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 2b1p_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGXX GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLXXXXX XXXXXXXXXX TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AEVEAPPPXX XXXXXDEREH TIEEWKELIY DATA SEQUENCE KEVMN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.542 175.510 0.054 0.000 1.280 46 N CA 0.000 53.106 53.050 0.094 0.000 0.885 46 N CB 0.000 38.570 38.487 0.138 0.000 1.341 47 Q N 1.024 120.842 119.800 0.030 0.000 2.472 47 Q HA 0.133 4.472 4.340 -0.001 0.000 0.208 47 Q C -0.629 175.098 176.000 -0.455 0.000 0.958 47 Q CA 1.017 56.672 55.803 -0.247 0.000 0.932 47 Q CB 0.159 28.650 28.738 -0.411 0.000 1.007 47 Q HN 0.348 nan 8.270 nan 0.000 0.508 48 F N -0.486 119.483 119.950 0.031 0.000 2.561 48 F HA 0.416 4.942 4.527 -0.001 0.000 0.321 48 F C -0.387 175.512 175.800 0.166 0.000 1.065 48 F CA -1.469 56.561 58.000 0.050 0.000 0.934 48 F CB 1.386 40.389 39.000 0.005 0.000 1.215 48 F HN -0.109 nan 8.300 nan 0.000 0.471 49 Y N -1.570 118.838 120.300 0.180 0.000 2.609 49 Y HA 0.840 5.390 4.550 -0.001 0.000 0.342 49 Y C -1.311 174.680 175.900 0.152 0.000 1.058 49 Y CA -1.754 56.426 58.100 0.133 0.000 1.055 49 Y CB 1.376 39.883 38.460 0.079 0.000 1.292 49 Y HN 0.385 nan 8.280 nan 0.000 0.476 50 S N 1.420 117.174 115.700 0.090 0.000 2.500 50 S HA 0.779 5.248 4.470 -0.001 0.000 0.301 50 S C -1.463 173.190 174.600 0.088 0.000 1.092 50 S CA -0.722 57.485 58.200 0.012 0.000 1.030 50 S CB 1.716 64.959 63.200 0.071 0.000 1.031 50 S HN 0.773 nan 8.310 nan 0.000 0.483 51 V N 1.929 121.884 119.914 0.068 0.000 3.114 51 V HA 0.557 4.676 4.120 -0.001 0.000 0.308 51 V C -1.528 174.648 176.094 0.137 0.000 1.168 51 V CA -0.805 61.572 62.300 0.128 0.000 1.015 51 V CB 2.491 34.419 31.823 0.175 0.000 1.050 51 V HN 0.817 nan 8.190 nan 0.000 0.433 52 E N 2.284 122.553 120.200 0.115 0.000 2.081 52 E HA 0.567 4.916 4.350 -0.001 0.000 0.281 52 E C -1.190 175.459 176.600 0.082 0.000 0.986 52 E CA 0.024 56.490 56.400 0.109 0.000 0.796 52 E CB 1.331 31.080 29.700 0.082 0.000 1.085 52 E HN 0.463 nan 8.360 nan 0.000 0.398 53 V N 4.352 124.323 119.914 0.095 0.000 2.444 53 V HA 0.704 4.823 4.120 -0.001 0.000 0.294 53 V C 1.071 177.197 176.094 0.053 0.000 1.022 53 V CA -0.008 62.295 62.300 0.005 0.000 0.850 53 V CB 0.807 32.503 31.823 -0.212 0.000 0.992 53 V HN 0.912 nan 8.190 nan 0.000 0.426 54 G N 5.028 113.846 108.800 0.029 0.000 2.596 54 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.304 54 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.304 54 G C 0.340 175.273 174.900 0.054 0.000 1.189 54 G CA 0.967 46.092 45.100 0.041 0.000 0.986 54 G HN 0.704 nan 8.290 nan 0.000 0.548 55 D N 0.865 121.302 120.400 0.062 0.000 2.379 55 D HA 0.419 5.058 4.640 -0.001 0.000 0.208 55 D C 0.957 177.297 176.300 0.067 0.000 1.065 55 D CA 0.856 54.887 54.000 0.053 0.000 0.848 55 D CB 0.442 41.263 40.800 0.035 0.000 0.949 55 D HN 0.378 nan 8.370 nan 0.000 0.509 56 S N -0.701 115.067 115.700 0.115 0.000 2.638 56 S HA 0.496 4.965 4.470 -0.001 0.000 0.298 56 S C -0.042 174.679 174.600 0.200 0.000 1.111 56 S CA -0.757 57.521 58.200 0.130 0.000 1.027 56 S CB 1.940 65.232 63.200 0.153 0.000 1.064 56 S HN -0.100 nan 8.310 nan 0.000 0.525 57 T N 2.520 117.157 114.554 0.139 0.000 2.767 57 T HA 0.471 4.820 4.350 -0.001 0.000 0.288 57 T C -1.003 173.817 174.700 0.200 0.000 0.963 57 T CA -0.049 62.152 62.100 0.169 0.000 1.019 57 T CB -0.164 68.757 68.868 0.087 0.000 0.923 57 T HN 0.324 nan 8.240 nan 0.000 0.468 58 F N 2.343 122.341 119.950 0.079 0.000 2.411 58 F HA 0.361 4.887 4.527 -0.001 0.000 0.352 58 F C 0.908 176.700 175.800 -0.014 0.000 1.123 58 F CA -0.691 57.388 58.000 0.130 0.000 1.044 58 F CB 1.527 40.582 39.000 0.093 0.000 1.135 58 F HN 0.354 nan 8.300 nan 0.000 0.461 59 T N 4.805 119.395 114.554 0.060 0.000 2.821 59 T HA 0.571 4.920 4.350 -0.001 0.000 0.307 59 T C -0.528 174.075 174.700 -0.163 0.000 1.034 59 T CA -0.536 61.531 62.100 -0.055 0.000 0.953 59 T CB 0.457 69.329 68.868 0.008 0.000 0.968 59 T HN 0.415 nan 8.240 nan 0.000 0.462 60 V N 1.713 121.573 119.914 -0.091 0.000 3.102 60 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 60 V C -0.148 175.921 176.094 -0.041 0.000 1.135 60 V CA -1.580 60.742 62.300 0.036 0.000 1.022 60 V CB 1.330 33.215 31.823 0.104 0.000 1.056 60 V HN 0.706 nan 8.190 nan 0.000 0.436 61 L N 1.760 122.734 121.223 -0.416 0.000 2.514 61 L HA 0.171 4.511 4.340 -0.001 0.000 0.280 61 L C 1.730 178.512 176.870 -0.145 0.000 1.223 61 L CA 0.145 54.634 54.840 -0.584 0.000 0.864 61 L CB 0.179 41.791 42.059 -0.744 0.000 1.118 61 L HN 0.812 nan 8.230 nan 0.000 0.494 62 K N 2.016 122.330 120.400 -0.142 0.000 2.280 62 K HA -0.177 4.142 4.320 -0.001 0.000 0.202 62 K C 1.944 178.467 176.600 -0.129 0.000 1.047 62 K CA 1.208 57.489 56.287 -0.008 0.000 0.942 62 K CB -0.120 32.319 32.500 -0.103 0.000 0.739 62 K HN 0.566 nan 8.250 nan 0.000 0.457 63 R N 0.222 120.524 120.500 -0.330 0.000 2.159 63 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 63 R C -0.023 176.024 176.300 -0.422 0.000 1.131 63 R CA 1.009 56.840 56.100 -0.449 0.000 0.982 63 R CB -0.467 29.425 30.300 -0.680 0.000 0.868 63 R HN 0.051 nan 8.270 nan 0.000 0.453 64 Y N 2.519 122.830 120.300 0.018 0.000 2.383 64 Y HA 0.317 4.866 4.550 -0.001 0.000 0.344 64 Y C 0.079 176.101 175.900 0.204 0.000 0.986 64 Y CA -0.688 57.461 58.100 0.082 0.000 1.175 64 Y CB 1.038 39.561 38.460 0.104 0.000 1.152 64 Y HN 0.093 nan 8.280 nan 0.000 0.511 65 Q N 0.935 120.922 119.800 0.312 0.000 2.484 65 Q HA 0.326 4.666 4.340 -0.001 0.000 0.285 65 Q C -0.378 175.768 176.000 0.242 0.000 1.097 65 Q CA -1.261 54.701 55.803 0.264 0.000 0.802 65 Q CB 2.309 31.164 28.738 0.195 0.000 1.444 65 Q HN 0.779 nan 8.270 nan 0.000 0.429 66 N N 0.372 119.177 118.700 0.176 0.000 2.758 66 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 66 N C -1.197 174.372 175.510 0.098 0.000 1.076 66 N CA -0.359 52.761 53.050 0.117 0.000 0.696 66 N CB -0.444 38.100 38.487 0.095 0.000 0.979 66 N HN 0.404 nan 8.380 nan 0.000 0.550 67 L N 1.352 122.635 121.223 0.099 0.000 2.540 67 L HA 0.099 4.439 4.340 -0.001 0.000 0.276 67 L C 0.589 177.433 176.870 -0.042 0.000 1.212 67 L CA 1.450 56.290 54.840 0.001 0.000 0.893 67 L CB 0.548 42.563 42.059 -0.074 0.000 1.138 67 L HN 0.083 nan 8.230 nan 0.000 0.491 68 K N 4.790 125.146 120.400 -0.073 0.000 2.501 68 K HA 0.479 4.798 4.320 -0.001 0.000 0.252 68 K C -2.575 173.967 176.600 -0.097 0.000 0.934 68 K CA -1.741 54.507 56.287 -0.065 0.000 0.797 68 K CB 2.370 34.856 32.500 -0.023 0.000 1.270 68 K HN 0.262 nan 8.250 nan 0.000 0.431 69 P HA 0.205 nan 4.420 nan 0.000 0.275 69 P C -0.631 176.646 177.300 -0.039 0.000 1.228 69 P CA -0.213 62.841 63.100 -0.077 0.000 0.786 69 P CB 0.471 32.145 31.700 -0.043 0.000 0.927 70 I N -2.513 118.041 120.570 -0.026 0.000 2.769 70 I HA 0.760 4.930 4.170 -0.001 0.000 0.298 70 I C 0.463 176.581 176.117 0.001 0.000 1.128 70 I CA -0.746 60.548 61.300 -0.010 0.000 1.031 70 I CB 1.907 39.902 38.000 -0.009 0.000 1.235 70 I HN 0.687 nan 8.210 nan 0.000 0.423 71 G N 3.993 112.795 108.800 0.003 0.000 2.552 71 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.265 71 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.265 71 G C -0.184 174.722 174.900 0.011 0.000 1.234 71 G CA 0.269 45.373 45.100 0.006 0.000 0.944 71 G HN 0.978 nan 8.290 nan 0.000 0.568 72 S N -1.399 114.309 115.700 0.013 0.000 3.132 72 S HA 0.899 5.368 4.470 -0.001 0.000 0.322 72 S C 0.673 175.283 174.600 0.017 0.000 1.124 72 S CA 0.969 59.179 58.200 0.016 0.000 0.906 72 S CB 0.966 64.177 63.200 0.017 0.000 1.349 72 S HN 2.864 nan 8.310 nan 0.000 0.686 77 I N 1.957 122.535 120.570 0.012 0.000 2.282 77 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 77 I C -0.072 176.163 176.117 0.196 0.000 1.090 77 I CA -0.627 60.726 61.300 0.089 0.000 1.231 77 I CB -0.109 37.910 38.000 0.032 0.000 1.434 77 I HN 0.140 nan 8.210 nan 0.000 0.487 78 V N 5.599 125.623 119.914 0.184 0.000 2.735 78 V HA 0.512 4.631 4.120 -0.001 0.000 0.310 78 V C -0.237 175.895 176.094 0.064 0.000 1.061 78 V CA -0.496 61.902 62.300 0.164 0.000 0.913 78 V CB 2.695 34.560 31.823 0.069 0.000 1.005 78 V HN 0.726 nan 8.190 nan 0.000 0.428 79 C N 2.705 121.998 119.300 -0.012 0.000 2.634 79 C HA 0.859 5.319 4.460 -0.001 0.000 0.313 79 C C 0.605 175.548 174.990 -0.079 0.000 1.198 79 C CA -0.731 58.174 59.018 -0.188 0.000 1.605 79 C CB 1.403 28.821 27.740 -0.537 0.000 2.196 79 C HN 1.041 nan 8.230 nan 0.000 0.486 80 A N 2.088 124.870 122.820 -0.064 0.000 2.327 80 A HA 0.848 5.168 4.320 -0.001 0.000 0.283 80 A C -0.111 177.479 177.584 0.009 0.000 1.127 80 A CA 0.070 52.100 52.037 -0.011 0.000 0.810 80 A CB 0.423 19.425 19.000 0.003 0.000 1.066 80 A HN 1.559 nan 8.150 nan 0.000 0.492 81 A N 0.959 123.817 122.820 0.064 0.000 2.606 81 A HA 0.588 4.907 4.320 -0.001 0.000 0.293 81 A C -1.441 176.271 177.584 0.213 0.000 1.082 81 A CA -0.492 51.626 52.037 0.136 0.000 0.685 81 A CB 0.730 19.817 19.000 0.144 0.000 1.284 81 A HN 1.307 nan 8.150 nan 0.000 0.408 82 Y N 1.467 121.838 120.300 0.119 0.000 2.327 82 Y HA 0.490 5.039 4.550 -0.001 0.000 0.336 82 Y C -0.319 175.678 175.900 0.163 0.000 1.035 82 Y CA -0.475 57.691 58.100 0.111 0.000 1.165 82 Y CB 1.000 39.498 38.460 0.064 0.000 1.181 82 Y HN 0.648 nan 8.280 nan 0.000 0.494 83 D N 4.901 125.019 120.400 -0.470 0.000 2.359 83 D HA 0.312 4.951 4.640 -0.001 0.000 0.230 83 D C 0.417 176.207 176.300 -0.849 0.000 1.118 83 D CA 0.081 53.835 54.000 -0.411 0.000 0.844 83 D CB 1.465 42.229 40.800 -0.059 0.000 1.059 83 D HN 0.757 nan 8.370 nan 0.000 0.493 84 A N 3.282 125.716 122.820 -0.644 0.000 2.119 84 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 84 A C 1.932 179.374 177.584 -0.236 0.000 1.153 84 A CA 0.631 52.434 52.037 -0.389 0.000 0.692 84 A CB 0.064 18.991 19.000 -0.122 0.000 0.799 84 A HN 0.491 nan 8.150 nan 0.000 0.458 85 V N -0.572 119.185 119.914 -0.262 0.000 2.500 85 V HA -0.060 4.059 4.120 -0.001 0.000 0.243 85 V C 2.267 178.283 176.094 -0.129 0.000 1.039 85 V CA 1.397 63.591 62.300 -0.176 0.000 1.053 85 V CB -0.370 31.335 31.823 -0.197 0.000 0.695 85 V HN 0.556 nan 8.190 nan 0.000 0.463 86 L N -0.342 120.795 121.223 -0.143 0.000 2.446 86 L HA 0.136 4.475 4.340 -0.001 0.000 0.219 86 L C 0.855 177.681 176.870 -0.073 0.000 1.116 86 L CA 0.625 55.416 54.840 -0.082 0.000 0.844 86 L CB -0.240 41.791 42.059 -0.047 0.000 0.970 86 L HN 0.458 nan 8.230 nan 0.000 0.457 87 D N 1.312 121.626 120.400 -0.143 0.000 2.746 87 D HA -0.213 4.427 4.640 -0.001 0.000 0.241 87 D C 0.180 176.510 176.300 0.050 0.000 1.140 87 D CA 0.787 54.768 54.000 -0.032 0.000 0.707 87 D CB -0.244 40.604 40.800 0.080 0.000 1.034 87 D HN 0.622 nan 8.370 nan 0.000 0.423 88 R N -1.052 119.417 120.500 -0.052 0.000 2.728 88 R HA 0.589 4.928 4.340 -0.001 0.000 0.274 88 R C -1.205 175.136 176.300 0.067 0.000 1.030 88 R CA -1.099 55.045 56.100 0.075 0.000 0.876 88 R CB 0.486 30.816 30.300 0.051 0.000 1.259 88 R HN -0.092 nan 8.270 nan 0.000 0.468 89 N N 0.492 119.274 118.700 0.137 0.000 2.499 89 N HA 0.397 5.136 4.740 -0.001 0.000 0.281 89 N C -0.476 175.086 175.510 0.087 0.000 1.098 89 N CA -0.388 52.746 53.050 0.141 0.000 0.979 89 N CB 1.829 40.397 38.487 0.136 0.000 1.121 89 N HN 0.512 nan 8.380 nan 0.000 0.466 90 V N -1.624 118.341 119.914 0.085 0.000 3.074 90 V HA 0.966 5.085 4.120 -0.001 0.000 0.314 90 V C -0.362 175.748 176.094 0.026 0.000 1.117 90 