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 3cgf_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLAXXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPPPX XXXXQLDERE HTIEEWKELI DATA SEQUENCE YKEVMN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.303 176.300 0.005 0.000 2.045 45 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 45 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 46 N N 0.920 119.639 118.700 0.032 0.000 2.520 46 N HA 0.092 4.796 4.740 -0.060 0.000 0.273 46 N C 0.983 176.496 175.510 0.006 0.000 1.155 46 N CA 0.375 53.466 53.050 0.068 0.000 0.967 46 N CB 1.207 39.773 38.487 0.132 0.000 1.092 46 N HN 0.229 nan 8.380 nan 0.000 0.457 47 Q N 1.309 121.070 119.800 -0.065 0.000 2.364 47 Q HA -0.010 4.294 4.340 -0.060 0.000 0.209 47 Q C -0.330 175.282 176.000 -0.647 0.000 0.977 47 Q CA 1.121 56.688 55.803 -0.394 0.000 0.885 47 Q CB 0.154 28.539 28.738 -0.588 0.000 0.941 47 Q HN 0.528 nan 8.270 nan 0.000 0.464 48 F N -1.605 118.352 119.950 0.013 0.000 2.746 48 F HA 0.482 4.972 4.527 -0.061 0.000 0.378 48 F C -0.348 175.566 175.800 0.190 0.000 1.165 48 F CA -1.293 56.734 58.000 0.044 0.000 1.089 48 F CB 0.969 39.949 39.000 -0.033 0.000 1.439 48 F HN -0.105 nan 8.300 nan 0.000 0.516 49 Y N -2.378 118.049 120.300 0.210 0.000 2.741 49 Y HA 0.730 5.244 4.550 -0.061 0.000 0.339 49 Y C -1.678 174.307 175.900 0.141 0.000 1.226 49 Y CA -1.667 56.512 58.100 0.131 0.000 1.072 49 Y CB 0.855 39.361 38.460 0.078 0.000 1.331 49 Y HN 0.390 nan 8.280 nan 0.000 0.453 50 S N 0.945 116.694 115.700 0.082 0.000 2.542 50 S HA 0.860 5.294 4.470 -0.060 0.000 0.293 50 S C -1.172 173.484 174.600 0.093 0.000 1.089 50 S CA -0.414 57.784 58.200 -0.003 0.000 0.961 50 S CB 1.849 65.086 63.200 0.062 0.000 1.062 50 S HN 1.348 nan 8.310 nan 0.000 0.483 51 V N -0.195 119.762 119.914 0.071 0.000 2.932 51 V HA 0.672 4.756 4.120 -0.060 0.000 0.307 51 V C -1.270 174.906 176.094 0.136 0.000 1.147 51 V CA -1.151 61.224 62.300 0.125 0.000 0.951 51 V CB 1.782 33.690 31.823 0.142 0.000 1.031 51 V HN 0.656 nan 8.190 nan 0.000 0.426 52 E N 2.004 122.275 120.200 0.117 0.000 2.152 52 E HA 0.568 4.882 4.350 -0.060 0.000 0.285 52 E C -0.678 175.987 176.600 0.108 0.000 1.043 52 E CA -0.093 56.378 56.400 0.119 0.000 0.839 52 E CB 1.600 31.353 29.700 0.087 0.000 1.069 52 E HN 0.661 nan 8.360 nan 0.000 0.399 53 V N 4.203 124.209 119.914 0.153 0.000 2.293 53 V HA 0.495 4.579 4.120 -0.060 0.000 0.275 53 V C 1.215 177.374 176.094 0.108 0.000 1.021 53 V CA 0.460 62.811 62.300 0.085 0.000 0.815 53 V CB 0.460 32.262 31.823 -0.035 0.000 1.025 53 V HN 0.952 nan 8.190 nan 0.000 0.448 54 G N 4.234 113.073 108.800 0.065 0.000 5.229 54 G HA2 -0.293 3.631 3.960 -0.060 0.000 0.250 54 G HA3 -0.293 3.631 3.960 -0.060 0.000 0.250 54 G C 0.543 175.482 174.900 0.065 0.000 1.380 54 G CA 0.888 46.025 45.100 0.061 0.000 0.933 54 G HN 0.572 nan 8.290 nan 0.000 0.731 55 D N -0.476 119.973 120.400 0.082 0.000 2.042 55 D HA 0.169 4.772 4.640 -0.060 0.000 0.351 55 D C 1.337 177.678 176.300 0.068 0.000 1.053 55 D CA 0.916 54.954 54.000 0.063 0.000 0.903 55 D CB 0.250 41.080 40.800 0.050 0.000 1.749 55 D HN 0.765 nan 8.370 nan 0.000 0.537 56 S N 0.025 115.780 115.700 0.092 0.000 2.652 56 S HA 0.513 4.946 4.470 -0.060 0.000 0.270 56 S C 0.156 174.833 174.600 0.129 0.000 1.243 56 S CA -0.173 58.068 58.200 0.069 0.000 0.999 56 S CB 1.984 65.193 63.200 0.016 0.000 0.973 56 S HN -0.136 nan 8.310 nan 0.000 0.544 57 T N 2.184 116.781 114.554 0.072 0.000 2.756 57 T HA 0.462 4.776 4.350 -0.060 0.000 0.290 57 T C -1.104 173.674 174.700 0.130 0.000 0.985 57 T CA -0.168 62.006 62.100 0.123 0.000 0.955 57 T CB -0.270 68.641 68.868 0.072 0.000 0.930 57 T HN 0.449 nan 8.240 nan 0.000 0.451 58 F N 2.583 122.581 119.950 0.080 0.000 2.411 58 F HA 0.333 4.824 4.527 -0.061 0.000 0.355 58 F C 1.148 176.956 175.800 0.013 0.000 1.117 58 F CA -0.437 57.650 58.000 0.146 0.000 1.139 58 F CB 1.242 40.317 39.000 0.125 0.000 1.120 58 F HN 0.327 nan 8.300 nan 0.000 0.493 59 T N 4.902 119.515 114.554 0.098 0.000 2.893 59 T HA 0.532 4.846 4.350 -0.060 0.000 0.324 59 T C -0.409 174.141 174.700 -0.250 0.000 1.082 59 T CA -0.541 61.502 62.100 -0.095 0.000 0.983 59 T CB 0.302 69.135 68.868 -0.059 0.000 1.005 59 T HN 0.396 nan 8.240 nan 0.000 0.475 60 V N 1.766 121.586 119.914 -0.156 0.000 3.113 60 V HA 0.709 4.793 4.120 -0.060 0.000 0.316 60 V C 0.059 176.204 176.094 0.084 0.000 1.125 60 V CA -1.506 60.833 62.300 0.066 0.000 1.026 60 V CB 1.151 33.106 31.823 0.220 0.000 1.080 60 V HN 0.650 nan 8.190 nan 0.000 0.444 61 L N 1.628 122.769 121.223 -0.136 0.000 2.467 61 L HA 0.286 4.590 4.340 -0.060 0.000 0.270 61 L C 1.766 178.599 176.870 -0.061 0.000 1.205 61 L CA -0.389 54.210 54.840 -0.403 0.000 0.828 61 L CB 0.340 41.983 42.059 -0.692 0.000 1.101 61 L HN 0.743 nan 8.230 nan 0.000 0.479 62 K N 1.910 122.229 120.400 -0.135 0.000 2.097 62 K HA -0.177 4.106 4.320 -0.060 0.000 0.206 62 K C 1.861 178.364 176.600 -0.161 0.000 1.049 62 K CA 1.523 57.769 56.287 -0.068 0.000 0.933 62 K CB -0.327 32.072 32.500 -0.169 0.000 0.717 62 K HN 0.596 nan 8.250 nan 0.000 0.442 63 R N 0.082 120.367 120.500 -0.359 0.000 2.170 63 R HA -0.136 4.167 4.340 -0.060 0.000 0.242 63 R C 0.143 176.171 176.300 -0.453 0.000 1.145 63 R CA 0.999 56.810 56.100 -0.481 0.000 0.984 63 R CB -0.572 29.315 30.300 -0.689 0.000 0.869 63 R HN 0.038 nan 8.270 nan 0.000 0.455 64 Y N 2.361 122.656 120.300 -0.010 0.000 2.404 64 Y HA 0.337 4.850 4.550 -0.060 0.000 0.344 64 Y C 0.031 176.033 175.900 0.171 0.000 0.970 64 Y CA -0.836 57.298 58.100 0.058 0.000 1.180 64 Y CB 1.031 39.558 38.460 0.111 0.000 1.138 64 Y HN 0.083 nan 8.280 nan 0.000 0.510 65 Q N 1.021 120.984 119.800 0.271 0.000 2.359 65 Q HA 0.314 4.618 4.340 -0.060 0.000 0.275 65 Q C -0.482 175.667 176.000 0.247 0.000 1.082 65 Q CA -1.344 54.612 55.803 0.255 0.000 0.849 65 Q CB 1.872 30.713 28.738 0.172 0.000 1.377 65 Q HN 0.723 nan 8.270 nan 0.000 0.452 66 N N 1.098 119.918 118.700 0.200 0.000 2.556 66 N HA -0.187 4.516 4.740 -0.060 0.000 0.288 66 N C -1.283 174.295 175.510 0.114 0.000 1.226 66 N CA -0.370 52.764 53.050 0.139 0.000 0.719 66 N CB -0.273 38.279 38.487 0.109 0.000 0.923 66 N HN 0.426 nan 8.380 nan 0.000 0.544 67 L N 1.860 123.137 121.223 0.089 0.000 2.349 67 L HA 0.315 4.619 4.340 -0.060 0.000 0.275 67 L C 0.561 177.400 176.870 -0.052 0.000 1.115 67 L CA 0.039 54.875 54.840 -0.007 0.000 0.820 67 L CB 1.319 43.325 42.059 -0.088 0.000 1.135 67 L HN 0.359 nan 8.230 nan 0.000 0.445 68 K N 5.476 125.827 120.400 -0.081 0.000 2.541 68 K HA 0.392 4.676 4.320 -0.060 0.000 0.250 68 K C -2.588 173.945 176.600 -0.112 0.000 0.950 68 K CA -1.697 54.546 56.287 -0.073 0.000 0.805 68 K CB 2.421 34.903 32.500 -0.031 0.000 1.166 68 K HN 0.204 nan 8.250 nan 0.000 0.430 69 P HA 0.005 nan 4.420 nan 0.000 0.264 69 P C 0.458 177.722 177.300 -0.060 0.000 1.236 69 P CA 0.123 63.158 63.100 -0.108 0.000 0.811 69 P CB -0.031 31.628 31.700 -0.069 0.000 0.840 70 I N 0.894 121.431 120.570 -0.055 0.000 3.860 70 I HA 0.447 4.581 4.170 -0.060 0.000 0.319 70 I C 0.585 176.686 176.117 -0.027 0.000 1.279 70 I CA -0.122 61.157 61.300 -0.035 0.000 1.220 70 I CB 0.223 38.204 38.000 -0.031 0.000 1.027 70 I HN 0.308 nan 8.210 nan 0.000 0.428 71 G N 0.301 109.088 108.800 -0.021 0.000 2.322 71 G HA2 0.421 4.345 3.960 -0.060 0.000 0.295 71 G HA3 0.421 4.345 3.960 -0.060 0.000 0.295 71 G C -1.715 173.183 174.900 -0.003 0.000 1.369 71 G CA -0.054 45.036 45.100 -0.017 0.000 0.821 71 G HN 0.126 nan 8.290 nan 0.000 0.536 72 S N -1.347 114.343 115.700 -0.016 0.000 2.562 72 S HA 0.772 5.206 4.470 -0.060 0.000 0.274 72 S C 0.350 174.930 174.600 -0.033 0.000 1.160 72 S CA 0.694 58.887 58.200 -0.012 0.000 0.933 72 S CB 1.127 64.320 63.200 -0.011 0.000 1.100 72 S HN 1.895 nan 8.310 nan 0.000 0.468 73 G N 1.979 110.765 108.800 -0.025 0.000 3.247 73 G HA2 0.699 4.622 3.960 -0.060 0.000 0.163 73 G HA3 0.699 4.622 3.960 -0.060 0.000 0.163 73 G C 0.713 175.608 174.900 -0.009 0.000 1.206 73 G CA 0.123 45.208 45.100 -0.026 0.000 0.918 73 G HN 1.140 nan 8.290 nan 0.000 0.625 74 A N -1.110 121.712 122.820 0.004 0.000 2.108 74 A HA 0.222 4.506 4.320 -0.060 0.000 0.206 74 A C 1.869 179.463 177.584 0.017 0.000 1.212 74 A CA 1.258 53.322 52.037 0.044 0.000 0.843 74 A CB -0.079 18.960 19.000 0.065 0.000 0.902 74 A HN 0.555 nan 8.150 nan 0.000 0.477 75 Q N -0.993 118.766 119.800 -0.068 0.000 2.220 75 Q HA 0.500 4.804 4.340 -0.060 0.000 0.205 75 Q C 0.446 176.310 176.000 -0.227 0.000 0.865 75 Q CA 0.279 55.942 55.803 -0.233 0.000 0.960 75 Q CB 0.300 28.913 28.738 -0.209 0.000 1.097 75 Q HN 0.571 nan 8.270 nan 0.000 0.493 76 G N 0.371 109.087 108.800 -0.141 0.000 2.352 76 G HA2 0.294 4.218 3.960 -0.060 0.000 0.302 76 G HA3 0.294 4.218 3.960 -0.060 0.000 0.302 76 G C -1.823 173.050 174.900 -0.045 0.000 1.370 76 G CA -1.079 43.940 45.100 -0.136 0.000 0.918 76 G HN 0.078 nan 8.290 nan 0.000 0.610 77 I N -0.341 120.234 120.570 0.008 0.000 2.498 77 I HA 0.638 4.772 4.170 -0.060 0.000 0.301 77 I C 0.250 176.513 176.117 0.243 0.000 0.984 77 I CA -1.047 60.339 61.300 0.144 0.000 1.204 77 I CB 1.945 40.111 38.000 0.277 0.000 1.362 77 I HN 0.327 nan 8.210 nan 0.000 0.471 78 V N 4.296 124.295 119.914 0.142 0.000 2.487 78 V HA 0.425 4.509 4.120 -0.060 0.000 0.298 78 V C -0.655 175.432 176.094 -0.013 0.000 1.028 78 V CA -0.464 61.892 62.300 0.092 0.000 0.860 78 V CB 1.559 33.399 31.823 0.029 0.000 0.991 78 V HN 0.838 nan 8.190 nan 0.000 0.427 79 C N 3.833 123.077 119.300 -0.093 0.000 2.435 79 C HA 0.889 5.313 4.460 -0.060 0.000 0.333 79 C C 0.832 175.761 174.990 -0.102 0.000 1.202 79 C CA -0.669 58.227 59.018 -0.203 0.000 1.830 79 C CB 1.339 28.780 27.740 -0.499 0.000 2.326 79 C HN 0.995 nan 8.230 nan 0.000 0.507 80 A N 1.733 124.509 122.820 -0.073 0.000 2.271 80 A HA 0.949 5.232 4.320 -0.060 0.000 0.288 80 A C -0.097 177.485 177.584 -0.003 0.000 1.094 80 A CA 0.202 52.224 52.037 -0.024 0.000 0.828 80 A CB 0.557 19.553 19.000 -0.007 0.000 1.091 80 A HN 1.789 nan 8.150 nan 0.000 0.493 81 A N -0.848 122.003 122.820 0.052 0.000 2.544 81 A HA 0.538 4.822 4.320 -0.060 0.000 0.291 81 A C -1.848 175.869 177.584 0.222 0.000 1.055 81 A CA -0.454 51.658 52.037 0.126 0.000 0.651 81 A CB 0.317 19.388 19.000 0.119 0.000 1.296 81 A HN 1.702 nan 8.150 nan 0.000 0.431 82 Y N 1.226 121.607 120.300 0.134 0.000 2.331 82 Y HA 0.595 5.109 4.550 -0.061 0.000 0.338 82 Y C -0.603 175.417 175.900 0.199 0.000 0.992 82 Y CA -1.097 57.082 58.100 0.131 0.000 1.121 82 Y CB 1.506 40.013 38.460 0.078 0.000 1.184 82 Y HN 0.669 nan 8.280 nan 0.000 0.469 83 D N 4.970 125.131 120.400 -0.399 0.000 2.467 83 D HA 0.348 4.951 4.640 -0.060 0.000 0.220 83 D C 0.729 176.488 176.300 -0.901 0.000 1.103 83 D CA 0.194 53.951 54.000 -0.403 0.000 0.886 83 D CB 1.093 41.906 40.800 0.022 0.000 1.025 83 D HN 0.748 nan 8.370 nan 0.000 0.514 84 A N 3.098 125.365 122.820 -0.922 0.000 2.032 84 A HA -0.143 4.141 4.320 -0.060 0.000 0.221 84 A C 2.029 179.428 177.584 -0.308 0.000 1.165 84 A CA 1.420 53.087 