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 2inu_1_A DATA FIRST_RESID 52 DATA SEQUENCE PNTYDVTTWR IKAHPEVTAQ SDIGAVINDI IADIKQRQTS PDARPGAAII DATA SEQUENCE IPPGDYDLHT QVVVDVSYLT IAGFGHGFFS RSILDNSNPT GWQNLQPGAS DATA SEQUENCE HIRVLTSPSA PQAFLVKRAG DPRLSGIVFR DFCLDGVGFT PGKNSYHNGK DATA SEQUENCE TGIEVASDND SFHITGXGFV YLEHALIVRG ADALRVNDNX IAECGNCVEL DATA SEQUENCE TGAGQATIVS GNHXGAGPDG VTLLAENHEG LLVTGNNLFP RGRSLIEFTG DATA SEQUENCE CNRCSVTSNR LQGFYPGXLR LLNGCKENLI TANHIRRTNE GYPPFIGRGN DATA SEQUENCE GLDDLYGVVH IAGDNNLISD NLFAYNVPPA NIAPAGAQPT QILIAGGDAN DATA SEQUENCE VVALNHVVSD VASQHVVLDA STTHSKVLDS GTASQITSYS SDTAIRPTP 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.236 177.300 -0.107 0.000 1.155 52 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 52 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 53 N N -0.750 117.856 118.700 -0.157 0.000 2.741 53 N HA -0.110 4.630 4.740 -0.001 0.000 0.251 53 N C -0.652 174.797 175.510 -0.100 0.000 1.112 53 N CA 1.377 54.359 53.050 -0.112 0.000 0.750 53 N CB -0.637 37.837 38.487 -0.022 0.000 1.119 53 N HN 0.461 nan 8.380 nan 0.000 0.561 54 T N 0.274 114.697 114.554 -0.218 0.000 2.792 54 T HA 0.549 4.898 4.350 -0.001 0.000 0.280 54 T C -0.862 173.718 174.700 -0.201 0.000 0.990 54 T CA -0.325 61.714 62.100 -0.103 0.000 0.960 54 T CB 1.029 69.858 68.868 -0.066 0.000 0.939 54 T HN 0.071 nan 8.240 nan 0.000 0.439 55 Y N 0.813 121.055 120.300 -0.096 0.000 2.570 55 Y HA 0.582 5.131 4.550 -0.001 0.000 0.345 55 Y C -0.022 175.844 175.900 -0.055 0.000 1.014 55 Y CA -1.474 56.569 58.100 -0.095 0.000 1.063 55 Y CB 1.443 39.749 38.460 -0.257 0.000 1.272 55 Y HN 0.489 nan 8.280 nan 0.000 0.477 56 D N 0.914 121.418 120.400 0.174 0.000 2.492 56 D HA 0.228 4.868 4.640 -0.001 0.000 0.248 56 D C 0.827 177.198 176.300 0.118 0.000 1.101 56 D CA -0.379 53.693 54.000 0.120 0.000 0.840 56 D CB 2.281 43.160 40.800 0.130 0.000 1.209 56 D HN 0.475 nan 8.370 nan 0.000 0.524 57 V N 2.275 122.202 119.914 0.021 0.000 2.568 57 V HA -0.205 3.915 4.120 -0.001 0.000 0.253 57 V C 2.041 178.186 176.094 0.085 0.000 1.072 57 V CA 2.372 64.670 62.300 -0.004 0.000 1.084 57 V CB -1.746 29.964 31.823 -0.187 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 T N -0.929 113.686 114.554 0.101 0.000 3.035 58 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 58 T C 1.623 176.412 174.700 0.148 0.000 1.109 58 T CA 1.593 63.781 62.100 0.146 0.000 1.119 58 T CB -0.734 68.233 68.868 0.165 0.000 0.900 58 T HN 0.779 nan 8.240 nan 0.000 0.503 59 T N -3.656 111.003 114.554 0.175 0.000 3.040 59 T HA 0.146 4.495 4.350 -0.001 0.000 0.250 59 T C 0.411 175.236 174.700 0.209 0.000 1.058 59 T CA -0.760 61.437 62.100 0.163 0.000 0.988 59 T CB -0.298 68.662 68.868 0.152 0.000 0.993 59 T HN 0.562 nan 8.240 nan 0.000 0.519 60 W N 5.511 126.852 121.300 0.068 0.000 2.357 60 W HA 0.399 5.058 4.660 -0.001 0.000 0.317 60 W C -0.205 176.349 176.519 0.058 0.000 1.101 60 W CA -1.164 56.229 57.345 0.080 0.000 1.380 60 W CB 0.538 30.067 29.460 0.115 0.000 1.266 60 W HN 0.245 nan 8.180 nan 0.000 0.419 61 R N 5.203 125.447 120.500 -0.426 0.000 2.410 61 R HA 0.490 4.830 4.340 -0.001 0.000 0.288 61 R C -0.510 175.511 176.300 -0.466 0.000 1.051 61 R CA -0.584 55.325 56.100 -0.320 0.000 1.021 61 R CB 1.148 31.314 30.300 -0.224 0.000 1.032 61 R HN 0.457 nan 8.270 nan 0.000 0.481 62 I N 3.896 124.376 120.570 -0.151 0.000 2.322 62 I HA 0.037 4.207 4.170 -0.001 0.000 0.292 62 I C 1.247 177.340 176.117 -0.039 0.000 1.060 62 I CA -0.270 61.008 61.300 -0.036 0.000 1.309 62 I CB 1.281 39.343 38.000 0.104 0.000 1.415 62 I HN 0.771 nan 8.210 nan 0.000 0.492 63 K N 4.429 124.781 120.400 -0.080 0.000 2.077 63 K HA -0.254 4.065 4.320 -0.001 0.000 0.213 63 K C 1.827 178.410 176.600 -0.029 0.000 1.051 63 K CA 2.120 58.366 56.287 -0.068 0.000 0.929 63 K CB -0.038 32.430 32.500 -0.054 0.000 0.715 63 K HN 0.806 nan 8.250 nan 0.000 0.451 64 A N 0.176 123.021 122.820 0.042 0.000 2.178 64 A HA -0.009 4.311 4.320 -0.001 0.000 0.211 64 A C -0.063 177.338 177.584 -0.305 0.000 1.157 64 A CA 0.543 52.547 52.037 -0.054 0.000 0.780 64 A CB -0.010 19.022 19.000 0.054 0.000 0.828 64 A HN 0.285 nan 8.150 nan 0.000 0.476 65 H N -1.570 117.489 119.070 -0.017 0.000 2.429 65 H HA 0.304 4.860 4.556 -0.001 0.000 0.231 65 H C -2.314 173.003 175.328 -0.018 0.000 1.416 65 H CA -1.587 54.454 56.048 -0.011 0.000 1.443 65 H CB 0.590 30.353 29.762 0.002 0.000 1.591 65 H HN 0.100 nan 8.280 nan 0.000 0.507 66 P HA -0.189 nan 4.420 nan 0.000 0.216 66 P C 1.021 178.331 177.300 0.017 0.000 1.153 66 P CA 1.409 64.507 63.100 -0.003 0.000 0.858 66 P CB 0.459 32.139 31.700 -0.033 0.000 0.789 67 E N -1.435 118.782 120.200 0.029 0.000 2.465 67 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 67 E C -0.307 176.324 176.600 0.052 0.000 1.053 67 E CA -0.121 56.298 56.400 0.032 0.000 0.869 67 E CB 0.038 29.751 29.700 0.021 0.000 0.977 67 E HN -0.060 nan 8.360 nan 0.000 0.483 68 V N 2.720 122.678 119.914 0.073 0.000 2.313 68 V HA 0.066 4.185 4.120 -0.001 0.000 0.252 68 V C 0.565 176.707 176.094 0.080 0.000 1.112 68 V CA -0.101 62.244 62.300 0.076 0.000 0.984 68 V CB -0.135 31.739 31.823 0.085 0.000 1.157 68 V HN 0.233 nan 8.190 nan 0.000 0.493 69 T N 1.680 116.284 114.554 0.082 0.000 2.849 69 T HA 0.599 4.948 4.350 -0.001 0.000 0.276 69 T C 1.467 176.240 174.700 0.121 0.000 0.971 69 T CA -0.001 62.160 62.100 0.101 0.000 0.949 69 T CB 1.758 70.686 68.868 0.099 0.000 1.093 69 T HN 0.434 nan 8.240 nan 0.000 0.545 70 A N -0.153 122.754 122.820 0.145 0.000 1.972 70 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 70 A C 2.413 180.180 177.584 0.306 0.000 1.169 70 A CA 1.409 53.536 52.037 0.149 0.000 0.635 70 A CB -1.041 17.992 19.000 0.055 0.000 0.810 70 A HN 0.895 nan 8.150 nan 0.000 0.446 71 Q N -0.068 119.903 119.800 0.285 0.000 2.119 71 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 71 Q C 2.455 178.535 176.000 0.133 0.000 0.972 71 Q CA 1.873 57.792 55.803 0.194 0.000 0.847 71 Q CB -0.207 28.584 28.738 0.090 0.000 0.903 71 Q HN 0.857 nan 8.270 nan 0.000 0.433 72 S N -0.590 115.183 115.700 0.123 0.000 2.421 72 S HA -0.031 4.439 4.470 -0.001 0.000 0.224 72 S C 0.584 175.285 174.600 0.168 0.000 1.035 72 S CA 0.543 58.816 58.200 0.121 0.000 0.953 72 S CB 0.459 63.707 63.200 0.081 0.000 0.810 72 S HN 0.142 nan 8.310 nan 0.000 0.497 73 D N -0.115 120.364 120.400 0.132 0.000 2.584 73 D HA 0.252 4.892 4.640 -0.001 0.000 0.238 73 D C 0.102 176.441 176.300 0.064 0.000 1.302 73 D CA -0.255 53.816 54.000 0.118 0.000 0.884 73 D CB 0.294 41.153 40.800 0.098 0.000 1.456 73 D HN 0.255 nan 8.370 nan 0.000 0.528 74 I N 1.132 121.731 120.570 0.049 0.000 2.567 74 I HA -0.044 4.126 4.170 -0.001 0.000 0.257 74 I C 1.778 177.868 176.117 -0.044 0.000 1.184 74 I CA 1.472 62.765 61.300 -0.011 0.000 1.451 74 I CB 0.337 38.294 38.000 -0.071 0.000 1.089 74 I HN 0.375 nan 8.210 nan 0.000 0.441 75 G N 0.283 109.051 108.800 -0.054 0.000 2.404 75 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.215 75 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.215 75 G C 1.738 176.602 174.900 -0.060 0.000 1.174 75 G CA 0.656 45.693 45.100 -0.105 0.000 0.780 75 G HN 0.534 nan 8.290 nan 0.000 0.537 76 A N 0.101 122.908 122.820 -0.023 0.000 1.933 76 A HA 0.088 4.407 4.320 -0.001 0.000 0.218 76 A C 2.607 180.201 177.584 0.016 0.000 1.175 76 A CA 1.808 53.836 52.037 -0.015 0.000 0.628 76 A CB -0.607 18.383 19.000 -0.017 0.000 0.814 76 A HN 0.253 nan 8.150 nan 0.000 0.444 77 V N 0.285 120.221 119.914 0.037 0.000 2.295 77 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 77 V C 2.422 178.516 176.094 -0.001 0.000 1.049 77 V CA 2.149 64.504 62.300 0.091 0.000 1.024 77 V CB -0.690 31.186 31.823 0.088 0.000 0.648 77 V HN 0.584 nan 8.190 nan 0.000 0.447 78 I N 0.314 120.843 120.570 -0.067 0.000 2.315 78 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 78 I C 2.362 178.401 176.117 -0.130 0.000 1.117 78 I CA 1.246 62.465 61.300 -0.134 0.000 1.404 78 I CB -0.546 37.426 38.000 -0.046 0.000 1.071 78 I HN 0.353 nan 8.210 nan 0.000 0.419 79 N N 0.777 119.438 118.700 -0.066 0.000 2.166 79 N HA -0.226 4.513 4.740 -0.001 0.000 0.186 79 N C 1.523 177.008 175.510 -0.041 0.000 1.019 79 N CA 1.633 54.653 53.050 -0.050 0.000 0.856 79 N CB -0.393 38.076 38.487 -0.030 0.000 0.993 79 N HN 0.380 nan 8.380 nan 0.000 0.426 80 D N 0.509 120.917 120.400 0.012 0.000 2.178 80 D HA 0.035 4.674 4.640 -0.001 0.000 0.202 80 D C 2.029 178.338 176.300 0.016 0.000 0.974 80 D CA 0.445 54.518 54.000 0.121 0.000 0.841 80 D CB 0.059 41.052 40.800 0.322 0.000 0.953 80 D HN 0.197 nan 8.370 nan 0.000 0.478 81 I N 0.064 120.439 120.570 -0.325 0.000 2.202 81 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 81 I C 2.172 177.931 176.117 -0.595 0.000 1.091 81 I CA 0.697 61.458 61.300 -0.898 0.000 1.368 81 I CB -0.130 37.096 38.000 -1.290 0.000 1.058 81 I HN 0.087 nan 8.210 nan 0.000 0.410 82 I N 0.773 121.126 120.570 -0.361 0.000 2.286 82 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 82 I C 2.729 178.775 176.117 -0.118 0.000 1.115 82 I CA 1.256 62.424 61.300 -0.220 0.000 1.392 82 I CB -0.464 37.459 38.000 -0.129 0.000 1.065 82 I HN 0.186 nan 8.210 nan 0.000 0.418 83 A N 0.263 123.041 122.820 -0.069 0.000 1.972 83 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 83 A C 1.980 179.585 177.584 0.036 0.000 1.169 83 A CA 2.242 54.282 52.037 0.004 0.000 0.635 83 A CB -0.627 18.400 19.000 0.044 0.000 0.810 83 A HN 0.471 nan 8.150 nan 0.000 0.446 84 D N -0.540 119.880 120.400 0.034 0.000 2.183 84 D HA -0.041 4.598 4.640 -0.001 0.000 0.203 84 D C 1.697 178.051 176.300 0.091 0.000 0.969 84 D CA 0.885 54.961 54.000 0.125 0.000 0.842 84 D CB -0.149 40.793 40.800 0.236 0.000 0.957 84 D HN 0.483 nan 8.370 nan 0.000 0.484 85 I N 0.272 120.847 120.570 0.007 0.000 2.163 85 I HA -0.211 3.959 4.170 -0.001 0.000 0.240 85 I C 2.326 178.464 176.117 0.035 0.000 1.081 85 I CA 0.990 62.311 61.300 0.035 0.000 1.353 85 I CB -0.179 37.800 38.000 -0.034 0.000 1.054 85 I HN -0.029 nan 8.210 nan 0.000 0.407 86 K N 0.159 120.568 120.400 0.015 0.000 2.147 86 K HA -0.254 4.065 4.320 -0.001 0.000 0.205 86 K C 2.101 178.724 176.600 0.038 0.000 1.049 86 K CA 1.273 57.574 56.287 0.022 0.000 0.936 86 K CB -0.153 32.355 32.500 0.013 0.000 0.722 86 K HN 0.182 nan 8.250 nan 0.000 0.446 87 Q N 1.345 121.176 119.800 0.052 0.000 2.014 87 Q HA -0.179 4.161 4.340 -0.001 0.000 0.207 87 Q C 1.913 177.949 176.000 0.060 0.000 0.993 87 Q CA 1.886 57.727 55.803 0.064 0.000 0.850 87 Q CB 0.041 28.835 28.738 0.093 0.000 0.916 87 Q HN 0.198 nan 8.270 nan 0.000 0.417 88 R N -0.452 120.089 120.500 0.069 0.000 2.062 88 R HA -0.016 4.323 4.340 -0.001 0.000 0.229 88 R C 0.524 176.853 176.300 0.047 0.000 1.128 88 R CA 1.117 57.254 56.100 0.061 0.000 0.960 88 R CB -0.019 30.324 30.300 0.072 0.000 0.855 88 R HN 0.380 nan 8.270 nan 0.000 0.432 89 Q N 0.969 120.797 119.800 0.046 0.000 2.571 89 Q HA 0.087 4.427 4.340 -0.001 0.000 0.222 89 Q C 0.259 176.281 176.000 0.037 0.000 1.167 89 Q CA -0.111 55.717 55.803 0.041 0.000 0.966 89 Q CB 1.310 30.076 28.738 0.046 0.000 1.274 89 Q HN 0.264 nan 8.270 nan 0.000 0.552 90 T N -3.191 111.383 114.554 0.033 0.000 3.057 90 T HA 0.083 4.432 4.350 -0.001 0.000 0.254 90 T C 0.923 175.640 174.700 0.028 0.000 1.094 90 T CA -0.203 61.915 62.100 0.030 0.000 1.088 90 T CB 0.403 69.288 68.868 0.028 0.000 0.934 90 T HN 0.139 nan 8.240 nan 0.000 0.497 91 S N 3.413 119.131 115.700 0.029 0.000 2.465 91 S HA 0.325 4.794 4.470 -0.001 0.000 0.279 91 S C -1.795 172.826 174.600 0.035 0.000 1.201 91 S CA -1.097 57.120 58.200 0.028 0.000 1.053 91 S CB 1.481 64.696 63.200 0.025 0.000 0.953 91 S HN 0.136 nan 8.310 nan 0.000 0.488 92 P HA -0.087 nan 4.420 nan 0.000 0.221 92 P C 0.478 177.807 177.300 0.049 0.000 1.145 92 P CA 0.964 64.089 63.100 0.041 0.000 0.795 92 P CB 0.190 31.910 31.700 0.033 0.000 0.775 93 D N -1.853 118.569 120.400 0.038 0.000 2.340 93 D HA 0.221 4.861 4.640 -0.001 0.000 0.217 93 D C 0.189 176.507 176.300 0.030 0.000 1.081 93 D CA -0.040 53.980 54.000 0.033 0.000 0.842 93 D CB -0.067 40.746 40.800 0.023 0.000 0.934 93 D HN -0.079 nan 8.370 nan 0.000 0.511 94 A N 0.619 123.460 122.820 0.036 0.000 3.410 94 A HA 0.405 4.724 4.320 -0.001 0.000 0.276 94 A C -0.150 177.461 177.584 0.045 0.000 0.995 94 A CA -0.566 51.489 52.037 0.031 0.000 0.934 94 A CB 0.219 19.233 19.000 0.022 0.000 1.191 94 A HN 0.044 nan 8.150 nan 0.000 0.511 95 R N 0.894 121.437 120.500 0.070 0.000 2.681 95 R HA 0.220 4.560 4.340 -0.001 0.000 0.277 95 R C -2.284 174.111 176.300 0.158 0.000 1.563 95 R CA -1.278 54.883 56.100 0.102 0.000 1.673 95 R CB 1.006 31.368 30.300 0.104 0.000 1.258 95 R HN 0.228 nan 8.270 nan 0.000 0.650 96 P HA -0.125 nan 4.420 nan 0.000 0.216 96 P C 0.735 178.090 177.300 0.091 0.000 1.150 96 P CA 1.478 64.587 63.100 0.014 0.000 0.837 96 P CB 0.384 32.078 31.700 -0.011 0.000 0.786 97 G N -1.397 107.472 108.800 0.114 0.000 2.482 97 G HA2 0.261 4.221 3.960 -0.001 0.000 0.214 97 G HA3 0.261 4.221 3.960 -0.001 0.000 0.214 97 G C -0.787 174.145 174.900 0.053 0.000 1.271 97 G CA -0.390 44.772 45.100 0.103 0.000 0.944 97 G HN 0.507 nan 8.290 nan 0.000 0.568 98 A N -1.815 121.022 122.820 0.029 0.000 2.540 98 A HA 1.054 5.373 4.320 -0.001 0.000 0.291 98 A C -0.368 177.213 177.584 -0.005 0.000 1.083 98 A CA 0.622 52.683 52.037 0.040 0.000 0.650 98 A CB 0.543 19.625 19.000 0.137 0.000 1.292 98 A HN 2.687 nan 8.150 nan 0.000 0.435 99 A N 0.248 123.081 122.820 0.021 0.000 2.343 99 A HA 0.759 5.079 4.320 -0.001 0.000 0.316 99 A C -0.928 176.658 177.584 0.003 0.000 