V CA -1.255 61.077 62.300 0.052 0.000 1.014 90 V CB 1.524 33.381 31.823 0.057 0.000 1.057 90 V HN 0.635 nan 8.190 nan 0.000 0.438 91 A N 2.686 125.511 122.820 0.008 0.000 2.317 91 A HA 0.897 5.216 4.320 -0.001 0.000 0.327 91 A C -0.565 177.014 177.584 -0.009 0.000 1.178 91 A CA -0.710 51.328 52.037 0.003 0.000 0.817 91 A CB 0.634 19.640 19.000 0.010 0.000 1.189 91 A HN 0.894 nan 8.150 nan 0.000 0.489 92 I N 2.027 122.609 120.570 0.021 0.000 2.382 92 I HA 0.313 4.482 4.170 -0.001 0.000 0.286 92 I C -0.012 176.223 176.117 0.196 0.000 1.002 92 I CA -0.442 60.907 61.300 0.080 0.000 1.135 92 I CB 1.815 39.896 38.000 0.135 0.000 1.288 92 I HN 0.684 nan 8.210 nan 0.000 0.448 93 K N 6.769 127.227 120.400 0.096 0.000 2.211 93 K HA 0.313 4.633 4.320 -0.001 0.000 0.275 93 K C -0.448 176.081 176.600 -0.118 0.000 1.024 93 K CA -0.660 55.652 56.287 0.042 0.000 0.887 93 K CB 1.134 33.625 32.500 -0.015 0.000 1.084 93 K HN 0.437 nan 8.250 nan 0.000 0.463 94 K N 6.253 126.500 120.400 -0.255 0.000 2.253 94 K HA 0.211 4.531 4.320 -0.001 0.000 0.277 94 K C -0.911 175.381 176.600 -0.514 0.000 1.053 94 K CA -0.486 55.373 56.287 -0.715 0.000 0.892 94 K CB 0.507 32.386 32.500 -1.035 0.000 1.102 94 K HN 0.599 nan 8.250 nan 0.000 0.469 95 L N 4.000 124.913 121.223 -0.517 0.000 2.259 95 L HA 0.210 4.549 4.340 -0.001 0.000 0.288 95 L C -0.184 176.401 176.870 -0.475 0.000 1.051 95 L CA -0.556 54.042 54.840 -0.404 0.000 0.824 95 L CB 1.352 43.236 42.059 -0.291 0.000 1.206 95 L HN 0.572 nan 8.230 nan 0.000 0.429 96 S N 3.938 119.360 115.700 -0.462 0.000 2.474 96 S HA 0.264 4.733 4.470 -0.001 0.000 0.276 96 S C 0.299 174.566 174.600 -0.556 0.000 1.227 96 S CA -0.672 57.252 58.200 -0.460 0.000 1.050 96 S CB 0.469 63.450 63.200 -0.367 0.000 0.939 96 S HN 0.620 nan 8.310 nan 0.000 0.490 97 R N 1.013 121.114 120.500 -0.665 0.000 3.127 97 R HA -0.130 4.209 4.340 -0.001 0.000 0.247 97 R C -2.209 173.429 176.300 -1.103 0.000 0.896 97 R CA 0.180 55.598 56.100 -1.137 0.000 0.624 97 R CB -1.604 28.162 30.300 -0.891 0.000 1.154 97 R HN 0.510 nan 8.270 nan 0.000 0.474 98 P HA -0.180 nan 4.420 nan 0.000 0.225 98 P C 0.803 177.921 177.300 -0.303 0.000 1.148 98 P CA 1.256 64.089 63.100 -0.446 0.000 0.779 98 P CB -0.137 31.463 31.700 -0.168 0.000 0.780 99 F N 0.100 119.995 119.950 -0.091 0.000 2.731 99 F HA 0.213 4.739 4.527 -0.001 0.000 0.304 99 F C 2.046 177.843 175.800 -0.005 0.000 1.133 99 F CA -0.569 57.431 58.000 -0.000 0.000 1.380 99 F CB -1.612 37.439 39.000 0.085 0.000 1.079 99 F HN -0.064 nan 8.300 nan 0.000 0.550 100 Q N 2.053 121.665 119.800 -0.314 0.000 2.291 100 Q HA -0.095 4.245 4.340 -0.001 0.000 0.205 100 Q C -0.351 175.655 176.000 0.009 0.000 0.970 100 Q CA 1.218 56.926 55.803 -0.159 0.000 0.876 100 Q CB -0.594 27.993 28.738 -0.252 0.000 0.935 100 Q HN 0.690 nan 8.270 nan 0.000 0.455 101 N N -2.001 116.719 118.700 0.035 0.000 2.823 101 N HA 0.056 4.795 4.740 -0.001 0.000 0.251 101 N C -0.461 175.060 175.510 0.019 0.000 1.392 101 N CA -0.769 52.314 53.050 0.055 0.000 0.864 101 N CB 0.804 39.309 38.487 0.030 0.000 1.481 101 N HN -0.121 nan 8.380 nan 0.000 0.508 102 Q N -0.659 119.173 119.800 0.053 0.000 2.224 102 Q HA -0.033 4.306 4.340 -0.001 0.000 0.203 102 Q C 0.712 176.629 176.000 -0.138 0.000 0.970 102 Q CA 1.791 57.616 55.803 0.037 0.000 0.865 102 Q CB -0.138 28.758 28.738 0.262 0.000 0.922 102 Q HN 0.762 nan 8.270 nan 0.000 0.445 103 T N -0.424 114.073 114.554 -0.095 0.000 2.668 103 T HA -0.161 4.189 4.350 -0.001 0.000 0.262 103 T C 1.369 175.963 174.700 -0.175 0.000 1.045 103 T CA 1.320 63.338 62.100 -0.137 0.000 1.152 103 T CB -0.346 68.438 68.868 -0.140 0.000 0.864 103 T HN 0.418 nan 8.240 nan 0.000 0.419 104 H N 0.477 119.441 119.070 -0.177 0.000 2.319 104 H HA -0.061 4.495 4.556 -0.001 0.000 0.297 104 H C 2.436 177.604 175.328 -0.267 0.000 1.097 104 H CA 1.239 57.172 56.048 -0.192 0.000 1.285 104 H CB -0.110 29.542 29.762 -0.183 0.000 1.368 104 H HN 0.368 nan 8.280 nan 0.000 0.495 105 A N 0.779 123.444 122.820 -0.257 0.000 1.877 105 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 105 A C 2.155 179.230 177.584 -0.848 0.000 1.186 105 A CA 1.758 53.473 52.037 -0.537 0.000 0.620 105 A CB -0.465 18.048 19.000 -0.812 0.000 0.822 105 A HN 0.351 nan 8.150 nan 0.000 0.443 106 K N -0.545 119.235 120.400 -1.035 0.000 2.032 106 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 106 K C 2.358 178.817 176.600 -0.235 0.000 1.048 106 K CA 1.753 57.606 56.287 -0.723 0.000 0.927 106 K CB -0.180 32.137 32.500 -0.304 0.000 0.712 106 K HN 0.446 nan 8.250 nan 0.000 0.441 107 R N 0.022 120.421 120.500 -0.169 0.000 2.073 107 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 107 R C 2.109 178.390 176.300 -0.030 0.000 1.134 107 R CA 1.557 57.619 56.100 -0.063 0.000 0.952 107 R CB -0.345 29.930 30.300 -0.042 0.000 0.850 107 R HN 0.265 nan 8.270 nan 0.000 0.433 108 A N -0.117 122.681 122.820 -0.036 0.000 1.877 108 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 108 A C 2.058 179.674 177.584 0.052 0.000 1.186 108 A CA 1.377 53.418 52.037 0.006 0.000 0.620 108 A CB -0.956 18.046 19.000 0.002 0.000 0.822 108 A HN 0.604 nan 8.150 nan 0.000 0.443 109 Y N 0.299 120.566 120.300 -0.055 0.000 2.114 109 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 109 Y C 2.559 178.471 175.900 0.019 0.000 1.143 109 Y CA 2.179 60.300 58.100 0.035 0.000 1.135 109 Y CB -0.469 38.081 38.460 0.150 0.000 0.980 109 Y HN 0.293 nan 8.280 nan 0.000 0.499 110 R N 0.328 120.805 120.500 -0.039 0.000 2.091 110 R HA -0.183 4.156 4.340 -0.001 0.000 0.238 110 R C 2.126 178.286 176.300 -0.234 0.000 1.136 110 R CA 2.071 58.087 56.100 -0.141 0.000 0.959 110 R CB -0.214 30.069 30.300 -0.028 0.000 0.856 110 R HN 0.494 nan 8.270 nan 0.000 0.437 111 E N 0.416 120.536 120.200 -0.133 0.000 2.107 111 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 111 E C 2.155 178.654 176.600 -0.168 0.000 0.982 111 E CA 0.778 57.111 56.400 -0.112 0.000 0.809 111 E CB -0.102 29.657 29.700 0.099 0.000 0.756 111 E HN 0.394 nan 8.360 nan 0.000 0.459 112 L N 0.878 122.018 121.223 -0.138 0.000 2.046 112 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 112 L C 2.472 179.220 176.870 -0.204 0.000 1.077 112 L CA 0.921 55.689 54.840 -0.121 0.000 0.747 112 L CB -0.137 41.878 42.059 -0.073 0.000 0.896 112 L HN 0.023 nan 8.230 nan 0.000 0.432 113 V N 0.077 119.789 119.914 -0.337 0.000 2.358 113 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 113 V C 2.313 178.223 176.094 -0.307 0.000 1.047 113 V CA 1.578 63.673 62.300 -0.342 0.000 1.035 113 V CB -0.225 31.311 31.823 -0.479 0.000 0.658 113 V HN 0.373 nan 8.190 nan 0.000 0.452 114 L N -1.420 119.533 121.223 -0.449 0.000 2.109 114 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 114 L C 2.474 179.046 176.870 -0.496 0.000 1.086 114 L CA 1.392 55.858 54.840 -0.624 0.000 0.760 114 L CB -0.480 40.839 42.059 -1.233 0.000 0.910 114 L HN 0.296 nan 8.230 nan 0.000 0.437 115 M N 0.256 119.649 119.600 -0.345 0.000 2.202 115 M HA -0.229 4.250 4.480 -0.001 0.000 0.262 115 M C 2.399 178.703 176.300 0.006 0.000 1.063 115 M CA 1.773 57.075 55.300 0.003 0.000 1.097 115 M CB -0.306 32.347 32.600 0.088 0.000 1.382 115 M HN 0.230 nan 8.290 nan 0.000 0.413 116 K N -0.191 120.176 120.400 -0.054 0.000 2.057 116 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 116 K C 2.084 178.674 176.600 -0.017 0.000 1.050 116 K CA 1.670 57.940 56.287 -0.028 0.000 0.935 116 K CB -0.706 31.765 32.500 -0.048 0.000 0.715 116 K HN 0.303 nan 8.250 nan 0.000 0.439 117 C N 1.385 120.653 119.300 -0.053 0.000 2.388 117 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 117 C C 1.708 176.726 174.990 0.048 0.000 1.210 117 C CA 0.447 59.450 59.018 -0.025 0.000 1.743 117 C CB -0.445 27.250 27.740 -0.075 0.000 2.047 117 C HN 0.386 nan 8.230 nan 0.000 0.458 118 V N 1.321 121.292 119.914 0.095 0.000 2.953 118 V HA 0.275 4.394 4.120 -0.001 0.000 0.304 118 V C -0.181 176.050 176.094 0.229 0.000 1.073 118 V CA 0.175 62.613 62.300 0.230 0.000 1.064 118 V CB 1.480 33.502 31.823 0.330 0.000 1.047 118 V HN 0.615 nan 8.190 nan 0.000 0.478 119 N N 2.130 121.021 118.700 0.318 0.000 2.732 119 N HA 0.341 5.080 4.740 -0.001 0.000 0.247 119 N C -1.328 174.139 175.510 -0.072 0.000 1.305 119 N CA -0.370 52.751 53.050 0.119 0.000 0.762 119 N CB 0.381 38.935 38.487 0.112 0.000 1.361 119 N HN 0.836 nan 8.380 nan 0.000 0.545 120 H N 0.181 119.097 119.070 -0.257 0.000 3.029 120 H HA 0.255 4.811 4.556 -0.001 0.000 0.358 120 H C 0.579 175.782 175.328 -0.208 0.000 1.129 120 H CA -0.675 55.139 56.048 -0.391 0.000 1.230 120 H CB 1.400 30.685 29.762 -0.794 0.000 1.827 120 H HN 0.249 nan 8.280 nan 0.000 0.530 121 K N 2.180 122.284 120.400 -0.493 0.000 2.360 121 K HA -0.081 4.238 4.320 -0.001 0.000 0.201 121 K C -0.099 176.421 176.600 -0.133 0.000 1.046 121 K CA 1.751 57.883 56.287 -0.258 0.000 0.945 121 K CB -0.005 32.335 32.500 -0.266 0.000 0.750 121 K HN 0.512 nan 8.250 nan 0.000 0.464 122 N N 0.441 119.148 118.700 0.012 0.000 2.270 122 N HA 0.149 4.889 4.740 -0.001 0.000 0.198 122 N C -0.730 174.776 175.510 -0.007 0.000 1.117 122 N CA -0.115 52.947 53.050 0.020 0.000 0.845 122 N CB 0.439 38.927 38.487 0.001 0.000 0.980 122 N HN 0.077 nan 8.380 nan 0.000 0.486 123 I N 0.995 121.577 120.570 0.019 0.000 2.569 123 I HA 0.281 4.450 4.170 -0.001 0.000 0.296 123 I C 0.316 176.428 176.117 -0.009 0.000 1.028 123 I CA -1.319 59.967 61.300 -0.023 0.000 1.082 123 I CB 1.784 39.807 38.000 0.039 0.000 1.264 123 I HN 0.018 nan 8.210 nan 0.000 0.429 124 I N 5.063 125.611 120.570 -0.036 0.000 2.919 124 I HA -0.099 4.070 4.170 -0.001 0.000 0.303 124 I C 0.083 176.245 176.117 0.074 0.000 1.221 124 I CA 0.871 62.177 61.300 0.009 0.000 1.444 124 I CB 0.434 38.437 38.000 0.006 0.000 1.331 124 I HN 0.776 nan 8.210 nan 0.000 0.572 125 S N 7.749 123.483 115.700 0.056 0.000 2.647 125 S HA 0.514 4.983 4.470 -0.001 0.000 0.300 125 S C -0.657 173.978 174.600 0.058 0.000 1.129 125 S CA -1.035 57.204 58.200 0.066 0.000 1.029 125 S CB 1.460 64.686 63.200 0.044 0.000 1.007 125 S HN 0.589 nan 8.310 nan 0.000 0.484 126 L N 3.718 124.982 121.223 0.067 0.000 2.367 126 L HA 0.274 4.613 4.340 -0.001 0.000 0.275 126 L C 1.040 177.949 176.870 0.066 0.000 1.129 126 L CA -0.509 54.369 54.840 0.064 0.000 0.839 126 L CB 0.572 42.670 42.059 0.064 0.000 1.133 126 L HN 0.780 nan 8.230 nan 0.000 0.453 127 L N 2.499 123.767 121.223 0.074 0.000 2.209 127 L HA 0.089 4.428 4.340 -0.001 0.000 0.207 127 L C 0.511 177.456 176.870 0.125 0.000 1.094 127 L CA 0.661 55.556 54.840 0.091 0.000 0.790 127 L CB -0.144 41.976 42.059 0.101 0.000 0.932 127 L HN 0.676 nan 8.230 nan 0.000 0.447 128 N N -1.545 117.244 118.700 0.148 0.000 2.935 128 N HA 0.410 5.150 4.740 -0.001 0.000 0.248 128 N C -1.766 173.866 175.510 0.204 0.000 1.276 128 N CA -0.269 52.910 53.050 0.214 0.000 0.906 128 N CB 2.217 40.910 38.487 0.344 0.000 1.564 128 N HN -0.294 nan 8.380 nan 0.000 0.500 129 V N 2.357 122.413 119.914 0.237 0.000 2.733 129 V HA 0.770 4.890 4.120 -0.001 0.000 0.306 129 V C -1.175 175.098 176.094 0.297 0.000 1.084 129 V CA -0.687 61.706 62.300 0.155 0.000 0.905 129 V CB 1.254 33.128 31.823 0.085 0.000 1.010 129 V HN 0.630 nan 8.190 nan 0.000 0.424 130 F N 0.870 120.952 119.950 0.221 0.000 2.713 130 F HA 0.858 5.384 4.527 -0.001 0.000 0.311 130 F C -0.749 175.253 175.800 0.337 0.000 1.141 130 F CA -0.800 57.356 58.000 0.259 0.000 0.939 130 F CB 1.948 41.138 39.000 0.316 0.000 1.325 130 F HN 0.428 nan 