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 1yjk_1_A DATA FIRST_RESID 50 DATA SEQUENCE TIGPVTPLDA SDFALDIRMP GVTPKESDTY FcMSMRLPVD EEAFVIDFKP DATA SEQUENCE RASMDTVHHM LLFGcNMPSS TGSYWFcDEG TcTDKANILY AWARNAPPTR DATA SEQUENCE LPKGVGFRVG GETGSKYFVL QVHYGDISAF RDNHKDCSGV SVHLTRVPQP DATA SEQUENCE LIAGMYLMMS VDTVIPPGEK VVNADIScQY KMYPMHVFAY RVHTHHLGKV DATA SEQUENCE VSGYRVRNGQ WTLIGRQNPQ LPQAFYPVEH PVDVTFGDIL AARcVFTGEG DATA SEQUENCE RTEATHIGXX XSDEMcNLYI MYYMEAKYAL SFMTcTKNVA PDMFRTIPAE DATA SEQUENCE ANIPIP 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.692 174.700 -0.013 0.000 1.109 50 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 50 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 51 I N 2.937 123.498 120.570 -0.015 0.000 2.533 51 I HA 0.416 4.585 4.170 -0.001 0.000 0.284 51 I C 1.332 177.444 176.117 -0.008 0.000 1.109 51 I CA -0.030 61.262 61.300 -0.013 0.000 1.412 51 I CB 0.761 38.750 38.000 -0.018 0.000 1.396 51 I HN 0.214 nan 8.210 nan 0.000 0.543 52 G N 7.038 115.836 108.800 -0.004 0.000 2.606 52 G HA2 0.226 4.185 3.960 -0.001 0.000 0.252 52 G HA3 0.226 4.185 3.960 -0.001 0.000 0.252 52 G C -1.359 173.546 174.900 0.008 0.000 1.206 52 G CA -0.837 44.263 45.100 0.001 0.000 0.861 52 G HN 0.491 nan 8.290 nan 0.000 0.561 53 P HA -0.070 nan 4.420 nan 0.000 0.217 53 P C 0.670 177.996 177.300 0.043 0.000 1.150 53 P CA 0.729 63.846 63.100 0.029 0.000 0.832 53 P CB 0.245 31.966 31.700 0.036 0.000 0.787 54 V N -0.107 119.825 119.914 0.029 0.000 2.495 54 V HA 0.434 4.553 4.120 -0.001 0.000 0.298 54 V C -0.952 175.164 176.094 0.038 0.000 1.031 54 V CA -0.319 62.007 62.300 0.043 0.000 0.871 54 V CB 1.836 33.632 31.823 -0.046 0.000 0.988 54 V HN -0.098 nan 8.190 nan 0.000 0.432 55 T N 9.076 123.680 114.554 0.083 0.000 2.864 55 T HA 0.443 4.792 4.350 -0.001 0.000 0.310 55 T C -2.787 171.972 174.700 0.099 0.000 1.040 55 T CA -0.954 61.179 62.100 0.056 0.000 0.977 55 T CB 1.508 70.394 68.868 0.030 0.000 0.976 55 T HN 0.552 nan 8.240 nan 0.000 0.459 56 P HA 0.187 nan 4.420 nan 0.000 0.265 56 P C 0.289 177.634 177.300 0.075 0.000 1.193 56 P CA -0.006 63.155 63.100 0.101 0.000 0.765 56 P CB 0.733 32.460 31.700 0.045 0.000 0.823 57 L N 1.411 122.687 121.223 0.089 0.000 2.609 57 L HA 0.210 4.549 4.340 -0.001 0.000 0.230 57 L C 0.582 177.470 176.870 0.029 0.000 1.064 57 L CA 0.526 55.385 54.840 0.031 0.000 0.873 57 L CB 0.070 42.126 42.059 -0.006 0.000 1.139 57 L HN 0.515 nan 8.230 nan 0.000 0.490 58 D N -3.107 117.327 120.400 0.057 0.000 3.250 58 D HA 0.038 4.677 4.640 -0.001 0.000 0.360 58 D C 0.388 176.726 176.300 0.062 0.000 1.486 58 D CA 0.104 54.131 54.000 0.045 0.000 0.835 58 D CB 0.451 41.273 40.800 0.036 0.000 1.444 58 D HN -0.193 nan 8.370 nan 0.000 0.513 59 A N -0.469 122.381 122.820 0.051 0.000 2.067 59 A HA 0.114 4.434 4.320 -0.001 0.000 0.219 59 A C 1.713 179.343 177.584 0.077 0.000 1.158 59 A CA 2.722 54.791 52.037 0.052 0.000 0.661 59 A CB -0.705 18.317 19.000 0.036 0.000 0.801 59 A HN 0.908 nan 8.150 nan 0.000 0.452 60 S N -2.111 113.644 115.700 0.092 0.000 2.632 60 S HA 0.271 4.741 4.470 -0.001 0.000 0.237 60 S C -0.434 174.259 174.600 0.155 0.000 1.037 60 S CA -0.191 58.074 58.200 0.109 0.000 1.009 60 S CB 0.215 63.456 63.200 0.068 0.000 0.974 60 S HN 0.259 nan 8.310 nan 0.000 0.544 61 D N 0.836 121.340 120.400 0.174 0.000 2.490 61 D HA 0.745 5.385 4.640 -0.001 0.000 0.232 61 D C -0.894 175.565 176.300 0.265 0.000 1.053 61 D CA -0.432 53.658 54.000 0.149 0.000 0.914 61 D CB 1.850 42.774 40.800 0.206 0.000 1.431 61 D HN 0.365 nan 8.370 nan 0.000 0.483 62 F N -1.238 118.781 119.950 0.115 0.000 2.668 62 F HA 0.847 5.374 4.527 -0.001 0.000 0.309 62 F C -1.352 174.483 175.800 0.059 0.000 1.117 62 F CA -1.476 56.558 58.000 0.058 0.000 0.951 62 F CB 1.049 40.072 39.000 0.039 0.000 1.323 62 F HN 0.328 nan 8.300 nan 0.000 0.451 63 A N 2.158 125.090 122.820 0.186 0.000 2.324 63 A HA 0.818 5.137 4.320 -0.001 0.000 0.330 63 A C -1.751 175.923 177.584 0.151 0.000 1.165 63 A CA -0.715 51.357 52.037 0.058 0.000 0.813 63 A CB 1.342 20.322 19.000 -0.034 0.000 1.197 63 A HN 0.697 nan 8.150 nan 0.000 0.484 64 L N 1.595 122.860 121.223 0.071 0.000 2.322 64 L HA 0.456 4.795 4.340 -0.001 0.000 0.281 64 L C -0.713 176.146 176.870 -0.018 0.000 1.014 64 L CA -0.147 54.736 54.840 0.071 0.000 0.815 64 L CB 1.602 43.698 42.059 0.060 0.000 1.247 64 L HN 0.747 nan 8.230 nan 0.000 0.421 65 D N 3.747 124.148 120.400 0.000 0.000 2.373 65 D HA 0.393 5.032 4.640 -0.001 0.000 0.227 65 D C -0.605 175.685 176.300 -0.017 0.000 1.091 65 D CA -0.033 53.952 54.000 -0.025 0.000 0.840 65 D CB 0.545 41.334 40.800 -0.018 0.000 1.060 65 D HN 0.302 nan 8.370 nan 0.000 0.502 66 I N 5.083 125.630 120.570 -0.039 0.000 2.330 66 I HA 0.379 4.549 4.170 -0.001 0.000 0.286 66 I C 0.102 176.210 176.117 -0.015 0.000 1.025 66 I CA -0.673 60.621 61.300 -0.010 0.000 1.197 66 I CB 0.395 38.381 38.000 -0.024 0.000 1.358 66 I HN 0.052 nan 8.210 nan 0.000 0.467 67 R N 6.204 126.702 120.500 -0.004 0.000 2.686 67 R HA 0.525 4.864 4.340 -0.001 0.000 0.283 67 R C -0.582 175.707 176.300 -0.018 0.000 0.978 67 R CA -1.228 54.859 56.100 -0.021 0.000 0.897 67 R CB 2.142 32.425 30.300 -0.029 0.000 1.192 67 R HN 0.436 nan 8.270 nan 0.000 0.457 68 M N 4.207 123.790 119.600 -0.029 0.000 2.261 68 M HA 0.038 4.517 4.480 -0.001 0.000 0.350 68 M C -1.610 174.631 176.300 -0.099 0.000 1.343 68 M CA -1.481 53.781 55.300 -0.063 0.000 1.003 68 M CB -0.071 32.504 32.600 -0.041 0.000 1.848 68 M HN 0.146 nan 8.290 nan 0.000 0.456 69 P HA 0.146 nan 4.420 nan 0.000 0.225 69 P C 0.365 177.557 177.300 -0.180 0.000 1.768 69 P CA 0.194 63.234 63.100 -0.101 0.000 0.943 69 P CB -0.515 31.173 31.700 -0.021 0.000 1.936 70 G N 0.758 109.444 108.800 -0.189 0.000 2.370 70 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.295 70 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.295 70 G C -0.017 174.696 174.900 -0.312 0.000 1.045 70 G CA -0.060 44.917 45.100 -0.206 0.000 1.199 70 G HN 0.537 nan 8.290 nan 0.000 0.513 71 V N -1.963 117.707 119.914 -0.407 0.000 2.997 71 V HA 0.947 5.066 4.120 -0.001 0.000 0.311 71 V C 0.463 176.351 176.094 -0.344 0.000 1.066 71 V CA -0.137 61.796 62.300 -0.612 0.000 1.039 71 V CB 2.140 33.345 31.823 -1.031 0.000 1.081 71 V HN 0.566 nan 8.190 nan 0.000 0.467 72 T N 4.095 118.491 114.554 -0.265 0.000 3.150 72 T HA 0.435 4.784 4.350 -0.001 0.000 0.383 72 T C -2.710 172.015 174.700 0.042 0.000 1.313 72 T CA -0.651 61.392 62.100 -0.095 0.000 1.235 72 T CB 0.830 69.666 68.868 -0.052 0.000 1.088 72 T HN 0.817 nan 8.240 nan 0.000 0.556 73 P HA 0.287 nan 4.420 nan 0.000 0.268 73 P C 0.143 177.441 177.300 -0.003 0.000 1.204 73 P CA -0.248 62.826 63.100 -0.043 0.000 0.768 73 P CB 1.321 32.741 31.700 -0.466 0.000 0.842 74 K N 0.572 121.009 120.400 0.061 0.000 2.373 74 K HA 0.158 4.477 4.320 -0.001 0.000 0.200 74 K C 0.424 177.031 176.600 0.012 0.000 1.054 74 K CA 0.198 56.513 56.287 0.047 0.000 1.065 74 K CB 0.611 33.167 32.500 0.095 0.000 0.886 74 K HN 0.451 nan 8.250 nan 0.000 0.546 75 E N -0.126 120.071 120.200 -0.004 0.000 2.393 75 E HA 0.275 4.624 4.350 -0.001 0.000 0.273 75 E C -0.874 175.702 176.600 -0.041 0.000 0.918 75 E CA -0.496 55.890 56.400 -0.024 0.000 0.773 75 E CB 2.085 31.773 29.700 -0.019 0.000 1.275 75 E HN -0.126 nan 8.360 nan 0.000 0.451 76 S N 1.126 116.802 115.700 -0.040 0.000 2.569 76 S HA -0.003 4.467 4.470 -0.001 0.000 0.274 76 S C 0.010 174.588 174.600 -0.037 0.000 1.353 76 S CA 0.147 58.323 58.200 -0.041 0.000 1.023 76 S CB 0.078 63.258 63.200 -0.033 0.000 0.876 76 S HN 0.553 nan 8.310 nan 0.000 0.540 77 D N 0.588 120.962 120.400 -0.044 0.000 2.718 77 D HA -0.121 4.519 4.640 -0.001 0.000 0.242 77 D C -0.730 175.583 176.300 0.021 0.000 1.123 77 D CA 0.811 54.835 54.000 0.040 0.000 0.690 77 D CB -1.138 39.697 40.800 0.059 0.000 1.059 77 D HN 0.463 nan 8.370 nan 0.000 0.429 78 T N 0.960 115.477 114.554 -0.061 0.000 2.797 78 T HA 0.467 4.816 4.350 -0.001 0.000 0.279 78 T C -0.262 174.336 174.700 -0.171 0.000 0.991 78 T CA -0.342 61.681 62.100 -0.129 0.000 0.979 78 T CB 1.031 69.734 68.868 -0.274 0.000 0.943 78 T HN -0.050 nan 8.240 nan 0.000 0.444 79 Y N 2.505 122.746 120.300 -0.097 0.000 2.331 79 Y HA 0.596 5.144 4.550 -0.003 0.000 0.338 79 Y C -0.450 175.483 175.900 0.056 0.000 0.976 79 Y CA -1.068 57.031 58.100 -0.003 0.000 1.137 79 Y CB 0.751 39.212 38.460 0.002 0.000 1.172 79 Y HN 0.496 nan 8.280 nan 0.000 0.478 80 F N 1.588 121.731 119.950 0.322 0.000 2.538 80 F HA 0.680 5.206 4.527 -0.001 0.000 0.325 80 F C -0.200 175.581 175.800 -0.031 0.000 1.066 80 F CA -1.613 56.505 58.000 0.197 0.000 0.946 80 F CB 1.536 40.649 39.000 0.187 0.000 1.199 80 F HN 0.355 nan 8.300 nan 0.000 0.473 81 c N 3.616 122.147 118.600 -0.115 0.000 2.797 81 c HA 0.867 5.436 4.570 -0.001 0.000 0.306 81 c C -0.371 173.158 174.090 -0.935 0.000 1.207 81 c CA -0.799 55.154 56.329 -0.626 0.000 1.507 81 c CB 1.223 43.071 42.510 -1.105 0.000 2.028 81 c HN 0.841 nan 8.230 nan 0.000 0.475 82 M N 1.585 120.827 119.600 -0.596 0.000 2.664 82 M HA 0.832 5.311 4.480 -0.001 0.000 0.279 82 M C -0.616 175.718 176.300 0.057 0.000 1.275 82 M CA -0.169 54.974 55.300 -0.262 0.000 0.829 82 M CB 2.066 34.667 32.600 0.001 0.000 1.727 82 M HN 0.582 nan 8.290 nan 0.000 0.459 83 S N 0.875 116.774 115.700 0.333 0.000 2.638 83 S HA 0.900 5.369 4.470 -0.001 0.000 0.302 83 S C -0.904 173.906 174.600 0.350 0.000 1.096 83 S CA -0.756 57.680 58.200 0.393 0.000 0.953 83 S CB 2.199 65.652 63.200 0.421 0.000 1.107 83 S HN 0.916 nan 8.310 nan 0.000 0.503 84 M N 2.007 121.858 119.600 0.418 0.000 2.183 84 M HA 0.426 4.905 4.480 -0.001 0.000 0.277 84 M C -0.694 175.835 176.300 0.382 0.000 0.995 84 M CA -0.285 55.235 55.300 0.366 0.000 0.969 84 M CB 1.994 34.803 32.600 0.348 0.000 1.659 84 M HN 0.891 nan 8.290 nan 0.000 0.462 85 R N 3.469 124.112 120.500 0.238 0.000 2.582 85 R HA 0.453 4.793 4.340 -0.001 0.000 0.271 85 R C -0.909 175.387 176.300 -0.007 0.000 1.078 85 R CA -0.440 55.596 56.100 -0.107 0.000 1.127 85 R CB 0.669 30.791 30.300 -0.297 0.000 1.038 85 R HN 0.851 nan 8.270 nan 0.000 0.500 86 L N 5.555 126.712 121.223 -0.109 0.000 2.490 86 L HA 0.080 4.420 4.340 -0.001 0.000 0.274 86 L C -1.122 175.738 176.870 -0.018 0.000 1.201 86 L CA -1.144 53.714 54.840 0.030 0.000 0.869 86 L CB 1.084 43.117 42.059 -0.043 0.000 1.123 86 L HN 0.653 nan 8.230 nan 0.000 0.484 87 P HA -0.011 nan 4.420 nan 0.000 0.245 87 P C -0.153 177.074 177.300 -0.121 0.000 1.206 87 P CA 