52.037 -0.617 0.000 0.645 84 A CB -0.275 18.562 19.000 -0.271 0.000 0.807 84 A HN 0.489 nan 8.150 nan 0.000 0.453 85 V N -0.979 118.757 119.914 -0.296 0.000 2.283 85 V HA -0.150 3.934 4.120 -0.060 0.000 0.243 85 V C 2.218 178.241 176.094 -0.119 0.000 1.039 85 V CA 1.662 63.852 62.300 -0.184 0.000 1.016 85 V CB -0.588 31.115 31.823 -0.200 0.000 0.650 85 V HN 0.467 nan 8.190 nan 0.000 0.449 86 L N 0.120 121.274 121.223 -0.115 0.000 2.554 86 L HA 0.174 4.477 4.340 -0.060 0.000 0.226 86 L C 0.705 177.575 176.870 -0.000 0.000 1.137 86 L CA 0.863 55.682 54.840 -0.036 0.000 0.863 86 L CB -1.124 40.939 42.059 0.007 0.000 0.985 86 L HN 0.600 nan 8.230 nan 0.000 0.451 87 D N 1.039 121.416 120.400 -0.039 0.000 2.927 87 D HA -0.235 4.369 4.640 -0.060 0.000 0.236 87 D C 0.223 176.693 176.300 0.282 0.000 1.163 87 D CA 0.864 54.973 54.000 0.180 0.000 0.801 87 D CB -0.201 40.700 40.800 0.168 0.000 0.975 87 D HN 0.593 nan 8.370 nan 0.000 0.413 88 R N -0.314 120.382 120.500 0.326 0.000 2.774 88 R HA 0.409 4.713 4.340 -0.060 0.000 0.279 88 R C -1.179 175.317 176.300 0.326 0.000 1.022 88 R CA -1.128 55.144 56.100 0.286 0.000 0.855 88 R CB 0.447 30.835 30.300 0.146 0.000 1.279 88 R HN 0.003 nan 8.270 nan 0.000 0.485 89 N N 0.191 119.035 118.700 0.241 0.000 2.508 89 N HA 0.537 5.241 4.740 -0.060 0.000 0.285 89 N C -0.421 175.165 175.510 0.128 0.000 1.144 89 N CA -0.253 52.920 53.050 0.206 0.000 0.978 89 N CB 2.187 40.758 38.487 0.140 0.000 1.180 89 N HN 0.472 nan 8.380 nan 0.000 0.484 90 V N -2.665 117.310 119.914 0.102 0.000 3.206 90 V HA 0.890 4.974 4.120 -0.060 0.000 0.305 90 V C -0.992 175.104 176.094 0.004 0.000 1.257 90 V CA -1.195 61.132 62.300 0.045 0.000 1.057 90 V CB 1.390 33.232 31.823 0.032 0.000 1.075 90 V HN 0.675 nan 8.190 nan 0.000 0.443 91 A N 2.218 125.027 122.820 -0.018 0.000 2.318 91 A HA 0.907 5.190 4.320 -0.060 0.000 0.324 91 A C -0.632 176.926 177.584 -0.043 0.000 1.170 91 A CA -0.653 51.368 52.037 -0.026 0.000 0.810 91 A CB 0.615 19.607 19.000 -0.014 0.000 1.198 91 A HN 0.885 nan 8.150 nan 0.000 0.484 92 I N 2.240 122.794 120.570 -0.027 0.000 2.378 92 I HA 0.365 4.499 4.170 -0.060 0.000 0.291 92 I C 0.069 176.262 176.117 0.126 0.000 0.992 92 I CA -0.494 60.822 61.300 0.026 0.000 1.154 92 I CB 1.913 39.959 38.000 0.076 0.000 1.315 92 I HN 0.680 nan 8.210 nan 0.000 0.448 93 K N 7.250 127.696 120.400 0.077 0.000 2.274 93 K HA 0.368 4.652 4.320 -0.060 0.000 0.262 93 K C -0.810 175.734 176.600 -0.093 0.000 0.961 93 K CA -0.744 55.570 56.287 0.045 0.000 0.833 93 K CB 1.610 34.097 32.500 -0.021 0.000 1.102 93 K HN 0.516 nan 8.250 nan 0.000 0.436 94 K N 5.498 125.777 120.400 -0.202 0.000 2.253 94 K HA 0.188 4.472 4.320 -0.060 0.000 0.277 94 K C -0.987 175.290 176.600 -0.539 0.000 1.053 94 K CA -0.675 55.198 56.287 -0.690 0.000 0.892 94 K CB 0.645 32.467 32.500 -1.131 0.000 1.102 94 K HN 0.408 nan 8.250 nan 0.000 0.469 95 L N 3.976 124.884 121.223 -0.526 0.000 2.328 95 L HA 0.151 4.454 4.340 -0.060 0.000 0.280 95 L C 0.053 176.683 176.870 -0.400 0.000 1.111 95 L CA 0.327 54.942 54.840 -0.376 0.000 0.909 95 L CB 0.659 42.569 42.059 -0.250 0.000 1.277 95 L HN 0.560 nan 8.230 nan 0.000 0.433 96 S N 4.527 119.985 115.700 -0.403 0.000 2.465 96 S HA 0.192 4.626 4.470 -0.060 0.000 0.280 96 S C 0.599 174.987 174.600 -0.354 0.000 1.232 96 S CA -0.413 57.569 58.200 -0.362 0.000 1.066 96 S CB -0.166 62.844 63.200 -0.316 0.000 0.929 96 S HN 0.546 nan 8.310 nan 0.000 0.494 97 R N 3.680 123.953 120.500 -0.379 0.000 3.022 97 R HA -0.109 4.195 4.340 -0.060 0.000 0.248 97 R C -2.044 173.934 176.300 -0.537 0.000 0.874 97 R CA 0.736 56.480 56.100 -0.592 0.000 0.626 97 R CB -1.375 28.569 30.300 -0.594 0.000 1.255 97 R HN 0.657 nan 8.270 nan 0.000 0.496 98 P HA -0.164 nan 4.420 nan 0.000 0.225 98 P C 0.894 178.176 177.300 -0.030 0.000 1.148 98 P CA 1.239 64.253 63.100 -0.142 0.000 0.779 98 P CB -0.170 31.521 31.700 -0.014 0.000 0.780 99 F N -0.135 119.774 119.950 -0.069 0.000 2.693 99 F HA 0.261 4.752 4.527 -0.061 0.000 0.303 99 F C 2.187 178.003 175.800 0.028 0.000 1.097 99 F CA -0.611 57.392 58.000 0.005 0.000 1.330 99 F CB -1.337 37.728 39.000 0.108 0.000 1.067 99 F HN -0.128 nan 8.300 nan 0.000 0.565 100 Q N 2.416 121.973 119.800 -0.405 0.000 2.297 100 Q HA -0.161 4.143 4.340 -0.060 0.000 0.208 100 Q C -0.421 175.547 176.000 -0.055 0.000 0.981 100 Q CA 1.473 57.119 55.803 -0.262 0.000 0.876 100 Q CB -0.772 27.811 28.738 -0.257 0.000 0.921 100 Q HN 0.725 nan 8.270 nan 0.000 0.446 101 N N -2.272 116.418 118.700 -0.017 0.000 2.598 101 N HA 0.049 4.753 4.740 -0.060 0.000 0.263 101 N C -0.326 175.166 175.510 -0.030 0.000 1.254 101 N CA -0.738 52.315 53.050 0.005 0.000 0.863 101 N CB 0.851 39.303 38.487 -0.057 0.000 1.586 101 N HN -0.125 nan 8.380 nan 0.000 0.491 102 Q N -0.215 119.609 119.800 0.041 0.000 2.197 102 Q HA -0.152 4.152 4.340 -0.060 0.000 0.207 102 Q C 0.723 176.651 176.000 -0.120 0.000 0.984 102 Q CA 2.315 58.117 55.803 -0.001 0.000 0.869 102 Q CB -0.411 28.460 28.738 0.222 0.000 0.906 102 Q HN 0.796 nan 8.270 nan 0.000 0.426 103 T N -0.022 114.480 114.554 -0.087 0.000 2.674 103 T HA -0.172 4.142 4.350 -0.060 0.000 0.265 103 T C 1.541 176.192 174.700 -0.083 0.000 1.039 103 T CA 1.458 63.496 62.100 -0.103 0.000 1.150 103 T CB -0.336 68.430 68.868 -0.171 0.000 0.864 103 T HN 0.482 nan 8.240 nan 0.000 0.427 104 H N 0.117 119.093 119.070 -0.157 0.000 2.395 104 H HA 0.165 4.684 4.556 -0.061 0.000 0.299 104 H C 2.560 177.746 175.328 -0.236 0.000 1.070 104 H CA 0.584 56.530 56.048 -0.170 0.000 1.356 104 H CB 0.011 29.677 29.762 -0.161 0.000 1.401 104 H HN 0.359 nan 8.280 nan 0.000 0.524 105 A N 1.263 123.932 122.820 -0.251 0.000 1.855 105 A HA -0.200 4.084 4.320 -0.060 0.000 0.215 105 A C 2.148 179.263 177.584 -0.781 0.000 1.191 105 A CA 1.694 53.380 52.037 -0.585 0.000 0.613 105 A CB -0.318 17.972 19.000 -1.184 0.000 0.829 105 A HN 0.150 nan 8.150 nan 0.000 0.442 106 K N 0.117 120.019 120.400 -0.830 0.000 2.032 106 K HA -0.192 4.091 4.320 -0.060 0.000 0.209 106 K C 2.133 178.647 176.600 -0.145 0.000 1.048 106 K CA 2.056 58.060 56.287 -0.472 0.000 0.927 106 K CB -0.380 32.023 32.500 -0.161 0.000 0.712 106 K HN 0.328 nan 8.250 nan 0.000 0.441 107 R N 0.241 120.680 120.500 -0.102 0.000 2.080 107 R HA -0.035 4.269 4.340 -0.060 0.000 0.236 107 R C 2.028 178.318 176.300 -0.016 0.000 1.137 107 R CA 2.035 58.121 56.100 -0.023 0.000 0.943 107 R CB -1.065 29.239 30.300 0.008 0.000 0.846 107 R HN 0.258 nan 8.270 nan 0.000 0.431 108 A N -0.372 122.424 122.820 -0.040 0.000 1.841 108 A HA -0.223 4.060 4.320 -0.060 0.000 0.216 108 A C 2.194 179.805 177.584 0.045 0.000 1.199 108 A CA 1.675 53.707 52.037 -0.007 0.000 0.621 108 A CB -1.375 17.620 19.000 -0.008 0.000 0.835 108 A HN 0.589 nan 8.150 nan 0.000 0.445 109 Y N 0.642 120.909 120.300 -0.056 0.000 2.069 109 Y HA -0.338 4.176 4.550 -0.060 0.000 0.278 109 Y C 2.566 178.477 175.900 0.019 0.000 1.175 109 Y CA 2.675 60.792 58.100 0.027 0.000 1.134 109 Y CB -0.552 37.971 38.460 0.104 0.000 0.965 109 Y HN 0.360 nan 8.280 nan 0.000 0.498 110 R N 0.427 120.917 120.500 -0.017 0.000 2.094 110 R HA -0.249 4.055 4.340 -0.060 0.000 0.239 110 R C 2.492 178.684 176.300 -0.181 0.000 1.137 110 R CA 2.134 58.164 56.100 -0.115 0.000 0.943 110 R CB -0.584 29.719 30.300 0.005 0.000 0.850 110 R HN 0.663 nan 8.270 nan 0.000 0.433 111 E N 0.053 120.215 120.200 -0.063 0.000 2.077 111 E HA -0.229 4.085 4.350 -0.060 0.000 0.193 111 E C 1.980 178.544 176.600 -0.059 0.000 0.989 111 E CA 1.268 57.676 56.400 0.014 0.000 0.800 111 E CB -0.167 29.595 29.700 0.103 0.000 0.746 111 E HN 0.336 nan 8.360 nan 0.000 0.452 112 L N 0.792 121.963 121.223 -0.086 0.000 2.046 112 L HA -0.152 4.152 4.340 -0.060 0.000 0.208 112 L C 2.288 179.059 176.870 -0.166 0.000 1.077 112 L CA 1.376 56.163 54.840 -0.088 0.000 0.747 112 L CB -0.469 41.556 42.059 -0.058 0.000 0.896 112 L HN 0.085 nan 8.230 nan 0.000 0.432 113 V N -0.407 119.324 119.914 -0.306 0.000 2.229 113 V HA -0.298 3.786 4.120 -0.060 0.000 0.243 113 V C 2.504 178.423 176.094 -0.291 0.000 1.042 113 V CA 2.066 64.169 62.300 -0.328 0.000 1.000 113 V CB -0.628 30.909 31.823 -0.477 0.000 0.637 113 V HN 0.412 nan 8.190 nan 0.000 0.446 114 L N -0.927 120.040 121.223 -0.427 0.000 2.127 114 L HA -0.235 4.068 4.340 -0.060 0.000 0.211 114 L C 2.451 179.005 176.870 -0.527 0.000 1.089 114 L CA 1.656 56.122 54.840 -0.623 0.000 0.757 114 L CB -0.473 40.868 42.059 -1.196 0.000 0.899 114 L HN 0.364 nan 8.230 nan 0.000 0.434 115 M N -0.689 118.734 119.600 -0.295 0.000 2.557 115 M HA -0.126 4.318 4.480 -0.060 0.000 0.259 115 M C 1.787 178.113 176.300 0.043 0.000 1.086 115 M CA 1.330 56.676 55.300 0.076 0.000 1.096 115 M CB 0.096 32.816 32.600 0.200 0.000 1.424 115 M HN 0.139 nan 8.290 nan 0.000 0.488 116 K N -1.158 119.220 120.400 -0.036 0.000 2.308 116 K HA 0.004 4.288 4.320 -0.060 0.000 0.197 116 K C 1.980 178.574 176.600 -0.010 0.000 1.049 116 K CA 0.892 57.172 56.287 -0.012 0.000 0.991 116 K CB 0.293 32.775 32.500 -0.030 0.000 0.836 116 K HN 0.541 nan 8.250 nan 0.000 0.500 117 C N -0.503 118.772 119.300 -0.042 0.000 2.524 117 C HA 0.218 4.641 4.460 -0.060 0.000 0.284 117 C C 1.245 176.251 174.990 0.028 0.000 1.346 117 C CA -0.632 58.374 59.018 -0.020 0.000 1.739 117 C CB -0.422 27.285 27.740 -0.054 0.000 2.119 117 C HN -0.135 nan 8.230 nan 0.000 0.501 118 V N 3.577 123.514 119.914 0.038 0.000 2.637 118 V HA 0.239 4.323 4.120 -0.060 0.000 0.296 118 V C -0.293 175.919 176.094 0.196 0.000 1.046 118 V CA 0.838 63.233 62.300 0.158 0.000 1.066 118 V CB 0.650 32.607 31.823 0.223 0.000 0.968 118 V HN 0.730 nan 8.190 nan 0.000 0.483 119 N N 2.730 121.578 118.700 0.247 0.000 2.577 119 N HA 0.402 5.106 4.740 -0.060 0.000 0.275 119 N C -1.121 174.411 175.510 0.036 0.000 1.091 119 N CA -0.447 52.682 53.050 0.133 0.000 0.843 119 N CB 0.813 39.353 38.487 0.088 0.000 1.295 119 N HN 0.834 nan 8.380 nan 0.000 0.530 120 H N 0.485 119.480 119.070 -0.126 0.000 2.985 120 H HA 0.366 4.885 4.556 -0.061 0.000 0.360 120 H C 0.541 175.774 175.328 -0.158 0.000 1.221 120 H CA -0.730 55.139 56.048 -0.298 0.000 1.121 120 H CB 1.538 31.050 29.762 -0.418 0.000 1.854 120 H HN 0.384 nan 8.280 nan 0.000 0.551 121 K N 0.785 120.781 120.400 -0.673 0.000 2.296 121 K HA 0.045 4.329 4.320 -0.060 0.000 0.200 121 K C -0.157 176.343 176.600 -0.165 0.000 1.048 121 K CA 1.306 57.378 56.287 -0.358 0.000 0.966 121 K CB 0.169 32.433 32.500 -0.393 0.000 0.754 121 K HN 0.411 nan 8.250 nan 0.000 0.466 122 N N 0.776 119.504 118.700 0.047 0.000 2.321 122 N HA 0.193 4.896 4.740 -0.060 0.000 0.242 122 N C -1.228 174.304 175.510 0.036 0.000 1.141 122 N CA -0.149 52.934 53.050 0.056 0.000 0.864 122 N CB 0.753 39.260 38.487 0.033 0.000 1.100 122 N HN 0.076 nan 8.380 nan 0.000 0.510 123 I N 1.567 122.168 120.570 0.052 0.000 2.517 123 I HA 0.221 4.355 4.170 -0.060 0.000 0.280 123 I C -0.032 176.084 176.117 -0.000 0.000 1.061 123 I CA -1.203 60.098 61.300 0.002 0.000 1.091 123 I CB 0.834 38.882 38.000 0.079 0.000 1.205 123 I HN 0.016 nan 8.210 nan 0.000 0.459 