8.300 nan 0.000 0.453 131 T N 1.278 116.141 114.554 0.516 0.000 2.861 131 T HA 0.555 4.905 4.350 -0.001 0.000 0.287 131 T C -2.341 172.512 174.700 0.255 0.000 1.003 131 T CA -2.053 60.319 62.100 0.453 0.000 0.977 131 T CB 1.805 70.966 68.868 0.489 0.000 0.996 131 T HN 0.529 nan 8.240 nan 0.000 0.448 132 P HA 0.110 nan 4.420 nan 0.000 0.237 132 P C -0.116 176.995 177.300 -0.316 0.000 1.178 132 P CA 0.368 63.020 63.100 -0.746 0.000 0.766 132 P CB 0.173 31.505 31.700 -0.615 0.000 0.876 133 Q N -0.077 119.735 119.800 0.020 0.000 2.259 133 Q HA 0.229 4.568 4.340 -0.001 0.000 0.249 133 Q C 1.127 177.221 176.000 0.157 0.000 0.914 133 Q CA 0.154 56.019 55.803 0.103 0.000 0.904 133 Q CB 0.991 29.853 28.738 0.207 0.000 1.213 133 Q HN 0.012 nan 8.270 nan 0.000 0.428 134 K N 0.227 120.692 120.400 0.108 0.000 2.379 134 K HA 0.088 4.407 4.320 -0.001 0.000 0.194 134 K C 0.178 176.864 176.600 0.143 0.000 1.031 134 K CA 0.583 56.942 56.287 0.120 0.000 1.037 134 K CB 0.568 33.114 32.500 0.076 0.000 0.824 134 K HN 0.798 nan 8.250 nan 0.000 0.516 135 T N -2.817 111.791 114.554 0.089 0.000 2.864 135 T HA 0.204 4.553 4.350 -0.001 0.000 0.299 135 T C 0.531 175.016 174.700 -0.358 0.000 1.166 135 T CA -0.918 61.162 62.100 -0.033 0.000 1.007 135 T CB 1.343 70.186 68.868 -0.041 0.000 1.219 135 T HN -0.098 nan 8.240 nan 0.000 0.506 136 L N 0.919 121.745 121.223 -0.662 0.000 2.046 136 L HA 0.099 4.438 4.340 -0.001 0.000 0.208 136 L C 2.475 179.119 176.870 -0.376 0.000 1.077 136 L CA 2.426 56.730 54.840 -0.892 0.000 0.747 136 L CB -0.970 40.700 42.059 -0.648 0.000 0.896 136 L HN 0.977 nan 8.230 nan 0.000 0.432 137 E N -0.246 119.820 120.200 -0.223 0.000 2.150 137 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 137 E C 1.939 178.489 176.600 -0.083 0.000 0.985 137 E CA 1.572 57.894 56.400 -0.131 0.000 0.814 137 E CB -0.097 29.550 29.700 -0.088 0.000 0.752 137 E HN 0.673 nan 8.360 nan 0.000 0.466 138 E N -0.601 119.564 120.200 -0.059 0.000 2.385 138 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 138 E C -0.183 176.450 176.600 0.055 0.000 1.013 138 E CA -0.342 56.057 56.400 -0.002 0.000 0.866 138 E CB -0.091 29.617 29.700 0.014 0.000 0.832 138 E HN 0.198 nan 8.360 nan 0.000 0.500 139 F N 2.058 121.921 119.950 -0.145 0.000 2.604 139 F HA -0.151 4.376 4.527 -0.001 0.000 0.393 139 F C 0.943 176.794 175.800 0.086 0.000 1.043 139 F CA 0.973 58.938 58.000 -0.057 0.000 1.227 139 F CB 0.413 39.282 39.000 -0.218 0.000 1.016 139 F HN -0.103 nan 8.300 nan 0.000 0.556 140 Q N 1.954 121.573 119.800 -0.301 0.000 2.563 140 Q HA 0.160 4.500 4.340 -0.001 0.000 0.236 140 Q C -0.786 174.936 176.000 -0.462 0.000 0.792 140 Q CA -0.019 55.635 55.803 -0.247 0.000 0.960 140 Q CB 0.837 29.513 28.738 -0.104 0.000 1.304 140 Q HN 0.578 nan 8.270 nan 0.000 0.566 141 D N 0.054 120.244 120.400 -0.350 0.000 2.601 141 D HA 0.447 5.086 4.640 -0.001 0.000 0.230 141 D C -1.112 175.135 176.300 -0.088 0.000 1.106 141 D CA -0.400 53.412 54.000 -0.314 0.000 0.873 141 D CB 2.957 43.567 40.800 -0.317 0.000 1.515 141 D HN -0.149 nan 8.370 nan 0.000 0.468 142 V N 1.467 121.240 119.914 -0.235 0.000 2.656 142 V HA 0.376 4.496 4.120 -0.001 0.000 0.307 142 V C -1.198 174.613 176.094 -0.471 0.000 1.051 142 V CA -0.743 61.493 62.300 -0.107 0.000 0.893 142 V CB 1.394 33.240 31.823 0.038 0.000 0.999 142 V HN 0.420 nan 8.190 nan 0.000 0.426 143 Y N 4.439 124.482 120.300 -0.430 0.000 2.352 143 Y HA 0.732 5.281 4.550 -0.001 0.000 0.339 143 Y C -0.107 175.487 175.900 -0.510 0.000 0.992 143 Y CA -0.666 57.058 58.100 -0.627 0.000 1.100 143 Y CB 1.753 39.456 38.460 -1.262 0.000 1.192 143 Y HN 0.416 nan 8.280 nan 0.000 0.458 144 L N 4.083 125.212 121.223 -0.157 0.000 2.365 144 L HA 0.796 5.136 4.340 -0.001 0.000 0.273 144 L C -1.091 175.761 176.870 -0.030 0.000 1.000 144 L CA -1.148 53.651 54.840 -0.068 0.000 0.819 144 L CB 1.918 43.953 42.059 -0.040 0.000 1.284 144 L HN 0.291 nan 8.230 nan 0.000 0.418 145 V N 3.698 123.616 119.914 0.008 0.000 2.588 145 V HA 0.641 4.760 4.120 -0.001 0.000 0.304 145 V C -0.095 176.016 176.094 0.028 0.000 1.042 145 V CA -0.472 61.826 62.300 -0.004 0.000 0.877 145 V CB 1.746 33.560 31.823 -0.016 0.000 0.996 145 V HN 0.898 nan 8.190 nan 0.000 0.425 146 M N 1.311 120.922 119.600 0.017 0.000 2.843 146 M HA 0.713 5.193 4.480 -0.001 0.000 0.273 146 M C -0.473 175.843 176.300 0.026 0.000 1.286 146 M CA -0.790 54.527 55.300 0.028 0.000 0.807 146 M CB 1.920 34.535 32.600 0.024 0.000 1.684 146 M HN 0.523 nan 8.290 nan 0.000 0.458 147 E N 0.999 121.213 120.200 0.024 0.000 2.502 147 E HA 0.144 4.493 4.350 -0.001 0.000 0.261 147 E C -1.429 175.182 176.600 0.018 0.000 0.974 147 E CA -0.316 56.097 56.400 0.023 0.000 0.936 147 E CB 0.710 30.418 29.700 0.014 0.000 0.926 147 E HN 0.584 nan 8.360 nan 0.000 0.459 148 L N 6.130 127.368 121.223 0.026 0.000 2.278 148 L HA 0.167 4.506 4.340 -0.001 0.000 0.287 148 L C -0.247 176.633 176.870 0.016 0.000 1.072 148 L CA 0.073 54.927 54.840 0.023 0.000 0.819 148 L CB 0.675 42.756 42.059 0.037 0.000 1.176 148 L HN 0.667 nan 8.230 nan 0.000 0.435 149 M N 2.608 122.211 119.600 0.006 0.000 2.248 149 M HA 0.267 4.746 4.480 -0.001 0.000 0.215 149 M C 0.430 176.731 176.300 0.002 0.000 1.103 149 M CA -0.150 55.150 55.300 -0.001 0.000 1.154 149 M CB 0.136 32.728 32.600 -0.013 0.000 1.218 149 M HN 0.479 nan 8.290 nan 0.000 0.623 150 D N -0.698 119.700 120.400 -0.003 0.000 2.454 150 D HA 0.473 5.112 4.640 -0.001 0.000 0.214 150 D C -0.258 176.040 176.300 -0.003 0.000 1.088 150 D CA 0.388 54.388 54.000 0.000 0.000 0.855 150 D CB 1.270 42.071 40.800 0.002 0.000 1.025 150 D HN 0.521 nan 8.370 nan 0.000 0.502 151 A N 0.858 123.672 122.820 -0.009 0.000 2.583 151 A HA 0.428 4.747 4.320 -0.001 0.000 0.292 151 A C -1.362 176.210 177.584 -0.020 0.000 1.045 151 A CA -0.936 51.095 52.037 -0.011 0.000 0.672 151 A CB 0.693 19.688 19.000 -0.008 0.000 1.283 151 A HN 0.098 nan 8.150 nan 0.000 0.419 152 N N -0.278 118.410 118.700 -0.019 0.000 2.476 152 N HA 0.477 5.217 4.740 -0.001 0.000 0.275 152 N C 0.481 175.970 175.510 -0.034 0.000 1.190 152 N CA -0.649 52.383 53.050 -0.030 0.000 0.977 152 N CB 0.674 39.145 38.487 -0.027 0.000 1.200 152 N HN 0.602 nan 8.380 nan 0.000 0.515 153 L N 0.626 121.818 121.223 -0.053 0.000 2.275 153 L HA 0.034 4.373 4.340 -0.001 0.000 0.215 153 L C 1.364 178.211 176.870 -0.038 0.000 1.119 153 L CA 1.206 56.011 54.840 -0.059 0.000 0.790 153 L CB -0.537 41.466 42.059 -0.094 0.000 0.919 153 L HN 0.852 nan 8.230 nan 0.000 0.443 154 C N -0.876 118.407 119.300 -0.028 0.000 2.422 154 C HA -0.164 4.295 4.460 -0.001 0.000 0.279 154 C C 2.638 177.638 174.990 0.016 0.000 1.305 154 C CA 0.787 59.806 59.018 0.003 0.000 1.757 154 C CB -0.954 26.796 27.740 0.017 0.000 1.962 154 C HN 0.607 nan 8.230 nan 0.000 0.499 155 Q N 0.064 119.868 119.800 0.007 0.000 2.083 155 Q HA -0.107 4.232 4.340 -0.001 0.000 0.198 155 Q C 2.351 178.361 176.000 0.015 0.000 0.969 155 Q CA 1.321 57.131 55.803 0.011 0.000 0.838 155 Q CB -0.191 28.549 28.738 0.004 0.000 0.900 155 Q HN 0.558 nan 8.270 nan 0.000 0.436 156 V N 1.010 120.927 119.914 0.006 0.000 2.343 156 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 156 V C 2.097 178.210 176.094 0.031 0.000 1.051 156 V CA 1.543 63.849 62.300 0.010 0.000 1.036 156 V CB -0.470 31.347 31.823 -0.009 0.000 0.654 156 V HN 0.370 nan 8.190 nan 0.000 0.451 157 I N -0.136 120.450 120.570 0.027 0.000 2.315 157 I HA -0.341 3.829 4.170 -0.001 0.000 0.251 157 I C 2.516 178.724 176.117 0.153 0.000 1.125 157 I CA 1.601 62.928 61.300 0.045 0.000 1.392 157 I CB -0.342 37.673 38.000 0.025 0.000 1.065 157 I HN 0.407 nan 8.210 nan 0.000 0.424 158 Q N -0.023 119.851 119.800 0.123 0.000 2.488 158 Q HA 0.020 4.359 4.340 -0.001 0.000 0.211 158 Q C 0.479 176.513 176.000 0.056 0.000 0.967 158 Q CA 0.424 56.293 55.803 0.111 0.000 0.926 158 Q CB 0.034 28.795 28.738 0.039 0.000 0.992 158 Q HN 0.521 nan 8.270 nan 0.000 0.506 159 M N 0.664 120.319 119.600 0.092 0.000 2.288 159 M HA 0.105 4.584 4.480 -0.001 0.000 0.334 159 M C 0.115 176.486 176.300 0.118 0.000 1.150 159 M CA -0.204 55.129 55.300 0.056 0.000 1.118 159 M CB 0.832 33.458 32.600 0.043 0.000 1.501 159 M HN -0.049 nan 8.290 nan 0.000 0.462 160 E N 2.942 123.165 120.200 0.038 0.000 2.220 160 E HA 0.248 4.597 4.350 -0.001 0.000 0.272 160 E C -1.599 175.034 176.600 0.056 0.000 1.099 160 E CA -0.135 56.303 56.400 0.065 0.000 0.907 160 E CB 0.397 30.103 29.700 0.011 0.000 1.022 160 E HN 0.525 nan 8.360 nan 0.000 0.428 161 L N 4.899 126.156 121.223 0.058 0.000 2.325 161 L HA 0.298 4.637 4.340 -0.001 0.000 0.278 161 L C 0.456 177.318 176.870 -0.014 0.000 1.023 161 L CA -1.211 53.646 54.840 0.028 0.000 0.811 161 L CB 1.292 43.368 42.059 0.029 0.000 1.249 161 L HN 0.681 nan 8.230 nan 0.000 0.431 162 D N 0.101 120.506 120.400 0.007 0.000 2.414 162 D HA -0.003 4.636 4.640 -0.001 0.000 0.251 162 D C 0.696 176.998 176.300 0.004 0.000 1.252 162 D CA -0.268 53.726 54.000 -0.009 0.000 0.999 162 D CB 0.619 41.465 40.800 0.076 0.000 1.093 162 D HN 0.443 nan 8.370 nan 0.000 0.515 163 H N -0.557 118.649 119.070 0.227 0.000 2.502 163 H HA -0.007 4.549 4.556 -0.001 0.000 0.283 163 H C 1.471 176.904 175.328 0.176 0.000 1.015 163 H CA 0.852 57.050 56.048 0.249 0.000 1.298 163 H CB 0.302 30.230 29.762 0.277 0.000 1.411 163 H HN 0.554 nan 8.280 nan 0.000 0.556 164 E N 0.848 121.234 120.200 0.310 0.000 2.051 164 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 164 E C 2.371 179.157 176.600 0.310 0.000 0.991 164 E CA 0.781 57.391 56.400 0.350 0.000 0.799 164 E CB 0.092 29.954 29.700 0.270 0.000 0.748 164 E HN 0.316 nan 8.360 nan 0.000 0.449 165 R N 0.151 120.765 120.500 0.190 0.000 2.062 165 R HA -0.010 4.329 4.340 -0.001 0.000 0.229 165 R C 2.490 178.859 176.300 0.114 0.000 1.128 165 R CA 1.384 57.560 56.100 0.127 0.000 0.960 165 R CB -0.342 30.009 30.300 0.085 0.000 0.855 165 R HN 0.222 nan 8.270 nan 0.000 0.432 166 M N 1.180 120.863 119.600 0.138 0.000 2.086 166 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 166 M C 2.268 178.681 176.300 0.188 0.000 1.067 166 M CA 2.307 57.700 55.300 0.155 0.000 1.116 166 M CB -0.082 32.648 32.600 0.216 0.000 1.348 166 M HN 0.150 nan 8.290 nan 0.000 0.407 167 S N -0.620 115.191 115.700 0.184 0.000 2.382 167 S HA -0.225 4.245 4.470 -0.001 0.000 0.228 167 S C 1.897 176.593 174.600 0.160 0.000 1.027 167 S CA 1.236 59.503 58.200 0.112 0.000 0.991 167 S CB -1.163 61.924 63.200 -0.188 0.000 0.823 167 S HN 0.709 nan 8.310 nan 0.000 0.469 168 Y N 2.405 122.584 120.300 -0.202 0.000 2.263 168 Y HA 0.191 4.740 4.550 -0.001 0.000 0.292 168 Y C 1.954 177.686 175.900 -0.280 0.000 1.130 168 Y CA 0.626 58.294 58.100 -0.720 0.000 1.179 168 Y CB -0.547 37.230 38.460 -1.139 0.000 0.998 168 Y HN 0.213 nan 8.280 nan 0.000 0.532 169 L N -0.757 120.343 121.223 -0.204 0.000 2.042 169 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 169 L C 2.383 179.148 176.870 -0.176 0.000 1.076 169 L CA 1.361 56.065 54.840 -0.228 0.000 0.749 169 L CB -0.652 41.343 42.059 -0.108 0.000 0.893 169 L HN 0.239 nan 8.230 nan 0.000 0.432 170 L N -1.959 119.237 121.223 -0.046 0.000 2.072 170 L HA -0.218 4.121 4.340 -0.001 0.000 0.205 170 L C 2.613 179.489 176.870 0.010 0.000 1.079 170 L CA 0.879 55.722 54.840 0.005 0.000 0.752 170 L CB -0.646 41.483 42.059 0.116 0.000 0.906 170 L HN 0.180 nan 8.230 nan 0.000 0.436 171 Y N 1.413 121.675 120.300 -0.063 0.000 2.069 171 Y HA -0.379 4.171 4.550 -0.001 0.000 0.278 171 Y C 2.635 178.454 