 114.554 -0.040 0.000 2.720 165 T HA -0.178 4.149 4.350 -0.038 0.000 0.268 165 T C 1.546 176.245 174.700 -0.001 0.000 1.037 165 T CA 1.679 63.787 62.100 0.013 0.000 1.144 165 T CB -0.242 68.720 68.868 0.158 0.000 0.864 165 T HN 0.265 nan 8.240 nan 0.000 0.444 166 D N 0.751 121.167 120.400 0.026 0.000 2.117 166 D HA -0.008 4.610 4.640 -0.038 0.000 0.197 166 D C 2.062 178.350 176.300 -0.020 0.000 0.987 166 D CA 0.810 54.817 54.000 0.013 0.000 0.829 166 D CB -0.325 40.516 40.800 0.069 0.000 0.961 166 D HN 0.372 nan 8.370 nan 0.000 0.460 167 I N -0.016 120.544 120.570 -0.016 0.000 2.233 167 I HA -0.191 3.956 4.170 -0.038 0.000 0.243 167 I C 2.333 178.424 176.117 -0.043 0.000 1.093 167 I CA 0.607 61.894 61.300 -0.021 0.000 1.380 167 I CB -0.052 37.925 38.000 -0.038 0.000 1.067 167 I HN -0.107 nan 8.210 nan 0.000 0.413 168 V N 0.259 120.138 119.914 -0.059 0.000 2.300 168 V HA -0.182 3.915 4.120 -0.038 0.000 0.241 168 V C 2.121 178.173 176.094 -0.069 0.000 1.034 168 V CA 1.329 63.593 62.300 -0.060 0.000 1.021 168 V CB -0.415 31.368 31.823 -0.066 0.000 0.662 168 V HN 0.286 nan 8.190 nan 0.000 0.458 169 L N 0.637 121.811 121.223 -0.082 0.000 2.022 169 L HA 0.036 4.354 4.340 -0.038 0.000 0.204 169 L C 2.144 178.894 176.870 -0.199 0.000 1.076 169 L CA 1.890 56.668 54.840 -0.104 0.000 0.749 169 L CB -1.189 40.828 42.059 -0.070 0.000 0.903 169 L HN 0.247 nan 8.230 nan 0.000 0.439 170 N N 0.233 118.762 118.700 -0.285 0.000 2.244 170 N HA -0.097 4.620 4.740 -0.038 0.000 0.183 170 N C 1.742 176.740 175.510 -0.854 0.000 1.016 170 N CA 1.288 53.936 53.050 -0.670 0.000 0.866 170 N CB -0.703 37.392 38.487 -0.652 0.000 0.980 170 N HN 0.548 nan 8.380 nan 0.000 0.430 171 G N 0.182 108.774 108.800 -0.346 0.000 2.421 171 G HA2 -0.216 3.721 3.960 -0.038 0.000 0.216 171 G HA3 -0.216 3.721 3.960 -0.038 0.000 0.216 171 G C 1.621 176.516 174.900 -0.009 0.000 1.171 171 G CA 1.334 46.380 45.100 -0.090 0.000 0.775 171 G HN 0.246 nan 8.290 nan 0.000 0.543 172 T N 1.624 116.161 114.554 -0.029 0.000 2.746 172 T HA -0.008 4.319 4.350 -0.038 0.000 0.267 172 T C 2.806 177.538 174.700 0.054 0.000 1.039 172 T CA 1.582 63.710 62.100 0.046 0.000 1.142 172 T CB -0.385 68.499 68.868 0.027 0.000 0.866 172 T HN 0.378 nan 8.240 nan 0.000 0.444 173 A N 0.951 123.727 122.820 -0.073 0.000 1.865 173 A HA -0.046 4.251 4.320 -0.038 0.000 0.217 173 A C 2.069 179.734 177.584 0.135 0.000 1.191 173 A CA 1.469 53.475 52.037 -0.053 0.000 0.623 173 A CB -1.132 17.750 19.000 -0.197 0.000 0.826 173 A HN 0.584 nan 8.150 nan 0.000 0.444 174 F N -0.340 119.665 119.950 0.091 0.000 2.102 174 F HA -0.194 4.311 4.527 -0.036 0.000 0.298 174 F C 2.482 178.361 175.800 0.131 0.000 1.105 174 F CA 0.911 58.969 58.000 0.098 0.000 1.239 174 F CB -0.342 38.707 39.000 0.082 0.000 0.991 174 F HN 0.049 nan 8.300 nan 0.000 0.474 175 V N -0.145 119.976 119.914 0.346 0.000 2.295 175 V HA -0.298 3.800 4.120 -0.038 0.000 0.246 175 V C 2.216 178.515 176.094 0.342 0.000 1.049 175 V CA 2.417 64.907 62.300 0.317 0.000 1.024 175 V CB -0.968 31.064 31.823 0.349 0.000 0.648 175 V HN 0.391 nan 8.190 nan 0.000 0.447 176 T N 0.036 114.805 114.554 0.358 0.000 2.777 176 T HA -0.117 4.210 4.350 -0.038 0.000 0.266 176 T C 1.934 176.885 174.700 0.418 0.000 1.040 176 T CA 1.333 63.690 62.100 0.427 0.000 1.141 176 T CB -0.275 68.763 68.868 0.284 0.000 0.868 176 T HN 0.246 nan 8.240 nan 0.000 0.444 177 L N 0.556 121.981 121.223 0.337 0.000 2.012 177 L HA -0.165 4.152 4.340 -0.038 0.000 0.210 177 L C 2.794 179.828 176.870 0.273 0.000 1.073 177 L CA 1.685 56.732 54.840 0.346 0.000 0.748 177 L CB -0.282 41.946 42.059 0.282 0.000 0.891 177 L HN 0.267 nan 8.230 nan 0.000 0.431 178 E N 0.370 120.699 120.200 0.216 0.000 2.051 178 E HA -0.146 4.181 4.350 -0.038 0.000 0.189 178 E C 2.052 178.712 176.600 0.099 0.000 0.979 178 E CA 1.106 57.578 56.400 0.121 0.000 0.803 178 E CB -0.148 29.602 29.700 0.084 0.000 0.761 178 E HN 0.413 nan 8.360 nan 0.000 0.451 179 I N 0.276 120.938 120.570 0.153 0.000 2.226 179 I HA -0.196 3.951 4.170 -0.038 0.000 0.245 179 I C 2.351 178.569 176.117 0.168 0.000 1.100 179 I CA 1.239 62.625 61.300 0.144 0.000 1.374 179 I CB -0.710 37.410 38.000 0.200 0.000 1.057 179 I HN 0.280 nan 8.210 nan 0.000 0.413 180 G N 1.083 110.025 108.800 0.236 0.000 2.476 180 G HA2 -0.274 3.663 3.960 -0.038 0.000 0.218 180 G HA3 -0.274 3.663 3.960 -0.038 0.000 0.218 180 G C 1.731 176.449 174.900 -0.302 0.000 1.164 180 G CA 0.825 45.892 45.100 -0.056 0.000 0.768 180 G HN 0.334 nan 8.290 nan 0.000 0.560 181 K N -0.266 120.047 120.400 -0.145 0.000 2.057 181 K HA -0.078 4.219 4.320 -0.038 0.000 0.207 181 K C 2.774 179.286 176.600 -0.146 0.000 1.049 181 K CA 1.206 57.394 56.287 -0.165 0.000 0.931 181 K CB -0.097 32.373 32.500 -0.049 0.000 0.714 181 K HN 0.164 nan 8.250 nan 0.000 0.440 182 Q N 0.716 120.478 119.800 -0.063 0.000 2.079 182 Q HA -0.076 4.241 4.340 -0.038 0.000 0.200 182 Q C 2.231 178.204 176.000 -0.045 0.000 0.974 182 Q CA 1.258 57.058 55.803 -0.005 0.000 0.840 182 Q CB -0.226 28.551 28.738 0.064 0.000 0.898 182 Q