1.104 99 A CA -0.303 51.716 52.037 -0.029 0.000 0.768 99 A CB 0.482 19.459 19.000 -0.037 0.000 1.213 99 A HN 0.799 nan 8.150 nan 0.000 0.456 100 I N 4.082 124.597 120.570 -0.092 0.000 2.355 100 I HA 0.279 4.449 4.170 -0.001 0.000 0.288 100 I C -0.735 175.305 176.117 -0.128 0.000 0.999 100 I CA -0.554 60.677 61.300 -0.116 0.000 1.163 100 I CB 1.288 39.150 38.000 -0.230 0.000 1.316 100 I HN 0.422 nan 8.210 nan 0.000 0.454 101 I N 7.337 127.867 120.570 -0.067 0.000 2.353 101 I HA 0.353 4.522 4.170 -0.001 0.000 0.293 101 I C 0.140 176.232 176.117 -0.042 0.000 0.992 101 I CA -0.475 60.792 61.300 -0.055 0.000 1.268 101 I CB 1.350 39.364 38.000 0.023 0.000 1.387 101 I HN 0.433 nan 8.210 nan 0.000 0.478 102 I N 7.955 128.498 120.570 -0.046 0.000 2.388 102 I HA 0.266 4.436 4.170 -0.001 0.000 0.281 102 I C -2.245 174.013 176.117 0.236 0.000 1.046 102 I CA -1.754 59.510 61.300 -0.060 0.000 1.187 102 I CB 1.368 39.213 38.000 -0.259 0.000 1.351 102 I HN 0.193 nan 8.210 nan 0.000 0.472 103 P HA 0.029 nan 4.420 nan 0.000 0.269 103 P C -2.420 175.061 177.300 0.302 0.000 1.211 103 P CA -0.701 62.577 63.100 0.296 0.000 0.781 103 P CB -0.133 31.686 31.700 0.199 0.000 0.877 104 P HA 0.201 nan 4.420 nan 0.000 0.261 104 P C 0.111 177.450 177.300 0.066 0.000 1.183 104 P CA 1.242 64.386 63.100 0.073 0.000 0.761 104 P CB 0.085 31.733 31.700 -0.087 0.000 0.785 105 G N 2.084 110.904 108.800 0.033 0.000 2.313 105 G HA2 0.193 4.152 3.960 -0.001 0.000 0.296 105 G HA3 0.193 4.152 3.960 -0.001 0.000 0.296 105 G C -2.086 172.532 174.900 -0.469 0.000 1.356 105 G CA -0.656 44.264 45.100 -0.300 0.000 0.833 105 G HN 0.253 nan 8.290 nan 0.000 0.552 106 D N 0.629 120.678 120.400 -0.586 0.000 2.373 106 D HA 0.544 5.184 4.640 -0.001 0.000 0.227 106 D C -1.020 174.917 176.300 -0.604 0.000 1.091 106 D CA 0.392 54.164 54.000 -0.379 0.000 0.840 106 D CB 1.063 41.771 40.800 -0.152 0.000 1.060 106 D HN 0.258 nan 8.370 nan 0.000 0.502 107 Y N 0.536 120.781 120.300 -0.091 0.000 2.425 107 Y HA 0.283 4.832 4.550 -0.001 0.000 0.344 107 Y C 0.222 176.048 175.900 -0.122 0.000 0.969 107 Y CA -1.136 56.922 58.100 -0.070 0.000 1.052 107 Y CB 1.552 39.992 38.460 -0.032 0.000 1.215 107 Y HN 0.066 nan 8.280 nan 0.000 0.451 108 D N 2.873 123.313 120.400 0.067 0.000 2.198 108 D HA 0.320 4.959 4.640 -0.001 0.000 0.245 108 D C -1.045 175.237 176.300 -0.031 0.000 1.079 108 D CA -0.229 53.751 54.000 -0.034 0.000 0.854 108 D CB 1.886 42.685 40.800 -0.001 0.000 1.148 108 D HN 0.496 nan 8.370 nan 0.000 0.456 109 L N 3.868 125.013 121.223 -0.130 0.000 2.318 109 L HA 0.239 4.578 4.340 -0.001 0.000 0.277 109 L C 0.728 177.490 176.870 -0.180 0.000 1.008 109 L CA -0.356 54.417 54.840 -0.110 0.000 0.846 109 L CB 0.658 42.648 42.059 -0.114 0.000 1.220 109 L HN 0.488 nan 8.230 nan 0.000 0.423 110 H N 1.635 120.684 119.070 -0.036 0.000 2.506 110 H HA 0.195 4.750 4.556 -0.001 0.000 0.289 110 H C -0.044 175.258 175.328 -0.044 0.000 1.009 110 H CA 0.243 56.274 56.048 -0.029 0.000 1.303 110 H CB 0.721 30.472 29.762 -0.017 0.000 1.453 110 H HN 0.430 nan 8.280 nan 0.000 0.526 111 T N 2.447 117.035 114.554 0.058 0.000 2.744 111 T HA 0.092 4.442 4.350 -0.001 0.000 0.291 111 T C 0.298 174.953 174.700 -0.076 0.000 0.957 111 T CA -0.420 61.675 62.100 -0.008 0.000 1.002 111 T CB 2.150 71.007 68.868 -0.017 0.000 0.919 111 T HN 0.238 nan 8.240 nan 0.000 0.468 112 Q N 3.068 122.826 119.800 -0.071 0.000 2.286 112 Q HA 0.141 4.481 4.340 -0.001 0.000 0.290 112 Q C -0.819 175.108 176.000 -0.121 0.000 1.049 112 Q CA -0.106 55.632 55.803 -0.109 0.000 0.923 112 Q CB 0.450 29.157 28.738 -0.052 0.000 1.183 112 Q HN 0.438 nan 8.270 nan 0.000 0.383 113 V N 5.355 125.144 119.914 -0.208 0.000 2.406 113 V HA 0.197 4.316 4.120 -0.001 0.000 0.272 113 V C -0.186 175.924 176.094 0.027 0.000 1.043 113 V CA -0.594 61.636 62.300 -0.117 0.000 0.915 113 V CB 1.423 33.131 31.823 -0.192 0.000 0.988 113 V HN 0.593 nan 8.190 nan 0.000 0.466 114 V N 6.329 126.268 119.914 0.042 0.000 2.333 114 V HA 0.285 4.404 4.120 -0.001 0.000 0.274 114 V C 0.053 176.201 176.094 0.090 0.000 1.028 114 V CA -0.453 61.890 62.300 0.072 0.000 0.851 114 V CB 1.590 33.436 31.823 0.040 0.000 1.000 114 V HN 0.620 nan 8.190 nan 0.000 0.456 115 V N 5.687 125.687 119.914 0.143 0.000 2.348 115 V HA 0.344 4.463 4.120 -0.001 0.000 0.270 115 V C 0.395 176.535 176.094 0.078 0.000 1.037 115 V CA -0.302 62.066 62.300 0.113 0.000 0.872 115 V CB 1.284 33.213 31.823 0.176 0.000 1.002 115 V HN 1.043 nan 8.190 nan 0.000 0.464 116 D N 3.610 124.029 120.400 0.031 0.000 2.650 116 D HA 0.124 4.763 4.640 -0.001 0.000 0.265 116 D C -0.271 176.022 176.300 -0.011 0.000 1.339 116 D CA -0.133 53.881 54.000 0.022 0.000 0.816 116 D CB 1.230 42.043 40.800 0.023 0.000 1.091 116 D HN 0.319 nan 8.370 nan 0.000 0.483 117 V N -0.211 119.678 119.914 -0.042 0.000 2.656 117 V HA 0.522 4.641 4.120 -0.001 0.000 0.307 117 V C -0.414 175.596 176.094 -0.139 0.000 1.051 117 V CA -0.421 61.836 62.300 -0.071 0.000 0.893 117 V CB 2.026 33.817 31.823 -0.055 0.000 0.999 117 V HN 0.158 nan 8.190 nan 0.000 0.426 118 S N 4.936 120.501 115.700 -0.226 0.000 2.585 118 S HA 0.479 4.949 4.470 -0.001 0.000 0.273 118 S C -0.616 173.733 174.600 -0.417 0.000 1.339 118 S CA 0.206 58.105 58.200 -0.501 0.000 1.028 118 S CB 0.063 62.704 63.200 -0.932 0.000 0.906 118 S HN 1.027 nan 8.310 nan 0.000 0.528 119 Y N -1.812 118.432 120.300 -0.094 0.000 3.929 119 Y HA -0.164 4.385 4.550 -0.002 0.000 0.225 119 Y C -0.299 175.511 175.900 -0.150 0.000 1.200 119 Y CA -0.392 57.642 58.100 -0.109 0.000 1.791 119 Y CB -2.410 36.015 38.460 -0.057 0.000 1.561 119 Y HN 0.414 nan 8.280 nan 0.000 0.657 120 L N 1.072 122.208 121.223 -0.146 0.000 2.276 120 L HA 0.647 4.986 4.340 -0.001 0.000 0.286 120 L C 0.320 177.007 176.870 -0.304 0.000 1.061 120 L CA 0.239 54.957 54.840 -0.204 0.000 0.807 120 L CB 1.320 43.236 42.059 -0.239 0.000 1.177 120 L HN 0.159 nan 8.230 nan 0.000 0.429 121 T N 6.703 121.114 114.554 -0.240 0.000 2.786 121 T HA 0.572 4.921 4.350 -0.001 0.000 0.283 121 T C -0.273 174.265 174.700 -0.269 0.000 0.992 121 T CA -0.111 61.835 62.100 -0.256 0.000 0.954 121 T CB 0.506 69.287 68.868 -0.144 0.000 0.934 121 T HN 0.380 nan 8.240 nan 0.000 0.440 122 I N 3.262 123.632 120.570 -0.333 0.000 2.382 122 I HA 0.671 4.840 4.170 -0.001 0.000 0.285 122 I C 0.021 176.074 176.117 -0.108 0.000 1.007 122 I CA -0.726 60.406 61.300 -0.280 0.000 1.142 122 I CB 1.267 39.036 38.000 -0.385 0.000 1.289 122 I HN 0.640 nan 8.210 nan 0.000 0.453 123 A N 4.466 127.211 122.820 -0.124 0.000 2.454 123 A HA 0.957 5.277 4.320 -0.001 0.000 0.302 123 A C -0.272 177.265 177.584 -0.078 0.000 1.079 123 A CA -0.447 51.571 52.037 -0.033 0.000 0.731 123 A CB 1.754 20.692 19.000 -0.104 0.000 1.299 123 A HN 0.736 nan 8.150 nan 0.000 0.413 124 G N -1.012 107.809 108.800 0.035 0.000 3.262 124 G HA2 0.579 4.539 3.960 -0.001 0.000 0.229 124 G HA3 0.579 4.539 3.960 -0.001 0.000 0.229 124 G C -0.762 174.085 174.900 -0.088 0.000 1.280 124 G CA -0.337 44.808 45.100 0.075 0.000 0.951 124 G HN 0.468 nan 8.290 nan 0.000 0.589 125 F N 0.247 120.274 119.950 0.128 0.000 2.688 125 F HA 0.546 5.072 4.527 -0.001 0.000 0.310 125 F C 1.045 176.916 175.800 0.118 0.000 1.098 125 F CA -0.042 58.021 58.000 0.105 0.000 1.228 125 F CB 1.322 40.373 39.000 0.084 0.000 1.042 125 F HN 0.714 nan 8.300 nan 0.000 0.557 126 G N -0.813 108.161 108.800 0.291 0.000 2.519 126 G HA2 0.195 4.155 3.960 -0.001 0.000 0.292 126 G HA3 0.195 4.155 3.960 -0.001 0.000 0.292 126 G C -0.221 174.814 174.900 0.224 0.000 1.507 126 G CA -0.581 44.669 45.100 0.249 0.000 0.806 126 G HN 0.143 nan 8.290 nan 0.000 0.523 127 H N -0.222 118.908 119.070 0.100 0.000 2.544 127 H HA 0.145 4.701 4.556 -0.001 0.000 0.269 127 H C 1.841 177.239 175.328 0.117 0.000 0.970 127 H CA 0.820 56.913 56.048 0.075 0.000 1.219 127 H CB -0.280 29.526 29.762 0.073 0.000 1.421 127 H HN 1.761 nan 8.280 nan 0.000 0.555 128 G N 1.715 110.256 108.800 -0.432 0.000 2.450 128 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.302 128 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.302 128 G C -0.100 174.694 174.900 -0.176 0.000 0.957 128 G CA 0.610 45.528 45.100 -0.303 0.000 1.005 128 G HN 0.596 nan 8.290 nan 0.000 0.514 129 F N -0.451 119.341 119.950 -0.263 0.000 2.496 129 F HA 0.594 5.121 4.527 -0.001 0.000 0.344 129 F C 0.198 176.046 175.800 0.079 0.000 1.155 129 F CA -0.316 57.692 58.000 0.014 0.000 1.302 129 F CB 0.451 39.538 39.000 0.146 0.000 1.159 129 F HN 0.204 nan 8.300 nan 0.000 0.595 130 F N 4.502 123.700 119.950 -1.252 0.000 2.622 130 F HA 0.249 4.775 4.527 -0.001 0.000 0.318 130 F C -1.048 174.095 175.800 -1.095 0.000 1.135 130 F CA -0.799 56.719 58.000 -0.803 0.000 1.015 130 F CB 1.196 39.919 39.000 -0.461 0.000 1.275 130 F HN 0.314 nan 8.300 nan 0.000 0.457 131 S N 5.928 121.003 115.700 -1.043 0.000 2.686 131 S HA 0.222 4.691 4.470 -0.001 0.000 0.324 131 S C 1.270 175.513 174.600 -0.594 0.000 1.172 131 S CA -0.160 57.700 58.200 -0.565 0.000 1.127 131 S CB -0.079 62.986 63.200 -0.225 0.000 1.338 131 S HN 0.866 nan 8.310 nan 0.000 0.547 132 R N 2.308 122.536 120.500 -0.452 0.000 2.148 132 R HA -0.046 4.293 4.340 -0.001 0.000 0.227 132 R C 2.541 178.690 176.300 -0.250 0.000 1.103 132 R CA 1.199 57.008 56.100 -0.485 0.000 0.983 132 R CB -0.381 29.142 30.300 -1.294 0.000 0.874 132 R HN 0.641 nan 8.270 nan 0.000 0.451 133 S N 0.994 116.721 115.700 0.045 0.000 2.353 133 S HA -0.129 4.340 4.470 -0.001 0.000 0.222 133 S C 1.889 176.679 174.600 0.318 0.000 1.035 133 S CA 1.207 59.650 58.200 0.406 0.000 1.025 133 S CB -0.089 63.420 63.200 0.514 0.000 0.902 133 S HN 0.213 nan 8.310 nan 0.000 0.440 134 I N 1.059 121.747 120.570 0.197 0.000 2.315 134 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 134 I C 2.332 178.539 176.117 0.151 0.000 1.117 134 I CA 0.790 62.227 61.300 0.228 0.000 1.404 134 I CB -0.358 37.720 38.000 0.130 0.000 1.071 134 I HN 0.334 nan 8.210 nan 0.000 0.419 135 L N 0.881 122.118 121.223 0.024 0.000 2.012 135 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 135 L C 1.965 178.734 176.870 -0.167 0.000 1.073 135 L CA 2.060 56.783 54.840 -0.196 0.000 0.748 135 L CB -0.784 41.255 42.059 -0.032 0.000 0.891 135 L HN 0.168 nan 8.230 nan 0.000 0.431 136 D N -0.287 120.102 120.400 -0.018 0.000 2.263 136 D HA -0.128 4.512 4.640 -0.001 0.000 0.208 136 D C 1.018 177.325 176.300 0.012 0.000 0.971 136 D CA 0.941 54.956 54.000 0.025 0.000 0.867 136 D CB -0.090 40.804 40.800 0.157 0.000 0.929 136 D HN 0.517 nan 8.370 nan 0.000 0.492 137 N N -0.245 118.482 118.700 0.046 0.000 2.234 137 N HA 0.090 4.829 4.740 -0.001 0.000 0.227 137 N C -0.390 175.130 175.510 0.018 0.000 1.151 137 N CA 0.026 53.084 53.050 0.014 0.000 0.865 137 N CB 1.255 39.752 38.487 0.016 0.000 1.066 137 N HN -0.103 nan 8.380 nan 0.000 0.515 138 S N 0.112 115.788 115.700 -0.041 0.000 2.745 138 S HA 0.306 4.776 4.470 -0.001 0.000 0.306 138 S C -0.439 174.045 174.600 -0.193 0.000 1.137 138 S CA -0.703 57.462 58.200 -0.059 0.000 0.900 138 S CB 1.999 65.200 63.200 0.002 0.000 1.176 138 S HN 0.102 nan 8.310 nan 0.000 0.520 139 N N 1.705 120.309 118.700 -0.160 0.000 2.589 139 N HA 0.352 5.091 4.740 -0.001 0.000 0.232 139 N C -2.263 173.012 175.510 -0.392 0.000 1.015 139 N CA -1.966 50.972 53.050 -0.187 0.000 0.931 139 N CB 0.972 39.431 38.487 -0.047 0.000 1.150 139 N HN 0.120 nan 8.380 nan 0.000 0.512 140 P HA -0.054 nan 4.420 nan 0.000 0.226 140 P C -0.264 176.882 177.300 -0.258 0.000 1.146 140 P CA 0.943 63.551 63.100 -0.820 0.000 0.773 140 P CB 0.039 31.440 31.700 -0.499 0.000 0.772 141 T N 0.230 114.733 114.554 -0.084 0.000 2.778 141 T HA 0.225 4.574 4.350 -0.001 0.000 0.282 141 T C 1.511 176.320 174.700 0.182 0.000 0.983 141 T CA 1.213 63.343 62.100 0.050 0.000 1.193 141 T CB -0.438 68.453 68.868 0.038 0.000 0.938 141 T HN 0.395 nan 8.240 nan 0.000 0.523 142 G N 2.732 111.627 108.800 0.158 0.000 2.184 142 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.264 142 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.264 142 G C 0.066 175.112 174.900 0.243 0.000 0.975 142 G CA -0.430 44.769 45.100 0.166 0.000 0.642 142 G HN 0.684 nan 8.290 nan 0.000 0.536 143 W N 1.403 122.711 121.300 0.013 0.000 2.264 143 W HA 0.513 5.172 4.660 -0.001 0.000 0.331 143 W C 1.576 178.101 176.519 0.011 0.000 1.364 143 W CA 0.330 57.689 57.345 0.023 0.000 1.253 143 W CB 0.375 29.861 29.460 0.043 0.000 1.215 143 W HN 0.296 nan 8.180 nan 0.000 0.561 144 Q N 1.788 121.656 119.800 0.114 0.000 2.432 144 Q HA 0.034 4.374 4.340 -0.001 0.000 0.205 144 Q C -0.058 175.968 176.000 0.044 0.000 0.945 144 Q CA 0.717 56.549 55.803 0.049 0.000 0.924 144 Q CB 0.127 28.856 28.738 -0.014 0.000 1.016 144 Q HN 0.374 nan 8.270 nan 0.000 0.503 145 N N -0.165 118.602 118.700 0.112 0.000 2.324 145 N HA 0.272 5.011 4.740 -0.001 0.000 0.285 145 N C -0.731 174.864 175.510 0.141 0.000 1.076 145 N CA -0.197 52.873 53.050 0.034 0.000 0.864 145 N CB 1.909 40.400 38.487 0.008 0.000 1.632 145 N HN -0.027 nan 8.380 nan 0.000 0.478 146 L N 0.608 121.747 121.223 -0.140 0.000 3.086 146 L HA 0.315 4.655 4.340 -0.001 0.000 0.274 146 L C -0.020 176.513 176.870 -0.561 0.000 1.184 146 L CA 0.241 55.018 54.840 -0.104 0.000 1.002 146 L CB 0.469 42.507 42.059 -0.036 0.000 1.383 146 L HN 0.347 nan 8.230 nan 0.000 0.582 147 Q N -0.616 118.553 119.800 -1.051 0.000 2.482 147 Q HA 0.393 4.733 4.340 -0.001 0.000 0.286 147 Q C -2.649 172.654 176.000 -1.161 0.000 1.007 147 Q CA -1.793 53.393 55.803 -1.028 0.000 0.801 147 Q CB 2.761 31.231 28.738 -0.447 0.000 1.455 147 Q HN -0.231 nan 8.270 nan 0.000 0.398 148 P