175.900 -0.136 0.000 1.175 171 Y CA 1.941 60.016 58.100 -0.042 0.000 1.134 171 Y CB -0.496 37.968 38.460 0.006 0.000 0.965 171 Y HN 0.201 nan 8.280 nan 0.000 0.498 172 Q N -0.550 118.915 119.800 -0.557 0.000 2.124 172 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 172 Q C 2.393 178.163 176.000 -0.383 0.000 0.977 172 Q CA 1.957 57.412 55.803 -0.579 0.000 0.850 172 Q CB -0.255 28.154 28.738 -0.548 0.000 0.901 172 Q HN 0.576 nan 8.270 nan 0.000 0.429 173 M N 0.296 119.724 119.600 -0.288 0.000 2.080 173 M HA -0.206 4.273 4.480 -0.001 0.000 0.260 173 M C 2.116 178.283 176.300 -0.222 0.000 1.068 173 M CA 1.527 56.692 55.300 -0.224 0.000 1.109 173 M CB -0.333 32.165 32.600 -0.170 0.000 1.342 173 M HN 0.221 nan 8.290 nan 0.000 0.405 174 L N -0.977 120.124 121.223 -0.203 0.000 2.141 174 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 174 L C 2.570 179.298 176.870 -0.237 0.000 1.094 174 L CA 0.809 55.550 54.840 -0.165 0.000 0.763 174 L CB -0.709 41.314 42.059 -0.059 0.000 0.908 174 L HN 0.446 nan 8.230 nan 0.000 0.437 175 C N -0.023 119.062 119.300 -0.360 0.000 2.453 175 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 175 C C 2.942 177.690 174.990 -0.403 0.000 1.262 175 C CA 0.833 59.641 59.018 -0.350 0.000 1.718 175 C CB -1.519 26.000 27.740 -0.369 0.000 2.031 175 C HN 0.689 nan 8.230 nan 0.000 0.480 176 G N 0.457 109.045 108.800 -0.354 0.000 2.418 176 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 176 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 176 G C 1.482 176.207 174.900 -0.291 0.000 1.158 176 G CA 0.828 45.721 45.100 -0.346 0.000 0.771 176 G HN 0.531 nan 8.290 nan 0.000 0.545 177 I N 0.423 120.814 120.570 -0.297 0.000 2.252 177 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 177 I C 2.666 178.427 176.117 -0.593 0.000 1.102 177 I CA 1.486 62.547 61.300 -0.398 0.000 1.385 177 I CB -0.122 37.675 38.000 -0.338 0.000 1.064 177 I HN 0.157 nan 8.210 nan 0.000 0.414 178 K N 0.258 120.433 120.400 -0.375 0.000 2.063 178 K HA -0.303 4.017 4.320 -0.001 0.000 0.208 178 K C 2.259 178.770 176.600 -0.148 0.000 1.048 178 K CA 1.827 57.980 56.287 -0.223 0.000 0.928 178 K CB -0.217 32.220 32.500 -0.104 0.000 0.713 178 K HN 0.292 nan 8.250 nan 0.000 0.442 179 H N 0.461 119.350 119.070 -0.301 0.000 2.319 179 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 179 H C 1.817 177.084 175.328 -0.101 0.000 1.092 179 H CA 2.244 58.149 56.048 -0.239 0.000 1.302 179 H CB -0.165 29.310 29.762 -0.479 0.000 1.373 179 H HN 0.144 nan 8.280 nan 0.000 0.497 180 L N -0.710 120.472 121.223 -0.069 0.000 2.012 180 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 180 L C 2.415 179.336 176.870 0.084 0.000 1.073 180 L CA 1.954 56.809 54.840 0.023 0.000 0.748 180 L CB -0.727 41.381 42.059 0.082 0.000 0.891 180 L HN 0.545 nan 8.230 nan 0.000 0.431 181 H N -0.854 118.220 119.070 0.007 0.000 2.387 181 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 181 H C 2.558 177.877 175.328 -0.014 0.000 1.090 181 H CA 1.118 57.178 56.048 0.020 0.000 1.332 181 H CB 0.086 29.868 29.762 0.034 0.000 1.386 181 H HN 0.438 nan 8.280 nan 0.000 0.516 182 S N 0.642 116.379 115.700 0.063 0.000 2.423 182 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 182 S C 2.021 176.587 174.600 -0.056 0.000 1.014 182 S CA 0.679 58.868 58.200 -0.017 0.000 0.965 182 S CB 0.033 63.185 63.200 -0.080 0.000 0.785 182 S HN 0.411 nan 8.310 nan 0.000 0.495 183 A N 0.320 123.090 122.820 -0.083 0.000 2.345 183 A HA 0.629 4.948 4.320 -0.001 0.000 0.225 183 A C 1.527 179.112 177.584 0.002 0.000 1.243 183 A CA 0.264 52.265 52.037 -0.060 0.000 0.875 183 A CB -0.949 17.994 19.000 -0.095 0.000 0.929 183 A HN 1.512 nan 8.150 nan 0.000 0.502 184 G N -0.477 108.346 108.800 0.039 0.000 2.147 184 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 184 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 184 G C -0.043 174.908 174.900 0.086 0.000 1.005 184 G CA 0.347 45.480 45.100 0.055 0.000 0.713 184 G HN 0.498 nan 8.290 nan 0.000 0.515 185 I N 1.092 121.738 120.570 0.127 0.000 2.328 185 I HA 0.440 4.609 4.170 -0.001 0.000 0.287 185 I C 0.465 176.737 176.117 0.258 0.000 1.012 185 I CA -0.793 60.605 61.300 0.163 0.000 1.195 185 I CB 1.152 39.260 38.000 0.180 0.000 1.350 185 I HN -0.011 nan 8.210 nan 0.000 0.464 186 I N 5.798 126.497 120.570 0.215 0.000 2.330 186 I HA 0.167 4.336 4.170 -0.001 0.000 0.289 186 I C 1.224 177.447 176.117 0.177 0.000 1.001 186 I CA -0.487 60.952 61.300 0.231 0.000 1.193 186 I CB 1.247 39.354 38.000 0.177 0.000 1.345 186 I HN 0.676 nan 8.210 nan 0.000 0.461 187 H N 7.337 126.483 119.070 0.128 0.000 2.261 187 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 187 H C 1.111 176.440 175.328 0.002 0.000 1.067 187 H CA 1.951 58.041 56.048 0.071 0.000 1.297 187 H CB 0.443 30.239 29.762 0.056 0.000 1.377 187 H HN 0.596 nan 8.280 nan 0.000 0.492 188 R N -0.861 119.771 120.500 0.219 0.000 3.884 188 R HA -0.182 4.157 4.340 -0.001 0.000 0.464 188 R C -0.393 176.007 176.300 0.166 0.000 0.963 188 R CA 1.251 57.392 56.100 0.068 0.000 1.408 188 R CB -1.433 28.772 30.300 -0.158 0.000 2.054 188 R HN 0.341 nan 8.270 nan 0.000 0.522 189 D N 0.355 120.973 120.400 0.364 0.000 2.940 189 D HA 0.190 4.829 4.640 -0.001 0.000 0.366 189 D C -0.573 175.858 176.300 0.219 0.000 1.446 189 D CA -0.214 53.946 54.000 0.266 0.000 0.780 189 D CB 0.385 41.299 40.800 0.190 0.000 1.206 189 D HN 0.076 nan 8.370 nan 0.000 0.454 190 L N 1.958 123.162 121.223 -0.032 0.000 2.410 190 L HA 0.261 4.601 4.340 -0.001 0.000 0.273 190 L C -0.108 176.668 176.870 -0.156 0.000 1.152 190 L CA 0.603 55.232 54.840 -0.352 0.000 0.855 190 L CB 0.303 42.095 42.059 -0.445 0.000 1.129 190 L HN 0.201 nan 8.230 nan 0.000 0.463 191 K N 3.777 124.033 120.400 -0.240 0.000 2.568 191 K HA 0.449 4.769 4.320 -0.001 0.000 0.273 191 K C -2.767 173.595 176.600 -0.398 0.000 0.951 191 K CA -1.513 54.513 56.287 -0.437 0.000 0.854 191 K CB 1.567 33.914 32.500 -0.255 0.000 1.424 191 K HN 0.049 nan 8.250 nan 0.000 0.427 192 P HA -0.221 nan 4.420 nan 0.000 0.218 192 P C 1.302 178.501 177.300 -0.169 0.000 1.148 192 P CA 1.734 64.657 63.100 -0.295 0.000 0.822 192 P CB 0.093 31.634 31.700 -0.265 0.000 0.784 193 S N -1.487 114.134 115.700 -0.132 0.000 2.447 193 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 193 S C 1.502 176.065 174.600 -0.061 0.000 1.006 193 S CA 0.891 59.053 58.200 -0.062 0.000 0.957 193 S CB -1.060 62.128 63.200 -0.020 0.000 0.773 193 S HN 0.070 nan 8.310 nan 0.000 0.507 194 N N 1.117 119.768 118.700 -0.082 0.000 2.276 194 N HA 0.399 5.138 4.740 -0.001 0.000 0.212 194 N C -0.649 174.802 175.510 -0.098 0.000 1.127 194 N CA 0.129 53.136 53.050 -0.071 0.000 0.834 194 N CB 0.257 38.716 38.487 -0.047 0.000 1.014 194 N HN 0.528 nan 8.380 nan 0.000 0.491 195 I N 0.600 121.104 120.570 -0.109 0.000 2.545 195 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 195 I C -0.250 175.813 176.117 -0.090 0.000 1.040 195 I CA -1.174 60.056 61.300 -0.117 0.000 1.068 195 I CB 2.216 40.128 38.000 -0.146 0.000 1.251 195 I HN -0.276 nan 8.210 nan 0.000 0.424 196 V N 3.818 123.683 119.914 -0.083 0.000 2.864 196 V HA 0.822 4.941 4.120 -0.001 0.000 0.314 196 V C -0.620 175.434 176.094 -0.067 0.000 1.073 196 V CA -0.705 61.558 62.300 -0.062 0.000 0.956 196 V CB 1.983 33.779 31.823 -0.046 0.000 1.023 196 V HN 0.439 nan 8.190 nan 0.000 0.435 197 V N 1.615 121.498 119.914 -0.051 0.000 2.925 197 V HA 0.574 4.693 4.120 -0.001 0.000 0.311 197 V C -0.161 175.916 176.094 -0.029 0.000 1.104 197 V CA -0.854 61.416 62.300 -0.050 0.000 0.954 197 V CB 1.935 33.729 31.823 -0.049 0.000 1.022 197 V HN 0.993 nan 8.190 nan 0.000 0.427 198 K N 0.794 121.180 120.400 -0.022 0.000 2.132 198 K HA 0.480 4.800 4.320 -0.001 0.000 0.241 198 K C 1.046 177.648 176.600 0.002 0.000 1.000 198 K CA -0.501 55.782 56.287 -0.006 0.000 0.911 198 K CB 1.330 33.830 32.500 -0.001 0.000 1.093 198 K HN 0.641 nan 8.250 nan 0.000 0.460 199 S N 1.375 117.080 115.700 0.008 0.000 2.399 199 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 199 S C 0.979 175.591 174.600 0.019 0.000 1.022 199 S CA 1.757 59.964 58.200 0.012 0.000 0.983 199 S CB -0.297 62.910 63.200 0.011 0.000 0.803 199 S HN 0.726 nan 8.310 nan 0.000 0.480 200 D N -0.142 120.272 120.400 0.023 0.000 2.324 200 D HA 0.081 4.721 4.640 -0.001 0.000 0.235 200 D C 0.557 176.897 176.300 0.067 0.000 1.095 200 D CA -0.011 54.009 54.000 0.032 0.000 0.871 200 D CB -0.983 39.834 40.800 0.029 0.000 0.906 200 D HN 0.324 nan 8.370 nan 0.000 0.522 201 C N -0.224 119.110 119.300 0.057 0.000 4.593 201 C HA -0.174 4.285 4.460 -0.001 0.000 0.263 201 C C 0.867 175.876 174.990 0.032 0.000 1.378 201 C CA 0.650 59.711 59.018 0.070 0.000 1.666 201 C CB -3.113 24.716 27.740 0.149 0.000 1.603 201 C HN 0.697 nan 8.230 nan 0.000 0.704 202 T N -0.735 113.841 114.554 0.036 0.000 2.930 202 T HA 0.468 4.818 4.350 -0.001 0.000 0.306 202 T C -0.522 174.116 174.700 -0.103 0.000 1.045 202 T CA -0.136 61.939 62.100 -0.042 0.000 1.134 202 T CB 1.841 70.709 68.868 -0.000 0.000 0.961 202 T HN 0.793 nan 8.240 nan 0.000 0.545 203 L N 1.282 122.406 121.223 -0.166 0.000 2.370 203 L HA 0.757 5.096 4.340 -0.001 0.000 0.266 203 L C -1.045 175.742 176.870 -0.138 0.000 1.002 203 L CA -0.949 53.795 54.840 -0.159 0.000 0.818 203 L CB 1.924 43.850 42.059 -0.221 0.000 1.325 203 L HN 0.749 nan 8.230 nan 0.000 0.418 204 K N 5.010 125.341 120.400 -0.116 0.000 2.468 204 K HA 0.514 4.834 4.320 -0.001 0.000 0.252 204 K C -1.456 175.072 176.600 -0.120 0.000 0.932 204 K CA -0.584 55.640 56.287 -0.104 0.000 0.794 204 K CB 2.571 35.026 32.500 -0.075 0.000 1.241 204 K HN 0.481 nan 8.250 nan 0.000 0.428 205 I N 3.862 124.348 120.570 -0.141 0.000 2.365 205 I HA 0.108 4.278 4.170 -0.001 0.000 0.291 205 I C 1.085 177.089 176.117 -0.189 0.000 1.004 205 I CA -0.283 60.916 61.300 -0.170 0.000 1.311 205 I CB 0.818 38.699 38.000 -0.199 0.000 1.401 205 I HN 0.511 nan 8.210 nan 0.000 0.491 206 L N 4.171 125.296 121.223 -0.164 0.000 2.513 206 L HA 0.162 4.502 4.340 -0.001 0.000 0.222 206 L C 0.373 177.122 176.870 -0.200 0.000 1.096 206 L CA 0.210 54.962 54.840 -0.147 0.000 0.857 206 L CB -0.251 41.762 42.059 -0.077 0.000 1.026 206 L HN 0.710 nan 8.230 nan 0.000 0.469 207 D N -1.759 118.498 120.400 -0.239 0.000 2.566 207 D HA 0.177 4.816 4.640 -0.001 0.000 0.254 207 D C -0.297 175.710 176.300 -0.487 0.000 1.090 207 D CA -0.557 53.307 54.000 -0.227 0.000 1.034 207 D CB 1.557 42.342 40.800 -0.026 0.000 1.434 207 D HN -0.123 nan 8.370 nan 0.000 0.509 208 F N -0.396 119.451 119.950 -0.172 0.000 2.688 208 F HA 0.449 4.975 4.527 -0.001 0.000 0.310 208 F C 1.541 176.919 175.800 -0.703 0.000 1.098 208 F CA 0.475 58.265 58.000 -0.349 0.000 1.228 208 F CB 0.837 39.748 39.000 -0.149 0.000 1.042 208 F HN 0.806 nan 8.300 nan 0.000 0.557 209 G N 1.040 109.421 108.800 -0.698 0.000 2.593 209 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.237 209 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.237 209 G C -0.197 174.600 174.900 -0.171 0.000 1.312 209 G CA -0.472 44.288 45.100 -0.566 0.000 0.896 209 G HN 0.158 nan 8.290 nan 0.000 0.574 227 R N 2.632 122.890 120.500 -0.403 0.000 2.565 227 R HA 0.180 4.519 4.340 -0.001 0.000 0.347 227 R C 0.374 176.720 176.300 0.078 0.000 1.010 227 R CA -0.246 55.819 56.100 -0.058 0.000 1.126 227 R CB 0.218 30.532 30.300 0.024 0.000 1.331 227 R HN 0.587 nan 8.270 nan 0.000 0.552 228 Y N -0.564 119.789 120.300 0.088 0.000 2.403 228 Y HA -0.125 4.424 