HN 0.363 nan 8.270 nan 0.000 0.430 183 L N -0.165 121.010 121.223 -0.079 0.000 2.056 183 L HA -0.155 4.162 4.340 -0.038 0.000 0.207 183 L C 2.382 179.099 176.870 -0.255 0.000 1.078 183 L CA 0.738 55.492 54.840 -0.143 0.000 0.749 183 L CB -0.447 41.574 42.059 -0.062 0.000 0.901 183 L HN 0.156 nan 8.230 nan 0.000 0.433 184 I N -0.230 120.105 120.570 -0.391 0.000 2.127 184 I HA -0.338 3.809 4.170 -0.038 0.000 0.241 184 I C 2.699 178.634 176.117 -0.305 0.000 1.075 184 I CA 1.454 62.439 61.300 -0.525 0.000 1.334 184 I CB -0.337 37.148 38.000 -0.858 0.000 1.040 184 I HN 0.177 nan 8.210 nan 0.000 0.405 185 K N 0.611 120.872 120.400 -0.232 0.000 2.034 185 K HA -0.229 4.069 4.320 -0.038 0.000 0.214 185 K C 1.994 178.507 176.600 -0.144 0.000 1.051 185 K CA 1.887 58.086 56.287 -0.147 0.000 0.931 185 K CB -0.267 32.176 32.500 -0.095 0.000 0.715 185 K HN 0.372 nan 8.250 nan 0.000 0.446 186 A N 0.492 123.192 122.820 -0.200 0.000 2.235 186 A HA -0.073 4.224 4.320 -0.038 0.000 0.208 186 A C 0.254 177.703 177.584 -0.224 0.000 1.172 186 A CA 0.461 52.333 52.037 -0.277 0.000 0.786 186 A CB -0.153 18.444 19.000 -0.672 0.000 0.804 186 A HN 0.478 nan 8.150 nan 0.000 0.479 187 Q N -1.042 118.653 119.800 -0.173 0.000 2.453 187 Q HA -0.190 4.128 4.340 -0.038 0.000 0.294 187 Q C -0.662 175.272 176.000 -0.109 0.000 1.295 187 Q CA 1.181 56.918 55.803 -0.111 0.000 0.853 187 Q CB -1.317 27.380 28.738 -0.069 0.000 1.193 187 Q HN 0.729 nan 8.270 nan 0.000 0.461 188 K N -0.715 119.597 120.400 -0.146 0.000 2.340 188 K HA 0.775 5.072 4.320 -0.038 0.000 0.244 188 K C 0.320 176.893 176.600 -0.046 0.000 0.973 188 K CA -0.297 55.924 56.287 -0.110 0.000 0.828 188 K CB 1.950 34.340 32.500 -0.183 0.000 1.226 188 K HN 0.127 nan 8.250 nan 0.000 0.437 189 G N -0.216 108.583 108.800 -0.002 0.000 2.735 189 G HA2 0.835 4.772 3.960 -0.038 0.000 0.301 189 G HA3 0.835 4.772 3.960 -0.038 0.000 0.301 189 G C -1.477 173.449 174.900 0.044 0.000 1.279 189 G CA -0.708 44.424 45.100 0.052 0.000 1.019 189 G HN 0.635 nan 8.290 nan 0.000 0.497 190 A N -1.715 121.151 122.820 0.077 0.000 2.597 190 A HA 0.810 5.108 4.320 -0.038 0.000 0.292 190 A C -0.719 176.865 177.584 0.001 0.000 1.057 190 A CA 0.049 52.079 52.037 -0.012 0.000 0.674 190 A CB 0.919 19.831 19.000 -0.146 0.000 1.278 190 A HN 2.156 nan 8.150 nan 0.000 0.416 191 A N 0.724 123.490 122.820 -0.090 0.000 2.274 191 A HA 0.755 5.052 4.320 -0.038 0.000 0.309 191 A C -1.003 176.458 177.584 -0.206 0.000 1.226 191 A CA -0.185 51.808 52.037 -0.074 0.000 0.853 191 A CB -0.210 18.767 19.000 -0.040 0.000 1.146 191 A HN 0.774 nan 8.150 nan 0.000 0.518 192 F N 1.516 121.257 119.950 -0.348 0.000 2.425 192 F HA 0.661 5.165 4.527 -0.039 0.000 0.331 192 F C -0.078 175.632 175.800 -0.150 0.000 1.085 192 F CA -0.729 57.078 58.000 -0.322 0.000 1.028 192 F CB 2.047 40.604 39.000 -0.739 0.000 1.177 192 F HN 0.436 nan 8.300 nan 0.000 0.487 193 L N 1.963 123.249 121.223 0.106 0.000 2.470 193 L HA 0.595 4.912 4.340 -0.038 0.000 0.268 193 L C -1.104 175.820 176.870 0.091 0.000 0.964 193 L CA -0.093 54.791 54.840 0.073 0.000 0.839 193 L CB 1.967 44.027 42.059 0.002 0.000 1.276 193 L HN 0.444 nan 8.230 nan 0.000 0.403 194 S N 5.591 121.346 115.700 0.092 0.000 2.473 194 S HA 0.684 5.132 4.470 -0.038 0.000 0.307 194 S C -0.594 174.018 174.600 0.020 0.000 1.094 194 S CA -0.531 57.709 58.200 0.066 0.000 1.070 194 S CB 1.303 64.553 63.200 0.084 0.000 1.019 194 S HN 0.443 nan 8.310 nan 0.000 0.480 195 I N 4.311 124.878 120.570 -0.005 0.000 2.301 195 I HA 0.243 4.391 4.170 -0.038 0.000 0.292 195 I C 1.372 177.463 176.117 -0.042 0.000 1.046 195 I CA -0.125 61.159 61.300 -0.027 0.000 1.282 195 I CB -0.042 37.935 38.000 -0.038 0.000 1.409 195 I HN 0.770 nan 8.210 nan 0.000 0.484 196 T N 2.243 116.763 114.554 -0.057 0.000 2.124 196 T HA 0.485 4.813 4.350 -0.038 0.000 0.184 196 T C 0.481 175.080 174.700 -0.168 0.000 0.688 196 T CA -0.131 61.906 62.100 -0.106 0.000 1.680 196 T CB 1.302 70.111 68.868 -0.099 0.000 3.188 196 T HN 0.549 nan 8.240 nan 0.000 0.398 197 T N -0.812 113.601 114.554 -0.234 0.000 2.831 197 T HA 0.345 4.672 4.350 -0.038 0.000 0.333 197 T C 0.633 175.162 174.700 -0.284 0.000 1.684 197 T CA -0.170 61.728 62.100 -0.337 0.000 1.049 197 T CB 0.809 69.221 68.868 -0.760 0.000 1.518 197 T HN 0.740 nan 8.240 nan 0.000 0.491 198 I N 1.215 121.677 120.570 -0.180 0.000 2.567 198 I HA 0.049 4.196 4.170 -0.038 0.000 0.257 198 I C 1.674 177.773 176.117 -0.029 0.000 1.184 198 I CA 1.206 62.466 61.300 -0.068 0.000 1.451 198 I CB -0.613 37.388 38.000 0.001 0.000 1.089 198 I HN 0.718 nan 8.210 nan 0.000 0.441 199 Y N 0.679 120.986 120.300 0.012 0.000 2.490 199 Y HA 0.590 5.114 4.550 -0.043 0.000 0.281 199 Y C 2.314 178.216 175.900 0.003 0.000 1.174 199 Y CA -0.226 57.880 58.100 0.010 0.000 1.295 199 Y CB -0.992 37.477 38.460 0.016 0.000 1.062 199 Y HN 0.067 nan 8.280 nan 0.000 0.522 200 A N 1.218 123.969 122.820 -0.114 0.000 1.933 200 A HA -0.212 4.085 4.320 -0.038 0.000 0.218 200 A C 2.220 179.809 177.584 0.008 0.000 1.175 200 A CA 1.795 53.804 52.037 -0.048 0.000 0.628 200 A CB -0.625 18.302 19.000 -0.123 0.000 0.814 200 A HN 0.589 nan 8.150 nan 0.000 0.444 201 E N -0.401 119.801 120.200 0.003 0.000 2.112 201 E HA -0.117 4.210 4.350 -0.038 0.000 0.190 201 E C 1.882 178.502 176.600 0.034 0.000 0.979 201 E CA 1.720 58.129 56.400 0.014 0.000 0.814 201 E CB -0.072 29.631 29.700 0.006 0.000 0.762 201 E HN 0.655 nan 8.360 nan 0.000 0.460 202 T N -2.979 111.609 114.554 0.058 0.000 3.015 202 T HA 0.392 4.719 4.350 -0.038 0.000 0.250 202 T C 0.975 175.716 174.700 0.069 0.000 1.057 202 T CA 0.202 62.338 62.100 0.060 0.000 1.066 202 T CB 0.325 69.233 68.868 0.066 0.000 0.959 202 T HN 0.380 nan 8.240 nan 0.000 0.488 203 G N 0.390 109.252 108.800 0.103 0.000 2.787 203 G HA2 0.170 4.107 3.960 -0.038 0.000 0.685 203 G HA3 0.170 4.107 3.960 -0.038 0.000 0.685 203 G C -0.480 174.472 174.900 0.086 0.000 1.437 203 G CA -0.293 44.866 45.100 0.098 0.000 0.872 203 G HN 1.210 nan 8.290 nan 0.000 0.566 204 S N -0.729 114.976 115.700 0.008 0.000 2.548 204 S HA 0.721 5.168 4.470 -0.038 0.000 0.278 204 S C 0.498 175.017 174.600 -0.135 0.000 1.150 204 S CA 0.754 58.916 58.200 -0.064 0.000 0.907 204 S CB 0.948 64.064 63.200 -0.139 0.000 1.108 204 S HN 2.380 nan 8.310 nan 0.000 0.459 205 G N 1.782 110.484 108.800 -0.163 0.000 2.630 205 G HA2 0.420 4.357 3.960 -0.038 0.000 0.236 205 G HA3 0.420 4.357 3.960 -0.038 0.000 0.236 205 G C 0.218 174.944 174.900 -0.289 0.000 1.248 205 G CA 0.444 45.302 45.100 -0.403 0.000 0.844 205 G HN 1.236 nan 8.290 nan 0.000 0.588 206 F N -1.841 118.068 119.950 -0.068 0.000 2.590 206 F HA -0.286 4.212 4.527 -0.048 0.000 0.471 206 F C 1.424 177.157 175.800 -0.111 0.000 0.551 206 F CA 1.232 59.189 58.000 -0.072 0.000 1.228 206 F CB -1.546 37.416 39.000 -0.063 0.000 1.862 206 F HN 0.758 nan 8.300 nan 0.000 0.271 207 V N -3.282 116.577 119.914 -0.091 0.000 2.771 207 V HA 0.442 4.540 4.120 -0.038 0.000 0.355 207 V C 0.693 176.664 176.094 -0.206 0.000 1.289 207 V CA -0.118 62.069 62.300 -0.189 0.000 1.231 207 V CB -0.056 31.489 31.823 -0.465 0.000 1.396 207 V HN 0.075 nan 8.190 nan 0.000 0.628 208 V N 1.131 120.938 119.914 -0.178 0.000 2.270 208 V HA -0.031 4.066 4.120 -0.038 0.000 0.245 208 V C 0.409 176.253 176.094 -0.416 0.000 1.043 208 V CA 2.700 64.887 62.300 -0.188 0.000 1.014 208 V CB -1.255 30.544 31.823 -0.040 0.000 0.645 208 V HN 0.554 nan 8.190 nan 0.000 0.447 209 P HA -0.155 nan 4.420 nan 0.000 0.216 209 P C 2.069 179.088 177.300 -0.470 0.000 1.150 209 P CA 2.099 64.485 63.100 -1.191 0.000 0.837 209 P CB -0.114 30.811 31.700 -1.291 0.000 0.786 210 S N -0.298 115.255 115.700 -0.244 0.000 2.356 210 S HA -0.149 4.298 4.470 -0.038 0.000 0.223 210 S C 2.077 176.736 174.600 0.099 0.000 1.032 210 S CA 1.471 59.647 58.200 -0.039 0.000 1.005 210 S CB -1.082 62.167 63.200 0.081 0.000 0.867 210 S HN 0.111 nan 8.310 nan 0.000 0.449 211 A N 0.761 123.688 122.820 0.179 0.000 1.908 211 A HA -0.052 4.245 4.320 -0.038 0.000 0.218 211 A C 2.433 180.075 177.584 0.097 0.000 1.181 211 A CA 2.238 54.432 52.037 0.261 0.000 0.627 211 A CB -1.142 17.984 19.000 0.210 0.000 0.818 211 A HN 0.600 nan 8.150 nan 0.000 0.445 212 S N -0.160 115.561 115.700 0.035 0.000 2.355 212 S HA 0.030 4.478 4.470 -0.038 0.000 0.222 212 S C 2.335 176.959 174.600 0.040 0.000 1.031 212 S CA 1.105 59.346 58.200 0.069 0.000 0.993 212 S CB -0.495 62.805 63.200 0.167 0.000 0.859 212 S HN 0.800 nan 8.310 nan 0.000 0.453 213 A N 2.175 124.991 122.820 -0.006 0.000 1.898 213 A HA -0.092 4.205 4.320 -0.038 0.000 0.216 213 A C 2.065 179.633 177.584 -0.027 0.000 1.181 213 A CA 1.198 53.224 52.037 -0.019 0.000 0.620 213 A CB -0.350 18.617 19.000 -0.055 0.000 0.819 213 A HN 0.222 nan 8.150 nan 0.000 0.442 214 K N 0.018 120.401 120.400 -0.030 0.000 2.097 214 K HA -0.045 4.253 4.320 -0.038 0.000 0.206 214 K C 2.225 178.800 176.600 -0.041 0.000 1.049 214 K CA 1.294 57.550 56.287 -0.052 0.000 0.933 214 K CB -0.764 31.674 32.500 -0.102 0.000 0.717 214 K HN 0.458 nan 8.250 nan 0.000 0.442 215 A N 1.068 123.878 122.820 -0.017 0.000 1.933 215 A HA -0.068 4.229 4.320 -0.038 0.000 0.218 215 A C 2.490 180.063 177.584 -0.019 0.000 1.175 215 A CA 2.002 54.033 52.037 -0.010 0.000 0.628 215 A CB -1.039 17.969 19.000 0.015 0.000 0.814 215 A HN 0.376 nan 8.150 nan 0.000 0.444 216 G N -0.508 108.283 108.800 -0.016 0.000 2.418 216 G HA2 -0.126 3.811 3.960 -0.038 0.000 0.217 216 G HA3 -0.126 3.811 3.960 -0.038 0.000 0.217 216 G C 1.510 176.380 174.900 -0.050 0.000 1.158 216 G CA 1.200 46.282 45.100 -0.030 0.000 0.771 216 G HN 0.307 nan 8.290 nan 0.000 0.545 217 V N 0.879 120.766 119.914 -0.045 0.000 2.332 217 V HA -0.215 3.883 4.120 -0.038 0.000 0.248 217 V C 2.736 178.805 176.094 -0.042 0.000 1.055 217 V CA 2.320 64.595 62.300 -0.043 0.000 1.038 217 V CB -0.468 31.337 31.823 -0.030 0.000 0.651 217 V HN 0.506 nan 8.190 nan 0.000 0.450 218 E N 0.291 120.468 120.200 -0.039 0.000 2.072 218 E HA -0.022 4.305 4.350 -0.038 0.000 0.191 218 E C 1.382 177.949 176.600 -0.057 0.000 0.985 218 E CA 0.811 57.190 56.400 -0.036 0.000 0.801 218 E CB -0.203 