HA 0.056 nan 4.420 nan 0.000 0.268 148 P C -0.620 176.135 177.300 -0.908 0.000 1.208 148 P CA 0.338 62.989 63.100 -0.749 0.000 0.777 148 P CB 0.595 31.948 31.700 -0.578 0.000 0.875 149 G N 0.153 108.663 108.800 -0.484 0.000 3.212 149 G HA2 0.665 4.624 3.960 -0.001 0.000 0.188 149 G HA3 0.665 4.624 3.960 -0.001 0.000 0.188 149 G C -0.373 174.471 174.900 -0.093 0.000 1.254 149 G CA -0.020 44.904 45.100 -0.294 0.000 0.957 149 G HN 0.690 nan 8.290 nan 0.000 0.596 150 A N -1.112 121.694 122.820 -0.024 0.000 5.823 150 A HA -0.095 4.224 4.320 -0.001 0.000 0.273 150 A C 0.904 178.598 177.584 0.185 0.000 2.094 150 A CA 0.957 53.041 52.037 0.079 0.000 0.713 150 A CB -1.780 17.269 19.000 0.082 0.000 1.132 150 A HN 1.822 nan 8.150 nan 0.000 0.363 151 S N 0.992 116.865 115.700 0.288 0.000 3.530 151 S HA 0.400 4.869 4.470 -0.001 0.000 0.279 151 S C -0.051 174.810 174.600 0.435 0.000 1.280 151 S CA 0.570 59.008 58.200 0.398 0.000 0.946 151 S CB -0.385 63.049 63.200 0.390 0.000 1.501 151 S HN 0.965 nan 8.310 nan 0.000 0.498 152 H N 3.167 122.388 119.070 0.252 0.000 2.782 152 H HA 0.404 4.959 4.556 -0.001 0.000 0.285 152 H C -0.507 174.978 175.328 0.262 0.000 1.093 152 H CA -0.716 55.441 56.048 0.182 0.000 1.410 152 H CB -0.143 29.636 29.762 0.028 0.000 1.439 152 H HN 0.448 nan 8.280 nan 0.000 0.469 153 I N 6.635 127.305 120.570 0.166 0.000 2.339 153 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 153 I C 0.023 176.082 176.117 -0.096 0.000 0.994 153 I CA -0.701 60.645 61.300 0.076 0.000 1.191 153 I CB 0.919 39.066 38.000 0.245 0.000 1.343 153 I HN 0.466 nan 8.210 nan 0.000 0.458 154 R N 5.875 126.238 120.500 -0.229 0.000 2.207 154 R HA 0.388 4.727 4.340 -0.001 0.000 0.334 154 R C -0.830 175.408 176.300 -0.103 0.000 1.013 154 R CA -0.730 55.257 56.100 -0.188 0.000 0.858 154 R CB 1.361 31.512 30.300 -0.249 0.000 1.094 154 R HN 0.335 nan 8.270 nan 0.000 0.457 155 V N 6.239 126.133 119.914 -0.034 0.000 2.415 155 V HA 0.068 4.187 4.120 -0.001 0.000 0.267 155 V C 0.741 176.793 176.094 -0.070 0.000 1.042 155 V CA 0.202 62.484 62.300 -0.030 0.000 1.000 155 V CB 0.259 32.112 31.823 0.051 0.000 1.015 155 V HN 0.657 nan 8.190 nan 0.000 0.478 156 L N 5.427 126.556 121.223 -0.157 0.000 3.096 156 L HA 0.250 4.589 4.340 -0.001 0.000 0.272 156 L C 0.893 177.700 176.870 -0.106 0.000 1.311 156 L CA -0.311 54.416 54.840 -0.189 0.000 0.943 156 L CB 0.459 42.233 42.059 -0.475 0.000 1.348 156 L HN 0.741 nan 8.230 nan 0.000 0.562 157 T N -3.048 111.484 114.554 -0.037 0.000 2.898 157 T HA 0.370 4.720 4.350 -0.001 0.000 0.301 157 T C 0.535 175.256 174.700 0.036 0.000 1.049 157 T CA -0.450 61.652 62.100 0.004 0.000 1.095 157 T CB 1.534 70.404 68.868 0.004 0.000 0.976 157 T HN 0.129 nan 8.240 nan 0.000 0.539 158 S N 3.150 118.876 115.700 0.044 0.000 2.616 158 S HA 0.320 4.789 4.470 -0.001 0.000 0.277 158 S C -1.444 173.181 174.600 0.042 0.000 1.234 158 S CA -1.239 56.990 58.200 0.049 0.000 1.028 158 S CB 1.223 64.451 63.200 0.047 0.000 0.988 158 S HN 0.565 nan 8.310 nan 0.000 0.522 159 P HA -0.179 nan 4.420 nan 0.000 0.218 159 P C 1.484 178.804 177.300 0.034 0.000 1.154 159 P CA 1.491 64.617 63.100 0.043 0.000 0.872 159 P CB -0.073 31.652 31.700 0.042 0.000 0.790 160 S N -1.810 113.907 115.700 0.029 0.000 2.547 160 S HA 0.116 4.585 4.470 -0.001 0.000 0.235 160 S C 1.084 175.695 174.600 0.019 0.000 0.980 160 S CA 0.633 58.846 58.200 0.022 0.000 0.941 160 S CB -0.561 62.651 63.200 0.019 0.000 0.763 160 S HN 0.143 nan 8.310 nan 0.000 0.532 161 A N 1.014 123.846 122.820 0.020 0.000 3.422 161 A HA 0.628 4.947 4.320 -0.001 0.000 0.271 161 A C -2.132 175.462 177.584 0.017 0.000 1.104 161 A CA -0.997 51.048 52.037 0.014 0.000 0.899 161 A CB 0.526 19.530 19.000 0.006 0.000 1.309 161 A HN 0.157 nan 8.150 nan 0.000 0.580 162 P HA -0.204 nan 4.420 nan 0.000 0.214 162 P C 0.208 177.532 177.300 0.040 0.000 1.169 162 P CA 1.401 64.526 63.100 0.040 0.000 0.908 162 P CB 0.044 31.770 31.700 0.043 0.000 0.791 163 Q N -0.793 119.028 119.800 0.034 0.000 2.274 163 Q HA 0.231 4.570 4.340 -0.001 0.000 0.280 163 Q C 1.323 177.322 176.000 -0.002 0.000 1.047 163 Q CA 0.408 56.238 55.803 0.045 0.000 0.907 163 Q CB 0.017 28.788 28.738 0.055 0.000 1.171 163 Q HN 0.105 nan 8.270 nan 0.000 0.381 164 A N 3.283 126.105 122.820 0.004 0.000 1.902 164 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 164 A C -0.010 177.293 177.584 -0.469 0.000 1.181 164 A CA 1.083 53.008 52.037 -0.186 0.000 0.623 164 A CB 0.093 19.074 19.000 -0.032 0.000 0.818 164 A HN 0.622 nan 8.150 nan 0.000 0.443 165 F N -1.546 118.456 119.950 0.085 0.000 2.518 165 F HA 0.583 5.109 4.527 -0.001 0.000 0.323 165 F C -0.610 175.244 175.800 0.089 0.000 1.129 165 F CA -0.909 57.156 58.000 0.108 0.000 0.920 165 F CB 2.073 41.155 39.000 0.136 0.000 1.160 165 F HN 0.011 nan 8.300 nan 0.000 0.440 166 L N 5.136 126.504 121.223 0.240 0.000 2.372 166 L HA 0.659 4.999 4.340 -0.001 0.000 0.273 166 L C -1.289 175.705 176.870 0.207 0.000 0.989 166 L CA -0.623 54.323 54.840 0.177 0.000 0.841 166 L CB 1.414 43.531 42.059 0.097 0.000 1.225 166 L HN 0.348 nan 8.230 nan 0.000 0.414 167 V N 6.042 126.100 119.914 0.241 0.000 2.364 167 V HA 0.624 4.744 4.120 -0.001 0.000 0.272 167 V C -0.171 176.034 176.094 0.186 0.000 1.036 167 V CA -0.421 62.033 62.300 0.257 0.000 0.880 167 V CB 0.757 32.817 31.823 0.394 0.000 0.991 167 V HN 0.851 nan 8.190 nan 0.000 0.460 168 K N 4.351 124.833 120.400 0.137 0.000 2.598 168 K HA 0.794 5.113 4.320 -0.001 0.000 0.271 168 K C -1.241 175.399 176.600 0.066 0.000 0.947 168 K CA -1.155 55.187 56.287 0.092 0.000 0.854 168 K CB 2.482 35.022 32.500 0.067 0.000 1.401 168 K HN 0.492 nan 8.250 nan 0.000 0.415 169 R N 1.193 121.721 120.500 0.047 0.000 2.594 169 R HA 0.609 4.949 4.340 -0.001 0.000 0.265 169 R C -1.532 174.779 176.300 0.018 0.000 1.070 169 R CA -0.453 55.666 56.100 0.031 0.000 0.909 169 R CB 2.348 32.664 30.300 0.027 0.000 1.243 169 R HN 0.913 nan 8.270 nan 0.000 0.455 170 A N 1.662 124.490 122.820 0.014 0.000 2.242 170 A HA 0.864 5.184 4.320 -0.001 0.000 0.304 170 A C 0.257 177.845 177.584 0.006 0.000 1.100 170 A CA 0.127 52.169 52.037 0.009 0.000 0.860 170 A CB 0.468 19.473 19.000 0.009 0.000 1.168 170 A HN 1.250 nan 8.150 nan 0.000 0.503 171 G N -0.391 108.411 108.800 0.004 0.000 2.782 171 G HA2 0.012 3.972 3.960 -0.001 0.000 0.228 171 G HA3 0.012 3.972 3.960 -0.001 0.000 0.228 171 G C -0.987 173.914 174.900 0.001 0.000 1.372 171 G CA -0.024 45.078 45.100 0.003 0.000 0.862 171 G HN 0.885 nan 8.290 nan 0.000 0.547 172 D N 0.643 121.044 120.400 0.002 0.000 2.198 172 D HA 0.615 5.254 4.640 -0.001 0.000 0.247 172 D C -1.788 174.513 176.300 0.003 0.000 1.010 172 D CA -0.732 53.269 54.000 0.000 0.000 0.880 172 D CB 1.108 41.908 40.800 0.001 0.000 1.209 172 D HN 0.289 nan 8.370 nan 0.000 0.451 173 P HA 0.214 nan 4.420 nan 0.000 0.271 173 P C 0.006 177.301 177.300 -0.009 0.000 1.216 173 P CA -0.116 62.983 63.100 -0.000 0.000 0.771 173 P CB 0.795 32.497 31.700 0.004 0.000 0.864 174 R N 1.421 121.913 120.500 -0.012 0.000 2.679 174 R HA 0.273 4.612 4.340 -0.001 0.000 0.269 174 R C 0.166 176.460 176.300 -0.009 0.000 1.076 174 R CA -0.720 55.368 56.100 -0.020 0.000 1.160 174 R CB 0.142 30.418 30.300 -0.041 0.000 1.054 174 R HN 0.425 nan 8.270 nan 0.000 0.507 175 L N 0.913 122.149 121.223 0.021 0.000 2.453 175 L HA 0.074 4.413 4.340 -0.001 0.000 0.272 175 L C 0.545 177.539 176.870 0.207 0.000 1.182 175 L CA 0.585 55.484 54.840 0.098 0.000 0.858 175 L CB 0.934 43.148 42.059 0.259 0.000 1.120 175 L HN 0.561 nan 8.230 nan 0.000 0.474 176 S N 0.921 116.671 115.700 0.082 0.000 2.595 176 S HA 0.648 5.117 4.470 -0.001 0.000 0.281 176 S C 0.466 175.071 174.600 0.008 0.000 1.117 176 S CA 0.093 58.386 58.200 0.154 0.000 0.873 176 S CB 1.724 64.964 63.200 0.067 0.000 1.108 176 S HN 0.981 nan 8.310 nan 0.000 0.477 177 G N 2.115 111.045 108.800 0.216 0.000 2.187 177 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.261 177 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.261 177 G C 0.074 174.933 174.900 -0.068 0.000 1.000 177 G CA 0.619 45.830 45.100 0.186 0.000 0.718 177 G HN 0.754 nan 8.290 nan 0.000 0.519 178 I N 0.229 120.500 120.570 -0.498 0.000 2.588 178 I HA 0.337 4.507 4.170 -0.001 0.000 0.283 178 I C 0.502 176.314 176.117 -0.508 0.000 1.119 178 I CA -0.303 60.563 61.300 -0.723 0.000 1.419 178 I CB 1.284 38.531 38.000 -1.255 0.000 1.394 178 I HN -0.105 nan 8.210 nan 0.000 0.562 179 V N 7.237 126.907 119.914 -0.407 0.000 2.531 179 V HA 0.387 4.506 4.120 -0.001 0.000 0.301 179 V C -0.726 175.148 176.094 -0.367 0.000 1.034 179 V CA -0.574 61.585 62.300 -0.235 0.000 0.865 179 V CB 1.609 33.373 31.823 -0.098 0.000 0.995 179 V HN 0.353 nan 8.190 nan 0.000 0.424 180 F N 5.150 125.031 119.950 -0.114 0.000 2.427 180 F HA 0.789 5.315 4.527 -0.001 0.000 0.348 180 F C 0.389 176.124 175.800 -0.108 0.000 1.125 180 F CA -0.480 57.480 58.000 -0.066 0.000 0.989 180 F CB 1.529 40.476 39.000 -0.089 0.000 1.165 180 F HN 0.550 nan 8.300 nan 0.000 0.442 181 R N 1.571 122.157 120.500 0.143 0.000 2.710 181 R HA 0.412 4.751 4.340 -0.001 0.000 0.270 181 R C -1.306 175.057 176.300 0.105 0.000 1.021 181 R CA -0.867 55.244 56.100 0.018 0.000 0.889 181 R CB 1.503 31.761 30.300 -0.070 0.000 1.243 181 R HN 0.518 nan 8.270 nan 0.000 0.464 182 D N 0.961 121.370 120.400 0.015 0.000 2.701 182 D HA -0.208 4.432 4.640 -0.001 0.000 0.235 182 D C -0.604 175.823 176.300 0.212 0.000 1.155 182 D CA 1.934 55.981 54.000 0.079 0.000 0.649 182 D CB -1.199 39.631 40.800 0.050 0.000 1.050 182 D HN 0.446 nan 8.370 nan 0.000 0.425 183 F N -2.158 117.799 119.950 0.012 0.000 2.692 183 F HA 0.630 5.157 4.527 -0.001 0.000 0.320 183 F C -0.860 174.939 175.800 -0.002 0.000 1.123 183 F CA -1.478 56.544 58.000 0.038 0.000 0.961 183 F CB 1.498 40.520 39.000 0.036 0.000 1.383 183 F HN 0.010 nan 8.300 nan 0.000 0.483 184 C N 2.954 122.429 119.300 0.291 0.000 2.379 184 C HA 0.799 5.259 4.460 -0.001 0.000 0.323 184 C C -0.838 174.280 174.990 0.213 0.000 1.262 184 C CA -0.701 58.397 59.018 0.134 0.000 1.581 184 C CB 0.098 27.958 27.740 0.200 0.000 2.221 184 C HN 0.801 nan 8.230 nan 0.000 0.497 185 L N 5.529 126.764 121.223 0.020 0.000 2.294 185 L HA 0.438 4.778 4.340 -0.001 0.000 0.283 185 L C -0.768 176.222 176.870 0.200 0.000 1.015 185 L CA 0.009 54.932 54.840 0.139 0.000 0.831 185 L CB 1.255 43.365 42.059 0.085 0.000 1.217 185 L HN 0.697 nan 8.230 nan 0.000 0.420 186 D N 2.173 122.697 120.400 0.207 0.000 2.492 186 D HA 0.315 4.954 4.640 -0.001 0.000 0.248 186 D C 0.891 177.275 176.300 0.141 0.000 1.101 186 D CA -0.466 53.655 54.000 0.201 0.000 0.840 186 D CB 2.208 43.182 40.800 0.290 0.000 1.209 186 D HN 0.499 nan 8.370 nan 0.000 0.524 187 G N 2.102 110.994 108.800 0.154 0.000 2.956 187 G HA2 0.114 4.073 3.960 -0.001 0.000 0.207 187 G HA3 0.114 4.073 3.960 -0.001 0.000 0.207 187 G C 1.278 176.209 174.900 0.052 0.000 1.162 187 G CA 0.529 45.690 45.100 0.100 0.000 0.796 187 G HN 0.656 nan 8.290 nan 0.000 0.527 188 V N -1.161 118.788 119.914 0.059 0.000 0.497 188 V HA -0.243 3.876 4.120 -0.001 0.000 0.092 188 V C 1.320 177.451 176.094 0.062 0.000 2.331 188 V CA 2.209 64.526 62.300 0.029 0.000 3.613 188 V CB -1.626 30.202 31.823 0.009 0.000 0.899 188 V HN 1.386 nan 8.190 nan 0.000 0.942 189 G N -2.260 106.571 108.800 0.051 0.000 2.576 189 G HA2 0.611 4.571 3.960 -0.001 0.000 0.290 189 G HA3 0.611 4.571 3.960 -0.001 0.000 0.290 189 G C -1.798 172.980 174.900 -0.203 0.000 1.442 189 G CA -0.545 44.582 45.100 0.045 0.000 0.792 189 G HN 0.182 nan 8.290 nan 0.000 0.491 190 F N 0.561 120.528 119.950 0.028 0.000 2.422 190 F HA 0.759 5.285 4.527 -0.001 0.000 0.333 190 F C 0.708 176.518 175.800 0.016 0.000 1.095 190 F CA -0.676 57.287 58.000 -0.061 0.000 1.038 190 F CB 2.534 41.402 39.000 -0.221 0.000 1.156 190 F HN 0.265 nan 8.300 nan 0.000 0.483 191 T N 4.496 119.212 114.554 0.270 0.000 2.921 191 T HA 0.302 4.651 4.350 -0.001 0.000 0.297 191 T C -1.957 172.815 174.700 0.120 0.000 1.013 191 T CA -0.963 61.231 62.100 0.157 0.000 0.990 191 T CB 2.245 71.190 68.868 0.129 0.000 1.023 191 T HN 0.223 nan 8.240 nan 0.000 0.447 192 P HA 0.081 nan 4.420 nan 0.000 0.214 192 P C 0.855 178.184 177.300 0.049 0.000 1.162 192 P CA 0.540 63.669 63.100 0.047 0.000 0.874 192 P CB -0.044 31.667 31.700 0.018 0.000 0.784 193 G N 0.369 109.192 108.800 0.039 0.000 2.432 193 G HA2 0.123 4.083 3.960 -0.001 0.000 0.257 193 G HA3 0.123 4.083 3.960 -0.001 0.000 0.257 193 G C 0.774 175.726 174.900 0.087 0.000 1.238 193 G CA -0.350 44.772 45.100 0.037 0.000 0.838 193 G HN 0.236 nan 8.290 nan 0.000 0.547 194 K N 0.423 120.872 120.400 0.082 0.000 2.362 194 K HA 0.004 4.324 4.320 -0.001 0.000 0.200 194 K C 0.412 177.125 176.600 0.188 0.000 1.046 194 K CA 0.826 57.199 56.287 0.143 0.000 0.952 194 K CB 0.191 32.754 32.500 0.104 0.000 0.753 194 K HN 0.306 nan 8.250 nan 0.000 0.466 195 N N 1.230 119.989 118.700 0.098 0.000 2.338 195 N HA 0.011 4.751 4.740 -0.001 0.000 0.251 195 N C 0.454 176.001 175.510 0.062 0.000 1.199 195 N CA 0.303 53.416 53.050 0.106 0.000 0.879 195 N CB 1.328 39.801 38.487 -0.023 0.000 1.159 195 N HN 0.352 nan 8.380 nan 0.000 0.514 196 S N -0.467 115.215 115.700 -0.030 0.000 2.461 196 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 196 S C 0.479 175.041 174.600 -0.063 0.000 1.005 196 S CA 0.159 58.346 58.200 -0.022 0.000 0.942 196 S CB -0.396 62.803 63.200 -0.002 0.000 0.776 196 S HN 0.323 nan 8.310 nan 0.000 0.514 197 Y N 0.794 120.432 120.300 -1.103 0.000 3.929 197 Y HA -0.208 4.341 4.550 -0.001 0.000 0.225 197 Y C -0.026 175.332 175.900 -0.904 0.000 1.200 