4.550 -0.001 0.000 0.291 228 Y C 1.143 176.968 175.900 -0.126 0.000 1.143 228 Y CA 0.527 58.571 58.100 -0.093 0.000 1.257 228 Y CB -0.416 37.778 38.460 -0.444 0.000 0.984 228 Y HN 0.087 nan 8.280 nan 0.000 0.550 229 Y N -0.594 119.943 120.300 0.395 0.000 2.457 229 Y HA 0.237 4.787 4.550 -0.001 0.000 0.263 229 Y C 0.762 176.919 175.900 0.428 0.000 1.164 229 Y CA -0.743 57.583 58.100 0.377 0.000 1.274 229 Y CB 0.023 38.617 38.460 0.223 0.000 1.097 229 Y HN -0.202 nan 8.280 nan 0.000 0.523 230 R N 1.024 121.780 120.500 0.427 0.000 2.441 230 R HA 0.544 4.883 4.340 -0.001 0.000 0.284 230 R C 0.242 176.577 176.300 0.058 0.000 1.070 230 R CA -0.347 55.910 56.100 0.261 0.000 1.047 230 R CB 0.760 31.172 30.300 0.186 0.000 1.016 230 R HN 0.145 nan 8.270 nan 0.000 0.477 231 A N 4.407 127.143 122.820 -0.140 0.000 2.366 231 A HA 0.229 4.549 4.320 -0.001 0.000 0.249 231 A C -1.572 175.646 177.584 -0.611 0.000 1.084 231 A CA -1.385 50.244 52.037 -0.680 0.000 0.794 231 A CB 0.037 18.871 19.000 -0.277 0.000 1.034 231 A HN 0.514 nan 8.150 nan 0.000 0.491 232 P HA -0.268 nan 4.420 nan 0.000 0.217 232 P C 1.302 178.462 177.300 -0.234 0.000 1.158 232 P CA 1.996 64.867 63.100 -0.381 0.000 0.887 232 P CB 0.010 31.546 31.700 -0.273 0.000 0.792 233 E N -0.497 119.614 120.200 -0.148 0.000 2.204 233 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 233 E C 1.816 178.354 176.600 -0.103 0.000 0.990 233 E CA 1.320 57.680 56.400 -0.065 0.000 0.821 233 E CB -1.250 28.479 29.700 0.048 0.000 0.750 233 E HN 0.134 nan 8.360 nan 0.000 0.477 234 V N 1.726 121.542 119.914 -0.164 0.000 2.346 234 V HA -0.164 3.955 4.120 -0.001 0.000 0.244 234 V C 2.596 178.498 176.094 -0.319 0.000 1.037 234 V CA 1.235 63.435 62.300 -0.167 0.000 1.029 234 V CB -0.446 31.302 31.823 -0.126 0.000 0.663 234 V HN 0.139 nan 8.190 nan 0.000 0.454 235 I N -0.008 120.256 120.570 -0.511 0.000 2.194 235 I HA -0.260 3.910 4.170 -0.001 0.000 0.246 235 I C 1.928 177.654 176.117 -0.652 0.000 1.093 235 I CA 1.808 62.535 61.300 -0.956 0.000 1.355 235 I CB -0.202 37.398 38.000 -0.667 0.000 1.046 235 I HN 0.250 nan 8.210 nan 0.000 0.413 236 L N 0.097 121.063 121.223 -0.428 0.000 2.607 236 L HA 0.299 4.638 4.340 -0.001 0.000 0.228 236 L C 1.211 177.951 176.870 -0.216 0.000 1.123 236 L CA 0.203 54.837 54.840 -0.343 0.000 0.890 236 L CB -0.099 41.720 42.059 -0.399 0.000 1.103 236 L HN 0.434 nan 8.230 nan 0.000 0.468 237 G N 0.572 109.275 108.800 -0.162 0.000 2.272 237 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.280 237 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.280 237 G C 0.650 175.510 174.900 -0.067 0.000 1.067 237 G CA 0.476 45.528 45.100 -0.080 0.000 0.902 237 G HN 0.318 nan 8.290 nan 0.000 0.500 238 M N -0.292 119.269 119.600 -0.064 0.000 2.486 238 M HA 0.325 4.804 4.480 -0.001 0.000 0.264 238 M C 1.482 177.758 176.300 -0.040 0.000 1.125 238 M CA 1.453 56.704 55.300 -0.082 0.000 1.144 238 M CB 0.318 32.854 32.600 -0.108 0.000 1.353 238 M HN 1.506 nan 8.290 nan 0.000 0.466 239 G N 0.930 109.756 108.800 0.042 0.000 2.712 239 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.686 239 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.686 239 G C -1.348 173.586 174.900 0.056 0.000 1.181 239 G CA -0.588 44.499 45.100 -0.021 0.000 0.762 239 G HN 0.492 nan 8.290 nan 0.000 0.641 240 Y N -1.262 119.024 120.300 -0.022 0.000 2.638 240 Y HA 0.867 5.416 4.550 -0.001 0.000 0.335 240 Y C -0.130 175.762 175.900 -0.013 0.000 1.155 240 Y CA -0.788 57.306 58.100 -0.009 0.000 1.046 240 Y CB 1.209 39.667 38.460 -0.003 0.000 1.303 240 Y HN 0.961 nan 8.280 nan 0.000 0.460 241 K N 0.055 120.551 120.400 0.160 0.000 2.208 241 K HA 0.537 4.856 4.320 -0.001 0.000 0.240 241 K C -0.374 176.295 176.600 0.116 0.000 1.088 241 K CA -0.544 55.793 56.287 0.082 0.000 0.902 241 K CB 1.284 33.793 32.500 0.015 0.000 1.355 241 K HN 0.641 nan 8.250 nan 0.000 0.526 242 E N 0.841 121.016 120.200 -0.042 0.000 2.160 242 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 242 E C 1.343 177.925 176.600 -0.030 0.000 0.991 242 E CA 1.832 58.067 56.400 -0.274 0.000 0.810 242 E CB -0.289 29.158 29.700 -0.422 0.000 0.742 242 E HN 0.659 nan 8.360 nan 0.000 0.466 243 N N 0.485 119.236 118.700 0.085 0.000 2.521 243 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 243 N C 1.506 177.129 175.510 0.188 0.000 1.146 243 N CA 0.326 53.470 53.050 0.158 0.000 0.893 243 N CB -0.150 38.424 38.487 0.145 0.000 0.975 243 N HN 0.098 nan 8.380 nan 0.000 0.451 244 V N 1.078 121.094 119.914 0.170 0.000 2.380 244 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 244 V C 1.268 177.487 176.094 0.208 0.000 1.063 244 V CA 2.235 64.633 62.300 0.164 0.000 1.055 244 V CB -0.402 31.470 31.823 0.082 0.000 0.657 244 V HN 0.227 nan 8.190 nan 0.000 0.455 245 D N -0.466 120.062 120.400 0.213 0.000 2.269 245 D HA -0.048 4.591 4.640 -0.001 0.000 0.208 245 D C 2.110 178.525 176.300 0.192 0.000 0.963 245 D CA 0.726 54.849 54.000 0.205 0.000 0.864 245 D CB -0.032 40.901 40.800 0.222 0.000 0.936 245 D HN 0.379 nan 8.370 nan 0.000 0.505 246 I N 0.775 121.471 120.570 0.209 0.000 2.163 246 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 246 I C 2.409 178.641 176.117 0.192 0.000 1.085 246 I CA 0.874 62.276 61.300 0.170 0.000 1.347 246 I CB -1.054 37.046 38.000 0.167 0.000 1.044 246 I HN 0.296 nan 8.210 nan 0.000 0.408 247 W N 2.249 123.611 121.300 0.102 0.000 2.290 247 W HA -0.333 4.326 4.660 -0.001 0.000 0.328 247 W C 2.615 179.225 176.519 0.152 0.000 1.272 247 W CA 2.510 59.930 57.345 0.125 0.000 1.262 247 W CB -0.482 29.050 29.460 0.120 0.000 1.151 247 W HN 0.139 nan 8.180 nan 0.000 0.473 248 S N 0.703 116.615 115.700 0.354 0.000 2.368 248 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 248 S C 1.821 176.487 174.600 0.109 0.000 1.030 248 S CA 1.701 60.067 58.200 0.277 0.000 0.999 248 S CB -0.928 62.419 63.200 0.245 0.000 0.844 248 S HN 0.173 nan 8.310 nan 0.000 0.459 249 V N 2.003 121.946 119.914 0.047 0.000 2.392 249 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 249 V C 2.644 178.716 176.094 -0.037 0.000 1.059 249 V CA 1.968 64.261 62.300 -0.011 0.000 1.051 249 V CB -1.574 30.241 31.823 -0.012 0.000 0.658 249 V HN 0.606 nan 8.190 nan 0.000 0.455 250 G N -1.395 107.362 108.800 -0.073 0.000 2.422 250 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 250 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 250 G C 1.712 176.526 174.900 -0.144 0.000 1.146 250 G CA 1.252 46.263 45.100 -0.148 0.000 0.769 250 G HN 0.543 nan 8.290 nan 0.000 0.547 251 C N 0.246 119.473 119.300 -0.121 0.000 2.425 251 C HA 0.088 4.547 4.460 -0.001 0.000 0.277 251 C C 2.825 177.887 174.990 0.120 0.000 1.280 251 C CA 0.314 59.339 59.018 0.011 0.000 1.744 251 C CB -0.909 26.949 27.740 0.197 0.000 1.989 251 C HN 0.472 nan 8.230 nan 0.000 0.491 252 I N 0.444 121.088 120.570 0.122 0.000 2.163 252 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 252 I C 2.652 178.756 176.117 -0.021 0.000 1.081 252 I CA 1.794 63.126 61.300 0.053 0.000 1.353 252 I CB -0.503 37.469 38.000 -0.046 0.000 1.054 252 I HN 0.354 nan 8.210 nan 0.000 0.407 253 M N 0.984 120.549 119.600 -0.057 0.000 2.073 253 M HA -0.205 4.275 4.480 -0.001 0.000 0.258 253 M C 2.231 178.428 176.300 -0.172 0.000 1.070 253 M CA 2.554 57.792 55.300 -0.104 0.000 1.103 253 M CB -0.671 31.852 32.600 -0.127 0.000 1.321 253 M HN 0.268 nan 8.290 nan 0.000 0.405 254 G N -0.479 108.213 108.800 -0.181 0.000 2.469 254 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.220 254 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.220 254 G C 1.344 176.219 174.900 -0.041 0.000 1.136 254 G CA 1.263 46.274 45.100 -0.149 0.000 0.759 254 G HN 0.705 nan 8.290 nan 0.000 0.562 255 E N -0.388 119.779 120.200 -0.055 0.000 2.107 255 E HA -0.020 4.329 4.350 -0.001 0.000 0.191 255 E C 2.527 179.021 176.600 -0.177 0.000 0.982 255 E CA 0.387 56.748 56.400 -0.066 0.000 0.809 255 E CB -0.154 29.565 29.700 0.031 0.000 0.756 255 E HN 0.452 nan 8.360 nan 0.000 0.459 256 M N -0.006 119.485 119.600 -0.182 0.000 2.202 256 M HA -0.183 4.297 4.480 -0.001 0.000 0.262 256 M C 2.106 178.121 176.300 -0.475 0.000 1.063 256 M CA 1.109 56.243 55.300 -0.276 0.000 1.097 256 M CB 0.091 32.605 32.600 -0.145 0.000 1.382 256 M HN 0.078 nan 8.290 nan 0.000 0.413 257 V N -0.643 119.051 119.914 -0.366 0.000 2.379 257 V HA -0.143 3.976 4.120 -0.001 0.000 0.243 257 V C 2.220 178.107 176.094 -0.345 0.000 1.035 257 V CA 1.547 63.605 62.300 -0.404 0.000 1.035 257 V CB -0.526 31.063 31.823 -0.390 0.000 0.673 257 V HN 0.384 nan 8.190 nan 0.000 0.457 258 R N -1.666 118.724 120.500 -0.183 0.000 2.153 258 R HA 0.011 4.350 4.340 -0.001 0.000 0.218 258 R C 0.712 176.990 176.300 -0.037 0.000 1.072 258 R CA 0.409 56.465 56.100 -0.073 0.000 0.990 258 R CB -0.059 30.224 30.300 -0.028 0.000 0.889 258 R HN 0.583 nan 8.270 nan 0.000 0.452 259 H N -0.285 118.755 119.070 -0.050 0.000 2.861 259 H HA -0.160 4.396 4.556 -0.001 0.000 0.289 259 H C -0.733 174.566 175.328 -0.049 0.000 1.176 259 H CA 1.157 57.178 56.048 -0.045 0.000 1.146 259 H CB -1.328 28.405 29.762 -0.048 0.000 1.330 259 H HN 0.288 nan 8.280 nan 0.000 0.379 260 K N 0.183 120.576 120.400 -0.011 0.000 2.469 260 K HA 0.476 4.795 4.320 -0.001 0.000 0.254 260 K C 0.292 176.827 176.600 -0.108 0.000 0.939 260 K CA -1.030 55.224 56.287 -0.055 0.000 0.812 260 K CB 2.392 34.842 32.500 -0.084 0.000 1.301 260 K HN -0.074 nan 8.250 nan 0.000 0.433 261 I N 3.381 123.869 120.570 -0.137 0.000 2.741 261 I HA -0.174 3.996 4.170 -0.001 0.000 0.288 261 I C 1.680 177.594 176.117 -0.339 0.000 1.192 261 I CA 0.214 61.380 61.300 -0.224 0.000 1.426 261 I CB 0.227 38.024 38.000 -0.338 0.000 1.367 261 I HN 0.513 nan 8.210 nan 0.000 0.563 262 L N 6.096 127.047 121.223 -0.454 0.000 2.056 262 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 262 L C 0.388 176.694 176.870 -0.940 0.000 1.078 262 L CA 1.534 55.882 54.840 -0.821 0.000 0.749 262 L CB -0.271 41.041 42.059 -1.245 0.000 0.901 262 L HN 0.517 nan 8.230 nan 0.000 0.433 263 F N -0.216 119.644 119.950 -0.150 0.000 2.564 263 F HA 0.292 4.819 4.527 -0.001 0.000 0.329 263 F C -2.113 173.600 175.800 -0.145 0.000 1.458 263 F CA -2.561 55.388 58.000 -0.085 0.000 1.117 263 F CB 0.095 39.132 39.000 0.061 0.000 1.383 263 F HN -0.137 nan 8.300 nan 0.000 0.571 264 P HA 0.137 nan 4.420 nan 0.000 0.225 264 P C 0.594 177.818 177.300 -0.127 0.000 1.768 264 P CA 0.329 63.106 63.100 -0.537 0.000 0.943 264 P CB 0.246 31.646 31.700 -0.501 0.000 1.936 265 G N 1.679 110.578 108.800 0.164 0.000 2.432 265 G HA2 0.143 4.103 3.960 -0.001 0.000 0.257 265 G HA3 0.143 4.103 3.960 -0.001 0.000 0.257 265 G C 1.119 176.189 174.900 0.285 0.000 1.238 265 G CA -0.706 44.526 45.100 0.221 0.000 0.838 265 G HN 0.302 nan 8.290 nan 0.000 0.547 266 R N 0.303 120.910 120.500 0.177 0.000 2.235 266 R HA 0.114 4.453 4.340 -0.001 0.000 0.213 266 R C -0.202 176.151 176.300 0.089 0.000 1.059 266 R CA 1.038 57.221 56.100 0.138 0.000 0.997 266 R CB -0.224 30.129 30.300 0.087 0.000 0.884 266 R HN 0.598 nan 8.270 nan 0.000 0.462 267 D N -3.239 117.224 120.400 0.105 0.000 2.677 267 D HA 0.060 4.699 4.640 -0.001 0.000 0.298 267 D C -0.107 176.298 176.300 0.175 0.000 1.250 267 D CA -0.912 53.118 54.000 0.050 0.000 0.888 267 D CB -0.015 40.800 40.800 0.026 0.000 1.397 267 D HN -0.262 nan 8.370 nan 0.000 0.461 268 Y N -0.281 120.057 120.300 0.064 0.000 2.224 268 Y HA -0.014 4.536 4.550 -0.001 0.000 0.289 268 Y C 2.094 178.076 175.900 