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 3g9l_1_X DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGXXXX XIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLXXXXX XSFMMTXXXV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AEVEAPPPQI 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 0.000 175.512 175.510 0.003 0.000 1.280 46 N CA 0.000 53.085 53.050 0.059 0.000 0.885 46 N CB 0.000 38.553 38.487 0.110 0.000 1.341 47 Q N 0.903 120.668 119.800 -0.059 0.000 2.432 47 Q HA 0.214 4.512 4.340 -0.070 0.000 0.205 47 Q C -0.486 175.225 176.000 -0.483 0.000 0.945 47 Q CA 0.794 56.402 55.803 -0.325 0.000 0.924 47 Q CB 0.294 28.720 28.738 -0.519 0.000 1.016 47 Q HN 0.406 nan 8.270 nan 0.000 0.503 48 F N -0.227 119.735 119.950 0.020 0.000 2.556 48 F HA 0.428 4.913 4.527 -0.070 0.000 0.327 48 F C -0.295 175.601 175.800 0.160 0.000 1.059 48 F CA -1.414 56.609 58.000 0.039 0.000 0.953 48 F CB 1.252 40.247 39.000 -0.009 0.000 1.227 48 F HN -0.098 nan 8.300 nan 0.000 0.478 49 Y N -1.820 118.594 120.300 0.192 0.000 2.588 49 Y HA 0.807 5.315 4.550 -0.070 0.000 0.343 49 Y C -1.281 174.706 175.900 0.145 0.000 1.065 49 Y CA -1.254 56.926 58.100 0.133 0.000 1.038 49 Y CB 1.479 39.987 38.460 0.080 0.000 1.297 49 Y HN 0.391 nan 8.280 nan 0.000 0.467 50 S N 1.691 117.418 115.700 0.046 0.000 2.501 50 S HA 0.800 5.227 4.470 -0.070 0.000 0.301 50 S C -0.914 173.725 174.600 0.066 0.000 1.096 50 S CA -0.590 57.597 58.200 -0.022 0.000 1.063 50 S CB 1.581 64.811 63.200 0.049 0.000 1.042 50 S HN 1.052 nan 8.310 nan 0.000 0.494 51 V N -0.226 119.719 119.914 0.052 0.000 3.049 51 V HA 0.659 4.737 4.120 -0.070 0.000 0.309 51 V C -1.007 175.162 176.094 0.125 0.000 1.148 51 V CA -1.132 61.239 62.300 0.118 0.000 0.990 51 V CB 1.859 33.776 31.823 0.157 0.000 1.039 51 V HN 0.641 nan 8.190 nan 0.000 0.430 52 E N 2.125 122.388 120.200 0.105 0.000 2.313 52 E HA 0.504 4.812 4.350 -0.070 0.000 0.276 52 E C -0.262 176.388 176.600 0.083 0.000 1.031 52 E CA -0.236 56.225 56.400 0.102 0.000 0.857 52 E CB 1.921 31.665 29.700 0.073 0.000 1.040 52 E HN 1.166 nan 8.360 nan 0.000 0.408 53 V N -0.264 119.707 119.914 0.095 0.000 2.407 53 V HA 0.675 4.752 4.120 -0.070 0.000 0.291 53 V C 0.919 177.038 176.094 0.043 0.000 1.018 53 V CA 0.105 62.419 62.300 0.023 0.000 0.842 53 V CB 0.844 32.609 31.823 -0.096 0.000 0.996 53 V HN 0.823 nan 8.190 nan 0.000 0.426 54 G N 4.604 113.417 108.800 0.023 0.000 2.723 54 G HA2 -0.464 3.454 3.960 -0.070 0.000 0.356 54 G HA3 -0.464 3.454 3.960 -0.070 0.000 0.356 54 G C 0.766 175.687 174.900 0.035 0.000 1.164 54 G CA 1.501 46.616 45.100 0.024 0.000 0.939 54 G HN 1.073 nan 8.290 nan 0.000 0.570 55 D N 0.887 121.311 120.400 0.039 0.000 2.354 55 D HA 0.304 4.902 4.640 -0.070 0.000 0.209 55 D C 0.950 177.280 176.300 0.049 0.000 1.015 55 D CA 0.985 55.007 54.000 0.035 0.000 0.867 55 D CB 0.063 40.876 40.800 0.022 0.000 0.933 55 D HN 0.358 nan 8.370 nan 0.000 0.520 56 S N -0.892 114.862 115.700 0.091 0.000 2.532 56 S HA 0.466 4.894 4.470 -0.070 0.000 0.301 56 S C -0.331 174.375 174.600 0.175 0.000 1.083 56 S CA -0.764 57.509 58.200 0.122 0.000 1.025 56 S CB 2.004 65.319 63.200 0.192 0.000 1.056 56 S HN -0.042 nan 8.310 nan 0.000 0.494 57 T N 2.726 117.352 114.554 0.120 0.000 2.832 57 T HA 0.423 4.731 4.350 -0.070 0.000 0.296 57 T C -0.898 173.920 174.700 0.197 0.000 0.968 57 T CA 0.191 62.376 62.100 0.141 0.000 1.107 57 T CB -0.186 68.721 68.868 0.065 0.000 0.916 57 T HN 0.342 nan 8.240 nan 0.000 0.517 58 F N 2.106 122.087 119.950 0.051 0.000 2.426 58 F HA 0.353 4.838 4.527 -0.070 0.000 0.348 58 F C 0.753 176.530 175.800 -0.039 0.000 1.124 58 F CA -0.708 57.342 58.000 0.085 0.000 1.008 58 F CB 1.695 40.735 39.000 0.067 0.000 1.139 58 F HN 0.372 nan 8.300 nan 0.000 0.452 59 T N 4.901 119.451 114.554 -0.007 0.000 2.963 59 T HA 0.537 4.845 4.350 -0.070 0.000 0.343 59 T C -0.453 174.118 174.700 -0.214 0.000 1.146 59 T CA -0.500 61.534 62.100 -0.111 0.000 1.016 59 T CB 0.296 69.131 68.868 -0.055 0.000 1.046 59 T HN 0.410 nan 8.240 nan 0.000 0.496 60 V N 1.543 121.375 119.914 -0.137 0.000 3.158 60 V HA 0.710 4.788 4.120 -0.070 0.000 0.315 60 V C -0.101 176.048 176.094 0.091 0.000 1.148 60 V CA -1.536 60.797 62.300 0.054 0.000 1.042 60 V CB 1.234 33.160 31.823 0.172 0.000 1.101 60 V HN 0.639 nan 8.190 nan 0.000 0.448 61 L N 2.068 123.150 121.223 -0.235 0.000 2.485 61 L HA 0.257 4.555 4.340 -0.070 0.000 0.275 61 L C 1.755 178.550 176.870 -0.125 0.000 1.207 61 L CA -0.317 54.230 54.840 -0.488 0.000 0.855 61 L CB 0.419 42.051 42.059 -0.710 0.000 1.114 61 L HN 0.762 nan 8.230 nan 0.000 0.485 62 K N 2.834 123.152 120.400 -0.137 0.000 2.152 62 K HA -0.205 4.073 4.320 -0.070 0.000 0.206 62 K C 1.884 178.410 176.600 -0.122 0.000 1.048 62 K CA 1.569 57.842 56.287 -0.023 0.000 0.933 62 K CB -0.315 32.109 32.500 -0.127 0.000 0.721 62 K HN 0.624 nan 8.250 nan 0.000 0.447 63 R N 0.265 120.573 120.500 -0.320 0.000 2.154 63 R HA -0.160 4.138 4.340 -0.070 0.000 0.248 63 R C 0.187 176.262 176.300 -0.376 0.000 1.155 63 R CA 1.088 56.930 56.100 -0.429 0.000 0.979 63 R CB -0.694 29.200 30.300 -0.678 0.000 0.869 63 R HN 0.065 nan 8.270 nan 0.000 0.452 64 Y N 2.768 123.094 120.300 0.044 0.000 2.350 64 Y HA 0.253 4.761 4.550 -0.070 0.000 0.340 64 Y C 0.343 176.369 175.900 0.209 0.000 1.006 64 Y CA -0.830 57.330 58.100 0.100 0.000 1.166 64 Y CB 0.954 39.488 38.460 0.125 0.000 1.168 64 Y HN 0.179 nan 8.280 nan 0.000 0.502 65 Q N 0.588 120.586 119.800 0.330 0.000 2.544 65 Q HA 0.408 4.705 4.340 -0.070 0.000 0.291 65 Q C -0.784 175.363 176.000 0.244 0.000 1.068 65 Q CA -1.504 54.474 55.803 0.291 0.000 0.785 65 Q CB 1.734 30.587 28.738 0.192 0.000 1.481 65 Q HN 0.561 nan 8.270 nan 0.000 0.430 66 N N -0.148 118.661 118.700 0.182 0.000 2.696 66 N HA -0.160 4.538 4.740 -0.070 0.000 0.256 66 N C -1.336 174.233 175.510 0.099 0.000 1.031 66 N CA 0.363 53.484 53.050 0.119 0.000 0.730 66 N CB -1.046 37.494 38.487 0.088 0.000 0.894 66 N HN 0.611 nan 8.380 nan 0.000 0.544 67 L N 0.021 121.298 121.223 0.090 0.000 2.426 67 L HA 0.219 4.517 4.340 -0.070 0.000 0.271 67 L C 0.795 177.639 176.870 -0.043 0.000 1.169 67 L CA 0.229 55.071 54.840 0.004 0.000 0.836 67 L CB 0.511 42.525 42.059 -0.075 0.000 1.112 67 L HN 0.215 nan 8.230 nan 0.000 0.465 68 K N 2.895 123.253 120.400 -0.069 0.000 2.427 68 K HA 0.472 4.750 4.320 -0.070 0.000 0.252 68 K C -2.672 173.866 176.600 -0.104 0.000 0.931 68 K CA -2.005 54.241 56.287 -0.067 0.000 0.793 68 K CB 1.913 34.397 32.500 -0.028 0.000 1.211 68 K HN 0.213 nan 8.250 nan 0.000 0.426 69 P HA 0.078 nan 4.420 nan 0.000 0.271 69 P C 0.023 177.290 177.300 -0.055 0.000 1.220 69 P CA -0.054 62.989 63.100 -0.094 0.000 0.768 69 P CB 0.280 31.941 31.700 -0.064 0.000 0.848 70 I N 0.377 120.919 120.570 -0.047 0.000 4.390 70 I HA 0.610 4.737 4.170 -0.070 0.000 0.334 70 I C 0.311 176.419 176.117 -0.015 0.000 1.379 70 I CA -0.252 61.033 61.300 -0.025 0.000 1.197 70 I CB 0.653 38.640 38.000 -0.021 0.000 1.396 70 I HN 0.436 nan 8.210 nan 0.000 0.511 78 V N 5.888 125.874 119.914 0.119 0.000 2.876 78 V HA 0.646 4.724 4.120 -0.070 0.000 0.312 78 V C -0.526 175.553 176.094 -0.025 0.000 1.085 78 V CA -0.578 61.780 62.300 0.096 0.000 0.945 78 V CB 1.818 33.664 31.823 0.037 0.000 1.017 78 V HN 0.857 nan 8.190 nan 0.000 0.428 79 C N 2.471 121.723 119.300 -0.080 0.000 2.563 79 C HA 0.853 5.271 4.460 -0.070 0.000 0.314 79 C C 0.712 175.654 174.990 -0.078 0.000 1.199 79 C CA -0.652 58.251 59.018 -0.191 0.000 1.564 79 C CB 1.276 28.746 27.740 -0.450 0.000 2.173 79 C HN 1.099 nan 8.230 nan 0.000 0.485 80 A N 2.275 125.062 122.820 -0.055 0.000 2.371 80 A HA 0.831 5.109 4.320 -0.070 0.000 0.257 80 A C -0.004 177.586 177.584 0.010 0.000 1.089 80 A CA 0.218 52.249 52.037 -0.009 0.000 0.794 80 A CB 0.360 19.364 19.000 0.006 0.000 1.029 80 A HN 1.644 nan 8.150 nan 0.000 0.488 81 A N 0.343 123.199 122.820 0.061 0.000 2.612 81 A HA 0.562 4.839 4.320 -0.070 0.000 0.293 81 A C -1.441 176.269 177.584 0.211 0.000 1.075 81 A CA -0.498 51.620 52.037 0.136 0.000 0.680 81 A CB 0.602 19.692 19.000 0.151 0.000 1.279 81 A HN 1.356 nan 8.150 nan 0.000 0.411 82 Y N 1.526 121.901 120.300 0.125 0.000 2.365 82 Y HA 0.465 4.972 4.550 -0.070 0.000 0.340 82 Y C -0.204 175.802 175.900 0.177 0.000 1.016 82 Y CA -0.402 57.769 58.100 0.118 0.000 1.196 82 Y CB 0.912 39.415 38.460 0.071 0.000 1.167 82 Y HN 0.642 nan 8.280 nan 0.000 0.509 83 D N 5.146 125.291 120.400 -0.426 0.000 2.380 83 D HA 0.264 4.862 4.640 -0.070 0.000 0.230 83 D C 0.610 176.410 176.300 -0.834 0.000 1.154 83 D CA 0.250 54.022 54.000 -0.380 0.000 0.859 83 D CB 1.377 42.143 40.800 -0.057 0.000 1.045 83 D HN 0.790 nan 8.370 nan 0.000 0.495 84 A N 3.401 125.856 122.820 -0.607 0.000 2.015 84 A HA -0.078 4.200 4.320 -0.070 0.000 0.219 84 A C 2.074 179.521 177.584 -0.227 0.000 1.163 84 A CA 0.873 52.700 52.037 -0.349 0.000 0.646 84 A CB -0.058 18.890 19.000 -0.086 0.000 0.806 84 A HN 0.498 nan 8.150 nan 0.000 0.448 85 V N -0.817 118.949 119.914 -0.247 0.000 2.346 85 V HA -0.099 3.979 4.120 -0.070 0.000 0.244 85 V C 2.232 178.253 176.094 -0.121 0.000 1.037 85 V CA 1.363 63.565 62.300 -0.163 0.000 1.029 85 V CB -0.377 31.341 31.823 -0.174 0.000 0.663 85 V HN 0.459 nan 8.190 nan 0.000 0.454 86 L N -0.125 121.017 121.223 -0.136 0.000 2.418 86 L HA 0.140 4.438 4.340 -0.070 0.000 0.218 86 L C 1.234 178.056 176.870 -0.079 0.000 1.125 86 L CA 1.483 56.275 54.840 -0.079 0.000 0.835 86 L CB -0.935 41.098 42.059 -0.043 0.000 0.953 86 L HN 0.585 nan 8.230 nan 0.000 0.454 87 D N -0.001 120.299 120.400 -0.167 0.000 2.981 87 D HA -0.226 4.371 4.640 -0.070 0.000 0.223 87 D C 0.527 176.849 176.300 0.037 0.000 1.151 87 D CA 1.045 55.006 54.000 -0.065 0.000 0.827 87 D CB -0.385 40.457 40.800 0.069 0.000 1.101 87 D HN 0.587 nan 8.370 nan 0.000 0.426 88 R N -1.637 118.816 120.500 -0.078 0.000 2.885 88 R HA 0.669 4.967 4.340 -0.070 0.000 0.260 88 R C -0.528 175.797 176.300 0.042 0.000 1.107 88 R CA -1.042 55.095 56.100 0.061 0.000 0.978 88 R CB 0.594 30.927 30.300 0.055 0.000 1.227 88 R HN -0.119 nan 8.270 nan 0.000 0.473 89 N N 0.167 118.944 118.700 0.129 0.000 2.524 89 N HA 0.384 5.081 4.740 -0.070 0.000 0.283 89 N C -0.418 175.140 175.510 0.079 0.000 1.142 89 N CA -0.384 52.745 53.050 0.132 0.000 0.984 89 N CB 1.878 40.447 38.487 0.136 0.000 1.155 89 N HN 0.504 nan 8.380 nan 0.000 0.467 90 V N -2.580 117.378 119.914 0.073 0.000 3.130 90 V HA 0.952 5.030 4.120 -0.070 0.000 0.310 90 V C -0.647 175.456 176.094 0.016 0.000 1.158 90 V CA -1.241 61.084 62.300 0.041 0.000 1.029 90 V CB 1.442 33.287 31.823 0.037 0.000 1.057 90 V HN 0.686 nan 8.190 nan 0.000 0.436 91 A N 2.286 125.107 122.820 0.001 0.000 2.324 91 A HA 0.921 5.199 4.320 -0.070 0.000 0.330 91 A C -0.601 176.976 177.584 -0.013 0.000 1.165 91 A CA -0.738 51.297 52.037 -0.003 0.000 0.813 91 A CB 0.802 19.805 19.000 0.004 0.000 1.197 91 A HN 0.929 nan 8.150 nan 0.000 0.484 92 I N 2.080 122.659 120.570 0.014 0.000 2.439 92 I HA 0.309 4.437 4.170 -0.070 0.000 0.283 92 I C -0.112 176.112 176.117 0.179 0.000 1.023 92 I CA -0.412 60.933 61.300 0.075 0.000 1.100 92 I CB 1.739 39.820 38.000 0.134 0.000 1.238 92 I HN 0.688 nan 8.210 nan 0.000 0.445 93 K N 6.832 127.291 120.400 0.099 0.000 2.211 93 K HA 0.346 4.624 4.320 -0.070 0.000 0.275 93 K C -0.528 176.029 176.600 -0.071 0.000 1.024 93 K CA -0.670 55.655 56.287 0.062 0.000 0.887 93 K CB 1.377 33.874 32.500 -0.005 0.000 1.084 93 K HN 0.462 nan 8.250 nan 0.000 0.463 94 K N 6.192 126.501 120.400 -0.150 0.000 2.240 94 K HA 0.245 4.523 4.320 -0.070 0.000 0.271 94 K C -1.088 175.224 176.600 -0.480 0.000 1.018 94 K CA -0.539 55.373 56.287 -0.624 0.000 0.874 94 K CB 0.577 32.496 32.500 -0.970 0.000 1.098 94 K HN 0.569 nan 8.250 nan 0.000 0.458 95 L N 3.640 124.544 121.223 -0.532 0.000 2.262 95 L HA 0.268 4.566 4.340 -0.070 0.000 0.288 95 L C -0.279 176.294 176.870 -0.494 0.000 1.035 95 L CA -0.673 53.914 54.840 -0.421 0.000 0.820 95 L CB 1.691 43.561 42.059 -0.315 0.000 1.204 95 L HN 0.558 nan 8.230 nan 0.000 0.424 96 S N 4.281 119.698 115.700 -0.470 0.000 2.439 96 S HA 0.286 4.714 4.470 -0.070 0.000 0.282 96 S C 0.281 174.531 174.600 -0.583 0.000 1.170 96 S CA -0.762 57.154 58.200 -0.474 0.000 1.054 96 S CB 0.582 63.555 63.200 -0.378 0.000 0.956 96 S HN 0.604 nan 8.310 nan 0.000 0.490 97 R N 0.751 120.819 120.500 -0.720 0.000 3.251 97 R HA -0.128 4.170 4.340 -0.070 0.000 0.249 97 R C -2.254 173.345 176.300 -1.168 0.000 0.949 97 R CA 0.297 55.613 56.100 -1.306 0.000 0.645 97 R CB -2.266 27.432 30.300 -1.002 0.000 1.065 97 R HN 0.521 nan 8.270 nan 0.000 0.452 98 P HA -0.181 nan 4.420 nan 0.000 0.223 98 P C 1.080 178.207 177.300 -0.288 0.000 1.144 98 P CA 1.261 64.098 63.100 -0.438 0.000 0.783 98 P CB -0.310 31.269 31.700 -0.201 0.000 0.771 99 F N 0.287 120.183 119.950 -0.090 0.000 2.804 99 F HA 0.148 4.633 4.527 -0.070 0.000 0.303 99 F C 2.133 177.941 175.800 0.012 0.000 1.154 99 F CA -0.432 57.569 58.000 0.002 0.000 1.401 99 F CB -1.703 37.354 39.000 0.094 0.000 1.106 99 F HN -0.043 nan 8.300 nan 0.000 0.568 100 Q N 2.155 121.799 119.800 -0.259 0.000 2.291 100 Q HA -0.126 4.172 4.340 -0.070 0.000 0.206 100 Q C -0.353 175.682 176.000 0.059 0.000 0.976 100 Q CA 1.278 57.020 55.803 -0.101 0.000 0.875 100 Q CB -0.639 27.971 28.738 -0.214 0.000 0.927 100 Q HN 0.698 nan 8.270 nan 0.000 0.450 101 N N -2.288 116.458 118.700 0.078 0.000 2.961 101 N HA 0.023 4.721 4.740 -0.070 0.000 0.245 101 N C -0.342 175.178 175.510 0.016 0.000 1.404 101 N CA -0.724 52.376 53.050 0.084 0.000 0.880 101 N CB 0.597 39.115 38.487 0.051 0.000 1.461 101 N HN -0.127 nan 8.380 nan 0.000 0.510 102 Q N -0.485 119.349 119.800 0.057 0.000 2.170 102 Q HA -0.088 4.210 4.340 -0.070 0.000 0.203 102 Q C 0.690 176.604 176.000 -0.145 0.000 0.976 102 Q CA 2.293 58.105 55.803 0.015 0.000 0.858 102 Q CB -0.314 28.565 28.738 0.234 0.000 0.907 102 Q HN 0.809 nan 8.270 nan 0.000 0.433 103 T N 0.422 114.904 114.554 -0.120 0.000 2.588 103 T HA -0.172 4.136 4.350 -0.070 0.000 0.261 103 T C 1.587 176.162 174.700 -0.208 0.000 1.069 103 T CA 1.259 63.254 62.100 -0.174 0.000 1.172 103 T CB -0.588 68.140 68.868 -0.232 0.000 0.863 103 T HN 0.328 nan 8.240 nan 0.000 0.408 104 H N 1.462 120.418 119.070 -0.189 0.000 2.325 104 H HA -0.115 4.399 4.556 -0.070 0.000 0.293 104 H C 2.586 177.745 175.328 -0.282 0.000 1.106 104 H CA 1.763 57.685 56.048 -0.210 0.000 1.247 104 H CB -0.914 28.724 29.762 -0.207 0.000 1.359 104 H HN 0.434 nan 8.280 nan 0.000 0.488 105 A N 0.732 123.380 122.820 -0.288 0.000 1.873 105 A HA -0.183 4.095 4.320 -0.070 0.000 0.215 105 A C 2.492 179.561 177.584 -0.859 0.000 1.186 105 A CA 1.801 53.472 52.037 -0.610 0.000 0.616 105 A CB -0.419 17.943 19.000 -1.063 0.000 0.823 105 A HN 0.348 nan 8.150 nan 0.000 0.442 106 K N -0.570 119.258 120.400 -0.954 0.000 2.020 106 K HA -0.204 4.074 4.320 -0.070 0.000 0.212 106 K C 2.364 178.851 176.600 -0.188 0.000 1.050 106 K CA 1.943 57.890 56.287 -0.567 0.000 0.929 106 K CB -0.202 32.161 32.500 -0.228 0.000 0.714 106 K HN 0.418 nan 8.250 nan 0.000 0.443 107 R N -0.138 120.276 120.500 -0.144 0.000 2.083 107 R HA -0.150 4.148 4.340 -0.070 0.000 0.237 107 R C 2.111 178.387 176.300 -0.040 0.000 1.137 107 R CA 1.647 57.710 56.100 -0.061 0.000 0.951 107 R CB -0.382 29.890 30.300 -0.046 0.000 0.851 107 R HN 0.299 nan 8.270 nan 0.000 0.434 108 A N -0.261 122.528 122.820 -0.053 0.000 1.902 108 A HA -0.221 4.057 4.320 -0.070 0.000 0.217 108 A C 2.044 179.642 177.584 0.023 0.000 1.181 108 A CA 1.453 53.479 52.037 -0.019 0.000 0.623 108 A CB -0.900 18.085 19.000 -0.025 0.000 0.818 108 A HN 0.617 nan 8.150 nan 0.000 0.443 109 Y N 0.234 120.483 120.300 -0.083 0.000 2.133 109 Y HA -0.184 4.324 4.550 -0.070 0.000 0.287 109 Y C 2.542 178.433 175.900 -0.013 0.000 1.134 109 Y CA 2.166 60.265 58.100 -0.002 0.000 1.133 109 Y CB -0.499 38.003 38.460 0.070 0.000 0.987 109 Y HN 0.303 nan 8.280 nan 0.000 0.502 110 R N 0.282 120.768 120.500 -0.024 0.000 2.094 110 R HA -0.258 4.040 4.340 -0.070 0.000 0.239 110 R C 2.201 178.348 176.300 -0.255 0.000 1.137 110 R CA 2.340 58.358 56.100 -0.136 0.000 0.943 110 R CB -0.396 29.892 30.300 -0.021 0.000 0.850 110 R HN 0.435 nan 8.270 nan 0.000 0.433 111 E N 0.045 120.153 120.200 -0.153 0.000 2.153 111 E HA -0.139 4.169 4.350 -0.070 0.000 0.194 111 E C 1.924 178.402 176.600 -0.202 0.000 0.988 111 E CA 0.908 57.223 56.400 -0.142 0.000 0.811 111 E CB 0.014 29.744 29.700 0.049 0.000 0.746 111 E HN 0.347 nan 8.360 nan 0.000 0.466 112 L N -0.347 120.760 121.223 -0.193 0.000 2.005 112 L HA -0.180 4.118 4.340 -0.070 0.000 0.207 112 L C 2.227 178.940 176.870 -0.261 0.000 1.072 112 L CA 0.870 55.600 54.840 -0.184 0.000 0.744 112 L CB -0.228 41.740 42.059 -0.152 0.000 0.895 112 L HN 0.117 nan 8.230 nan 0.000 0.433 113 V N 0.266 119.942 119.914 -0.397 0.000 2.332 113 V HA -0.316 3.762 4.120 -0.070 0.000 0.248 113 V C 2.346 178.257 176.094 -0.305 0.000 1.055 113 V CA 1.751 63.839 62.300 -0.353 0.000 1.038 113 V CB -0.384 31.184 31.823 -0.425 0.000 0.651 113 V HN 0.351 nan 8.190 nan 0.000 0.450 114 L N -1.321 119.629 121.223 -0.455 0.000 2.027 114 L HA -0.181 4.117 4.340 -0.070 0.000 0.206 114 L C 2.513 179.136 176.870 -0.412 0.000 1.074 114 L CA 1.666 56.140 54.840 -0.610 0.000 0.745 114 L CB -0.575 40.674 42.059 -1.351 0.000 0.898 114 L HN 0.248 nan 8.230 nan 0.000 0.433 115 M N -0.341 119.069 119.600 -0.316 0.000 2.337 115 M HA -0.225 4.213 4.480 -0.070 0.000 0.261 115 M C 1.873 178.195 176.300 0.037 0.000 1.067 115 M CA 1.759 57.095 55.300 0.060 0.000 1.074 115 M CB -0.190 32.471 32.600 0.102 0.000 1.395 115 M HN 0.135 nan 8.290 nan 0.000 0.431 116 K N -1.178 119.195 120.400 -0.044 0.000 2.334 116 K HA 0.061 4.339 4.320 -0.070 0.000 0.195 116 K C 1.622 178.218 176.600 -0.007 0.000 1.045 116 K CA 0.699 56.975 56.287 -0.018 0.000 1.004 116 K CB 0.338 32.814 32.500 -0.041 0.000 0.837 116 K HN 0.539 nan 8.250 nan 0.000 0.510 117 C N -1.522 117.764 119.300 -0.023 0.000 3.183 117 C HA 0.381 4.798 4.460 -0.070 0.000 0.285 117 C C 0.533 175.556 174.990 0.056 0.000 1.313 117 C CA -0.787 58.234 59.018 0.005 0.000 1.711 117 C CB -0.523 27.204 27.740 -0.022 0.000 2.135 117 C HN -0.141 nan 8.230 nan 0.000 0.651 118 V N 3.454 123.424 119.914 0.094 0.000 2.432 118 V HA 0.335 4.413 4.120 -0.070 0.000 0.275 118 V C -0.385 175.843 176.094 0.222 0.000 1.043 118 V CA 0.299 62.724 62.300 0.209 0.000 0.925 118 V CB 1.064 33.073 31.823 0.310 0.000 0.985 118 V HN 0.634 nan 8.190 nan 0.000 0.466 119 N N 4.079 122.942 118.700 0.272 0.000 2.682 119 N HA 0.422 5.120 4.740 -0.070 0.000 0.252 119 N C -1.251 174.272 175.510 0.021 0.000 1.081 119 N CA -0.405 52.728 53.050 0.138 0.000 0.844 119 N CB 0.471 39.017 38.487 0.100 0.000 1.167 119 N HN 0.913 nan 8.380 nan 0.000 0.523 120 H N 1.108 120.079 119.070 -0.165 0.000 3.086 120 H HA 0.120 4.633 4.556 -0.071 0.000 0.353 120 H C 0.364 175.586 175.328 -0.177 0.000 1.134 120 H CA -0.658 55.197 56.048 -0.321 0.000 1.248 120 H CB 1.231 30.555 29.762 -0.729 0.000 1.878 120 H HN 0.351 nan 8.280 nan 0.000 0.527 121 K N 2.308 122.364 120.400 -0.573 0.000 2.442 121 K HA -0.067 4.211 4.320 -0.070 0.000 0.198 121 K C -0.103 176.411 176.600 -0.142 0.000 1.044 121 K CA 1.756 57.868 56.287 -0.292 0.000 0.948 121 K CB -0.005 32.322 32.500 -0.288 0.000 0.762 121 K HN 0.531 nan 8.250 nan 0.000 0.472 122 N N 0.215 118.939 118.700 0.040 0.000 2.280 122 N HA 0.130 4.828 4.740 -0.070 0.000 0.192 122 N C -0.714 174.805 175.510 0.015 0.000 1.109 122 N CA -0.118 52.963 53.050 0.051 0.000 0.855 122 N CB 0.478 38.992 38.487 0.046 0.000 0.974 122 N HN 0.069 nan 8.380 nan 0.000 0.482 123 I N 1.858 122.462 120.570 0.055 0.000 2.474 123 I HA 0.292 4.420 4.170 -0.070 0.000 0.294 123 I C 0.351 176.467 176.117 -0.002 0.000 1.005 123 I CA -1.742 59.544 61.300 -0.023 0.000 1.113 123 I CB 1.146 39.161 38.000 0.025 0.000 1.289 123 I HN 0.018 nan 8.210 nan 0.000 0.436 124 I N 2.701 123.249 120.570 -0.037 0.000 2.815 124 I HA 0.175 4.303 4.170 -0.070 0.000 0.291 124 I C 0.198 176.363 176.117 0.080 0.000 1.209 124 I CA 0.800 62.109 61.300 0.014 0.000 1.431 124 I CB 0.456 38.463 38.000 0.012 0.000 1.351 124 I HN 0.427 nan 8.210 nan 0.000 0.585 125 S N 5.953 121.692 115.700 0.064 0.000 2.503 125 S HA 0.607 5.035 4.470 -0.070 0.000 0.301 125 S C -0.580 174.059 174.600 0.065 0.000 1.087 125 S CA -0.614 57.631 58.200 0.076 0.000 1.042 125 S CB 1.571 64.803 63.200 0.053 0.000 1.043 125 S HN 0.539 nan 8.310 nan 0.000 0.489 126 L N 3.189 124.454 121.223 0.069 0.000 2.305 126 L HA 0.406 4.704 4.340 -0.070 0.000 0.281 126 L C 0.637 177.546 176.870 0.065 0.000 1.085 126 L CA 0.261 55.139 54.840 0.063 0.000 0.813 126 L CB 0.596 42.690 42.059 0.058 0.000 1.157 126 L HN 0.745 nan 8.230 nan 0.000 0.436 127 L N 3.071 124.339 121.223 0.074 0.000 2.416 127 L HA 0.229 4.526 4.340 -0.070 0.000 0.216 127 L C 0.191 177.133 176.870 0.120 0.000 1.098 127 L CA 0.241 55.134 54.840 0.088 0.000 0.840 127 L CB -0.052 42.063 42.059 0.094 0.000 0.981 127 L HN 0.653 nan 8.230 nan 0.000 0.462 128 N N -1.151 117.634 118.700 0.142 0.000 2.815 128 N HA 0.355 5.053 4.740 -0.070 0.000 0.253 128 N C -1.723 173.909 175.510 0.203 0.000 1.202 128 N CA -0.225 52.950 53.050 0.207 0.000 0.925 128 N CB 2.121 40.804 38.487 0.327 0.000 1.622 128 N HN -0.291 nan 8.380 nan 0.000 0.497 129 V N 2.770 122.816 119.914 0.220 0.000 2.709 129 V HA 0.804 4.882 4.120 -0.070 0.000 0.308 129 V C -0.900 175.374 176.094 0.299 0.000 1.062 129 V CA -0.672 61.720 62.300 0.152 0.000 0.901 129 V CB 1.210 33.079 31.823 0.077 0.000 1.003 129 V HN 0.610 nan 8.190 nan 0.000 0.425 130 F N 0.594 120.673 119.950 0.214 0.000 2.713 130 F HA 0.850 5.335 4.527 -0.070 0.000 0.311 130 F C -0.726 175.259 175.800 0.309 0.000 1.141 130 F CA -0.787 57.362 58.000 0.248 0.000 0.939 130 F CB 1.932 41.122 39.000 0.317 0.000 1.325 130 F HN 0.438 nan 8.300 nan 0.000 0.453 131 T N 1.027 115.876 114.554 0.492 0.000 2.876 131 T HA 0.554 4.862 4.350 -0.070 0.000 0.289 131 T C -2.335 172.533 174.700 0.281 0.000 1.014 131 T CA -2.048 60.315 62.100 0.438 0.000 0.986 131 T CB 1.884 71.058 68.868 0.509 0.000 1.021 131 T HN 0.493 nan 8.240 nan 0.000 0.458 132 P HA 0.058 nan 4.420 nan 0.000 0.220 132 P C -0.029 177.111 177.300 -0.266 0.000 1.152 132 P CA 0.606 63.216 63.100 -0.816 0.000 0.812 132 P CB 0.129 31.399 31.700 -0.717 0.000 0.792 133 Q N 0.024 119.839 119.800 0.025 0.000 2.392 133 Q HA 0.060 4.358 4.340 -0.070 0.000 0.262 133 Q C 1.228 177.345 176.000 0.195 0.000 1.003 133 Q CA 0.597 56.473 55.803 0.121 0.000 0.888 133 Q CB 0.352 29.212 28.738 0.203 0.000 1.260 133 Q HN -0.080 nan 8.270 nan 0.000 0.435 134 K N 0.085 120.577 120.400 0.153 0.000 2.352 134 K HA 0.124 4.402 4.320 -0.070 0.000 0.194 134 K C 0.284 176.993 176.600 0.182 0.000 1.038 134 K CA 0.495 56.881 56.287 0.165 0.000 1.023 134 K