197 Y CA 0.824 57.889 58.100 -1.725 0.000 1.791 197 Y CB -2.569 35.465 38.460 -0.710 0.000 1.561 197 Y HN 0.566 nan 8.280 nan 0.000 0.657 198 H N 0.203 118.993 119.070 -0.466 0.000 2.771 198 H HA 0.609 5.164 4.556 -0.001 0.000 0.361 198 H C 0.477 175.925 175.328 0.199 0.000 1.108 198 H CA -0.702 55.322 56.048 -0.039 0.000 1.201 198 H CB 1.224 30.970 29.762 -0.028 0.000 1.681 198 H HN 0.160 nan 8.280 nan 0.000 0.534 199 N N 0.420 119.283 118.700 0.272 0.000 1.903 199 N HA 0.051 4.790 4.740 -0.001 0.000 0.220 199 N C 1.014 176.629 175.510 0.175 0.000 1.427 199 N CA 0.321 53.519 53.050 0.248 0.000 0.697 199 N CB 0.013 38.670 38.487 0.283 0.000 1.097 199 N HN 0.829 nan 8.380 nan 0.000 0.564 200 G N 0.515 109.412 108.800 0.162 0.000 2.186 200 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.266 200 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.266 200 G C -0.367 174.623 174.900 0.151 0.000 0.982 200 G CA 1.107 46.298 45.100 0.150 0.000 0.670 200 G HN 0.595 nan 8.290 nan 0.000 0.533 201 K N 0.153 120.650 120.400 0.161 0.000 2.110 201 K HA 0.650 4.969 4.320 -0.001 0.000 0.263 201 K C -0.265 176.447 176.600 0.187 0.000 0.975 201 K CA -0.336 56.039 56.287 0.147 0.000 0.895 201 K CB 1.518 34.094 32.500 0.128 0.000 1.060 201 K HN 0.073 nan 8.250 nan 0.000 0.448 202 T N 0.385 115.035 114.554 0.161 0.000 2.876 202 T HA 0.270 4.619 4.350 -0.001 0.000 0.289 202 T C 0.882 175.690 174.700 0.180 0.000 1.014 202 T CA -0.760 61.447 62.100 0.179 0.000 0.986 202 T CB 1.865 70.805 68.868 0.120 0.000 1.021 202 T HN 0.758 nan 8.240 nan 0.000 0.458 203 G N 1.689 110.626 108.800 0.229 0.000 2.499 203 G HA2 0.264 4.224 3.960 -0.001 0.000 0.213 203 G HA3 0.264 4.224 3.960 -0.001 0.000 0.213 203 G C 0.168 175.256 174.900 0.313 0.000 1.230 203 G CA 0.391 45.688 45.100 0.329 0.000 0.813 203 G HN 0.649 nan 8.290 nan 0.000 0.542 204 I N 0.279 120.974 120.570 0.208 0.000 2.466 204 I HA 0.381 4.550 4.170 -0.001 0.000 0.289 204 I C -1.190 174.947 176.117 0.034 0.000 1.026 204 I CA -0.490 60.846 61.300 0.061 0.000 1.078 204 I CB 2.584 40.455 38.000 -0.216 0.000 1.249 204 I HN 0.240 nan 8.210 nan 0.000 0.429 205 E N 6.116 126.361 120.200 0.076 0.000 2.246 205 E HA 0.525 4.875 4.350 -0.001 0.000 0.266 205 E C -1.808 174.860 176.600 0.113 0.000 0.880 205 E CA -0.623 55.816 56.400 0.066 0.000 0.762 205 E CB 2.161 31.887 29.700 0.044 0.000 1.180 205 E HN 0.325 nan 8.360 nan 0.000 0.416 206 V N 4.447 124.426 119.914 0.108 0.000 2.294 206 V HA 0.396 4.515 4.120 -0.001 0.000 0.272 206 V C 0.685 176.816 176.094 0.063 0.000 1.027 206 V CA 0.030 62.416 62.300 0.144 0.000 0.823 206 V CB 0.781 32.711 31.823 0.179 0.000 1.030 206 V HN 0.868 nan 8.190 nan 0.000 0.457 207 A N 3.558 126.415 122.820 0.061 0.000 2.238 207 A HA 0.372 4.691 4.320 -0.001 0.000 0.210 207 A C 1.069 178.658 177.584 0.008 0.000 1.179 207 A CA 0.213 52.266 52.037 0.025 0.000 0.827 207 A CB 0.201 19.217 19.000 0.027 0.000 0.856 207 A HN 0.619 nan 8.150 nan 0.000 0.488 208 S N 0.563 116.268 115.700 0.008 0.000 2.607 208 S HA 0.409 4.879 4.470 -0.001 0.000 0.303 208 S C -1.141 173.416 174.600 -0.072 0.000 1.086 208 S CA -0.782 57.408 58.200 -0.017 0.000 0.995 208 S CB 1.017 64.223 63.200 0.009 0.000 1.084 208 S HN 0.361 nan 8.310 nan 0.000 0.507 209 D N 2.678 123.030 120.400 -0.080 0.000 2.458 209 D HA 0.195 4.834 4.640 -0.001 0.000 0.243 209 D C -0.026 176.163 176.300 -0.186 0.000 1.146 209 D CA 0.493 54.418 54.000 -0.125 0.000 0.877 209 D CB 0.055 40.800 40.800 -0.092 0.000 1.176 209 D HN 0.628 nan 8.370 nan 0.000 0.461 210 N N 0.015 118.519 118.700 -0.325 0.000 2.380 210 N HA 0.570 5.309 4.740 -0.001 0.000 0.290 210 N C -1.592 173.677 175.510 -0.401 0.000 1.236 210 N CA -0.972 51.740 53.050 -0.563 0.000 0.780 210 N CB 2.087 39.682 38.487 -1.487 0.000 1.438 210 N HN 0.072 nan 8.380 nan 0.000 0.491 211 D N -0.968 119.286 120.400 -0.243 0.000 2.896 211 D HA 0.392 5.031 4.640 -0.001 0.000 0.241 211 D C -0.856 175.538 176.300 0.157 0.000 1.188 211 D CA -0.236 53.737 54.000 -0.045 0.000 0.879 211 D CB 1.505 42.306 40.800 0.001 0.000 1.553 211 D HN 0.637 nan 8.370 nan 0.000 0.515 212 S N 1.979 117.763 115.700 0.140 0.000 3.698 212 S HA -0.198 4.271 4.470 -0.001 0.000 0.338 212 S C -0.150 174.672 174.600 0.370 0.000 1.089 212 S CA -0.014 58.306 58.200 0.200 0.000 0.991 212 S CB -1.486 61.810 63.200 0.160 0.000 0.909 212 S HN 0.390 nan 8.310 nan 0.000 0.485 213 F N 1.555 121.554 119.950 0.083 0.000 2.450 213 F HA 0.525 5.051 4.527 -0.001 0.000 0.339 213 F C 0.901 176.818 175.800 0.194 0.000 1.146 213 F CA -0.397 57.680 58.000 0.129 0.000 1.267 213 F CB 0.601 39.681 39.000 0.134 0.000 1.178 213 F HN 0.397 nan 8.300 nan 0.000 0.585 214 H N 3.294 122.482 119.070 0.197 0.000 2.840 214 H HA 0.473 5.029 4.556 -0.001 0.000 0.340 214 H C -1.415 174.002 175.328 0.148 0.000 1.004 214 H CA -0.992 55.138 56.048 0.137 0.000 1.288 214 H CB 0.651 30.457 29.762 0.074 0.000 1.607 214 H HN 0.277 nan 8.280 nan 0.000 0.522 215 I N 5.259 125.914 120.570 0.142 0.000 2.437 215 I HA 0.253 4.423 4.170 -0.001 0.000 0.279 215 I C 0.212 176.285 176.117 -0.073 0.000 1.028 215 I CA -0.182 61.153 61.300 0.057 0.000 1.142 215 I CB 0.853 38.950 38.000 0.161 0.000 1.266 215 I HN 0.558 nan 8.210 nan 0.000 0.461 216 T N 3.302 117.718 114.554 -0.229 0.000 2.896 216 T HA 0.767 5.117 4.350 -0.001 0.000 0.297 216 T C 0.124 174.763 174.700 -0.102 0.000 1.108 216 T CA 0.511 62.511 62.100 -0.166 0.000 1.004 216 T CB 1.894 70.601 68.868 -0.268 0.000 1.159 216 T HN 1.052 nan 8.240 nan 0.000 0.499 220 F N 1.486 121.567 119.950 0.217 0.000 2.482 220 F HA 0.796 5.322 4.527 -0.001 0.000 0.331 220 F C 0.194 176.200 175.800 0.343 0.000 1.115 220 F CA -1.062 57.063 58.000 0.209 0.000 0.955 220 F CB 2.654 41.736 39.000 0.135 0.000 1.136 220 F HN 0.393 nan 8.300 nan 0.000 0.452 221 V N 4.121 124.327 119.914 0.487 0.000 2.891 221 V HA 0.405 4.524 4.120 -0.001 0.000 0.304 221 V C -1.131 175.214 176.094 0.419 0.000 1.171 221 V CA -0.686 61.904 62.300 0.484 0.000 0.943 221 V CB 1.494 33.511 31.823 0.323 0.000 1.037 221 V HN 0.630 nan 8.190 nan 0.000 0.427 222 Y N 4.072 124.491 120.300 0.199 0.000 3.589 222 Y HA -0.199 4.350 4.550 -0.001 0.000 0.218 222 Y C -0.178 175.727 175.900 0.007 0.000 1.234 222 Y CA 0.974 59.029 58.100 -0.074 0.000 1.576 222 Y CB -1.227 37.007 38.460 -0.377 0.000 1.487 222 Y HN 0.487 nan 8.280 nan 0.000 0.616 223 L N -0.112 121.317 121.223 0.343 0.000 2.329 223 L HA 0.276 4.615 4.340 -0.001 0.000 0.279 223 L C 1.628 178.669 176.870 0.285 0.000 1.014 223 L CA -0.536 54.478 54.840 0.290 0.000 0.814 223 L CB 1.652 43.879 42.059 0.280 0.000 1.257 223 L HN 0.144 nan 8.230 nan 0.000 0.424 224 E N 1.287 121.611 120.200 0.207 0.000 2.153 224 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 224 E C -0.170 176.233 176.600 -0.328 0.000 0.988 224 E CA 0.991 57.363 56.400 -0.046 0.000 0.811 224 E CB 0.340 29.991 29.700 -0.081 0.000 0.746 224 E HN 0.452 nan 8.360 nan 0.000 0.466 225 H N -1.613 117.491 119.070 0.058 0.000 2.924 225 H HA 0.302 4.858 4.556 -0.001 0.000 0.333 225 H C 0.043 175.375 175.328 0.006 0.000 0.979 225 H CA 0.067 56.118 56.048 0.004 0.000 1.326 225 H CB 1.979 31.736 29.762 -0.009 0.000 1.600 225 H HN 0.118 nan 8.280 nan 0.000 0.520 226 A N 3.698 126.522 122.820 0.007 0.000 1.831 226 A HA 0.038 4.357 4.320 -0.001 0.000 0.213 226 A C 0.478 177.862 177.584 -0.334 0.000 1.223 226 A CA 0.912 52.847 52.037 -0.170 0.000 0.604 226 A CB 0.153 18.890 19.000 -0.438 0.000 0.878 226 A HN 0.407 nan 8.150 nan 0.000 0.450 227 L N -0.510 120.473 121.223 -0.400 0.000 2.385 227 L HA 0.689 5.028 4.340 -0.001 0.000 0.273 227 L C -1.327 175.469 176.870 -0.124 0.000 0.990 227 L CA -0.308 54.355 54.840 -0.294 0.000 0.821 227 L CB 1.773 43.568 42.059 -0.440 0.000 1.279 227 L HN 0.334 nan 8.230 nan 0.000 0.412 228 I N 5.466 126.001 120.570 -0.058 0.000 2.499 228 I HA 0.560 4.729 4.170 -0.001 0.000 0.288 228 I C -1.193 174.924 176.117 -0.000 0.000 1.048 228 I CA -0.846 60.436 61.300 -0.030 0.000 1.062 228 I CB 2.197 40.172 38.000 -0.041 0.000 1.238 228 I HN 0.265 nan 8.210 nan 0.000 0.426 229 V N 6.102 126.020 119.914 0.006 0.000 2.462 229 V HA 0.395 4.514 4.120 -0.001 0.000 0.288 229 V C -0.200 175.902 176.094 0.013 0.000 1.020 229 V CA -0.626 61.687 62.300 0.022 0.000 0.857 229 V CB 1.787 33.636 31.823 0.044 0.000 1.013 229 V HN 0.690 nan 8.190 nan 0.000 0.431 230 R N 3.089 123.585 120.500 -0.007 0.000 2.349 230 R HA 0.571 4.910 4.340 -0.001 0.000 0.299 230 R C 1.061 177.328 176.300 -0.055 0.000 1.027 230 R CA 0.758 56.848 56.100 -0.017 0.000 0.958 230 R CB 1.209 31.497 30.300 -0.019 0.000 1.047 230 R HN 1.145 nan 8.270 nan 0.000 0.468 231 G N 2.493 111.256 108.800 -0.061 0.000 2.323 231 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.292 231 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.292 231 G C -0.025 174.784 174.900 -0.152 0.000 1.040 231 G CA 0.308 45.340 45.100 -0.113 0.000 0.942 231 G HN 0.829 nan 8.290 nan 0.000 0.506 232 A N -0.091 122.656 122.820 -0.122 0.000 2.409 232 A HA 0.581 4.900 4.320 -0.001 0.000 0.262 232 A C 0.255 177.754 177.584 -0.141 0.000 1.113 232 A CA 0.481 52.447 52.037 -0.119 0.000 0.790 232 A CB 0.720 19.730 19.000 0.017 0.000 1.046 232 A HN 0.645 nan 8.150 nan 0.000 0.496 233 D N 1.135 121.456 120.400 -0.131 0.000 2.788 233 D HA 0.495 5.134 4.640 -0.001 0.000 0.247 233 D C 0.253 176.526 176.300 -0.045 0.000 1.236 233 D CA 0.651 54.591 54.000 -0.100 0.000 0.898 233 D CB 1.225 41.960 40.800 -0.109 0.000 1.401 233 D HN 1.474 nan 8.370 nan 0.000 0.549 234 A N 2.593 125.403 122.820 -0.017 0.000 2.832 234 A HA -0.217 4.103 4.320 -0.001 0.000 0.280 234 A C 0.159 177.770 177.584 0.045 0.000 1.464 234 A CA 0.814 52.858 52.037 0.012 0.000 0.804 234 A CB -2.243 16.765 19.000 0.014 0.000 1.020 234 A HN 0.673 nan 8.150 nan 0.000 0.563 235 L N -0.270 120.987 121.223 0.056 0.000 2.452 235 L HA 0.685 5.025 4.340 -0.001 0.000 0.267 235 L C 0.639 177.578 176.870 0.114 0.000 1.188 235 L CA 0.422 55.328 54.840 0.110 0.000 0.821 235 L CB 0.654 42.775 42.059 0.103 0.000 1.102 235 L HN 0.410 nan 8.230 nan 0.000 0.470 236 R N 3.327 123.928 120.500 0.168 0.000 2.514 236 R HA 0.640 4.979 4.340 -0.001 0.000 0.296 236 R C -2.111 174.329 176.300 0.234 0.000 1.012 236 R CA -0.629 55.569 56.100 0.165 0.000 0.897 236 R CB 1.649 32.015 30.300 0.109 0.000 1.184 236 R HN 0.556 nan 8.270 nan 0.000 0.440 237 V N 6.356 126.362 119.914 0.153 0.000 2.376 237 V HA 0.452 4.571 4.120 -0.001 0.000 0.287 237 V C -0.811 175.340 176.094 0.095 0.000 1.015 237 V CA -0.820 61.553 62.300 0.121 0.000 0.834 237 V CB 1.345 33.209 31.823 0.068 0.000 1.001 237 V HN 0.889 nan 8.190 nan 0.000 0.428 238 N N 2.501 121.264 118.700 0.104 0.000 2.405 238 N HA 0.291 5.030 4.740 -0.001 0.000 0.274 238 N C -0.480 175.059 175.510 0.050 0.000 1.170 238 N CA -0.512 52.583 53.050 0.074 0.000 0.848 238 N CB 2.150 40.700 38.487 0.105 0.000 1.629 238 N HN 0.472 nan 8.380 nan 0.000 0.481 239 D N -0.590 119.822 120.400 0.021 0.000 2.746 239 D HA -0.156 4.483 4.640 -0.001 0.000 0.236 239 D C -0.948 175.356 176.300 0.007 0.000 1.129 239 D CA 1.081 55.085 54.000 0.006 0.000 0.691 239 D CB -0.978 39.828 40.800 0.009 0.000 1.077 239 D HN 0.588 nan 8.370 nan 0.000 0.432 243 A N 3.630 126.591 122.820 0.235 0.000 2.594 243 A HA 0.837 5.157 4.320 -0.001 0.000 0.291 243 A C -0.061 177.825 177.584 0.503 0.000 1.105 243 A CA -0.414 51.795 52.037 0.286 0.000 0.694 243 A CB 1.574 20.710 19.000 0.227 0.000 1.291 243 A HN 0.734 nan 8.150 nan 0.000 0.410 244 E N -1.120 119.391 120.200 0.518 0.000 2.416 244 E HA -0.195 4.154 4.350 -0.001 0.000 0.249 244 E C -0.594 176.425 176.600 0.698 0.000 1.124 244 E CA 0.728 57.533 56.400 0.675 0.000 0.732 244 E CB -1.931 28.218 29.700 0.748 0.000 1.286 244 E HN 0.647 nan 8.360 nan 0.000 0.394 245 C N -1.085 118.540 119.300 0.542 0.000 2.707 245 C HA 0.540 5.000 4.460 -0.001 0.000 0.313 245 C C 2.091 177.236 174.990 0.258 0.000 1.209 245 C CA -0.085 59.186 59.018 0.423 0.000 1.635 245 C CB 1.400 29.286 27.740 0.244 0.000 2.206 245 C HN 0.604 nan 8.230 nan 0.000 0.485 246 G N 1.517 110.381 108.800 0.107 0.000 2.402 246 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.216 246 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.216 246 G C 0.121 174.867 174.900 -0.256 0.000 1.162 246 G CA 0.881 45.866 45.100 -0.190 0.000 0.777 246 G HN 0.806 nan 8.290 nan 0.000 0.539 247 N N -2.334 116.238 118.700 -0.215 0.000 2.225 247 N HA 0.428 5.168 4.740 -0.001 0.000 0.298 247 N C -0.121 175.328 175.510 -0.101 0.000 1.076 247 N CA -0.673 52.279 53.050 -0.162 0.000 0.792 247 N CB 2.120 40.524 38.487 -0.139 0.000 1.498 247 N HN -0.009 nan 8.380 nan 0.000 0.474 248 C N -0.026 119.207 119.300 -0.111 0.000 3.082 248 C HA 0.356 4.815 4.460 -0.001 0.000 0.281 248 C C 0.467 175.346 174.990 -0.185 0.000 1.450 248 C CA -0.023 58.908 59.018 -0.145 0.000 1.688 248 C CB -0.018 27.635 27.740 -0.144 0.000 2.049 248 C HN 0.468 nan 8.230 nan 0.000 0.641 249 V N 1.877 121.706 119.914 -0.142 0.000 2.483 249 V HA 0.378 4.497 4.120 -0.001 0.000 0.297 249 V C -1.014 175.033 176.094 -0.078 0.000 1.027 249 V CA -0.099 62.124 62.300 -0.128 0.000 0.855 249 V CB 1.312 33.064 31.823 -0.119 0.000 0.995 249 V HN 0.472 nan 8.190 nan 0.000 0.424 250 E N 5.319 125.484 120.200 -0.059 0.000 2.207 250 E HA 0.458 4.807 4.350 -0.001 0.000 0.250 250 E C -1.086 175.496 176.600 -0.031 0.000 0.890 250 E CA -0.411 55.969 56.400 -0.033 0.000 0.749 250 E CB 1.700 31.398 29.700 -0.003 0.000 1.193 250 E HN 0.570 nan 8.360 nan 0.000 0.423 251 L N 3.935 125.127 121.223 -0.052 