0.137 0.000 1.146 268 Y CA 0.505 58.653 58.100 0.081 0.000 1.182 268 Y CB -0.733 37.738 38.460 0.018 0.000 0.983 268 Y HN 0.368 nan 8.280 nan 0.000 0.524 269 I N 0.079 120.808 120.570 0.265 0.000 2.179 269 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 269 I C 2.292 178.590 176.117 0.302 0.000 1.088 269 I CA 1.842 63.305 61.300 0.272 0.000 1.357 269 I CB -0.505 37.599 38.000 0.174 0.000 1.051 269 I HN 0.050 nan 8.210 nan 0.000 0.409 270 D N -0.265 120.271 120.400 0.227 0.000 2.117 270 D HA -0.227 4.412 4.640 -0.001 0.000 0.198 270 D C 2.184 178.604 176.300 0.200 0.000 0.982 270 D CA 1.224 55.335 54.000 0.186 0.000 0.828 270 D CB -0.050 40.837 40.800 0.146 0.000 0.967 270 D HN 0.340 nan 8.370 nan 0.000 0.464 271 Q N -0.747 119.207 119.800 0.257 0.000 2.050 271 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 271 Q C 2.152 178.287 176.000 0.226 0.000 0.980 271 Q CA 1.338 57.304 55.803 0.270 0.000 0.840 271 Q CB -0.420 28.529 28.738 0.351 0.000 0.898 271 Q HN 0.535 nan 8.270 nan 0.000 0.424 272 W N 1.075 122.416 121.300 0.069 0.000 2.338 272 W HA -0.248 4.411 4.660 -0.001 0.000 0.304 272 W C 1.369 177.900 176.519 0.019 0.000 1.212 272 W CA 1.441 58.796 57.345 0.016 0.000 1.264 272 W CB -0.216 29.293 29.460 0.081 0.000 1.142 272 W HN 0.297 nan 8.180 nan 0.000 0.512 273 N N 0.694 119.451 118.700 0.095 0.000 2.104 273 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 273 N C 1.621 177.030 175.510 -0.167 0.000 1.024 273 N CA 1.946 54.971 53.050 -0.042 0.000 0.853 273 N CB -0.680 37.854 38.487 0.078 0.000 1.008 273 N HN 0.294 nan 8.380 nan 0.000 0.424 274 K N 0.362 120.722 120.400 -0.067 0.000 2.155 274 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 274 K C 2.010 178.581 176.600 -0.049 0.000 1.052 274 K CA 0.482 56.755 56.287 -0.024 0.000 0.948 274 K CB -0.218 32.358 32.500 0.126 0.000 0.728 274 K HN 0.005 nan 8.250 nan 0.000 0.448 275 V N 3.181 122.937 119.914 -0.263 0.000 2.233 275 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 275 V C 2.477 178.267 176.094 -0.507 0.000 1.050 275 V CA 2.104 64.072 62.300 -0.552 0.000 1.010 275 V CB -0.625 30.734 31.823 -0.773 0.000 0.637 275 V HN 0.359 nan 8.190 nan 0.000 0.444 276 I N -1.316 118.826 120.570 -0.713 0.000 2.226 276 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 276 I C 2.284 178.067 176.117 -0.557 0.000 1.100 276 I CA 1.903 62.848 61.300 -0.592 0.000 1.374 276 I CB -0.844 36.817 38.000 -0.565 0.000 1.057 276 I HN 0.299 nan 8.210 nan 0.000 0.413 277 E N 0.839 120.592 120.200 -0.744 0.000 2.171 277 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 277 E C 2.236 178.503 176.600 -0.554 0.000 0.997 277 E CA 1.850 57.635 56.400 -1.024 0.000 0.810 277 E CB -0.067 29.234 29.700 -0.665 0.000 0.738 277 E HN 0.716 nan 8.360 nan 0.000 0.467 278 Q N -0.672 118.926 119.800 -0.336 0.000 2.387 278 Q HA 0.111 4.451 4.340 -0.001 0.000 0.208 278 Q C 2.128 177.991 176.000 -0.229 0.000 0.935 278 Q CA 0.367 56.026 55.803 -0.240 0.000 0.891 278 Q CB 0.398 29.053 28.738 -0.139 0.000 1.007 278 Q HN 0.239 nan 8.270 nan 0.000 0.548 279 L N -0.225 120.886 121.223 -0.188 0.000 2.477 279 L HA 0.251 4.591 4.340 -0.001 0.000 0.220 279 L C 0.762 177.557 176.870 -0.125 0.000 1.106 279 L CA 0.372 55.123 54.840 -0.149 0.000 0.851 279 L CB -0.018 42.007 42.059 -0.058 0.000 0.994 279 L HN 0.287 nan 8.230 nan 0.000 0.462 280 G N 0.189 108.901 108.800 -0.147 0.000 2.690 280 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.686 280 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.686 280 G C -0.298 174.554 174.900 -0.079 0.000 1.277 280 G CA -0.810 44.253 45.100 -0.061 0.000 0.799 280 G HN -0.073 nan 8.290 nan 0.000 0.613 281 T N 4.141 118.696 114.554 0.002 0.000 2.888 281 T HA 0.479 4.828 4.350 -0.001 0.000 0.301 281 T C -1.043 173.670 174.700 0.022 0.000 1.001 281 T CA 0.337 62.449 62.100 0.019 0.000 1.147 281 T CB 0.956 69.864 68.868 0.068 0.000 0.931 281 T HN 0.675 nan 8.240 nan 0.000 0.541 282 P HA 0.241 nan 4.420 nan 0.000 0.274 282 P C -0.153 177.221 177.300 0.123 0.000 1.246 282 P CA -0.613 62.498 63.100 0.019 0.000 0.795 282 P CB 0.448 32.066 31.700 -0.137 0.000 1.006 283 C N 1.844 121.219 119.300 0.125 0.000 2.705 283 C HA 0.080 4.540 4.460 -0.001 0.000 0.382 283 C C -0.492 174.605 174.990 0.179 0.000 1.322 283 C CA -0.652 58.447 59.018 0.135 0.000 2.290 283 C CB -0.933 26.877 27.740 0.118 0.000 2.650 283 C HN 0.563 nan 8.230 nan 0.000 0.695 284 P HA -0.094 nan 4.420 nan 0.000 0.216 284 P C 1.640 178.997 177.300 0.095 0.000 1.153 284 P CA 2.615 65.774 63.100 0.098 0.000 0.858 284 P CB -0.011 31.726 31.700 0.063 0.000 0.789 285 E N -0.706 119.556 120.200 0.103 0.000 2.114 285 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 285 E C 1.784 178.453 176.600 0.116 0.000 1.008 285 E CA 1.736 58.192 56.400 0.094 0.000 0.810 285 E CB -1.937 27.823 29.700 0.100 0.000 0.739 285 E HN 0.320 nan 8.360 nan 0.000 0.456 286 F N 0.480 120.452 119.950 0.036 0.000 2.113 286 F HA -0.069 4.457 4.527 -0.001 0.000 0.297 286 F C 2.388 178.200 175.800 0.019 0.000 1.103 286 F CA 1.977 59.998 58.000 0.036 0.000 1.248 286 F CB -0.066 38.972 39.000 0.064 0.000 0.999 286 F HN 0.082 nan 8.300 nan 0.000 0.475 287 M N 1.209 120.831 119.600 0.036 0.000 2.202 287 M HA -0.187 4.292 4.480 -0.001 0.000 0.262 287 M C 1.918 178.125 176.300 -0.154 0.000 1.063 287 M CA 1.705 56.966 55.300 -0.065 0.000 1.097 287 M CB -1.323 31.315 32.600 0.062 0.000 1.382 287 M HN 0.321 nan 8.290 nan 0.000 0.413 288 K N -0.076 120.259 120.400 -0.107 0.000 2.444 288 K HA 0.005 4.324 4.320 -0.001 0.000 0.193 288 K C 1.137 177.658 176.600 -0.133 0.000 1.024 288 K CA 0.433 56.663 56.287 -0.095 0.000 1.077 288 K CB -0.063 32.410 32.500 -0.045 0.000 0.833 288 K HN 0.266 nan 8.250 nan 0.000 0.517 289 K N 1.042 121.312 120.400 -0.215 0.000 2.444 289 K HA 0.175 4.494 4.320 -0.001 0.000 0.193 289 K C 0.127 176.568 176.600 -0.264 0.000 1.024 289 K CA 0.040 56.190 56.287 -0.228 0.000 1.077 289 K CB 0.080 32.423 32.500 -0.262 0.000 0.833 289 K HN 0.144 nan 8.250 nan 0.000 0.517 290 L N 1.909 122.957 121.223 -0.291 0.000 2.334 290 L HA 0.139 4.479 4.340 -0.001 0.000 0.277 290 L C 0.676 177.454 176.870 -0.154 0.000 1.075 290 L CA -0.719 53.970 54.840 -0.251 0.000 0.804 290 L CB 0.855 42.752 42.059 -0.270 0.000 1.174 290 L HN 0.054 nan 8.230 nan 0.000 0.438 291 Q N 3.704 123.428 119.800 -0.126 0.000 2.386 291 Q HA 0.016 4.355 4.340 -0.001 0.000 0.282 291 Q C -1.410 174.547 176.000 -0.071 0.000 1.050 291 Q CA -1.113 54.638 55.803 -0.087 0.000 0.918 291 Q CB 0.902 29.596 28.738 -0.074 0.000 1.266 291 Q HN 0.372 nan 8.270 nan 0.000 0.423 292 P HA -0.176 nan 4.420 nan 0.000 0.217 292 P C 1.215 178.500 177.300 -0.024 0.000 1.148 292 P CA 1.556 64.634 63.100 -0.037 0.000 0.828 292 P CB 0.178 31.861 31.700 -0.028 0.000 0.783 293 T N -1.217 113.324 114.554 -0.023 0.000 2.851 293 T HA -0.018 4.331 4.350 -0.001 0.000 0.262 293 T C 1.832 176.537 174.700 0.008 0.000 1.043 293 T CA 0.788 62.884 62.100 -0.007 0.000 1.140 293 T CB -0.668 68.191 68.868 -0.014 0.000 0.872 293 T HN -0.211 nan 8.240 nan 0.000 0.446 294 V N 1.659 121.560 119.914 -0.022 0.000 2.427 294 V HA -0.063 4.057 4.120 -0.001 0.000 0.248 294 V C 2.716 178.808 176.094 -0.003 0.000 1.051 294 V CA 2.039 64.326 62.300 -0.021 0.000 1.048 294 V CB -0.675 31.091 31.823 -0.095 0.000 0.666 294 V HN 0.435 nan 8.190 nan 0.000 0.456 295 R N 0.615 121.090 120.500 -0.040 0.000 2.083 295 R HA -0.261 4.079 4.340 -0.001 0.000 0.237 295 R C 2.216 178.518 176.300 0.003 0.000 1.137 295 R CA 2.379 58.456 56.100 -0.040 0.000 0.951 295 R CB -0.465 29.802 30.300 -0.055 0.000 0.851 295 R HN 0.639 nan 8.270 nan 0.000 0.434 296 N N -0.570 118.143 118.700 0.022 0.000 2.061 296 N HA -0.279 4.460 4.740 -0.001 0.000 0.193 296 N C 1.732 177.280 175.510 0.064 0.000 1.030 296 N CA 1.851 54.924 53.050 0.038 0.000 0.856 296 N CB -0.383 38.130 38.487 0.044 0.000 1.023 296 N HN 0.339 nan 8.380 nan 0.000 0.424 297 Y N 0.426 120.716 120.300 -0.016 0.000 2.145 297 Y HA -0.141 4.409 4.550 -0.001 0.000 0.286 297 Y C 2.098 178.017 175.900 0.031 0.000 1.145 297 Y CA 1.579 59.679 58.100 0.000 0.000 1.148 297 Y CB -0.629 37.815 38.460 -0.028 0.000 0.981 297 Y HN -0.016 nan 8.280 nan 0.000 0.507 298 V N 0.889 120.747 119.914 -0.095 0.000 2.358 298 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 298 V C 2.137 178.224 176.094 -0.012 0.000 1.047 298 V CA 2.198 64.444 62.300 -0.089 0.000 1.035 298 V CB -0.592 31.227 31.823 -0.007 0.000 0.658 298 V HN 0.418 nan 8.190 nan 0.000 0.452 299 E N 0.291 120.489 120.200 -0.003 0.000 2.268 299 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 299 E C 1.344 177.935 176.600 -0.015 0.000 0.995 299 E CA 0.793 57.202 56.400 0.015 0.000 0.836 299 E CB -0.166 29.543 29.700 0.015 0.000 0.763 299 E HN 0.611 nan 8.360 nan 0.000 0.491 300 N N 0.654 119.318 118.700 -0.061 0.000 2.236 300 N HA 0.027 4.767 4.740 -0.001 0.000 0.196 300 N C 0.115 175.567 175.510 -0.097 0.000 1.114 300 N CA 0.006 53.019 53.050 -0.061 0.000 0.859 300 N CB 0.524 38.989 38.487 -0.037 0.000 0.982 300 N HN -0.036 nan 8.380 nan 0.000 0.493 301 R N 1.656 122.071 120.500 -0.141 0.000 2.694 301 R HA 0.215 4.554 4.340 -0.001 0.000 0.268 301 R C -2.118 174.156 176.300 -0.044 0.000 1.061 301 R CA -1.642 54.397 56.100 -0.103 0.000 1.133 301 R CB -1.067 29.208 30.300 -0.042 0.000 1.020 301 R HN -0.006 nan 8.270 nan 0.000 0.475 302 P HA -0.003 nan 4.420 nan 0.000 0.262 302 P C -0.260 176.936 177.300 -0.174 0.000 1.182 302 P CA 0.487 63.518 63.100 -0.115 0.000 0.761 302 P CB 0.408 32.038 31.700 -0.117 0.000 0.795 303 K N 2.672 122.934 120.400 -0.231 0.000 2.154 303 K HA 0.348 4.668 4.320 -0.001 0.000 0.264 303 K C -0.606 175.725 176.600 -0.449 0.000 1.008 303 K CA -0.074 56.097 56.287 -0.192 0.000 0.937 303 K CB 0.552 32.990 32.500 -0.104 0.000 1.002 303 K HN 0.418 nan 8.250 nan 0.000 0.469 304 Y N -1.144 119.124 120.300 -0.053 0.000 2.433 304 Y HA 0.209 4.759 4.550 -0.001 0.000 0.337 304 Y C 0.570 176.436 175.900 -0.057 0.000 1.026 304 Y CA -0.657 57.405 58.100 -0.064 0.000 1.037 304 Y CB 2.011 40.414 38.460 -0.095 0.000 1.245 304 Y HN 0.733 nan 8.280 nan 0.000 0.443 305 A N 2.497 125.381 122.820 0.107 0.000 1.968 305 A HA 0.416 4.736 4.320 -0.001 0.000 0.217 305 A C 1.205 178.810 177.584 0.035 0.000 1.169 305 A CA 1.206 53.273 52.037 0.050 0.000 0.638 305 A CB -0.891 18.125 19.000 0.027 0.000 0.812 305 A HN 1.619 nan 8.150 nan 0.000 0.446 306 G N -1.891 106.931 108.800 0.037 0.000 2.712 306 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.686 306 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.686 306 G C -0.586 174.270 174.900 -0.074 0.000 1.321 306 G CA -0.334 44.736 45.100 -0.049 0.000 0.813 306 G HN 0.664 nan 8.290 nan 0.000 0.599 307 L N 1.136 122.271 121.223 -0.147 0.000 2.343 307 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 307 L C 1.661 178.408 176.870 -0.205 0.000 1.056 307 L CA -0.423 54.320 54.840 -0.161 0.000 0.804 307 L CB 1.603 43.540 42.059 -0.204 0.000 1.203 307 L HN 1.011 nan 8.230 nan 0.000 0.440 308 T N -2.343 112.141 114.554 -0.118 0.000 2.860 308 T HA 0.138 4.487 4.350 -0.001 0.000 0.299 308 T C 0.939 175.575 174.700 -0.107 0.000 1.045 308 T CA -0.116 61.953 62.100 -0.052 0.000 1.071 308 T CB 0.501 69.388 68.868 0.032 0.000 0.985 308 T HN 0.318 nan 8.240 nan 0.000 0.537 309 F N 1.550 121.536 119.950 0.061 0.000 2.234 309 F HA 0.158 4.685 4.527 -0.000 0.000 0.299 309 F C -0.583 175.313 