124 I N 5.330 125.873 120.570 -0.045 0.000 3.359 124 I HA -0.259 3.875 4.170 -0.060 0.000 0.356 124 I C 0.570 176.701 176.117 0.024 0.000 1.184 124 I CA 1.160 62.445 61.300 -0.024 0.000 1.514 124 I CB 0.356 38.328 38.000 -0.046 0.000 1.274 124 I HN 0.554 nan 8.210 nan 0.000 0.488 125 S N 8.013 123.728 115.700 0.025 0.000 2.513 125 S HA 0.435 4.869 4.470 -0.060 0.000 0.276 125 S C -0.463 174.168 174.600 0.051 0.000 1.254 125 S CA -0.724 57.502 58.200 0.044 0.000 1.053 125 S CB 1.210 64.427 63.200 0.029 0.000 0.958 125 S HN 0.574 nan 8.310 nan 0.000 0.491 126 L N 4.913 126.176 121.223 0.067 0.000 2.283 126 L HA 0.356 4.659 4.340 -0.060 0.000 0.287 126 L C 0.434 177.345 176.870 0.068 0.000 1.073 126 L CA 0.198 55.078 54.840 0.067 0.000 0.822 126 L CB -0.231 41.873 42.059 0.074 0.000 1.186 126 L HN 0.760 nan 8.230 nan 0.000 0.436 127 L N 3.504 124.772 121.223 0.074 0.000 2.084 127 L HA 0.200 4.504 4.340 -0.060 0.000 0.202 127 L C 0.430 177.375 176.870 0.124 0.000 1.074 127 L CA 0.426 55.322 54.840 0.093 0.000 0.757 127 L CB -0.139 41.983 42.059 0.105 0.000 0.918 127 L HN 0.717 nan 8.230 nan 0.000 0.444 128 N N -1.512 117.280 118.700 0.153 0.000 2.484 128 N HA 0.427 5.131 4.740 -0.060 0.000 0.269 128 N C -1.612 174.026 175.510 0.214 0.000 1.237 128 N CA -0.328 52.850 53.050 0.213 0.000 0.838 128 N CB 2.299 40.985 38.487 0.332 0.000 1.593 128 N HN -0.248 nan 8.380 nan 0.000 0.485 129 V N 2.782 122.831 119.914 0.225 0.000 2.656 129 V HA 0.795 4.879 4.120 -0.060 0.000 0.307 129 V C -0.893 175.391 176.094 0.317 0.000 1.051 129 V CA -0.589 61.813 62.300 0.170 0.000 0.893 129 V CB 0.973 32.855 31.823 0.098 0.000 0.999 129 V HN 0.662 nan 8.190 nan 0.000 0.426 130 F N 0.979 121.066 119.950 0.229 0.000 2.779 130 F HA 0.856 5.347 4.527 -0.060 0.000 0.316 130 F C -0.819 175.174 175.800 0.321 0.000 1.164 130 F CA -0.862 57.294 58.000 0.260 0.000 0.924 130 F CB 2.014 41.201 39.000 0.312 0.000 1.348 130 F HN 0.449 nan 8.300 nan 0.000 0.467 131 T N 2.027 116.965 114.554 0.640 0.000 3.109 131 T HA 0.407 4.720 4.350 -0.060 0.000 0.311 131 T C -2.297 172.522 174.700 0.199 0.000 1.011 131 T CA -1.476 60.909 62.100 0.475 0.000 1.026 131 T CB 1.694 70.840 68.868 0.464 0.000 1.047 131 T HN 0.588 nan 8.240 nan 0.000 0.448 132 P HA -0.073 nan 4.420 nan 0.000 0.223 132 P C 0.135 177.219 177.300 -0.361 0.000 1.144 132 P CA 0.714 63.292 63.100 -0.870 0.000 0.783 132 P CB 0.308 31.621 31.700 -0.645 0.000 0.771 133 Q N -0.014 119.775 119.800 -0.017 0.000 2.293 133 Q HA 0.134 4.438 4.340 -0.060 0.000 0.251 133 Q C 1.457 177.529 176.000 0.119 0.000 0.930 133 Q CA 0.087 55.934 55.803 0.074 0.000 0.893 133 Q CB 0.673 29.519 28.738 0.179 0.000 1.215 133 Q HN -0.099 nan 8.270 nan 0.000 0.425 134 K N 0.270 120.726 120.400 0.094 0.000 2.262 134 K HA 0.076 4.360 4.320 -0.060 0.000 0.200 134 K C 0.534 177.211 176.600 0.129 0.000 1.049 134 K CA 0.748 57.106 56.287 0.118 0.000 0.979 134 K CB 0.242 32.795 32.500 0.089 0.000 0.773 134 K HN 0.855 nan 8.250 nan 0.000 0.474 135 T N -2.268 112.319 114.554 0.055 0.000 2.864 135 T HA 0.298 4.612 4.350 -0.060 0.000 0.289 135 T C 0.775 175.277 174.700 -0.330 0.000 1.082 135 T CA -0.866 61.222 62.100 -0.020 0.000 1.009 135 T CB 1.224 70.085 68.868 -0.011 0.000 1.234 135 T HN -0.121 nan 8.240 nan 0.000 0.526 136 L N 0.364 121.326 121.223 -0.434 0.000 2.275 136 L HA 0.153 4.457 4.340 -0.060 0.000 0.215 136 L C 2.069 178.765 176.870 -0.291 0.000 1.119 136 L CA 1.844 56.274 54.840 -0.683 0.000 0.790 136 L CB -1.145 40.720 42.059 -0.322 0.000 0.919 136 L HN 0.788 nan 8.230 nan 0.000 0.443 137 E N -0.255 119.856 120.200 -0.147 0.000 2.112 137 E HA -0.106 4.208 4.350 -0.060 0.000 0.190 137 E C 1.980 178.561 176.600 -0.031 0.000 0.979 137 E CA 1.218 57.579 56.400 -0.065 0.000 0.814 137 E CB -0.031 29.649 29.700 -0.034 0.000 0.762 137 E HN 0.604 nan 8.360 nan 0.000 0.460 138 E N -0.091 120.092 120.200 -0.028 0.000 2.385 138 E HA -0.016 4.297 4.350 -0.060 0.000 0.194 138 E C -0.049 176.583 176.600 0.055 0.000 1.013 138 E CA -0.343 56.065 56.400 0.013 0.000 0.866 138 E CB -0.017 29.694 29.700 0.018 0.000 0.832 138 E HN 0.106 nan 8.360 nan 0.000 0.500 139 F N 2.253 122.092 119.950 -0.186 0.000 2.579 139 F HA -0.207 4.283 4.527 -0.061 0.000 0.397 139 F C 0.975 176.795 175.800 0.032 0.000 1.027 139 F CA 1.035 58.933 58.000 -0.171 0.000 1.217 139 F CB 0.370 39.075 39.000 -0.491 0.000 0.986 139 F HN -0.082 nan 8.300 nan 0.000 0.551 140 Q N 1.789 121.405 119.800 -0.305 0.000 2.485 140 Q HA 0.114 4.417 4.340 -0.060 0.000 0.228 140 Q C -0.755 175.042 176.000 -0.338 0.000 0.763 140 Q CA -0.035 55.605 55.803 -0.271 0.000 0.959 140 Q CB 0.857 29.537 28.738 -0.098 0.000 1.314 140 Q HN 0.604 nan 8.270 nan 0.000 0.508 141 D N -0.053 120.231 120.400 -0.193 0.000 2.477 141 D HA 0.478 5.082 4.640 -0.060 0.000 0.234 141 D C -0.992 175.332 176.300 0.039 0.000 1.048 141 D CA -0.518 53.380 54.000 -0.170 0.000 0.959 141 D CB 2.812 43.480 40.800 -0.220 0.000 1.408 141 D HN -0.176 nan 8.370 nan 0.000 0.496 142 V N 1.414 121.255 119.914 -0.122 0.000 2.525 142 V HA 0.238 4.322 4.120 -0.060 0.000 0.299 142 V C -1.404 174.501 176.094 -0.315 0.000 1.034 142 V CA -0.690 61.608 62.300 -0.003 0.000 0.863 142 V CB 1.264 33.152 31.823 0.108 0.000 0.999 142 V HN 0.398 nan 8.190 nan 0.000 0.423 143 Y N 5.083 125.152 120.300 -0.385 0.000 2.353 143 Y HA 0.560 5.073 4.550 -0.061 0.000 0.340 143 Y C 0.177 175.795 175.900 -0.471 0.000 0.972 143 Y CA -0.691 57.057 58.100 -0.587 0.000 1.157 143 Y CB 1.333 39.050 38.460 -1.238 0.000 1.157 143 Y HN 0.379 nan 8.280 nan 0.000 0.495 144 L N 5.187 126.318 121.223 -0.154 0.000 2.265 144 L HA 0.491 4.794 4.340 -0.060 0.000 0.289 144 L C -0.731 176.113 176.870 -0.044 0.000 1.033 144 L CA -0.906 53.890 54.840 -0.072 0.000 0.814 144 L CB 0.980 43.014 42.059 -0.043 0.000 1.203 144 L HN 0.326 nan 8.230 nan 0.000 0.423 145 V N 5.213 125.117 119.914 -0.016 0.000 2.398 145 V HA 0.515 4.599 4.120 -0.060 0.000 0.286 145 V C 0.244 176.342 176.094 0.006 0.000 1.026 145 V CA -0.225 62.051 62.300 -0.040 0.000 0.868 145 V CB 1.621 33.408 31.823 -0.059 0.000 0.982 145 V HN 0.775 nan 8.190 nan 0.000 0.443 146 M N 2.875 122.471 119.600 -0.007 0.000 2.744 146 M HA 0.526 4.970 4.480 -0.060 0.000 0.283 146 M C -0.289 176.020 176.300 0.015 0.000 1.275 146 M CA -0.838 54.472 55.300 0.016 0.000 0.796 146 M CB 1.833 34.440 32.600 0.012 0.000 1.739 146 M HN 0.712 nan 8.290 nan 0.000 0.454 147 E N 1.129 121.341 120.200 0.021 0.000 2.373 147 E HA 0.354 4.668 4.350 -0.060 0.000 0.267 147 E C -1.262 175.345 176.600 0.011 0.000 1.032 147 E CA -0.618 55.795 56.400 0.023 0.000 0.889 147 E CB 1.034 30.745 29.700 0.019 0.000 0.984 147 E HN 0.456 nan 8.360 nan 0.000 0.425 148 L N 4.030 125.263 121.223 0.018 0.000 2.260 148 L HA 0.225 4.529 4.340 -0.060 0.000 0.289 148 L C -0.509 176.363 176.870 0.004 0.000 1.057 148 L CA -0.312 54.534 54.840 0.010 0.000 0.811 148 L CB 0.888 42.961 42.059 0.023 0.000 1.184 148 L HN 0.670 nan 8.230 nan 0.000 0.429 149 M N 2.509 122.104 119.600 -0.009 0.000 2.154 149 M HA 0.251 4.695 4.480 -0.060 0.000 0.251 149 M C 0.783 177.076 176.300 -0.013 0.000 1.200 149 M CA -0.071 55.219 55.300 -0.015 0.000 0.967 149 M CB 0.332 32.914 32.600 -0.029 0.000 1.362 149 M HN 0.498 nan 8.290 nan 0.000 0.522 150 D N -0.411 119.980 120.400 -0.016 0.000 2.324 150 D HA 0.379 4.983 4.640 -0.060 0.000 0.212 150 D C 0.087 176.377 176.300 -0.018 0.000 0.984 150 D CA 0.598 54.590 54.000 -0.013 0.000 0.885 150 D CB 0.653 41.447 40.800 -0.010 0.000 0.996 150 D HN 0.536 nan 8.370 nan 0.000 0.505 151 A N -0.151 122.654 122.820 -0.025 0.000 2.557 151 A HA 0.382 4.665 4.320 -0.060 0.000 0.292 151 A C -1.156 176.405 177.584 -0.037 0.000 1.139 151 A CA -0.688 51.332 52.037 -0.028 0.000 0.665 151 A CB 1.137 20.123 19.000 -0.024 0.000 1.285 151 A HN -0.009 nan 8.150 nan 0.000 0.433 152 N N -0.424 118.253 118.700 -0.037 0.000 2.495 152 N HA 0.375 5.079 4.740 -0.060 0.000 0.280 152 N C 0.556 176.036 175.510 -0.050 0.000 1.168 152 N CA -0.604 52.418 53.050 -0.046 0.000 0.978 152 N CB 1.100 39.563 38.487 -0.040 0.000 1.191 152 N HN 0.591 nan 8.380 nan 0.000 0.497 153 L N 1.541 122.724 121.223 -0.067 0.000 2.217 153 L HA -0.096 4.207 4.340 -0.060 0.000 0.211 153 L C 2.129 178.968 176.870 -0.051 0.000 1.107 153 L CA 0.653 55.450 54.840 -0.072 0.000 0.783 153 L CB -0.101 41.894 42.059 -0.107 0.000 0.919 153 L HN 0.741 nan 8.230 nan 0.000 0.442 154 C N -0.172 119.102 119.300 -0.043 0.000 2.422 154 C HA -0.174 4.249 4.460 -0.060 0.000 0.279 154 C C 2.654 177.641 174.990 -0.006 0.000 1.305 154 C CA 0.769 59.777 59.018 -0.016 0.000 1.757 154 C CB -0.793 26.943 27.740 -0.007 0.000 1.962 154 C HN 0.590 nan 8.230 nan 0.000 0.499 155 Q N -0.312 119.479 119.800 -0.015 0.000 2.137 155 Q HA -0.075 4.229 4.340 -0.060 0.000 0.198 155 Q C 2.277 178.274 176.000 -0.006 0.000 0.960 155 Q CA 1.116 56.912 55.803 -0.012 0.000 0.847 155 Q CB -0.256 28.471 28.738 -0.018 0.000 0.915 155 Q HN 0.544 nan 8.270 nan 0.000 0.448 156 V N 1.398 121.306 119.914 -0.010 0.000 2.427 156 V HA -0.225 3.859 4.120 -0.060 0.000 0.248 156 V C 2.157 178.264 176.094 0.022 0.000 1.051 156 V CA 1.395 63.694 62.300 -0.002 0.000 1.048 156 V CB -0.401 31.411 31.823 -0.019 0.000 0.666 156 V HN 0.343 nan 8.190 nan 0.000 0.456 157 I N -0.137 120.447 120.570 0.022 0.000 2.286 157 I HA -0.284 3.849 4.170 -0.060 0.000 0.248 157 I C 2.192 178.391 176.117 0.136 0.000 1.115 157 I CA 1.420 62.757 61.300 0.061 0.000 1.392 157 I CB -0.324 37.700 38.000 0.039 0.000 1.065 157 I HN 0.397 nan 8.210 nan 0.000 0.418 158 Q N 1.100 120.938 119.800 0.063 0.000 2.452 158 Q HA 0.025 4.329 4.340 -0.060 0.000 0.214 158 Q C 0.024 175.998 176.000 -0.043 0.000 0.966 158 Q CA 0.369 56.182 55.803 0.018 0.000 0.964 158 Q CB -0.172 28.559 28.738 -0.011 0.000 0.992 158 Q HN 0.565 nan 8.270 nan 0.000 0.517 159 M N -2.370 117.241 119.600 0.019 0.000 2.575 159 M HA 0.470 4.914 4.480 -0.060 0.000 0.284 159 M C -1.233 175.128 176.300 0.103 0.000 1.253 159 M CA -0.984 54.306 55.300 -0.018 0.000 0.861 159 M CB 1.947 34.543 32.600 -0.007 0.000 1.733 159 M HN -0.219 nan 8.290 nan 0.000 0.462 160 E N 1.983 122.203 120.200 0.034 0.000 2.316 160 E HA 0.522 4.835 4.350 -0.060 0.000 0.275 160 E C -1.356 175.283 176.600 0.065 0.000 1.029 160 E CA -0.249 56.215 56.400 0.105 0.000 0.871 160 E CB 1.384 31.109 29.700 0.042 0.000 1.022 160 E HN 0.467 nan 8.360 nan 0.000 0.418 161 L N 3.340 124.599 121.223 0.059 0.000 2.346 161 L HA 0.239 4.543 4.340 -0.060 0.000 0.274 161 L C 0.282 177.156 176.870 0.008 0.000 1.007 161 L CA -0.936 53.926 54.840 0.037 0.000 0.818 161 L CB 1.549 43.635 42.059 0.045 0.000 1.284 161 L HN 0.573 nan 8.230 nan 0.000 0.424 162 D N 0.298 120.713 120.400 0.025 0.000 2.344 162 D HA 0.009 4.612 4.640 -0.060 0.000 0.244 162 D C 0.604 176.945 176.300 0.069 0.000 1.134 162 D CA -0.440 53.568 54.000 0.012 0.000 0.930 162 D CB 0.968 41.812 40.800 0.072 0.000 1.175 162 D HN 0.519 nan 8.370 nan 0.000 0.437 163 H N 0.131 119.340 119.070 0.232 0.000 2.426 163 