0.447 63.491 63.100 -0.094 0.000 0.781 87 P CB 0.102 31.697 31.700 -0.174 0.000 0.994 88 V N -3.303 116.567 119.914 -0.073 0.000 2.667 88 V HA 0.476 4.595 4.120 -0.001 0.000 0.308 88 V C 0.631 176.704 176.094 -0.035 0.000 1.048 88 V CA -0.596 61.673 62.300 -0.051 0.000 0.928 88 V CB 2.093 33.924 31.823 0.013 0.000 1.004 88 V HN -0.280 nan 8.190 nan 0.000 0.444 89 D N 1.166 121.545 120.400 -0.036 0.000 2.277 89 D HA 0.060 4.699 4.640 -0.001 0.000 0.209 89 D C 0.459 176.743 176.300 -0.027 0.000 0.970 89 D CA 0.644 54.620 54.000 -0.039 0.000 0.874 89 D CB 0.497 41.274 40.800 -0.039 0.000 0.982 89 D HN 0.853 nan 8.370 nan 0.000 0.504 90 E N 1.583 121.778 120.200 -0.009 0.000 2.425 90 E HA 0.092 4.441 4.350 -0.001 0.000 0.258 90 E C 0.172 176.759 176.600 -0.022 0.000 1.151 90 E CA -0.095 56.303 56.400 -0.003 0.000 0.958 90 E CB 0.707 30.420 29.700 0.022 0.000 0.968 90 E HN -0.003 nan 8.360 nan 0.000 0.451 91 E N -0.187 119.984 120.200 -0.048 0.000 2.442 91 E HA 0.218 4.567 4.350 -0.001 0.000 0.262 91 E C -0.971 175.510 176.600 -0.197 0.000 1.004 91 E CA 0.079 56.385 56.400 -0.158 0.000 0.928 91 E CB 0.376 29.988 29.700 -0.147 0.000 0.937 91 E HN 0.492 nan 8.360 nan 0.000 0.446 92 A N 3.372 125.977 122.820 -0.357 0.000 2.569 92 A HA 0.694 5.014 4.320 -0.001 0.000 0.290 92 A C -1.717 175.508 177.584 -0.598 0.000 1.136 92 A CA -0.726 51.145 52.037 -0.277 0.000 0.710 92 A CB 0.971 19.981 19.000 0.017 0.000 1.303 92 A HN 0.482 nan 8.150 nan 0.000 0.413 93 F N 0.234 120.169 119.950 -0.025 0.000 2.518 93 F HA 0.498 5.025 4.527 -0.001 0.000 0.323 93 F C -0.008 175.739 175.800 -0.090 0.000 1.129 93 F CA -0.743 57.243 58.000 -0.024 0.000 0.920 93 F CB 2.193 41.158 39.000 -0.058 0.000 1.160 93 F HN 0.253 nan 8.300 nan 0.000 0.440 94 V N 5.290 125.279 119.914 0.125 0.000 2.455 94 V HA 0.175 4.294 4.120 -0.001 0.000 0.273 94 V C 0.912 176.959 176.094 -0.079 0.000 1.045 94 V CA -0.015 62.272 62.300 -0.021 0.000 0.976 94 V CB 0.728 32.625 31.823 0.123 0.000 0.993 94 V HN 0.827 nan 8.190 nan 0.000 0.475 95 I N -0.367 120.027 120.570 -0.293 0.000 4.403 95 I HA 0.590 4.760 4.170 -0.001 0.000 0.331 95 I C 0.161 176.094 176.117 -0.307 0.000 1.327 95 I CA 0.196 61.327 61.300 -0.281 0.000 1.175 95 I CB 0.981 38.773 38.000 -0.346 0.000 1.165 95 I HN 0.514 nan 8.210 nan 0.000 0.413 96 D N 0.171 120.292 120.400 -0.464 0.000 2.622 96 D HA 0.558 5.197 4.640 -0.001 0.000 0.255 96 D C -1.811 174.058 176.300 -0.717 0.000 1.246 96 D CA -0.238 53.551 54.000 -0.352 0.000 0.795 96 D CB 2.441 43.204 40.800 -0.061 0.000 1.369 96 D HN -0.039 nan 8.370 nan 0.000 0.425 97 F N 0.486 120.356 119.950 -0.134 0.000 2.591 97 F HA 0.483 5.009 4.527 -0.001 0.000 0.309 97 F C -0.334 175.332 175.800 -0.222 0.000 1.098 97 F CA -0.854 56.945 58.000 -0.335 0.000 0.937 97 F CB 2.078 40.600 39.000 -0.795 0.000 1.250 97 F HN -0.016 nan 8.300 nan 0.000 0.447 98 K N 4.703 125.082 120.400 -0.036 0.000 2.579 98 K HA 0.515 4.835 4.320 -0.001 0.000 0.250 98 K C -3.119 173.446 176.600 -0.058 0.000 0.952 98 K CA -2.282 53.995 56.287 -0.017 0.000 0.857 98 K CB 1.743 34.218 32.500 -0.042 0.000 1.123 98 K HN 0.126 nan 8.250 nan 0.000 0.433 99 P HA 0.263 nan 4.420 nan 0.000 0.275 99 P C -0.907 176.245 177.300 -0.246 0.000 1.227 99 P CA -0.437 62.541 63.100 -0.203 0.000 0.781 99 P CB 0.788 32.243 31.700 -0.409 0.000 0.906 100 R N 1.593 121.921 120.500 -0.286 0.000 2.651 100 R HA 0.536 4.876 4.340 -0.001 0.000 0.282 100 R C -0.403 175.723 176.300 -0.290 0.000 1.565 100 R CA -0.651 55.314 56.100 -0.225 0.000 1.661 100 R CB 0.760 30.975 30.300 -0.142 0.000 1.189 100 R HN 0.477 nan 8.270 nan 0.000 0.621 101 A N 0.752 123.311 122.820 -0.435 0.000 2.292 101 A HA 0.407 4.727 4.320 -0.001 0.000 0.319 101 A C 0.251 177.712 177.584 -0.204 0.000 1.206 101 A CA -0.344 51.417 52.037 -0.460 0.000 0.835 101 A CB 0.947 19.331 19.000 -1.026 0.000 1.164 101 A HN 0.333 nan 8.150 nan 0.000 0.505 102 S N 2.972 118.615 115.700 -0.095 0.000 2.589 102 S HA 0.018 4.487 4.470 -0.001 0.000 0.306 102 S C 1.386 176.007 174.600 0.035 0.000 1.221 102 S CA -0.115 58.091 58.200 0.011 0.000 1.159 102 S CB -0.201 63.057 63.200 0.098 0.000 0.990 102 S HN 0.621 nan 8.310 nan 0.000 0.514 103 M N 2.658 122.288 119.600 0.050 0.000 2.700 103 M HA -0.059 4.420 4.480 -0.001 0.000 0.249 103 M C 0.949 177.300 176.300 0.085 0.000 1.082 103 M CA 0.734 56.093 55.300 0.098 0.000 1.077 103 M CB -0.976 31.683 32.600 0.098 0.000 1.477 103 M HN 0.599 nan 8.290 nan 0.000 0.529 104 D N -0.615 119.825 120.400 0.067 0.000 2.297 104 D HA -0.074 4.565 4.640 -0.001 0.000 0.233 104 D C 1.829 178.170 176.300 0.068 0.000 1.056 104 D CA 1.860 55.892 54.000 0.055 0.000 0.938 104 D CB -1.206 39.615 40.800 0.033 0.000 1.048 104 D HN 0.265 nan 8.370 nan 0.000 0.442 105 T N -0.992 113.613 114.554 0.085 0.000 2.915 105 T HA -0.001 4.348 4.350 -0.001 0.000 0.269 105 T C 1.131 175.874 174.700 0.072 0.000 1.071 105 T CA 0.335 62.505 62.100 0.116 0.000 1.132 105 T CB -0.730 68.269 68.868 0.219 0.000 0.878 105 T HN 0.018 nan 8.240 nan 0.000 0.479 106 V N 2.543 122.472 119.914 0.025 0.000 2.432 106 V HA 0.218 4.338 4.120 -0.001 0.000 0.271 106 V C 1.326 177.479 176.094 0.098 0.000 1.046 106 V CA -0.625 61.611 62.300 -0.107 0.000 0.945 106 V CB 0.980 32.683 31.823 -0.200 0.000 0.992 106 V HN 0.467 nan 8.190 nan 0.000 0.471 107 H N 5.163 124.153 119.070 -0.135 0.000 2.439 107 H HA 0.180 4.736 4.556 0.001 0.000 0.299 107 H C 0.475 175.864 175.328 0.102 0.000 1.033 107 H CA 1.137 57.136 56.048 -0.081 0.000 1.348 107 H CB 0.708 30.259 29.762 -0.352 0.000 1.449 107 H HN 0.845 nan 8.280 nan 0.000 0.544 108 H N -1.261 117.957 119.070 0.246 0.000 3.014 108 H HA 0.415 4.969 4.556 -0.002 0.000 0.337 108 H C -1.659 173.814 175.328 0.241 0.000 1.320 108 H CA -0.945 55.263 56.048 0.266 0.000 1.128 108 H CB 1.510 31.385 29.762 0.188 0.000 1.862 108 H HN 0.090 nan 8.280 nan 0.000 0.536 109 M N 2.518 122.353 119.600 0.392 0.000 2.433 109 M HA 0.441 4.920 4.480 -0.001 0.000 0.290 109 M C -1.468 174.940 176.300 0.181 0.000 1.173 109 M CA -0.670 54.743 55.300 0.188 0.000 0.905 109 M CB 3.242 35.907 32.600 0.108 0.000 1.692 109 M HN 0.388 nan 8.290 nan 0.000 0.462 110 L N 2.956 124.232 121.223 0.089 0.000 2.381 110 L HA 0.716 5.055 4.340 -0.001 0.000 0.268 110 L C -1.489 175.258 176.870 -0.206 0.000 0.997 110 L CA -0.990 53.756 54.840 -0.157 0.000 0.818 110 L CB 2.457 44.354 42.059 -0.270 0.000 1.310 110 L HN 0.538 nan 8.230 nan 0.000 0.416 111 L N 2.375 123.418 121.223 -0.301 0.000 2.362 111 L HA 0.645 4.984 4.340 -0.001 0.000 0.275 111 L C -1.304 175.405 176.870 -0.269 0.000 0.998 111 L CA 0.139 54.903 54.840 -0.127 0.000 0.820 111 L CB 1.574 43.661 42.059 0.046 0.000 1.270 111 L HN 0.244 nan 8.230 nan 0.000 0.415 112 F N 1.989 122.046 119.950 0.179 0.000 2.556 112 F HA 0.811 5.337 4.527 -0.001 0.000 0.327 112 F C 0.821 176.735 175.800 0.190 0.000 1.059 112 F CA -0.668 57.419 58.000 0.145 0.000 0.953 112 F CB 2.145 41.221 39.000 0.127 0.000 1.227 112 F HN 0.529 nan 8.300 nan 0.000 0.478 113 G N -0.025 108.953 108.800 0.297 0.000 2.415 113 G HA2 0.618 4.577 3.960 -0.001 0.000 0.327 113 G HA3 0.618 4.577 3.960 -0.001 0.000 0.327 113 G C -1.292 173.670 174.900 0.103 0.000 1.182 113 G CA -0.671 44.496 45.100 0.113 0.000 0.924 113 G HN 1.083 nan 8.290 nan 0.000 0.470 114 c N 0.752 119.400 118.600 0.080 0.000 3.314 114 c HA 0.621 5.190 4.570 -0.001 0.000 0.344 114 c C 0.422 174.579 174.090 0.112 0.000 1.461 114 c CA -0.949 55.415 56.329 0.059 0.000 1.249 114 c CB 1.360 43.890 42.510 0.033 0.000 1.632 114 c HN 0.507 nan 8.230 nan 0.000 0.452 115 N N 0.035 118.786 118.700 0.086 0.000 2.322 115 N HA 0.211 4.950 4.740 -0.001 0.000 0.181 115 N C -0.346 175.213 175.510 0.081 0.000 1.088 115 N CA 0.753 53.902 53.050 0.165 0.000 0.885 115 N CB 0.170 38.710 38.487 0.087 0.000 1.013 115 N HN 0.749 nan 8.380 nan 0.000 0.472 116 M N 1.191 120.759 119.600 -0.052 0.000 1.998 116 M HA 0.396 4.875 4.480 -0.001 0.000 0.289 116 M C -2.789 173.379 176.300 -0.221 0.000 0.886 116 M CA -1.632 53.568 55.300 -0.166 0.000 0.853 116 M CB 2.153 34.689 32.600 -0.107 0.000 1.462 116 M HN -0.337 nan 8.290 nan 0.000 0.375 117 P HA 0.103 nan 4.420 nan 0.000 0.268 117 P C 0.269 177.355 177.300 -0.356 0.000 1.208 117 P CA 0.170 63.131 63.100 -0.231 0.000 0.777 117 P CB 0.729 32.283 31.700 -0.243 0.000 0.875 118 S N -0.656 114.820 115.700 -0.373 0.000 2.474 118 S HA -0.015 4.455 4.470 -0.001 0.000 0.235 118 S C 0.917 175.042 174.600 -0.790 0.000 0.997 118 S CA 0.915 58.824 58.200 -0.484 0.000 0.949 118 S CB -0.227 62.791 63.200 -0.304 0.000 0.766 118 S HN 0.598 nan 8.310 nan 0.000 0.517 119 S N -0.083 114.863 115.700 -1.257 0.000 2.588 119 S HA 0.430 4.900 4.470 -0.001 0.000 0.275 119 S C 0.485 174.669 174.600 -0.694 0.000 1.130 119 S CA -0.305 57.273 58.200 -1.037 0.000 0.855 119 S CB 1.644 64.045 63.200 -1.332 0.000 1.116 119 S HN 0.201 nan 8.310 nan 0.000 0.472 120 T N 0.140 114.478 114.554 -0.360 0.000 3.069 120 T HA 0.381 4.730 4.350 -0.001 0.000 0.252 120 T C 0.946 175.611 174.700 -0.059 0.000 1.053 120 T CA 0.225 62.219 62.100 -0.177 0.000 0.964 120 T CB -0.194 68.598 68.868 -0.126 0.000 1.005 120 T HN 0.768 nan 8.240 nan 0.000 0.532 121 G N 0.619 109.383 108.800 -0.059 0.000 2.572 121 G HA2 0.356 4.316 3.960 -0.001 0.000 0.261 121 G HA3 0.356 4.316 3.960 -0.001 0.000 0.261 121 G C 0.965 175.948 174.900 0.139 0.000 1.197 121 G CA -0.066 45.040 45.100 0.009 0.000 0.870 121 G HN 0.146 nan 8.290 nan 0.000 0.548 122 S N -0.001 115.752 115.700 0.087 0.000 2.400 122 S HA -0.128 4.341 4.470 -0.001 0.000 0.234 122 S C 0.569 175.344 174.600 0.293 0.000 1.049 122 S CA 2.210 60.509 58.200 0.165 0.000 1.039 122 S CB -0.492 62.795 63.200 0.144 0.000 0.856 122 S HN 0.849 nan 8.310 nan 0.000 0.465 123 Y N -2.768 117.601 120.300 0.115 0.000 2.656 123 Y HA 0.602 5.151 4.550 -0.002 0.000 0.334 123 Y C -1.006 175.043 175.900 0.248 0.000 1.179 123 Y CA -1.939 56.199 58.100 0.064 0.000 1.050 123 Y CB -0.038 38.289 38.460 -0.222 0.000 1.308 123 Y HN 0.243 nan 8.280 nan 0.000 0.456 124 W N -0.277 121.084 121.300 0.101 0.000 3.003 124 W HA 0.806 5.464 4.660 -0.004 0.000 0.362 124 W C -2.413 174.328 176.519 0.370 0.000 1.213 124 W CA -1.505 55.864 57.345 0.041 0.000 1.157 124 W CB 0.763 30.244 29.460 0.035 0.000 1.493 124 W HN 0.452 nan 8.180 nan 0.000 0.589 125 F N 1.690 121.951 119.950 0.518 0.000 2.410 125 F HA 0.320 4.849 4.527 0.002 0.000 0.348 125 F C 0.991 177.001 175.800 0.350 0.000 1.106 