29.478 29.700 -0.031 0.000 0.750 218 E HN 0.645 nan 8.360 nan 0.000 0.452 222 K N 1.954 122.267 120.400 -0.145 0.000 2.097 222 K HA 0.053 4.351 4.320 -0.038 0.000 0.206 222 K C 1.898 178.379 176.600 -0.199 0.000 1.049 222 K CA 1.654 57.862 56.287 -0.131 0.000 0.933 222 K CB -0.192 32.252 32.500 -0.093 0.000 0.717 222 K HN 0.223 nan 8.250 nan 0.000 0.442 223 S N 1.426 116.969 115.700 -0.261 0.000 2.356 223 S HA -0.077 4.370 4.470 -0.038 0.000 0.223 223 S C 1.896 176.234 174.600 -0.438 0.000 1.032 223 S CA 1.128 59.145 58.200 -0.305 0.000 1.005 223 S CB -0.159 62.854 63.200 -0.312 0.000 0.867 223 S HN 0.202 nan 8.310 nan 0.000 0.449 224 L N 0.952 121.757 121.223 -0.697 0.000 2.313 224 L HA 0.081 4.398 4.340 -0.038 0.000 0.214 224 L C 2.657 179.144 176.870 -0.638 0.000 1.119 224 L CA 0.602 54.830 54.840 -1.020 0.000 0.809 224 L CB -0.652 40.312 42.059 -1.824 0.000 0.933 224 L HN 0.281 nan 8.230 nan 0.000 0.449 225 A N 0.707 123.296 122.820 -0.386 0.000 1.908 225 A HA -0.219 4.078 4.320 -0.038 0.000 0.218 225 A C 2.543 180.113 177.584 -0.022 0.000 1.181 225 A CA 2.060 54.099 52.037 0.003 0.000 0.627 225 A CB -0.571 18.437 19.000 0.013 0.000 0.818 225 A HN 0.394 nan 8.150 nan 0.000 0.445 226 A N -0.958 121.797 122.820 -0.107 0.000 1.874 226 A HA -0.081 4.216 4.320 -0.038 0.000 0.214 226 A C 2.055 179.606 177.584 -0.056 0.000 1.189 226 A CA 1.547 53.537 52.037 -0.078 0.000 0.615 226 A CB -0.491 18.450 19.000 -0.097 0.000 0.830 226 A HN 0.602 nan 8.150 nan 0.000 0.443 227 E N -1.849 118.280 120.200 -0.119 0.000 2.106 227 E HA -0.175 4.152 4.350 -0.038 0.000 0.192 227 E C 0.918 177.656 176.600 0.229 0.000 0.984 227 E CA 1.004 57.376 56.400 -0.046 0.000 0.806 227 E CB -0.044 29.516 29.700 -0.233 0.000 0.750 227 E HN 0.774 nan 8.360 nan 0.000 0.458 228 W N -0.387 120.908 121.300 -0.007 0.000 3.005 228 W HA 0.371 5.009 4.660 -0.037 0.000 0.374 228 W C 1.633 178.236 176.519 0.140 0.000 1.076 228 W CA -0.060 57.370 57.345 0.142 0.000 1.794 228 W CB -0.182 29.432 29.460 0.256 0.000 1.113 228 W HN 0.084 nan 8.180 nan 0.000 0.584 229 G N 1.747 110.699 108.800 0.253 0.000 2.469 229 G HA2 -0.333 3.604 3.960 -0.038 0.000 0.220 229 G HA3 -0.333 3.604 3.960 -0.038 0.000 0.220 229 G C 1.603 176.550 174.900 0.079 0.000 1.136 229 G CA 1.448 46.641 45.100 0.156 0.000 0.759 229 G HN 0.404 nan 8.290 nan 0.000 0.562 230 K N -0.666 119.711 120.400 -0.038 0.000 2.442 230 K HA -0.041 4.256 4.320 -0.038 0.000 0.198 230 K C 1.387 177.870 176.600 -0.195 0.000 1.044 230 K CA 1.046 57.230 56.287 -0.172 0.000 0.948 230 K CB -0.347 31.964 32.500 -0.316 0.000 0.762 230 K HN 0.500 nan 8.250 nan 0.000 0.472 231 Y N 1.119 121.450 120.300 0.051 0.000 2.458 231 Y HA 0.215 4.742 4.550 -0.038 0.000 0.256 231 Y C 1.041 176.952 175.900 0.018 0.000 1.159 231 Y CA -0.258 57.833 58.100 -0.015 0.000 1.261 231 Y CB 1.008 39.386 38.460 -0.135 0.000 1.119 231 Y HN 0.364 nan 8.280 nan 0.000 0.524 235 F N 1.012 121.016 119.950 0.091 0.000 2.579 235 F HA 0.535 5.039 4.527 -0.039 0.000 0.325 235 F C -0.382 175.441 175.800 0.038 0.000 1.162 235 F CA -0.508 57.542 58.000 0.084 0.000 0.946 235 F CB 2.249 41.241 39.000 -0.013 0.000 1.211 235 F HN 0.445 nan 8.300 nan 0.000 0.447 236 N N 1.448 120.250 118.700 0.171 0.000 2.577 236 N HA 0.777 5.495 4.740 -0.038 0.000 0.285 236 N C -1.683 173.880 175.510 0.089 0.000 1.309 236 N CA -0.684 52.425 53.050 0.098 0.000 0.798 236 N CB 2.862 41.373 38.487 0.040 0.000 1.463 236 N HN 0.209 nan 8.380 nan 0.000 0.518 237 V N 1.220 121.167 119.914 0.055 0.000 2.808 237 V HA 0.490 4.587 4.120 -0.038 0.000 0.308 237 V C -0.532 175.578 176.094 0.028 0.000 1.099 237 V CA -0.646 61.678 62.300 0.039 0.000 0.920 237 V CB 2.183 34.023 31.823 0.028 0.000 1.014 237 V HN 0.500 nan 8.190 nan 0.000 0.425 238 I N 3.572 124.151 120.570 0.015 0.000 2.354 238 I HA 0.430 4.577 4.170 -0.038 0.000 0.292 238 I C -0.061 176.065 176.117 0.016 0.000 0.989 238 I CA -0.391 60.922 61.300 0.021 0.000 1.188 238 I CB 1.721 39.714 38.000 -0.010 0.000 1.342 238 I HN 0.587 nan 8.210 nan 0.000 0.457 239 Q N 7.745 127.566 119.800 0.034 0.000 2.465 239 Q HA 0.323 4.640 4.340 -0.038 0.000 0.237 239 Q C -2.400 173.634 176.000 0.056 0.000 1.051 239 Q CA -1.879 53.928 55.803 0.007 0.000 0.874 239 Q CB 1.038 29.770 28.738 -0.010 0.000 1.207 239 Q HN 0.286 nan 8.270 nan 0.000 0.508 240 P HA 0.092 nan 4.420 nan 0.000 0.278 240 P C 0.050 177.384 177.300 0.056 0.000 1.238 240 P CA -0.044 63.141 63.100 0.141 0.000 0.794 240 P CB 1.106 32.889 31.700 0.140 0.000 0.955 241 G N 2.606 111.428 108.800 0.037 0.000 2.509 241 G HA2 0.438 4.375 3.960 -0.038 0.000 0.269 241 G HA3 0.438 4.375 3.960 -0.038 0.000 0.269 241 G C -2.359 172.549 174.900 0.013 0.000 1.416 241 G CA -1.408 43.689 45.100 -0.006 0.000 1.052 241 G HN 0.371 nan 8.290 nan 0.000 0.542 242 P HA 0.253 nan 4.420 nan 0.000 0.271 242 P C -0.709 176.593 177.300 0.003 0.000 1.233 242 P CA 0.391 63.492 63.100 0.002 0.000 0.764 242 P CB 0.774 32.455 31.700 -0.031 0.000 0.825 243 I N 3.246 123.839 120.570 0.038 0.000 2.404 243 I HA 0.224 