0.000 2.352 251 L HA 0.247 4.587 4.340 -0.001 0.000 0.272 251 L C 0.700 177.596 176.870 0.042 0.000 1.109 251 L CA -0.503 54.326 54.840 -0.019 0.000 0.952 251 L CB -0.278 41.663 42.059 -0.198 0.000 1.314 251 L HN 0.490 nan 8.230 nan 0.000 0.427 252 T N -1.769 112.814 114.554 0.047 0.000 2.849 252 T HA 0.710 5.059 4.350 -0.001 0.000 0.276 252 T C 1.170 175.898 174.700 0.045 0.000 0.971 252 T CA 0.209 62.334 62.100 0.040 0.000 0.949 252 T CB 2.014 70.887 68.868 0.008 0.000 1.093 252 T HN 0.680 nan 8.240 nan 0.000 0.545 253 G N 1.007 109.819 108.800 0.020 0.000 5.206 253 G HA2 0.172 4.131 3.960 -0.001 0.000 0.328 253 G HA3 0.172 4.131 3.960 -0.001 0.000 0.328 253 G C 0.232 175.125 174.900 -0.012 0.000 1.382 253 G CA 0.769 45.867 45.100 -0.003 0.000 0.994 253 G HN 2.155 nan 8.290 nan 0.000 0.800 254 A N -1.605 121.188 122.820 -0.046 0.000 2.544 254 A HA 0.943 5.263 4.320 -0.001 0.000 0.291 254 A C -0.039 177.315 177.584 -0.384 0.000 1.055 254 A CA 0.769 52.723 52.037 -0.138 0.000 0.651 254 A CB 0.790 19.716 19.000 -0.124 0.000 1.296 254 A HN 2.502 nan 8.150 nan 0.000 0.431 255 G N -0.811 107.543 108.800 -0.743 0.000 2.660 255 G HA2 0.633 4.592 3.960 -0.001 0.000 0.290 255 G HA3 0.633 4.592 3.960 -0.001 0.000 0.290 255 G C -1.817 172.711 174.900 -0.621 0.000 1.432 255 G CA -0.382 44.065 45.100 -1.089 0.000 0.807 255 G HN 0.764 nan 8.290 nan 0.000 0.485 256 Q N -0.775 118.807 119.800 -0.364 0.000 2.377 256 Q HA 0.546 4.886 4.340 -0.001 0.000 0.279 256 Q C -0.029 175.927 176.000 -0.074 0.000 1.049 256 Q CA -0.467 55.234 55.803 -0.169 0.000 0.825 256 Q CB 2.570 31.231 28.738 -0.128 0.000 1.401 256 Q HN 1.896 nan 8.270 nan 0.000 0.404 257 A N 1.516 124.316 122.820 -0.035 0.000 2.151 257 A HA -0.194 4.125 4.320 -0.001 0.000 0.271 257 A C -0.146 177.449 177.584 0.019 0.000 1.348 257 A CA 1.251 53.286 52.037 -0.004 0.000 0.763 257 A CB -1.542 17.451 19.000 -0.011 0.000 1.117 257 A HN 0.489 nan 8.150 nan 0.000 0.342 258 T N 0.807 115.393 114.554 0.054 0.000 2.929 258 T HA 0.693 5.043 4.350 -0.001 0.000 0.284 258 T C 0.236 174.968 174.700 0.054 0.000 1.014 258 T CA -0.191 61.954 62.100 0.076 0.000 1.051 258 T CB 1.178 70.139 68.868 0.156 0.000 1.028 258 T HN 0.434 nan 8.240 nan 0.000 0.485 259 I N 2.040 122.640 120.570 0.050 0.000 2.466 259 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 259 I C -0.986 175.156 176.117 0.043 0.000 1.026 259 I CA -0.989 60.335 61.300 0.040 0.000 1.078 259 I CB 2.121 40.140 38.000 0.032 0.000 1.249 259 I HN 0.237 nan 8.210 nan 0.000 0.429 260 V N 5.210 125.141 119.914 0.029 0.000 2.357 260 V HA 0.499 4.618 4.120 -0.001 0.000 0.281 260 V C -0.218 175.880 176.094 0.006 0.000 1.015 260 V CA -0.273 62.038 62.300 0.019 0.000 0.827 260 V CB 1.291 33.117 31.823 0.004 0.000 1.018 260 V HN 0.895 nan 8.190 nan 0.000 0.432 261 S N 2.161 117.865 115.700 0.006 0.000 2.651 261 S HA 0.801 5.271 4.470 -0.001 0.000 0.279 261 S C 0.720 175.305 174.600 -0.025 0.000 1.148 261 S CA -0.024 58.168 58.200 -0.013 0.000 0.837 261 S CB 1.864 65.063 63.200 -0.003 0.000 1.138 261 S HN 2.039 nan 8.310 nan 0.000 0.478 262 G N 1.202 109.970 108.800 -0.054 0.000 2.212 262 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.267 262 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.267 262 G C -0.122 174.711 174.900 -0.112 0.000 1.002 262 G CA 0.426 45.478 45.100 -0.080 0.000 0.729 262 G HN 0.833 nan 8.290 nan 0.000 0.517 263 N N -0.119 118.514 118.700 -0.112 0.000 2.495 263 N HA 0.471 5.210 4.740 -0.001 0.000 0.280 263 N C -0.144 175.263 175.510 -0.172 0.000 1.168 263 N CA -0.348 52.645 53.050 -0.096 0.000 0.978 263 N CB 0.874 39.328 38.487 -0.055 0.000 1.191 263 N HN 0.255 nan 8.380 nan 0.000 0.497 267 A N 1.133 123.875 122.820 -0.131 0.000 3.444 267 A HA 1.047 5.366 4.320 -0.001 0.000 0.189 267 A C 0.750 178.115 177.584 -0.366 0.000 1.542 267 A CA -0.155 51.788 52.037 -0.156 0.000 0.867 267 A CB 0.760 19.648 19.000 -0.188 0.000 1.712 267 A HN 1.945 nan 8.150 nan 0.000 0.556 268 G N -2.138 106.321 108.800 -0.568 0.000 2.453 268 G HA2 0.522 4.481 3.960 -0.001 0.000 0.323 268 G HA3 0.522 4.481 3.960 -0.001 0.000 0.323 268 G C -2.412 172.146 174.900 -0.569 0.000 1.198 268 G CA -1.346 43.078 45.100 -1.126 0.000 0.959 268 G HN 0.238 nan 8.290 nan 0.000 0.482 269 P HA -0.123 nan 4.420 nan 0.000 0.217 269 P C 0.767 177.917 177.300 -0.250 0.000 1.151 269 P CA 1.259 64.203 63.100 -0.261 0.000 0.849 269 P CB 0.348 31.952 31.700 -0.161 0.000 0.787 270 D N -1.796 118.481 120.400 -0.205 0.000 2.363 270 D HA 0.174 4.813 4.640 -0.001 0.000 0.214 270 D C 1.172 177.376 176.300 -0.160 0.000 1.093 270 D CA 0.371 54.293 54.000 -0.129 0.000 0.837 270 D CB 0.405 41.213 40.800 0.013 0.000 0.948 270 D HN 0.150 nan 8.370 nan 0.000 0.507 271 G N 0.281 108.949 108.800 -0.221 0.000 3.013 271 G HA2 0.566 4.526 3.960 -0.001 0.000 0.278 271 G HA3 0.566 4.526 3.960 -0.001 0.000 0.278 271 G C -0.420 174.384 174.900 -0.160 0.000 1.353 271 G CA -0.561 44.417 45.100 -0.204 0.000 1.043 271 G HN 0.001 nan 8.290 nan 0.000 0.523 272 V N -2.802 117.036 119.914 -0.128 0.000 2.881 272 V HA 0.735 4.854 4.120 -0.001 0.000 0.316 272 V C 0.683 176.707 176.094 -0.117 0.000 1.070 272 V CA -0.158 62.081 62.300 -0.101 0.000 0.976 272 V CB 1.239 33.025 31.823 -0.061 0.000 1.038 272 V HN 0.693 nan 8.190 nan 0.000 0.446 273 T N 2.326 116.808 114.554 -0.120 0.000 2.967 273 T HA 0.267 4.616 4.350 -0.001 0.000 0.238 273 T C 0.170 174.797 174.700 -0.121 0.000 1.024 273 T CA 1.053 63.066 62.100 -0.146 0.000 1.234 273 T CB -0.134 68.626 68.868 -0.180 0.000 0.931 273 T HN 0.573 nan 8.240 nan 0.000 0.417 274 L N 1.800 122.963 121.223 -0.100 0.000 2.325 274 L HA 0.742 5.081 4.340 -0.001 0.000 0.281 274 L C -1.576 175.283 176.870 -0.019 0.000 1.004 274 L CA -1.019 53.782 54.840 -0.065 0.000 0.823 274 L CB 1.439 43.465 42.059 -0.056 0.000 1.236 274 L HN 0.158 nan 8.230 nan 0.000 0.415 275 L N 5.307 126.524 121.223 -0.009 0.000 2.385 275 L HA 0.977 5.316 4.340 -0.001 0.000 0.273 275 L C -1.085 175.784 176.870 -0.002 0.000 0.990 275 L CA -0.232 54.624 54.840 0.027 0.000 0.821 275 L CB 1.811 43.873 42.059 0.005 0.000 1.279 275 L HN 0.764 nan 8.230 nan 0.000 0.412 276 A N 4.103 126.948 122.820 0.042 0.000 2.374 276 A HA 0.776 5.095 4.320 -0.001 0.000 0.305 276 A C -1.080 176.474 177.584 -0.050 0.000 1.053 276 A CA -0.537 51.401 52.037 -0.164 0.000 0.726 276 A CB 0.964 19.702 19.000 -0.437 0.000 1.229 276 A HN 0.730 nan 8.150 nan 0.000 0.431 277 E N 2.562 122.778 120.200 0.027 0.000 2.155 277 E HA 0.295 4.645 4.350 -0.001 0.000 0.264 277 E C -0.829 175.843 176.600 0.119 0.000 0.886 277 E CA -0.982 55.463 56.400 0.075 0.000 0.752 277 E CB 0.925 30.660 29.700 0.058 0.000 1.133 277 E HN 0.652 nan 8.360 nan 0.000 0.414 278 N N 2.963 121.692 118.700 0.049 0.000 2.705 278 N HA -0.202 4.537 4.740 -0.001 0.000 0.255 278 N C -0.886 174.617 175.510 -0.012 0.000 1.008 278 N CA 0.934 53.989 53.050 0.010 0.000 0.742 278 N CB -1.210 37.272 38.487 -0.008 0.000 0.906 278 N HN 0.597 nan 8.380 nan 0.000 0.541 279 H N 0.220 119.194 119.070 -0.160 0.000 2.502 279 H HA 0.425 4.980 4.556 -0.001 0.000 0.338 279 H C 0.148 175.371 175.328 -0.174 0.000 1.155 279 H CA -0.332 55.607 56.048 -0.182 0.000 1.237 279 H CB 1.928 31.533 29.762 -0.263 0.000 1.534 279 H HN 0.296 nan 8.280 nan 0.000 0.523 280 E N 0.107 120.261 120.200 -0.076 0.000 2.275 280 E HA 0.362 4.712 4.350 -0.001 0.000 0.270 280 E C 0.166 176.738 176.600 -0.046 0.000 0.882 280 E CA -0.123 56.238 56.400 -0.065 0.000 0.758 280 E CB 1.240 30.896 29.700 -0.072 0.000 1.195 280 E HN 0.822 nan 8.360 nan 0.000 0.419 281 G N 3.126 111.909 108.800 -0.029 0.000 2.143 281 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.248 281 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.248 281 G C -0.233 174.670 174.900 0.005 0.000 0.991 281 G CA 0.288 45.382 45.100 -0.011 0.000 0.689 281 G HN 0.534 nan 8.290 nan 0.000 0.522 282 L N 0.530 121.750 121.223 -0.005 0.000 2.410 282 L HA 0.678 5.017 4.340 -0.001 0.000 0.273 282 L C 0.315 177.200 176.870 0.025 0.000 1.152 282 L CA -0.244 54.596 54.840 0.001 0.000 0.855 282 L CB 0.893 42.878 42.059 -0.122 0.000 1.129 282 L HN 0.202 nan 8.230 nan 0.000 0.463 283 L N 6.108 127.354 121.223 0.039 0.000 2.325 283 L HA 0.560 4.899 4.340 -0.001 0.000 0.281 283 L C -1.281 175.622 176.870 0.055 0.000 1.004 283 L CA -0.699 54.171 54.840 0.049 0.000 0.823 283 L CB 1.804 43.883 42.059 0.032 0.000 1.236 283 L HN 0.392 nan 8.230 nan 0.000 0.415 284 V N 3.025 122.983 119.914 0.072 0.000 2.409 284 V HA 0.578 4.698 4.120 -0.001 0.000 0.290 284 V C -0.118 175.988 176.094 0.021 0.000 1.017 284 V CA -0.385 61.946 62.300 0.052 0.000 0.841 284 V CB 1.753 33.632 31.823 0.093 0.000 1.003 284 V HN 0.869 nan 8.190 nan 0.000 0.426 285 T N 0.033 114.587 114.554 0.001 0.000 2.894 285 T HA 0.642 4.992 4.350 -0.001 0.000 0.309 285 T C 0.609 175.291 174.700 -0.030 0.000 1.208 285 T CA -0.037 62.056 62.100 -0.012 0.000 1.016 285 T CB 1.751 70.617 68.868 -0.002 0.000 1.192 285 T HN 1.780 nan 8.240 nan 0.000 0.491 286 G N 2.096 110.872 108.800 -0.038 0.000 2.341 286 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.292 286 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.292 286 G C -0.126 174.722 174.900 -0.088 0.000 1.021 286 G CA -0.015 45.052 45.100 -0.055 0.000 0.905 286 G HN 0.968 nan 8.290 nan 0.000 0.508 287 N N 0.077 118.720 118.700 -0.096 0.000 2.430 287 N HA 0.342 5.081 4.740 -0.001 0.000 0.298 287 N C -0.807 174.614 175.510 -0.148 0.000 1.130 287 N CA -0.665 52.303 53.050 -0.135 0.000 0.894 287 N CB 1.158 39.573 38.487 -0.119 0.000 1.209 287 N HN 0.158 nan 8.380 nan 0.000 0.503 288 N N 2.192 120.778 118.700 -0.190 0.000 2.626 288 N HA 0.266 5.005 4.740 -0.001 0.000 0.242 288 N C -1.338 174.099 175.510 -0.123 0.000 1.005 288 N CA -0.279 52.709 53.050 -0.103 0.000 0.905 288 N CB 0.391 38.838 38.487 -0.066 0.000 1.128 288 N HN 0.426 nan 8.380 nan 0.000 0.512 289 L N 4.620 125.732 121.223 -0.185 0.000 2.257 289 L HA 0.485 4.824 4.340 -0.001 0.000 0.290 289 L C -0.086 176.621 176.870 -0.273 0.000 1.044 289 L CA -0.867 53.757 54.840 -0.361 0.000 0.810 289 L CB 0.097 41.993 42.059 -0.270 0.000 1.193 289 L HN 0.308 nan 8.230 nan 0.000 0.425 290 F N 1.974 121.848 119.950 -0.128 0.000 2.631 290 F HA 0.785 5.312 4.527 -0.001 0.000 0.350 290 F C -2.450 173.191 175.800 -0.266 0.000 1.080 290 F CA -3.812 54.075 58.000 -0.189 0.000 1.026 290 F CB -0.718 38.193 39.000 -0.148 0.000 1.347 290 F HN 0.164 nan 8.300 nan 0.000 0.501 291 P HA -0.043 nan 4.420 nan 0.000 0.260 291 P C -0.706 176.466 177.300 -0.212 0.000 1.147 291 P CA 0.720 63.556 63.100 -0.440 0.000 0.758 291 P CB 0.098 31.278 31.700 -0.868 0.000 0.744 292 R N 2.192 122.602 120.500 -0.150 0.000 2.583 292 R HA 0.406 4.745 4.340 -0.001 0.000 0.282 292 R C 0.379 176.657 176.300 -0.036 0.000 1.288 292 R CA -0.725 55.322 56.100 -0.089 0.000 1.415 292 R CB -0.129 30.179 30.300 0.013 0.000 1.331 292 R HN 0.428 nan 8.270 nan 0.000 0.719 293 G N 1.426 110.163 108.800 -0.106 0.000 2.732 293 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.244 293 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.244 293 G C 0.778 175.691 174.900 0.022 0.000 1.226 293 G CA -0.539 44.499 45.100 -0.103 0.000 0.860 293 G HN 0.614 nan 8.290 nan 0.000 0.583 294 R N -1.289 119.167 120.500 -0.072 0.000 2.193 294 R HA 0.113 4.453 4.340 -0.001 0.000 0.213 294 R C 0.743 177.033 176.300 -0.018 0.000 1.055 294 R CA 1.120 57.162 56.100 -0.097 0.000 0.995 294 R CB -0.180 30.021 30.300 -0.164 0.000 0.893 294 R HN 0.478 nan 8.270 nan 0.000 0.459 295 S N -1.233 114.448 115.700 -0.030 0.000 2.638 295 S HA 0.403 4.872 4.470 -0.001 0.000 0.274 295 S C 0.264 174.825 174.600 -0.064 0.000 1.157 295 S CA -1.106 57.079 58.200 -0.025 0.000 0.826 295 S CB 1.606 64.787 63.200 -0.031 0.000 1.139 295 S HN 0.065 nan 8.310 nan 0.000 0.474 296 L N -0.250 120.925 121.223 -0.080 0.000 2.467 296 L HA 0.547 4.886 4.340 -0.001 0.000 0.213 296 L C -0.244 176.546 176.870 -0.132 0.000 1.053 296 L CA 0.455 55.219 54.840 -0.126 0.000 0.847 296 L CB 0.080 42.056 42.059 -0.139 0.000 1.075 296 L HN 0.562 nan 8.230 nan 0.000 0.479 297 I N 0.093 120.582 120.570 -0.136 0.000 2.512 297 I HA 0.251 4.420 4.170 -0.001 0.000 0.287 297 I C -0.922 175.078 176.117 -0.194 0.000 1.069 297 I CA -0.253 60.934 61.300 -0.189 0.000 1.056 297 I CB 2.697 40.524 38.000 -0.288 0.000 1.229 297 I HN -0.017 nan 8.210 nan 0.000 0.429 298 E N 6.387 126.522 120.200 -0.109 0.000 2.283 298 E HA 0.436 4.785 4.350 -0.001 0.000 0.258 298 E C -1.807 174.920 176.600 0.212 0.000 0.893 298 E CA -0.524 55.869 56.400 -0.012 0.000 0.798 298 E CB 1.312 31.020 29.700 0.013 0.000 1.242 298 E HN 0.246 nan 8.360 nan 0.000 0.414 299 F N 1.908 121.858 119.950 0.001 0.000 2.436 299 F HA 0.368 4.895 4.527 -0.001 0.000 0.340 299 F C 0.626 176.439 175.800 0.021 0.000 1.113 299 F CA -0.967 57.033 58.000 0.000 0.000 1.022 299 F CB 2.002 41.007 39.000 0.008 0.000 1.128 299 F HN 0.218 nan 8.300 nan 0.000 0.466 300 T N 1.092 115.760 114.554 0.189 0.000 2.791 300 T HA 0.507 4.857 4.350 -0.001 0.000 0.288 300 T C 0.605 175.355 174.700 0.084 0.000 0.999 300 T CA 0.132 62.305 62.100 0.122 0.000 0.952 300 T CB 0.446 69.364 68.868 0.083 0.000 0.938 300 T HN 1.063 nan 8.240 nan 0.000 0.444 301 G N 3.761 112.611 108.800 0.083 0.000 2.283 301 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.280 301 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.280 301 G C 0.452 175.367 174.900 0.024 0.000 1.029 301 G CA 0.137 45.268 45.100 0.051 0.000 0.840 301 G HN 0.960 nan 8.290 nan 0.000 