125 F CA -1.684 56.569 58.000 0.422 0.000 1.163 125 F CB 0.973 40.170 39.000 0.328 0.000 1.129 125 F HN 0.534 nan 8.300 nan 0.000 0.516 126 c N 1.917 120.780 118.600 0.437 0.000 2.539 126 c HA -0.056 4.513 4.570 -0.001 0.000 0.271 126 c C 2.027 176.232 174.090 0.193 0.000 1.412 126 c CA -0.199 56.303 56.329 0.288 0.000 1.729 126 c CB -0.994 41.630 42.510 0.192 0.000 1.739 126 c HN 0.721 nan 8.230 nan 0.000 0.570 127 D N 1.530 122.021 120.400 0.153 0.000 2.149 127 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 127 D C 1.888 178.257 176.300 0.114 0.000 0.990 127 D CA 1.241 55.271 54.000 0.049 0.000 0.839 127 D CB -0.331 40.459 40.800 -0.017 0.000 0.948 127 D HN 0.624 nan 8.370 nan 0.000 0.460 128 E N 0.223 120.566 120.200 0.237 0.000 2.333 128 E HA 0.148 4.498 4.350 -0.001 0.000 0.198 128 E C 1.024 177.708 176.600 0.139 0.000 1.007 128 E CA 0.525 57.042 56.400 0.195 0.000 0.845 128 E CB 0.134 29.989 29.700 0.259 0.000 0.766 128 E HN 0.264 nan 8.360 nan 0.000 0.507 129 G N -0.428 108.487 108.800 0.192 0.000 2.515 129 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.686 129 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.686 129 G C 0.442 175.516 174.900 0.291 0.000 1.274 129 G CA -0.254 44.927 45.100 0.136 0.000 0.874 129 G HN 0.074 nan 8.290 nan 0.000 0.631 130 T N -3.276 111.360 114.554 0.137 0.000 2.980 130 T HA 0.389 4.738 4.350 -0.001 0.000 0.239 130 T C 1.077 175.871 174.700 0.156 0.000 1.011 130 T CA 1.518 63.730 62.100 0.186 0.000 1.171 130 T CB 0.084 68.835 68.868 -0.195 0.000 0.873 130 T HN 1.388 nan 8.240 nan 0.000 0.431 131 c N 2.374 120.955 118.600 -0.033 0.000 2.712 131 c HA 0.685 5.254 4.570 -0.001 0.000 0.308 131 c C 1.994 176.035 174.090 -0.081 0.000 1.201 131 c CA -0.205 56.089 56.329 -0.059 0.000 1.554 131 c CB 1.602 44.067 42.510 -0.075 0.000 2.117 131 c HN 0.715 nan 8.230 nan 0.000 0.480 132 T N -1.956 112.540 114.554 -0.096 0.000 3.014 132 T HA -0.028 4.322 4.350 -0.001 0.000 0.263 132 T C 0.447 175.105 174.700 -0.071 0.000 1.078 132 T CA 1.100 63.150 62.100 -0.084 0.000 1.135 132 T CB -0.236 68.575 68.868 -0.096 0.000 0.895 132 T HN 0.862 nan 8.240 nan 0.000 0.480 133 D N 1.091 121.448 120.400 -0.072 0.000 2.511 133 D HA 0.165 4.804 4.640 -0.001 0.000 0.276 133 D C 0.027 176.279 176.300 -0.081 0.000 1.220 133 D CA -0.856 53.105 54.000 -0.065 0.000 1.077 133 D CB 0.771 41.538 40.800 -0.054 0.000 1.126 133 D HN 0.300 nan 8.370 nan 0.000 0.583 134 K N -0.553 119.787 120.400 -0.101 0.000 2.412 134 K HA 0.331 4.650 4.320 -0.001 0.000 0.281 134 K C -0.928 175.596 176.600 -0.127 0.000 1.027 134 K CA -0.478 55.723 56.287 -0.144 0.000 0.989 134 K CB 0.371 32.714 32.500 -0.262 0.000 0.935 134 K HN 0.479 nan 8.250 nan 0.000 0.475 135 A N 5.243 128.000 122.820 -0.105 0.000 2.253 135 A HA 0.256 4.575 4.320 -0.001 0.000 0.316 135 A C -0.881 176.776 177.584 0.123 0.000 1.327 135 A CA -0.925 51.070 52.037 -0.070 0.000 0.917 135 A CB 0.270 19.055 19.000 -0.358 0.000 1.162 135 A HN 0.838 nan 8.150 nan 0.000 0.535 136 N N 2.734 121.545 118.700 0.185 0.000 2.420 136 N HA 0.181 4.920 4.740 -0.001 0.000 0.249 136 N C -0.511 175.202 175.510 0.338 0.000 1.033 136 N CA -0.057 53.133 53.050 0.235 0.000 0.944 136 N CB 1.697 40.264 38.487 0.133 0.000 1.113 136 N HN 0.766 nan 8.380 nan 0.000 0.502 137 I N 2.651 123.453 120.570 0.387 0.000 2.648 137 I HA -0.048 4.121 4.170 -0.001 0.000 0.284 137 I C 0.782 176.855 176.117 -0.074 0.000 1.153 137 I CA 0.121 61.495 61.300 0.122 0.000 1.426 137 I CB 0.636 38.683 38.000 0.077 0.000 1.381 137 I HN 0.487 nan 8.210 nan 0.000 0.571 138 L N 7.553 128.613 121.223 -0.272 0.000 2.803 138 L HA 0.288 4.627 4.340 -0.001 0.000 0.246 138 L C -0.769 175.860 176.870 -0.402 0.000 1.100 138 L CA -0.341 54.141 54.840 -0.596 0.000 0.919 138 L CB 0.236 41.982 42.059 -0.522 0.000 1.285 138 L HN 0.554 nan 8.230 nan 0.000 0.522 139 Y N 0.676 120.683 120.300 -0.488 0.000 2.474 139 Y HA 0.662 5.211 4.550 -0.001 0.000 0.326 139 Y C -1.623 174.128 175.900 -0.248 0.000 1.160 139 Y CA -1.230 56.535 58.100 -0.558 0.000 1.056 139 Y CB 1.346 39.133 38.460 -1.122 0.000 1.330 139 Y HN -0.108 nan 8.280 nan 0.000 0.447 140 A N 4.523 126.951 122.820 -0.653 0.000 2.386 140 A HA 0.746 5.065 4.320 -0.001 0.000 0.311 140 A C -2.329 174.825 177.584 -0.716 0.000 1.068 140 A CA -0.581 51.126 52.037 -0.549 0.000 0.743 140 A CB 1.031 19.848 19.000 -0.304 0.000 1.258 140 A HN 0.860 nan 8.150 nan 0.000 0.429 141 W N 1.862 122.809 121.300 -0.588 0.000 2.883 141 W HA 0.682 5.341 4.660 -0.002 0.000 0.335 141 W C -0.609 175.787 176.519 -0.206 0.000 1.083 141 W CA -0.086 57.019 57.345 -0.401 0.000 1.233 141 W CB 1.879 31.194 29.460 -0.242 0.000 1.412 141 W HN 1.031 nan 8.180 nan 0.000 0.490 142 A N 5.728 128.001 122.820 -0.911 0.000 2.422 142 A HA 0.414 4.733 4.320 -0.001 0.000 0.302 142 A C 0.737 177.453 177.584 -1.446 0.000 1.041 142 A CA -0.773 50.712 52.037 -0.920 0.000 0.708 142 A CB 1.903 20.585 19.000 -0.529 0.000 1.257 142 A HN 0.923 nan 8.150 nan 0.000 0.414 143 R N 1.034 120.746 120.500 -1.315 0.000 2.117 143 R HA -0.129 4.211 4.340 -0.001 0.000 0.243 143 R C -0.183 175.789 176.300 -0.546 0.000 1.143 143 R CA 1.831 57.355 56.100 -0.958 0.000 0.968 143 R CB 0.095 30.145 30.300 -0.418 0.000 0.863 143 R HN 0.759 nan 8.270 nan 0.000 0.444 144 N N -0.879 117.554 118.700 -0.445 0.000 2.401 144 N HA 0.170 4.909 4.740 -0.001 0.000 0.264 144 N C -1.290 174.077 175.510 -0.237 0.000 1.238 144 N CA 0.250 53.139 53.050 -0.268 0.000 0.889 144 N CB 1.926 40.305 38.487 -0.181 0.000 1.196 144 N HN 0.135 nan 8.380 nan 0.000 0.511 145 A N 1.138 123.752 122.820 -0.342 0.000 2.969 145 A HA 0.402 4.721 4.320 -0.001 0.000 0.303 145 A C -2.870 174.473 177.584 -0.401 0.000 1.198 145 A CA -0.818 51.036 52.037 -0.304 0.000 0.819 145 A CB 0.753 19.564 19.000 -0.314 0.000 1.385 145 A HN -0.126 nan 8.150 nan 0.000 0.479 146 P HA 0.413 nan 4.420 nan 0.000 0.271 146 P C -2.447 174.746 177.300 -0.179 0.000 1.216 146 P CA -0.658 62.296 63.100 -0.242 0.000 0.776 146 P CB 0.173 31.814 31.700 -0.098 0.000 0.881 147 P HA 0.143 nan 4.420 nan 0.000 0.270 147 P C -0.532 176.800 177.300 0.052 0.000 1.223 147 P CA 0.086 63.166 63.100 -0.033 0.000 0.785 147 P CB 0.338 32.099 31.700 0.102 0.000 0.923 148 T N 1.401 116.002 114.554 0.078 0.000 2.829 148 T HA 0.314 4.664 4.350 -0.001 0.000 0.282 148 T C 0.174 174.991 174.700 0.194 0.000 0.990 148 T CA -0.667 61.507 62.100 0.124 0.000 1.028 148 T CB 0.716 69.657 68.868 0.121 0.000 0.951 148 T HN 0.353 nan 8.240 nan 0.000 0.460 149 R N 2.681 123.282 120.500 0.169 0.000 2.697 149 R HA 0.116 4.456 4.340 -0.001 0.000 0.265 149 R C -0.129 176.273 176.300 0.170 0.000 1.009 149 R CA -0.342 55.863 56.100 0.175 0.000 1.099 149 R CB 0.059 30.423 30.300 0.106 0.000 0.965 149 R HN 0.594 nan 8.270 nan 0.000 0.428 150 L N 5.988 127.323 121.223 0.187 0.000 2.615 150 L HA -0.000 4.339 4.340 -0.001 0.000 0.284 150 L C -1.683 175.103 176.870 -0.140 0.000 1.237 150 L CA -1.087 53.771 54.840 0.030 0.000 0.905 150 L CB 0.064 42.150 42.059 0.044 0.000 1.149 150 L HN 0.632 nan 8.230 nan 0.000 0.499 151 P HA -0.015 nan 4.420 nan 0.000 0.267 151 P C -0.633 176.486 177.300 -0.301 0.000 1.200 151 P CA -0.267 62.637 63.100 -0.327 0.000 0.772 151 P CB 0.442 31.833 31.700 -0.516 0.000 0.855 152 K N 1.827 122.092 120.400 -0.224 0.000 2.448 152 K HA 0.237 4.556 4.320 -0.001 0.000 0.278 152 K C 0.997 177.445 176.600 -0.254 0.000 1.009 152 K CA 0.759 56.929 56.287 -0.194 0.000 0.995 152 K CB -0.704 31.715 32.500 -0.136 0.000 0.917 152 K HN 0.740 nan 8.250 nan 0.000 0.481 153 G N 1.881 110.542 108.800 -0.230 0.000 2.157 153 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 153 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 153 G C -0.349 174.384 174.900 -0.277 0.000 0.979 153 G CA 0.074 45.029 45.100 -0.242 0.000 0.650 153 G HN 0.511 nan 8.290 nan 0.000 0.529 154 V N 0.467 120.201 119.914 -0.301 0.000 2.417 154 V HA 0.848 4.968 4.120 -0.001 0.000 0.291 154 V C 0.724 176.694 176.094 -0.206 0.000 1.024 154 V CA 0.173 62.293 62.300 -0.300 0.000 0.861 154 V CB 1.582 33.139 31.823 -0.443 0.000 0.985 154 V HN 0.959 nan 8.190 nan 0.000 0.436 155 G N 2.735 111.461 108.800 -0.123 0.000 2.619 155 G HA2 0.695 4.655 3.960 -0.001 0.000 0.296 155 G HA3 0.695 4.655 3.960 -0.001 0.000 0.296 155 G C -1.380 173.553 174.900 0.054 0.000 1.334 155 G CA -0.642 44.455 45.100 -0.005 0.000 0.934 155 G HN 0.368 nan 8.290 nan 0.000 0.476 156 F N 0.347 120.413 119.950 0.193 0.000 2.399 156 F HA 0.461 4.988 4.527 -0.001 0.000 0.342 156 F C 1.182 177.073 175.800 0.153 0.000 1.106 156 F CA -0.335 57.785 58.000 0.199 0.000 1.196 156 F CB 1.391 40.519 39.000 0.214 0.000 1.163 156 F HN 0.207 nan 8.300 nan 0.000 0.547 157 R N 3.506 124.179 120.500 0.287 0.000 2.221 157 R HA 0.589 4.928 4.340 -0.001 0.000 0.327 157 R C -1.262 175.023 176.300 -0.026 0.000 1.033 157 R CA -0.452 55.627 56.100 -0.035 0.000 0.887 157 R CB 0.620 30.932 30.300 0.021 0.000 1.057 157 R HN 0.624 nan 8.270 nan 0.000 0.455 158 V N 1.401 121.230 119.914 -0.142 0.000 3.113 158 V HA 0.929 5.048 4.120 -0.001 0.000 0.316 158 V C 0.447 176.452 176.094 -0.148 0.000 1.125 158 V CA -0.026 62.207 62.300 -0.111 0.000 1.026 158 V CB 1.170 32.922 31.823 -0.117 0.000 1.080 158 V HN 1.042 nan 8.190 nan 0.000 0.444 159 G N -0.103 108.623 108.800 -0.124 0.000 2.741 159 G HA2 0.386 4.346 3.960 -0.001 0.000 0.222 159 G HA3 0.386 4.346 3.960 -0.001 0.000 0.222 159 G C 0.884 175.735 174.900 -0.081 0.000 1.364 159 G CA 0.256 45.295 45.100 -0.102 0.000 0.866 159 G HN 3.113 nan 8.290 nan 0.000 0.555 160 G N -1.527 107.238 108.800 -0.060 0.000 2.552 160 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.265 160 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.265 160 G C 0.891 175.777 174.900 -0.022 0.000 1.234 160 G CA 1.265 46.343 45.100 -0.037 0.000 0.944 160 G HN 1.537 nan 8.290 nan 0.000 0.568 161 E N -0.265 119.931 120.200 -0.006 0.000 2.140 161 E HA -0.009 4.340 4.350 -0.001 0.000 0.191 161 E C 2.612 179.220 176.600 0.013 0.000 0.973 161 E CA 1.846 58.250 56.400 0.006 0.000 0.829 161 E CB -0.158 29.551 29.700 0.016 0.000 0.781 161 E HN 0.826 nan 8.360 nan 0.000 0.466 162 T N -1.579 112.987 114.554 0.020 0.000 3.023 162 T HA 0.234 4.583 4.350 -0.001 0.000 0.253 162 T C 0.842 175.560 174.700 0.031 0.000 1.038 162 T CA 0.129 62.251 62.100 0.037 0.000 0.962 162 T CB 0.477 69.383 68.868 0.064 0.000 1.018 162 T HN 0.048 nan 8.240 nan 0.000 0.521 163 G N 0.812 109.613 