4.371 4.170 -0.038 0.000 0.293 243 I C 1.032 177.172 176.117 0.038 0.000 0.992 243 I CA -1.141 60.193 61.300 0.057 0.000 1.149 243 I CB 1.705 39.770 38.000 0.109 0.000 1.315 243 I HN 0.059 nan 8.210 nan 0.000 0.446 244 K N 5.764 126.183 120.400 0.032 0.000 2.160 244 K HA 0.044 4.341 4.320 -0.038 0.000 0.263 244 K C -0.136 176.481 176.600 0.028 0.000 1.120 244 K CA 0.258 56.560 56.287 0.024 0.000 1.115 244 K CB -0.301 32.212 32.500 0.021 0.000 0.971 244 K HN 0.732 nan 8.250 nan 0.000 0.400 256 G N 1.351 110.182 108.800 0.051 0.000 2.159 256 G HA2 -0.329 3.608 3.960 -0.038 0.000 0.256 256 G HA3 -0.329 3.608 3.960 -0.038 0.000 0.256 256 G C 1.047 175.984 174.900 0.061 0.000 0.977 256 G CA 1.224 46.357 45.100 0.054 0.000 0.652 256 G HN 1.505 nan 8.290 nan 0.000 0.531 257 T N -2.520 112.081 114.554 0.078 0.000 2.942 257 T HA 0.144 4.471 4.350 -0.038 0.000 0.265 257 T C 1.932 176.706 174.700 0.123 0.000 1.062 257 T CA 1.435 63.582 62.100 0.079 0.000 1.139 257 T CB -0.170 68.739 68.868 0.068 0.000 0.883 257 T HN 0.517 nan 8.240 nan 0.000 0.468 258 F N 2.488 122.432 119.950 -0.010 0.000 2.134 258 F HA 0.059 4.562 4.527 -0.041 0.000 0.299 258 F C 2.409 178.205 175.800 -0.007 0.000 1.097 258 F CA 1.356 59.349 58.000 -0.012 0.000 1.264 258 F CB -0.499 38.491 39.000 -0.017 0.000 1.001 258 F HN 0.225 nan 8.300 nan 0.000 0.479 259 E N -0.002 120.174 120.200 -0.041 0.000 2.085 259 E HA -0.252 4.075 4.350 -0.038 0.000 0.194 259 E C 2.328 178.856 176.600 -0.120 0.000 0.994 259 E CA 1.107 57.432 56.400 -0.126 0.000 0.801 259 E CB -0.145 29.537 29.700 -0.030 0.000 0.743 259 E HN 0.165 nan 8.360 nan 0.000 0.453 260 K N 0.918 121.284 120.400 -0.056 0.000 2.097 260 K HA -0.084 4.213 4.320 -0.038 0.000 0.206 260 K C 1.007 177.569 176.600 -0.063 0.000 1.049 260 K CA 0.675 56.937 56.287 -0.042 0.000 0.933 260 K CB -0.081 32.414 32.500 -0.008 0.000 0.717 260 K HN 0.192 nan 8.250 nan 0.000 0.442 264 G N 1.478 110.248 108.800 -0.049 0.000 2.535 264 G HA2 -0.134 3.803 3.960 -0.038 0.000 0.218 264 G HA3 -0.134 3.803 3.960 -0.038 0.000 0.218 264 G C 1.308 176.193 174.900 -0.024 0.000 1.122 264 G CA 0.474 45.559 45.100 -0.025 0.000 0.769 264 G HN 0.231 nan 8.290 nan 0.000 0.549 265 R N -0.431 120.043 120.500 -0.043 0.000 2.359 265 R HA 0.304 4.621 4.340 -0.038 0.000 0.231 265 R C -0.216 176.057 176.300 -0.046 0.000 0.913 265 R CA -0.023 56.055 56.100 -0.037 0.000 1.075 265 R CB 0.417 30.690 30.300 -0.044 0.000 1.087 265 R HN 0.321 nan 8.270 nan 0.000 0.515 266 I N 1.345 121.883 120.570 -0.054 0.000 2.420 266 I HA 0.230 4.378 4.170 -0.038 0.000 0.282 266 I C -1.874 174.200 176.117 -0.071 0.000 1.019 266 I CA -2.462 58.791 61.300 -0.077 0.000 1.130 266 I CB 2.133 40.074 38.000 -0.098 0.000 1.262 266 I HN -0.304 nan 8.210 nan 0.000 0.454 267 P HA -0.157 nan 4.420 nan 0.000 0.217 267 P C 1.324 178.551 177.300 -0.120 0.000 1.151 267 P CA 1.492 64.549 63.100 -0.071 0.000 0.849 267 P CB 0.185 31.826 31.700 -0.098 0.000 0.787 268 C N -2.562 116.551 119.300 -0.311 0.000 2.491 268 C HA 0.294 4.731 4.460 -0.038 0.000 0.277 268 C C 1.875 176.855 174.990 -0.017 0.000 1.455 268 C CA 0.871 59.591 59.018 -0.497 0.000 1.758 268 C CB -1.820 25.516 27.740 -0.672 0.000 1.745 268 C HN 0.474 nan 8.230 nan 0.000 0.558 269 G N 1.458 110.255 108.800 -0.005 0.000 2.143 269 G HA2 -0.243 3.694 3.960 -0.038 0.000 0.248 269 G HA3 -0.243 3.694 3.960 -0.038 0.000 0.248 269 G C -0.008 174.907 174.900 0.024 0.000 0.991 269 G CA 0.553 45.682 45.100 0.048 0.000 0.689 269 G HN 0.805 nan 8.290 nan 0.000 0.522 270 R N -1.816 118.673 120.500 -0.019 0.000 2.712 270 R HA 0.718 5.036 4.340 -0.038 0.000 0.272 270 R C -0.392 175.871 176.300 -0.061 0.000 1.032 270 R CA -1.331 54.755 56.100 -0.024 0.000 0.874 270 R CB 0.648 30.952 30.300 0.006 0.000 1.256 270 R HN 0.142 nan 8.270 nan 0.000 0.468 271 L N 0.841 122.033 121.223 -0.051 0.000 2.466 271 L HA 0.474 4.792 4.340 -0.038 0.000 0.257 271 L C 1.086 177.920 176.870 -0.060 0.000 1.189 271 L CA -0.248 54.556 54.840 -0.061 0.000 0.813 271 L CB 0.659 42.697 42.059 -0.035 0.000 1.118 271 L HN 0.914 nan 8.230 nan 0.000 0.471 272 G N -0.179 108.579 108.800 -0.070 0.000 2.537 272 G HA2 0.463 4.400 3.960 -0.038 0.000 0.273 272 G HA3 0.463 4.400 3.960 -0.038 0.000 0.273 272 G C -0.258 174.689 174.900 0.078 0.000 1.189 272 G CA -0.226 44.855 45.100 -0.032 0.000 0.881 272 G HN 0.648 nan 8.290 nan 0.000 0.535 273 T N -2.283 112.359 114.554 0.147 0.000 2.940 273 T HA 0.386 4.713 4.350 -0.038 0.000 0.288 273 T C 1.312 176.097 174.700 0.142 0.000 1.033 273 T CA -0.522 61.649 62.100 0.118 0.000 1.033 273 T CB 1.635 70.555 68.868 0.087 0.000 1.079 273 T HN 0.190 nan 8.240 nan 0.000 0.496 274 V N 1.473 121.431 119.914 0.075 0.000 2.343 274 V HA -0.131 3.967 4.120 -0.038 0.000 0.247 274 V C 2.632 178.729 176.094 0.004 0.000 1.051 274 V CA 1.983 64.303 62.300 0.034 0.000 1.036 274 V CB -1.101 30.729 31.823 0.011 0.000 0.654 274 V HN 0.894 nan 8.190 nan 0.000 0.451 275 E N 0.261 120.472 120.200 0.019 0.000 2.077 275 E HA -0.198 4.130 4.350 -0.038 0.000 0.193 