0.505 302 C N 0.543 119.852 119.300 0.014 0.000 2.405 302 C HA 0.701 5.161 4.460 -0.001 0.000 0.365 302 C C 0.419 175.394 174.990 -0.026 0.000 1.233 302 C CA -1.013 57.960 59.018 -0.074 0.000 2.230 302 C CB 0.947 28.485 27.740 -0.336 0.000 2.443 302 C HN 0.590 nan 8.230 nan 0.000 0.556 303 N N 0.583 119.260 118.700 -0.038 0.000 2.240 303 N HA 0.420 5.160 4.740 -0.001 0.000 0.302 303 N C -0.454 175.049 175.510 -0.012 0.000 1.106 303 N CA -0.671 52.375 53.050 -0.006 0.000 0.778 303 N CB 1.280 39.765 38.487 -0.005 0.000 1.431 303 N HN 0.547 nan 8.380 nan 0.000 0.479 304 R N -1.056 119.452 120.500 0.014 0.000 3.416 304 R HA -0.154 4.185 4.340 -0.001 0.000 0.263 304 R C -0.634 175.676 176.300 0.015 0.000 1.053 304 R CA 0.456 56.566 56.100 0.017 0.000 0.705 304 R CB -2.356 27.947 30.300 0.004 0.000 1.124 304 R HN 0.540 nan 8.270 nan 0.000 0.444 305 C N -1.311 118.008 119.300 0.031 0.000 2.345 305 C HA 0.810 5.270 4.460 -0.001 0.000 0.370 305 C C 0.903 175.967 174.990 0.123 0.000 1.209 305 C CA -0.463 58.577 59.018 0.036 0.000 2.133 305 C CB 2.071 29.755 27.740 -0.095 0.000 2.293 305 C HN 0.544 nan 8.230 nan 0.000 0.544 306 S N -0.107 115.674 115.700 0.136 0.000 2.547 306 S HA 0.710 5.179 4.470 -0.001 0.000 0.281 306 S C -1.582 173.101 174.600 0.138 0.000 1.118 306 S CA -0.360 57.914 58.200 0.124 0.000 0.947 306 S CB 1.112 64.353 63.200 0.069 0.000 1.053 306 S HN 0.544 nan 8.310 nan 0.000 0.482 307 V N 4.908 124.880 119.914 0.096 0.000 2.357 307 V HA 0.546 4.665 4.120 -0.001 0.000 0.281 307 V C -0.424 175.674 176.094 0.007 0.000 1.015 307 V CA -0.338 61.987 62.300 0.042 0.000 0.827 307 V CB 1.052 32.855 31.823 -0.032 0.000 1.018 307 V HN 0.974 nan 8.190 nan 0.000 0.432 308 T N 1.406 115.964 114.554 0.007 0.000 2.906 308 T HA 0.470 4.819 4.350 -0.001 0.000 0.295 308 T C 0.221 174.914 174.700 -0.012 0.000 1.061 308 T CA -0.628 61.471 62.100 -0.002 0.000 1.000 308 T CB 1.702 70.576 68.868 0.009 0.000 1.103 308 T HN 0.592 nan 8.240 nan 0.000 0.486 309 S N 2.394 118.086 115.700 -0.013 0.000 3.628 309 S HA -0.140 4.330 4.470 -0.001 0.000 0.373 309 S C -0.013 174.570 174.600 -0.029 0.000 0.968 309 S CA 0.287 58.478 58.200 -0.015 0.000 1.215 309 S CB -1.360 61.833 63.200 -0.012 0.000 0.912 309 S HN 0.699 nan 8.310 nan 0.000 0.495 310 N N 0.987 119.665 118.700 -0.036 0.000 2.381 310 N HA 0.448 5.188 4.740 -0.001 0.000 0.294 310 N C -0.359 175.124 175.510 -0.045 0.000 1.216 310 N CA -0.824 52.194 53.050 -0.053 0.000 0.803 310 N CB 1.138 39.583 38.487 -0.070 0.000 1.372 310 N HN 0.176 nan 8.380 nan 0.000 0.500 311 R N 1.979 122.444 120.500 -0.058 0.000 2.337 311 R HA 0.399 4.738 4.340 -0.001 0.000 0.319 311 R C -1.613 174.651 176.300 -0.060 0.000 0.954 311 R CA -0.522 55.549 56.100 -0.049 0.000 0.840 311 R CB -0.108 30.153 30.300 -0.065 0.000 1.164 311 R HN 0.414 nan 8.270 nan 0.000 0.472 312 L N 3.178 124.370 121.223 -0.051 0.000 2.329 312 L HA 0.492 4.831 4.340 -0.001 0.000 0.279 312 L C -0.173 176.663 176.870 -0.058 0.000 1.014 312 L CA -0.217 54.575 54.840 -0.080 0.000 0.814 312 L CB 1.843 43.837 42.059 -0.108 0.000 1.257 312 L HN 0.526 nan 8.230 nan 0.000 0.424 313 Q N 1.671 121.417 119.800 -0.090 0.000 2.269 313 Q HA 0.699 5.038 4.340 -0.001 0.000 0.263 313 Q C -1.013 174.850 176.000 -0.229 0.000 0.983 313 Q CA -0.437 55.299 55.803 -0.111 0.000 0.777 313 Q CB 2.036 30.723 28.738 -0.085 0.000 1.273 313 Q HN 0.839 nan 8.270 nan 0.000 0.440 314 G N 1.293 109.960 108.800 -0.222 0.000 2.658 314 G HA2 0.570 4.529 3.960 -0.001 0.000 0.292 314 G HA3 0.570 4.529 3.960 -0.001 0.000 0.292 314 G C -0.849 173.877 174.900 -0.291 0.000 1.320 314 G CA -0.403 44.502 45.100 -0.325 0.000 0.933 314 G HN 0.545 nan 8.290 nan 0.000 0.476 315 F N -0.593 119.077 119.950 -0.468 0.000 2.682 315 F HA 0.424 4.950 4.527 -0.001 0.000 0.308 315 F C -0.300 175.155 175.800 -0.575 0.000 1.093 315 F CA -1.044 56.604 58.000 -0.587 0.000 1.244 315 F CB -0.146 38.376 39.000 -0.797 0.000 1.052 315 F HN 0.252 nan 8.300 nan 0.000 0.573 316 Y N -1.465 118.924 120.300 0.148 0.000 2.638 316 Y HA 0.604 5.153 4.550 -0.001 0.000 0.339 316 Y C -2.490 173.461 175.900 0.086 0.000 1.084 316 Y CA -3.961 54.195 58.100 0.093 0.000 1.068 316 Y CB -0.218 38.268 38.460 0.043 0.000 1.294 316 Y HN -0.319 nan 8.280 nan 0.000 0.480 317 P HA 0.220 nan 4.420 nan 0.000 0.267 317 P C 0.254 177.673 177.300 0.199 0.000 1.200 317 P CA 1.339 64.579 63.100 0.233 0.000 0.772 317 P CB 0.357 32.162 31.700 0.174 0.000 0.855 321 R N 4.789 125.276 120.500 -0.021 0.000 2.480 321 R HA 0.662 5.001 4.340 -0.001 0.000 0.306 321 R C -1.468 174.850 176.300 0.030 0.000 0.958 321 R CA -0.918 55.221 56.100 0.064 0.000 0.861 321 R CB 2.377 32.744 30.300 0.112 0.000 1.171 321 R HN 0.273 nan 8.270 nan 0.000 0.445 322 L N 4.854 126.136 121.223 0.098 0.000 2.337 322 L HA 0.418 4.758 4.340 -0.001 0.000 0.269 322 L C -0.838 176.128 176.870 0.160 0.000 1.018 322 L CA 0.013 54.926 54.840 0.122 0.000 0.876 322 L CB 1.092 43.205 42.059 0.089 0.000 1.236 322 L HN 0.459 nan 8.230 nan 0.000 0.436 323 L N 2.437 123.757 121.223 0.162 0.000 2.331 323 L HA 0.515 4.854 4.340 -0.001 0.000 0.268 323 L C 0.459 177.397 176.870 0.113 0.000 1.015 323 L CA -1.171 53.756 54.840 0.145 0.000 0.807 323 L CB 0.771 42.905 42.059 0.125 0.000 1.293 323 L HN 0.565 nan 8.230 nan 0.000 0.451 324 N N 0.782 119.539 118.700 0.094 0.000 2.669 324 N HA -0.174 4.566 4.740 -0.001 0.000 0.266 324 N C 0.440 175.987 175.510 0.062 0.000 1.024 324 N CA 0.435 53.527 53.050 0.069 0.000 0.766 324 N CB -1.094 37.430 38.487 0.061 0.000 0.898 324 N HN 1.083 nan 8.380 nan 0.000 0.548 325 G N -0.401 108.434 108.800 0.059 0.000 2.367 325 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.295 325 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.295 325 G C 0.245 175.179 174.900 0.056 0.000 1.019 325 G CA 0.024 45.153 45.100 0.048 0.000 1.224 325 G HN 0.663 nan 8.290 nan 0.000 0.510 326 C N 1.350 120.695 119.300 0.075 0.000 2.435 326 C HA 0.609 5.068 4.460 -0.001 0.000 0.375 326 C C 0.866 175.899 174.990 0.071 0.000 1.281 326 C CA -0.419 58.654 59.018 0.091 0.000 1.963 326 C CB 0.549 28.383 27.740 0.156 0.000 2.490 326 C HN 0.633 nan 8.230 nan 0.000 0.557 327 K N 1.643 122.077 120.400 0.057 0.000 2.259 327 K HA 0.384 4.703 4.320 -0.001 0.000 0.249 327 K C -0.015 176.613 176.600 0.046 0.000 0.942 327 K CA -0.496 55.817 56.287 0.044 0.000 0.816 327 K CB 1.195 33.713 32.500 0.030 0.000 1.155 327 K HN 0.688 nan 8.250 nan 0.000 0.428 328 E N 0.974 121.199 120.200 0.042 0.000 2.269 328 E HA -0.241 4.109 4.350 -0.001 0.000 0.223 328 E C -0.768 175.863 176.600 0.052 0.000 1.244 328 E CA 0.387 56.811 56.400 0.039 0.000 0.713 328 E CB -1.119 28.598 29.700 0.028 0.000 1.178 328 E HN 0.446 nan 8.360 nan 0.000 0.370 329 N N 0.597 119.340 118.700 0.073 0.000 2.466 329 N HA 0.472 5.212 4.740 -0.001 0.000 0.294 329 N C -0.725 174.834 175.510 0.081 0.000 1.129 329 N CA -0.733 52.378 53.050 0.101 0.000 0.931 329 N CB 1.587 40.179 38.487 0.174 0.000 1.193 329 N HN 0.016 nan 8.380 nan 0.000 0.500 330 L N 2.488 123.760 121.223 0.083 0.000 2.298 330 L HA 0.493 4.832 4.340 -0.001 0.000 0.284 330 L C -1.187 175.716 176.870 0.056 0.000 1.013 330 L CA -0.363 54.513 54.840 0.059 0.000 0.824 330 L CB 0.496 42.584 42.059 0.048 0.000 1.221 330 L HN 0.375 nan 8.230 nan 0.000 0.418 331 I N 4.966 125.558 120.570 0.037 0.000 2.437 331 I HA 0.445 4.614 4.170 -0.001 0.000 0.279 331 I C -0.001 176.125 176.117 0.016 0.000 1.028 331 I CA -0.105 61.203 61.300 0.014 0.000 1.142 331 I CB 0.780 38.781 38.000 0.001 0.000 1.266 331 I HN 0.634 nan 8.210 nan 0.000 0.461 332 T N 3.549 118.108 114.554 0.008 0.000 2.868 332 T HA 0.627 4.977 4.350 -0.001 0.000 0.306 332 T C 0.052 174.751 174.700 -0.002 0.000 1.224 332 T CA 0.389 62.495 62.100 0.011 0.000 1.012 332 T CB 1.577 70.457 68.868 0.019 0.000 1.221 332 T HN 0.836 nan 8.240 nan 0.000 0.499 333 A N 2.551 125.371 122.820 0.001 0.000 2.822 333 A HA -0.125 4.194 4.320 -0.001 0.000 0.287 333 A C 0.047 177.622 177.584 -0.015 0.000 1.479 333 A CA 0.842 52.878 52.037 -0.001 0.000 0.779 333 A CB -2.431 16.571 19.000 0.004 0.000 1.022 333 A HN 0.728 nan 8.150 nan 0.000 0.532 334 N N 0.121 118.794 118.700 -0.044 0.000 2.370 334 N HA 0.390 5.129 4.740 -0.001 0.000 0.303 334 N C -0.760 174.697 175.510 -0.088 0.000 1.103 334 N CA -0.471 52.540 53.050 -0.065 0.000 0.848 334 N CB 0.933 39.354 38.487 -0.109 0.000 1.235 334 N HN 0.465 nan 8.380 nan 0.000 0.496 335 H N 2.114 121.099 119.070 -0.142 0.000 2.556 335 H HA 0.385 4.940 4.556 -0.001 0.000 0.310 335 H C -0.761 174.441 175.328 -0.211 0.000 1.057 335 H CA -0.276 55.680 56.048 -0.152 0.000 1.264 335 H CB 0.422 30.132 29.762 -0.087 0.000 1.404 335 H HN 0.471 nan 8.280 nan 0.000 0.462 336 I N 5.915 126.286 120.570 -0.332 0.000 2.354 336 I HA 0.191 4.361 4.170 -0.001 0.000 0.286 336 I C -0.033 175.992 176.117 -0.154 0.000 1.007 336 I CA -0.721 60.389 61.300 -0.316 0.000 1.167 336 I CB 0.956 38.513 38.000 -0.738 0.000 1.320 336 I HN 0.307 nan 8.210 nan 0.000 0.458 337 R N 6.115 126.627 120.500 0.020 0.000 2.360 337 R HA 0.546 4.886 4.340 -0.001 0.000 0.318 337 R C -0.987 175.331 176.300 0.029 0.000 0.950 337 R CA -0.757 55.385 56.100 0.069 0.000 0.837 337 R CB 0.874 31.257 30.300 0.138 0.000 1.165 337 R HN 0.562 nan 8.270 nan 0.000 0.458 338 R N 2.440 122.968 120.500 0.046 0.000 2.393 338 R HA 0.683 5.022 4.340 -0.001 0.000 0.310 338 R C -1.064 175.160 176.300 -0.128 0.000 0.968 338 R CA -0.106 55.992 56.100 -0.003 0.000 0.867 338 R CB 1.559 31.922 30.300 0.104 0.000 1.124 338 R HN 0.791 nan 8.270 nan 0.000 0.450 339 T N 1.784 116.305 114.554 -0.056 0.000 2.645 339 T HA 0.429 4.778 4.350 -0.001 0.000 0.300 339 T C -1.487 173.205 174.700 -0.014 0.000 1.210 339 T CA -0.878 61.177 62.100 -0.074 0.000 1.034 339 T CB 0.588 69.474 68.868 0.031 0.000 1.537 339 T HN 0.765 nan 8.240 nan 0.000 0.492 340 N N 1.526 120.161 118.700 -0.108 0.000 2.487 340 N HA 0.327 5.067 4.740 -0.001 0.000 0.292 340 N C -0.549 174.566 175.510 -0.658 0.000 1.108 340 N CA -0.508 52.402 53.050 -0.233 0.000 0.956 340 N CB 1.275 39.663 38.487 -0.166 0.000 1.176 340 N HN 0.679 nan 8.380 nan 0.000 0.484 341 E N 0.172 119.812 120.200 -0.934 0.000 2.480 341 E HA 0.165 4.514 4.350 -0.001 0.000 0.258 341 E C 0.764 176.938 176.600 -0.709 0.000 0.984 341 E CA 0.326 55.845 56.400 -1.467 0.000 0.930 341 E CB 0.043 29.401 29.700 -0.570 0.000 0.936 341 E HN 0.753 nan 8.360 nan 0.000 0.466 342 G N 3.854 112.301 108.800 -0.589 0.000 3.044 342 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.223 342 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.223 342 G C -0.659 174.300 174.900 0.098 0.000 1.123 342 G CA -0.183 44.832 45.100 -0.143 0.000 0.765 342 G HN 0.533 nan 8.290 nan 0.000 0.546 343 Y N 2.081 122.395 120.300 0.023 0.000 2.454 343 Y HA 0.423 4.973 4.550 -0.001 0.000 0.345 343 Y C -1.557 174.423 175.900 0.134 0.000 0.970 343 Y CA -3.402 54.782 58.100 0.140 0.000 1.204 343 Y CB 1.944 40.577 38.460 0.288 0.000 1.122 343 Y HN -0.058 nan 8.280 nan 0.000 0.514 344 P HA -0.257 nan 4.420 nan 0.000 0.222 344 P C -1.299 175.842 177.300 -0.266 0.000 1.159 344 P CA 2.657 65.668 63.100 -0.149 0.000 0.920 344 P CB -0.593 31.016 31.700 -0.152 0.000 0.793 345 P HA -0.161 nan 4.420 nan 0.000 0.217 345 P C 0.817 177.664 177.300 -0.754 0.000 1.148 345 P CA 1.441 64.129 63.100 -0.687 0.000 0.834 345 P CB -0.473 30.645 31.700 -0.970 0.000 0.783 346 F N -2.669 117.266 119.950 -0.025 0.000 2.678 346 F HA 0.244 4.771 4.527 -0.001 0.000 0.305 346 F C 1.167 177.001 175.800 0.057 0.000 1.090 346 F CA -0.653 57.398 58.000 0.084 0.000 1.272 346 F CB -0.451 38.679 39.000 0.216 0.000 1.060 346 F HN -0.227 nan 8.300 nan 0.000 0.576 347 I N 0.523 121.146 120.570 0.088 0.000 2.648 347 I HA 0.223 4.392 4.170 -0.001 0.000 0.284 347 I C 1.464 177.610 176.117 0.049 0.000 1.153 347 I CA 0.986 62.316 61.300 0.049 0.000 1.426 347 I CB 0.226 38.221 38.000 -0.008 0.000 1.381 347 I HN 0.450 nan 8.210 nan 0.000 0.571 348 G N 4.444 113.281 108.800 0.062 0.000 2.194 348 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.236 348 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.236 348 G C 0.296 175.244 174.900 0.080 0.000 0.987 348 G CA -0.141 44.992 45.100 0.053 0.000 0.635 348 G HN 0.608 nan 8.290 nan 0.000 0.520 349 R N 0.587 121.173 120.500 0.143 0.000 2.486 349 R HA 0.656 4.995 4.340 -0.001 0.000 0.286 349 R C 0.793 177.175 176.300 0.138 0.000 0.999 349 R CA 0.633 56.814 56.100 0.136 0.000 0.993 349 R CB 1.058 31.485 30.300 0.211 0.000 1.084 349 R HN 0.494 nan 8.270 nan 0.000 0.487 350 G N 0.793 109.564 108.800 -0.049 0.000 3.086 350 G HA2 0.145 4.105 3.960 -0.001 0.000 0.282 350 G HA3 0.145 4.105 3.960 -0.001 0.000 0.282 350 G C -0.765 173.809 174.900 -0.543 0.000 1.343 350 G CA -0.560 44.388 45.100 -0.253 0.000 0.895 350 G HN 0.714 nan 8.290 nan 0.000 0.557 351 N N -1.419 116.944 118.700 -0.562 0.000 2.200 351 N HA 0.245 4.985 4.740 -0.001 0.000 0.224 351 N C 1.296 176.641 175.510 -0.275 0.000 1.179 351 N CA 0.780 53.549 53.050 -0.469 0.000 0.877 351 N CB 0.773 38.943 38.487 -0.528 0.000 1.072 351 N HN 1.673 nan 8.380 nan 0.000 0.519 352 G N 0.416 109.096 108.800 -0.201 0.000 2.184 352 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 352 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 352 G C -0.372 174.445 174.900 -0.139 0.000 0.975 352 G CA 0.601 45.616 45.100 -0.141 0.000 0.642 352 G HN 0.352 nan 8.290 nan 0.000 0.536 353 L N 1.071 122.192 121.223 -0.169 0.000 2.344 353 L HA 0.616 4.956 4.340 -0.001 0.000 0.272 353 L C 0.392 177.243 176.870 -0.031 