108.800 0.001 0.000 2.477 163 G HA2 0.513 4.472 3.960 -0.001 0.000 0.304 163 G HA3 0.513 4.472 3.960 -0.001 0.000 0.304 163 G C -0.498 174.378 174.900 -0.039 0.000 1.175 163 G CA -0.624 44.468 45.100 -0.013 0.000 0.907 163 G HN 0.304 nan 8.290 nan 0.000 0.509 164 S N 0.007 115.673 115.700 -0.058 0.000 2.560 164 S HA 0.078 4.547 4.470 -0.001 0.000 0.284 164 S C 1.189 175.693 174.600 -0.160 0.000 1.327 164 S CA -0.281 57.865 58.200 -0.089 0.000 1.055 164 S CB 1.149 64.273 63.200 -0.126 0.000 0.868 164 S HN 0.556 nan 8.310 nan 0.000 0.506 165 K N 1.320 121.649 120.400 -0.120 0.000 2.356 165 K HA 0.099 4.418 4.320 -0.001 0.000 0.195 165 K C -0.459 175.870 176.600 -0.450 0.000 1.037 165 K CA 0.803 56.933 56.287 -0.261 0.000 1.014 165 K CB 0.171 32.526 32.500 -0.241 0.000 0.815 165 K HN 0.575 nan 8.250 nan 0.000 0.507 166 Y N -0.601 119.590 120.300 -0.181 0.000 2.536 166 Y HA 0.363 4.913 4.550 -0.000 0.000 0.347 166 Y C -0.173 175.560 175.900 -0.277 0.000 1.000 166 Y CA -1.355 56.665 58.100 -0.133 0.000 1.051 166 Y CB 1.147 39.619 38.460 0.020 0.000 1.259 166 Y HN -0.257 nan 8.280 nan 0.000 0.468 167 F N 0.966 121.090 119.950 0.291 0.000 2.422 167 F HA 0.634 5.160 4.527 -0.002 0.000 0.333 167 F C -0.356 175.617 175.800 0.288 0.000 1.095 167 F CA -1.097 57.051 58.000 0.247 0.000 1.038 167 F CB 1.281 40.393 39.000 0.186 0.000 1.156 167 F HN -0.001 nan 8.300 nan 0.000 0.483 168 V N 4.623 124.831 119.914 0.489 0.000 2.409 168 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 168 V C -0.815 175.519 176.094 0.400 0.000 1.020 168 V CA -0.745 61.807 62.300 0.420 0.000 0.848 168 V CB 1.731 33.795 31.823 0.403 0.000 0.990 168 V HN 0.550 nan 8.190 nan 0.000 0.430 169 L N 4.782 126.152 121.223 0.245 0.000 2.295 169 L HA 0.576 4.915 4.340 -0.001 0.000 0.285 169 L C -0.198 176.750 176.870 0.129 0.000 1.035 169 L CA 0.312 55.255 54.840 0.171 0.000 0.806 169 L CB 1.511 43.626 42.059 0.094 0.000 1.214 169 L HN 0.794 nan 8.230 nan 0.000 0.426 170 Q N 3.845 123.756 119.800 0.185 0.000 2.307 170 Q HA 0.614 4.953 4.340 -0.001 0.000 0.262 170 Q C -1.826 174.223 176.000 0.082 0.000 0.961 170 Q CA -0.703 55.208 55.803 0.180 0.000 0.882 170 Q CB 1.693 30.643 28.738 0.354 0.000 1.264 170 Q HN 0.626 nan 8.270 nan 0.000 0.446 171 V N 4.534 124.464 119.914 0.026 0.000 2.448 171 V HA 0.261 4.381 4.120 -0.001 0.000 0.295 171 V C -0.618 175.289 176.094 -0.311 0.000 1.025 171 V CA -0.689 61.504 62.300 -0.178 0.000 0.859 171 V CB 1.507 33.188 31.823 -0.237 0.000 0.988 171 V HN 0.784 nan 8.190 nan 0.000 0.431 172 H N 5.167 123.842 119.070 -0.657 0.000 2.541 172 H HA 0.437 4.992 4.556 -0.002 0.000 0.316 172 H C -1.598 173.337 175.328 -0.654 0.000 1.043 172 H CA -0.596 54.935 56.048 -0.862 0.000 1.232 172 H CB 0.849 29.838 29.762 -1.287 0.000 1.406 172 H HN 0.599 nan 8.280 nan 0.000 0.469 173 Y N 3.826 123.777 120.300 -0.582 0.000 2.341 173 Y HA 0.244 4.793 4.550 -0.002 0.000 0.340 173 Y C 1.103 176.628 175.900 -0.625 0.000 0.997 173 Y CA 0.127 57.961 58.100 -0.444 0.000 1.149 173 Y CB 1.590 39.906 38.460 -0.241 0.000 1.171 173 Y HN 0.779 nan 8.280 nan 0.000 0.494 174 G N 1.959 110.522 108.800 -0.394 0.000 2.873 174 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.170 174 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.170 174 G C -0.371 174.464 174.900 -0.108 0.000 1.608 174 G CA -0.596 44.313 45.100 -0.319 0.000 1.084 174 G HN 0.528 nan 8.290 nan 0.000 0.563 175 D N 0.507 120.883 120.400 -0.040 0.000 2.424 175 D HA 0.184 4.824 4.640 -0.001 0.000 0.244 175 D C -0.041 176.253 176.300 -0.011 0.000 1.134 175 D CA 0.677 54.666 54.000 -0.019 0.000 0.881 175 D CB 1.215 42.015 40.800 -0.000 0.000 1.191 175 D HN -0.110 nan 8.370 nan 0.000 0.445 176 I N 1.143 121.697 120.570 -0.026 0.000 2.530 176 I HA 0.068 4.238 4.170 -0.001 0.000 0.297 176 I C 0.742 176.830 176.117 -0.048 0.000 1.011 176 I CA -0.556 60.726 61.300 -0.030 0.000 1.107 176 I CB 1.708 39.684 38.000 -0.039 0.000 1.285 176 I HN 0.209 nan 8.210 nan 0.000 0.436 177 S N 3.150 118.826 115.700 -0.039 0.000 2.576 177 S HA 0.306 4.776 4.470 -0.001 0.000 0.276 177 S C 1.316 175.838 174.600 -0.130 0.000 1.339 177 S CA 0.186 58.363 58.200 -0.038 0.000 1.039 177 S CB 1.189 64.403 63.200 0.023 0.000 0.902 177 S HN 0.730 nan 8.310 nan 0.000 0.516 178 A N 3.624 126.265 122.820 -0.298 0.000 2.076 178 A HA 0.052 4.371 4.320 -0.001 0.000 0.220 178 A C 0.765 177.977 177.584 -0.620 0.000 1.160 178 A CA 1.275 52.919 52.037 -0.656 0.000 0.653 178 A CB -0.550 17.664 19.000 -1.310 0.000 0.801 178 A HN 0.776 nan 8.150 nan 0.000 0.455 179 F N -1.367 118.576 119.950 -0.012 0.000 2.850 179 F HA 0.358 4.886 4.527 0.002 0.000 0.329 179 F C 1.070 176.863 175.800 -0.012 0.000 1.182 179 F CA -0.281 57.713 58.000 -0.009 0.000 1.270 179 F CB 0.468 39.462 39.000 -0.010 0.000 0.979 179 F HN -0.016 nan 8.300 nan 0.000 0.506 180 R N -0.005 120.534 120.500 0.064 0.000 2.816 180 R HA 0.135 4.474 4.340 -0.001 0.000 0.382 180 R C 0.474 176.812 176.300 0.063 0.000 1.140 180 R CA 0.012 56.142 56.100 0.050 0.000 1.050 180 R CB 0.079 30.365 30.300 -0.023 0.000 1.396 180 R HN 0.024 nan 8.270 nan 0.000 0.583 181 D N 0.482 120.919 120.400 0.061 0.000 2.269 181 D HA -0.059 4.580 4.640 -0.001 0.000 0.208 181 D C 0.718 177.053 176.300 0.058 0.000 0.963 181 D CA 1.191 55.220 54.000 0.048 0.000 0.864 181 D CB 0.346 41.171 40.800 0.043 0.000 0.936 181 D HN 0.316 nan 8.370 nan 0.000 0.505 182 N N -1.101 117.646 118.700 0.079 0.000 2.422 182 N HA -0.056 4.683 4.740 -0.001 0.000 0.181 182 N C 0.313 175.870 175.510 0.079 0.000 1.080 182 N CA 0.073 53.165 53.050 0.069 0.000 0.893 182 N CB 0.182 38.712 38.487 0.073 0.000 0.973 182 N HN 0.140 nan 8.380 nan 0.000 0.456 183 H N 1.392 120.455 119.070 -0.012 0.000 2.620 183 H HA 0.257 4.812 4.556 -0.002 0.000 0.313 183 H C -0.497 174.803 175.328 -0.047 0.000 1.075 183 H CA -0.228 55.807 56.048 -0.020 0.000 1.397 183 H CB 0.434 30.190 29.762 -0.011 0.000 1.446 183 H HN -0.123 nan 8.280 nan 0.000 0.493 184 K N 4.004 124.140 120.400 -0.441 0.000 2.130 184 K HA 0.200 4.520 4.320 -0.001 0.000 0.268 184 K C -0.850 175.483 176.600 -0.445 0.000 0.983 184 K CA -0.638 55.442 56.287 -0.345 0.000 0.893 184 K CB 1.261 33.617 32.500 -0.239 0.000 1.066 184 K HN 0.674 nan 8.250 nan 0.000 0.450 185 D N 0.990 121.245 120.400 -0.241 0.000 2.498 185 D HA 0.253 4.892 4.640 -0.001 0.000 0.247 185 D C -0.879 175.378 176.300 -0.072 0.000 1.070 185 D CA -0.604 53.334 54.000 -0.103 0.000 0.842 185 D CB 1.091 41.932 40.800 0.069 0.000 1.361 185 D HN 0.428 nan 8.370 nan 0.000 0.484 186 C N 2.919 122.190 119.300 -0.048 0.000 2.624 186 C HA 0.392 4.852 4.460 -0.001 0.000 0.263 186 C C 0.229 175.198 174.990 -0.035 0.000 1.587 186 C CA -0.444 58.545 59.018 -0.048 0.000 1.718 186 C CB -1.504 26.199 27.740 -0.062 0.000 3.050 186 C HN 0.541 nan 8.230 nan 0.000 0.517 187 S N 1.204 116.900 115.700 -0.007 0.000 2.568 187 S HA 0.584 5.054 4.470 -0.001 0.000 0.282 187 S C 0.757 175.309 174.600 -0.081 0.000 1.338 187 S CA 0.833 58.995 58.200 -0.064 0.000 1.045 187 S CB 0.962 64.105 63.200 -0.095 0.000 0.873 187 S HN 0.904 nan 8.310 nan 0.000 0.516 188 G N 0.791 109.515 108.800 -0.126 0.000 2.441 188 G HA2 0.450 4.409 3.960 -0.001 0.000 0.225 188 G HA3 0.450 4.409 3.960 -0.001 0.000 0.225 188 G C -1.806 173.017 174.900 -0.129 0.000 1.200 188 G CA -0.422 44.616 45.100 -0.104 0.000 0.947 188 G HN 0.751 nan 8.290 nan 0.000 0.484 189 V N 0.561 120.419 119.914 -0.093 0.000 2.808 189 V HA 0.672 4.792 4.120 -0.001 0.000 0.308 189 V C -0.246 175.783 176.094 -0.108 0.000 1.099 189 V CA -0.738 61.498 62.300 -0.106 0.000 0.920 189 V CB 1.770 33.535 31.823 -0.097 0.000 1.014 189 V HN 0.889 nan 8.190 nan 0.000 0.425 190 S N 2.407 118.041 115.700 -0.110 0.000 2.578 190 S HA 0.775 5.245 4.470 -0.001 0.000 0.283 190 S C -0.442 174.067 174.600 -0.153 0.000 1.195 190 S CA -0.681 57.451 58.200 -0.114 0.000 1.050 190 S CB 1.867 65.010 63.200 -0.094 0.000 1.012 190 S HN 0.512 nan 8.310 nan 0.000 0.511 191 V N 2.429 122.226 119.914 -0.194 0.000 2.531 191 V HA 0.305 4.425 4.120 -0.001 0.000 0.301 191 V C -0.347 175.608 176.094 -0.231 0.000 1.034 191 V CA -0.716 61.398 62.300 -0.310 0.000 0.865 191 V CB 1.443 33.000 31.823 -0.442 0.000 0.995 191 V HN 0.981 nan 8.190 nan 0.000 0.424 192 H N 5.833 124.666 119.070 -0.395 0.000 2.652 192 H HA 0.548 5.103 4.556 -0.001 0.000 0.298 192 H C -1.261 173.841 175.328 -0.377 0.000 1.076 192 H CA -0.799 55.053 56.048 -0.327 0.000 1.360 192 H CB 0.774 30.380 29.762 -0.260 0.000 1.421 192 H HN 0.402 nan 8.280 nan 0.000 0.464 193 L N 4.379 125.396 121.223 -0.344 0.000 2.334 193 L HA 0.322 4.661 4.340 -0.001 0.000 0.273 193 L C 0.341 176.902 176.870 -0.515 0.000 1.013 193 L CA -0.546 53.960 54.840 -0.558 0.000 0.816 193 L CB 1.874 43.339 42.059 -0.990 0.000 1.278 193 L HN 0.611 nan 8.230 nan 0.000 0.431 194 T N 1.039 115.414 114.554 -0.299 0.000 2.893 194 T HA 0.392 4.741 4.350 -0.001 0.000 0.293 194 T C 0.686 175.444 174.700 0.098 0.000 1.027 194 T CA -0.494 61.541 62.100 -0.110 0.000 0.988 194 T CB 1.438 70.227 68.868 -0.131 0.000 1.043 194 T HN 0.647 nan 8.240 nan 0.000 0.461 195 R N 2.018 122.607 120.500 0.147 0.000 2.310 195 R HA 0.209 4.548 4.340 -0.001 0.000 0.202 195 R C 0.248 176.676 176.300 0.213 0.000 0.933 195 R CA -0.003 56.235 56.100 0.229 0.000 1.054 195 R CB 0.196 30.613 30.300 0.196 0.000 0.985 195 R HN 0.372 nan 8.270 nan 0.000 0.489 196 V N 3.747 123.719 119.914 0.097 0.000 2.470 196 V HA 0.100 4.219 4.120 -0.001 0.000 0.276 196 V C -2.070 173.877 176.094 -0.245 0.000 1.040 196 V CA -1.810 60.473 62.300 -0.029 0.000 1.008 196 V CB 0.680 32.460 31.823 -0.072 0.000 0.990 196 V HN -0.022 nan 8.190 nan 0.000 0.477 197 P HA 0.030 nan 4.420 nan 0.000 0.261 197 P C -0.387 176.471 177.300 -0.736 0.000 1.183 197 P CA 0.253 62.906 63.100 -0.745 0.000 0.761 197 P CB 0.294 31.832 31.700 -0.270 0.000 0.785 198 Q N 5.251 124.419 119.800 -1.054 0.000 2.235 198 Q HA 0.190 4.529 4.340 -0.001 0.000 0.250 198 Q C -1.302 174.487 176.000 -0.352 0.000 0.909 198 Q CA -1.953 53.510 55.803 -0.566 0.000 0.910 198 Q CB 0.520 28.968 28.738 -0.484 0.000 1.223 198 Q HN 0.366 nan 8.270 nan 0.000 0.432 199 P HA -0.054 nan 4.420 nan 0.000 0.220 199 P C -0.048 177.189 177.300 -0.105 0.000 1.148 199 P CA 1.019 64.023 63.100 -0.160 0.000 0.803 199 P CB 0.650 32.264 31.700 -0.143 0.000 0.782 200 L N -0.073 121.081 121.223 -0.115 0.000 2.408 200 L HA 0.438 4.778 4.340 -0.001 0.000 0.268 200 L C -0.449 176.428 