275 E C 2.202 178.803 176.600 0.003 0.000 0.989 275 E CA 1.353 57.756 56.400 0.005 0.000 0.800 275 E CB -0.282 29.428 29.700 0.017 0.000 0.746 275 E HN 0.674 nan 8.360 nan 0.000 0.452 276 E N 0.154 120.390 120.200 0.060 0.000 2.058 276 E HA -0.203 4.125 4.350 -0.038 0.000 0.194 276 E C 2.080 178.586 176.600 -0.157 0.000 0.997 276 E CA 0.952 57.411 56.400 0.098 0.000 0.801 276 E CB -0.168 29.744 29.700 0.354 0.000 0.746 276 E HN 0.135 nan 8.360 nan 0.000 0.450 277 L N 0.782 121.814 121.223 -0.319 0.000 2.046 277 L HA -0.160 4.157 4.340 -0.038 0.000 0.208 277 L C 2.206 178.844 176.870 -0.386 0.000 1.077 277 L CA 1.979 56.374 54.840 -0.741 0.000 0.747 277 L CB -0.355 41.432 42.059 -0.454 0.000 0.896 277 L HN 0.050 nan 8.230 nan 0.000 0.432 278 A N -0.611 122.091 122.820 -0.197 0.000 1.930 278 A HA -0.183 4.114 4.320 -0.038 0.000 0.217 278 A C 2.081 179.613 177.584 -0.087 0.000 1.175 278 A CA 1.620 53.580 52.037 -0.129 0.000 0.627 278 A CB -0.748 18.198 19.000 -0.089 0.000 0.815 278 A HN 0.588 nan 8.150 nan 0.000 0.443 279 N N -0.131 118.529 118.700 -0.066 0.000 2.120 279 N HA -0.149 4.568 4.740 -0.038 0.000 0.188 279 N C 1.623 177.153 175.510 0.033 0.000 1.024 279 N CA 1.554 54.602 53.050 -0.003 0.000 0.852 279 N CB -0.519 37.969 38.487 0.001 0.000 1.003 279 N HN 0.448 nan 8.380 nan 0.000 0.424 280 L N 1.019 122.212 121.223 -0.051 0.000 2.017 280 L HA -0.015 4.302 4.340 -0.038 0.000 0.208 280 L C 2.088 178.995 176.870 0.062 0.000 1.073 280 L CA 1.730 56.582 54.840 0.020 0.000 0.745 280 L CB -0.958 41.016 42.059 -0.141 0.000 0.894 280 L HN 0.120 nan 8.230 nan 0.000 0.432 281 A N -0.393 122.397 122.820 -0.051 0.000 1.908 281 A HA -0.125 4.172 4.320 -0.038 0.000 0.218 281 A C 2.446 180.034 177.584 0.006 0.000 1.181 281 A CA 1.977 53.988 52.037 -0.044 0.000 0.627 281 A CB -1.237 17.704 19.000 -0.098 0.000 0.818 281 A HN 0.601 nan 8.150 nan 0.000 0.445 282 A N -1.098 121.741 122.820 0.032 0.000 1.898 282 A HA 0.009 4.306 4.320 -0.038 0.000 0.216 282 A C 2.008 179.785 177.584 0.322 0.000 1.181 282 A CA 1.581 53.679 52.037 0.103 0.000 0.620 282 A CB -0.743 18.299 19.000 0.071 0.000 0.819 282 A HN 0.716 nan 8.150 nan 0.000 0.442 283 F N 0.956 120.986 119.950 0.133 0.000 2.065 283 F HA -0.211 4.292 4.527 -0.039 0.000 0.298 283 F C 1.832 177.722 175.800 0.150 0.000 1.112 283 F CA 1.923 60.004 58.000 0.136 0.000 1.212 283 F CB -0.628 38.410 39.000 0.063 0.000 0.975 283 F HN 0.145 nan 8.300 nan 0.000 0.476 284 L N -0.836 120.268 121.223 -0.199 0.000 2.201 284 L HA -0.237 4.080 4.340 -0.038 0.000 0.212 284 L C 2.048 178.835 176.870 -0.139 0.000 1.105 284 L CA 0.881 55.541 54.840 -0.300 0.000 0.775 284 L CB -0.717 41.269 42.059 -0.121 0.000 0.913 284 L HN 0.257 nan 8.230 nan 0.000 0.440 285 C N -0.682 118.616 119.300 -0.002 0.000 2.754 285 C HA 0.150 4.587 4.460 -0.038 0.000 0.276 285 C C 1.546 176.663 174.990 0.211 0.000 1.264 285 C CA -0.482 58.578 59.018 0.070 0.000 1.700 285 C CB -1.243 26.527 27.740 0.050 0.000 1.885 285 C HN 0.496 nan 8.230 nan 0.000 0.607 286 S N -0.056 115.747 115.700 0.173 0.000 2.690 286 S HA 0.342 4.789 4.470 -0.038 0.000 0.291 286 S C 0.280 174.875 174.600 -0.009 0.000 1.138 286 S CA -0.304 57.962 58.200 0.111 0.000 1.013 286 S CB 0.983 64.315 63.200 0.220 0.000 1.053 286 S HN 0.243 nan 8.310 nan 0.000 0.539 287 D N 0.175 120.497 120.400 -0.131 0.000 2.350 287 D HA -0.014 4.603 4.640 -0.038 0.000 0.216 287 D C 0.904 177.105 176.300 -0.166 0.000 0.968 287 D CA 0.969 54.868 54.000 -0.169 0.000 0.894 287 D CB -0.349 40.299 40.800 -0.253 0.000 0.909 287 D HN 0.682 nan 8.370 nan 0.000 0.520 288 Y N 0.698 120.998 120.300 -0.001 0.000 2.497 288 Y HA -0.004 4.523 4.550 -0.038 0.000 0.292 288 Y C 1.963 177.903 175.900 0.067 0.000 1.137 288 Y CA 0.758 58.911 58.100 0.088 0.000 1.285 288 Y CB 0.018 38.616 38.460 0.230 0.000 0.991 288 Y HN -0.067 nan 8.280 nan 0.000 0.556 289 A N -0.862 121.978 122.820 0.033 0.000 2.637 289 A HA 0.232 4.529 4.320 -0.038 0.000 0.293 289 A C 1.667 179.246 177.584 -0.009 0.000 1.216 289 A CA 0.310 52.283 52.037 -0.108 0.000 0.956 289 A CB -0.613 18.078 19.000 -0.515 0.000 1.174 289 A HN 0.273 nan 8.150 nan 0.000 0.525 290 S N -1.983 113.750 115.700 0.054 0.000 2.474 290 S HA -0.148 4.299 4.470 -0.038 0.000 0.235 290 S C 1.091 175.803 174.600 0.186 0.000 0.997 290 S CA 0.811 59.061 58.200 0.083 0.000 0.949 290 S CB -0.426 62.809 63.200 0.059 0.000 0.766 290 S HN 0.709 nan 8.310 nan 0.000 0.517 291 W N 1.916 123.220 121.300 0.006 0.000 3.239 291 W HA 0.525 5.163 4.660 -0.037 0.000 0.348 291 W C -0.489 176.045 176.519 0.025 0.000 1.183 291 W CA -1.347 56.011 57.345 0.021 0.000 1.819 291 W CB 0.089 29.567 29.460 0.030 0.000 1.091 291 W HN 0.097 nan 8.180 nan 0.000 0.629 292 I N 3.238 123.834 120.570 0.043 0.000 2.304 292 I HA 0.182 4.329 4.170 -0.038 0.000 0.291 292 I C -0.220 175.857 176.117 -0.066 0.000 1.018 292 I CA -0.334 60.941 61.300 -0.040 0.000 1.260 292 I CB 0.577 38.558 38.000 -0.032 0.000 1.390 292 I HN -0.160 nan 8.210 nan 0.000 0.475 293 N N 4.234 122.873 118.700 -0.101 0.000 