H HA -0.161 4.364 4.556 -0.052 0.000 0.298 163 H C 1.790 177.239 175.328 0.203 0.000 1.107 163 H CA 1.652 57.868 56.048 0.281 0.000 1.298 163 H CB 0.059 30.013 29.762 0.320 0.000 1.377 163 H HN 0.708 nan 8.280 nan 0.000 0.519 164 E N 1.215 121.612 120.200 0.328 0.000 2.031 164 E HA -0.162 4.152 4.350 -0.060 0.000 0.193 164 E C 2.281 179.084 176.600 0.339 0.000 0.994 164 E CA 0.854 57.478 56.400 0.373 0.000 0.800 164 E CB 0.141 30.020 29.700 0.297 0.000 0.752 164 E HN 0.366 nan 8.360 nan 0.000 0.447 165 R N -0.150 120.468 120.500 0.198 0.000 2.092 165 R HA -0.055 4.249 4.340 -0.060 0.000 0.231 165 R C 2.537 178.892 176.300 0.092 0.000 1.119 165 R CA 1.515 57.687 56.100 0.120 0.000 0.970 165 R CB -0.295 30.057 30.300 0.087 0.000 0.864 165 R HN 0.334 nan 8.270 nan 0.000 0.440 166 M N 0.853 120.527 119.600 0.124 0.000 2.117 166 M HA -0.166 4.278 4.480 -0.060 0.000 0.262 166 M C 2.096 178.468 176.300 0.121 0.000 1.065 166 M CA 2.044 57.421 55.300 0.129 0.000 1.114 166 M CB 0.038 32.765 32.600 0.212 0.000 1.361 166 M HN 0.173 nan 8.290 nan 0.000 0.408 167 S N -0.756 114.994 115.700 0.084 0.000 2.387 167 S HA -0.178 4.255 4.470 -0.060 0.000 0.226 167 S C 1.861 176.453 174.600 -0.013 0.000 1.026 167 S CA 0.764 58.943 58.200 -0.035 0.000 0.972 167 S CB -1.054 61.986 63.200 -0.266 0.000 0.814 167 S HN 0.663 nan 8.310 nan 0.000 0.477 168 Y N 2.570 122.637 120.300 -0.387 0.000 2.224 168 Y HA 0.093 4.606 4.550 -0.063 0.000 0.289 168 Y C 1.885 177.566 175.900 -0.365 0.000 1.146 168 Y CA 0.803 58.365 58.100 -0.896 0.000 1.182 168 Y CB -0.595 37.110 38.460 -1.258 0.000 0.983 168 Y HN 0.218 nan 8.280 nan 0.000 0.524 169 L N -0.996 120.069 121.223 -0.262 0.000 1.994 169 L HA -0.251 4.052 4.340 -0.060 0.000 0.208 169 L C 2.407 179.155 176.870 -0.204 0.000 1.071 169 L CA 0.823 55.497 54.840 -0.276 0.000 0.745 169 L CB -0.762 41.213 42.059 -0.139 0.000 0.892 169 L HN 0.200 nan 8.230 nan 0.000 0.431 170 L N -0.951 120.223 121.223 -0.081 0.000 2.127 170 L HA -0.267 4.036 4.340 -0.060 0.000 0.211 170 L C 2.566 179.429 176.870 -0.012 0.000 1.089 170 L CA 1.874 56.699 54.840 -0.026 0.000 0.757 170 L CB -1.170 40.932 42.059 0.071 0.000 0.899 170 L HN 0.350 nan 8.230 nan 0.000 0.434 171 Y N 1.327 121.551 120.300 -0.128 0.000 2.200 171 Y HA -0.237 4.278 4.550 -0.058 0.000 0.290 171 Y C 2.693 178.510 175.900 -0.139 0.000 1.137 171 Y CA 1.585 59.639 58.100 -0.076 0.000 1.163 171 Y CB -0.213 38.219 38.460 -0.045 0.000 0.988 171 Y HN 0.268 nan 8.280 nan 0.000 0.518 172 Q N -0.492 119.033 119.800 -0.458 0.000 2.119 172 Q HA -0.184 4.120 4.340 -0.060 0.000 0.201 172 Q C 2.414 178.206 176.000 -0.346 0.000 0.972 172 Q CA 1.702 57.202 55.803 -0.506 0.000 0.847 172 Q CB -0.232 28.208 28.738 -0.497 0.000 0.903 172 Q HN 0.542 nan 8.270 nan 0.000 0.433 173 M N 0.362 119.801 119.600 -0.268 0.000 2.108 173 M HA -0.190 4.254 4.480 -0.060 0.000 0.261 173 M C 1.997 178.174 176.300 -0.205 0.000 1.066 173 M CA 1.487 56.659 55.300 -0.213 0.000 1.107 173 M CB -0.069 32.431 32.600 -0.168 0.000 1.356 173 M HN 0.210 nan 8.290 nan 0.000 0.406 174 L N -1.671 119.438 121.223 -0.190 0.000 2.131 174 L HA -0.189 4.114 4.340 -0.060 0.000 0.206 174 L C 2.644 179.389 176.870 -0.207 0.000 1.087 174 L CA 0.452 55.200 54.840 -0.153 0.000 0.767 174 L CB -0.566 41.461 42.059 -0.053 0.000 0.917 174 L HN 0.454 nan 8.230 nan 0.000 0.441 175 C N 0.362 119.465 119.300 -0.329 0.000 2.413 175 C HA -0.137 4.286 4.460 -0.060 0.000 0.276 175 C C 2.878 177.722 174.990 -0.244 0.000 1.236 175 C CA 1.249 60.081 59.018 -0.311 0.000 1.735 175 C CB -1.150 26.278 27.740 -0.520 0.000 2.031 175 C HN 0.663 nan 8.230 nan 0.000 0.474 176 G N 0.151 108.793 108.800 -0.263 0.000 2.414 176 G HA2 -0.105 3.819 3.960 -0.060 0.000 0.215 176 G HA3 -0.105 3.819 3.960 -0.060 0.000 0.215 176 G C 1.507 176.222 174.900 -0.309 0.000 1.188 176 G CA 1.016 45.899 45.100 -0.361 0.000 0.783 176 G HN 0.583 nan 8.290 nan 0.000 0.537 177 I N 0.771 121.175 120.570 -0.277 0.000 2.399 177 I HA -0.204 3.930 4.170 -0.060 0.000 0.254 177 I C 2.637 178.467 176.117 -0.479 0.000 1.146 177 I CA 1.426 62.507 61.300 -0.366 0.000 1.412 177 I CB -0.122 37.665 38.000 -0.354 0.000 1.076 177 I HN 0.143 nan 8.210 nan 0.000 0.432 178 K N 0.875 121.103 120.400 -0.286 0.000 2.002 178 K HA -0.261 4.022 4.320 -0.060 0.000 0.209 178 K C 2.194 178.747 176.600 -0.078 0.000 1.048 178 K CA 1.822 58.025 56.287 -0.141 0.000 0.930 178 K CB -0.417 32.047 32.500 -0.060 0.000 0.714 178 K HN 0.297 nan 8.250 nan 0.000 0.438 179 H N -0.551 118.352 119.070 -0.277 0.000 2.321 179 H HA -0.028 4.491 4.556 -0.061 0.000 0.300 179 H C 1.640 176.913 175.328 -0.091 0.000 1.087 179 H CA 1.935 57.845 56.048 -0.231 0.000 1.319 179 H CB -0.294 29.126 29.762 -0.570 0.000 1.379 179 H HN 0.135 nan 8.280 nan 0.000 0.501 180 L N 0.135 121.320 121.223 -0.062 0.000 2.043 180 L HA -0.228 4.075 4.340 -0.060 0.000 0.212 180 L C 2.224 179.151 176.870 0.095 0.000 1.075 180 L CA 1.995 56.851 54.840 0.026 0.000 0.752 180 L CB -0.886 41.214 42.059 0.068 0.000 0.891 180 L HN 0.517 nan 8.230 nan 0.000 0.432 181 H N -1.988 117.079 119.070 -0.004 0.000 2.357 181 H HA -0.103 4.416 4.556 -0.061 0.000 0.301 181 H C 2.301 177.619 175.328 -0.015 0.000 1.082 181 H CA 1.079 57.136 56.048 0.014 0.000 1.342 181 H CB 0.113 29.895 29.762 0.033 0.000 1.389 181 H HN 0.454 nan 8.280 nan 0.000 0.511 182 S N 0.568 116.312 115.700 0.073 0.000 2.474 182 S HA -0.008 4.426 4.470 -0.060 0.000 0.235 182 S C 1.951 176.511 174.600 -0.067 0.000 0.997 182 S CA 0.579 58.777 58.200 -0.004 0.000 0.949 182 S CB 0.084 63.264 63.200 -0.033 0.000 0.766 182 S HN 0.398 nan 8.310 nan 0.000 0.517 183 A N 0.506 123.260 122.820 -0.109 0.000 2.337 183 A HA 0.618 4.901 4.320 -0.060 0.000 0.227 183 A C 1.606 179.177 177.584 -0.023 0.000 1.259 183 A CA 0.256 52.229 52.037 -0.106 0.000 0.870 183 A CB -1.134 17.771 19.000 -0.159 0.000 0.927 183 A HN 1.453 nan 8.150 nan 0.000 0.497 184 G N -0.664 108.146 108.800 0.017 0.000 2.148 184 G HA2 -0.237 3.686 3.960 -0.060 0.000 0.254 184 G HA3 -0.237 3.686 3.960 -0.060 0.000 0.254 184 G C 0.038 174.977 174.900 0.065 0.000 0.981 184 G CA 0.527 45.648 45.100 0.036 0.000 0.670 184 G HN 0.515 nan 8.290 nan 0.000 0.528 185 I N 0.428 121.057 120.570 0.098 0.000 2.412 185 I HA 0.575 4.709 4.170 -0.060 0.000 0.296 185 I C 0.313 176.566 176.117 0.227 0.000 0.987 185 I CA -0.975 60.406 61.300 0.135 0.000 1.180 185 I CB 1.740 39.828 38.000 0.145 0.000 1.340 185 I HN -0.061 nan 8.210 nan 0.000 0.455 186 I N 5.581 126.262 120.570 0.184 0.000 2.521 186 I HA 0.159 4.293 4.170 -0.060 0.000 0.277 186 I C 1.125 177.316 176.117 0.123 0.000 1.054 186 I CA -0.473 60.951 61.300 0.205 0.000 1.117 186 I CB 1.103 39.161 38.000 0.097 0.000 1.217 186 I HN 0.720 nan 8.210 nan 0.000 0.469 187 H N 6.226 125.359 119.070 0.104 0.000 2.296 187 H HA -0.198 4.322 4.556 -0.060 0.000 0.291 187 H C 1.104 176.427 175.328 -0.008 0.000 1.074 187 H CA 2.608 58.685 56.048 0.048 0.000 1.176 187 H CB 0.360 30.139 29.762 0.028 0.000 1.357 187 H HN 0.561 nan 8.280 nan 0.000 0.520 188 R N -0.782 119.826 120.500 0.181 0.000 3.922 188 R HA -0.200 4.103 4.340 -0.060 0.000 0.447 188 R C -0.480 175.916 176.300 0.161 0.000 1.035 188 R CA 1.138 57.273 56.100 0.059 0.000 1.289 188 R CB -1.257 28.935 30.300 -0.179 0.000 1.906 188 R HN 0.421 nan 8.270 nan 0.000 0.540 189 D N -0.162 120.443 120.400 0.342 0.000 3.007 189 D HA 0.228 4.832 4.640 -0.060 0.000 0.363 189 D C -0.760 175.693 176.300 0.255 0.000 1.474 189 D CA -0.231 53.946 54.000 0.296 0.000 0.767 189 D CB 0.459 41.387 40.800 0.213 0.000 1.227 189 D HN 0.087 nan 8.370 nan 0.000 0.471 190 L N 1.737 122.987 121.223 0.046 0.000 2.367 190 L HA 0.396 4.700 4.340 -0.060 0.000 0.275 190 L C 0.164 176.942 176.870 -0.154 0.000 1.129 190 L CA 0.284 54.978 54.840 -0.244 0.000 0.839 190 L CB 0.621 42.484 42.059 -0.327 0.000 1.133 190 L HN 0.099 nan 8.230 nan 0.000 0.453 191 K N 2.287 122.535 120.400 -0.253 0.000 2.536 191 K HA 0.448 4.732 4.320 -0.060 0.000 0.269 191 K C -2.571 173.793 176.600 -0.394 0.000 0.965 191 K CA -1.779 54.231 56.287 -0.462 0.000 0.860 191 K CB 1.237 33.601 32.500 -0.227 0.000 1.423 191 K HN -0.019 nan 8.250 nan 0.000 0.438 192 P HA -0.337 nan 4.420 nan 0.000 0.217 192 P C 1.115 178.318 177.300 -0.161 0.000 1.158 192 P CA 2.238 65.178 63.100 -0.267 0.000 0.887 192 P CB 0.038 31.614 31.700 -0.207 0.000 0.792 193 S N -0.854 114.774 115.700 -0.121 0.000 2.359 193 S HA -0.168 4.265 4.470 -0.060 0.000 0.224 193 S C 1.624 176.173 174.600 -0.084 0.000 1.035 193 S CA 1.440 59.595 58.200 -0.076 0.000 1.018 193 S CB -1.516 61.660 63.200 -0.041 0.000 0.876 193 S HN 0.139 nan 8.310 nan 0.000 0.448 194 N N 1.537 120.180 118.700 -0.095 0.000 2.571 194 N HA 0.215 4.919 4.740 -0.060 0.000 0.189 194 N C -0.119 175.314 175.510 -0.128 0.000 1.154 194 N CA 0.439 53.435 53.050 -0.090 0.000 0.907 194 N CB -0.312 38.140 38.487 -0.059 0.000 0.977 194 N HN 0.542 nan 8.380 nan 0.000 0.449 195 I N 0.705 121.189 120.570 -0.143 0.000 2.433 195 I HA 0.281 4.415 4.170 -0.060 0.000 0.292 195 I C -0.197 175.849 176.117 -0.119 0.000 1.001 195 I CA -1.154 60.055 61.300 -0.151 0.000 1.119 195 I CB 2.015 39.908 38.000 -0.178 0.000 1.289 195 I HN -0.270 nan 8.210 nan 0.000 0.438 196 V N 4.718 124.567 119.914 -0.109 0.000 2.769 196 V HA 0.879 4.962 4.120 -0.060 0.000 0.312 196 V C -0.422 175.620 176.094 -0.086 0.000 1.061 196 V CA -0.699 61.550 62.300 -0.086 0.000 0.931 196 V CB 1.784 33.566 31.823 -0.069 0.000 1.010 196 V HN 0.588 nan 8.190 nan 0.000 0.433 197 V N 0.643 120.514 119.914 -0.071 0.000 3.040 197 V HA 0.736 4.819 4.120 -0.060 0.000 0.312 197 V C -0.435 175.633 176.094 -0.043 0.000 1.115 197 V CA -0.785 61.475 62.300 -0.067 0.000 0.998 197 V CB 1.945 33.725 31.823 -0.072 0.000 1.042 197 V HN 1.167 nan 8.190 nan 0.000 0.433 198 K N 0.800 121.179 120.400 -0.034 0.000 2.416 198 K HA 0.567 4.850 4.320 -0.060 0.000 0.244 198 K C 1.147 177.742 176.600 -0.007 0.000 1.044 198 K CA -0.070 56.207 56.287 -0.016 0.000 0.972 198 K CB 1.812 34.307 32.500 -0.009 0.000 1.286 198 K HN 0.811 nan 8.250 nan 0.000 0.500 199 S N 1.036 116.736 115.700 -0.000 0.000 2.395 199 S HA -0.129 4.305 4.470 -0.060 0.000 0.225 199 S C 0.994 175.603 174.600 0.014 0.000 1.027 199 S CA 1.282 59.485 58.200 0.004 0.000 0.965 199 S CB -0.211 62.991 63.200 0.004 0.000 0.812 199 S HN 0.769 nan 8.310 nan 0.000 0.482 200 D N 0.398 120.810 120.400 0.019 0.000 2.378 200 D HA -0.021 4.583 4.640 -0.060 0.000 0.227 200 D C 0.705 177.040 176.300 0.059 0.000 1.012 200 D CA 0.209 54.227 54.000 0.031 0.000 0.905 200 D CB -0.683 40.136 40.800 0.032 0.000 0.895 200 D HN 0.323 nan 8.370 nan 0.000 0.532 201 C N 0.003 119.330 119.300 0.047 0.000 4.741 201 C HA -0.175 4.249 4.460 -0.060 0.000 0.252 201 C C 0.824 175.838 174.990 0.041 0.000 1.314 201 C CA 0.804 59.858 59.018 0.060 0.000 1.567 201 C CB -2.845 24.966 27.740 0.119 0.000 1.662 201 C HN 0.703 nan 8.230 nan 0.000 0.684 202 T N -0.412 114.161 114.554 0.031 0.000 2.930 202 T HA 0.431 4.744 4.350 -0.060 