176.870 0.011 0.000 0.986 200 L CA -1.084 53.740 54.840 -0.027 0.000 0.820 200 L CB 2.461 44.423 42.059 -0.161 0.000 1.303 200 L HN -0.280 nan 8.230 nan 0.000 0.411 201 I N 2.360 123.018 120.570 0.146 0.000 2.406 201 I HA 0.488 4.658 4.170 -0.001 0.000 0.290 201 I C 0.473 176.694 176.117 0.173 0.000 0.999 201 I CA -0.574 60.828 61.300 0.171 0.000 1.124 201 I CB 1.625 39.774 38.000 0.248 0.000 1.289 201 I HN 0.605 nan 8.210 nan 0.000 0.441 202 A N 4.565 127.356 122.820 -0.048 0.000 2.351 202 A HA 0.838 5.157 4.320 -0.001 0.000 0.257 202 A C 0.458 177.933 177.584 -0.182 0.000 1.087 202 A CA 0.154 52.045 52.037 -0.242 0.000 0.798 202 A CB 0.640 18.974 19.000 -1.110 0.000 1.033 202 A HN 0.932 nan 8.150 nan 0.000 0.488 203 G N -0.688 107.825 108.800 -0.478 0.000 2.749 203 G HA2 0.572 4.532 3.960 -0.001 0.000 0.300 203 G HA3 0.572 4.532 3.960 -0.001 0.000 0.300 203 G C -1.435 173.030 174.900 -0.725 0.000 1.352 203 G CA -0.561 44.246 45.100 -0.489 0.000 0.789 203 G HN 0.781 nan 8.290 nan 0.000 0.509 204 M N 0.190 119.685 119.600 -0.175 0.000 2.327 204 M HA 0.623 5.102 4.480 -0.001 0.000 0.298 204 M C -2.169 174.383 176.300 0.420 0.000 1.065 204 M CA -1.150 54.274 55.300 0.206 0.000 0.916 204 M CB 1.901 34.778 32.600 0.461 0.000 1.630 204 M HN 0.493 nan 8.290 nan 0.000 0.442 205 Y N 5.349 125.884 120.300 0.391 0.000 2.356 205 Y HA 0.645 5.195 4.550 -0.001 0.000 0.334 205 Y C -1.747 174.228 175.900 0.124 0.000 0.958 205 Y CA -1.110 57.123 58.100 0.222 0.000 1.196 205 Y CB 0.982 39.597 38.460 0.259 0.000 1.137 205 Y HN 0.694 nan 8.280 nan 0.000 0.485 206 L N 7.341 128.517 121.223 -0.078 0.000 2.257 206 L HA 0.516 4.856 4.340 -0.001 0.000 0.290 206 L C -1.148 175.703 176.870 -0.032 0.000 1.044 206 L CA -0.393 54.436 54.840 -0.019 0.000 0.810 206 L CB 0.541 42.637 42.059 0.062 0.000 1.193 206 L HN 0.617 nan 8.230 nan 0.000 0.425 207 M N 6.858 126.498 119.600 0.067 0.000 2.180 207 M HA 0.476 4.955 4.480 -0.001 0.000 0.350 207 M C -0.818 175.500 176.300 0.030 0.000 1.125 207 M CA -0.072 55.290 55.300 0.104 0.000 1.031 207 M CB 1.510 34.220 32.600 0.184 0.000 1.623 207 M HN 0.559 nan 8.290 nan 0.000 0.451 208 M N 1.431 121.053 119.600 0.036 0.000 2.386 208 M HA 0.321 4.800 4.480 -0.001 0.000 0.293 208 M C -0.592 175.736 176.300 0.046 0.000 1.120 208 M CA -0.520 54.800 55.300 0.034 0.000 0.909 208 M CB 2.697 35.315 32.600 0.029 0.000 1.661 208 M HN 0.600 nan 8.290 nan 0.000 0.452 209 S N 1.397 117.128 115.700 0.052 0.000 2.499 209 S HA 0.533 5.003 4.470 -0.001 0.000 0.279 209 S C 0.456 175.069 174.600 0.021 0.000 1.219 209 S CA -0.658 57.565 58.200 0.040 0.000 1.062 209 S CB 0.693 63.930 63.200 0.061 0.000 0.978 209 S HN 0.615 nan 8.310 nan 0.000 0.489 210 V N 1.628 121.548 119.914 0.011 0.000 3.485 210 V HA 0.400 4.519 4.120 -0.001 0.000 0.280 210 V C 1.032 177.126 176.094 0.001 0.000 1.495 210 V CA 0.316 62.621 62.300 0.007 0.000 1.018 210 V CB 0.314 32.144 31.823 0.012 0.000 0.818 210 V HN 0.702 nan 8.190 nan 0.000 0.436 211 D N 1.215 121.611 120.400 -0.007 0.000 2.392 211 D HA 0.141 4.781 4.640 -0.001 0.000 0.206 211 D C 0.632 176.920 176.300 -0.020 0.000 1.046 211 D CA 0.825 54.820 54.000 -0.009 0.000 0.865 211 D CB 0.739 41.529 40.800 -0.015 0.000 0.969 211 D HN 0.507 nan 8.370 nan 0.000 0.509 212 T N 0.060 114.589 114.554 -0.042 0.000 2.902 212 T HA 0.568 4.917 4.350 -0.001 0.000 0.283 212 T C -0.246 174.380 174.700 -0.122 0.000 1.009 212 T CA -0.567 61.489 62.100 -0.075 0.000 1.051 212 T CB 2.637 71.460 68.868 -0.075 0.000 0.999 212 T HN -0.282 nan 8.240 nan 0.000 0.474 213 V N 2.661 122.488 119.914 -0.145 0.000 2.789 213 V HA 0.487 4.606 4.120 -0.001 0.000 0.311 213 V C -0.588 175.373 176.094 -0.222 0.000 1.073 213 V CA -0.953 61.207 62.300 -0.233 0.000 0.921 213 V CB 2.022 33.694 31.823 -0.253 0.000 1.009 213 V HN 0.778 nan 8.190 nan 0.000 0.426 214 I N 5.578 125.989 120.570 -0.266 0.000 2.307 214 I HA 0.330 4.499 4.170 -0.001 0.000 0.287 214 I C -2.446 173.577 176.117 -0.157 0.000 1.054 214 I CA -1.817 59.366 61.300 -0.194 0.000 1.218 214 I CB 1.232 39.101 38.000 -0.218 0.000 1.398 214 I HN 0.388 nan 8.210 nan 0.000 0.475 215 P HA 0.124 nan 4.420 nan 0.000 0.271 215 P C -2.307 174.953 177.300 -0.067 0.000 1.226 215 P CA -1.116 61.932 63.100 -0.087 0.000 0.765 215 P CB -0.160 31.502 31.700 -0.064 0.000 0.835 216 P HA -0.104 nan 4.420 nan 0.000 0.264 216 P C 0.943 178.225 177.300 -0.029 0.000 1.179 216 P CA 1.099 64.175 63.100 -0.041 0.000 0.763 216 P CB 0.190 31.872 31.700 -0.030 0.000 0.806 217 G N 1.315 110.102 108.800 -0.023 0.000 2.166 217 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 217 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 217 G C -0.012 174.879 174.900 -0.017 0.000 0.986 217 G CA -0.017 45.074 45.100 -0.016 0.000 0.683 217 G HN 0.650 nan 8.290 nan 0.000 0.527 218 E N 0.514 120.701 120.200 -0.022 0.000 2.200 218 E HA 0.223 4.572 4.350 -0.001 0.000 0.283 218 E C 1.419 178.014 176.600 -0.009 0.000 1.015 218 E CA -0.192 56.198 56.400 -0.017 0.000 0.819 218 E CB 0.981 30.669 29.700 -0.021 0.000 1.081 218 E HN 0.592 nan 8.360 nan 0.000 0.397 219 K N 0.840 121.237 120.400 -0.006 0.000 2.147 219 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 219 K C 0.485 177.087 176.600 0.003 0.000 1.049 219 K CA 0.864 57.149 56.287 -0.003 0.000 0.936 219 K CB 0.118 32.614 32.500 -0.006 0.000 0.722 219 K HN 0.164 nan 8.250 nan 0.000 0.446 220 V N 2.024 121.941 119.914 0.006 0.000 2.569 220 V HA 0.281 4.400 4.120 -0.001 0.000 0.301 220 V C -1.057 175.052 176.094 0.025 0.000 1.044 220 V CA -0.968 61.340 62.300 0.013 0.000 0.874 220 V CB 2.016 33.838 31.823 -0.001 0.000 1.002 220 V HN -0.007 nan 8.190 nan 0.000 0.424 221 V N 4.381 124.333 119.914 0.063 0.000 2.588 221 V HA 0.544 4.663 4.120 -0.001 0.000 0.304 221 V C -0.504 175.659 176.094 0.114 0.000 1.042 221 V CA -0.839 61.503 62.300 0.071 0.000 0.877 221 V CB 2.332 34.190 31.823 0.058 0.000 0.996 221 V HN 0.844 nan 8.190 nan 0.000 0.425 222 N N 3.008 121.744 118.700 0.061 0.000 2.456 222 N HA 0.679 5.419 4.740 -0.001 0.000 0.288 222 N C -0.284 175.258 175.510 0.054 0.000 1.059 222 N CA -0.234 52.848 53.050 0.052 0.000 0.946 222 N CB 2.152 40.640 38.487 0.003 0.000 1.150 222 N HN 0.853 nan 8.380 nan 0.000 0.479 223 A N 1.717 124.595 122.820 0.096 0.000 2.291 223 A HA 0.431 4.751 4.320 -0.001 0.000 0.311 223 A C -0.864 176.692 177.584 -0.046 0.000 1.224 223 A CA -0.764 51.304 52.037 0.052 0.000 0.821 223 A CB 0.558 19.677 19.000 0.199 0.000 1.172 223 A HN 0.463 nan 8.150 nan 0.000 0.494 224 D N 1.726 122.000 120.400 -0.210 0.000 2.192 224 D HA 0.647 5.286 4.640 -0.001 0.000 0.246 224 D C -0.502 175.651 176.300 -0.244 0.000 1.042 224 D CA 0.250 53.967 54.000 -0.472 0.000 0.847 224 D CB 1.756 41.814 40.800 -1.237 0.000 1.186 224 D HN 0.436 nan 8.370 nan 0.000 0.461 225 I N 0.827 121.382 120.570 -0.024 0.000 2.582 225 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 225 I C -0.431 175.847 176.117 0.267 0.000 1.066 225 I CA -0.679 60.684 61.300 0.104 0.000 1.053 225 I CB 2.011 40.085 38.000 0.122 0.000 1.241 225 I HN 0.282 nan 8.210 nan 0.000 0.421 226 S N 3.987 119.813 115.700 0.211 0.000 2.543 226 S HA 0.762 5.231 4.470 -0.001 0.000 0.271 226 S C -1.209 173.463 174.600 0.120 0.000 1.148 226 S CA -0.667 57.657 58.200 0.207 0.000 0.914 226 S CB 1.525 64.903 63.200 0.297 0.000 1.096 226 S HN 0.662 nan 8.310 nan 0.000 0.471 227 c N 2.039 120.695 118.600 0.093 0.000 2.797 227 c HA 0.634 5.203 4.570 -0.001 0.000 0.306 227 c C -0.118 173.988 174.090 0.027 0.000 1.207 227 c CA -0.592 55.780 56.329 0.071 0.000 1.507 227 c CB 1.883 44.472 42.510 0.131 0.000 2.028 227 c HN 1.053 nan 8.230 nan 0.000 0.475 228 Q N 0.749 120.540 119.800 -0.015 0.000 2.340 228 Q HA 0.314 4.653 4.340 -0.001 0.000 0.249 228 Q C -1.483 174.489 176.000 -0.047 0.000 0.957 228 Q CA -0.045 55.723 55.803 -0.058 0.000 0.882 228 Q CB 0.728 29.401 28.738 -0.108 0.000 1.235 228 Q HN 0.752 nan 8.270 nan 0.000 0.439 229 Y N 2.640 122.810 120.300 -0.218 0.000 2.330 229 Y HA 0.297 4.846 4.550 -0.001 0.000 0.336 229 Y C -0.446 175.192 175.900 -0.436 0.000 1.036 229 Y CA -0.075 57.882 58.100 -0.239 0.000 1.125 229 Y CB 1.013 39.329 38.460 -0.240 0.000 1.194 229 Y HN 0.624 nan 8.280 nan 0.000 0.469 230 K N 6.337 126.201 120.400 -0.894 0.000 2.895 230 K HA 0.207 4.526 4.320 -0.001 0.000 0.200 230 K C -0.875 175.304 176.600 -0.702 0.000 1.133 230 K CA -0.169 55.425 56.287 -1.154 0.000 1.060 230 K CB 0.507 32.366 32.500 -1.068 0.000 0.735 230 K HN 0.618 nan 8.250 nan 0.000 0.451 231 M N -0.117 119.013 119.600 -0.784 0.000 2.823 231 M HA 0.335 4.815 4.480 -0.001 0.000 0.282 231 M C 0.477 176.794 176.300 0.029 0.000 1.177 231 M CA -0.801 54.313 55.300 -0.309 0.000 0.871 231 M CB 0.049 32.411 32.600 -0.397 0.000 1.595 231 M HN -0.047 nan 8.290 nan 0.000 0.524 232 Y N 0.552 120.899 120.300 0.078 0.000 2.546 232 Y HA 0.021 4.570 4.550 -0.001 0.000 0.351 232 Y C -1.646 174.358 175.900 0.173 0.000 1.266 232 Y CA -0.328 57.814 58.100 0.070 0.000 1.487 232 Y CB -0.619 37.821 38.460 -0.033 0.000 1.365 232 Y HN 0.359 nan 8.280 nan 0.000 0.642 233 P HA 0.003 nan 4.420 nan 0.000 0.266 233 P C -0.785 176.426 177.300 -0.148 0.000 1.195 233 P CA 0.265 63.350 63.100 -0.025 0.000 0.768 233 P CB 0.306 31.987 31.700 -0.031 0.000 0.838 234 M N 1.700 121.033 119.600 -0.444 0.000 2.535 234 M HA 0.533 5.012 4.480 -0.001 0.000 0.314 234 M C -1.054 174.818 176.300 -0.713 0.000 1.153 234 M CA -0.316 54.713 55.300 -0.451 0.000 0.924 234 M CB 2.287 34.571 32.600 -0.526 0.000 1.710 234 M HN 0.237 nan 8.290 nan 0.000 0.451 235 H N 2.126 121.088 119.070 -0.181 0.000 2.708 235 H HA 0.434 4.989 4.556 -0.001 0.000 0.320 235 H C -1.092 174.081 175.328 -0.258 0.000 0.991 235 H CA -0.734 55.125 56.048 -0.316 0.000 1.243 235 H CB 1.721 31.180 29.762 -0.505 0.000 1.446 235 H HN 0.586 nan 8.280 nan 0.000 0.502 236 V N 5.791 125.697 119.914 -0.013 0.000 2.427 236 V HA -0.037 4.082 4.120 -0.001 0.000 0.268 236 V C 0.762 176.943 176.094 0.146 0.000 1.046 236 V CA 0.146 62.481 62.300 0.059 0.000 0.970 236 V CB -0.443 31.387 31.823 0.012 0.000 1.001 236 V HN 0.745 nan 8.190 nan 0.000 0.476 237 F N 2.603 122.605 119.950 0.087 0.000 2.746 237 F HA 0.876 5.402 4.527 -0.001 0.000 0.320 237 F C 0.382 176.295 175.800 0.187 0.000 1.097 237 F CA -0.017 58.071 58.000 0.146 0.000 1.195 237 F CB 0.204 39.330 39.000 0.210 0.000 1.056 237 F HN 0.459 nan 8.300 nan 0.000 0.562 238 A N 0.506 123.157 122.820 -0.282 0.000 2.610 238 