CB 0.432 33.001 32.500 0.114 0.000 0.840 134 K HN 0.861 nan 8.250 nan 0.000 0.519 135 T N -2.810 111.811 114.554 0.112 0.000 2.841 135 T HA 0.305 4.613 4.350 -0.070 0.000 0.296 135 T C 0.755 175.246 174.700 -0.349 0.000 1.166 135 T CA -0.862 61.222 62.100 -0.027 0.000 1.007 135 T CB 1.275 70.124 68.868 -0.033 0.000 1.253 135 T HN -0.111 nan 8.240 nan 0.000 0.511 136 L N 0.586 121.415 121.223 -0.657 0.000 2.131 136 L HA 0.108 4.406 4.340 -0.070 0.000 0.210 136 L C 2.209 178.873 176.870 -0.344 0.000 1.092 136 L CA 1.967 56.281 54.840 -0.876 0.000 0.759 136 L CB -0.883 40.776 42.059 -0.666 0.000 0.903 136 L HN 0.787 nan 8.230 nan 0.000 0.435 137 E N 0.151 120.229 120.200 -0.204 0.000 2.107 137 E HA -0.150 4.157 4.350 -0.070 0.000 0.191 137 E C 2.055 178.619 176.600 -0.060 0.000 0.982 137 E CA 1.459 57.793 56.400 -0.111 0.000 0.809 137 E CB -0.115 29.541 29.700 -0.075 0.000 0.756 137 E HN 0.643 nan 8.360 nan 0.000 0.459 138 E N -0.337 119.843 120.200 -0.035 0.000 2.435 138 E HA -0.021 4.287 4.350 -0.070 0.000 0.195 138 E C -0.072 176.564 176.600 0.061 0.000 1.029 138 E CA -0.356 56.053 56.400 0.014 0.000 0.865 138 E CB -0.048 29.670 29.700 0.029 0.000 0.833 138 E HN 0.123 nan 8.360 nan 0.000 0.510 139 F N 2.230 122.106 119.950 -0.123 0.000 2.593 139 F HA -0.108 4.377 4.527 -0.070 0.000 0.393 139 F C 1.067 176.925 175.800 0.098 0.000 1.037 139 F CA 0.711 58.681 58.000 -0.050 0.000 1.195 139 F CB 0.581 39.436 39.000 -0.241 0.000 1.034 139 F HN -0.159 nan 8.300 nan 0.000 0.552 140 Q N 2.264 121.837 119.800 -0.378 0.000 2.570 140 Q HA 0.187 4.485 4.340 -0.070 0.000 0.222 140 Q C -0.850 174.868 176.000 -0.470 0.000 0.769 140 Q CA -0.055 55.572 55.803 -0.293 0.000 0.934 140 Q CB 0.541 29.206 28.738 -0.122 0.000 1.309 140 Q HN 0.642 nan 8.270 nan 0.000 0.565 141 D N 0.031 120.217 120.400 -0.356 0.000 2.419 141 D HA 0.467 5.065 4.640 -0.070 0.000 0.234 141 D C -1.183 174.994 176.300 -0.205 0.000 1.014 141 D CA -0.439 53.344 54.000 -0.361 0.000 0.919 141 D CB 2.518 43.086 40.800 -0.387 0.000 1.366 141 D HN 0.015 nan 8.370 nan 0.000 0.490 142 V N 1.457 121.166 119.914 -0.342 0.000 2.656 142 V HA 0.342 4.420 4.120 -0.070 0.000 0.307 142 V C -1.237 174.515 176.094 -0.570 0.000 1.051 142 V CA -0.724 61.450 62.300 -0.210 0.000 0.893 142 V CB 1.441 33.242 31.823 -0.037 0.000 0.999 142 V HN 0.409 nan 8.190 nan 0.000 0.426 143 Y N 4.495 124.498 120.300 -0.496 0.000 2.341 143 Y HA 0.665 5.173 4.550 -0.070 0.000 0.338 143 Y C -0.058 175.549 175.900 -0.488 0.000 0.965 143 Y CA -0.657 57.061 58.100 -0.636 0.000 1.108 143 Y CB 1.631 39.349 38.460 -1.236 0.000 1.180 143 Y HN 0.406 nan 8.280 nan 0.000 0.458 144 L N 4.512 125.649 121.223 -0.143 0.000 2.307 144 L HA 0.732 5.030 4.340 -0.070 0.000 0.284 144 L C -0.835 176.023 176.870 -0.019 0.000 1.023 144 L CA -1.133 53.670 54.840 -0.061 0.000 0.810 144 L CB 1.400 43.438 42.059 -0.036 0.000 1.231 144 L HN 0.288 nan 8.230 nan 0.000 0.423 145 V N 4.277 124.199 119.914 0.013 0.000 2.448 145 V HA 0.594 4.672 4.120 -0.070 0.000 0.295 145 V C 0.015 176.127 176.094 0.029 0.000 1.025 145 V CA -0.481 61.818 62.300 -0.001 0.000 0.859 145 V CB 1.639 33.459 31.823 -0.004 0.000 0.988 145 V HN 0.885 nan 8.190 nan 0.000 0.431 146 M N 1.678 121.289 119.600 0.017 0.000 2.667 146 M HA 0.749 5.187 4.480 -0.070 0.000 0.286 146 M C -0.760 175.556 176.300 0.026 0.000 1.270 146 M CA -0.848 54.470 55.300 0.030 0.000 0.826 146 M CB 2.050 34.667 32.600 0.028 0.000 1.743 146 M HN 0.378 nan 8.290 nan 0.000 0.460 147 E N 1.483 121.699 120.200 0.028 0.000 2.437 147 E HA 0.160 4.468 4.350 -0.070 0.000 0.263 147 E C -1.125 175.486 176.600 0.018 0.000 1.030 147 E CA -0.086 56.329 56.400 0.025 0.000 0.934 147 E CB 0.859 30.571 29.700 0.019 0.000 0.943 147 E HN 0.587 nan 8.360 nan 0.000 0.444 148 L N 3.389 124.626 121.223 0.023 0.000 2.289 148 L HA 0.216 4.514 4.340 -0.070 0.000 0.285 148 L C -0.012 176.866 176.870 0.014 0.000 1.049 148 L CA -0.088 54.764 54.840 0.019 0.000 0.804 148 L CB 0.731 42.808 42.059 0.030 0.000 1.195 148 L HN 0.442 nan 8.230 nan 0.000 0.428 149 M N 2.313 121.916 119.600 0.005 0.000 2.492 149 M HA 0.381 4.818 4.480 -0.070 0.000 0.238 149 M C -0.075 176.226 176.300 0.002 0.000 0.928 149 M CA -0.473 54.827 55.300 0.001 0.000 1.392 149 M CB 0.276 32.870 32.600 -0.010 0.000 1.317 149 M HN 0.469 nan 8.290 nan 0.000 0.739 150 D N -0.559 119.839 120.400 -0.002 0.000 2.479 150 D HA 0.489 5.087 4.640 -0.070 0.000 0.221 150 D C -0.197 176.101 176.300 -0.004 0.000 1.104 150 D CA 0.393 54.393 54.000 -0.000 0.000 0.849 150 D CB 1.468 42.270 40.800 0.002 0.000 1.072 150 D HN 0.530 nan 8.370 nan 0.000 0.502 151 A N 0.416 123.230 122.820 -0.009 0.000 2.597 151 A HA 0.398 4.676 4.320 -0.070 0.000 0.292 151 A C -0.975 176.599 177.584 -0.018 0.000 1.057 151 A CA -0.835 51.196 52.037 -0.011 0.000 0.674 151 A CB 0.981 19.977 19.000 -0.007 0.000 1.278 151 A HN -0.139 nan 8.150 nan 0.000 0.416 152 N N 0.256 118.945 118.700 -0.018 0.000 2.347 152 N HA 0.268 4.966 4.740 -0.070 0.000 0.253 152 N C 1.034 176.527 175.510 -0.030 0.000 1.274 152 N CA -0.524 52.510 53.050 -0.027 0.000 0.941 152 N CB 0.690 39.164 38.487 -0.022 0.000 1.200 152 N HN 0.604 nan 8.380 nan 0.000 0.514 153 L N 0.397 121.593 121.223 -0.045 0.000 2.156 153 L HA -0.106 4.192 4.340 -0.070 0.000 0.208 153 L C 1.933 178.790 176.870 -0.021 0.000 1.095 153 L CA 0.821 55.635 54.840 -0.044 0.000 0.770 153 L CB -0.118 41.895 42.059 -0.077 0.000 0.914 153 L HN 0.595 nan 8.230 nan 0.000 0.439 154 C N -0.317 118.974 119.300 -0.015 0.000 2.396 154 C HA -0.238 4.180 4.460 -0.070 0.000 0.277 154 C C 2.645 177.647 174.990 0.019 0.000 1.231 154 C CA 0.834 59.861 59.018 0.014 0.000 1.775 154 C CB -1.121 26.632 27.740 0.021 0.000 2.036 154 C HN 0.576 nan 8.230 nan 0.000 0.484 155 Q N 0.020 119.824 119.800 0.008 0.000 2.137 155 Q HA -0.074 4.224 4.340 -0.070 0.000 0.198 155 Q C 2.379 178.387 176.000 0.013 0.000 0.960 155 Q CA 1.129 56.937 55.803 0.008 0.000 0.847 155 Q CB -0.182 28.557 28.738 0.001 0.000 0.915 155 Q HN 0.593 nan 8.270 nan 0.000 0.448 156 V N 1.019 120.940 119.914 0.011 0.000 2.407 156 V HA -0.249 3.829 4.120 -0.070 0.000 0.248 156 V C 2.071 178.191 176.094 0.044 0.000 1.055 156 V CA 1.462 63.773 62.300 0.019 0.000 1.049 156 V CB -0.375 31.451 31.823 0.006 0.000 0.662 156 V HN 0.362 nan 8.190 nan 0.000 0.455 157 I N -0.311 120.288 120.570 0.049 0.000 2.286 157 I HA -0.274 3.853 4.170 -0.070 0.000 0.248 157 I C 2.403 178.625 176.117 0.175 0.000 1.115 157 I CA 1.387 62.739 61.300 0.086 0.000 1.392 157 I CB -0.140 37.901 38.000 0.067 0.000 1.065 157 I HN 0.372 nan 8.210 nan 0.000 0.418 158 Q N 0.047 119.903 119.800 0.094 0.000 2.515 158 Q HA 0.039 4.337 4.340 -0.070 0.000 0.212 158 Q C 0.121 176.098 176.000 -0.039 0.000 0.970 158 Q CA 0.443 56.259 55.803 0.021 0.000 0.941 158 Q CB 0.048 28.779 28.738 -0.012 0.000 0.998 158 Q HN 0.499 nan 8.270 nan 0.000 0.518 159 M N 0.197 119.829 119.600 0.054 0.000 2.478 159 M HA 0.217 4.655 4.480 -0.070 0.000 0.327 159 M C -0.147 176.222 176.300 0.114 0.000 1.187 159 M CA -0.540 54.778 55.300 0.031 0.000 1.022 159 M CB 1.395 34.014 32.600 0.031 0.000 1.629 159 M HN -0.075 nan 8.290 nan 0.000 0.461 160 E N 2.363 122.595 120.200 0.053 0.000 2.180 160 E HA 0.371 4.679 4.350 -0.070 0.000 0.283 160 E C -1.743 174.892 176.600 0.058 0.000 1.061 160 E CA -0.199 56.257 56.400 0.093 0.000 0.861 160 E CB 0.582 30.308 29.700 0.044 0.000 1.056 160 E HN 0.524 nan 8.360 nan 0.000 0.407 161 L N 5.343 126.596 121.223 0.050 0.000 2.329 161 L HA 0.280 4.578 4.340 -0.070 0.000 0.279 161 L C 0.428 177.301 176.870 0.005 0.000 1.014 161 L CA -1.033 53.828 54.840 0.034 0.000 0.814 161 L CB 1.485 43.570 42.059 0.043 0.000 1.257 161 L HN 0.699 nan 8.230 nan 0.000 0.424 162 D N 0.862 121.282 120.400 0.034 0.000 2.352 162 D HA -0.086 4.512 4.640 -0.070 0.000 0.238 162 D C 0.467 176.808 176.300 0.069 0.000 1.286 162 D CA -0.250 53.776 54.000 0.043 0.000 0.923 162 D CB 0.878 41.739 40.800 0.102 0.000 1.146 162 D HN 0.531 nan 8.370 nan 0.000 0.471 163 H N -0.264 118.941 119.070 0.226 0.000 2.462 163 H HA -0.043 4.476 4.556 -0.061 0.000 0.292 163 H C 1.495 176.947 175.328 0.207 0.000 1.049 163 H CA 0.982 57.187 56.048 0.262 0.000 1.334 163 H CB 0.284 30.213 29.762 0.278 0.000 1.404 163 H HN 0.483 nan 8.280 nan 0.000 0.544 164 E N 0.448 120.858 120.200 0.350 0.000 2.106 164 E HA -0.051 4.256 4.350 -0.070 0.000 0.192 164 E C 2.346 179.170 176.600 0.373 0.000 0.984 164 E CA 0.628 57.279 56.400 0.417 0.000 0.806 164 E CB 0.069 29.977 29.700 0.346 0.000 0.750 164 E HN 0.334 nan 8.360 nan 0.000 0.458 165 R N -0.485 120.146 120.500 0.218 0.000 2.080 165 R HA 0.115 4.413 4.340 -0.070 0.000 0.222 165 R C 2.381 178.761 176.300 0.132 0.000 1.107 165 R CA 1.077 57.258 56.100 0.136 0.000 0.980 165 R CB -0.264 30.091 30.300 0.092 0.000 0.879 165 R HN 0.187 nan 8.270 nan 0.000 0.439 166 M N 1.135 120.832 119.600 0.161 0.000 2.082 166 M HA -0.205 4.233 4.480 -0.070 0.000 0.258 166 M C 2.077 178.498 176.300 0.203 0.000 1.069 166 M CA 2.357 57.764 55.300 0.178 0.000 1.102 166 M CB -0.053 32.695 32.600 0.246 0.000 1.336 166 M HN 0.120 nan 8.290 nan 0.000 0.404 167 S N -1.039 114.782 115.700 0.202 0.000 2.428 167 S HA -0.168 4.260 4.470 -0.070 0.000 0.230 167 S C 1.863 176.580 174.600 0.195 0.000 1.014 167 S CA 0.846 59.130 58.200 0.141 0.000 0.957 167 S CB -1.062 62.008 63.200 -0.217 0.000 0.784 167 S HN 0.695 nan 8.310 nan 0.000 0.499 168 Y N 2.469 122.662 120.300 -0.178 0.000 2.220 168 Y HA 0.134 4.640 4.550 -0.073 0.000 0.291 168 Y C 1.925 177.666 175.900 -0.264 0.000 1.129 168 Y CA 0.674 58.331 58.100 -0.739 0.000 1.161 168 Y CB -0.569 37.211 38.460 -1.133 0.000 0.997 168 Y HN 0.189 nan 8.280 nan 0.000 0.522 169 L N -0.977 120.132 121.223 -0.191 0.000 1.970 169 L HA -0.291 4.007 4.340 -0.070 0.000 0.212 169 L C 2.349 179.121 176.870 -0.163 0.000 1.071 169 L CA 1.086 55.809 54.840 -0.195 0.000 0.751 169 L CB -0.846 41.172 42.059 -0.068 0.000 0.889 169 L HN 0.231 nan 8.230 nan 0.000 0.432 170 L N -1.077 120.126 121.223 -0.034 0.000 2.083 170 L HA -0.259 4.039 4.340 -0.070 0.000 0.209 170 L C 2.491 179.371 176.870 0.016 0.000 1.083 170 L CA 1.778 56.626 54.840 0.013 0.000 0.752 170 L CB -1.468 40.663 42.059 0.119 0.000 0.899 170 L HN 0.303 nan 8.230 nan 0.000 0.433 171 Y N 1.106 121.361 120.300 -0.076 0.000 2.151 171 Y HA -0.308 4.201 4.550 -0.068 0.000 0.284 171 Y C 2.695 178.501 175.900 -0.157 0.000 1.166 171 Y CA 1.979 60.049 58.100 -0.050 0.000 1.163 171 Y CB -0.224 38.233 38.460 -0.006 0.000 0.974 171 Y HN 0.302 nan 8.280 nan 0.000 0.511 172 Q N -0.559 118.970 119.800 -0.452 0.000 2.049 172 Q HA -0.166 4.132 4.340 -0.070 0.000 0.198 172 Q C 2.378 178.172 176.000 -0.344 0.000 0.971 172 Q CA 1.847 57.341 55.803 -0.515 0.000 0.833 172 Q CB -0.211 28.217 28.738 -0.516 0.000 0.896 172 Q HN 0.540 nan 8.270 nan 0.000 0.434 173 M N 0.447 119.893 119.600 -0.256 0.000 2.089 173 M HA -0.263 4.175 4.480 -0.070 0.000 0.257 173 M C 2.169 178.344 176.300 -0.207 0.000 1.071 173 M CA 1.659 56.837 55.300 -0.203 0.000 1.096 173 M CB -0.600 31.909 32.600 -0.152 0.000 1.330 173 M HN 0.222 nan 8.290 nan 0.000 0.403 174 L N -0.917 120.191 121.223 -0.193 0.000 2.093 174 L HA -0.201 4.097 4.340 -0.070 0.000 0.208 174 L C 2.657 179.388 176.870 -0.231 0.000 1.085 174 L CA 0.846 55.590 54.840 -0.160 0.000 0.755 174 L CB -0.688 41.334 42.059 -0.062 0.000 