0.000 0.306 202 T C -0.385 174.240 174.700 -0.125 0.000 1.045 202 T CA -0.129 61.943 62.100 -0.046 0.000 1.134 202 T CB 1.656 70.518 68.868 -0.010 0.000 0.961 202 T HN 0.779 nan 8.240 nan 0.000 0.545 203 L N 1.407 122.501 121.223 -0.214 0.000 2.346 203 L HA 0.771 5.074 4.340 -0.060 0.000 0.274 203 L C -0.648 176.123 176.870 -0.165 0.000 1.007 203 L CA -0.936 53.787 54.840 -0.195 0.000 0.818 203 L CB 1.748 43.654 42.059 -0.254 0.000 1.284 203 L HN 0.755 nan 8.230 nan 0.000 0.424 204 K N 4.370 124.689 120.400 -0.135 0.000 2.502 204 K HA 0.571 4.855 4.320 -0.060 0.000 0.257 204 K C -1.425 175.096 176.600 -0.133 0.000 0.938 204 K CA -0.519 55.698 56.287 -0.116 0.000 0.819 204 K CB 2.606 35.055 32.500 -0.085 0.000 1.333 204 K HN 0.473 nan 8.250 nan 0.000 0.434 205 I N 3.620 124.103 120.570 -0.145 0.000 2.428 205 I HA 0.168 4.302 4.170 -0.060 0.000 0.296 205 I C 0.909 176.908 176.117 -0.196 0.000 0.985 205 I CA -0.406 60.784 61.300 -0.184 0.000 1.260 205 I CB 1.139 39.009 38.000 -0.217 0.000 1.389 205 I HN 0.509 nan 8.210 nan 0.000 0.484 206 L N 2.799 123.912 121.223 -0.183 0.000 2.130 206 L HA 0.052 4.356 4.340 -0.060 0.000 0.200 206 L C 0.668 177.374 176.870 -0.273 0.000 1.075 206 L CA 0.571 55.307 54.840 -0.173 0.000 0.768 206 L CB -0.279 41.719 42.059 -0.101 0.000 0.933 206 L HN 0.697 nan 8.230 nan 0.000 0.451 207 D N -1.269 119.002 120.400 -0.214 0.000 2.569 207 D HA 0.146 4.750 4.640 -0.060 0.000 0.266 207 D C -0.275 175.738 176.300 -0.477 0.000 1.164 207 D CA -0.500 53.348 54.000 -0.254 0.000 1.071 207 D CB 1.234 42.021 40.800 -0.022 0.000 1.183 207 D HN -0.030 nan 8.370 nan 0.000 0.613 208 F N -0.831 119.051 119.950 -0.114 0.000 2.735 208 F HA 0.479 4.970 4.527 -0.060 0.000 0.304 208 F C 1.484 176.888 175.800 -0.660 0.000 1.119 208 F CA 0.130 57.980 58.000 -0.249 0.000 1.280 208 F CB 0.530 39.472 39.000 -0.097 0.000 0.994 208 F HN 0.767 nan 8.300 nan 0.000 0.520 209 G N 0.537 108.758 108.800 -0.965 0.000 2.642 209 G HA2 -0.214 3.710 3.960 -0.060 0.000 0.231 209 G HA3 -0.214 3.710 3.960 -0.060 0.000 0.231 209 G C -0.177 174.599 174.900 -0.206 0.000 1.338 209 G CA -0.720 43.945 45.100 -0.725 0.000 0.883 209 G HN -0.007 nan 8.290 nan 0.000 0.570 210 L N 0.131 121.287 121.223 -0.112 0.000 2.739 210 L HA 0.789 5.093 4.340 -0.060 0.000 0.175 210 L C 1.584 178.452 176.870 -0.003 0.000 1.140 210 L CA 0.857 55.679 54.840 -0.030 0.000 1.033 210 L CB -0.903 41.152 42.059 -0.007 0.000 1.834 210 L HN 1.950 nan 8.230 nan 0.000 0.498 218 F N 3.171 123.095 119.950 -0.044 0.000 2.518 218 F HA 0.637 5.128 4.527 -0.060 0.000 0.359 218 F C 0.248 175.993 175.800 -0.093 0.000 1.118 218 F CA 0.073 58.038 58.000 -0.058 0.000 1.287 218 F CB 0.697 39.668 39.000 -0.048 0.000 1.132 218 F HN 0.310 nan 8.300 nan 0.000 0.587 219 M N 8.503 127.625 119.600 -0.796 0.000 1.996 219 M HA 0.164 4.608 4.480 -0.060 0.000 0.268 219 M C -0.623 175.116 176.300 -0.934 0.000 0.888 219 M CA -0.237 54.634 55.300 -0.715 0.000 0.939 219 M CB 1.303 33.670 32.600 -0.388 0.000 1.736 219 M HN 0.750 nan 8.290 nan 0.000 0.407 220 M N 3.953 122.932 119.600 -1.035 0.000 3.442 220 M HA 0.113 4.557 4.480 -0.060 0.000 0.232 220 M C -0.172 175.927 176.300 -0.335 0.000 1.508 220 M CA 0.479 55.394 55.300 -0.642 0.000 1.647 220 M CB -0.424 31.994 32.600 -0.302 0.000 1.126 220 M HN 0.603 nan 8.290 nan 0.000 0.557 221 T N -0.573 113.799 114.554 -0.303 0.000 2.907 221 T HA 0.664 4.978 4.350 -0.060 0.000 0.290 221 T C -2.004 172.569 174.700 -0.211 0.000 1.066 221 T CA -1.184 60.791 62.100 -0.209 0.000 1.012 221 T CB 1.062 69.835 68.868 -0.159 0.000 1.184 221 T HN 0.276 nan 8.240 nan 0.000 0.522 222 P HA 0.231 nan 4.420 nan 0.000 0.227 222 P C -0.823 176.143 177.300 -0.556 0.000 1.161 222 P CA 0.509 63.334 63.100 -0.458 0.000 0.788 222 P CB 0.015 31.333 31.700 -0.637 0.000 0.822 223 Y N -0.937 119.331 120.300 -0.053 0.000 2.429 223 Y HA 0.290 4.803 4.550 -0.060 0.000 0.342 223 Y C 0.877 176.744 175.900 -0.055 0.000 1.004 223 Y CA -2.005 56.069 58.100 -0.043 0.000 1.075 223 Y CB 0.791 39.234 38.460 -0.028 0.000 1.214 223 Y HN -0.363 nan 8.280 nan 0.000 0.455 224 V N 1.582 121.588 119.914 0.152 0.000 3.681 224 V HA 0.352 4.435 4.120 -0.060 0.000 0.298 224 V C -0.010 176.091 176.094 0.011 0.000 1.097 224 V CA -0.836 61.488 62.300 0.041 0.000 1.125 224 V CB 0.103 31.940 31.823 0.023 0.000 1.140 224 V HN 0.478 nan 8.190 nan 0.000 0.476 225 V N -0.864 119.026 119.914 -0.039 0.000 2.823 225 V HA 0.435 4.519 4.120 -0.060 0.000 0.312 225 V C -0.010 176.022 176.094 -0.102 0.000 1.072 225 V CA -0.520 61.752 62.300 -0.047 0.000 0.937 225 V CB 1.800 33.594 31.823 -0.049 0.000 1.013 225 V HN 0.973 nan 8.190 nan 0.000 0.430 226 T N 3.553 118.059 114.554 -0.079 0.000 2.817 226 T HA 0.404 4.718 4.350 -0.060 0.000 0.293 226 T C 0.784 175.414 174.700 -0.117 0.000 0.964 226 T CA -0.329 61.671 62.100 -0.167 0.000 1.085 226 T CB 0.890 69.766 68.868 0.014 0.000 0.921 226 T HN 0.732 nan 8.240 nan 0.000 0.502 227 R N 0.986 121.318 120.500 -0.281 0.000 2.487 227 R HA 0.174 4.478 4.340 -0.060 0.000 0.272 227 R C 0.931 177.316 176.300 0.140 0.000 0.928 227 R CA -0.128 55.978 56.100 0.009 0.000 1.077 227 R CB 0.051 30.354 30.300 0.006 0.000 1.265 227 R HN 0.490 nan 8.270 nan 0.000 0.537 228 Y N 0.200 120.559 120.300 0.099 0.000 2.241 228 Y HA -0.211 4.302 4.550 -0.061 0.000 0.286 228 Y C 1.094 176.916 175.900 -0.130 0.000 1.166 228 Y CA 0.798 58.838 58.100 -0.101 0.000 1.203 228 Y CB -0.584 37.598 38.460 -0.463 0.000 0.977 228 Y HN 0.080 nan 8.280 nan 0.000 0.529 229 Y N -0.400 120.151 120.300 0.418 0.000 2.532 229 Y HA 0.272 4.786 4.550 -0.061 0.000 0.283 229 Y C 0.599 176.781 175.900 0.470 0.000 1.181 229 Y CA -0.941 57.399 58.100 0.401 0.000 1.256 229 Y CB -0.298 38.306 38.460 0.239 0.000 1.112 229 Y HN -0.171 nan 8.280 nan 0.000 0.521 230 R N 0.971 121.774 120.500 0.506 0.000 2.490 230 R HA 0.575 4.879 4.340 -0.060 0.000 0.278 230 R C 0.279 176.712 176.300 0.222 0.000 1.069 230 R CA -0.359 55.956 56.100 0.359 0.000 1.080 230 R CB 0.692 31.149 30.300 0.261 0.000 1.030 230 R HN 0.206 nan 8.270 nan 0.000 0.491 231 A N 3.901 126.709 122.820 -0.020 0.000 2.351 231 A HA 0.243 4.527 4.320 -0.060 0.000 0.257 231 A C -1.667 175.607 177.584 -0.516 0.000 1.087 231 A CA -1.431 50.246 52.037 -0.600 0.000 0.798 231 A CB 0.150 19.029 19.000 -0.202 0.000 1.033 231 A HN 0.524 nan 8.150 nan 0.000 0.488 232 P HA -0.216 nan 4.420 nan 0.000 0.216 232 P C 1.205 178.403 177.300 -0.170 0.000 1.153 232 P CA 1.698 64.611 63.100 -0.312 0.000 0.858 232 P CB 0.075 31.645 31.700 -0.217 0.000 0.789 233 E N -0.493 119.647 120.200 -0.099 0.000 2.333 233 E HA -0.093 4.220 4.350 -0.060 0.000 0.198 233 E C 1.667 178.239 176.600 -0.047 0.000 1.007 233 E CA 1.110 57.497 56.400 -0.021 0.000 0.845 233 E CB -1.072 28.666 29.700 0.063 0.000 0.766 233 E HN 0.158 nan 8.360 nan 0.000 0.507 234 V N 1.224 121.080 119.914 -0.096 0.000 2.575 234 V HA -0.054 4.030 4.120 -0.060 0.000 0.242 234 V C 2.392 178.344 176.094 -0.235 0.000 1.045 234 V CA 0.613 62.861 62.300 -0.086 0.000 1.065 234 V CB -0.227 31.571 31.823 -0.041 0.000 0.717 234 V HN 0.131 nan 8.190 nan 0.000 0.467 235 I N 0.056 120.403 120.570 -0.372 0.000 2.286 235 I HA -0.220 3.913 4.170 -0.060 0.000 0.248 235 I C 1.862 177.616 176.117 -0.605 0.000 1.115 235 I CA 1.760 62.602 61.300 -0.763 0.000 1.392 235 I CB -0.162 37.543 38.000 -0.492 0.000 1.065 235 I HN 0.242 nan 8.210 nan 0.000 0.418 236 L N 0.185 121.184 121.223 -0.374 0.000 2.640 236 L HA 0.350 4.654 4.340 -0.060 0.000 0.230 236 L C 0.777 177.530 176.870 -0.196 0.000 1.123 236 L CA -0.123 54.533 54.840 -0.306 0.000 0.900 236 L CB -0.148 41.692 42.059 -0.364 0.000 1.146 236 L HN 0.339 nan 8.230 nan 0.000 0.484 237 G N 1.369 110.081 108.800 -0.147 0.000 2.920 237 G HA2 -0.264 3.660 3.960 -0.060 0.000 0.210 237 G HA3 -0.264 3.660 3.960 -0.060 0.000 0.210 237 G C -0.007 174.845 174.900 -0.080 0.000 0.806 237 G CA 0.150 45.206 45.100 -0.073 0.000 0.853 237 G HN 0.310 nan 8.290 nan 0.000 0.333 238 M N 1.114 120.687 119.600 -0.046 0.000 2.112 238 M HA 0.357 4.801 4.480 -0.060 0.000 0.397 238 M C 0.967 177.235 176.300 -0.053 0.000 0.854 238 M CA 0.540 55.797 55.300 -0.071 0.000 1.097 238 M CB 1.257 33.803 32.600 -0.091 0.000 2.136 238 M HN 2.251 nan 8.290 nan 0.000 0.720 239 G N 1.927 110.714 108.800 -0.021 0.000 3.019 239 G HA2 -0.172 3.751 3.960 -0.060 0.000 0.686 239 G HA3 -0.172 3.751 3.960 -0.060 0.000 0.686 239 G C -1.172 173.695 174.900 -0.055 0.000 1.056 239 G CA -0.521 44.504 45.100 -0.125 0.000 0.774 239 G HN 0.424 nan 8.290 nan 0.000 0.583 240 Y N -0.067 120.230 120.300 -0.005 0.000 2.876 240 Y HA 0.944 5.457 4.550 -0.061 0.000 0.318 240 Y C 0.308 176.208 175.900 -0.000 0.000 1.275 240 Y CA -0.658 57.445 58.100 0.006 0.000 1.144 240 Y CB 1.252 39.722 38.460 0.018 0.000 1.376 240 Y HN 1.052 nan 8.280 nan 0.000 0.589 241 K N -2.066 118.515 120.400 0.302 0.000 2.680 241 K HA 0.281 4.565 4.320 -0.060 0.000 0.293 241 K C -0.042 176.621 176.600 0.105 0.000 1.054 241 K CA -0.641 55.735 56.287 0.147 0.000 0.852 241 K CB 1.071 33.602 32.500 0.051 0.000 1.546 241 K HN 0.438 nan 8.250 nan 0.000 0.385 242 E N 1.655 121.818 120.200 -0.062 0.000 2.119 242 E HA -0.306 4.008 4.350 -0.060 0.000 0.221 242 E C 1.196 177.816 176.600 0.034 0.000 1.062 242 E CA 2.466 58.697 56.400 -0.281 0.000 0.894 242 E CB -1.049 28.534 29.700 -0.195 0.000 0.785 242 E HN 0.854 nan 8.360 nan 0.000 0.472 243 N N 1.817 120.590 118.700 0.120 0.000 2.680 243 N HA -0.090 4.614 4.740 -0.060 0.000 0.197 243 N C 1.439 177.074 175.510 0.209 0.000 1.288 243 N CA 0.565 53.726 53.050 0.185 0.000 0.924 243 N CB -0.112 38.469 38.487 0.156 0.000 1.025 243 N HN 0.116 nan 8.380 nan 0.000 0.447 244 V N 0.291 120.323 119.914 0.196 0.000 2.809 244 V HA -0.113 3.971 4.120 -0.060 0.000 0.256 244 V C 1.185 177.420 176.094 0.234 0.000 1.080 244 V CA 1.548 63.964 62.300 0.193 0.000 1.102 244 V CB -0.286 31.618 31.823 0.135 0.000 0.705 244 V HN 0.151 nan 8.190 nan 0.000 0.475 245 D N -0.100 120.448 120.400 0.246 0.000 2.249 245 D HA -0.008 4.596 4.640 -0.060 0.000 0.205 245 D C 2.100 178.525 176.300 0.208 0.000 0.962 245 D CA 0.688 54.822 54.000 0.224 0.000 0.860 245 D CB 0.081 41.010 40.800 0.214 0.000 0.955 245 D HN 0.362 nan 8.370 nan 0.000 0.505 246 I N 0.778 121.482 120.570 0.224 0.000 2.264 246 I HA -0.233 3.900 4.170 -0.060 0.000 0.248 246 I C 2.319 178.569 176.117 0.221 0.000 1.111 246 I CA 0.794 62.203 61.300 0.181 0.000 1.382 246 I CB -0.899 37.206 38.000 0.176 0.000 1.060 246 I HN 0.297 nan 8.210 nan 0.000 0.418 247 W N 1.909 123.282 121.300 0.121 0.000 2.363 247 W HA -0.218 4.406 4.660 -0.060 0.000 0.296 247 W C 2.435 179.064 176.519 0.183 0.000 1.212 247 W CA 1.677 59.112 57.345 0.150 0.000 1.260 247 W CB -0.165 29.386 29.460 0.150 0.000 1.131 247 W HN 0.099 nan 8.180 nan 0.000 0.530 248 S N 0.750 116.651 115.700 0.334 0.000 2.368 248 S HA -0.174 4.259 4.470 -0.060 0.000 0.224 248 S C 1.830 176.481 174.600 0.085 0.000 1.029 248 S CA 1.576 59.924 58.200 0.247 0.000 0.988 248 S