A HA 0.724 5.044 4.320 -0.001 0.000 0.291 238 A C -1.995 175.726 177.584 0.229 0.000 1.086 238 A CA -0.542 51.478 52.037 -0.028 0.000 0.677 238 A CB 1.019 19.912 19.000 -0.179 0.000 1.278 238 A HN 0.608 nan 8.150 nan 0.000 0.414 239 Y N -1.377 119.101 120.300 0.297 0.000 2.638 239 Y HA 0.895 5.444 4.550 -0.001 0.000 0.335 239 Y C -0.826 175.174 175.900 0.166 0.000 1.155 239 Y CA -1.064 57.227 58.100 0.317 0.000 1.046 239 Y CB 1.218 39.778 38.460 0.167 0.000 1.303 239 Y HN 0.939 nan 8.280 nan 0.000 0.460 240 R N 1.725 122.228 120.500 0.005 0.000 2.651 240 R HA 0.774 5.113 4.340 -0.001 0.000 0.278 240 R C -1.888 174.510 176.300 0.163 0.000 1.010 240 R CA -0.964 54.968 56.100 -0.280 0.000 0.896 240 R CB 2.452 32.098 30.300 -1.090 0.000 1.211 240 R HN 1.024 nan 8.270 nan 0.000 0.456 241 V N 0.385 120.396 119.914 0.162 0.000 2.667 241 V HA 0.685 4.804 4.120 -0.001 0.000 0.308 241 V C -1.245 175.001 176.094 0.253 0.000 1.048 241 V CA -0.639 61.797 62.300 0.228 0.000 0.928 241 V CB 1.638 33.557 31.823 0.159 0.000 1.004 241 V HN 0.958 nan 8.190 nan 0.000 0.444 242 H N 2.196 121.371 119.070 0.175 0.000 3.017 242 H HA 0.756 5.311 4.556 -0.002 0.000 0.340 242 H C -0.377 175.031 175.328 0.133 0.000 1.014 242 H CA 0.638 56.790 56.048 0.173 0.000 1.341 242 H CB 1.808 31.744 29.762 0.291 0.000 1.739 242 H HN 1.314 nan 8.280 nan 0.000 0.506 243 T N 0.742 115.036 114.554 -0.434 0.000 2.696 243 T HA 0.454 4.803 4.350 -0.001 0.000 0.291 243 T C -0.245 174.289 174.700 -0.276 0.000 1.095 243 T CA -0.814 61.084 62.100 -0.337 0.000 1.026 243 T CB 1.661 70.498 68.868 -0.053 0.000 1.390 243 T HN 0.678 nan 8.240 nan 0.000 0.513 244 H N -0.578 118.489 119.070 -0.007 0.000 3.188 244 H HA 0.346 4.902 4.556 0.000 0.000 0.204 244 H C 1.725 177.190 175.328 0.229 0.000 1.565 244 H CA -0.357 55.766 56.048 0.126 0.000 1.695 244 H CB 0.143 30.041 29.762 0.227 0.000 1.392 244 H HN 0.855 nan 8.280 nan 0.000 0.965 245 H N 0.348 119.531 119.070 0.188 0.000 2.489 245 H HA -0.083 4.474 4.556 0.001 0.000 0.295 245 H C 1.506 176.905 175.328 0.118 0.000 1.082 245 H CA 1.142 57.258 56.048 0.113 0.000 1.295 245 H CB -0.575 29.236 29.762 0.081 0.000 1.380 245 H HN 0.346 nan 8.280 nan 0.000 0.548 246 L N 0.693 121.810 121.223 -0.178 0.000 2.558 246 L HA 0.246 4.585 4.340 -0.001 0.000 0.225 246 L C 1.276 178.239 176.870 0.154 0.000 1.128 246 L CA 0.150 54.952 54.840 -0.063 0.000 0.868 246 L CB -0.069 41.908 42.059 -0.136 0.000 1.006 246 L HN 0.247 nan 8.230 nan 0.000 0.454 247 G N 0.308 109.134 108.800 0.043 0.000 2.365 247 G HA2 0.126 4.086 3.960 -0.001 0.000 0.249 247 G HA3 0.126 4.086 3.960 -0.001 0.000 0.249 247 G C 0.515 175.278 174.900 -0.228 0.000 1.288 247 G CA -0.179 44.696 45.100 -0.376 0.000 0.887 247 G HN 0.215 nan 8.290 nan 0.000 0.524 248 K N 0.677 120.908 120.400 -0.282 0.000 2.306 248 K HA 0.363 4.682 4.320 -0.001 0.000 0.200 248 K C 0.175 176.683 176.600 -0.154 0.000 1.083 248 K CA 0.111 56.304 56.287 -0.158 0.000 0.959 248 K CB 1.038 33.468 32.500 -0.116 0.000 0.994 248 K HN 0.340 nan 8.250 nan 0.000 0.492 249 V N 0.647 120.439 119.914 -0.203 0.000 3.098 249 V HA 0.366 4.485 4.120 -0.001 0.000 0.294 249 V C -2.136 173.865 176.094 -0.157 0.000 1.351 249 V CA -0.812 61.401 62.300 -0.144 0.000 0.999 249 V CB 2.302 34.068 31.823 -0.095 0.000 1.104 249 V HN -0.200 nan 8.190 nan 0.000 0.438 250 V N 4.408 124.263 119.914 -0.098 0.000 2.686 250 V HA 0.820 4.939 4.120 -0.001 0.000 0.306 250 V C -0.344 175.728 176.094 -0.037 0.000 1.065 250 V CA -0.294 61.971 62.300 -0.060 0.000 0.894 250 V CB 2.214 34.017 31.823 -0.032 0.000 1.004 250 V HN 0.991 nan 8.190 nan 0.000 0.424 251 S N 2.067 117.768 115.700 0.002 0.000 2.548 251 S HA 0.874 5.343 4.470 -0.001 0.000 0.286 251 S C -0.026 174.563 174.600 -0.018 0.000 1.098 251 S CA -0.635 57.530 58.200 -0.059 0.000 0.930 251 S CB 2.154 65.397 63.200 0.072 0.000 1.070 251 S HN 1.142 nan 8.310 nan 0.000 0.480 252 G N 0.991 109.651 108.800 -0.234 0.000 2.513 252 G HA2 0.712 4.671 3.960 -0.001 0.000 0.317 252 G HA3 0.712 4.671 3.960 -0.001 0.000 0.317 252 G C -1.945 172.746 174.900 -0.349 0.000 1.277 252 G CA -0.458 44.558 45.100 -0.140 0.000 0.955 252 G HN 0.494 nan 8.290 nan 0.000 0.484 253 Y N -0.090 120.207 120.300 -0.004 0.000 2.534 253 Y HA 0.547 5.096 4.550 -0.001 0.000 0.345 253 Y C 0.252 176.065 175.900 -0.146 0.000 1.031 253 Y CA -1.085 57.007 58.100 -0.013 0.000 1.022 253 Y CB 2.360 40.934 38.460 0.192 0.000 1.292 253 Y HN 0.563 nan 8.280 nan 0.000 0.459 254 R N 2.104 122.589 120.500 -0.025 0.000 2.265 254 R HA 0.708 5.047 4.340 -0.001 0.000 0.319 254 R C -1.851 174.315 176.300 -0.223 0.000 1.006 254 R CA -0.444 55.557 56.100 -0.164 0.000 0.880 254 R CB 0.765 30.961 30.300 -0.173 0.000 1.077 254 R HN 0.572 nan 8.270 nan 0.000 0.454 255 V N 5.604 125.281 119.914 -0.396 0.000 2.398 255 V HA 0.470 4.590 4.120 -0.001 0.000 0.286 255 V C -0.098 175.797 176.094 -0.332 0.000 1.026 255 V CA -0.710 61.263 62.300 -0.545 0.000 0.868 255 V CB 1.367 32.593 31.823 -0.996 0.000 0.982 255 V HN 0.752 nan 8.190 nan 0.000 0.443 256 R N 3.764 124.121 120.500 -0.238 0.000 2.502 256 R HA 0.392 4.731 4.340 -0.001 0.000 0.300 256 R C 0.023 176.254 176.300 -0.115 0.000 0.984 256 R CA -0.493 55.518 56.100 -0.150 0.000 0.882 256 R CB 0.689 30.924 30.300 -0.107 0.000 1.180 256 R HN 0.883 nan 8.270 nan 0.000 0.444 257 N N 3.111 121.753 118.700 -0.096 0.000 2.714 257 N HA -0.252 4.488 4.740 -0.001 0.000 0.252 257 N C 0.586 176.060 175.510 -0.061 0.000 1.014 257 N CA 0.919 53.930 53.050 -0.065 0.000 0.735 257 N CB -0.708 37.755 38.487 -0.040 0.000 0.924 257 N HN 1.083 nan 8.380 nan 0.000 0.540 258 G N -1.302 107.438 108.800 -0.099 0.000 2.184 258 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.264 258 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.264 258 G C -0.147 174.755 174.900 0.004 0.000 0.975 258 G CA 0.695 45.761 45.100 -0.056 0.000 0.642 258 G HN 0.560 nan 8.290 nan 0.000 0.536 259 Q N -0.934 118.844 119.800 -0.037 0.000 2.293 259 Q HA 0.557 4.896 4.340 -0.001 0.000 0.261 259 Q C -0.771 175.242 176.000 0.023 0.000 0.960 259 Q CA -0.834 55.006 55.803 0.061 0.000 0.882 259 Q CB 1.149 29.911 28.738 0.041 0.000 1.275 259 Q HN 0.348 nan 8.270 nan 0.000 0.445 260 W N 1.564 122.815 121.300 -0.082 0.000 2.361 260 W HA 0.359 5.018 4.660 -0.002 0.000 0.309 260 W C -0.185 176.371 176.519 0.062 0.000 1.122 260 W CA -0.329 56.980 57.345 -0.060 0.000 1.208 260 W CB 1.457 30.779 29.460 -0.229 0.000 1.246 260 W HN 0.332 nan 8.180 nan 0.000 0.490 261 T N 4.779 119.508 114.554 0.291 0.000 2.786 261 T HA 0.305 4.654 4.350 -0.001 0.000 0.283 261 T C -0.653 174.179 174.700 0.221 0.000 0.992 261 T CA -0.704 61.523 62.100 0.212 0.000 0.954 261 T CB 0.818 69.729 68.868 0.072 0.000 0.934 261 T HN 0.223 nan 8.240 nan 0.000 0.440 262 L N 4.566 125.858 121.223 0.115 0.000 2.499 262 L HA 0.280 4.620 4.340 -0.001 0.000 0.273 262 L C 0.813 177.520 176.870 -0.272 0.000 1.195 262 L CA 0.594 55.240 54.840 -0.324 0.000 0.882 262 L CB -0.006 41.893 42.059 -0.266 0.000 1.133 262 L HN 0.737 nan 8.230 nan 0.000 0.483 263 I N 3.085 123.418 120.570 -0.395 0.000 2.512 263 I HA 0.301 4.470 4.170 -0.001 0.000 0.247 263 I C 1.084 176.926 176.117 -0.459 0.000 1.094 263 I CA 0.776 61.900 61.300 -0.294 0.000 1.427 263 I CB -0.083 37.766 38.000 -0.251 0.000 1.149 263 I HN 0.784 nan 8.210 nan 0.000 0.438 264 G N 0.800 109.158 108.800 -0.736 0.000 2.489 264 G HA2 0.568 4.527 3.960 -0.001 0.000 0.291 264 G HA3 0.568 4.527 3.960 -0.001 0.000 0.291 264 G C -1.638 172.773 174.900 -0.815 0.000 1.487 264 G CA -0.856 43.613 45.100 -1.053 0.000 0.795 264 G HN 0.196 nan 8.290 nan 0.000 0.513 265 R N -0.305 119.901 120.500 -0.489 0.000 2.584 265 R HA 0.813 5.152 4.340 -0.001 0.000 0.276 265 R C -1.525 174.721 176.300 -0.090 0.000 1.046 265 R CA -1.094 54.865 56.100 -0.234 0.000 0.906 265 R CB 2.376 32.574 30.300 -0.171 0.000 1.215 265 R HN 0.569 nan 8.270 nan 0.000 0.449 266 Q N 1.458 121.229 119.800 -0.048 0.000 2.435 266 Q HA 0.266 4.605 4.340 -0.001 0.000 0.282 266 Q C -1.678 174.274 176.000 -0.080 0.000 1.020 266 Q CA -0.731 55.021 55.803 -0.086 0.000 0.820 266 Q CB 2.087 30.770 28.738 -0.092 0.000 1.436 266 Q HN 0.649 nan 8.270 nan 0.000 0.395 267 N N 3.420 122.061 118.700 -0.098 0.000 2.452 267 N HA 0.129 4.869 4.740 -0.001 0.000 0.266 267 N C -1.853 173.625 175.510 -0.054 0.000 1.209 267 N CA -1.155 51.849 53.050 -0.078 0.000 0.929 267 N CB 1.071 39.518 38.487 -0.066 0.000 1.063 267 N HN 0.450 nan 8.380 nan 0.000 0.472 268 P HA -0.031 nan 4.420 nan 0.000 0.237 268 P C 0.377 177.685 177.300 0.013 0.000 1.178 268 P CA 0.763 63.854 63.100 -0.016 0.000 0.766 268 P CB 0.529 32.195 31.700 -0.056 0.000 0.876 269 Q N -0.504 119.300 119.800 0.007 0.000 2.389 269 Q HA 0.147 4.486 4.340 -0.001 0.000 0.204 269 Q C 1.220 177.247 176.000 0.044 0.000 0.944 269 Q CA 0.168 55.993 55.803 0.037 0.000 0.908 269 Q CB -0.260 28.497 28.738 0.030 0.000 1.002 269 Q HN 0.385 nan 8.270 nan 0.000 0.493 270 L N 2.051 123.288 121.223 0.023 0.000 2.466 270 L HA 0.159 4.498 4.340 -0.001 0.000 0.257 270 L C -1.845 175.062 176.870 0.062 0.000 1.189 270 L CA -1.926 52.933 54.840 0.032 0.000 0.813 270 L CB -0.275 41.782 42.059 -0.004 0.000 1.118 270 L HN -0.125 nan 8.230 nan 0.000 0.471 271 P HA -0.103 nan 4.420 nan 0.000 0.255 271 P C -0.969 176.329 177.300 -0.004 0.000 1.161 271 P CA 0.582 63.678 63.100 -0.007 0.000 0.768 271 P CB 0.082 31.723 31.700 -0.098 0.000 0.746 272 Q N 1.979 121.725 119.800 -0.089 0.000 3.179 272 Q HA 0.344 4.683 4.340 -0.001 0.000 0.328 272 Q C 0.620 176.407 176.000 -0.356 0.000 1.336 272 Q CA -0.441 55.280 55.803 -0.136 0.000 0.939 272 Q CB 0.126 28.813 28.738 -0.086 0.000 1.658 272 Q HN 0.481 nan 8.270 nan 0.000 0.486 273 A N 0.326 122.895 122.820 -0.419 0.000 2.257 273 A HA 0.530 4.849 4.320 -0.001 0.000 0.290 273 A C -0.600 176.544 177.584 -0.733 0.000 1.201 273 A CA -0.466 51.218 52.037 -0.589 0.000 0.863 273 A CB 0.437 19.045 19.000 -0.653 0.000 1.256 273 A HN 0.412 nan 8.150 nan 0.000 0.506 274 F N 0.117 119.739 119.950 -0.547 0.000 2.404 274 F HA 0.395 4.922 4.527 -0.000 0.000 0.358 274 F C -0.558 174.867 175.800 -0.625 0.000 1.120 274 F CA 0.575 58.295 58.000 -0.466 0.000 1.144 274 F CB 0.533 39.361 39.000 -0.287 0.000 1.133 274 F HN 0.336 nan 8.300 nan 0.000 0.495 275 Y N 4.942 124.984 120.300 -0.430 0.000 2.304 275 Y HA 0.297 4.846 4.550 -0.002 0.000 0.328 275 Y C -1.883 173.869 175.900 -0.246 0.000 1.123 275 Y CA -2.617 55.237 