2.493 293 N HA 0.365 5.082 4.740 -0.038 0.000 0.279 293 N C 0.050 175.530 175.510 -0.050 0.000 1.082 293 N CA 0.403 53.421 53.050 -0.053 0.000 0.963 293 N CB 1.956 40.395 38.487 -0.079 0.000 1.627 293 N HN 0.735 nan 8.380 nan 0.000 0.499 294 G N 1.045 109.855 108.800 0.016 0.000 2.143 294 G HA2 -0.056 3.881 3.960 -0.038 0.000 0.249 294 G HA3 -0.056 3.881 3.960 -0.038 0.000 0.249 294 G C 0.260 175.155 174.900 -0.008 0.000 0.981 294 G CA 0.406 45.505 45.100 -0.002 0.000 0.665 294 G HN 0.995 nan 8.290 nan 0.000 0.528 295 A N -0.777 122.044 122.820 0.002 0.000 2.322 295 A HA 0.795 5.092 4.320 -0.038 0.000 0.269 295 A C 0.106 177.704 177.584 0.023 0.000 1.094 295 A CA 0.110 52.151 52.037 0.008 0.000 0.807 295 A CB 1.560 20.569 19.000 0.015 0.000 1.047 295 A HN 1.184 nan 8.150 nan 0.000 0.487 296 V N 3.057 122.985 119.914 0.024 0.000 2.447 296 V HA 0.335 4.432 4.120 -0.038 0.000 0.292 296 V C -0.644 175.474 176.094 0.040 0.000 1.021 296 V CA -0.041 62.275 62.300 0.027 0.000 0.850 296 V CB 1.115 32.947 31.823 0.014 0.000 1.005 296 V HN 0.694 nan 8.190 nan 0.000 0.426 297 I N 4.528 125.130 120.570 0.054 0.000 2.382 297 I HA 0.434 4.581 4.170 -0.038 0.000 0.286 297 I C 0.213 176.384 176.117 0.091 0.000 1.002 297 I CA -0.756 60.591 61.300 0.079 0.000 1.135 297 I CB 1.658 39.721 38.000 0.104 0.000 1.288 297 I HN 0.452 nan 8.210 nan 0.000 0.448 298 K N 5.536 125.985 120.400 0.081 0.000 2.379 298 K HA 0.193 4.491 4.320 -0.038 0.000 0.284 298 K C -0.846 175.844 176.600 0.149 0.000 1.044 298 K CA 0.037 56.373 56.287 0.081 0.000 0.974 298 K CB 0.883 33.403 32.500 0.034 0.000 0.962 298 K HN 0.388 nan 8.250 nan 0.000 0.474 299 F N 5.236 125.178 119.950 -0.013 0.000 2.451 299 F HA 0.164 4.671 4.527 -0.034 0.000 0.367 299 F C -0.387 175.396 175.800 -0.028 0.000 1.100 299 F CA -0.778 57.213 58.000 -0.015 0.000 1.171 299 F CB 0.395 39.392 39.000 -0.006 0.000 1.405 299 F HN 0.577 nan 8.300 nan 0.000 0.482 300 D N 1.692 121.895 120.400 -0.328 0.000 2.523 300 D HA 0.147 4.764 4.640 -0.038 0.000 0.269 300 D C 1.328 177.462 176.300 -0.278 0.000 1.374 300 D CA 0.421 54.271 54.000 -0.250 0.000 0.820 300 D CB -0.213 40.525 40.800 -0.103 0.000 1.211 300 D HN 0.685 nan 8.370 nan 0.000 0.502 301 G N 0.559 109.137 108.800 -0.370 0.000 2.180 301 G HA2 -0.081 3.857 3.960 -0.038 0.000 0.263 301 G HA3 -0.081 3.857 3.960 -0.038 0.000 0.263 301 G C 1.291 176.027 174.900 -0.272 0.000 0.989 301 G CA 0.972 45.866 45.100 -0.343 0.000 0.692 301 G HN 1.520 nan 8.290 nan 0.000 0.526 302 G N -0.910 107.771 108.800 -0.198 0.000 2.157 302 G HA2 -0.265 3.672 3.960 -0.038 0.000 0.239 302 G HA3 -0.265 3.672 3.960 -0.038 0.000 0.239 302 G C 0.800 175.644 174.900 -0.093 0.000 0.982 302 G CA 1.327 46.345 45.100 -0.136 0.000 0.650 302 G HN 1.124 nan 8.290 nan 0.000 0.527 303 E N 0.077 120.220 120.200 -0.096 0.000 2.058 303 E HA -0.184 4.143 4.350 -0.038 0.000 0.194 303 E C 2.042 178.624 176.600 -0.031 0.000 0.997 303 E CA 1.704 58.067 56.400 -0.062 0.000 0.801 303 E CB -0.091 29.571 29.700 -0.062 0.000 0.746 303 E HN 0.443 nan 8.360 nan 0.000 0.450 304 E N 0.169 120.355 120.200 -0.024 0.000 2.077 304 E HA -0.169 4.158 4.350 -0.038 0.000 0.193 304 E C 2.136 178.736 176.600 -0.001 0.000 0.989 304 E CA 1.684 58.083 56.400 -0.002 0.000 0.800 304 E CB -0.223 29.479 29.700 0.005 0.000 0.746 304 E HN 0.332 nan 8.360 nan 0.000 0.452 305 V N -0.639 119.270 119.914 -0.009 0.000 2.515 305 V HA -0.161 3.936 4.120 -0.038 0.000 0.250 305 V C 2.384 178.481 176.094 0.005 0.000 1.058 305 V CA 1.702 64.002 62.300 -0.000 0.000 1.064 305 V CB -0.804 31.017 31.823 -0.003 0.000 0.675 305 V HN 0.274 nan 8.190 nan 0.000 0.461 306 L N 1.174 122.395 121.223 -0.003 0.000 1.988 306 L HA -0.050 4.267 4.340 -0.038 0.000 0.207 306 L C 2.524 179.400 176.870 0.010 0.000 1.071 306 L CA 2.589 57.431 54.840 0.005 0.000 0.744 306 L CB -0.386 41.669 42.059 -0.006 0.000 0.893 306 L HN 0.503 nan 8.230 nan 0.000 0.433 307 I N -2.469 118.105 120.570 0.006 0.000 2.394 307 I HA -0.153 3.994 4.170 -0.038 0.000 0.251 307 I C 2.314 178.436 176.117 0.008 0.000 1.136 307 I CA 1.526 62.831 61.300 0.009 0.000 1.425 307 I CB -0.798 37.210 38.000 0.014 0.000 1.079 307 I HN 0.408 nan 8.210 nan 0.000 0.425 308 S N 1.138 116.845 115.700 0.010 0.000 2.496 308 S HA 0.154 4.602 4.470 -0.038 0.000 0.224 308 S C 1.405 176.008 174.600 0.005 0.000 0.996 308 S CA 0.113 58.318 58.200 0.009 0.000 0.927 308 S CB -0.893 62.316 63.200 0.014 0.000 0.774 308 S HN 0.552 nan 8.310 nan 0.000 0.524 309 G N 1.199 110.007 108.800 0.014 0.000 2.358 309 G HA2 0.299 4.236 3.960 -0.038 0.000 0.273 309 G HA3 0.299 4.236 3.960 -0.038 0.000 0.273 309 G C 0.326 175.225 174.900 -0.001 0.000 1.215 309 G CA -0.465 44.651 45.100 0.027 0.000 0.910 309 G HN 0.436 nan 8.290 nan 0.000 0.467 310 E N 1.788 121.959 120.200 -0.048 0.000 2.130 310 E HA -0.188 4.140 4.350 -0.038 0.000 0.196 310 E C 0.648 177.017 176.600 -0.386 0.000 0.998 310 E CA 1.213 57.464 56.400 -0.249 0.000 0.806 310 E CB -0.059 29.413 29.700 -0.379 0.000 0.738 310 E HN 0.581 nan 8.360 nan 