CB -0.729 62.596 63.200 0.210 0.000 0.838 248 S HN 0.114 nan 8.310 nan 0.000 0.462 249 V N 1.720 121.657 119.914 0.037 0.000 2.407 249 V HA -0.131 3.953 4.120 -0.060 0.000 0.248 249 V C 2.552 178.619 176.094 -0.044 0.000 1.055 249 V CA 1.886 64.174 62.300 -0.019 0.000 1.049 249 V CB -1.370 30.444 31.823 -0.015 0.000 0.662 249 V HN 0.599 nan 8.190 nan 0.000 0.455 250 G N -1.844 106.912 108.800 -0.073 0.000 2.421 250 G HA2 -0.219 3.705 3.960 -0.060 0.000 0.217 250 G HA3 -0.219 3.705 3.960 -0.060 0.000 0.217 250 G C 1.655 176.467 174.900 -0.147 0.000 1.143 250 G CA 1.075 46.095 45.100 -0.132 0.000 0.784 250 G HN 0.531 nan 8.290 nan 0.000 0.541 251 C N 0.115 119.336 119.300 -0.133 0.000 2.446 251 C HA 0.212 4.636 4.460 -0.060 0.000 0.279 251 C C 2.752 177.798 174.990 0.094 0.000 1.366 251 C CA 0.137 59.139 59.018 -0.028 0.000 1.763 251 C CB -0.725 27.116 27.740 0.168 0.000 1.929 251 C HN 0.469 nan 8.230 nan 0.000 0.509 252 I N -0.059 120.551 120.570 0.068 0.000 2.339 252 I HA -0.172 3.962 4.170 -0.060 0.000 0.245 252 I C 2.601 178.689 176.117 -0.048 0.000 1.096 252 I CA 1.239 62.547 61.300 0.014 0.000 1.408 252 I CB -0.515 37.438 38.000 -0.079 0.000 1.092 252 I HN 0.273 nan 8.210 nan 0.000 0.423 253 M N 0.957 120.511 119.600 -0.076 0.000 2.202 253 M HA -0.166 4.277 4.480 -0.060 0.000 0.262 253 M C 2.068 178.247 176.300 -0.202 0.000 1.063 253 M CA 2.197 57.432 55.300 -0.110 0.000 1.097 253 M CB -0.405 32.134 32.600 -0.101 0.000 1.382 253 M HN 0.306 nan 8.290 nan 0.000 0.413 254 G N -0.534 108.140 108.800 -0.209 0.000 2.403 254 G HA2 -0.216 3.708 3.960 -0.060 0.000 0.216 254 G HA3 -0.216 3.708 3.960 -0.060 0.000 0.216 254 G C 1.331 176.171 174.900 -0.099 0.000 1.154 254 G CA 0.725 45.683 45.100 -0.238 0.000 0.784 254 G HN 0.608 nan 8.290 nan 0.000 0.538 255 E N -0.331 119.817 120.200 -0.086 0.000 2.158 255 E HA 0.040 4.354 4.350 -0.060 0.000 0.191 255 E C 2.451 178.951 176.600 -0.167 0.000 0.982 255 E CA 0.172 56.523 56.400 -0.081 0.000 0.823 255 E CB -0.105 29.603 29.700 0.014 0.000 0.766 255 E HN 0.407 nan 8.360 nan 0.000 0.468 256 M N -0.137 119.360 119.600 -0.172 0.000 2.358 256 M HA -0.130 4.314 4.480 -0.060 0.000 0.264 256 M C 1.841 177.868 176.300 -0.454 0.000 1.064 256 M CA 0.773 55.944 55.300 -0.214 0.000 1.093 256 M CB 0.287 32.819 32.600 -0.113 0.000 1.401 256 M HN 0.058 nan 8.290 nan 0.000 0.440 257 V N -0.813 118.823 119.914 -0.463 0.000 2.490 257 V HA -0.063 4.020 4.120 -0.060 0.000 0.238 257 V C 2.161 177.906 176.094 -0.582 0.000 1.056 257 V CA 1.150 63.103 62.300 -0.579 0.000 1.075 257 V CB -0.473 31.003 31.823 -0.579 0.000 0.746 257 V HN 0.372 nan 8.190 nan 0.000 0.479 258 R N -1.263 119.062 120.500 -0.293 0.000 2.189 258 R HA -0.122 4.181 4.340 -0.060 0.000 0.218 258 R C 0.847 177.098 176.300 -0.082 0.000 1.074 258 R CA 0.866 56.888 56.100 -0.131 0.000 0.991 258 R CB -0.024 30.264 30.300 -0.020 0.000 0.883 258 R HN 0.651 nan 8.270 nan 0.000 0.457 259 H N -1.854 117.179 119.070 -0.062 0.000 2.992 259 H HA -0.163 4.357 4.556 -0.060 0.000 0.266 259 H C -0.821 174.472 175.328 -0.059 0.000 1.200 259 H CA 1.446 57.459 56.048 -0.057 0.000 1.135 259 H CB -1.285 28.441 29.762 -0.060 0.000 1.282 259 H HN 0.097 nan 8.280 nan 0.000 0.351 260 K N 0.204 120.605 120.400 0.001 0.000 2.525 260 K HA 0.437 4.721 4.320 -0.060 0.000 0.254 260 K C -0.376 176.157 176.600 -0.112 0.000 0.934 260 K CA -0.662 55.597 56.287 -0.047 0.000 0.802 260 K CB 1.360 33.822 32.500 -0.062 0.000 1.295 260 K HN 0.134 nan 8.250 nan 0.000 0.433 261 I N 6.416 126.899 120.570 -0.144 0.000 2.872 261 I HA -0.193 3.941 4.170 -0.060 0.000 0.287 261 I C 1.013 176.924 176.117 -0.343 0.000 1.197 261 I CA -0.092 61.060 61.300 -0.247 0.000 1.390 261 I CB 0.119 37.886 38.000 -0.389 0.000 1.400 261 I HN 0.608 nan 8.210 nan 0.000 0.544 262 L N 8.051 129.013 121.223 -0.435 0.000 1.951 262 L HA -0.190 4.114 4.340 -0.060 0.000 0.222 262 L C 0.761 177.192 176.870 -0.732 0.000 1.078 262 L CA 2.114 56.515 54.840 -0.732 0.000 0.778 262 L CB -0.579 40.762 42.059 -1.197 0.000 0.893 262 L HN 0.442 nan 8.230 nan 0.000 0.436 263 F N 0.487 120.352 119.950 -0.141 0.000 2.366 263 F HA 0.374 4.864 4.527 -0.062 0.000 0.328 263 F C -2.051 173.688 175.800 -0.101 0.000 1.180 263 F CA -3.169 54.787 58.000 -0.072 0.000 1.232 263 F CB -0.847 38.194 39.000 0.069 0.000 1.513 263 F HN 0.028 nan 8.300 nan 0.000 0.540 264 P HA 0.520 nan 4.420 nan 0.000 0.276 264 P C -0.002 177.357 177.300 0.098 0.000 1.244 264 P CA -0.121 62.769 63.100 -0.349 0.000 0.801 264 P CB 2.120 33.553 31.700 -0.446 0.000 1.006 265 G N 0.731 109.731 108.800 0.334 0.000 2.498 265 G HA2 0.166 4.090 3.960 -0.060 0.000 0.301 265 G HA3 0.166 4.090 3.960 -0.060 0.000 0.301 265 G C 0.422 175.484 174.900 0.270 0.000 1.577 265 G CA -0.664 44.604 45.100 0.280 0.000 0.868 265 G HN 0.303 nan 8.290 nan 0.000 0.599 266 R N -0.191 120.409 120.500 0.168 0.000 2.081 266 R HA 0.051 4.355 4.340 -0.060 0.000 0.235 266 R C 0.522 176.860 176.300 0.064 0.000 1.131 266 R CA 1.643 57.809 56.100 0.109 0.000 0.960 266 R CB 0.127 30.477 30.300 0.084 0.000 0.856 266 R HN 0.554 nan 8.270 nan 0.000 0.436 267 D N -3.215 117.237 120.400 0.087 0.000 2.636 267 D HA 0.103 4.706 4.640 -0.060 0.000 0.275 267 D C -0.031 176.362 176.300 0.156 0.000 1.130 267 D CA -0.727 53.297 54.000 0.040 0.000 1.031 267 D CB 0.621 41.450 40.800 0.048 0.000 1.451 267 D HN -0.207 nan 8.370 nan 0.000 0.505 268 Y N 0.460 120.820 120.300 0.099 0.000 2.483 268 Y HA -0.021 4.493 4.550 -0.060 0.000 0.291 268 Y C 1.857 177.875 175.900 0.197 0.000 1.143 268 Y CA 0.371 58.550 58.100 0.133 0.000 1.289 268 Y CB -0.296 38.209 38.460 0.074 0.000 0.983 268 Y HN 0.348 nan 8.280 nan 0.000 0.556 269 I N 0.019 120.780 120.570 0.319 0.000 2.133 269 I HA -0.270 3.863 4.170 -0.060 0.000 0.238 269 I C 1.646 177.964 176.117 0.334 0.000 1.074 269 I CA 1.670 63.162 61.300 0.319 0.000 1.342 269 I CB -1.205 36.924 38.000 0.215 0.000 1.053 269 I HN 0.165 nan 8.210 nan 0.000 0.404 270 D N 0.343 120.898 120.400 0.258 0.000 2.097 270 D HA -0.195 4.408 4.640 -0.060 0.000 0.195 270 D C 2.242 178.692 176.300 0.250 0.000 0.989 270 D CA 0.801 54.934 54.000 0.222 0.000 0.827 270 D CB -0.232 40.675 40.800 0.177 0.000 0.966 270 D HN 0.277 nan 8.370 nan 0.000 0.456 271 Q N -0.356 119.631 119.800 0.312 0.000 2.061 271 Q HA -0.186 4.118 4.340 -0.060 0.000 0.204 271 Q C 1.936 178.120 176.000 0.306 0.000 0.984 271 Q CA 1.190 57.199 55.803 0.343 0.000 0.846 271 Q CB -0.369 28.633 28.738 0.440 0.000 0.902 271 Q HN 0.573 nan 8.270 nan 0.000 0.421 272 W N 1.292 122.677 121.300 0.142 0.000 2.374 272 W HA -0.191 4.432 4.660 -0.061 0.000 0.288 272 W C 1.228 177.783 176.519 0.059 0.000 1.218 272 W CA 1.056 58.440 57.345 0.064 0.000 1.245 272 W CB -0.092 29.427 29.460 0.099 0.000 1.126 272 W HN 0.224 nan 8.180 nan 0.000 0.545 273 N N 1.050 119.830 118.700 0.132 0.000 2.043 273 N HA -0.199 4.505 4.740 -0.060 0.000 0.193 273 N C 1.666 177.107 175.510 -0.115 0.000 1.037 273 N CA 1.919 54.977 53.050 0.013 0.000 0.851 273 N CB -0.763 37.803 38.487 0.131 0.000 1.027 273 N HN -0.003 nan 8.380 nan 0.000 0.422 274 K N 0.771 121.162 120.400 -0.016 0.000 2.160 274 K HA -0.059 4.225 4.320 -0.060 0.000 0.206 274 K C 2.070 178.622 176.600 -0.079 0.000 1.047 274 K CA 0.495 56.789 56.287 0.012 0.000 0.930 274 K CB -0.875 31.733 32.500 0.180 0.000 0.720 274 K HN 0.101 nan 8.250 nan 0.000 0.450 275 V N 2.635 122.349 119.914 -0.332 0.000 2.295 275 V HA -0.240 3.844 4.120 -0.060 0.000 0.246 275 V C 2.391 178.154 176.094 -0.552 0.000 1.049 275 V CA 1.977 63.884 62.300 -0.656 0.000 1.024 275 V CB -0.639 30.713 31.823 -0.784 0.000 0.648 275 V HN 0.326 nan 8.190 nan 0.000 0.447 276 I N -1.317 118.865 120.570 -0.647 0.000 2.333 276 I HA -0.099 4.034 4.170 -0.060 0.000 0.246 276 I C 2.248 178.012 176.117 -0.588 0.000 1.106 276 I CA 1.477 62.478 61.300 -0.498 0.000 1.411 276 I CB -0.922 36.860 38.000 -0.363 0.000 1.082 276 I HN 0.233 nan 8.210 nan 0.000 0.420 277 E N 1.104 120.853 120.200 -0.752 0.000 2.284 277 E HA -0.252 4.062 4.350 -0.060 0.000 0.200 277 E C 2.066 178.281 176.600 -0.642 0.000 1.008 277 E CA 1.631 57.374 56.400 -1.094 0.000 0.829 277 E CB -0.074 29.285 29.700 -0.568 0.000 0.744 277 E HN 0.726 nan 8.360 nan 0.000 0.491 278 Q N -0.668 118.896 119.800 -0.393 0.000 2.499 278 Q HA 0.125 4.428 4.340 -0.060 0.000 0.213 278 Q C 2.251 178.097 176.000 -0.257 0.000 0.929 278 Q CA 0.192 55.830 55.803 -0.276 0.000 0.904 278 Q CB 0.207 28.860 28.738 -0.141 0.000 1.052 278 Q HN 0.225 nan 8.270 nan 0.000 0.589 279 L N 0.246 121.345 121.223 -0.206 0.000 2.270 279 L HA 0.150 4.454 4.340 -0.060 0.000 0.210 279 L C 0.927 177.720 176.870 -0.128 0.000 1.104 279 L CA 0.665 55.417 54.840 -0.146 0.000 0.804 279 L CB -0.196 41.822 42.059 -0.069 0.000 0.937 279 L HN 0.360 nan 8.230 nan 0.000 0.450 280 G N -0.404 108.290 108.800 -0.176 0.000 2.612 280 G HA2 -0.186 3.738 3.960 -0.060 0.000 0.686 280 G HA3 -0.186 3.738 3.960 -0.060 0.000 0.686 280 G C -0.347 174.516 174.900 -0.063 0.000 1.274 280 G CA -0.771 44.286 45.100 -0.072 0.000 0.849 280 G HN -0.109 nan 8.290 nan 0.000 0.595 281 T N 3.943 118.521 114.554 0.040 0.000 2.853 281 T HA 0.469 4.783 4.350 -0.060 0.000 0.298 281 T C -1.106 173.621 174.700 0.045 0.000 0.978 281 T CA 0.349 62.476 62.100 0.046 0.000 1.152 281 T CB 0.832 69.751 68.868 0.084 0.000 0.914 281 T HN 0.670 nan 8.240 nan 0.000 0.539 282 P HA 0.095 nan 4.420 nan 0.000 0.267 282 P C 0.476 177.851 177.300 0.125 0.000 1.200 282 P CA -0.551 62.578 63.100 0.049 0.000 0.772 282 P CB 0.165 31.891 31.700 0.043 0.000 0.855 283 C N 2.238 121.597 119.300 0.098 0.000 2.665 283 C HA 0.098 4.522 4.460 -0.060 0.000 0.416 283 C C -0.982 174.105 174.990 0.163 0.000 1.305 283 C CA -1.066 58.020 59.018 0.113 0.000 1.903 283 C CB -1.224 26.572 27.740 0.093 0.000 2.704 283 C HN 0.435 nan 8.230 nan 0.000 0.629 284 P HA -0.105 nan 4.420 nan 0.000 0.223 284 P C 1.442 178.800 177.300 0.098 0.000 1.144 284 P CA 1.549 64.709 63.100 0.099 0.000 0.783 284 P CB -0.005 31.733 31.700 0.063 0.000 0.771 285 E N -1.321 118.949 120.200 0.116 0.000 2.208 285 E HA -0.151 4.163 4.350 -0.060 0.000 0.193 285 E C 1.532 178.215 176.600 0.139 0.000 0.988 285 E CA 0.803 57.265 56.400 0.104 0.000 0.828 285 E CB -0.921 28.839 29.700 0.101 0.000 0.763 285 E HN 0.174 nan 8.360 nan 0.000 0.478 286 F N 0.296 120.264 119.950 0.030 0.000 2.187 286 F HA -0.021 4.470 4.527 -0.059 0.000 0.295 286 F C 1.771 177.579 175.800 0.014 0.000 1.091 286 F CA 1.112 59.129 58.000 0.029 0.000 1.308 286 F CB -0.125 38.906 39.000 0.053 0.000 1.030 286 F HN 0.002 nan 8.300 nan 0.000 0.487 287 M N 0.208 119.806 119.600 -0.004 0.000 2.267 287 M HA -0.146 4.298 4.480 -0.060 0.000 0.263 287 M C 1.307 177.514 176.300 -0.155 0.000 1.063 287 M CA 1.207 56.438 55.300 -0.115 0.000 1.090 287 M CB -1.235 31.377 32.600 0.020 0.000 1.392 287 M HN -0.001 nan 8.290 nan 0.000 0.422 288 K N 0.781 121.121 120.400 -0.101 0.000 2.591 288 K HA 0.030 4.314 4.320 -0.060 0.000 0.197 288 K C 1.061 177.585 176.600 -0.127 0.000 