175.800 0.159 0.000 1.087 309 F CA 0.353 58.436 58.000 0.139 0.000 1.340 309 F CB -1.517 37.584 39.000 0.168 0.000 1.031 309 F HN 0.488 nan 8.300 nan 0.000 0.500 310 P HA -0.182 nan 4.420 nan 0.000 0.216 310 P C 1.151 178.513 177.300 0.104 0.000 1.150 310 P CA 1.785 64.986 63.100 0.168 0.000 0.837 310 P CB -0.032 31.730 31.700 0.104 0.000 0.786 311 K N -0.920 119.493 120.400 0.021 0.000 2.186 311 K HA 0.055 4.374 4.320 -0.001 0.000 0.202 311 K C 2.051 178.563 176.600 -0.147 0.000 1.052 311 K CA 0.745 57.003 56.287 -0.048 0.000 0.965 311 K CB -0.498 31.963 32.500 -0.066 0.000 0.746 311 K HN 0.145 nan 8.250 nan 0.000 0.457 312 L N -0.181 120.887 121.223 -0.258 0.000 2.046 312 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 312 L C 0.394 176.822 176.870 -0.738 0.000 1.077 312 L CA 1.141 55.634 54.840 -0.578 0.000 0.747 312 L CB -0.019 41.544 42.059 -0.827 0.000 0.896 312 L HN 0.049 nan 8.230 nan 0.000 0.432 313 F N -0.801 119.176 119.950 0.046 0.000 2.550 313 F HA 0.385 4.911 4.527 -0.001 0.000 0.348 313 F C -2.247 173.673 175.800 0.200 0.000 1.219 313 F CA -2.576 55.492 58.000 0.112 0.000 1.203 313 F CB 0.063 39.198 39.000 0.225 0.000 1.436 313 F HN -0.253 nan 8.300 nan 0.000 0.541 314 P HA 0.022 nan 4.420 nan 0.000 0.270 314 P C 0.365 177.849 177.300 0.306 0.000 1.227 314 P CA 0.228 63.441 63.100 0.188 0.000 0.788 314 P CB 0.978 32.726 31.700 0.081 0.000 0.926 315 D N -0.370 120.181 120.400 0.251 0.000 2.218 315 D HA -0.160 4.480 4.640 -0.001 0.000 0.204 315 D C 1.861 178.319 176.300 0.262 0.000 0.976 315 D CA 1.720 55.893 54.000 0.287 0.000 0.853 315 D CB -0.486 40.404 40.800 0.151 0.000 0.939 315 D HN 0.364 nan 8.370 nan 0.000 0.481 316 S N 0.135 115.929 115.700 0.157 0.000 2.419 316 S HA -0.157 4.313 4.470 -0.001 0.000 0.235 316 S C 1.897 176.540 174.600 0.073 0.000 1.019 316 S CA 0.670 58.929 58.200 0.098 0.000 0.982 316 S CB -0.613 62.621 63.200 0.056 0.000 0.789 316 S HN 0.311 nan 8.310 nan 0.000 0.490 317 L N -0.652 120.593 121.223 0.036 0.000 2.465 317 L HA 0.267 4.607 4.340 -0.001 0.000 0.224 317 L C -0.066 176.624 176.870 -0.299 0.000 1.145 317 L CA 0.309 55.046 54.840 -0.171 0.000 0.834 317 L CB -0.297 41.552 42.059 -0.350 0.000 0.944 317 L HN 0.252 nan 8.230 nan 0.000 0.451 318 F N -0.314 119.687 119.950 0.084 0.000 2.508 318 F HA 0.435 4.961 4.527 -0.000 0.000 0.325 318 F C -1.957 173.899 175.800 0.092 0.000 1.090 318 F CA -2.907 55.151 58.000 0.097 0.000 0.945 318 F CB 0.550 39.624 39.000 0.124 0.000 1.156 318 F HN -0.288 nan 8.300 nan 0.000 0.463 319 P HA 0.242 nan 4.420 nan 0.000 0.271 319 P C -0.538 176.887 177.300 0.208 0.000 1.220 319 P CA -0.110 63.107 63.100 0.196 0.000 0.768 319 P CB 0.970 32.766 31.700 0.160 0.000 0.848 320 A N 2.362 125.270 122.820 0.146 0.000 2.631 320 A HA 0.107 4.426 4.320 -0.001 0.000 0.294 320 A C 0.995 178.634 177.584 0.091 0.000 1.156 320 A CA -0.278 51.829 52.037 0.117 0.000 0.963 320 A CB -0.259 18.801 19.000 0.101 0.000 1.202 320 A HN 0.549 nan 8.150 nan 0.000 0.523 321 D N 0.038 120.497 120.400 0.097 0.000 2.350 321 D HA 0.019 4.659 4.640 -0.001 0.000 0.213 321 D C 0.600 176.945 176.300 0.075 0.000 1.031 321 D CA 1.054 55.099 54.000 0.077 0.000 0.861 321 D CB 0.095 40.938 40.800 0.072 0.000 0.926 321 D HN 0.396 nan 8.370 nan 0.000 0.520 322 S N -1.083 114.673 115.700 0.093 0.000 2.638 322 S HA 0.292 4.761 4.470 -0.001 0.000 0.274 322 S C 0.516 175.171 174.600 0.092 0.000 1.157 322 S CA -0.779 57.476 58.200 0.092 0.000 0.826 322 S CB 2.501 65.769 63.200 0.113 0.000 1.139 322 S HN -0.199 nan 8.310 nan 0.000 0.474 323 E N 0.656 120.903 120.200 0.079 0.000 2.107 323 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 323 E C 1.589 178.224 176.600 0.059 0.000 0.982 323 E CA 1.554 57.986 56.400 0.053 0.000 0.809 323 E CB -0.559 29.164 29.700 0.038 0.000 0.756 323 E HN 0.888 nan 8.360 nan 0.000 0.459 324 H N 1.770 120.848 119.070 0.014 0.000 2.289 324 H HA -0.114 4.442 4.556 -0.001 0.000 0.296 324 H C 1.765 177.109 175.328 0.027 0.000 1.091 324 H CA 2.231 58.287 56.048 0.014 0.000 1.274 324 H CB 0.128 29.906 29.762 0.027 0.000 1.364 324 H HN 0.004 nan 8.280 nan 0.000 0.490 325 N N 0.138 118.921 118.700 0.139 0.000 2.270 325 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 325 N C 1.666 177.194 175.510 0.030 0.000 1.016 325 N CA 0.902 54.044 53.050 0.153 0.000 0.870 325 N CB -0.082 38.570 38.487 0.275 0.000 0.979 325 N HN 0.441 nan 8.380 nan 0.000 0.431 326 K N 0.271 120.676 120.400 0.007 0.000 2.057 326 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 326 K C 1.789 178.316 176.600 -0.122 0.000 1.049 326 K CA 0.710 56.974 56.287 -0.038 0.000 0.931 326 K CB -0.164 32.327 32.500 -0.014 0.000 0.714 326 K HN 0.022 nan 8.250 nan 0.000 0.440 327 L N 1.688 122.827 121.223 -0.140 0.000 2.027 327 L HA -0.126 4.213 4.340 -0.001 0.000 0.206 327 L C 1.753 178.477 176.870 -0.242 0.000 1.074 327 L CA 1.822 56.559 54.840 -0.171 0.000 0.745 327 L CB -0.277 41.688 42.059 -0.157 0.000 0.898 327 L HN -0.041 nan 8.230 nan 0.000 0.433 328 K N -0.007 120.181 120.400 -0.353 0.000 2.152 328 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 328 K C 2.064 178.320 176.600 -0.574 0.000 1.048 328 K CA 1.263 57.270 56.287 -0.467 0.000 0.933 328 K CB -0.688 31.369 32.500 -0.739 0.000 0.721 328 K HN 0.475 nan 8.250 nan 0.000 0.447 329 A N 1.576 124.098 122.820 -0.497 0.000 1.877 329 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 329 A C 2.415 179.614 177.584 -0.642 0.000 1.186 329 A CA 2.458 54.119 52.037 -0.627 0.000 0.620 329 A CB -0.709 17.925 19.000 -0.610 0.000 0.822 329 A HN 0.446 nan 8.150 nan 0.000 0.443 330 S N -0.529 114.932 115.700 -0.398 0.000 2.383 330 S HA -0.251 4.219 4.470 -0.001 0.000 0.227 330 S C 2.007 176.473 174.600 -0.223 0.000 1.026 330 S CA 1.532 59.567 58.200 -0.275 0.000 0.981 330 S CB -0.572 62.523 63.200 -0.175 0.000 0.818 330 S HN 0.662 nan 8.310 nan 0.000 0.472 331 Q N 0.951 120.636 119.800 -0.191 0.000 2.084 331 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 331 Q C 2.671 178.524 176.000 -0.245 0.000 0.978 331 Q CA 1.488 57.253 55.803 -0.063 0.000 0.844 331 Q CB -0.557 28.230 28.738 0.083 0.000 0.898 331 Q HN 0.792 nan 8.270 nan 0.000 0.426 332 A N 1.135 123.607 122.820 -0.579 0.000 1.902 332 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 332 A C 2.037 179.317 177.584 -0.506 0.000 1.181 332 A CA 1.247 52.760 52.037 -0.875 0.000 0.623 332 A CB -0.417 18.172 19.000 -0.684 0.000 0.818 332 A HN 0.166 nan 8.150 nan 0.000 0.443 333 R N -0.748 119.527 120.500 -0.375 0.000 2.092 333 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 333 R C 1.903 178.043 176.300 -0.266 0.000 1.119 333 R CA 1.626 57.579 56.100 -0.246 0.000 0.970 333 R CB -0.339 29.870 30.300 -0.151 0.000 0.864 333 R HN 0.691 nan 8.270 nan 0.000 0.440 334 D N 0.188 120.457 120.400 -0.218 0.000 2.097 334 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 334 D C 1.843 177.992 176.300 -0.252 0.000 0.989 334 D CA 0.922 54.832 54.000 -0.149 0.000 0.827 334 D CB 0.025 40.843 40.800 0.029 0.000 0.966 334 D HN 0.052 nan 8.370 nan 0.000 0.456 335 L N 0.307 121.278 121.223 -0.419 0.000 2.017 335 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 335 L C 2.184 178.802 176.870 -0.419 0.000 1.073 335 L CA 1.459 55.947 54.840 -0.586 0.000 0.745 335 L CB -0.815 40.757 42.059 -0.812 0.000 0.894 335 L HN 0.235 nan 8.230 nan 0.000 0.432 336 L N -0.449 120.510 121.223 -0.440 0.000 2.021 336 L HA -0.302 4.037 4.340 -0.001 0.000 0.215 336 L C 2.653 179.166 176.870 -0.596 0.000 1.074 336 L CA 1.906 56.489 54.840 -0.428 0.000 0.760 336 L CB -0.714 41.068 42.059 -0.461 0.000 0.889 336 L HN 0.588 nan 8.230 nan 0.000 0.433 337 S N -1.141 113.992 115.700 -0.945 0.000 2.507 337 S HA -0.156 4.314 4.470 -0.001 0.000 0.235 337 S C 1.706 175.979 174.600 -0.544 0.000 0.988 337 S CA 0.853 58.200 58.200 -1.422 0.000 0.944 337 S CB -0.163 62.339 63.200 -1.164 0.000 0.762 337 S HN 0.447 nan 8.310 nan 0.000 0.526 338 K N -0.199 120.007 120.400 -0.323 0.000 2.354 338 K HA 0.364 4.683 4.320 -0.001 0.000 0.194 338 K C 1.865 178.430 176.600 -0.058 0.000 1.045 338 K CA 0.300 56.511 56.287 -0.126 0.000 1.026 338 K CB 0.011 32.465 32.500 -0.077 0.000 0.866 338 K HN 0.384 nan 8.250 nan 0.000 0.530 339 M N 0.365 119.903 119.600 -0.104 0.000 2.429 339 M HA 0.082 4.561 4.480 -0.001 0.000 0.265 339 M C 0.618 176.911 176.300 -0.012 0.000 1.120 339 M CA 0.821 56.099 55.300 -0.036 0.000 1.173 339 M CB 0.255 32.803 32.600 -0.087 0.000 1.343 339 M HN -0.021 nan 8.290 nan 0.000 0.464 340 L N 2.109 123.290 121.223 -0.070 0.000 2.480 340 L HA 0.213 4.552 4.340 -0.001 0.000 0.243 340 L C -0.929 176.079 176.870 0.231 0.000 1.315 340 L CA -0.529 54.261 54.840 -0.084 0.000 1.231 340 L CB -0.395 41.686 42.059 0.037 0.000 1.444 340 L HN -0.057 nan 8.230 nan 0.000 0.409 341 V N 1.686 121.804 119.914 0.339 0.000 2.487 341 V HA 0.259 4.379 4.120 -0.001 0.000 0.298 341 V C 1.163 177.493 176.094 0.394 0.000 1.028 341 V CA -0.460 62.029 62.300 0.316 0.000 0.860 341 V CB 2.347 34.286 31.823 0.193 0.000 0.991 341 V HN 0.426 nan 8.190 nan 0.000 0.427 342 I N 1.240 121.929 120.570 0.198 0.000 2.202 342 I HA -0.067 4.102 4.170 -0.001 0.000 0.242 342 I C 1.117 177.103 176.117 -0.219 0.000 1.091 342 I CA 1.232 62.476 61.300 -0.093 0.000 1.368 342 I CB 0.101 37.898 38.000 -0.339 0.000 1.058 342 I HN 0.659 nan 8.210 nan 0.000 0.410 343 D N 1.967 122.273 120.400 -0.155 0.000 2.339 343 D HA 0.054 4.693 4.640 -0.001 0.000 0.256 343 D C -1.573 174.829 176.300 0.170 0.000 1.214 343 D CA -2.294 51.762 54.000 0.094 0.000 0.877 343 D CB 1.315 42.218 40.800 0.172 0.000 1.111 343 D HN 0.012 nan 8.370 nan 0.000 0.478 344 P HA -0.081 nan 4.420 nan 0.000 0.223 344 P C 0.927 178.312 177.300 0.142 0.000 1.151 344 P CA 0.559 63.761 63.100 0.171 0.000 0.787 344 P CB 0.171 31.968 31.700 0.163 0.000 0.788 345 A N 0.446 123.350 122.820 0.141 0.000 2.070 345 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 345 A C 1.948 179.593 177.584 0.101 0.000 1.159 345 A CA 1.434 53.536 52.037 0.109 0.000 0.656 345 A CB -0.758 18.304 19.000 0.104 0.000 0.800 345 A HN 0.226 nan 8.150 nan 0.000 0.453 346 K N -1.276 119.191 120.400 0.111 0.000 2.374 346 K HA 0.151 4.470 4.320 -0.001 0.000 0.202 346 K C 0.669 177.329 176.600 0.100 0.000 1.040 346 K CA -0.316 56.029 56.287 0.096 0.000 1.085 346 K CB 0.619 33.174 32.500 0.092 0.000 0.873 346 K HN 0.322 nan 8.250 nan 0.000 0.539 347 R N 1.927 122.499 120.500 0.120 0.000 2.410 347 R HA 0.254 4.593 4.340 -0.001 0.000 0.288 347 R C -0.266 176.101 176.300 0.112 0.000 1.051 347 R CA -0.359 55.820 56.100 0.131 0.000 1.021 347 R CB 0.593 31.003 30.300 0.184 0.000 1.032 347 R HN 0.060 nan 8.270 nan 0.000 0.481 348 I N 3.117 123.744 120.570 0.094 0.000 2.872 348 I HA -0.107 4.062 4.170 -0.001 0.000 0.291 348 I C 0.388 176.570 176.117 0.107 0.000 1.216 348 I CA 0.624 61.977 61.300 0.089 0.000 1.424 348 I CB 0.786 38.828 38.000 0.070 0.000 1.351 348 I HN 0.836 nan 8.210 nan 0.000 0.592 349 S N 5.211 120.976 115.700 0.108 0.000 2.681 349 S HA 0.226 4.696 4.470 -0.001 0.000 0.270 349 S C 1.002 175.680 174.600 0.131 0.000 1.209 349 S CA -0.843 57.429 58.200 0.121 0.000 0.988 349 S CB 1.643 64.909 63.200 0.110 0.000 1.006 349 S HN 0.495 nan 8.310 nan 0.000 0.558 350 V N 1.103 121.108 119.914 0.151 0.000 2.343 350 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 350 V C 2.149 178.331 176.094 0.147 0.000 1.051 350 V CA 2.183 64.570 62.300 0.145 0.000 