0.000 0.459 311 F N 0.070 120.046 119.950 0.043 0.000 2.647 311 F HA 0.223 4.767 4.527 0.029 0.000 0.300 311 F C 1.247 177.089 175.800 0.070 0.000 1.106 311 F CA -0.369 57.667 58.000 0.060 0.000 1.313 311 F CB 0.359 39.403 39.000 0.073 0.000 1.007 311 F HN -0.063 nan 8.300 nan 0.000 0.536 312 N N 0.703 119.498 118.700 0.157 0.000 2.459 312 N HA -0.136 4.582 4.740 -0.038 0.000 0.181 312 N C 1.589 177.164 175.510 0.108 0.000 1.046 312 N CA 1.170 54.295 53.050 0.125 0.000 0.904 312 N CB -0.291 38.241 38.487 0.075 0.000 0.964 312 N HN 0.420 nan 8.380 nan 0.000 0.444 313 D N 0.074 120.528 120.400 0.089 0.000 2.310 313 D HA -0.128 4.489 4.640 -0.038 0.000 0.212 313 D C 1.436 177.797 176.300 0.101 0.000 0.965 313 D CA 0.260 54.303 54.000 0.071 0.000 0.879 313 D CB -0.313 40.509 40.800 0.036 0.000 0.921 313 D HN 0.066 nan 8.370 nan 0.000 0.510 314 L N 1.208 122.533 121.223 0.170 0.000 2.633 314 L HA -0.008 4.310 4.340 -0.038 0.000 0.235 314 L C 2.415 179.423 176.870 0.229 0.000 1.163 314 L CA 0.644 55.606 54.840 0.203 0.000 0.859 314 L CB -0.956 41.310 42.059 0.345 0.000 0.973 314 L HN 0.226 nan 8.230 nan 0.000 0.451 315 R N -0.983 119.623 120.500 0.177 0.000 2.189 315 R HA -0.155 4.163 4.340 -0.038 0.000 0.223 315 R C 1.786 178.162 176.300 0.127 0.000 1.092 315 R CA 1.121 57.319 56.100 0.162 0.000 0.989 315 R CB -0.342 30.026 30.300 0.112 0.000 0.876 315 R HN 0.168 nan 8.270 nan 0.000 0.457 316 K N 0.847 121.295 120.400 0.080 0.000 2.296 316 K HA 0.101 4.398 4.320 -0.038 0.000 0.200 316 K C 0.100 176.700 176.600 0.001 0.000 1.048 316 K CA 0.245 56.555 56.287 0.037 0.000 0.966 316 K CB 0.394 32.904 32.500 0.016 0.000 0.754 316 K HN -0.054 nan 8.250 nan 0.000 0.466 317 V N 2.984 122.877 119.914 -0.036 0.000 2.599 317 V HA -0.057 4.040 4.120 -0.038 0.000 0.300 317 V C 0.748 176.785 176.094 -0.095 0.000 1.034 317 V CA 0.002 62.167 62.300 -0.224 0.000 1.115 317 V CB 0.542 31.973 31.823 -0.652 0.000 0.934 317 V HN 0.371 nan 8.190 nan 0.000 0.485 318 T N 2.374 116.859 114.554 -0.115 0.000 2.847 318 T HA 0.367 4.694 4.350 -0.038 0.000 0.279 318 T C 0.934 175.708 174.700 0.123 0.000 0.984 318 T CA -0.779 61.338 62.100 0.029 0.000 0.988 318 T CB 1.180 70.053 68.868 0.007 0.000 1.040 318 T HN 0.399 nan 8.240 nan 0.000 0.528 319 K N 0.629 121.145 120.400 0.192 0.000 2.057 319 K HA -0.107 4.190 4.320 -0.038 0.000 0.207 319 K C 2.456 179.158 176.600 0.170 0.000 1.049 319 K CA 1.876 58.304 56.287 0.235 0.000 0.931 319 K CB -0.418 32.167 32.500 0.142 0.000 0.714 319 K HN 0.888 nan 8.250 nan 0.000 0.440 320 E N 0.337 120.589 120.200 0.086 0.000 2.106 320 E HA -0.245 4.082 4.350 -0.038 0.000 0.192 320 E C 1.759 178.378 176.600 0.031 0.000 0.984 320 E CA 1.115 57.547 56.400 0.053 0.000 0.806 320 E CB -0.273 29.443 29.700 0.027 0.000 0.750 320 E HN 0.384 nan 8.360 nan 0.000 0.458 321 Q N 0.065 119.852 119.800 -0.022 0.000 2.084 321 Q HA -0.127 4.191 4.340 -0.038 0.000 0.202 321 Q C 1.892 177.836 176.000 -0.094 0.000 0.978 321 Q CA 1.792 57.526 55.803 -0.114 0.000 0.844 321 Q CB -0.251 28.339 28.738 -0.247 0.000 0.898 321 Q HN 0.444 nan 8.270 nan 0.000 0.426 322 W N 1.387 122.688 121.300 0.002 0.000 2.363 322 W HA -0.186 4.444 4.660 -0.051 0.000 0.296 322 W C 1.818 178.335 176.519 -0.004 0.000 1.212 322 W CA 0.483 57.827 57.345 -0.002 0.000 1.260 322 W CB 0.031 29.489 29.460 -0.002 0.000 1.131 322 W HN 0.188 nan 8.180 nan 0.000 0.530 323 D N -0.600 119.937 120.400 0.228 0.000 2.117 323 D HA -0.153 4.464 4.640 -0.038 0.000 0.197 323 D C 1.955 178.309 176.300 0.090 0.000 0.987 323 D CA 2.066 56.144 54.000 0.129 0.000 0.829 323 D CB -0.692 40.161 40.800 0.087 0.000 0.961 323 D HN 0.137 nan 8.370 nan 0.000 0.460 324 T N 1.308 115.900 114.554 0.063 0.000 2.708 324 T HA -0.073 4.254 4.350 -0.038 0.000 0.266 324 T C 2.279 177.003 174.700 0.040 0.000 1.037 324 T CA 0.625 62.745 62.100 0.032 0.000 1.146 324 T CB -0.170 68.699 68.868 0.000 0.000 0.865 324 T HN 0.140 nan 8.240 nan 0.000 0.435 325 I N 0.865 121.466 120.570 0.052 0.000 2.546 325 I HA -0.069 4.079 4.170 -0.038 0.000 0.255 325 I C 2.508 178.694 176.117 0.114 0.000 1.163 325 I CA 0.883 62.221 61.300 0.064 0.000 1.457 325 I CB -0.254 37.758 38.000 0.020 0.000 1.092 325 I HN 0.052 nan 8.210 nan 0.000 0.434 326 E N 0.683 120.972 120.200 0.148 0.000 2.274 326 E HA -0.185 4.142 4.350 -0.038 0.000 0.194 326 E C 1.880 178.517 176.600 0.061 0.000 0.996 326 E CA 0.808 57.273 56.400 0.109 0.000 0.840 326 E CB -0.090 29.672 29.700 0.102 0.000 0.772 326 E HN 0.496 nan 8.360 nan 0.000 0.491 327 E N -0.300 119.932 120.200 0.053 0.000 2.347 327 E HA -0.036 4.292 4.350 -0.038 0.000 0.196 327 E C 0.361 176.977 176.600 0.027 0.000 1.008 327 E CA 0.069 56.489 56.400 0.034 0.000 0.852 327 E CB 0.262 29.979 29.700 0.029 0.000 0.783 327 E HN -0.002 nan 8.360 nan 0.000 0.505 328 L N 0.000 121.242 121.223 0.032 0.000 2.949 328 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 328 L CA 0.000 54.854 54.840 0.024 0.000 0.813 328 L CB 0.000 42.071 42.059 0.020 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502