0.904 174 L HN 0.448 nan 8.230 nan 0.000 0.435 175 C N 0.030 119.120 119.300 -0.350 0.000 2.429 175 C HA -0.105 4.313 4.460 -0.070 0.000 0.277 175 C C 2.901 177.665 174.990 -0.377 0.000 1.262 175 C CA 0.947 59.757 59.018 -0.346 0.000 1.733 175 C CB -1.493 26.013 27.740 -0.389 0.000 2.010 175 C HN 0.707 nan 8.230 nan 0.000 0.483 176 G N 0.431 109.035 108.800 -0.327 0.000 2.434 176 G HA2 -0.146 3.772 3.960 -0.070 0.000 0.214 176 G HA3 -0.146 3.772 3.960 -0.070 0.000 0.214 176 G C 1.348 176.073 174.900 -0.291 0.000 1.202 176 G CA 0.817 45.720 45.100 -0.328 0.000 0.788 176 G HN 0.401 nan 8.290 nan 0.000 0.539 177 I N 1.185 121.585 120.570 -0.283 0.000 2.248 177 I HA -0.166 3.962 4.170 -0.070 0.000 0.248 177 I C 2.534 178.306 176.117 -0.575 0.000 1.107 177 I CA 1.651 62.722 61.300 -0.383 0.000 1.373 177 I CB -0.149 37.666 38.000 -0.309 0.000 1.055 177 I HN 0.170 nan 8.210 nan 0.000 0.418 178 K N -0.370 119.815 120.400 -0.358 0.000 2.097 178 K HA -0.228 4.050 4.320 -0.070 0.000 0.205 178 K C 2.237 178.752 176.600 -0.142 0.000 1.050 178 K CA 1.491 57.642 56.287 -0.228 0.000 0.938 178 K CB -0.295 32.142 32.500 -0.106 0.000 0.718 178 K HN 0.373 nan 8.250 nan 0.000 0.442 179 H N -0.185 118.702 119.070 -0.307 0.000 2.293 179 H HA -0.055 4.458 4.556 -0.071 0.000 0.300 179 H C 1.499 176.768 175.328 -0.098 0.000 1.082 179 H CA 1.970 57.876 56.048 -0.238 0.000 1.308 179 H CB -0.320 29.169 29.762 -0.456 0.000 1.375 179 H HN 0.085 nan 8.280 nan 0.000 0.495 180 L N 0.568 121.748 121.223 -0.073 0.000 2.010 180 L HA -0.304 3.994 4.340 -0.070 0.000 0.219 180 L C 2.357 179.282 176.870 0.091 0.000 1.077 180 L CA 2.321 57.171 54.840 0.016 0.000 0.773 180 L CB -1.461 40.632 42.059 0.057 0.000 0.892 180 L HN 0.568 nan 8.230 nan 0.000 0.436 181 H N -1.572 117.502 119.070 0.007 0.000 2.389 181 H HA -0.101 4.413 4.556 -0.071 0.000 0.299 181 H C 2.277 177.602 175.328 -0.005 0.000 1.081 181 H CA 1.008 57.071 56.048 0.025 0.000 1.345 181 H CB 0.039 29.827 29.762 0.043 0.000 1.393 181 H HN 0.477 nan 8.280 nan 0.000 0.520 182 S N 0.706 116.454 115.700 0.080 0.000 2.442 182 S HA -0.086 4.342 4.470 -0.070 0.000 0.236 182 S C 2.014 176.593 174.600 -0.034 0.000 1.007 182 S CA 0.761 58.965 58.200 0.007 0.000 0.965 182 S CB -0.030 63.143 63.200 -0.045 0.000 0.773 182 S HN 0.438 nan 8.310 nan 0.000 0.504 183 A N 0.326 123.112 122.820 -0.057 0.000 2.345 183 A HA 0.636 4.914 4.320 -0.070 0.000 0.225 183 A C 1.635 179.226 177.584 0.011 0.000 1.243 183 A CA 0.324 52.330 52.037 -0.051 0.000 0.875 183 A CB -0.849 18.094 19.000 -0.096 0.000 0.929 183 A HN 1.432 nan 8.150 nan 0.000 0.502 184 G N -0.616 108.211 108.800 0.045 0.000 2.179 184 G HA2 -0.227 3.691 3.960 -0.070 0.000 0.260 184 G HA3 -0.227 3.691 3.960 -0.070 0.000 0.260 184 G C 0.077 175.033 174.900 0.093 0.000 0.977 184 G CA 0.317 45.451 45.100 0.057 0.000 0.641 184 G HN 0.504 nan 8.290 nan 0.000 0.533 185 I N 1.869 122.519 120.570 0.133 0.000 2.291 185 I HA 0.387 4.515 4.170 -0.070 0.000 0.290 185 I C 0.544 176.833 176.117 0.287 0.000 1.050 185 I CA -0.630 60.776 61.300 0.178 0.000 1.245 185 I CB 0.834 38.946 38.000 0.188 0.000 1.405 185 I HN 0.009 nan 8.210 nan 0.000 0.478 186 I N 5.699 126.410 120.570 0.234 0.000 2.304 186 I HA 0.107 4.235 4.170 -0.070 0.000 0.291 186 I C 1.423 177.675 176.117 0.224 0.000 1.018 186 I CA -0.411 61.041 61.300 0.253 0.000 1.260 186 I CB 0.930 39.047 38.000 0.194 0.000 1.390 186 I HN 0.665 nan 8.210 nan 0.000 0.475 187 H N 7.255 126.435 119.070 0.182 0.000 2.276 187 H HA -0.054 4.461 4.556 -0.069 0.000 0.301 187 H C 1.264 176.613 175.328 0.035 0.000 1.073 187 H CA 1.946 58.055 56.048 0.101 0.000 1.311 187 H CB 0.381 30.185 29.762 0.071 0.000 1.379 187 H HN 0.635 nan 8.280 nan 0.000 0.494 188 R N -0.872 119.790 120.500 0.271 0.000 3.840 188 R HA -0.173 4.124 4.340 -0.070 0.000 0.464 188 R C -0.432 175.987 176.300 0.197 0.000 0.986 188 R CA 1.218 57.380 56.100 0.103 0.000 1.305 188 R CB -1.252 28.964 30.300 -0.140 0.000 1.950 188 R HN 0.375 nan 8.270 nan 0.000 0.526 189 D N -0.214 120.443 120.400 0.427 0.000 2.822 189 D HA 0.192 4.790 4.640 -0.070 0.000 0.327 189 D C -0.544 175.861 176.300 0.175 0.000 1.577 189 D CA -0.222 53.956 54.000 0.298 0.000 0.785 189 D CB 0.406 41.343 40.800 0.229 0.000 1.199 189 D HN 0.105 nan 8.370 nan 0.000 0.443 190 L N 1.961 123.082 121.223 -0.170 0.000 2.559 190 L HA 0.054 4.352 4.340 -0.070 0.000 0.274 190 L C 0.653 177.400 176.870 -0.205 0.000 1.205 190 L CA 0.920 55.521 54.840 -0.399 0.000 0.907 190 L CB 0.202 42.043 42.059 -0.364 0.000 1.153 190 L HN 0.139 nan 8.230 nan 0.000 0.490 191 K N 3.196 123.425 120.400 -0.285 0.000 2.533 191 K HA 0.487 4.765 4.320 -0.070 0.000 0.272 191 K C -2.674 173.664 176.600 -0.437 0.000 0.985 191 K CA -1.737 54.230 56.287 -0.533 0.000 0.876 191 K CB 1.568 33.841 32.500 -0.378 0.000 1.452 191 K HN -0.041 nan 8.250 nan 0.000 0.439 192 P HA -0.150 nan 4.420 nan 0.000 0.222 192 P C 1.048 178.253 177.300 -0.158 0.000 1.147 192 P CA 1.247 64.184 63.100 -0.271 0.000 0.790 192 P CB 0.120 31.700 31.700 -0.200 0.000 0.780 193 S N -1.861 113.757 115.700 -0.136 0.000 2.461 193 S HA 0.019 4.447 4.470 -0.070 0.000 0.228 193 S C 1.409 175.970 174.600 -0.065 0.000 1.005 193 S CA 0.480 58.638 58.200 -0.069 0.000 0.942 193 S CB -0.839 62.339 63.200 -0.037 0.000 0.776 193 S HN 0.048 nan 8.310 nan 0.000 0.514 194 N N 1.261 119.910 118.700 -0.085 0.000 2.295 194 N HA 0.409 5.107 4.740 -0.070 0.000 0.221 194 N C -0.751 174.701 175.510 -0.097 0.000 1.129 194 N CA 0.101 53.109 53.050 -0.071 0.000 0.836 194 N CB 0.341 38.803 38.487 -0.042 0.000 1.040 194 N HN 0.513 nan 8.380 nan 0.000 0.494 195 I N 0.637 121.143 120.570 -0.107 0.000 2.498 195 I HA 0.339 4.467 4.170 -0.070 0.000 0.290 195 I C -0.236 175.831 176.117 -0.084 0.000 1.032 195 I CA -1.195 60.039 61.300 -0.111 0.000 1.073 195 I CB 2.210 40.126 38.000 -0.140 0.000 1.251 195 I HN -0.262 nan 8.210 nan 0.000 0.426 196 V N 4.407 124.276 119.914 -0.076 0.000 2.864 196 V HA 0.888 4.966 4.120 -0.070 0.000 0.314 196 V C -0.470 175.591 176.094 -0.055 0.000 1.073 196 V CA -0.751 61.516 62.300 -0.056 0.000 0.956 196 V CB 1.880 33.678 31.823 -0.041 0.000 1.023 196 V HN 0.575 nan 8.190 nan 0.000 0.435 197 V N 0.065 119.955 119.914 -0.040 0.000 2.962 197 V HA 0.724 4.802 4.120 -0.070 0.000 0.313 197 V C -0.574 175.509 176.094 -0.019 0.000 1.099 197 V CA -0.810 61.469 62.300 -0.035 0.000 0.971 197 V CB 1.855 33.659 31.823 -0.033 0.000 1.028 197 V HN 1.173 nan 8.190 nan 0.000 0.430 198 K N 1.677 122.070 120.400 -0.012 0.000 2.123 198 K HA 0.526 4.803 4.320 -0.070 0.000 0.248 198 K C 1.168 177.770 176.600 0.004 0.000 0.969 198 K CA -0.192 56.094 56.287 -0.002 0.000 0.882 198 K CB 1.967 34.468 32.500 0.002 0.000 1.080 198 K HN 0.848 nan 8.250 nan 0.000 0.441 199 S N 1.267 116.970 115.700 0.006 0.000 2.392 199 S HA -0.186 4.242 4.470 -0.070 0.000 0.232 199 S C 0.807 175.412 174.600 0.009 0.000 1.041 199 S CA 2.036 60.240 58.200 0.007 0.000 1.026 199 S CB -0.309 62.894 63.200 0.006 0.000 0.845 199 S HN 0.760 nan 8.310 nan 0.000 0.465 200 D N -0.779 119.627 120.400 0.010 0.000 2.323 200 D HA 0.132 4.730 4.640 -0.070 0.000 0.239 200 D C 0.712 177.027 176.300 0.025 0.000 1.129 200 D CA 0.030 54.034 54.000 0.007 0.000 0.865 200 D CB -0.758 40.044 40.800 0.004 0.000 0.913 200 D HN 0.305 nan 8.370 nan 0.000 0.517 201 C N -0.392 118.931 119.300 0.037 0.000 5.319 201 C HA -0.201 4.217 4.460 -0.070 0.000 0.239 201 C C 0.945 175.993 174.990 0.097 0.000 1.472 201 C CA 1.060 60.122 59.018 0.074 0.000 1.403 201 C CB -2.608 25.195 27.740 0.106 0.000 2.126 201 C HN 0.709 nan 8.230 nan 0.000 0.613 202 T N -0.436 114.168 114.554 0.084 0.000 2.900 202 T HA 0.446 4.754 4.350 -0.070 0.000 0.307 202 T C -0.481 174.188 174.700 -0.051 0.000 1.065 202 T CA 0.193 62.312 62.100 0.031 0.000 1.105 202 T CB 1.742 70.632 68.868 0.036 0.000 0.979 202 T HN 1.035 nan 8.240 nan 0.000 0.544 203 L N 0.711 121.867 121.223 -0.112 0.000 2.445 203 L HA 0.694 4.992 4.340 -0.070 0.000 0.262 203 L C -1.239 175.562 176.870 -0.115 0.000 0.974 203 L CA -0.922 53.845 54.840 -0.122 0.000 0.822 203 L CB 1.917 43.871 42.059 -0.175 0.000 1.339 203 L HN 0.771 nan 8.230 nan 0.000 0.409 204 K N 5.235 125.578 120.400 -0.096 0.000 2.422 204 K HA 0.538 4.816 4.320 -0.070 0.000 0.251 204 K C -1.309 175.225 176.600 -0.110 0.000 0.933 204 K CA -0.693 55.539 56.287 -0.091 0.000 0.798 204 K CB 2.812 35.273 32.500 -0.064 0.000 1.238 204 K HN 0.475 nan 8.250 nan 0.000 0.428 205 I N 3.570 124.060 120.570 -0.133 0.000 2.371 205 I HA 0.047 4.175 4.170 -0.070 0.000 0.290 205 I C 1.156 177.164 176.117 -0.183 0.000 1.028 205 I CA -0.176 61.025 61.300 -0.166 0.000 1.345 205 I CB 0.691 38.570 38.000 -0.201 0.000 1.407 205 I HN 0.503 nan 8.210 nan 0.000 0.501 206 L N 4.617 125.753 121.223 -0.144 0.000 2.446 206 L HA 0.092 4.390 4.340 -0.070 0.000 0.219 206 L C 0.399 177.187 176.870 -0.136 0.000 1.116 206 L CA 0.393 55.166 54.840 -0.111 0.000 0.844 206 L CB -0.365 41.660 42.059 -0.056 0.000 0.970 206 L HN 0.724 nan 8.230 nan 0.000 0.457 207 D N -2.175 118.108 120.400 -0.195 0.000 2.592 207 D HA 0.161 4.759 4.640 -0.070 0.000 0.263 207 D C -0.404 175.648 176.300 -0.414 0.000 1.132 207 D CA -0.597 53.313 54.000 -0.151 0.000 0.996 207 D CB 1.218 42.031 40.800 0.022 0.000 1.442 207 D HN -0.147 nan 8.370 nan 0.000 0.486 208 F N -0.160 119.704 119.950 -0.142 0.000 2.698 208 F HA 0.521 5.006 4.527 -0.070 0.000 0.304 208 F C 1.498 176.897 175.800 -0.667 0.000 1.108 208 F CA 0.438 58.263 58.000 -0.291 0.000 1.263 208 F CB 0.731 39.657 39.000 -0.123 0.000 1.013 208 F HN 0.825 nan 8.300 nan 0.000 0.532 209 G N 0.501 108.828 108.800 -0.788 0.000 2.632 209 G HA2 -0.225 3.693 3.960 -0.070 0.000 0.224 209 G HA3 -0.225 3.693 3.960 -0.070 0.000 0.224 209 G C -0.439 174.344 174.900 -0.195 0.000 1.341 209 G CA -0.997 43.681 45.100 -0.704 0.000 0.880 209 G HN -0.011 nan 8.290 nan 0.000 0.566 218 F N 2.511 122.435 119.950 -0.043 0.000 2.418 218 F HA 0.770 5.255 4.527 -0.070 0.000 0.341 218 F C 0.117 175.868 175.800 -0.082 0.000 1.120 218 F CA -0.091 57.876 58.000 -0.055 0.000 1.232 218 F CB 0.697 39.675 39.000 -0.037 0.000 1.175 218 F HN 0.782 nan 8.300 nan 0.000 0.569 219 M N 5.125 124.056 119.600 -1.115 0.000 2.745 219 M HA 0.392 4.830 4.480 -0.070 0.000 0.290 219 M C -0.708 174.772 176.300 -1.367 0.000 1.262 219 M CA -1.034 53.664 55.300 -1.003 0.000 0.795 219 M CB 2.353 34.611 32.600 -0.570 0.000 1.758 219 M HN 0.842 nan 8.290 nan 0.000 0.461 220 M N 0.952 120.146 119.600 -0.676 0.000 2.496 220 M HA 0.217 4.655 4.480 -0.070 0.000 0.330 220 M C -0.634 175.555 176.300 -0.186 0.000 1.133 220 M CA 0.135 55.215 55.300 -0.367 0.000 0.964 220 M CB 0.479 32.998 32.600 -0.135 0.000 1.401 220 M HN 0.753 nan 8.290 nan 0.000 0.520 226 T N 5.669 120.128 114.554 -0.157 0.000 2.792 226 T HA 0.281 4.589 4.350 -0.070 0.000 0.286 226 T C 0.854 175.430 174.700 -0.206 0.000 0.970 226 T CA 0.901 62.819 62.100 -0.303 0.000 1.187 226 T CB 0.166 68.944 68.868 -0.149 0.000 0.915 226 T HN 1.040 nan 8.240 nan 0.000 0.529 227 R N 1.308 121.625 120.500 -0.305 0.000 2.543 227 R HA 0.265 4.563 4.340 -0.070 0.000 0.323 227 R C 0.622 177.037 176.300 0.191 0.000 1.002 227 R CA -0.206 55.911 56.100 0.029 0.000 1.106 227 R CB -0.531 29.842 30.300 0.121 0.000 1.280 227 R HN 0.452 nan 8.270 nan 0.000 0.549 228 Y N -0.042 120.341 120.300 0.137 0.000 2.365 228 Y HA -0.169 