1.026 288 K CA 0.372 56.606 56.287 -0.087 0.000 1.127 288 K CB 0.035 32.511 32.500 -0.041 0.000 0.871 288 K HN 0.255 nan 8.250 nan 0.000 0.507 289 K N -0.080 120.186 120.400 -0.223 0.000 2.438 289 K HA 0.254 4.537 4.320 -0.060 0.000 0.206 289 K C 0.569 177.000 176.600 -0.281 0.000 1.081 289 K CA -0.051 56.093 56.287 -0.238 0.000 1.053 289 K CB 0.816 33.149 32.500 -0.279 0.000 0.908 289 K HN 0.066 nan 8.250 nan 0.000 0.556 290 L N 1.848 122.886 121.223 -0.308 0.000 2.375 290 L HA 0.236 4.540 4.340 -0.060 0.000 0.271 290 L C 0.676 177.447 176.870 -0.165 0.000 1.107 290 L CA -0.681 53.997 54.840 -0.270 0.000 0.806 290 L CB 0.627 42.517 42.059 -0.282 0.000 1.146 290 L HN -0.017 nan 8.230 nan 0.000 0.447 291 Q N 4.974 124.691 119.800 -0.138 0.000 2.315 291 Q HA -0.010 4.293 4.340 -0.060 0.000 0.289 291 Q C -1.609 174.345 176.000 -0.077 0.000 1.044 291 Q CA -0.605 55.141 55.803 -0.096 0.000 0.920 291 Q CB 0.746 29.433 28.738 -0.084 0.000 1.214 291 Q HN 0.239 nan 8.270 nan 0.000 0.392 292 P HA -0.225 nan 4.420 nan 0.000 0.217 292 P C 0.377 177.659 177.300 -0.030 0.000 1.151 292 P CA 1.799 64.873 63.100 -0.044 0.000 0.849 292 P CB 0.153 31.832 31.700 -0.036 0.000 0.787 293 T N -0.649 113.887 114.554 -0.030 0.000 2.904 293 T HA -0.015 4.299 4.350 -0.060 0.000 0.267 293 T C 2.005 176.705 174.700 0.001 0.000 1.059 293 T CA 0.918 63.009 62.100 -0.016 0.000 1.137 293 T CB -0.700 68.151 68.868 -0.028 0.000 0.879 293 T HN -0.051 nan 8.240 nan 0.000 0.467 294 V N 1.177 121.078 119.914 -0.022 0.000 2.446 294 V HA -0.001 4.083 4.120 -0.060 0.000 0.244 294 V C 2.634 178.733 176.094 0.009 0.000 1.039 294 V CA 1.131 63.430 62.300 -0.002 0.000 1.045 294 V CB -0.554 31.222 31.823 -0.080 0.000 0.681 294 V HN 0.302 nan 8.190 nan 0.000 0.459 295 R N 1.036 121.509 120.500 -0.045 0.000 2.083 295 R HA -0.262 4.041 4.340 -0.060 0.000 0.237 295 R C 2.217 178.506 176.300 -0.018 0.000 1.137 295 R CA 2.295 58.361 56.100 -0.056 0.000 0.951 295 R CB -0.444 29.816 30.300 -0.067 0.000 0.851 295 R HN 0.628 nan 8.270 nan 0.000 0.434 296 N N -0.237 118.468 118.700 0.008 0.000 2.364 296 N HA -0.234 4.470 4.740 -0.060 0.000 0.183 296 N C 1.504 177.050 175.510 0.062 0.000 1.022 296 N CA 1.353 54.419 53.050 0.026 0.000 0.883 296 N CB -0.236 38.269 38.487 0.030 0.000 0.965 296 N HN 0.384 nan 8.380 nan 0.000 0.438 297 Y N -0.083 120.194 120.300 -0.038 0.000 2.201 297 Y HA 0.116 4.630 4.550 -0.060 0.000 0.292 297 Y C 1.989 177.888 175.900 -0.002 0.000 1.119 297 Y CA 1.151 59.235 58.100 -0.027 0.000 1.127 297 Y CB -0.519 37.908 38.460 -0.056 0.000 1.019 297 Y HN -0.038 nan 8.280 nan 0.000 0.514 298 V N 1.045 120.728 119.914 -0.384 0.000 2.358 298 V HA -0.233 3.851 4.120 -0.060 0.000 0.246 298 V C 2.159 178.192 176.094 -0.102 0.000 1.047 298 V CA 2.215 64.312 62.300 -0.338 0.000 1.035 298 V CB -0.659 31.050 31.823 -0.190 0.000 0.658 298 V HN 0.391 nan 8.190 nan 0.000 0.452 299 E N 0.827 120.995 120.200 -0.054 0.000 2.051 299 E HA -0.207 4.107 4.350 -0.060 0.000 0.192 299 E C 1.463 178.046 176.600 -0.027 0.000 0.991 299 E CA 1.540 57.935 56.400 -0.009 0.000 0.799 299 E CB -0.266 29.433 29.700 -0.003 0.000 0.748 299 E HN 0.595 nan 8.360 nan 0.000 0.449 300 N N 0.820 119.493 118.700 -0.045 0.000 2.535 300 N HA -0.001 4.703 4.740 -0.060 0.000 0.203 300 N C -0.238 175.237 175.510 -0.058 0.000 1.301 300 N CA 0.250 53.279 53.050 -0.035 0.000 0.859 300 N CB 0.131 38.613 38.487 -0.009 0.000 1.055 300 N HN -0.080 nan 8.380 nan 0.000 0.457 301 R N 1.291 121.742 120.500 -0.083 0.000 2.474 301 R HA 0.343 4.647 4.340 -0.060 0.000 0.295 301 R C -2.302 173.958 176.300 -0.067 0.000 0.980 301 R CA -2.171 53.881 56.100 -0.079 0.000 0.934 301 R CB 0.638 30.885 30.300 -0.089 0.000 1.101 301 R HN 0.003 nan 8.270 nan 0.000 0.469 302 P HA -0.077 nan 4.420 nan 0.000 0.258 302 P C -0.894 176.230 177.300 -0.292 0.000 1.172 302 P CA 0.478 63.467 63.100 -0.186 0.000 0.762 302 P CB 0.446 32.021 31.700 -0.209 0.000 0.764 303 K N 2.344 122.594 120.400 -0.249 0.000 2.143 303 K HA 0.268 4.552 4.320 -0.060 0.000 0.239 303 K C -0.385 175.976 176.600 -0.397 0.000 1.048 303 K CA 0.271 56.434 56.287 -0.207 0.000 0.867 303 K CB 0.191 32.638 32.500 -0.090 0.000 1.088 303 K HN 0.413 nan 8.250 nan 0.000 0.510 304 Y N -2.043 118.235 120.300 -0.038 0.000 2.521 304 Y HA 0.213 4.727 4.550 -0.060 0.000 0.332 304 Y C 0.285 176.159 175.900 -0.042 0.000 1.121 304 Y CA -0.738 57.332 58.100 -0.050 0.000 1.037 304 Y CB 1.794 40.206 38.460 -0.081 0.000 1.330 304 Y HN 0.662 nan 8.280 nan 0.000 0.452 305 A N 2.037 124.949 122.820 0.154 0.000 1.930 305 A HA 0.440 4.723 4.320 -0.060 0.000 0.215 305 A C 1.082 178.691 177.584 0.041 0.000 1.176 305 A CA 1.087 53.167 52.037 0.071 0.000 0.632 305 A CB -0.824 18.205 19.000 0.049 0.000 0.819 305 A HN 1.808 nan 8.150 nan 0.000 0.445 306 G N -0.841 107.970 108.800 0.018 0.000 3.172 306 G HA2 -0.057 3.867 3.960 -0.060 0.000 0.686 306 G HA3 -0.057 3.867 3.960 -0.060 0.000 0.686 306 G C -0.475 174.379 174.900 -0.077 0.000 1.009 306 G CA -0.305 44.759 45.100 -0.060 0.000 0.787 306 G HN 0.646 nan 8.290 nan 0.000 0.559 307 L N 2.134 123.272 121.223 -0.142 0.000 2.439 307 L HA 0.453 4.757 4.340 -0.060 0.000 0.269 307 L C 1.757 178.528 176.870 -0.165 0.000 1.179 307 L CA -0.125 54.623 54.840 -0.152 0.000 0.828 307 L CB 0.526 42.459 42.059 -0.211 0.000 1.106 307 L HN 0.894 nan 8.230 nan 0.000 0.467 308 T N -2.081 112.414 114.554 -0.099 0.000 2.788 308 T HA 0.169 4.483 4.350 -0.060 0.000 0.287 308 T C 0.973 175.608 174.700 -0.108 0.000 1.007 308 T CA -0.318 61.765 62.100 -0.028 0.000 1.005 308 T CB 0.644 69.534 68.868 0.037 0.000 1.012 308 T HN 0.317 nan 8.240 nan 0.000 0.530 309 F N 1.681 121.644 119.950 0.022 0.000 2.146 309 F HA 0.111 4.605 4.527 -0.055 0.000 0.298 309 F C -0.183 175.670 175.800 0.089 0.000 1.096 309 F CA 0.567 58.610 58.000 0.071 0.000 1.275 309 F CB -1.221 37.859 39.000 0.134 0.000 1.008 309 F HN 0.517 nan 8.300 nan 0.000 0.480 310 P HA -0.150 nan 4.420 nan 0.000 0.228 310 P C 1.111 178.456 177.300 0.074 0.000 1.151 310 P CA 1.284 64.475 63.100 0.151 0.000 0.770 310 P CB 0.089 31.851 31.700 0.104 0.000 0.786 311 K N -0.048 120.348 120.400 -0.007 0.000 2.063 311 K HA 0.104 4.388 4.320 -0.060 0.000 0.204 311 K C 2.363 178.863 176.600 -0.167 0.000 1.039 311 K CA 0.640 56.882 56.287 -0.076 0.000 0.957 311 K CB -1.036 31.401 32.500 -0.105 0.000 0.764 311 K HN 0.200 nan 8.250 nan 0.000 0.447 312 L N -0.059 120.967 121.223 -0.328 0.000 2.012 312 L HA -0.147 4.156 4.340 -0.060 0.000 0.210 312 L C 0.596 177.058 176.870 -0.680 0.000 1.073 312 L CA 1.277 55.730 54.840 -0.644 0.000 0.748 312 L CB -0.194 41.231 42.059 -1.057 0.000 0.891 312 L HN 0.006 nan 8.230 nan 0.000 0.431 313 F N -0.008 119.941 119.950 -0.002 0.000 2.389 313 F HA 0.352 4.844 4.527 -0.059 0.000 0.327 313 F C -1.905 174.009 175.800 0.191 0.000 1.204 313 F CA -3.169 54.884 58.000 0.088 0.000 1.209 313 F CB -0.391 38.758 39.000 0.250 0.000 1.460 313 F HN -0.125 nan 8.300 nan 0.000 0.537 314 P HA 0.031 nan 4.420 nan 0.000 0.274 314 P C -0.023 177.453 177.300 0.293 0.000 1.264 314 P CA 0.069 63.279 63.100 0.183 0.000 0.795 314 P CB 1.339 33.084 31.700 0.075 0.000 1.064 315 D N -1.271 119.270 120.400 0.234 0.000 2.317 315 D HA -0.071 4.532 4.640 -0.060 0.000 0.211 315 D C 1.870 178.295 176.300 0.209 0.000 0.966 315 D CA 0.973 55.140 54.000 0.279 0.000 0.876 315 D CB -0.449 40.452 40.800 0.167 0.000 0.927 315 D HN 0.210 nan 8.370 nan 0.000 0.519 316 S N 0.276 116.049 115.700 0.123 0.000 2.419 316 S HA -0.077 4.357 4.470 -0.060 0.000 0.233 316 S C 1.838 176.460 174.600 0.036 0.000 1.016 316 S CA 0.657 58.898 58.200 0.069 0.000 0.974 316 S CB -0.134 63.089 63.200 0.038 0.000 0.786 316 S HN 0.325 nan 8.310 nan 0.000 0.492 317 L N -0.766 120.448 121.223 -0.016 0.000 2.446 317 L HA 0.252 4.556 4.340 -0.060 0.000 0.219 317 L C -0.284 176.410 176.870 -0.294 0.000 1.116 317 L CA 0.265 54.993 54.840 -0.186 0.000 0.844 317 L CB -0.112 41.742 42.059 -0.341 0.000 0.970 317 L HN 0.175 nan 8.230 nan 0.000 0.457 318 F N 1.389 121.378 119.950 0.065 0.000 2.427 318 F HA 0.347 4.843 4.527 -0.051 0.000 0.346 318 F C -1.891 173.958 175.800 0.082 0.000 1.120 318 F CA -2.923 55.123 58.000 0.077 0.000 1.033 318 F CB 0.674 39.752 39.000 0.130 0.000 1.126 318 F HN -0.229 nan 8.300 nan 0.000 0.462 319 P HA 0.197 nan 4.420 nan 0.000 0.273 319 P C -0.658 176.789 177.300 0.244 0.000 1.428 319 P CA 0.058 63.255 63.100 0.162 0.000 0.995 319 P CB 0.719 32.456 31.700 0.063 0.000 1.286 320 A N 3.288 126.229 122.820 0.203 0.000 3.113 320 A HA 0.251 4.535 4.320 -0.060 0.000 0.307 320 A C 0.903 178.557 177.584 0.116 0.000 1.025 320 A CA -0.437 51.702 52.037 0.170 0.000 1.012 320 A CB -0.231 18.854 19.000 0.141 0.000 1.085 320 A HN 0.374 nan 8.150 nan 0.000 0.519 321 D N -0.370 120.097 120.400 0.111 0.000 2.305 321 D HA 0.036 4.640 4.640 -0.060 0.000 0.206 321 D C 0.998 177.346 176.300 0.079 0.000 0.974 321 D CA 0.942 54.991 54.000 0.081 0.000 0.871 321 D CB 0.007 40.849 40.800 0.071 0.000 0.947 321 D HN 0.245 nan 8.370 nan 0.000 0.516 322 S N -0.715 115.048 115.700 0.104 0.000 2.654 322 S HA 0.276 4.709 4.470 -0.060 0.000 0.283 322 S C 0.831 175.490 174.600 0.098 0.000 1.180 322 S CA -0.589 57.674 58.200 0.105 0.000 1.021 322 S CB 1.701 64.988 63.200 0.143 0.000 1.018 322 S HN -0.046 nan 8.310 nan 0.000 0.532 323 E N 0.967 121.218 120.200 0.086 0.000 2.274 323 E HA -0.116 4.197 4.350 -0.060 0.000 0.194 323 E C 1.603 178.246 176.600 0.071 0.000 0.996 323 E CA 1.406 57.842 56.400 0.061 0.000 0.840 323 E CB -0.247 29.481 29.700 0.047 0.000 0.772 323 E HN 0.781 nan 8.360 nan 0.000 0.491 324 H N -0.484 118.594 119.070 0.015 0.000 2.482 324 H HA 0.101 4.623 4.556 -0.058 0.000 0.286 324 H C 1.146 176.486 175.328 0.021 0.000 1.017 324 H CA 0.993 57.046 56.048 0.008 0.000 1.322 324 H CB 0.374 30.145 29.762 0.015 0.000 1.426 324 H HN 0.100 nan 8.280 nan 0.000 0.546 325 N N 1.040 119.831 118.700 0.152 0.000 2.300 325 N HA -0.069 4.635 4.740 -0.060 0.000 0.179 325 N C 1.829 177.358 175.510 0.032 0.000 1.016 325 N CA 0.519 53.670 53.050 0.167 0.000 0.876 325 N CB 0.029 38.691 38.487 0.291 0.000 0.979 325 N HN 0.395 nan 8.380 nan 0.000 0.432 326 K N 0.520 120.930 120.400 0.017 0.000 2.097 326 K HA -0.112 4.172 4.320 -0.060 0.000 0.206 326 K C 1.817 178.348 176.600 -0.115 0.000 1.049 326 K CA 0.719 56.994 56.287 -0.021 0.000 0.933 326 K CB -0.106 32.392 32.500 -0.003 0.000 0.717 326 K HN 0.025 nan 8.250 nan 0.000 0.442 327 L N 1.694 122.823 121.223 -0.157 0.000 1.988 327 L HA -0.135 4.169 4.340 -0.060 0.000 0.207 327 L C 1.765 178.457 176.870 -0.296 0.000 1.071 327 L CA 1.884 56.600 54.840 -0.205 0.000 0.744 327 L CB -0.428 41.510 42.059 -0.203 0.000 0.893 327 L HN -0.083 nan 8.230 nan 0.000 0.433 328 K N 0.264 120.413 120.400 -0.418 0.000 2.113 328 K HA -0.108 4.176 4.320 -0.060 0.000 0.208 328 K C 2.095 178.295 176.600 -0.666 0.000 1.047 328 K CA 1.436 57.423 56.287 -0.500 0.000 0.928 328 K CB -0.990 31.080 32.500 -0.716 0.000 0.716 328 K HN 0.511 nan 8.250 nan 