58.100 -0.409 0.000 1.218 275 Y CB 0.439 38.511 38.460 -0.646 0.000 1.207 275 Y HN 0.374 nan 8.280 nan 0.000 0.495 276 P HA 0.058 nan 4.420 nan 0.000 0.275 276 P C -0.794 176.649 177.300 0.238 0.000 1.228 276 P CA -0.121 63.073 63.100 0.158 0.000 0.786 276 P CB 1.290 33.073 31.700 0.138 0.000 0.927 277 V N 3.828 123.898 119.914 0.260 0.000 2.385 277 V HA 0.045 4.164 4.120 -0.001 0.000 0.269 277 V C 2.025 178.193 176.094 0.124 0.000 1.043 277 V CA 0.061 62.501 62.300 0.233 0.000 0.906 277 V CB 0.343 32.300 31.823 0.224 0.000 0.995 277 V HN 0.676 nan 8.190 nan 0.000 0.467 278 E N 3.122 123.341 120.200 0.032 0.000 2.048 278 E HA -0.184 4.165 4.350 -0.001 0.000 0.202 278 E C 0.097 176.473 176.600 -0.373 0.000 1.021 278 E CA 1.343 57.634 56.400 -0.182 0.000 0.825 278 E CB 0.106 29.660 29.700 -0.244 0.000 0.756 278 E HN 0.707 nan 8.360 nan 0.000 0.454 279 H N -0.286 118.846 119.070 0.103 0.000 2.646 279 H HA 0.311 4.867 4.556 -0.001 0.000 0.328 279 H C -2.321 173.073 175.328 0.111 0.000 0.998 279 H CA -2.349 53.759 56.048 0.100 0.000 1.225 279 H CB 1.138 30.943 29.762 0.072 0.000 1.457 279 H HN 0.052 nan 8.280 nan 0.000 0.505 280 P HA -0.085 nan 4.420 nan 0.000 0.264 280 P C -0.251 177.141 177.300 0.154 0.000 1.179 280 P CA 0.113 63.335 63.100 0.203 0.000 0.763 280 P CB 0.715 32.552 31.700 0.229 0.000 0.806 281 V N 4.394 124.365 119.914 0.094 0.000 2.347 281 V HA 0.146 4.265 4.120 -0.001 0.000 0.280 281 V C 0.253 176.338 176.094 -0.015 0.000 1.021 281 V CA -0.593 61.727 62.300 0.032 0.000 0.847 281 V CB 1.104 32.915 31.823 -0.020 0.000 0.990 281 V HN 0.612 nan 8.190 nan 0.000 0.444 282 D N 5.102 125.508 120.400 0.010 0.000 2.351 282 D HA 0.290 4.929 4.640 -0.001 0.000 0.251 282 D C -0.558 175.599 176.300 -0.238 0.000 1.137 282 D CA -0.221 53.729 54.000 -0.084 0.000 0.879 282 D CB 2.254 43.099 40.800 0.075 0.000 1.181 282 D HN 0.210 nan 8.370 nan 0.000 0.448 283 V N 2.284 121.933 119.914 -0.442 0.000 2.444 283 V HA 0.432 4.551 4.120 -0.001 0.000 0.294 283 V C 0.473 176.169 176.094 -0.663 0.000 1.022 283 V CA -0.516 61.434 62.300 -0.584 0.000 0.850 283 V CB 1.437 32.770 31.823 -0.816 0.000 0.992 283 V HN 0.916 nan 8.190 nan 0.000 0.426 284 T N 1.287 115.613 114.554 -0.380 0.000 2.888 284 T HA 0.674 5.024 4.350 -0.001 0.000 0.288 284 T C -0.442 174.337 174.700 0.132 0.000 1.063 284 T CA -0.692 61.345 62.100 -0.104 0.000 1.010 284 T CB 1.525 70.371 68.868 -0.038 0.000 1.214 284 T HN 0.247 nan 8.240 nan 0.000 0.533 285 F N 1.484 121.477 119.950 0.070 0.000 2.602 285 F HA 0.388 4.915 4.527 -0.001 0.000 0.385 285 F C 1.552 177.349 175.800 -0.005 0.000 1.063 285 F CA 1.467 59.494 58.000 0.044 0.000 1.233 285 F CB -0.388 38.556 39.000 -0.093 0.000 1.067 285 F HN 1.170 nan 8.300 nan 0.000 0.564 286 G N 3.336 112.176 108.800 0.066 0.000 2.232 286 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.226 286 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.226 286 G C -0.028 174.857 174.900 -0.025 0.000 0.996 286 G CA -0.039 45.102 45.100 0.067 0.000 0.626 286 G HN 0.618 nan 8.290 nan 0.000 0.509 287 D N 0.564 120.938 120.400 -0.044 0.000 2.362 287 D HA 0.527 5.167 4.640 -0.001 0.000 0.242 287 D C 0.905 177.128 176.300 -0.128 0.000 1.132 287 D CA 0.173 54.101 54.000 -0.120 0.000 0.907 287 D CB 0.937 41.624 40.800 -0.189 0.000 1.195 287 D HN 0.343 nan 8.370 nan 0.000 0.429 288 I N 1.497 121.953 120.570 -0.190 0.000 2.412 288 I HA 0.220 4.390 4.170 -0.001 0.000 0.296 288 I C -0.085 175.895 176.117 -0.228 0.000 0.987 288 I CA -0.797 60.392 61.300 -0.185 0.000 1.180 288 I CB 1.203 39.064 38.000 -0.232 0.000 1.340 288 I HN 0.023 nan 8.210 nan 0.000 0.455 289 L N 5.614 126.734 121.223 -0.171 0.000 2.312 289 L HA 0.680 5.020 4.340 -0.001 0.000 0.281 289 L C 0.070 176.899 176.870 -0.068 0.000 1.070 289 L CA -0.241 54.492 54.840 -0.178 0.000 0.805 289 L CB 1.413 43.315 42.059 -0.260 0.000 1.174 289 L HN 0.672 nan 8.230 nan 0.000 0.434 290 A N 2.726 125.530 122.820 -0.027 0.000 2.393 290 A HA 0.926 5.246 4.320 -0.001 0.000 0.306 290 A C -0.988 176.787 177.584 0.318 0.000 1.050 290 A CA -0.402 51.719 52.037 0.140 0.000 0.724 290 A CB 1.743 20.649 19.000 -0.157 0.000 1.248 290 A HN 0.742 nan 8.150 nan 0.000 0.424 291 A N 1.670 124.746 122.820 0.427 0.000 2.475 291 A HA 0.903 5.222 4.320 -0.001 0.000 0.301 291 A C -0.442 177.384 177.584 0.403 0.000 1.059 291 A CA -0.675 51.578 52.037 0.360 0.000 0.710 291 A CB 1.394 20.519 19.000 0.209 0.000 1.288 291 A HN 1.088 nan 8.150 nan 0.000 0.408 292 R N 1.213 121.903 120.500 0.316 0.000 2.532 292 R HA 0.593 4.933 4.340 -0.001 0.000 0.297 292 R C -1.739 174.609 176.300 0.080 0.000 0.984 292 R CA -0.260 55.962 56.100 0.205 0.000 0.884 292 R CB 1.265 31.718 30.300 0.255 0.000 1.182 292 R HN 0.761 nan 8.270 nan 0.000 0.442 293 c N 4.103 122.718 118.600 0.025 0.000 2.341 293 c HA 0.565 5.134 4.570 -0.001 0.000 0.338 293 c C -0.199 173.784 174.090 -0.179 0.000 1.257 293 c CA -0.626 55.621 56.329 -0.136 0.000 1.883 293 c CB 1.131 43.549 42.510 -0.153 0.000 2.334 293 c HN 0.530 nan 8.230 nan 0.000 0.524 294 V N 3.876 123.604 119.914 -0.310 0.000 2.417 294 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 294 V C -0.513 175.328 176.094 -0.421 0.000 1.024 294 V CA -0.212 61.957 62.300 -0.217 0.000 0.861 294 V CB 0.933 32.684 31.823 -0.120 0.000 0.985 294 V HN 0.691 nan 8.190 nan 0.000 0.436 295 F N 1.737 121.656 119.950 -0.051 0.000 2.556 295 F HA 0.700 5.226 4.527 -0.001 0.000 0.327 295 F C 0.502 176.261 175.800 -0.069 0.000 1.059 295 F CA -0.493 57.465 58.000 -0.071 0.000 0.953 295 F CB 2.311 41.260 39.000 -0.085 0.000 1.227 295 F HN 0.424 nan 8.300 nan 0.000 0.478 296 T N -0.429 114.208 114.554 0.138 0.000 2.885 296 T HA 0.586 4.935 4.350 -0.001 0.000 0.285 296 T C 0.471 175.185 174.700 0.023 0.000 1.019 296 T CA -0.240 61.892 62.100 0.053 0.000 1.010 296 T CB 1.404 70.279 68.868 0.011 0.000 1.022 296 T HN 0.751 nan 8.240 nan 0.000 0.466 297 G N 1.842 110.639 108.800 -0.005 0.000 3.228 297 G HA2 0.213 4.172 3.960 -0.001 0.000 0.245 297 G HA3 0.213 4.172 3.960 -0.001 0.000 0.245 297 G C 0.148 175.034 174.900 -0.024 0.000 1.051 297 G CA -0.258 44.822 45.100 -0.033 0.000 0.809 297 G HN 0.732 nan 8.290 nan 0.000 0.531 298 E N 0.658 120.850 120.200 -0.013 0.000 2.480 298 E HA 0.316 4.665 4.350 -0.001 0.000 0.258 298 E C 1.303 177.901 176.600 -0.003 0.000 0.984 298 E CA 0.814 57.210 56.400 -0.007 0.000 0.930 298 E CB 0.596 30.294 29.700 -0.004 0.000 0.936 298 E HN 0.324 nan 8.360 nan 0.000 0.466 299 G N 3.161 111.962 108.800 0.001 0.000 2.179 299 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 299 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 299 G C 0.455 175.363 174.900 0.013 0.000 0.977 299 G CA 0.518 45.623 45.100 0.009 0.000 0.641 299 G HN 0.468 nan 8.290 nan 0.000 0.533 300 R N 0.149 120.651 120.500 0.004 0.000 2.543 300 R HA 0.667 5.006 4.340 -0.001 0.000 0.268 300 R C 1.657 177.958 176.300 0.001 0.000 1.067 300 R CA 0.643 56.746 56.100 0.006 0.000 1.142 300 R CB 0.690 30.983 30.300 -0.013 0.000 1.110 300 R HN 0.401 nan 8.270 nan 0.000 0.549 301 T N -2.356 112.200 114.554 0.004 0.000 3.209 301 T HA 0.442 4.791 4.350 -0.001 0.000 0.295 301 T C -0.329 174.370 174.700 -0.003 0.000 0.977 301 T CA 0.323 62.424 62.100 0.001 0.000 0.922 301 T CB 0.128 69.001 68.868 0.008 0.000 1.152 301 T HN 0.616 nan 8.240 nan 0.000 0.527 302 E N 0.132 120.325 120.200 -0.011 0.000 2.409 302 E HA 0.768 5.117 4.350 -0.001 0.000 0.280 302 E C -0.550 176.018 176.600 -0.054 0.000 1.079 302 E CA -0.756 55.633 56.400 -0.018 0.000 0.840 302 E CB 0.551 30.254 29.700 0.004 0.000 1.309 302 E HN 0.894 nan 8.360 nan 0.000 0.447 303 A N 0.671 123.439 122.820 -0.087 0.000 2.531 303 A HA 0.561 4.880 4.320 -0.001 0.000 0.236 303 A C 0.375 177.808 177.584 -0.253 0.000 1.062 303 A CA 0.873 52.787 52.037 -0.204 0.000 0.760 303 A CB -0.157 18.678 19.000 -0.275 0.000 0.995 303 A HN 0.895 nan 8.150 nan 0.000 0.501 304 T N 2.821 117.187 114.554 -0.313 0.000 2.815 304 T HA 0.461 4.811 4.350 -0.001 0.000 0.289 304 T C -0.771 173.729 174.700 -0.334 0.000 1.000 304 T CA -0.224 61.736 62.100 -0.234 0.000 0.958 304 T CB 0.399 69.171 68.868 -0.160 0.000 0.944 304 T HN 0.672 nan 8.240 nan 0.000 0.442 305 H N 1.847 120.857 119.070 -0.100 0.000 2.610 305 H HA 0.438 4.992 4.556 -0.003 0.000 0.336 305 H C 0.052 175.289 175.328 -0.151 0.000 1.087 305 H CA -0.519 55.462 56.048 -0.112 0.000 1.405 305 H CB 0.432 30.155 29.762 -0.065 0.000 1.460 305 H HN 0.493 nan 8.280 nan 0.000 0.538 306 I N 3.229 123.738 120.570 -0.101 0.000 2.307 306 I HA 0.425 4.595 4.170 -0.001 0.000 0.289 306 I C 0.853 176.936 176.117 -0.057 0.000 1.021 306 I CA 0.211 61.409 61.300 -0.171 0.000 1.224 306 I CB 0.570 38.381 38.000 -0.315 0.000 1.376 306 I HN 0.944 nan 8.210 nan 0.000 0.470 312 D N 1.757 122.236 120.400 0.131 0.000 2.224 312 D HA 0.081 4.721 4.640 -0.001 0.000 0.205 312 D C 0.675 177.130 176.300 0.259 0.000 0.965 312 D CA 1.085 55.198 54.000 0.188 0.000 0.852 312 D CB 0.135 41.028 40.800 0.156 0.000 0.947 312 D HN 0.621 nan 8.370 nan 0.000 0.494 313 E N -0.429 119.800 120.200 0.048 0.000 2.339 313 E HA 0.613 4.963 4.350 -0.001 0.000 0.262 313 E C -0.255 176.189 176.600 -0.260 0.000 0.934 313 E CA -0.671 55.641 56.400 -0.147 0.000 0.802 313 E CB 2.382 31.877 29.700 -0.341 0.000 1.275 313 E HN -0.033 nan 8.360 nan 0.000 0.427 314 M N 0.499 119.906 119.600 -0.322 0.000 2.465 314 M HA 0.313 4.792 4.480 -0.001 0.000 0.284 314 M C -1.191 175.138 176.300 0.049 0.000 1.212 314 M CA -0.769 54.436 55.300 -0.158 0.000 0.910 314 M CB 2.487 34.973 32.600 -0.190 0.000 1.725 314 M HN 0.514 nan 8.290 nan 0.000 0.477 315 c N 2.887 121.564 118.600 0.127 0.000 2.455 315 c HA 0.678 5.247 4.570 -0.001 0.000 0.321 315 c C -1.526 172.633 174.090 0.114 0.000 1.102 315 c CA -0.422 56.021 56.329 0.191 0.000 1.413 315 c CB -0.478 42.191 42.510 0.265 0.000 1.952 315 c HN 0.851 nan 8.230 nan 0.000 0.428 316 N N 3.875 122.648 118.700 0.122 0.000 2.354 316 N HA 0.686 5.425 4.740 -0.001 0.000 0.287 316 N C -1.185 174.367 175.510 0.070 0.000 1.016 316 N CA -0.278 52.810 53.050 0.063 0.000 0.871 316 N CB 1.930 40.512 38.487 0.158 0.000 1.299 316 N HN 0.769 nan 8.380 nan 0.000 0.482 317 L N 2.783 124.003 121.223 -0.005 0.000 2.349 317 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 317 L C -1.717 175.193 176.870 0.068 0.000 0.996 317 L CA -0.602 54.302 54.840 0.107 0.000 0.825 317 L CB 0.628 42.767 42.059 0.134 0.000 1.243 317 L HN 0.439 nan 8.230 