0.000 1.035 353 L CA -0.896 53.840 54.840 -0.173 0.000 0.807 353 L CB 1.291 43.113 42.059 -0.395 0.000 1.237 353 L HN 0.355 nan 8.230 nan 0.000 0.442 354 D N -1.262 119.160 120.400 0.036 0.000 2.440 354 D HA 0.091 4.730 4.640 -0.001 0.000 0.258 354 D C 0.062 176.454 176.300 0.154 0.000 1.092 354 D CA -0.619 53.435 54.000 0.091 0.000 1.016 354 D CB 0.767 41.617 40.800 0.083 0.000 1.141 354 D HN 0.370 nan 8.370 nan 0.000 0.552 355 D N -0.539 119.954 120.400 0.155 0.000 2.378 355 D HA -0.001 4.638 4.640 -0.001 0.000 0.227 355 D C 1.148 177.538 176.300 0.151 0.000 1.012 355 D CA 0.402 54.509 54.000 0.179 0.000 0.905 355 D CB 0.285 41.191 40.800 0.177 0.000 0.895 355 D HN 0.330 nan 8.370 nan 0.000 0.532 356 L N -0.406 120.910 121.223 0.156 0.000 2.607 356 L HA 0.018 4.357 4.340 -0.001 0.000 0.228 356 L C 1.815 178.796 176.870 0.184 0.000 1.123 356 L CA -0.111 54.808 54.840 0.132 0.000 0.890 356 L CB 0.017 42.140 42.059 0.107 0.000 1.103 356 L HN -0.015 nan 8.230 nan 0.000 0.468 357 Y N 1.429 121.796 120.300 0.112 0.000 2.314 357 Y HA 0.171 4.720 4.550 -0.001 0.000 0.293 357 Y C 1.328 177.357 175.900 0.216 0.000 1.129 357 Y CA 0.753 58.955 58.100 0.169 0.000 1.201 357 Y CB 0.186 38.706 38.460 0.100 0.000 0.999 357 Y HN 0.111 nan 8.280 nan 0.000 0.541 358 G N -0.864 108.090 108.800 0.256 0.000 2.785 358 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 358 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 358 G C 0.243 175.296 174.900 0.255 0.000 1.155 358 G CA -0.455 44.743 45.100 0.163 0.000 0.760 358 G HN 0.204 nan 8.290 nan 0.000 0.624 359 V N 0.790 120.846 119.914 0.236 0.000 2.427 359 V HA -0.022 4.097 4.120 -0.001 0.000 0.248 359 V C 1.629 177.876 176.094 0.255 0.000 1.051 359 V CA 1.970 64.440 62.300 0.283 0.000 1.048 359 V CB -0.249 31.789 31.823 0.358 0.000 0.666 359 V HN 0.853 nan 8.190 nan 0.000 0.456 360 V N 0.789 120.846 119.914 0.239 0.000 2.407 360 V HA 0.395 4.515 4.120 -0.001 0.000 0.291 360 V C -0.568 175.587 176.094 0.102 0.000 1.018 360 V CA -0.653 61.756 62.300 0.181 0.000 0.842 360 V CB 1.413 33.379 31.823 0.238 0.000 0.996 360 V HN 0.432 nan 8.190 nan 0.000 0.426 361 H N 6.385 125.433 119.070 -0.038 0.000 2.551 361 H HA 0.537 5.092 4.556 -0.001 0.000 0.321 361 H C -1.456 173.809 175.328 -0.106 0.000 1.028 361 H CA -0.649 55.296 56.048 -0.172 0.000 1.215 361 H CB 1.520 31.039 29.762 -0.406 0.000 1.414 361 H HN 0.404 nan 8.280 nan 0.000 0.480 362 I N 3.969 124.362 120.570 -0.295 0.000 2.436 362 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 362 I C -0.116 175.890 176.117 -0.186 0.000 1.010 362 I CA -0.755 60.461 61.300 -0.140 0.000 1.098 362 I CB 1.183 39.132 38.000 -0.085 0.000 1.266 362 I HN 0.620 nan 8.210 nan 0.000 0.434 363 A N 4.567 127.360 122.820 -0.044 0.000 2.466 363 A HA 0.897 5.216 4.320 -0.001 0.000 0.291 363 A C 0.064 177.661 177.584 0.022 0.000 1.234 363 A CA -0.094 51.933 52.037 -0.018 0.000 0.752 363 A CB 1.067 20.101 19.000 0.057 0.000 1.153 363 A HN 1.080 nan 8.150 nan 0.000 0.458 364 G N 1.053 109.857 108.800 0.007 0.000 2.327 364 G HA2 0.467 4.427 3.960 -0.001 0.000 0.291 364 G HA3 0.467 4.427 3.960 -0.001 0.000 0.291 364 G C -2.173 172.736 174.900 0.015 0.000 1.290 364 G CA -0.697 44.417 45.100 0.023 0.000 0.857 364 G HN 0.477 nan 8.290 nan 0.000 0.520 365 D N 0.180 120.594 120.400 0.023 0.000 2.350 365 D HA 0.403 5.043 4.640 -0.001 0.000 0.238 365 D C 0.217 176.533 176.300 0.027 0.000 0.989 365 D CA -0.703 53.311 54.000 0.022 0.000 0.921 365 D CB 1.381 42.196 40.800 0.025 0.000 1.297 365 D HN 0.463 nan 8.370 nan 0.000 0.490 366 N N 0.902 119.618 118.700 0.027 0.000 2.696 366 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 366 N C -0.688 174.839 175.510 0.029 0.000 1.090 366 N CA 0.640 53.706 53.050 0.027 0.000 0.716 366 N CB -0.827 37.675 38.487 0.026 0.000 1.020 366 N HN 0.438 nan 8.380 nan 0.000 0.548 367 N N 0.763 119.481 118.700 0.029 0.000 2.518 367 N HA 0.310 5.050 4.740 -0.001 0.000 0.283 367 N C -0.009 175.519 175.510 0.029 0.000 1.119 367 N CA -0.344 52.727 53.050 0.036 0.000 0.983 367 N CB 1.670 40.181 38.487 0.040 0.000 1.139 367 N HN 0.157 nan 8.380 nan 0.000 0.465 368 L N 3.059 124.302 121.223 0.033 0.000 2.295 368 L HA 0.483 4.822 4.340 -0.001 0.000 0.281 368 L C -1.274 175.616 176.870 0.034 0.000 1.018 368 L CA -0.455 54.403 54.840 0.030 0.000 0.841 368 L CB 0.472 42.547 42.059 0.028 0.000 1.218 368 L HN 0.349 nan 8.230 nan 0.000 0.424 369 I N 5.151 125.742 120.570 0.035 0.000 2.330 369 I HA 0.582 4.751 4.170 -0.001 0.000 0.286 369 I C 0.029 176.182 176.117 0.059 0.000 1.025 369 I CA 0.331 61.662 61.300 0.052 0.000 1.197 369 I CB 1.063 39.100 38.000 0.062 0.000 1.358 369 I HN 0.708 nan 8.210 nan 0.000 0.467 370 S N 2.333 118.068 115.700 0.059 0.000 2.638 370 S HA 0.582 5.051 4.470 -0.001 0.000 0.274 370 S C -0.269 174.366 174.600 0.058 0.000 1.157 370 S CA -0.889 57.346 58.200 0.059 0.000 0.826 370 S CB 1.474 64.697 63.200 0.039 0.000 1.139 370 S HN 0.581 nan 8.310 nan 0.000 0.474 371 D N 0.475 120.909 120.400 0.058 0.000 2.701 371 D HA -0.156 4.483 4.640 -0.001 0.000 0.235 371 D C -0.795 175.532 176.300 0.045 0.000 1.155 371 D CA 0.958 54.986 54.000 0.048 0.000 0.649 371 D CB -1.622 39.195 40.800 0.030 0.000 1.050 371 D HN 0.547 nan 8.370 nan 0.000 0.425 372 N N 0.193 118.941 118.700 0.079 0.000 2.384 372 N HA 0.530 5.269 4.740 -0.001 0.000 0.301 372 N C -0.530 175.009 175.510 0.049 0.000 1.133 372 N CA -0.605 52.456 53.050 0.019 0.000 0.853 372 N CB 1.636 40.131 38.487 0.014 0.000 1.241 372 N HN 0.213 nan 8.380 nan 0.000 0.502 373 L N 1.932 123.069 121.223 -0.143 0.000 2.298 373 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 373 L C -1.338 175.309 176.870 -0.370 0.000 1.013 373 L CA -0.670 54.078 54.840 -0.153 0.000 0.824 373 L CB 0.394 42.311 42.059 -0.235 0.000 1.221 373 L HN 0.351 nan 8.230 nan 0.000 0.418 374 F N 4.164 123.957 119.950 -0.262 0.000 2.385 374 F HA 0.537 5.063 4.527 -0.001 0.000 0.360 374 F C 0.565 176.247 175.800 -0.197 0.000 1.122 374 F CA -0.510 57.363 58.000 -0.213 0.000 1.090 374 F CB 1.701 40.596 39.000 -0.174 0.000 1.150 374 F HN 0.464 nan 8.300 nan 0.000 0.472 375 A N 4.583 127.408 122.820 0.009 0.000 2.328 375 A HA 0.497 4.816 4.320 -0.001 0.000 0.318 375 A C -1.807 175.869 177.584 0.152 0.000 1.347 375 A CA -0.524 51.550 52.037 0.062 0.000 0.842 375 A CB -0.083 18.974 19.000 0.094 0.000 1.148 375 A HN 0.652 nan 8.150 nan 0.000 0.499 376 Y N 2.701 123.019 120.300 0.030 0.000 2.334 376 Y HA 0.467 5.017 4.550 -0.001 0.000 0.336 376 Y C -0.237 175.688 175.900 0.041 0.000 0.960 376 Y CA -0.678 57.451 58.100 0.049 0.000 1.164 376 Y CB 1.186 39.677 38.460 0.052 0.000 1.155 376 Y HN 0.678 nan 8.280 nan 0.000 0.478 377 N N 6.053 124.630 118.700 -0.205 0.000 2.623 377 N HA 0.529 5.268 4.740 -0.001 0.000 0.256 377 N C -2.216 173.131 175.510 -0.271 0.000 1.045 377 N CA -0.302 52.674 53.050 -0.123 0.000 0.863 377 N CB 0.922 39.386 38.487 -0.038 0.000 1.182 377 N HN 0.381 nan 8.380 nan 0.000 0.523 378 V N 3.887 123.652 119.914 -0.250 0.000 2.623 378 V HA 0.415 4.534 4.120 -0.001 0.000 0.304 378 V C -2.299 173.798 176.094 0.005 0.000 1.054 378 V CA -1.682 60.506 62.300 -0.187 0.000 0.882 378 V CB 1.987 33.604 31.823 -0.343 0.000 1.002 378 V HN 0.567 nan 8.190 nan 0.000 0.424 379 P HA 0.074 nan 4.420 nan 0.000 0.260 379 P C -2.008 175.325 177.300 0.055 0.000 1.172 379 P CA -0.537 62.578 63.100 0.025 0.000 0.760 379 P CB 0.303 32.007 31.700 0.006 0.000 0.773 380 P HA -0.269 nan 4.420 nan 0.000 0.218 380 P C 1.102 178.437 177.300 0.059 0.000 1.152 380 P CA 2.068 65.209 63.100 0.068 0.000 0.857 380 P CB -0.246 31.485 31.700 0.053 0.000 0.787 381 A N -1.291 121.555 122.820 0.043 0.000 2.168 381 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 381 A C 1.765 179.372 177.584 0.039 0.000 1.152 381 A CA 1.246 53.305 52.037 0.036 0.000 0.716 381 A CB -0.857 18.158 19.000 0.025 0.000 0.794 381 A HN 0.159 nan 8.150 nan 0.000 0.465 382 N N -0.440 118.288 118.700 0.046 0.000 2.236 382 N HA 0.190 4.929 4.740 -0.001 0.000 0.196 382 N C -0.050 175.506 175.510 0.077 0.000 1.114 382 N CA 0.096 53.175 53.050 0.049 0.000 0.859 382 N CB 0.288 38.793 38.487 0.031 0.000 0.982 382 N HN 0.443 nan 8.380 nan 0.000 0.493 383 I N 1.502 122.127 120.570 0.091 0.000 2.452 383 I HA 0.152 4.321 4.170 -0.001 0.000 0.287 383 I C 0.299 176.471 176.117 0.091 0.000 1.079 383 I CA -0.432 60.939 61.300 0.118 0.000 1.387 383 I CB 0.757 38.838 38.000 0.135 0.000 1.404 383 I HN -0.071 nan 8.210 nan 0.000 0.522 384 A N 9.034 131.913 122.820 0.099 0.000 2.260 384 A HA 0.684 5.003 4.320 -0.001 0.000 0.314 384 A C -2.582 175.049 177.584 0.079 0.000 1.257 384 A CA -1.566 50.518 52.037 0.078 0.000 0.871 384 A CB 0.467 19.511 19.000 0.075 0.000 1.166 384 A HN 0.364 nan 8.150 nan 0.000 0.522 385 P HA 0.363 nan 4.420 nan 0.000 0.282 385 P C -0.078 177.249 177.300 0.046 0.000 1.249 385 P CA -0.095 63.033 63.100 0.048 0.000 0.806 385 P CB 1.300 33.024 31.700 0.041 0.000 0.984 386 A N 2.748 125.592 122.820 0.039 0.000 2.580 386 A HA 0.352 4.671 4.320 -0.001 0.000 0.244 386 A C 1.551 179.155 177.584 0.033 0.000 1.045 386 A CA 1.243 53.302 52.037 0.036 0.000 0.761 386 A CB -1.578 17.440 19.000 0.029 0.000 0.962 386 A HN 0.867 nan 8.150 nan 0.000 0.512 387 G N 1.074 109.895 108.800 0.034 0.000 2.268 387 G HA2 0.124 4.083 3.960 -0.001 0.000 0.240 387 G HA3 0.124 4.083 3.960 -0.001 0.000 0.240 387 G C 0.715 175.633 174.900 0.030 0.000 1.010 387 G CA 0.569 45.687 45.100 0.029 0.000 0.618 387 G HN 2.276 nan 8.290 nan 0.000 0.516 388 A N 0.287 123.128 122.820 0.036 0.000 2.386 388 A HA 0.643 4.963 4.320 -0.001 0.000 0.248 388 A C 0.478 178.079 177.584 0.028 0.000 1.082 388 A CA 0.335 52.393 52.037 0.035 0.000 0.789 388 A CB 0.301 19.327 19.000 0.043 0.000 1.025 388 A HN 0.481 nan 8.150 nan 0.000 0.490 389 Q N 1.077 120.884 119.800 0.012 0.000 2.296 389 Q HA 0.281 4.621 4.340 -0.001 0.000 0.257 389 Q C -2.344 173.634 176.000 -0.038 0.000 0.942 389 Q CA -1.644 54.150 55.803 -0.015 0.000 0.939 389 Q CB 0.850 29.573 28.738 -0.026 0.000 1.198 389 Q HN 0.432 nan 8.270 nan 0.000 0.429 390 P HA -0.024 nan 4.420 nan 0.000 0.265 390 P C -0.963 176.227 177.300 -0.185 0.000 1.193 390 P CA 0.340 63.335 63.100 -0.176 0.000 0.765 390 P CB 0.645 32.036 31.700 -0.514 0.000 0.823 391 T N 4.117 118.610 114.554 -0.102 0.000 2.749 391 T HA 0.123 4.472 4.350 -0.001 0.000 0.287 391 T C 1.090 175.729 174.700 -0.101 0.000 0.970 391 T CA -0.403 61.646 62.100 -0.086 0.000 0.980 391 T CB 0.921 69.776 68.868 -0.022 0.000 0.924 391 T HN 0.298 nan 8.240 nan 0.000 0.456 392 Q N 2.239 121.929 119.800 -0.184 0.000 2.008 392 Q HA 0.208 4.548 4.340 -0.001 0.000 0.196 392 Q C 0.540 176.427 176.000 -0.189 0.000 0.973 392 Q CA 1.190 56.847 55.803 -0.244 0.000 0.826 392 Q CB 0.193 28.575 28.738 -0.594 0.000 0.894 392 Q HN 0.651 nan 8.270 nan 0.000 0.439 393 I N 1.491 121.917 120.570 -0.241 0.000 2.410 393 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 393 I C -1.031 175.014 176.117 -0.119 0.000 1.009 393 I CA -0.929 60.282 61.300 -0.149 0.000 1.111 393 I CB 1.867 39.754 38.000 -0.189 0.000 1.262 393 I HN -0.012 nan 8.210 nan 0.000 0.443 394 L N 8.373 129.525 121.223 -0.118 0.000 2.305 394 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 394 L C -0.718 176.003 176.870 -0.249 0.000 1.013 394 L CA -0.230 54.508 54.840 -0.169 0.000 0.819 394 L CB 1.124 43.071 42.059 -0.188 0.000 1.227 394 L HN 0.356 nan 8.230 nan 0.000 0.417 395 I N 6.354 126.813 120.570 -0.185 0.000 2.316 395 I HA 0.240 4.409 4.170 -0.001 0.000 0.286 395 I C 1.432 177.439 176.117 -0.183 0.000 1.107 395 I CA -0.055 61.141 61.300 -0.174 0.000 1.219 395 I CB 0.186 38.124 38.000 -0.104 0.000 1.455 395 I HN 0.848 nan 8.210 nan 0.000 0.498 396 A N 4.822 127.458 122.820 -0.306 0.000 1.908 396 A HA 0.193 4.512 4.320 -0.001 0.000 0.218 396 A C 1.191 178.707 177.584 -0.113 0.000 1.181 396 A CA 1.516 53.404 52.037 -0.248 0.000 0.627 396 A CB -0.207 18.558 19.000 -0.391 0.000 0.818 396 A HN 0.719 nan 8.150 nan 0.000 0.445 397 G N -4.436 104.305 108.800 -0.098 0.000 2.547 397 G HA2 0.631 4.590 3.960 -0.001 0.000 0.291 397 G HA3 0.631 4.590 3.960 -0.001 0.000 0.291 397 G C -0.337 174.535 174.900 -0.045 0.000 1.471 397 G CA 0.065 45.133 45.100 -0.053 0.000 0.798 397 G HN 1.832 nan 8.290 nan 0.000 0.504 398 G N -0.640 108.140 108.800 -0.033 0.000 2.362 398 G HA2 0.466 4.425 3.960 -0.001 0.000 0.656 398 G HA3 0.466 4.425 3.960 -0.001 0.000 0.656 398 G C -1.656 173.230 174.900 -0.023 0.000 1.376 398 G CA 0.030 45.118 45.100 -0.021 0.000 0.971 398 G HN 1.067 nan 8.290 nan 0.000 0.636 399 D N -0.492 119.908 120.400 -0.000 0.000 2.350 399 D HA 0.751 5.391 4.640 -0.001 0.000 0.245 399 D C 0.800 177.126 176.300 0.044 0.000 1.036 399 D CA 1.035 55.047 54.000 0.022 0.000 0.848 399 D CB 1.470 42.302 40.800 0.054 0.000 1.307 399 D HN 2.131 nan 8.370 nan 0.000 0.469 400 A N 2.628 125.491 122.820 0.071 0.000 2.899 400 A HA -0.240 4.079 4.320 -0.001 0.000 0.257 400 A C 0.199 177.804 177.584 0.036 0.000 1.335 400 A CA 0.459 52.537 52.037 0.068 0.000 0.924 400 A CB -2.444 16.592 19.000 0.061 0.000 1.105 400 A HN 0.658 nan 8.150 nan 0.000 0.765 401 N N -0.542 118.169 118.700 0.019 0.000 2.441 401 N HA 0.363 5.102 4.740 -0.001 0.000 0.251 401 N C -0.248 175.267 175.510 0.008 0.000 1.242 401 N CA 0.813 53.868 53.050 0.009 0.000 0.898 401 N CB 1.058 39.541 38.487 -0.008 0.000 1.100 401 N HN 0.342 nan 8.380 nan 0.000 0.443 402 V N 2.010 121.930 119.914 0.009 0.000 2.483 402 V HA 0.291 4.410 4.120 -0.001 0.000 0.297 402 V C -0.179 175.919 176.094 0.007 