1.036 350 V CB -1.002 30.919 31.823 0.164 0.000 0.654 350 V HN 0.821 nan 8.190 nan 0.000 0.451 351 D N -0.014 120.477 120.400 0.151 0.000 2.117 351 D HA -0.140 4.499 4.640 -0.001 0.000 0.198 351 D C 1.938 178.337 176.300 0.166 0.000 0.982 351 D CA 1.340 55.440 54.000 0.167 0.000 0.828 351 D CB -0.364 40.523 40.800 0.145 0.000 0.967 351 D HN 0.396 nan 8.370 nan 0.000 0.464 352 D N 0.625 121.107 120.400 0.137 0.000 2.097 352 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 352 D C 2.027 178.426 176.300 0.165 0.000 0.989 352 D CA 1.313 55.391 54.000 0.130 0.000 0.827 352 D CB -0.409 40.455 40.800 0.107 0.000 0.966 352 D HN 0.128 nan 8.370 nan 0.000 0.456 353 A N 0.572 123.490 122.820 0.163 0.000 1.940 353 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 353 A C 2.312 180.041 177.584 0.241 0.000 1.176 353 A CA 0.996 53.139 52.037 0.176 0.000 0.631 353 A CB -0.802 18.271 19.000 0.121 0.000 0.814 353 A HN 0.245 nan 8.150 nan 0.000 0.446 354 L N -0.837 120.541 121.223 0.259 0.000 2.376 354 L HA -0.112 4.227 4.340 -0.001 0.000 0.219 354 L C 2.088 179.182 176.870 0.373 0.000 1.133 354 L CA 0.630 55.691 54.840 0.368 0.000 0.816 354 L CB -0.140 42.164 42.059 0.409 0.000 0.933 354 L HN 0.364 nan 8.230 nan 0.000 0.449 355 Q N -1.541 118.405 119.800 0.244 0.000 2.319 355 Q HA 0.063 4.402 4.340 -0.001 0.000 0.202 355 Q C 0.426 176.497 176.000 0.118 0.000 0.896 355 Q CA 0.170 56.047 55.803 0.124 0.000 0.942 355 Q CB -0.004 28.767 28.738 0.055 0.000 1.083 355 Q HN 0.408 nan 8.270 nan 0.000 0.510 356 H N 1.745 120.877 119.070 0.103 0.000 2.732 356 H HA 0.039 4.595 4.556 -0.000 0.000 0.351 356 H C -1.688 173.693 175.328 0.087 0.000 1.090 356 H CA -1.445 54.654 56.048 0.085 0.000 1.431 356 H CB 1.564 31.387 29.762 0.103 0.000 1.447 356 H HN -0.171 nan 8.280 nan 0.000 0.582 357 P HA -0.159 nan 4.420 nan 0.000 0.221 357 P C 1.007 178.401 177.300 0.158 0.000 1.145 357 P CA 1.032 64.111 63.100 -0.035 0.000 0.795 357 P CB -0.154 31.450 31.700 -0.161 0.000 0.775 358 Y N -0.255 120.234 120.300 0.314 0.000 2.352 358 Y HA -0.101 4.449 4.550 -0.001 0.000 0.292 358 Y C 1.843 177.873 175.900 0.217 0.000 1.136 358 Y CA 1.282 59.509 58.100 0.211 0.000 1.227 358 Y CB -0.185 38.380 38.460 0.175 0.000 0.991 358 Y HN -0.142 nan 8.280 nan 0.000 0.545 359 I N -0.271 120.479 120.570 0.300 0.000 3.445 359 I HA -0.086 4.083 4.170 -0.001 0.000 0.288 359 I C 1.670 177.920 176.117 0.222 0.000 1.198 359 I CA 0.845 62.330 61.300 0.308 0.000 1.417 359 I CB -1.274 36.956 38.000 0.383 0.000 1.205 359 I HN 0.296 nan 8.210 nan 0.000 0.448 360 N N 2.638 121.431 118.700 0.155 0.000 2.443 360 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 360 N C 1.591 177.084 175.510 -0.027 0.000 1.037 360 N CA 1.488 54.608 53.050 0.116 0.000 0.896 360 N CB -1.209 37.308 38.487 0.050 0.000 0.959 360 N HN 0.332 nan 8.380 nan 0.000 0.442 361 V N -3.323 116.472 119.914 -0.199 0.000 2.568 361 V HA -0.089 4.031 4.120 -0.001 0.000 0.253 361 V C 1.501 177.278 176.094 -0.528 0.000 1.072 361 V CA 1.184 63.230 62.300 -0.423 0.000 1.084 361 V CB -1.179 30.268 31.823 -0.627 0.000 0.676 361 V HN 0.367 nan 8.190 nan 0.000 0.469 362 W N -1.445 119.698 121.300 -0.261 0.000 3.197 362 W HA 0.335 4.995 4.660 -0.000 0.000 0.274 362 W C 1.032 177.217 176.519 -0.557 0.000 1.297 362 W CA -0.724 56.315 57.345 -0.511 0.000 1.662 362 W CB -0.286 28.615 29.460 -0.932 0.000 1.106 362 W HN 0.227 nan 8.180 nan 0.000 0.663 363 Y N 3.499 123.681 120.300 -0.197 0.000 2.770 363 Y HA -0.068 4.483 4.550 0.001 0.000 0.342 363 Y C 0.156 176.121 175.900 0.109 0.000 1.221 363 Y CA 0.442 58.564 58.100 0.037 0.000 1.560 363 Y CB -0.071 38.441 38.460 0.088 0.000 1.213 363 Y HN -0.216 nan 8.280 nan 0.000 0.525 364 D N 8.934 129.409 120.400 0.126 0.000 2.425 364 D HA 0.257 4.896 4.640 -0.001 0.000 0.240 364 D C -2.148 174.170 176.300 0.031 0.000 1.080 364 D CA -2.576 51.514 54.000 0.150 0.000 0.836 364 D CB 2.147 43.050 40.800 0.173 0.000 1.125 364 D HN 0.249 nan 8.370 nan 0.000 0.525 365 P HA -0.085 nan 4.420 nan 0.000 0.219 365 P C 0.966 178.312 177.300 0.077 0.000 1.146 365 P CA 0.988 64.163 63.100 0.125 0.000 0.808 365 P CB 0.249 32.077 31.700 0.213 0.000 0.779 366 A N -0.298 122.567 122.820 0.075 0.000 2.015 366 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 366 A C 2.043 179.653 177.584 0.044 0.000 1.163 366 A CA 1.414 53.487 52.037 0.059 0.000 0.646 366 A CB -0.842 18.187 19.000 0.048 0.000 0.806 366 A HN 0.205 nan 8.150 nan 0.000 0.448 367 E N -0.774 119.454 120.200 0.045 0.000 2.140 367 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 367 E C 1.787 178.447 176.600 0.101 0.000 0.973 367 E CA 0.851 57.284 56.400 0.056 0.000 0.829 367 E CB 0.003 29.743 29.700 0.066 0.000 0.781 367 E HN 0.353 nan 8.360 nan 0.000 0.466 368 V N 1.261 121.155 119.914 -0.032 0.000 2.591 368 V HA -0.119 4.001 4.120 -0.001 0.000 0.249 368 V C 0.740 176.848 176.094 0.024 0.000 1.053 368 V CA 1.411 63.652 62.300 -0.100 0.000 1.068 368 V CB -0.181 31.397 31.823 -0.408 0.000 0.689 368 V HN 0.167 nan 8.190 nan 0.000 0.462 369 E N 0.141 120.384 120.200 0.071 0.000 2.989 369 E HA 0.496 4.846 4.350 -0.001 0.000 0.207 369 E C 0.153 176.829 176.600 0.126 0.000 0.989 369 E CA -0.083 56.380 56.400 0.106 0.000 1.186 369 E CB 0.812 30.582 29.700 0.117 0.000 1.141 369 E HN 0.486 nan 8.360 nan 0.000 0.454 370 A N 2.216 125.141 122.820 0.175 0.000 2.386 370 A HA 0.430 4.749 4.320 -0.001 0.000 0.248 370 A C -2.192 175.537 177.584 0.242 0.000 1.082 370 A CA -1.144 51.017 52.037 0.206 0.000 0.789 370 A CB -0.071 19.084 19.000 0.257 0.000 1.025 370 A HN -0.001 nan 8.150 nan 0.000 0.490 371 P HA 0.379 nan 4.420 nan 0.000 0.285 371 P C -2.790 174.637 177.300 0.212 0.000 1.259 371 P CA -1.497 61.696 63.100 0.155 0.000 0.794 371 P CB 0.557 32.322 31.700 0.107 0.000 0.940 372 P HA 0.353 nan 4.420 nan 0.000 0.293 372 P C -2.354 174.958 177.300 0.021 0.000 1.300 372 P CA -1.478 61.584 63.100 -0.062 0.000 0.792 372 P CB -0.208 31.349 31.700 -0.240 0.000 0.925 382 E N 0.158 120.416 120.200 0.096 0.000 2.873 382 E HA 0.287 4.636 4.350 -0.001 0.000 0.232 382 E C -0.434 176.217 176.600 0.085 0.000 1.123 382 E CA -0.366 56.111 56.400 0.128 0.000 0.809 382 E CB 2.346 32.115 29.700 0.115 0.000 1.366 382 E HN 0.183 nan 8.360 nan 0.000 0.400 383 R N 1.170 121.700 120.500 0.049 0.000 2.705 383 R HA 0.311 4.651 4.340 -0.001 0.000 0.246 383 R C -0.252 175.971 176.300 -0.128 0.000 1.142 383 R CA -0.494 55.548 56.100 -0.096 0.000 1.114 383 R CB 0.995 31.149 30.300 -0.244 0.000 1.256 383 R HN 0.240 nan 8.270 nan 0.000 0.536 384 E N 0.879 120.914 120.200 -0.276 0.000 2.212 384 E HA 0.366 4.716 4.350 -0.001 0.000 0.270 384 E C -0.644 175.547 176.600 -0.682 0.000 0.956 384 E CA -0.542 55.736 56.400 -0.204 0.000 0.825 384 E CB 1.714 31.394 29.700 -0.033 0.000 1.167 384 E HN 0.490 nan 8.360 nan 0.000 0.400 385 H N -0.387 118.501 119.070 -0.303 0.000 2.985 385 H HA 0.268 4.823 4.556 -0.001 0.000 0.360 385 H C -0.101 175.070 175.328 -0.261 0.000 1.221 385 H CA -0.531 55.176 56.048 -0.569 0.000 1.121 385 H CB 1.815 30.756 29.762 -1.368 0.000 1.854 385 H HN 0.558 nan 8.280 nan 0.000 0.551 386 T N -1.399 113.134 114.554 -0.035 0.000 2.828 386 T HA 0.193 4.543 4.350 -0.001 0.000 0.290 386 T C 2.011 176.823 174.700 0.187 0.000 1.019 386 T CA -0.540 61.609 62.100 0.081 0.000 1.031 386 T CB 0.354 69.245 68.868 0.038 0.000 1.001 386 T HN 0.611 nan 8.240 nan 0.000 0.531 387 I N -0.966 119.764 120.570 0.267 0.000 2.286 387 I HA -0.106 4.064 4.170 -0.001 0.000 0.248 387 I C 2.471 178.720 176.117 0.221 0.000 1.115 387 I CA 1.721 63.230 61.300 0.348 0.000 1.392 387 I CB -0.750 37.421 38.000 0.286 0.000 1.065 387 I HN 0.897 nan 8.210 nan 0.000 0.418 388 E N 1.930 122.186 120.200 0.094 0.000 2.049 388 E HA -0.316 4.034 4.350 -0.001 0.000 0.198 388 E C 2.064 178.641 176.600 -0.039 0.000 1.007 388 E CA 2.163 58.561 56.400 -0.003 0.000 0.809 388 E CB -0.186 29.503 29.700 -0.019 0.000 0.749 388 E HN 0.690 nan 8.360 nan 0.000 0.450 389 E N -0.458 119.701 120.200 -0.069 0.000 2.110 389 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 389 E C 1.792 178.242 176.600 -0.250 0.000 0.988 389 E CA 1.306 57.579 56.400 -0.212 0.000 0.804 389 E CB -0.220 29.305 29.700 -0.293 0.000 0.745 389 E HN 0.473 nan 8.360 nan 0.000 0.458 390 W N 1.237 122.491 121.300 -0.077 0.000 2.388 390 W HA -0.110 4.550 4.660 -0.001 0.000 0.294 390 W C 2.451 178.974 176.519 0.007 0.000 1.212 390 W CA 0.562 57.871 57.345 -0.060 0.000 1.271 390 W CB 0.096 29.602 29.460 0.077 0.000 1.126 390 W HN -0.010 nan 8.180 nan 0.000 0.535 391 K N 1.013 121.557 120.400 0.241 0.000 2.032 391 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 391 K C 1.928 178.588 176.600 0.101 0.000 1.048 391 K CA 1.994 58.329 56.287 0.080 0.000 0.927 391 K CB -0.311 31.953 32.500 -0.393 0.000 0.712 391 K HN 0.118 nan 8.250 nan 0.000 0.441 392 E N 0.501 120.695 120.200 -0.010 0.000 2.051 392 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 392 E C 2.128 178.728 176.600 -0.000 0.000 0.991 392 E CA 1.134 57.521 56.400 -0.022 0.000 0.799 392 E CB -0.059 29.590 29.700 -0.084 0.000 0.748 392 E HN 0.290 nan 8.360 nan 0.000 0.449 393 L N 0.615 121.790 121.223 -0.080 0.000 1.990 393 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 393 L C 2.595 179.510 176.870 0.075 0.000 1.072 393 L CA 1.330 56.086 54.840 -0.140 0.000 0.755 393 L CB -0.438 41.334 42.059 -0.478 0.000 0.889 393 L HN 0.284 nan 8.230 nan 0.000 0.432 394 I N -1.731 118.961 120.570 0.204 0.000 2.226 394 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 394 I C 2.544 178.745 176.117 0.140 0.000 1.100 394 I CA 1.379 62.879 61.300 0.333 0.000 1.374 394 I CB -0.409 37.877 38.000 0.478 0.000 1.057 394 I HN 0.194 nan 8.210 nan 0.000 0.413 395 Y N 2.045 122.236 120.300 -0.181 0.000 2.165 395 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 395 Y C 2.469 178.212 175.900 -0.262 0.000 1.155 395 Y CA 1.657 59.415 58.100 -0.570 0.000 1.164 395 Y CB -0.234 37.835 38.460 -0.652 0.000 0.978 395 Y HN -0.006 nan 8.280 nan 0.000 0.513 396 K N -0.269 120.073 120.400 -0.097 0.000 2.009 396 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 396 K C 2.056 178.599 176.600 -0.094 0.000 1.049 396 K CA 1.622 57.845 56.287 -0.107 0.000 0.929 396 K CB -0.211 32.283 32.500 -0.010 0.000 0.714 396 K HN 0.193 nan 8.250 nan 0.000 0.440 397 E N 0.605 120.817 120.200 0.021 0.000 2.097 397 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 397 E C 2.080 178.659 176.600 -0.036 0.000 1.000 397 E CA 1.007 57.428 56.400 0.035 0.000 0.804 397 E CB -0.264 29.506 29.700 0.117 0.000 0.740 397 E HN 0.066 nan 8.360 nan 0.000 0.454 398 V N 0.897 120.760 119.914 -0.086 0.000 2.427 398 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 398 V C 2.210 178.215 176.094 -0.149 0.000 1.051 398 V CA 1.364 63.604 62.300 -0.100 0.000 1.048 398 V CB -0.318 31.430 31.823 -0.125 0.000 0.666 398 V HN 0.275 nan 8.190 nan 0.000 0.456 399 M N -1.186 118.242 119.600 -0.286 0.000 2.541 399 M HA 0.188 4.667 4.480 -0.001 0.000 0.252 399 M C 0.678 176.898 176.300 -0.134 0.000 1.125 399 M CA 0.287 55.432 55.300 -0.259 0.000 1.091 399 M CB -1.215 31.107 32.600 -0.464 0.000 1.420 399 M HN 0.489 nan 8.290 nan 0.000 0.486 400 N N 0.000 118.640 118.700 -0.101 0.000 1.763 400 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 400 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 400 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667