4.339 4.550 -0.071 0.000 0.287 228 Y C 0.765 176.602 175.900 -0.105 0.000 1.162 228 Y CA 0.533 58.588 58.100 -0.074 0.000 1.260 228 Y CB -0.573 37.624 38.460 -0.438 0.000 0.976 228 Y HN 0.141 nan 8.280 nan 0.000 0.548 229 Y N -1.036 119.510 120.300 0.410 0.000 2.444 229 Y HA 0.241 4.748 4.550 -0.071 0.000 0.249 229 Y C 0.778 176.953 175.900 0.457 0.000 1.134 229 Y CA -0.851 57.481 58.100 0.386 0.000 1.261 229 Y CB 0.130 38.725 38.460 0.226 0.000 1.143 229 Y HN -0.221 nan 8.280 nan 0.000 0.523 230 R N 1.418 122.206 120.500 0.481 0.000 2.442 230 R HA 0.430 4.728 4.340 -0.070 0.000 0.291 230 R C 0.404 176.817 176.300 0.188 0.000 1.069 230 R CA -0.130 56.167 56.100 0.329 0.000 1.022 230 R CB 0.575 31.024 30.300 0.249 0.000 0.976 230 R HN 0.128 nan 8.270 nan 0.000 0.443 231 A N 5.048 127.866 122.820 -0.003 0.000 2.448 231 A HA 0.134 4.412 4.320 -0.070 0.000 0.239 231 A C -1.466 175.814 177.584 -0.507 0.000 1.080 231 A CA -1.138 50.562 52.037 -0.562 0.000 0.779 231 A CB -0.017 18.852 19.000 -0.217 0.000 1.026 231 A HN 0.521 nan 8.150 nan 0.000 0.499 232 P HA -0.173 nan 4.420 nan 0.000 0.219 232 P C 1.226 178.405 177.300 -0.200 0.000 1.146 232 P CA 1.555 64.467 63.100 -0.315 0.000 0.808 232 P CB 0.139 31.726 31.700 -0.188 0.000 0.779 233 E N -0.433 119.685 120.200 -0.137 0.000 2.285 233 E HA -0.060 4.248 4.350 -0.070 0.000 0.194 233 E C 1.678 178.227 176.600 -0.085 0.000 0.997 233 E CA 1.047 57.419 56.400 -0.048 0.000 0.845 233 E CB -1.114 28.620 29.700 0.056 0.000 0.782 233 E HN 0.111 nan 8.360 nan 0.000 0.491 234 V N 1.705 121.540 119.914 -0.133 0.000 2.346 234 V HA -0.168 3.910 4.120 -0.070 0.000 0.244 234 V C 2.605 178.531 176.094 -0.280 0.000 1.037 234 V CA 1.256 63.467 62.300 -0.149 0.000 1.029 234 V CB -0.473 31.286 31.823 -0.106 0.000 0.663 234 V HN 0.118 nan 8.190 nan 0.000 0.454 235 I N -0.028 120.290 120.570 -0.419 0.000 2.163 235 I HA -0.266 3.862 4.170 -0.070 0.000 0.243 235 I C 2.028 177.778 176.117 -0.611 0.000 1.085 235 I CA 1.807 62.622 61.300 -0.807 0.000 1.347 235 I CB -0.218 37.447 38.000 -0.557 0.000 1.044 235 I HN 0.239 nan 8.210 nan 0.000 0.408 236 L N 0.429 121.401 121.223 -0.419 0.000 2.591 236 L HA 0.215 4.513 4.340 -0.070 0.000 0.228 236 L C 1.041 177.773 176.870 -0.229 0.000 1.133 236 L CA 0.047 54.678 54.840 -0.347 0.000 0.880 236 L CB -0.631 41.199 42.059 -0.383 0.000 1.033 236 L HN 0.427 nan 8.230 nan 0.000 0.450 237 G N 2.482 111.164 108.800 -0.197 0.000 2.354 237 G HA2 -0.299 3.619 3.960 -0.070 0.000 0.278 237 G HA3 -0.299 3.619 3.960 -0.070 0.000 0.278 237 G C 0.452 175.306 174.900 -0.077 0.000 0.953 237 G CA 0.805 45.843 45.100 -0.104 0.000 1.346 237 G HN 0.592 nan 8.290 nan 0.000 0.467 238 M N 0.290 119.856 119.600 -0.057 0.000 2.511 238 M HA 0.544 4.981 4.480 -0.070 0.000 0.387 238 M C 0.658 176.943 176.300 -0.026 0.000 1.112 238 M CA 0.488 55.745 55.300 -0.072 0.000 0.921 238 M CB 0.720 33.230 32.600 -0.150 0.000 1.501 238 M HN 2.085 nan 8.290 nan 0.000 0.538 239 G N 2.235 111.067 108.800 0.054 0.000 2.999 239 G HA2 -0.168 3.750 3.960 -0.070 0.000 0.686 239 G HA3 -0.168 3.750 3.960 -0.070 0.000 0.686 239 G C -1.257 173.687 174.900 0.073 0.000 1.057 239 G CA -0.211 44.903 45.100 0.023 0.000 0.784 239 G HN 1.029 nan 8.290 nan 0.000 0.575 240 Y N -0.377 119.913 120.300 -0.018 0.000 2.615 240 Y HA 0.869 5.377 4.550 -0.071 0.000 0.341 240 Y C -0.031 175.864 175.900 -0.008 0.000 1.089 240 Y CA -0.966 57.131 58.100 -0.005 0.000 1.049 240 Y CB 1.263 39.725 38.460 0.003 0.000 1.296 240 Y HN 0.920 nan 8.280 nan 0.000 0.470 241 K N -0.783 119.682 120.400 0.109 0.000 2.082 241 K HA 0.497 4.775 4.320 -0.070 0.000 0.242 241 K C 0.307 176.963 176.600 0.092 0.000 1.070 241 K CA -0.622 55.676 56.287 0.018 0.000 0.892 241 K CB 0.789 33.282 32.500 -0.013 0.000 1.417 241 K HN 0.424 nan 8.250 nan 0.000 0.541 242 E N 1.149 121.319 120.200 -0.049 0.000 2.118 242 E HA -0.224 4.084 4.350 -0.070 0.000 0.195 242 E C 1.093 177.694 176.600 0.001 0.000 0.992 242 E CA 1.640 57.890 56.400 -0.249 0.000 0.804 242 E CB -0.803 28.696 29.700 -0.335 0.000 0.741 242 E HN 0.739 nan 8.360 nan 0.000 0.458 243 N N 1.497 120.261 118.700 0.107 0.000 2.515 243 N HA -0.073 4.625 4.740 -0.070 0.000 0.191 243 N C 1.516 177.153 175.510 0.212 0.000 1.182 243 N CA 0.444 53.600 53.050 0.177 0.000 0.879 243 N CB -0.242 38.341 38.487 0.160 0.000 0.984 243 N HN 0.072 nan 8.380 nan 0.000 0.453 244 V N 0.582 120.617 119.914 0.202 0.000 2.469 244 V HA -0.226 3.852 4.120 -0.070 0.000 0.251 244 V C 1.197 177.439 176.094 0.248 0.000 1.064 244 V CA 2.078 64.501 62.300 0.205 0.000 1.066 244 V CB -0.391 31.520 31.823 0.147 0.000 0.667 244 V HN 0.184 nan 8.190 nan 0.000 0.461 245 D N -0.273 120.275 120.400 0.248 0.000 2.224 245 D HA -0.045 4.553 4.640 -0.070 0.000 0.205 245 D C 2.100 178.528 176.300 0.214 0.000 0.965 245 D CA 0.896 55.038 54.000 0.237 0.000 0.852 245 D CB -0.006 40.960 40.800 0.277 0.000 0.947 245 D HN 0.398 nan 8.370 nan 0.000 0.494 246 I N 0.593 121.301 120.570 0.230 0.000 2.226 246 I HA -0.221 3.907 4.170 -0.070 0.000 0.245 246 I C 2.383 178.622 176.117 0.204 0.000 1.100 246 I CA 0.706 62.115 61.300 0.181 0.000 1.374 246 I CB -0.926 37.181 38.000 0.178 0.000 1.057 246 I HN 0.281 nan 8.210 nan 0.000 0.413 247 W N 2.224 123.598 121.300 0.123 0.000 2.317 247 W HA -0.283 4.335 4.660 -0.069 0.000 0.318 247 W C 2.527 179.149 176.519 0.172 0.000 1.227 247 W CA 2.161 59.594 57.345 0.147 0.000 1.269 247 W CB -0.384 29.164 29.460 0.147 0.000 1.155 247 W HN 0.105 nan 8.180 nan 0.000 0.484 248 S N 0.771 116.665 115.700 0.323 0.000 2.368 248 S HA -0.179 4.249 4.470 -0.070 0.000 0.225 248 S C 1.835 176.501 174.600 0.110 0.000 1.030 248 S CA 1.643 59.997 58.200 0.258 0.000 0.999 248 S CB -0.818 62.531 63.200 0.250 0.000 0.844 248 S HN 0.152 nan 8.310 nan 0.000 0.459 249 V N 1.904 121.849 119.914 0.052 0.000 2.392 249 V HA -0.189 3.889 4.120 -0.070 0.000 0.249 249 V C 2.587 178.662 176.094 -0.031 0.000 1.059 249 V CA 1.951 64.250 62.300 -0.001 0.000 1.051 249 V CB -1.545 30.276 31.823 -0.003 0.000 0.658 249 V HN 0.599 nan 8.190 nan 0.000 0.455 250 G N -1.223 107.530 108.800 -0.078 0.000 2.402 250 G HA2 -0.232 3.686 3.960 -0.070 0.000 0.216 250 G HA3 -0.232 3.686 3.960 -0.070 0.000 0.216 250 G C 1.701 176.502 174.900 -0.165 0.000 1.162 250 G CA 1.184 46.189 45.100 -0.159 0.000 0.777 250 G HN 0.549 nan 8.290 nan 0.000 0.539 251 C N 0.350 119.550 119.300 -0.166 0.000 2.425 251 C HA 0.064 4.481 4.460 -0.070 0.000 0.277 251 C C 2.797 177.831 174.990 0.074 0.000 1.280 251 C CA 0.314 59.292 59.018 -0.067 0.000 1.744 251 C CB -0.962 26.820 27.740 0.069 0.000 1.989 251 C HN 0.456 nan 8.230 nan 0.000 0.491 252 I N 0.369 121.015 120.570 0.125 0.000 2.162 252 I HA -0.249 3.879 4.170 -0.070 0.000 0.238 252 I C 2.658 178.774 176.117 -0.002 0.000 1.076 252 I CA 1.685 63.040 61.300 0.092 0.000 1.353 252 I CB -0.511 37.491 38.000 0.004 0.000 1.063 252 I HN 0.322 nan 8.210 nan 0.000 0.408 253 M N 1.035 120.609 119.600 -0.042 0.000 2.088 253 M HA -0.227 4.211 4.480 -0.070 0.000 0.256 253 M C 2.236 178.448 176.300 -0.147 0.000 1.071 253 M CA 2.629 57.879 55.300 -0.083 0.000 1.097 253 M CB -0.736 31.802 32.600 -0.104 0.000 1.315 253 M HN 0.282 nan 8.290 nan 0.000 0.406 254 G N -0.512 108.188 108.800 -0.167 0.000 2.469 254 G HA2 -0.310 3.608 3.960 -0.070 0.000 0.219 254 G HA3 -0.310 3.608 3.960 -0.070 0.000 0.219 254 G C 1.338 176.214 174.900 -0.040 0.000 1.150 254 G CA 1.296 46.312 45.100 -0.142 0.000 0.763 254 G HN 0.719 nan 8.290 nan 0.000 0.561 255 E N -0.416 119.753 120.200 -0.053 0.000 2.152 255 E HA -0.036 4.272 4.350 -0.070 0.000 0.192 255 E C 2.536 179.066 176.600 -0.118 0.000 0.983 255 E CA 0.420 56.791 56.400 -0.049 0.000 0.818 255 E CB -0.158 29.565 29.700 0.038 0.000 0.758 255 E HN 0.470 nan 8.360 nan 0.000 0.467 256 M N -0.106 119.417 119.600 -0.128 0.000 2.108 256 M HA -0.197 4.241 4.480 -0.070 0.000 0.261 256 M C 2.178 178.202 176.300 -0.459 0.000 1.066 256 M CA 1.296 56.479 55.300 -0.195 0.000 1.107 256 M CB 0.023 32.561 32.600 -0.102 0.000 1.356 256 M HN 0.082 nan 8.290 nan 0.000 0.406 257 V N -0.594 119.087 119.914 -0.388 0.000 2.302 257 V HA -0.175 3.903 4.120 -0.070 0.000 0.243 257 V C 2.248 178.047 176.094 -0.491 0.000 1.036 257 V CA 1.688 63.693 62.300 -0.491 0.000 1.020 257 V CB -0.627 30.920 31.823 -0.461 0.000 0.657 257 V HN 0.441 nan 8.190 nan 0.000 0.453 258 R N -1.808 118.546 120.500 -0.244 0.000 2.200 258 R HA -0.076 4.222 4.340 -0.070 0.000 0.208 258 R C 1.076 177.324 176.300 -0.088 0.000 1.033 258 R CA 0.545 56.571 56.100 -0.124 0.000 1.000 258 R CB 0.022 30.301 30.300 -0.034 0.000 0.906 258 R HN 0.629 nan 8.270 nan 0.000 0.462 259 H N -1.249 117.788 119.070 -0.056 0.000 3.395 259 H HA -0.155 4.359 4.556 -0.069 0.000 0.222 259 H C -0.825 174.469 175.328 -0.056 0.000 1.099 259 H CA 1.494 57.511 56.048 -0.051 0.000 1.182 259 H CB -1.169 28.560 29.762 -0.055 0.000 1.188 259 H HN 0.318 nan 8.280 nan 0.000 0.317 260 K N 0.340 120.741 120.400 0.002 0.000 2.318 260 K HA 0.506 4.784 4.320 -0.070 0.000 0.249 260 K C 0.459 176.992 176.600 -0.110 0.000 0.942 260 K CA -0.979 55.277 56.287 -0.052 0.000 0.808 260 K CB 2.293 34.743 32.500 -0.084 0.000 1.189 260 K HN -0.068 nan 8.250 nan 0.000 0.428 261 I N 3.792 124.280 120.570 -0.137 0.000 2.741 261 I HA -0.192 3.936 4.170 -0.070 0.000 0.288 261 I C 1.773 177.682 176.117 -0.346 0.000 1.192 261 I CA 0.193 61.358 61.300 -0.225 0.000 1.426 261 I CB 0.227 38.032 38.000 -0.325 0.000 1.367 261 I HN 0.537 nan 8.210 nan 0.000 0.563 262 L N 6.247 127.188 121.223 -0.470 0.000 1.970 262 L HA -0.150 4.148 4.340 -0.070 0.000 0.212 262 L C 0.402 176.785 176.870 -0.812 0.000 1.071 262 L CA 1.825 56.166 54.840 -0.831 0.000 0.751 262 L CB -0.356 40.878 42.059 -1.375 0.000 0.889 262 L HN 0.498 nan 8.230 nan 0.000 0.432 263 F N 0.115 119.959 119.950 -0.176 0.000 2.550 263 F HA 0.383 4.867 4.527 -0.071 0.000 0.348 263 F C -2.267 173.420 175.800 -0.189 0.000 1.219 263 F CA -3.124 54.808 58.000 -0.113 0.000 1.203 263 F CB -0.106 38.917 39.000 0.039 0.000 1.436 263 F HN -0.113 nan 8.300 nan 0.000 0.541 264 P HA 0.562 nan 4.420 nan 0.000 0.279 264 P C -0.075 177.204 177.300 -0.036 0.000 1.252 264 P CA -0.228 62.578 63.100 -0.489 0.000 0.811 264 P CB 2.179 33.587 31.700 -0.486 0.000 1.035 265 G N 0.931 109.833 108.800 0.170 0.000 2.733 265 G HA2 0.219 4.136 3.960 -0.070 0.000 0.297 265 G HA3 0.219 4.136 3.960 -0.070 0.000 0.297 265 G C 0.422 175.468 174.900 0.242 0.000 1.452 265 G CA -0.657 44.570 45.100 0.212 0.000 0.940 265 G HN 0.281 nan 8.290 nan 0.000 0.547 266 R N -0.017 120.572 120.500 0.149 0.000 2.152 266 R HA 0.045 4.343 4.340 -0.070 0.000 0.232 266 R C 0.617 176.962 176.300 0.074 0.000 1.117 266 R CA 1.892 58.056 56.100 0.107 0.000 0.981 266 R CB -0.091 30.253 30.300 0.074 0.000 0.870 266 R HN 0.766 nan 8.270 nan 0.000 0.451 267 D N -3.901 116.554 120.400 0.091 0.000 2.792 267 D HA -0.066 4.532 4.640 -0.070 0.000 0.335 267 D C -0.004 176.388 176.300 0.154 0.000 1.353 267 D CA -0.719 53.296 54.000 0.026 0.000 0.839 267 D CB -0.205 40.593 40.800 -0.003 0.000 1.396 267 D HN -0.258 nan 8.370 nan 0.000 0.479 268 Y N 0.038 120.390 120.300 0.086 0.000 2.483 268 Y HA -0.007 4.501 4.550 -0.070 0.000 0.291 268 Y C 1.977 177.970 175.900 0.156 0.000 1.143 268 Y CA 0.351 58.514 58.100 0.105 0.000 1.289 268 Y CB -0.349 38.136 38.460 0.041 0.000 0.983 268 Y HN 0.321 nan 8.280 nan 