0.000 1.027 402 V CA -0.759 61.546 62.300 0.008 0.000 0.855 402 V CB 1.989 33.820 31.823 0.013 0.000 0.995 402 V HN 0.288 nan 8.190 nan 0.000 0.424 403 V N 4.286 124.200 119.914 0.000 0.000 2.349 403 V HA 0.867 4.987 4.120 -0.001 0.000 0.284 403 V C 0.192 176.289 176.094 0.005 0.000 1.014 403 V CA -0.266 62.035 62.300 0.001 0.000 0.826 403 V CB 1.377 33.188 31.823 -0.020 0.000 1.009 403 V HN 1.005 nan 8.190 nan 0.000 0.431 404 A N 3.873 126.704 122.820 0.019 0.000 2.454 404 A HA 0.841 5.160 4.320 -0.001 0.000 0.302 404 A C -0.370 177.235 177.584 0.035 0.000 1.079 404 A CA -1.009 51.041 52.037 0.021 0.000 0.731 404 A CB 1.356 20.366 19.000 0.017 0.000 1.299 404 A HN 1.406 nan 8.150 nan 0.000 0.413 405 L N 1.255 122.499 121.223 0.035 0.000 3.887 405 L HA -0.178 4.161 4.340 -0.001 0.000 0.546 405 L C -1.087 175.828 176.870 0.076 0.000 1.196 405 L CA 0.617 55.485 54.840 0.046 0.000 0.777 405 L CB -1.487 40.592 42.059 0.034 0.000 1.346 405 L HN 0.699 nan 8.230 nan 0.000 0.810 406 N N 2.058 120.810 118.700 0.087 0.000 2.483 406 N HA 0.230 4.969 4.740 -0.001 0.000 0.267 406 N C -0.694 174.894 175.510 0.130 0.000 0.998 406 N CA -0.511 52.619 53.050 0.133 0.000 0.918 406 N CB 1.082 39.616 38.487 0.077 0.000 1.215 406 N HN 0.517 nan 8.380 nan 0.000 0.500 407 H N 2.268 121.372 119.070 0.057 0.000 2.620 407 H HA 0.311 4.866 4.556 -0.001 0.000 0.313 407 H C -0.838 174.476 175.328 -0.023 0.000 1.075 407 H CA -0.376 55.676 56.048 0.006 0.000 1.397 407 H CB 1.011 30.780 29.762 0.013 0.000 1.446 407 H HN 0.098 nan 8.280 nan 0.000 0.493 408 V N 6.269 125.887 119.914 -0.494 0.000 2.513 408 V HA 0.258 4.377 4.120 -0.001 0.000 0.299 408 V C -0.373 175.376 176.094 -0.575 0.000 1.035 408 V CA -0.735 61.212 62.300 -0.590 0.000 0.889 408 V CB 1.770 32.928 31.823 -1.109 0.000 0.988 408 V HN 0.523 nan 8.190 nan 0.000 0.440 409 V N 3.881 123.591 119.914 -0.340 0.000 2.482 409 V HA 0.760 4.879 4.120 -0.001 0.000 0.295 409 V C -0.295 175.783 176.094 -0.027 0.000 1.026 409 V CA -0.273 61.916 62.300 -0.186 0.000 0.856 409 V CB 1.843 33.579 31.823 -0.145 0.000 1.001 409 V HN 1.044 nan 8.190 nan 0.000 0.424 410 S N 1.397 117.110 115.700 0.021 0.000 2.556 410 S HA 0.437 4.907 4.470 -0.001 0.000 0.271 410 S C 0.251 174.918 174.600 0.112 0.000 1.135 410 S CA -0.394 57.879 58.200 0.122 0.000 0.858 410 S CB 2.065 65.327 63.200 0.104 0.000 1.114 410 S HN 0.747 nan 8.310 nan 0.000 0.468 411 D N 0.605 121.097 120.400 0.154 0.000 2.317 411 D HA -0.019 4.620 4.640 -0.001 0.000 0.211 411 D C 1.056 177.416 176.300 0.099 0.000 0.966 411 D CA 0.932 54.998 54.000 0.109 0.000 0.876 411 D CB -0.408 40.453 40.800 0.102 0.000 0.927 411 D HN 0.625 nan 8.370 nan 0.000 0.519 412 V N -3.354 116.629 119.914 0.116 0.000 3.155 412 V HA 0.811 4.930 4.120 -0.001 0.000 0.313 412 V C -0.110 176.007 176.094 0.039 0.000 1.162 412 V CA -1.261 61.086 62.300 0.077 0.000 1.048 412 V CB 1.214 33.095 31.823 0.097 0.000 1.092 412 V HN 0.121 nan 8.190 nan 0.000 0.447 413 A N 1.335 124.168 122.820 0.021 0.000 2.488 413 A HA 0.638 4.957 4.320 -0.001 0.000 0.249 413 A C 0.348 177.918 177.584 -0.024 0.000 1.083 413 A CA 0.727 52.764 52.037 0.001 0.000 0.768 413 A CB -0.146 18.851 19.000 -0.006 0.000 1.017 413 A HN 1.726 nan 8.150 nan 0.000 0.496 414 S N 1.600 117.285 115.700 -0.026 0.000 2.546 414 S HA 0.483 4.952 4.470 -0.001 0.000 0.274 414 S C -1.214 173.377 174.600 -0.016 0.000 1.121 414 S CA -0.700 57.463 58.200 -0.062 0.000 0.887 414 S CB 1.341 64.455 63.200 -0.143 0.000 1.094 414 S HN 0.648 nan 8.310 nan 0.000 0.474 415 Q N 2.815 122.581 119.800 -0.056 0.000 2.377 415 Q HA 0.283 4.623 4.340 -0.001 0.000 0.249 415 Q C 0.912 176.898 176.000 -0.022 0.000 1.005 415 Q CA 0.014 55.775 55.803 -0.070 0.000 0.912 415 Q CB 0.409 29.095 28.738 -0.087 0.000 1.223 415 Q HN 0.868 nan 8.270 nan 0.000 0.459 416 H N 0.219 119.170 119.070 -0.198 0.000 2.352 416 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 416 H C 0.215 175.379 175.328 -0.273 0.000 1.097 416 H CA 0.720 56.612 56.048 -0.261 0.000 1.311 416 H CB 0.734 30.365 29.762 -0.220 0.000 1.377 416 H HN 0.180 nan 8.280 nan 0.000 0.504 417 V N 1.210 121.082 119.914 -0.071 0.000 2.760 417 V HA 0.279 4.399 4.120 -0.001 0.000 0.309 417 V C -0.668 175.351 176.094 -0.125 0.000 1.077 417 V CA -0.772 61.459 62.300 -0.115 0.000 0.910 417 V CB 2.727 34.489 31.823 -0.102 0.000 1.008 417 V HN -0.104 nan 8.190 nan 0.000 0.424 418 V N 5.346 125.189 119.914 -0.119 0.000 2.577 418 V HA 0.509 4.628 4.120 -0.001 0.000 0.303 418 V C -0.904 175.131 176.094 -0.098 0.000 1.042 418 V CA -0.555 61.671 62.300 -0.124 0.000 0.872 418 V CB 1.987 33.771 31.823 -0.065 0.000 0.998 418 V HN 0.580 nan 8.190 nan 0.000 0.423 419 L N 3.614 124.768 121.223 -0.114 0.000 2.280 419 L HA 0.501 4.840 4.340 -0.001 0.000 0.287 419 L C -0.017 176.884 176.870 0.052 0.000 1.023 419 L CA -0.198 54.607 54.840 -0.059 0.000 0.819 419 L CB 1.046 43.060 42.059 -0.076 0.000 1.212 419 L HN 0.692 nan 8.230 nan 0.000 0.420 420 D N 2.371 122.821 120.400 0.083 0.000 2.368 420 D HA 0.228 4.868 4.640 -0.001 0.000 0.240 420 D C 1.189 177.562 176.300 0.120 0.000 1.169 420 D CA 0.195 54.293 54.000 0.164 0.000 0.906 420 D CB 1.510 42.330 40.800 0.034 0.000 1.187 420 D HN 0.636 nan 8.370 nan 0.000 0.435 421 A N 1.883 124.763 122.820 0.100 0.000 2.186 421 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 421 A C 2.055 179.638 177.584 -0.002 0.000 1.159 421 A CA 1.438 53.504 52.037 0.049 0.000 0.680 421 A CB -0.360 18.626 19.000 -0.025 0.000 0.787 421 A HN 0.468 nan 8.150 nan 0.000 0.467 422 S N -0.506 115.186 115.700 -0.014 0.000 2.446 422 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 422 S C 1.294 175.868 174.600 -0.044 0.000 1.016 422 S CA 0.695 58.878 58.200 -0.029 0.000 0.943 422 S CB -0.382 62.802 63.200 -0.027 0.000 0.786 422 S HN 0.845 nan 8.310 nan 0.000 0.508 423 T N 2.315 116.843 114.554 -0.043 0.000 2.903 423 T HA 0.374 4.723 4.350 -0.001 0.000 0.314 423 T C -0.007 174.622 174.700 -0.118 0.000 1.078 423 T CA -0.266 61.793 62.100 -0.067 0.000 1.114 423 T CB 0.836 69.672 68.868 -0.054 0.000 0.987 423 T HN 0.263 nan 8.240 nan 0.000 0.548 424 T N -1.035 113.416 114.554 -0.172 0.000 2.933 424 T HA 0.414 4.764 4.350 -0.001 0.000 0.305 424 T C -0.386 174.122 174.700 -0.319 0.000 1.092 424 T CA -0.966 60.899 62.100 -0.392 0.000 1.008 424 T CB 0.946 69.458 68.868 -0.593 0.000 1.102 424 T HN 0.900 nan 8.240 nan 0.000 0.469 425 H N -0.756 118.309 119.070 -0.008 0.000 2.741 425 H HA -0.136 4.420 4.556 -0.001 0.000 0.305 425 H C 0.301 175.622 175.328 -0.012 0.000 1.169 425 H CA 0.734 56.777 56.048 -0.009 0.000 1.144 425 H CB -2.431 27.328 29.762 -0.006 0.000 1.397 425 H HN 0.733 nan 8.280 nan 0.000 0.409 426 S N 1.007 116.729 115.700 0.037 0.000 2.600 426 S HA 0.416 4.885 4.470 -0.001 0.000 0.265 426 S C 0.928 175.538 174.600 0.016 0.000 1.325 426 S CA -0.604 57.603 58.200 0.013 0.000 1.002 426 S CB 1.672 64.859 63.200 -0.022 0.000 0.921 426 S HN 0.191 nan 8.310 nan 0.000 0.554 427 K N 1.644 122.048 120.400 0.006 0.000 2.507 427 K HA 0.470 4.789 4.320 -0.001 0.000 0.252 427 K C -1.640 174.955 176.600 -0.009 0.000 0.943 427 K CA -0.492 55.796 56.287 0.002 0.000 0.808 427 K CB 1.890 34.395 32.500 0.008 0.000 1.142 427 K HN 0.351 nan 8.250 nan 0.000 0.426 428 V N 4.907 124.811 119.914 -0.017 0.000 2.376 428 V HA 0.470 4.590 4.120 -0.001 0.000 0.287 428 V C -0.410 175.674 176.094 -0.016 0.000 1.015 428 V CA -0.853 61.434 62.300 -0.022 0.000 0.834 428 V CB 1.251 33.051 31.823 -0.040 0.000 1.001 428 V HN 0.525 nan 8.190 nan 0.000 0.428 429 L N 3.627 124.845 121.223 -0.007 0.000 2.362 429 L HA 0.644 4.983 4.340 -0.001 0.000 0.275 429 L C -0.092 176.781 176.870 0.006 0.000 0.998 429 L CA -0.905 53.934 54.840 -0.002 0.000 0.820 429 L CB 1.729 43.789 42.059 0.002 0.000 1.270 429 L HN 0.542 nan 8.230 nan 0.000 0.415 430 D N 1.496 121.900 120.400 0.007 0.000 2.692 430 D HA -0.177 4.463 4.640 -0.001 0.000 0.233 430 D C 0.372 176.694 176.300 0.037 0.000 1.172 430 D CA 1.033 55.044 54.000 0.019 0.000 0.636 430 D CB -0.782 40.028 40.800 0.017 0.000 1.028 430 D HN 0.623 nan 8.370 nan 0.000 0.419 431 S N -0.622 115.100 115.700 0.036 0.000 2.855 431 S HA 0.530 4.999 4.470 -0.001 0.000 0.249 431 S C 0.650 175.328 174.600 0.130 0.000 1.033 431 S CA 0.051 58.285 58.200 0.056 0.000 1.038 431 S CB 1.664 64.867 63.200 0.006 0.000 0.960 431 S HN 0.840 nan 8.310 nan 0.000 0.548 432 G N 0.552 109.412 108.800 0.099 0.000 2.333 432 G HA2 0.179 4.138 3.960 -0.001 0.000 0.330 432 G HA3 0.179 4.138 3.960 -0.001 0.000 0.330 432 G C -0.741 174.108 174.900 -0.084 0.000 1.465 432 G CA -0.942 44.170 45.100 0.020 0.000 0.996 432 G HN 0.043 nan 8.290 nan 0.000 0.655 433 T N 0.666 115.129 114.554 -0.152 0.000 2.788 433 T HA 0.512 4.862 4.350 -0.001 0.000 0.287 433 T C 2.063 176.683 174.700 -0.134 0.000 1.007 433 T CA 0.768 62.800 62.100 -0.112 0.000 1.005 433 T CB 1.317 70.123 68.868 -0.102 0.000 1.012 433 T HN 1.648 nan 8.240 nan 0.000 0.530 434 A N 1.219 123.980 122.820 -0.098 0.000 1.978 434 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 434 A C 2.300 179.813 177.584 -0.119 0.000 1.170 434 A CA 2.019 53.998 52.037 -0.097 0.000 0.636 434 A CB -0.940 18.017 19.000 -0.072 0.000 0.810 434 A HN 0.821 nan 8.150 nan 0.000 0.448 435 S N -1.287 114.340 115.700 -0.123 0.000 2.593 435 S HA 0.056 4.526 4.470 -0.001 0.000 0.217 435 S C 1.191 175.686 174.600 -0.174 0.000 0.966 435 S CA 0.529 58.654 58.200 -0.126 0.000 0.914 435 S CB -0.073 63.070 63.200 -0.095 0.000 0.776 435 S HN 0.695 nan 8.310 nan 0.000 0.523 436 Q N 0.415 120.064 119.800 -0.252 0.000 2.219 436 Q HA 0.454 4.794 4.340 -0.001 0.000 0.209 436 Q C -0.501 175.313 176.000 -0.309 0.000 0.854 436 Q CA 0.114 55.679 55.803 -0.397 0.000 0.960 436 Q CB 0.546 28.782 28.738 -0.837 0.000 1.116 436 Q HN 0.579 nan 8.270 nan 0.000 0.500 437 I N 0.749 121.189 120.570 -0.215 0.000 2.447 437 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 437 I C -0.611 175.393 176.117 -0.189 0.000 1.023 437 I CA -0.527 60.667 61.300 -0.176 0.000 1.083 437 I CB 2.341 40.255 38.000 -0.144 0.000 1.245 437 I HN -0.190 nan 8.210 nan 0.000 0.434 438 T N 3.798 118.215 114.554 -0.228 0.000 2.770 438 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 438 T C -0.319 174.127 174.700 -0.424 0.000 0.988 438 T CA -0.453 61.437 62.100 -0.351 0.000 0.957 438 T CB 1.369 69.980 68.868 -0.429 0.000 0.930 438 T HN 0.502 nan 8.240 nan 0.000 0.443 439 S N 2.418 117.873 115.700 -0.408 0.000 2.596 439 S HA 0.417 4.886 4.470 -0.001 0.000 0.318 439 S C -0.444 173.964 174.600 -0.320 0.000 1.097 439 S CA -0.632 57.385 58.200 -0.305 0.000 1.080 439 S CB 0.270 63.374 63.200 -0.159 0.000 0.991 439 S HN 0.645 nan 8.310 nan 0.000 0.471 440 Y N 2.524 122.796 120.300 -0.046 0.000 2.493 440 Y HA 0.374 4.923 4.550 -0.001 0.000 0.275 440 Y C 1.415 177.288 175.900 -0.044 0.000 1.183 440 Y CA -0.192 57.883 58.100 -0.041 0.000 1.258 440 Y CB 0.151 38.587 38.460 -0.041 0.000 1.108 440 Y HN 0.526 nan 8.280 nan 0.000 0.521 441 S N -0.713 115.018 115.700 0.052 0.000 2.768 441 S HA 0.479 4.948 4.470 -0.001 0.000 0.300 441 S C 1.058 175.656 174.600 -0.003 0.000 1.122 441 S CA 0.055 58.262 58.200 0.012 0.000 0.995 441 S CB 0.998 64.181 63.200 -0.028 0.000 1.195 441 S HN 0.167 nan 8.310 nan 0.000 0.547 442 S N -0.506 115.187 115.700 -0.012 0.000 2.687 442 S HA 0.201 4.670 4.470 -0.001 0.000 0.247 442 S C -0.155 174.448 174.600 0.005 0.000 1.050 442 S CA 0.147 58.345 58.200 -0.003 0.000 1.063 442 S CB -0.292 62.911 63.200 0.004 0.000 1.039 442 S HN 0.710 nan 8.310 nan 0.000 0.580 443 D N 1.373 121.775 120.400 0.003 0.000 2.388 443 D HA 0.193 4.833 4.640 -0.001 0.000 0.221 443 D C -0.088 176.242 176.300 0.049 0.000 1.133 443 D CA -0.111 53.922 54.000 0.055 0.000 0.831 443 D CB -0.044 40.837 40.800 0.136 0.000 0.962 443 D HN 0.127 nan 8.370 nan 0.000 0.502 444 T N 1.019 115.576 114.554 0.005 0.000 2.851 444 T HA 0.502 4.852 4.350 -0.001 0.000 0.298 444 T C 0.149 174.848 174.700 -0.001 0.000 0.977 444 T CA -0.450 61.648 62.100 -0.004 0.000 1.126 444 T CB 1.113 69.960 68.868 -0.035 0.000 0.916 444 T HN 0.277 nan 8.240 nan 0.000 0.529 445 A N 4.513 127.335 122.820 0.004 0.000 2.271 445 A HA 0.719 5.038 4.320 -0.001 0.000 0.317 445 A C -0.280 177.296 177.584 -0.013 0.000 1.245 445 A CA -0.668 51.368 52.037 -0.001 0.000 0.857 445 A CB 0.172 19.176 19.000 0.007 0.000 1.175 445 A HN 0.854 nan 8.150 nan 0.000 0.512 446 I N 1.820 122.377 120.570 -0.021 0.000 2.509 446 I HA 0.512 4.681 4.170 -0.001 0.000 0.293 446 I C 0.147 176.249 176.117 -0.025 0.000 1.020 446 I CA -0.579 60.704 61.300 -0.029 0.000 1.088 446 I CB 2.209 40.183 38.000 -0.045 0.000 1.267 446 I HN 0.747 nan 8.210 nan 0.000 0.430 447 R N 6.948 127.435 120.500 -0.022 0.000 2.435 447 R HA 0.478 4.818 4.340 -0.001 0.000 0.308 447 R C -2.732 173.557 176.300 -0.019 0.000 0.975 447 R CA -1.550 54.539 56.100 -0.018 0.000 0.867 447 R CB 1.666 31.959 30.300 -0.011 0.000 1.171 447 R HN 0.218 nan 8.270 nan 0.000 0.470 448 P HA -0.026 nan 4.420 nan 0.000 0.266 448 P C -0.776 176.516 177.300 -0.012 0.000 1.193 448 P CA 0.263 63.348 63.100 -0.025 0.000 0.770 448 P CB 0.654 32.337 31.700 -0.028 0.000 0.836 449 T N 4.623 119.174 114.554 -0.006 0.000 2.761 449 T HA 0.236 4.585 4.350 -0.001 0.000 0.296 449 T C -1.794 172.906 174.700 0.001 0.000 0.934 449 T CA -0.844 61.261 62.100 0.009 0.000 1.091 449 T CB -0.258 68.631 68.868 0.035 0.000 0.896 449 T HN 0.328 nan 8.240 nan 0.000 0.515 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 450 P CB 0.000 31.698 31.700 -0.003 0.000 0.726