nan 0.000 0.412 318 Y N 6.000 126.451 120.300 0.251 0.000 2.385 318 Y HA 0.508 5.056 4.550 -0.002 0.000 0.341 318 Y C -0.015 176.131 175.900 0.411 0.000 0.965 318 Y CA -0.331 57.970 58.100 0.335 0.000 1.180 318 Y CB 1.022 39.672 38.460 0.317 0.000 1.139 318 Y HN 0.447 nan 8.280 nan 0.000 0.502 319 I N 5.156 126.020 120.570 0.490 0.000 2.307 319 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 319 I C -0.253 176.067 176.117 0.338 0.000 1.021 319 I CA -0.354 61.184 61.300 0.397 0.000 1.224 319 I CB 0.867 39.048 38.000 0.301 0.000 1.376 319 I HN 0.556 nan 8.210 nan 0.000 0.470 320 M N 8.508 128.185 119.600 0.128 0.000 2.144 320 M HA 0.350 4.829 4.480 -0.001 0.000 0.356 320 M C -1.318 174.802 176.300 -0.300 0.000 1.217 320 M CA -0.307 54.862 55.300 -0.218 0.000 1.087 320 M CB 0.667 32.872 32.600 -0.657 0.000 1.609 320 M HN 0.518 nan 8.290 nan 0.000 0.467 321 Y N 3.632 123.934 120.300 0.004 0.000 2.605 321 Y HA 0.753 5.302 4.550 -0.001 0.000 0.343 321 Y C -1.821 174.315 175.900 0.394 0.000 1.036 321 Y CA -1.609 56.573 58.100 0.137 0.000 1.065 321 Y CB 0.593 39.096 38.460 0.072 0.000 1.288 321 Y HN 0.627 nan 8.280 nan 0.000 0.481 322 Y N 0.155 120.857 120.300 0.669 0.000 2.509 322 Y HA 0.887 5.436 4.550 -0.001 0.000 0.341 322 Y C -0.992 175.230 175.900 0.537 0.000 1.038 322 Y CA -2.430 55.956 58.100 0.477 0.000 1.089 322 Y CB 1.692 40.264 38.460 0.187 0.000 1.241 322 Y HN 0.695 nan 8.280 nan 0.000 0.468 323 M N 1.803 121.783 119.600 0.633 0.000 2.518 323 M HA 0.275 4.754 4.480 -0.001 0.000 0.300 323 M C -0.802 175.740 176.300 0.404 0.000 1.175 323 M CA -0.864 54.733 55.300 0.495 0.000 0.890 323 M CB 2.684 35.538 32.600 0.424 0.000 1.710 323 M HN 0.914 nan 8.290 nan 0.000 0.453 324 E N 1.107 121.530 120.200 0.371 0.000 2.529 324 E HA 0.055 4.404 4.350 -0.001 0.000 0.259 324 E C 0.671 177.335 176.600 0.106 0.000 0.966 324 E CA 0.390 56.925 56.400 0.225 0.000 0.937 324 E CB 1.019 30.891 29.700 0.286 0.000 0.923 324 E HN 0.759 nan 8.360 nan 0.000 0.468 325 A N 5.625 128.453 122.820 0.013 0.000 1.940 325 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 325 A C 1.865 179.406 177.584 -0.071 0.000 1.176 325 A CA 2.045 54.085 52.037 0.005 0.000 0.631 325 A CB -0.508 18.469 19.000 -0.040 0.000 0.814 325 A HN 0.821 nan 8.150 nan 0.000 0.446 326 K N -1.963 118.273 120.400 -0.272 0.000 2.283 326 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 326 K C 0.842 177.164 176.600 -0.464 0.000 1.048 326 K CA 1.409 57.440 56.287 -0.426 0.000 0.948 326 K CB -0.344 31.782 32.500 -0.623 0.000 0.742 326 K HN 0.525 nan 8.250 nan 0.000 0.458 327 Y N 1.206 121.444 120.300 -0.104 0.000 2.458 327 Y HA 0.398 4.948 4.550 -0.001 0.000 0.256 327 Y C 0.893 176.824 175.900 0.052 0.000 1.159 327 Y CA -0.991 57.014 58.100 -0.158 0.000 1.261 327 Y CB -0.006 38.205 38.460 -0.415 0.000 1.119 327 Y HN 0.067 nan 8.280 nan 0.000 0.524 328 A N 1.504 124.449 122.820 0.208 0.000 2.425 328 A HA 0.449 4.769 4.320 -0.001 0.000 0.249 328 A C -0.287 177.458 177.584 0.269 0.000 1.084 328 A CA -0.078 52.124 52.037 0.276 0.000 0.781 328 A CB 0.186 19.347 19.000 0.269 0.000 1.019 328 A HN 0.258 nan 8.150 nan 0.000 0.490 329 L N 2.248 123.667 121.223 0.327 0.000 2.346 329 L HA 0.267 4.606 4.340 -0.001 0.000 0.276 329 L C 0.976 178.106 176.870 0.433 0.000 1.006 329 L CA -0.261 54.769 54.840 0.317 0.000 0.817 329 L CB 1.984 44.205 42.059 0.270 0.000 1.272 329 L HN 0.886 nan 8.230 nan 0.000 0.421 330 S N 2.800 118.722 115.700 0.371 0.000 2.453 330 S HA 0.015 4.484 4.470 -0.001 0.000 0.231 330 S C -0.053 174.837 174.600 0.483 0.000 1.005 330 S CA 0.813 59.248 58.200 0.392 0.000 0.949 330 S CB -0.030 63.362 63.200 0.319 0.000 0.774 330 S HN 0.463 nan 8.310 nan 0.000 0.510 331 F N 0.595 120.730 119.950 0.309 0.000 2.615 331 F HA 0.638 5.164 4.527 -0.001 0.000 0.312 331 F C -1.355 174.573 175.800 0.213 0.000 1.119 331 F CA -0.985 57.175 58.000 0.267 0.000 0.979 331 F CB 1.002 40.108 39.000 0.177 0.000 1.266 331 F HN -0.152 nan 8.300 nan 0.000 0.444 332 M N 4.088 123.183 119.600 -0.841 0.000 2.593 332 M HA 0.509 4.989 4.480 -0.001 0.000 0.290 332 M C -1.102 174.336 176.300 -1.437 0.000 1.244 332 M CA -0.818 53.944 55.300 -0.896 0.000 0.857 332 M CB 2.761 35.080 32.600 -0.469 0.000 1.738 332 M HN 0.672 nan 8.290 nan 0.000 0.461 333 T N 0.295 114.227 114.554 -1.037 0.000 2.909 333 T HA 0.558 4.907 4.350 -0.001 0.000 0.299 333 T C -2.068 172.336 174.700 -0.494 0.000 1.073 333 T CA -0.491 61.175 62.100 -0.723 0.000 0.999 333 T CB 1.503 70.218 68.868 -0.255 0.000 1.098 333 T HN 0.858 nan 8.240 nan 0.000 0.477 334 c N 3.910 122.350 118.600 -0.266 0.000 2.369 334 c HA 0.775 5.344 4.570 -0.001 0.000 0.322 334 c C 1.334 175.434 174.090 0.017 0.000 1.258 334 c CA 0.029 56.346 56.329 -0.020 0.000 1.487 334 c CB 0.112 42.736 42.510 0.190 0.000 2.165 334 c HN 1.051 nan 8.230 nan 0.000 0.483 335 T N 1.449 116.014 114.554 0.019 0.000 3.200 335 T HA 0.271 4.620 4.350 -0.001 0.000 0.284 335 T C 0.081 174.799 174.700 0.029 0.000 1.009 335 T CA -0.305 61.811 62.100 0.028 0.000 0.907 335 T CB -0.273 68.610 68.868 0.024 0.000 1.120 335 T HN 0.881 nan 8.240 nan 0.000 0.534 336 K N 0.370 120.792 120.400 0.036 0.000 2.349 336 K HA 0.608 4.928 4.320 -0.001 0.000 0.243 336 K C -1.414 175.211 176.600 0.042 0.000 1.058 336 K CA -1.058 55.248 56.287 0.031 0.000 0.871 336 K CB 1.132 33.647 32.500 0.025 0.000 1.337 336 K HN -0.091 nan 8.250 nan 0.000 0.469 337 N N 1.220 119.938 118.700 0.030 0.000 2.746 337 N HA 0.113 4.853 4.740 -0.001 0.000 0.250 337 N C -0.214 175.330 175.510 0.056 0.000 1.146 337 N CA -0.421 52.654 53.050 0.040 0.000 0.828 337 N CB 1.258 39.728 38.487 -0.028 0.000 1.158 337 N HN 0.504 nan 8.380 nan 0.000 0.519 338 V N 1.969 121.927 119.914 0.073 0.000 2.591 338 V HA 0.244 4.364 4.120 -0.001 0.000 0.249 338 V C 0.846 176.979 176.094 0.065 0.000 1.053 338 V CA 1.729 64.061 62.300 0.053 0.000 1.068 338 V CB -0.152 31.692 31.823 0.034 0.000 0.689 338 V HN 0.673 nan 8.190 nan 0.000 0.462 339 A N 0.472 123.359 122.820 0.113 0.000 3.218 339 A HA 0.526 4.845 4.320 -0.001 0.000 0.321 339 A C -1.214 176.518 177.584 0.245 0.000 1.012 339 A CA -0.743 51.370 52.037 0.126 0.000 0.948 339 A CB 0.206 19.245 19.000 0.066 0.000 1.050 339 A HN 0.400 nan 8.150 nan 0.000 0.492 340 P HA -0.198 nan 4.420 nan 0.000 0.216 340 P C 0.503 177.974 177.300 0.286 0.000 1.150 340 P CA 1.233 64.461 63.100 0.212 0.000 0.837 340 P CB 0.238 31.979 31.700 0.068 0.000 0.786 341 D N -0.634 119.875 120.400 0.182 0.000 2.218 341 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 341 D C 1.959 178.366 176.300 0.177 0.000 0.976 341 D CA 0.795 54.883 54.000 0.148 0.000 0.853 341 D CB -0.536 40.316 40.800 0.088 0.000 0.939 341 D HN 0.210 nan 8.370 nan 0.000 0.481 342 M N -0.317 119.404 119.600 0.201 0.000 2.202 342 M HA -0.193 4.286 4.480 -0.001 0.000 0.262 342 M C 1.353 177.781 176.300 0.214 0.000 1.063 342 M CA 1.259 56.654 55.300 0.158 0.000 1.097 342 M CB -0.075 32.532 32.600 0.011 0.000 1.382 342 M HN -0.104 nan 8.290 nan 0.000 0.413 343 F N -0.154 119.912 119.950 0.195 0.000 2.604 343 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 343 F C 2.086 177.883 175.800 -0.004 0.000 1.131 343 F CA 0.860 58.934 58.000 0.123 0.000 1.457 343 F CB -0.493 38.563 39.000 0.093 0.000 1.095 343 F HN 0.105 nan 8.300 nan 0.000 0.574 344 R N -0.330 120.266 120.500 0.161 0.000 2.120 344 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 344 R C 1.378 177.656 176.300 -0.036 0.000 1.123 344 R CA 1.755 57.887 56.100 0.054 0.000 0.975 344 R CB -0.889 29.442 30.300 0.051 0.000 0.866 344 R HN 0.276 nan 8.270 nan 0.000 0.446 345 T N -1.642 112.877 114.554 -0.058 0.000 3.248 345 T HA 0.298 4.647 4.350 -0.001 0.000 0.271 345 T C 0.580 174.965 174.700 -0.525 0.000 1.005 345 T CA -0.448 61.551 62.100 -0.167 0.000 0.902 345 T CB -0.144 68.697 68.868 -0.046 0.000 1.102 345 T HN 0.074 nan 8.240 nan 0.000 0.548 346 I N 2.821 122.924 120.570 -0.777 0.000 2.815 346 I HA 0.136 4.306 4.170 -0.001 0.000 0.291 346 I C -1.977 173.524 176.117 -1.026 0.000 1.209 346 I CA -1.906 58.459 61.300 -1.558 0.000 1.431 346 I CB 0.789 38.186 38.000 -1.005 0.000 1.351 346 I HN 0.070 nan 8.210 nan 0.000 0.585 347 P HA -0.047 nan 4.420 nan 0.000 0.264 347 P C 0.047 177.131 177.300 -0.361 0.000 1.183 347 P CA 0.152 62.904 63.100 -0.580 0.000 0.763 347 P CB 0.724 32.140 31.700 -0.474 0.000 0.807 348 A N 3.822 126.506 122.820 -0.226 0.000 1.986 348 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 348 A C 1.930 179.458 177.584 -0.093 0.000 1.171 348 A CA 1.569 53.521 52.037 -0.142 0.000 0.640 348 A CB -0.919 18.018 19.000 -0.104 0.000 0.811 348 A HN 0.639 nan 8.150 nan 0.000 0.451 349 E N -0.405 119.752 120.200 -0.071 0.000 2.130 349 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 349 E C 2.207 178.816 176.600 0.014 0.000 0.998 349 E CA 1.020 57.412 56.400 -0.013 0.000 0.806 349 E CB -0.309 29.412 29.700 0.035 0.000 0.738 349 E HN 0.675 nan 8.360 nan 0.000 0.459 350 A N 1.392 124.223 122.820 0.019 0.000 2.076 350 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 350 A C 1.577 179.170 177.584 0.015 0.000 1.160 350 A CA 1.241 53.320 52.037 0.069 0.000 0.653 350 A CB -0.157 18.856 19.000 0.022 0.000 0.801 350 A HN 0.164 nan 8.150 nan 0.000 0.455 351 N N -0.816 117.871 118.700 -0.023 0.000 2.236 351 N HA 0.200 4.940 4.740 -0.001 0.000 0.196 351 N C -0.098 175.394 175.510 -0.031 0.000 1.114 351 N CA 0.051 53.084 53.050 -0.029 0.000 0.859 351 N CB 0.393 38.857 38.487 -0.039 0.000 0.982 351 N HN 0.436 nan 8.380 nan 0.000 0.493 352 I N 2.925 123.478 120.570 -0.028 0.000 2.416 352 I HA 0.149 4.318 4.170 -0.001 0.000 0.288 352 I C -1.950 174.147 176.117 -0.034 0.000 1.051 352 I CA -1.609 59.674 61.300 -0.029 0.000 1.375 352 I CB 0.902 38.886 38.000 -0.026 0.000 1.407 352 I HN -0.217 nan 8.210 nan 0.000 0.516 353 P HA 0.334 nan 4.420 nan 0.000 0.272 353 P C -0.833 176.442 177.300 -0.042 0.000 1.240 353 P CA -0.119 62.956 63.100 -0.042 0.000 0.791 353 P CB 0.708 32.386 31.700 -0.036 0.000 0.978 354 I N 1.251 121.792 120.570 -0.048 0.000 2.569 354 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 354 I C -2.080 174.010 176.117 -0.045 0.000 1.088 354 I CA -2.566 58.704 61.300 -0.050 0.000 1.047 354 I CB 2.326 40.286 38.000 -0.066 0.000 1.237 354 I HN 0.247 nan 8.210 nan 0.000 0.421 355 P HA 0.000 nan 4.420 nan 0.000 0.216 355 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 355 P CB 0.000 31.687 31.700 -0.022 0.000 0.726