0.000 0.556 269 I N -0.567 120.172 120.570 0.282 0.000 2.188 269 I HA -0.218 3.909 4.170 -0.070 0.000 0.237 269 I C 2.165 178.458 176.117 0.294 0.000 1.073 269 I CA 1.052 62.520 61.300 0.281 0.000 1.359 269 I CB -1.223 36.887 38.000 0.184 0.000 1.083 269 I HN 0.099 nan 8.210 nan 0.000 0.412 270 D N 0.862 121.390 120.400 0.214 0.000 2.269 270 D HA -0.267 4.331 4.640 -0.070 0.000 0.191 270 D C 2.127 178.549 176.300 0.203 0.000 1.007 270 D CA 1.639 55.745 54.000 0.177 0.000 0.855 270 D CB -0.245 40.644 40.800 0.148 0.000 0.979 270 D HN 0.324 nan 8.370 nan 0.000 0.452 271 Q N -0.572 119.383 119.800 0.258 0.000 2.118 271 Q HA -0.206 4.092 4.340 -0.070 0.000 0.211 271 Q C 2.194 178.338 176.000 0.241 0.000 0.998 271 Q CA 1.415 57.387 55.803 0.282 0.000 0.872 271 Q CB -0.512 28.458 28.738 0.387 0.000 0.925 271 Q HN 0.612 nan 8.270 nan 0.000 0.414 272 W N 1.180 122.535 121.300 0.091 0.000 2.388 272 W HA -0.172 4.445 4.660 -0.070 0.000 0.294 272 W C 1.316 177.831 176.519 -0.008 0.000 1.212 272 W CA 1.196 58.551 57.345 0.018 0.000 1.271 272 W CB -0.210 29.300 29.460 0.083 0.000 1.126 272 W HN 0.298 nan 8.180 nan 0.000 0.535 273 N N 0.289 119.031 118.700 0.070 0.000 2.104 273 N HA -0.219 4.479 4.740 -0.070 0.000 0.190 273 N C 1.778 177.175 175.510 -0.188 0.000 1.024 273 N CA 1.566 54.577 53.050 -0.064 0.000 0.853 273 N CB -0.230 38.298 38.487 0.069 0.000 1.008 273 N HN -0.059 nan 8.380 nan 0.000 0.424 274 K N 0.701 121.052 120.400 -0.081 0.000 2.147 274 K HA -0.055 4.223 4.320 -0.070 0.000 0.205 274 K C 2.013 178.540 176.600 -0.121 0.000 1.049 274 K CA 0.674 56.933 56.287 -0.046 0.000 0.936 274 K CB -0.359 32.207 32.500 0.110 0.000 0.722 274 K HN 0.131 nan 8.250 nan 0.000 0.446 275 V N 2.713 122.404 119.914 -0.371 0.000 2.270 275 V HA -0.207 3.871 4.120 -0.070 0.000 0.245 275 V C 2.399 178.140 176.094 -0.587 0.000 1.043 275 V CA 1.764 63.641 62.300 -0.705 0.000 1.014 275 V CB -0.518 30.794 31.823 -0.853 0.000 0.645 275 V HN 0.326 nan 8.190 nan 0.000 0.447 276 I N -1.808 118.324 120.570 -0.729 0.000 2.584 276 I HA -0.076 4.052 4.170 -0.070 0.000 0.255 276 I C 2.194 177.932 176.117 -0.632 0.000 1.145 276 I CA 1.317 62.248 61.300 -0.614 0.000 1.462 276 I CB -0.820 36.813 38.000 -0.612 0.000 1.102 276 I HN 0.290 nan 8.210 nan 0.000 0.433 277 E N 1.337 121.009 120.200 -0.879 0.000 2.197 277 E HA -0.319 3.989 4.350 -0.070 0.000 0.205 277 E C 2.079 178.335 176.600 -0.572 0.000 1.029 277 E CA 2.448 58.190 56.400 -1.097 0.000 0.828 277 E CB -0.112 29.223 29.700 -0.607 0.000 0.737 277 E HN 0.745 nan 8.360 nan 0.000 0.464 278 Q N -0.996 118.594 119.800 -0.350 0.000 2.462 278 Q HA 0.148 4.446 4.340 -0.070 0.000 0.224 278 Q C 2.101 177.970 176.000 -0.217 0.000 0.911 278 Q CA 0.160 55.824 55.803 -0.232 0.000 0.925 278 Q CB 0.428 29.084 28.738 -0.138 0.000 1.063 278 Q HN 0.197 nan 8.270 nan 0.000 0.572 279 L N 0.019 121.130 121.223 -0.187 0.000 2.446 279 L HA 0.258 4.556 4.340 -0.070 0.000 0.219 279 L C 0.716 177.518 176.870 -0.114 0.000 1.116 279 L CA 0.372 55.129 54.840 -0.138 0.000 0.844 279 L CB -0.018 42.012 42.059 -0.047 0.000 0.970 279 L HN 0.311 nan 8.230 nan 0.000 0.457 280 G N 0.115 108.829 108.800 -0.144 0.000 2.699 280 G HA2 -0.197 3.721 3.960 -0.070 0.000 0.686 280 G HA3 -0.197 3.721 3.960 -0.070 0.000 0.686 280 G C -0.224 174.623 174.900 -0.089 0.000 1.301 280 G CA -0.729 44.337 45.100 -0.056 0.000 0.816 280 G HN -0.054 nan 8.290 nan 0.000 0.595 281 T N 3.921 118.470 114.554 -0.009 0.000 2.933 281 T HA 0.402 4.710 4.350 -0.070 0.000 0.306 281 T C -1.117 173.577 174.700 -0.009 0.000 1.045 281 T CA 0.657 62.756 62.100 -0.001 0.000 1.143 281 T CB 0.641 69.541 68.868 0.053 0.000 1.003 281 T HN 0.680 nan 8.240 nan 0.000 0.540 282 P HA 0.185 nan 4.420 nan 0.000 0.272 282 P C 0.439 177.790 177.300 0.085 0.000 1.230 282 P CA -0.707 62.374 63.100 -0.032 0.000 0.788 282 P CB 0.200 31.782 31.700 -0.197 0.000 0.949 283 C N 0.584 119.937 119.300 0.088 0.000 2.705 283 C HA 0.194 4.612 4.460 -0.070 0.000 0.382 283 C C -0.950 174.137 174.990 0.163 0.000 1.322 283 C CA -1.140 57.945 59.018 0.111 0.000 2.290 283 C CB -0.936 26.862 27.740 0.097 0.000 2.650 283 C HN 0.409 nan 8.230 nan 0.000 0.695 284 P HA -0.124 nan 4.420 nan 0.000 0.216 284 P C 1.346 178.706 177.300 0.100 0.000 1.157 284 P CA 1.974 65.132 63.100 0.097 0.000 0.880 284 P CB -0.034 31.704 31.700 0.063 0.000 0.791 285 E N -1.626 118.637 120.200 0.105 0.000 2.160 285 E HA -0.182 4.126 4.350 -0.070 0.000 0.195 285 E C 1.753 178.418 176.600 0.108 0.000 0.991 285 E CA 0.891 57.344 56.400 0.088 0.000 0.810 285 E CB -1.118 28.635 29.700 0.088 0.000 0.742 285 E HN 0.295 nan 8.360 nan 0.000 0.466 286 F N 0.454 120.422 119.950 0.029 0.000 2.084 286 F HA -0.142 4.343 4.527 -0.070 0.000 0.296 286 F C 2.081 177.888 175.800 0.012 0.000 1.111 286 F CA 1.182 59.198 58.000 0.028 0.000 1.224 286 F CB -0.188 38.843 39.000 0.052 0.000 0.991 286 F HN -0.063 nan 8.300 nan 0.000 0.471 287 M N 1.025 120.669 119.600 0.072 0.000 2.108 287 M HA -0.278 4.160 4.480 -0.070 0.000 0.257 287 M C 1.990 178.201 176.300 -0.149 0.000 1.071 287 M CA 1.750 57.017 55.300 -0.056 0.000 1.093 287 M CB -0.628 32.006 32.600 0.056 0.000 1.345 287 M HN 0.007 nan 8.290 nan 0.000 0.403 288 K N -0.433 119.912 120.400 -0.092 0.000 2.281 288 K HA -0.162 4.116 4.320 -0.070 0.000 0.203 288 K C 1.210 177.734 176.600 -0.128 0.000 1.046 288 K CA 1.072 57.309 56.287 -0.083 0.000 0.938 288 K CB -0.131 32.346 32.500 -0.040 0.000 0.737 288 K HN 0.453 nan 8.250 nan 0.000 0.458 289 K N 0.418 120.690 120.400 -0.213 0.000 2.387 289 K HA 0.178 4.456 4.320 -0.070 0.000 0.198 289 K C 0.110 176.555 176.600 -0.258 0.000 1.022 289 K CA -0.077 56.081 56.287 -0.214 0.000 1.128 289 K CB 0.381 32.748 32.500 -0.221 0.000 0.853 289 K HN -0.003 nan 8.250 nan 0.000 0.523 290 L N 1.896 122.952 121.223 -0.279 0.000 2.292 290 L HA 0.183 4.481 4.340 -0.070 0.000 0.284 290 L C 0.401 177.184 176.870 -0.145 0.000 1.065 290 L CA -0.843 53.851 54.840 -0.244 0.000 0.806 290 L CB 0.986 42.883 42.059 -0.269 0.000 1.175 290 L HN 0.067 nan 8.230 nan 0.000 0.431 291 Q N 5.051 124.779 119.800 -0.120 0.000 2.352 291 Q HA -0.093 4.205 4.340 -0.070 0.000 0.326 291 Q C -1.841 174.122 176.000 -0.062 0.000 1.135 291 Q CA -0.053 55.702 55.803 -0.080 0.000 1.000 291 Q CB 0.618 29.314 28.738 -0.070 0.000 1.237 291 Q HN 0.251 nan 8.270 nan 0.000 0.409 292 P HA -0.216 nan 4.420 nan 0.000 0.214 292 P C 1.034 178.325 177.300 -0.014 0.000 1.163 292 P CA 2.059 65.143 63.100 -0.028 0.000 0.889 292 P CB -0.104 31.582 31.700 -0.022 0.000 0.790 293 T N -1.155 113.390 114.554 -0.015 0.000 2.635 293 T HA -0.150 4.158 4.350 -0.070 0.000 0.267 293 T C 1.741 176.453 174.700 0.019 0.000 1.040 293 T CA 1.750 63.849 62.100 -0.003 0.000 1.156 293 T CB -0.899 67.958 68.868 -0.018 0.000 0.863 293 T HN -0.224 nan 8.240 nan 0.000 0.430 294 V N 1.684 121.594 119.914 -0.007 0.000 2.307 294 V HA -0.058 4.019 4.120 -0.070 0.000 0.245 294 V C 2.713 178.827 176.094 0.032 0.000 1.045 294 V CA 2.229 64.540 62.300 0.018 0.000 1.024 294 V CB -0.733 31.049 31.823 -0.068 0.000 0.651 294 V HN 0.481 nan 8.190 nan 0.000 0.449 295 R N 0.811 121.293 120.500 -0.030 0.000 2.091 295 R HA -0.258 4.040 4.340 -0.070 0.000 0.238 295 R C 2.127 178.423 176.300 -0.007 0.000 1.136 295 R CA 2.447 58.522 56.100 -0.043 0.000 0.959 295 R CB -0.573 29.692 30.300 -0.058 0.000 0.856 295 R HN 0.661 nan 8.270 nan 0.000 0.437 296 N N -0.518 118.194 118.700 0.020 0.000 2.007 296 N HA -0.313 4.385 4.740 -0.070 0.000 0.197 296 N C 1.876 177.421 175.510 0.059 0.000 1.050 296 N CA 2.048 55.120 53.050 0.037 0.000 0.856 296 N CB -0.461 38.054 38.487 0.047 0.000 1.050 296 N HN 0.403 nan 8.380 nan 0.000 0.423 297 Y N 0.263 120.555 120.300 -0.014 0.000 2.256 297 Y HA -0.118 4.390 4.550 -0.070 0.000 0.288 297 Y C 1.820 177.739 175.900 0.030 0.000 1.155 297 Y CA 1.251 59.352 58.100 0.002 0.000 1.203 297 Y CB -0.412 38.037 38.460 -0.018 0.000 0.980 297 Y HN 0.004 nan 8.280 nan 0.000 0.530 298 V N 0.719 120.418 119.914 -0.358 0.000 2.591 298 V HA -0.183 3.895 4.120 -0.070 0.000 0.249 298 V C 1.930 177.959 176.094 -0.109 0.000 1.053 298 V CA 2.041 64.128 62.300 -0.354 0.000 1.068 298 V CB -0.378 31.348 31.823 -0.161 0.000 0.689 298 V HN 0.414 nan 8.190 nan 0.000 0.462 299 E N 0.084 120.250 120.200 -0.056 0.000 2.435 299 E HA -0.028 4.280 4.350 -0.070 0.000 0.195 299 E C 1.196 177.787 176.600 -0.015 0.000 1.029 299 E CA 0.297 56.694 56.400 -0.004 0.000 0.865 299 E CB 0.024 29.728 29.700 0.007 0.000 0.833 299 E HN 0.570 nan 8.360 nan 0.000 0.510 300 N N 0.806 119.481 118.700 -0.042 0.000 2.205 300 N HA 0.044 4.742 4.740 -0.070 0.000 0.201 300 N C 0.191 175.684 175.510 -0.029 0.000 1.128 300 N CA -0.011 53.028 53.050 -0.020 0.000 0.867 300 N CB 0.576 39.069 38.487 0.009 0.000 0.996 300 N HN -0.070 nan 8.380 nan 0.000 0.503 301 R N 2.199 122.655 120.500 -0.073 0.000 2.594 301 R HA 0.193 4.491 4.340 -0.070 0.000 0.272 301 R C -2.169 174.132 176.300 0.002 0.000 1.074 301 R CA -1.073 55.008 56.100 -0.031 0.000 1.105 301 R CB 0.084 30.361 30.300 -0.037 0.000 1.008 301 R HN -0.001 nan 8.270 nan 0.000 0.472 302 P HA 0.042 nan 4.420 nan 0.000 0.268 302 P C -1.026 176.206 177.300 -0.114 0.000 1.204 302 P CA 0.184 63.247 63.100 -0.062 0.000 0.768 302 P CB 0.501 32.156 31.700 -0.075 0.000 0.842 303 K N 2.201 122.491 120.400 -0.184 0.000 2.154 303 K HA 0.347 4.625 4.320 -0.070 0.000 0.264 303 K C -0.576 175.783 176.600 -0.402 0.000 1.008 303 K CA -0.065 56.125 56.287 -0.162 0.000 0.937 303 K CB 0.397 32.842 32.500 -0.092 0.000 1.002 303 K HN 0.407 nan 8.250 nan 0.000 0.469 304 Y N -0.365 119.899 120.300 -0.059 0.000 2.406 304 Y HA 0.245 4.752 4.550 -0.070 0.000 0.340 304 Y C 0.729 176.594 175.900 -0.058 0.000 0.975 304 Y CA -0.706 57.353 58.100 -0.067 0.000 1.056 304 Y CB 2.003 40.405 38.460 -0.098 0.000 1.210 304 Y HN 0.731 nan 8.280 nan 0.000 0.448 305 A N 2.815 125.684 122.820 0.081 0.000 1.908 305 A HA 0.306 4.584 4.320 -0.070 0.000 0.218 305 A C 1.234 178.843 177.584 0.041 0.000 1.181 305 A CA 1.623 53.686 52.037 0.043 0.000 0.627 305 A CB -1.067 17.948 19.000 0.025 0.000 0.818 305 A HN 1.631 nan 8.150 nan 0.000 0.445 306 G N -2.469 106.359 108.800 0.048 0.000 2.650 306 G HA2 0.057 3.975 3.960 -0.070 0.000 0.686 306 G HA3 0.057 3.975 3.960 -0.070 0.000 0.686 306 G C -0.685 174.184 174.900 -0.052 0.000 1.205 306 G CA -0.373 44.712 45.100 -0.026 0.000 0.781 306 G HN 0.717 nan 8.290 nan 0.000 0.648 307 L N 1.386 122.534 121.223 -0.124 0.000 2.343 307 L HA 0.664 4.961 4.340 -0.070 0.000 0.275 307 L C 1.640 178.403 176.870 -0.179 0.000 1.056 307 L CA -0.451 54.304 54.840 -0.141 0.000 0.804 307 L CB 1.668 43.613 42.059 -0.190 0.000 1.203 307 L HN 1.002 nan 8.230 nan 0.000 0.440 308 T N -2.254 112.244 114.554 -0.094 0.000 2.766 308 T HA 0.187 4.495 4.350 -0.070 0.000 0.295 308 T C 0.978 175.625 174.700 -0.088 0.000 1.024 308 T CA -0.089 61.998 62.100 -0.022 0.000 1.018 308 T CB 0.547 69.454 68.868 0.065 0.000 1.002 308 T HN 0.320 nan 8.240 nan 0.000 0.532 309 F N 1.104 121.098 119.950 0.072 0.000 2.163 309 F HA 0.170 4.659 4.527 -0.064 0.000 0.297 309 F C -0.528 175.368 175.800 0.161 0.000 1.094 309 F CA 0.476 58.565 58.000 0.149 0.000 1.290 309 F CB -1.609 37.493 39.000 0.169 0.000 1.017 309 F HN 0.454 nan 8.300 nan 0.000 0.483 310 P HA -0.191 nan 4.420 nan 0.000 0.216 310 P C 1.430 178.800 177.300 0.118 0.000 1.150 310 P CA 1.541 64.745 63.100 0.173 0.000 0.843 310 P CB 0.022 31.785 31.700 0.106 0.000 0.787 311 K N -0.739 119.687 120.400 0.043 0.000 2.062 311 K HA 0.027 4.305 4.320 -0.070 0.000 0.205 311 K C 2.126 178.654 176.600 -0.120 0.000 1.051 311 K CA 0.987 57.255 56.287 -0.032 0.000 0.941 311 K CB -1.159 31.306 32.500 -0.058 0.000 0.719 311 K HN 0.240 nan 8.250 nan 0.000 0.440 312 L N -0.638 120.460 121.223 -0.208 0.000 2.093 312 L HA -0.058 4.240 4.340 -0.070 0.000 0.208 312 L C 0.185 176.608 176.870 -0.745 0.000 1.085 312 L CA 0.879 55.404 54.840 -0.524 0.000 0.755 312 L CB 0.037 41.663 42.059 -0.722 0.000 0.904 312 L HN -0.012 nan 8.230 nan 0.000 0.435 313 F N -0.756 119.223 119.950 0.050 0.000 2.564 313 F HA 0.380 4.867 4.527 -0.067 0.000 0.361 313 F C -2.284 173.644 175.800 0.213 0.000 1.161 313 F CA -2.440 55.630 58.000 0.116 0.000 1.198 313 F CB 0.237 39.383 39.000 0.244 0.000 1.424 313 F HN -0.257 nan 8.300 nan 0.000 0.517 314 P HA 0.011 nan 4.420 nan 0.000 0.270 314 P C 0.631 178.112 177.300 0.301 0.000 1.227 314 P CA 0.109 63.321 63.100 0.187 0.000 0.788 314 P CB 0.974 32.721 31.700 0.078 0.000 0.926 315 D N 0.062 120.611 120.400 0.248 0.000 2.182 315 D HA -0.129 4.469 4.640 -0.070 0.000 0.201 315 D C 1.763 178.215 176.300 0.252 0.000 0.986 315 D CA 1.381 55.550 54.000 0.282 0.000 0.847 315 D CB -0.484 40.406 40.800 0.150 0.000 0.942 315 D HN 0.274 nan 8.370 nan 0.000 0.467 316 S N 0.737 116.526 115.700 0.148 0.000 2.399 316 S HA -0.199 4.229 4.470 -0.070 0.000 0.235 316 S C 2.021 176.656 174.600 0.059 0.000 1.063 316 S CA 0.908 59.160 58.200 0.087 0.000 1.070 316 S CB -0.367 62.861 63.200 0.047 0.000 0.904 316 S HN 0.357 nan 8.310 nan 0.000 0.456 317 L N -0.657 120.567 121.223 0.003 0.000 2.610 317 L HA 0.199 4.497 4.340 -0.070 0.000 0.232 317 L C -0.344 176.305 176.870 -0.368 0.000 1.149 317 L CA 0.163 54.866 54.840 -0.228 0.000 0.872 317 L CB -0.281 41.533 42.059 -0.409 0.000 0.992 317 L HN 0.139 nan 8.230 nan 0.000 0.447 318 F N -0.001 119.984 119.950 0.058 0.000 2.482 318 F HA 0.428 4.919 4.527 -0.061 0.000 0.331 318 F C -2.012 173.830 175.800 0.070 0.000 1.115 318 F CA -2.963 55.077 58.000 0.065 0.000 0.955 318 F CB 0.712 39.776 39.000 0.108 0.000 1.136 318 F HN -0.316 nan 8.300 nan 0.000 0.452 319 P HA 0.201 nan 4.420 nan 0.000 0.260 319 P C -0.684 176.782 177.300 0.278 0.000 1.185 319 P CA 0.292 63.494 63.100 0.170 0.000 0.763 319 P CB 0.460 32.196 31.700 0.060 0.000 0.776 320 A N 3.238 126.177 122.820 0.199 0.000 3.426 320 A HA 0.221 4.499 4.320 -0.070 0.000 0.222 320 A C 0.478 178.131 177.584 0.116 0.000 1.090 320 A CA -0.465 51.672 52.037 0.166 0.000 1.026 320 A CB -0.073 19.026 19.000 0.165 0.000 1.342 320 A HN 0.482 nan 8.150 nan 0.000 0.695 321 D N -0.321 120.146 120.400 0.112 0.000 2.514 321 D HA 0.088 4.685 4.640 -0.070 0.000 0.249 321 D C 1.051 177.398 176.300 0.078 0.000 1.036 321 D CA 1.096 55.146 54.000 0.084 0.000 0.911 321 D CB -0.510 40.335 40.800 0.075 0.000 1.145 321 D HN 0.480 nan 8.370 nan 0.000 0.495 322 S N -0.091 115.668 115.700 0.099 0.000 2.672 322 S HA 0.247 4.675 4.470 -0.070 0.000 0.276 322 S C 1.034 175.691 174.600 0.094 0.000 1.207 322 S CA -0.545 57.712 58.200 0.095 0.000 1.002 322 S CB 2.396 65.665 63.200 0.116 0.000 0.998 322 S HN -0.159 nan 8.310 nan 0.000 0.542 323 E N 0.842 121.089 120.200 0.080 0.000 2.058 323 E HA -0.193 4.115 4.350 -0.070 0.000 0.194 323 E C 1.794 178.433 176.600 0.066 0.000 0.997 323 E CA 1.570 58.004 56.400 0.057 0.000 0.801 323 E CB -0.878 28.850 29.700 0.045 0.000 0.746 323 E HN 0.887 nan 8.360 nan 0.000 0.450 324 H N 1.063 120.143 119.070 0.017 0.000 2.289 324 H HA -0.140 4.375 4.556 -0.068 0.000 0.294 324 H C 1.551 176.899 175.328 0.033 0.000 1.095 324 H CA 1.827 57.884 56.048 0.015 0.000 1.256 324 H CB 0.206 29.983 29.762 0.025 0.000 1.359 324 H HN 0.067 nan 8.280 nan 0.000 0.487 325 N N 0.749 119.530 118.700 0.134 0.000 2.309 325 N HA -0.086 4.612 4.740 -0.070 0.000 0.182 325 N C 1.926 177.468 175.510 0.054 0.000 1.018 325 N CA 0.786 53.929 53.050 0.154 0.000 0.876 325 N CB -0.125 38.528 38.487 0.276 0.000 0.972 325 N HN 0.505 nan 8.380 nan 0.000 0.434 326 K N 0.165 120.575 120.400 0.016 0.000 2.103 326 K HA -0.025 4.252 4.320 -0.070 0.000 0.204 326 K C 1.821 178.358 176.600 -0.105 0.000 1.052 326 K CA 0.478 56.752 56.287 -0.021 0.000 0.945 326 K CB -0.111 32.388 32.500 -0.001 0.000 0.722 326 K HN 0.019 nan 8.250 nan 0.000 0.443 327 L N 1.719 122.864 121.223 -0.130 0.000 2.056 327 L HA -0.123 4.175 4.340 -0.070 0.000 0.207 327 L C 1.870 178.598 176.870 -0.238 0.000 1.078 327 L CA 1.775 56.518 54.840 -0.162 0.000 0.749 327 L CB -0.163 41.811 42.059 -0.142 0.000 0.901 327 L HN -0.063 nan 8.230 nan 0.000 0.433 328 K N 0.077 120.263 120.400 -0.355 0.000 2.057 328 K HA -0.046 4.231 4.320 -0.070 0.000 0.207 328 K C 2.150 178.411 176.600 -0.566 0.000 1.049 328 K CA 1.385 57.378 56.287 -0.490 0.000 0.931 328 K CB -0.932 31.055 32.500 -0.854 0.000 0.714 328 K HN 0.456 nan 8.250 nan 0.000 0.440 329 A N 1.208 123.751 122.820 -0.462 0.000 1.873 329 A HA -0.247 4.031 4.320 -0.070 0.000 0.218 329 A C 2.452 179.643 177.584 -0.655 0.000 1.193 329 A CA 2.647 54.364 52.037 -0.533 0.000 0.629 329 A CB -1.015 17.780 19.000 -0.342 0.000 0.826 329 A HN 0.378 nan 8.150 nan 0.000 0.447 330 S N -0.749 114.712 115.700 -0.398 0.000 2.374 330 S HA -0.295 4.133 4.470 -0.070 0.000 0.227 330 S C 2.159 176.601 174.600 -0.263 0.000 1.037 330 S CA 2.034 60.061 58.200 -0.289 0.000 1.024 330 S CB -0.434 62.658 63.200 -0.179 0.000 0.861 330 S HN 0.695 nan 8.310 nan 0.000 0.456 331 Q N 0.158 119.817 119.800 -0.234 0.000 2.083 331 Q HA 0.048 4.346 4.340 -0.070 0.000 0.198 331 Q C 2.621 178.443 176.000 -0.297 0.000 0.969 331 Q CA 1.288 57.033 55.803 -0.096 0.000 0.838 331 Q CB -0.399 28.377 28.738 0.064 0.000 0.900 331 Q HN 0.707 nan 8.270 nan 0.000 0.436 332 A N 1.444 123.827 122.820 -0.728 0.000 1.877 332 A HA -0.214 4.064 4.320 -0.070 0.000 0.216 332 A C 2.063 179.307 177.584 -0.566 0.000 1.186 332 A CA 1.449 52.876 52.037 -1.017 0.000 0.620 332 A CB -0.500 17.949 19.000 -0.917 0.000 0.822 332 A HN 0.190 nan 8.150 nan 0.000 0.443 333 R N -0.509 119.695 120.500 -0.494 0.000 2.092 333 R HA -0.180 4.118 4.340 -0.070 0.000 0.231 333 R C 1.867 177.988 176.300 -0.297 0.000 1.119 333 R CA 1.799 57.704 56.100 -0.325 0.000 0.970 333 R CB -0.368 29.775 30.300 -0.262 0.000 0.864 333 R HN 0.629 nan 8.270 nan 0.000 0.440 334 D N 0.072 120.322 120.400 -0.251 0.000 2.097 334 D HA -0.200 4.398 4.640 -0.070 0.000 0.195 334 D C 1.870 178.016 176.300 -0.256 0.000 0.989 334 D CA 0.956 54.853 54.000 -0.172 0.000 0.827 334 D CB 0.013 40.813 40.800 -0.000 0.000 0.966 334 D HN 0.167 nan 8.370 nan 0.000 0.456 335 L N 0.083 121.057 121.223 -0.415 0.000 2.056 335 L HA 0.021 4.319 4.340 -0.070 0.000 0.207 335 L C 2.134 178.769 176.870 -0.391 0.000 1.078 335 L CA 1.268 55.771 54.840 -0.562 0.000 0.749 335 L CB -0.495 41.074 42.059 -0.817 0.000 0.901 335 L HN 0.202 nan 8.230 nan 0.000 0.433 336 L N -0.663 120.316 121.223 -0.407 0.000 2.042 336 L HA -0.254 4.044 4.340 -0.070 0.000 0.210 336 L C 2.655 179.233 176.870 -0.486 0.000 1.076 336 L CA 1.731 56.343 54.840 -0.380 0.000 0.749 336 L CB -0.569 41.231 42.059 -0.431 0.000 0.893 336 L HN 0.571 nan 8.230 nan 0.000 0.432 337 S N -1.129 114.083 115.700 -0.814 0.000 2.481 337 S HA -0.122 4.306 4.470 -0.070 0.000 0.231 337 S C 1.767 176.015 174.600 -0.587 0.000 0.996 337 S CA 0.552 57.894 58.200 -1.430 0.000 0.942 337 S CB -0.141 62.279 63.200 -1.300 0.000 0.768 337 S HN 0.406 nan 8.310 nan 0.000 0.520 338 K N 0.042 120.242 120.400 -0.334 0.000 2.323 338 K HA 0.297 4.575 4.320 -0.070 0.000 0.197 338 K C 1.834 178.401 176.600 -0.055 0.000 1.043 338 K CA 0.540 56.744 56.287 -0.139 0.000 0.997 338 K CB -0.091 32.357 32.500 -0.086 0.000 0.807 338 K HN 0.447 nan 8.250 nan 0.000 0.497 339 M N 0.336 119.883 119.600 -0.089 0.000 2.556 339 M HA 0.074 4.512 4.480 -0.070 0.000 0.264 339 M C 0.756 177.065 176.300 0.015 0.000 1.163 339 M CA 0.658 55.948 55.300 -0.017 0.000 1.186 339 M CB 0.322 32.877 32.600 -0.074 0.000 1.321 339 M HN -0.051 nan 8.290 nan 0.000 0.485 340 L N 2.051 123.255 121.223 -0.032 0.000 2.437 340 L HA 0.179 4.477 4.340 -0.070 0.000 0.243 340 L C -0.963 176.080 176.870 0.288 0.000 1.346 340 L CA -0.516 54.304 54.840 -0.032 0.000 1.233 340 L CB -0.516 41.617 42.059 0.125 0.000 1.436 340 L HN -0.049 nan 8.230 nan 0.000 0.416 341 V N 1.574 121.729 119.914 0.402 0.000 2.407 341 V HA 0.240 4.318 4.120 -0.070 0.000 0.291 341 V C 1.263 177.598 176.094 0.401 0.000 1.018 341 V CA -0.513 62.005 62.300 0.365 0.000 0.842 341 V CB 2.035 33.984 31.823 0.210 0.000 0.996 341 V HN 0.418 nan 8.190 nan 0.000 0.426 342 I N 1.318 122.012 120.570 0.206 0.000 2.099 342 I HA -0.122 4.006 4.170 -0.070 0.000 0.239 342 I C 1.241 177.214 176.117 -0.239 0.000 1.066 342 I CA 1.386 62.600 61.300 -0.142 0.000 1.324 342 I CB -0.021 37.764 38.000 -0.358 0.000 1.037 342 I HN 0.688 nan 8.210 nan 0.000 0.401 343 D N 2.478 122.754 120.400 -0.207 0.000 2.368 343 D HA 0.001 4.599 4.640 -0.070 0.000 0.268 343 D C -1.447 174.941 176.300 0.147 0.000 1.298 343 D CA -1.954 52.069 54.000 0.038 0.000 0.938 343 D CB 0.898 41.770 40.800 0.119 0.000 1.101 343 D HN 0.077 nan 8.370 nan 0.000 0.509 344 P HA -0.142 nan 4.420 nan 0.000 0.223 344 P C 0.848 178.234 177.300 0.144 0.000 1.144 344 P CA 0.694 63.896 63.100 0.169 0.000 0.783 344 P CB 0.164 31.963 31.700 0.165 0.000 0.771 345 A N 0.208 123.116 122.820 0.146 0.000 2.066 345 A HA -0.087 4.191 4.320 -0.070 0.000 0.218 345 A C 2.085 179.730 177.584 0.101 0.000 1.157 345 A CA 1.176 53.280 52.037 0.112 0.000 0.670 345 A CB -0.664 18.401 19.000 0.107 0.000 0.804 345 A HN 0.188 nan 8.150 nan 0.000 0.453 346 K N -1.125 119.342 120.400 0.111 0.000 2.360 346 K HA 0.126 4.404 4.320 -0.070 0.000 0.196 346 K C 0.809 177.469 176.600 0.099 0.000 1.049 346 K CA -0.324 56.020 56.287 0.095 0.000 1.049 346 K CB 0.440 32.993 32.500 0.089 0.000 0.881 346 K HN 0.300 nan 8.250 nan 0.000 0.542 347 R N 2.023 122.597 120.500 0.124 0.000 2.491 347 R HA 0.166 4.464 4.340 -0.070 0.000 0.283 347 R C -0.115 176.254 176.300 0.115 0.000 1.072 347 R CA -0.125 56.058 56.100 0.139 0.000 1.048 347 R CB 0.410 30.828 30.300 0.197 0.000 0.983 347 R HN 0.056 nan 8.270 nan 0.000 0.450 348 I N 2.934 123.562 120.570 0.097 0.000 2.754 348 I HA -0.064 4.064 4.170 -0.070 0.000 0.285 348 I C 0.454 176.637 176.117 0.109 0.000 1.166 348 I CA 0.467 61.821 61.300 0.090 0.000 1.417 348 I CB 0.870 38.913 38.000 0.072 0.000 1.382 348 I HN 0.844 nan 8.210 nan 0.000 0.588 349 S N 5.058 120.822 115.700 0.108 0.000 2.671 349 S HA 0.245 4.673 4.470 -0.070 0.000 0.272 349 S C 0.926 175.604 174.600 0.130 0.000 1.174 349 S CA -0.705 57.568 58.200 0.122 0.000 1.004 349 S CB 1.413 64.679 63.200 0.110 0.000 1.077 349 S HN 0.500 nan 8.310 nan 0.000 0.553 350 V N 1.141 121.144 119.914 0.149 0.000 2.323 350 V HA -0.102 3.976 4.120 -0.070 0.000 0.244 350 V C 2.243 178.422 176.094 0.141 0.000 1.041 350 V CA 1.935 64.321 62.300 0.143 0.000 1.025 350 V CB -0.925 30.995 31.823 0.161 0.000 0.656 350 V HN 0.811 nan 8.190 nan 0.000 0.451 351 D N 0.103 120.588 120.400 0.143 0.000 2.144 351 D HA -0.159 4.439 4.640 -0.070 0.000 0.199 351 D C 1.827 178.215 176.300 0.146 0.000 0.984 351 D CA 1.404 55.496 54.000 0.152 0.000 0.834 351 D CB -0.171 40.708 40.800 0.131 0.000 0.955 351 D HN 0.418 nan 8.370 nan 0.000 0.465 352 D N 0.520 120.994 120.400 0.124 0.000 2.149 352 D HA -0.038 4.560 4.640 -0.070 0.000 0.201 352 D C 2.027 178.419 176.300 0.153 0.000 0.972 352 D CA 0.720 54.789 54.000 0.116 0.000 0.835 352 D CB -0.161 40.697 40.800 0.097 0.000 0.966 352 D HN 0.092 nan 8.370 nan 0.000 0.476 353 A N 0.629 123.540 122.820 0.152 0.000 1.972 353 A HA -0.095 4.183 4.320 -0.070 0.000 0.219 353 A C 2.289 180.010 177.584 0.228 0.000 1.169 353 A CA 0.777 52.913 52.037 0.164 0.000 0.635 353 A CB -0.661 18.406 19.000 0.113 0.000 0.810 353 A HN 0.208 nan 8.150 nan 0.000 0.446 354 L N -1.016 120.353 121.223 0.243 0.000 2.291 354 L HA -0.111 4.186 4.340 -0.070 0.000 0.214 354 L C 2.387 179.448 176.870 0.318 0.000 1.120 354 L CA 0.634 55.686 54.840 0.353 0.000 0.799 354 L CB -0.217 42.095 42.059 0.421 0.000 0.925 354 L HN 0.295 nan 8.230 nan 0.000 0.446 355 Q N -1.125 118.789 119.800 0.190 0.000 2.432 355 Q HA -0.006 4.292 4.340 -0.070 0.000 0.205 355 Q C 0.333 176.385 176.000 0.087 0.000 0.945 355 Q CA 0.362 56.205 55.803 0.065 0.000 0.924 355 Q CB -0.287 28.463 28.738 0.021 0.000 1.016 355 Q HN 0.479 nan 8.270 nan 0.000 0.503 356 H N 1.576 120.694 119.070 0.079 0.000 2.848 356 H HA 0.004 4.539 4.556 -0.035 0.000 0.341 356 H C -1.339 174.028 175.328 0.065 0.000 1.060 356 H CA -1.144 54.944 56.048 0.067 0.000 1.444 356 H CB 1.142 30.957 29.762 0.090 0.000 1.446 356 H HN -0.099 nan 8.280 nan 0.000 0.583 357 P HA -0.278 nan 4.420 nan 0.000 0.216 357 P C 1.100 178.482 177.300 0.138 0.000 1.154 357 P CA 1.451 64.492 63.100 -0.097 0.000 0.865 357 P CB -0.099 31.467 31.700 -0.223 0.000 0.789 358 Y N 0.269 120.768 120.300 0.332 0.000 2.207 358 Y HA -0.174 4.327 4.550 -0.081 0.000 0.287 358 Y C 2.217 178.233 175.900 0.193 0.000 1.156 358 Y CA 1.435 59.661 58.100 0.211 0.000 1.182 358 Y CB -0.541 38.023 38.460 0.172 0.000 0.979 358 Y HN -0.174 nan 8.280 nan 0.000 0.521 359 I N 0.373 121.118 120.570 0.291 0.000 2.927 359 I HA -0.170 3.958 4.170 -0.070 0.000 0.268 359 I C 1.886 178.123 176.117 0.200 0.000 1.153 359 I CA 1.085 62.553 61.300 0.280 0.000 1.459 359 I CB -1.384 36.836 38.000 0.367 0.000 1.149 359 I HN 0.421 nan 8.210 nan 0.000 0.443 360 N N 2.320 121.100 118.700 0.133 0.000 2.609 360 N HA -0.102 4.596 4.740 -0.070 0.000 0.190 360 N C 1.494 176.969 175.510 -0.057 0.000 1.157 360 N CA 1.111 54.215 53.050 0.091 0.000 0.918 360 N CB -0.232 38.268 38.487 0.021 0.000 0.978 360 N HN 0.352 nan 8.380 nan 0.000 0.448 361 V N -3.899 115.860 119.914 -0.258 0.000 3.141 361 V HA 0.016 4.093 4.120 -0.070 0.000 0.265 361 V C 1.038 176.780 176.094 -0.588 0.000 1.126 361 V CA 0.491 62.499 62.300 -0.486 0.000 1.141 361 V CB -1.102 30.301 31.823 -0.700 0.000 0.743 361 V HN 0.325 nan 8.190 nan 0.000 0.492 362 W N -1.773 119.364 121.300 -0.272 0.000 3.177 362 W HA 0.402 5.027 4.660 -0.058 0.000 0.309 362 W C 0.802 176.940 176.519 -0.634 0.000 1.224 362 W CA -0.938 56.075 57.345 -0.553 0.000 1.718 362 W CB -0.053 28.836 29.460 -0.952 0.000 1.078 362 W HN 0.170 nan 8.180 nan 0.000 0.618 363 Y N 3.617 123.787 120.300 -0.216 0.000 2.745 363 Y HA -0.023 4.490 4.550 -0.061 0.000 0.335 363 Y C 0.056 176.033 175.900 0.128 0.000 1.212 363 Y CA 0.599 58.731 58.100 0.053 0.000 1.535 363 Y CB -0.003 38.516 38.460 0.099 0.000 1.220 363 Y HN -0.190 nan 8.280 nan 0.000 0.531 364 D N 8.491 128.829 120.400 -0.103 0.000 2.593 364 D HA 0.278 4.876 4.640 -0.070 0.000 0.251 364 D C -2.225 173.979 176.300 -0.160 0.000 1.140 364 D CA -2.419 51.570 54.000 -0.019 0.000 0.855 364 D CB 2.368 43.229 40.800 0.101 0.000 1.267 364 D HN 0.237 nan 8.370 nan 0.000 0.532 365 P HA -0.091 nan 4.420 nan 0.000 0.218 365 P C 0.914 178.228 177.300 0.023 0.000 1.146 365 P CA 1.123 64.245 63.100 0.037 0.000 0.813 365 P CB 0.319 32.096 31.700 0.129 0.000 0.778 366 A N 0.031 122.865 122.820 0.025 0.000 1.929 366 A HA -0.172 4.105 4.320 -0.070 0.000 0.216 366 A C 2.011 179.603 177.584 0.013 0.000 1.176 366 A CA 1.385 53.436 52.037 0.024 0.000 0.628 366 A CB -0.830 18.182 19.000 0.020 0.000 0.816 366 A HN 0.223 nan 8.150 nan 0.000 0.444 367 E N -0.814 119.390 120.200 0.006 0.000 2.250 367 E HA 0.047 4.355 4.350 -0.070 0.000 0.192 367 E C 1.656 178.287 176.600 0.052 0.000 0.986 367 E CA 0.675 57.084 56.400 0.016 0.000 0.849 367 E CB 0.062 29.779 29.700 0.029 0.000 0.797 367 E HN 0.351 nan 8.360 nan 0.000 0.482 368 V N 0.881 120.761 119.914 -0.056 0.000 2.685 368 V HA -0.063 4.015 4.120 -0.070 0.000 0.244 368 V C 1.042 177.147 176.094 0.019 0.000 1.054 368 V CA 1.135 63.379 62.300 -0.093 0.000 1.076 368 V CB 0.344 31.971 31.823 -0.326 0.000 0.725 368 V HN 0.055 nan 8.190 nan 0.000 0.467 369 E N 0.274 120.502 120.200 0.047 0.000 3.105 369 E HA 0.478 4.786 4.350 -0.070 0.000 0.219 369 E C -0.031 176.633 176.600 0.107 0.000 1.064 369 E CA -0.082 56.373 56.400 0.090 0.000 1.342 369 E CB 0.392 30.152 29.700 0.101 0.000 1.295 369 E HN 0.509 nan 8.360 nan 0.000 0.438 370 A N 1.319 124.226 122.820 0.146 0.000 2.340 370 A HA 0.537 4.815 4.320 -0.070 0.000 0.268 370 A C -2.153 175.557 177.584 0.211 0.000 1.100 370 A CA -1.437 50.702 52.037 0.170 0.000 0.803 370 A CB -0.006 19.102 19.000 0.180 0.000 1.043 370 A HN 0.187 nan 8.150 nan 0.000 0.488 371 P HA 0.094 nan 4.420 nan 0.000 0.258 371 P C -2.430 174.982 177.300 0.186 0.000 1.172 371 P CA -0.232 62.954 63.100 0.142 0.000 0.762 371 P CB -0.249 31.519 31.700 0.114 0.000 0.764 372 P HA 0.210 nan 4.420 nan 0.000 0.279 372 P C -2.449 174.824 177.300 -0.045 0.000 1.239 372 P CA -1.854 61.188 63.100 -0.096 0.000 0.789 372 P CB -0.373 31.274 31.700 -0.090 0.000 0.933 373 P HA 0.024 nan 4.420 nan 0.000 0.266 373 P C -0.219 177.074 177.300 -0.012 0.000 1.195 373 P CA 0.375 63.472 63.100 -0.004 0.000 0.768 373 P CB 0.389 32.088 31.700 -0.003 0.000 0.838 374 Q N 2.121 121.925 119.800 0.007 0.000 2.261 374 Q HA 0.439 4.737 4.340 -0.070 0.000 0.252 374 Q C 0.158 176.155 176.000 -0.006 0.000 0.915 374 Q CA -0.227 55.578 55.803 0.003 0.000 0.915 374 Q CB 1.558 30.302 28.738 0.010 0.000 1.204 374 Q HN 0.449 nan 8.270 nan 0.000 0.421 382 E N 0.854 121.148 120.200 0.157 0.000 2.452 382 E HA -0.214 4.094 4.350 -0.070 0.000 0.155 382 E C -0.064 176.598 176.600 0.103 0.000 1.746 382 E CA 1.041 57.513 56.400 0.119 0.000 0.636 382 E CB -1.369 28.381 29.700 0.083 0.000 1.069 382 E HN 0.553 nan 8.360 nan 0.000 0.335 383 R N -0.203 120.376 120.500 0.131 0.000 2.764 383 R HA 0.714 5.012 4.340 -0.070 0.000 0.276 383 R C -1.047 175.283 176.300 0.051 0.000 1.021 383 R CA -1.148 54.982 56.100 0.050 0.000 0.870 383 R CB 1.660 32.006 30.300 0.076 0.000 1.293 383 R HN 0.075 nan 8.270 nan 0.000 0.469 384 E N 0.898 120.932 120.200 -0.276 0.000 2.354 384 E HA 0.451 4.759 4.350 -0.070 0.000 0.283 384 E C -1.273 174.842 176.600 -0.809 0.000 0.938 384 E CA -0.983 55.269 56.400 -0.247 0.000 0.777 384 E CB 2.410 32.050 29.700 -0.101 0.000 1.222 384 E HN 0.578 nan 8.360 nan 0.000 0.423 385 H N 0.125 118.964 119.070 -0.386 0.000 2.966 385 H HA 0.346 4.860 4.556 -0.070 0.000 0.330 385 H C -0.142 175.029 175.328 -0.263 0.000 1.292 385 H CA -0.529 55.156 56.048 -0.605 0.000 1.127 385 H CB 2.026 30.981 29.762 -1.345 0.000 1.863 385 H HN 0.689 nan 8.280 nan 0.000 0.543 386 T N -1.678 112.856 114.554 -0.033 0.000 2.788 386 T HA 0.298 4.606 4.350 -0.070 0.000 0.280 386 T C 1.857 176.682 174.700 0.208 0.000 0.984 386 T CA -0.685 61.469 62.100 0.091 0.000 0.972 386 T CB 0.628 69.523 68.868 0.044 0.000 1.039 386 T HN 0.478 nan 8.240 nan 0.000 0.530 387 I N 0.523 121.239 120.570 0.243 0.000 2.118 387 I HA -0.195 3.932 4.170 -0.070 0.000 0.241 387 I C 2.931 179.168 176.117 0.200 0.000 1.070 387 I CA 1.682 63.156 61.300 0.291 0.000 1.327 387 I CB -0.361 37.770 38.000 0.218 0.000 1.034 387 I HN 0.743 nan 8.210 nan 0.000 0.405 388 E N 0.477 120.724 120.200 0.078 0.000 2.106 388 E HA -0.215 4.093 4.350 -0.070 0.000 0.192 388 E C 2.059 178.629 176.600 -0.051 0.000 0.984 388 E CA 1.201 57.593 56.400 -0.012 0.000 0.806 388 E CB -0.055 29.628 29.700 -0.029 0.000 0.750 388 E HN 0.590 nan 8.360 nan 0.000 0.458 389 E N -0.286 119.863 120.200 -0.084 0.000 2.072 389 E HA -0.141 4.167 4.350 -0.070 0.000 0.190 389 E C 1.886 178.317 176.600 -0.282 0.000 0.982 389 E CA 0.683 56.937 56.400 -0.244 0.000 0.803 389 E CB -0.189 29.304 29.700 -0.345 0.000 0.755 389 E HN 0.318 nan 8.360 nan 0.000 0.453 390 W N 1.775 123.008 121.300 -0.111 0.000 2.335 390 W HA -0.204 4.414 4.660 -0.070 0.000 0.311 390 W C 2.500 179.016 176.519 -0.004 0.000 1.213 390 W CA 0.944 58.248 57.345 -0.069 0.000 1.274 390 W CB 0.028 29.537 29.460 0.081 0.000 1.148 390 W HN 0.014 nan 8.180 nan 0.000 0.498 391 K N 0.925 121.464 120.400 0.232 0.000 2.032 391 K HA -0.292 3.985 4.320 -0.070 0.000 0.209 391 K C 1.944 178.591 176.600 0.078 0.000 1.048 391 K CA 2.099 58.402 56.287 0.026 0.000 0.927 391 K CB -0.390 31.830 32.500 -0.466 0.000 0.712 391 K HN 0.138 nan 8.250 nan 0.000 0.441 392 E N 0.504 120.691 120.200 -0.020 0.000 2.072 392 E HA -0.174 4.134 4.350 -0.070 0.000 0.191 392 E C 2.109 178.718 176.600 0.014 0.000 0.985 392 E CA 0.946 57.330 56.400 -0.027 0.000 0.801 392 E CB -0.047 29.606 29.700 -0.078 0.000 0.750 392 E HN 0.313 nan 8.360 nan 0.000 0.452 393 L N 0.672 121.876 121.223 -0.031 0.000 1.971 393 L HA -0.253 4.045 4.340 -0.070 0.000 0.215 393 L C 2.620 179.593 176.870 0.172 0.000 1.072 393 L CA 1.446 56.268 54.840 -0.031 0.000 0.758 393 L CB -0.585 41.312 42.059 -0.270 0.000 0.889 393 L HN 0.287 nan 8.230 nan 0.000 0.433 394 I N -1.575 119.163 120.570 0.281 0.000 2.163 394 I HA -0.366 3.762 4.170 -0.070 0.000 0.243 394 I C 2.602 178.803 176.117 0.140 0.000 1.085 394 I CA 1.574 63.089 61.300 0.358 0.000 1.347 394 I CB -0.528 37.767 38.000 0.492 0.000 1.044 394 I HN 0.186 nan 8.210 nan 0.000 0.408 395 Y N 2.156 122.329 120.300 -0.213 0.000 2.097 395 Y HA -0.290 4.218 4.550 -0.070 0.000 0.282 395 Y C 2.599 178.328 175.900 -0.284 0.000 1.152 395 Y CA 1.680 59.390 58.100 -0.651 0.000 1.136 395 Y CB -0.257 37.714 38.460 -0.816 0.000 0.975 395 Y HN -0.024 nan 8.280 nan 0.000 0.498 396 K N -0.261 120.093 120.400 -0.078 0.000 2.059 396 K HA -0.246 4.032 4.320 -0.070 0.000 0.212 396 K C 1.969 178.516 176.600 -0.088 0.000 1.050 396 K CA 1.784 58.022 56.287 -0.082 0.000 0.927 396 K CB -0.220 32.284 32.500 0.006 0.000 0.714 396 K HN 0.345 nan 8.250 nan 0.000 0.447 397 E N 0.566 120.765 120.200 -0.002 0.000 2.031 397 E HA -0.124 4.184 4.350 -0.070 0.000 0.193 397 E C 2.196 178.760 176.600 -0.061 0.000 0.994 397 E CA 0.786 57.189 56.400 0.006 0.000 0.800 397 E CB -0.374 29.370 29.700 0.073 0.000 0.752 397 E HN 0.028 nan 8.360 nan 0.000 0.447 398 V N 1.287 121.142 119.914 -0.098 0.000 2.380 398 V HA -0.275 3.803 4.120 -0.070 0.000 0.251 398 V C 2.254 178.251 176.094 -0.162 0.000 1.063 398 V CA 1.601 63.835 62.300 -0.109 0.000 1.055 398 V CB -0.418 31.332 31.823 -0.121 0.000 0.657 398 V HN 0.274 nan 8.190 nan 0.000 0.455 399 M N -1.509 117.911 119.600 -0.300 0.000 2.476 399 M HA 0.192 4.630 4.480 -0.070 0.000 0.262 399 M C 0.676 176.896 176.300 -0.133 0.000 1.111 399 M CA 0.422 55.563 55.300 -0.264 0.000 1.127 399 M CB -1.045 31.292 32.600 -0.438 0.000 1.376 399 M HN 0.496 nan 8.290 nan 0.000 0.465 400 N N 0.000 118.638 118.700 -0.104 0.000 1.763 400 N HA 0.000 4.698 4.740 -0.070 0.000 0.220 400 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 400 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667