0.000 0.446 329 A N 1.239 123.689 122.820 -0.616 0.000 1.933 329 A HA -0.174 4.109 4.320 -0.060 0.000 0.218 329 A C 2.386 179.531 177.584 -0.731 0.000 1.175 329 A CA 2.308 53.968 52.037 -0.628 0.000 0.628 329 A CB -0.585 18.251 19.000 -0.273 0.000 0.814 329 A HN 0.455 nan 8.150 nan 0.000 0.444 330 S N -0.322 115.116 115.700 -0.436 0.000 2.387 330 S HA -0.219 4.215 4.470 -0.060 0.000 0.226 330 S C 1.971 176.383 174.600 -0.314 0.000 1.026 330 S CA 1.305 59.312 58.200 -0.321 0.000 0.972 330 S CB -0.576 62.508 63.200 -0.194 0.000 0.814 330 S HN 0.682 nan 8.310 nan 0.000 0.477 331 Q N 1.202 120.815 119.800 -0.312 0.000 2.084 331 Q HA 0.027 4.330 4.340 -0.060 0.000 0.202 331 Q C 2.652 178.435 176.000 -0.362 0.000 0.978 331 Q CA 1.456 57.135 55.803 -0.208 0.000 0.844 331 Q CB -0.569 28.115 28.738 -0.091 0.000 0.898 331 Q HN 0.772 nan 8.270 nan 0.000 0.426 332 A N 1.510 123.828 122.820 -0.838 0.000 1.902 332 A HA -0.184 4.100 4.320 -0.060 0.000 0.217 332 A C 2.086 179.337 177.584 -0.555 0.000 1.181 332 A CA 1.316 52.714 52.037 -1.066 0.000 0.623 332 A CB -0.468 17.895 19.000 -1.061 0.000 0.818 332 A HN 0.191 nan 8.150 nan 0.000 0.443 333 R N -0.641 119.541 120.500 -0.530 0.000 2.148 333 R HA -0.151 4.153 4.340 -0.060 0.000 0.227 333 R C 1.645 177.825 176.300 -0.200 0.000 1.103 333 R CA 1.571 57.514 56.100 -0.262 0.000 0.983 333 R CB -0.230 29.941 30.300 -0.215 0.000 0.874 333 R HN 0.615 nan 8.270 nan 0.000 0.451 334 D N -0.075 120.204 120.400 -0.202 0.000 2.103 334 D HA -0.157 4.447 4.640 -0.060 0.000 0.199 334 D C 1.799 177.981 176.300 -0.198 0.000 0.978 334 D CA 0.601 54.525 54.000 -0.127 0.000 0.829 334 D CB 0.064 40.872 40.800 0.013 0.000 0.981 334 D HN 0.135 nan 8.370 nan 0.000 0.464 335 L N 0.220 121.248 121.223 -0.324 0.000 2.131 335 L HA -0.011 4.292 4.340 -0.060 0.000 0.210 335 L C 1.987 178.641 176.870 -0.361 0.000 1.092 335 L CA 1.312 55.799 54.840 -0.589 0.000 0.759 335 L CB -0.403 41.213 42.059 -0.738 0.000 0.903 335 L HN 0.188 nan 8.230 nan 0.000 0.435 336 L N -0.824 120.203 121.223 -0.327 0.000 2.056 336 L HA -0.191 4.113 4.340 -0.060 0.000 0.207 336 L C 2.577 179.174 176.870 -0.456 0.000 1.078 336 L CA 1.487 56.166 54.840 -0.268 0.000 0.749 336 L CB -0.559 41.372 42.059 -0.213 0.000 0.901 336 L HN 0.520 nan 8.230 nan 0.000 0.433 337 S N -1.034 114.138 115.700 -0.881 0.000 2.547 337 S HA -0.130 4.304 4.470 -0.060 0.000 0.235 337 S C 1.632 175.859 174.600 -0.623 0.000 0.980 337 S CA 0.723 57.986 58.200 -1.562 0.000 0.941 337 S CB -0.157 62.335 63.200 -1.179 0.000 0.763 337 S HN 0.446 nan 8.310 nan 0.000 0.532 338 K N 0.013 120.206 120.400 -0.345 0.000 2.350 338 K HA 0.352 4.635 4.320 -0.060 0.000 0.196 338 K C 2.006 178.572 176.600 -0.057 0.000 1.084 338 K CA 0.390 56.589 56.287 -0.146 0.000 0.967 338 K CB -0.095 32.341 32.500 -0.108 0.000 0.950 338 K HN 0.330 nan 8.250 nan 0.000 0.512 339 M N 0.867 120.417 119.600 -0.083 0.000 2.193 339 M HA 0.006 4.450 4.480 -0.060 0.000 0.265 339 M C 0.949 177.285 176.300 0.059 0.000 1.071 339 M CA 1.169 56.468 55.300 -0.002 0.000 1.140 339 M CB 0.009 32.578 32.600 -0.051 0.000 1.369 339 M HN 0.000 nan 8.290 nan 0.000 0.423 340 L N 1.950 123.189 121.223 0.028 0.000 2.533 340 L HA 0.147 4.451 4.340 -0.060 0.000 0.239 340 L C -0.895 176.175 176.870 0.333 0.000 1.376 340 L CA -0.533 54.344 54.840 0.062 0.000 1.240 340 L CB -0.495 41.709 42.059 0.241 0.000 1.487 340 L HN -0.029 nan 8.230 nan 0.000 0.419 341 V N 1.198 121.354 119.914 0.404 0.000 2.378 341 V HA 0.212 4.296 4.120 -0.060 0.000 0.288 341 V C 1.283 177.588 176.094 0.352 0.000 1.016 341 V CA -0.481 62.014 62.300 0.326 0.000 0.840 341 V CB 2.039 33.967 31.823 0.175 0.000 0.994 341 V HN 0.399 nan 8.190 nan 0.000 0.431 342 I N 1.336 122.002 120.570 0.160 0.000 2.163 342 I HA -0.128 4.006 4.170 -0.060 0.000 0.243 342 I C 1.285 177.178 176.117 -0.374 0.000 1.085 342 I CA 1.425 62.603 61.300 -0.202 0.000 1.347 342 I CB 0.070 37.855 38.000 -0.358 0.000 1.044 342 I HN 0.673 nan 8.210 nan 0.000 0.408 343 D N 1.356 121.553 120.400 -0.339 0.000 2.344 343 D HA 0.054 4.658 4.640 -0.060 0.000 0.253 343 D C -1.675 174.657 176.300 0.053 0.000 1.255 343 D CA -1.785 52.106 54.000 -0.181 0.000 0.894 343 D CB 1.519 42.288 40.800 -0.051 0.000 1.067 343 D HN -0.050 nan 8.370 nan 0.000 0.492 344 P HA -0.157 nan 4.420 nan 0.000 0.216 344 P C 0.889 178.264 177.300 0.125 0.000 1.150 344 P CA 1.358 64.543 63.100 0.141 0.000 0.843 344 P CB 0.238 32.034 31.700 0.159 0.000 0.787 345 A N -0.852 122.047 122.820 0.130 0.000 2.119 345 A HA -0.114 4.170 4.320 -0.060 0.000 0.217 345 A C 1.785 179.423 177.584 0.089 0.000 1.153 345 A CA 1.329 53.428 52.037 0.103 0.000 0.692 345 A CB -0.697 18.367 19.000 0.105 0.000 0.799 345 A HN 0.192 nan 8.150 nan 0.000 0.458 346 K N -0.999 119.455 120.400 0.090 0.000 2.387 346 K HA 0.170 4.454 4.320 -0.060 0.000 0.203 346 K C 0.495 177.143 176.600 0.080 0.000 1.030 346 K CA -0.260 56.071 56.287 0.074 0.000 1.099 346 K CB 0.588 33.126 32.500 0.064 0.000 0.863 346 K HN 0.270 nan 8.250 nan 0.000 0.529 347 R N 1.761 122.320 120.500 0.099 0.000 2.428 347 R HA 0.301 4.605 4.340 -0.060 0.000 0.294 347 R C -0.426 175.934 176.300 0.100 0.000 1.000 347 R CA -0.453 55.717 56.100 0.117 0.000 0.960 347 R CB 0.854 31.253 30.300 0.166 0.000 1.076 347 R HN 0.092 nan 8.270 nan 0.000 0.475 348 I N 3.533 124.153 120.570 0.085 0.000 2.618 348 I HA -0.019 4.115 4.170 -0.060 0.000 0.284 348 I C 0.299 176.474 176.117 0.096 0.000 1.146 348 I CA 0.266 61.612 61.300 0.076 0.000 1.425 348 I CB 0.829 38.857 38.000 0.047 0.000 1.383 348 I HN 0.789 nan 8.210 nan 0.000 0.562 349 S N 5.552 121.311 115.700 0.098 0.000 2.608 349 S HA 0.126 4.560 4.470 -0.060 0.000 0.261 349 S C 1.122 175.796 174.600 0.123 0.000 1.314 349 S CA -0.709 57.561 58.200 0.115 0.000 0.992 349 S CB 1.593 64.857 63.200 0.106 0.000 0.935 349 S HN 0.565 nan 8.310 nan 0.000 0.564 350 V N 1.236 121.239 119.914 0.148 0.000 2.407 350 V HA -0.162 3.921 4.120 -0.060 0.000 0.248 350 V C 2.099 178.271 176.094 0.131 0.000 1.055 350 V CA 2.356 64.738 62.300 0.137 0.000 1.049 350 V CB -1.196 30.722 31.823 0.160 0.000 0.662 350 V HN 0.852 nan 8.190 nan 0.000 0.455 351 D N -0.246 120.235 120.400 0.136 0.000 2.144 351 D HA -0.131 4.472 4.640 -0.060 0.000 0.200 351 D C 1.911 178.289 176.300 0.131 0.000 0.978 351 D CA 1.103 55.186 54.000 0.138 0.000 0.833 351 D CB -0.206 40.667 40.800 0.123 0.000 0.961 351 D HN 0.402 nan 8.370 nan 0.000 0.470 352 D N -0.016 120.454 120.400 0.116 0.000 2.123 352 D HA -0.021 4.583 4.640 -0.060 0.000 0.200 352 D C 1.992 178.380 176.300 0.147 0.000 0.976 352 D CA 0.993 55.062 54.000 0.114 0.000 0.831 352 D CB -0.330 40.530 40.800 0.099 0.000 0.974 352 D HN 0.132 nan 8.370 nan 0.000 0.469 353 A N 0.440 123.340 122.820 0.133 0.000 2.070 353 A HA -0.090 4.194 4.320 -0.060 0.000 0.220 353 A C 2.199 179.903 177.584 0.200 0.000 1.159 353 A CA 0.792 52.906 52.037 0.128 0.000 0.656 353 A CB -0.562 18.484 19.000 0.076 0.000 0.800 353 A HN 0.223 nan 8.150 nan 0.000 0.453 354 L N -1.214 120.136 121.223 0.211 0.000 2.509 354 L HA 0.012 4.316 4.340 -0.060 0.000 0.222 354 L C 1.796 178.817 176.870 0.251 0.000 1.123 354 L CA 0.334 55.348 54.840 0.290 0.000 0.856 354 L CB 0.036 42.288 42.059 0.321 0.000 0.985 354 L HN 0.297 nan 8.230 nan 0.000 0.456 355 Q N -1.462 118.439 119.800 0.169 0.000 2.282 355 Q HA 0.094 4.398 4.340 -0.060 0.000 0.206 355 Q C -0.082 175.974 176.000 0.095 0.000 0.878 355 Q CA 0.042 55.890 55.803 0.074 0.000 0.944 355 Q CB 0.095 28.849 28.738 0.028 0.000 1.100 355 Q HN 0.387 nan 8.270 nan 0.000 0.509 356 H N 2.663 121.777 119.070 0.074 0.000 2.764 356 H HA 0.035 4.573 4.556 -0.030 0.000 0.341 356 H C -1.246 174.128 175.328 0.076 0.000 1.072 356 H CA -1.069 55.021 56.048 0.071 0.000 1.444 356 H CB 1.159 30.982 29.762 0.101 0.000 1.458 356 H HN -0.107 nan 8.280 nan 0.000 0.572 357 P HA -0.228 nan 4.420 nan 0.000 0.221 357 P C 0.852 178.198 177.300 0.078 0.000 1.145 357 P CA 1.270 64.306 63.100 -0.106 0.000 0.795 357 P CB 0.083 31.656 31.700 -0.211 0.000 0.775 358 Y N 0.218 120.598 120.300 0.134 0.000 2.475 358 Y HA 0.002 4.510 4.550 -0.071 0.000 0.289 358 Y C 2.133 178.172 175.900 0.232 0.000 1.121 358 Y CA 0.808 59.024 58.100 0.192 0.000 1.257 358 Y CB -0.126 38.499 38.460 0.276 0.000 1.026 358 Y HN -0.209 nan 8.280 nan 0.000 0.555 359 I N -0.122 120.626 120.570 0.296 0.000 3.136 359 I HA -0.143 3.991 4.170 -0.060 0.000 0.262 359 I C 2.143 178.394 176.117 0.222 0.000 1.132 359 I CA 0.904 62.374 61.300 0.283 0.000 1.450 359 I CB -1.466 36.744 38.000 0.350 0.000 1.315 359 I HN 0.264 nan 8.210 nan 0.000 0.460 360 N N 3.085 121.888 118.700 0.170 0.000 2.396 360 N HA -0.177 4.527 4.740 -0.060 0.000 0.191 360 N C 1.355 176.863 175.510 -0.004 0.000 1.015 360 N CA 1.816 54.927 53.050 0.103 0.000 0.893 360 N CB -0.653 37.844 38.487 0.018 0.000 0.956 360 N HN 0.357 nan 8.380 nan 0.000 0.445 361 V N -4.601 115.246 119.914 -0.111 0.000 3.590 361 V HA 0.080 4.163 4.120 -0.060 0.000 0.272 361 V C 0.534 176.277 176.094 -0.586 0.000 1.233 361 V CA 0.355 62.452 62.300 -0.339 0.000 1.182 361 V CB -1.611 29.945 31.823 -0.444 0.000 0.901 361 V HN 0.331 nan 8.190 nan 0.000 0.485 362 W N -2.504 118.646 121.300 -0.250 0.000 2.304 362 W HA 0.459 5.087 4.660 -0.055 0.000 0.326 362 W C 0.643 176.837 176.519 -0.542 0.000 0.920 362 W CA -0.972 56.112 57.345 -0.435 0.000 1.518 362 W CB 0.087 29.162 29.460 -0.642 0.000 1.112 362 W HN 0.133 nan 8.180 nan 0.000 0.528 363 Y N 2.749 122.921 120.300 -0.212 0.000 2.607 363 Y HA 0.154 4.674 4.550 -0.050 0.000 0.348 363 Y C 0.248 176.178 175.900 0.050 0.000 1.261 363 Y CA 0.885 58.964 58.100 -0.036 0.000 1.480 363 Y CB 0.594 39.071 38.460 0.029 0.000 1.358 363 Y HN -0.043 nan 8.280 nan 0.000 0.630 364 D N 4.737 124.942 120.400 -0.326 0.000 2.192 364 D HA 0.173 4.777 4.640 -0.060 0.000 0.200 364 D C -2.477 173.681 176.300 -0.237 0.000 1.281 364 D CA -0.978 52.951 54.000 -0.118 0.000 0.895 364 D CB 1.082 41.888 40.800 0.010 0.000 1.643 364 D HN 0.132 nan 8.370 nan 0.000 0.510 365 P HA -0.114 nan 4.420 nan 0.000 0.223 365 P C 0.873 178.165 177.300 -0.013 0.000 1.140 365 P CA 1.427 64.515 63.100 -0.020 0.000 0.783 365 P CB 0.327 32.093 31.700 0.112 0.000 0.759 366 A N -1.056 121.753 122.820 -0.019 0.000 2.030 366 A HA -0.077 4.206 4.320 -0.060 0.000 0.215 366 A C 1.970 179.537 177.584 -0.029 0.000 1.164 366 A CA 0.915 52.947 52.037 -0.008 0.000 0.697 366 A CB -0.357 18.644 19.000 0.001 0.000 0.827 366 A HN 0.172 nan 8.150 nan 0.000 0.457 367 E N -0.269 119.907 120.200 -0.040 0.000 2.034 367 E HA -0.025 4.288 4.350 -0.060 0.000 0.192 367 E C 1.914 178.497 176.600 -0.028 0.000 0.963 367 E CA 0.899 57.267 56.400 -0.052 0.000 0.831 367 E CB -0.383 29.327 29.700 0.017 0.000 0.801 367 E HN 0.210 nan 8.360 nan 0.000 0.463 368 V N 2.314 122.208 119.914 -0.034 0.000 2.324 368 V HA -0.183 3.901 4.120 -0.060 0.000 0.250 368 V C 0.905 177.049 176.094 0.084 0.000 1.060 368 V CA 1.455 63.764 62.300 0.014 0.000 1.042 368 V CB -0.533 31.260 31.823 -0.050 0.000 0.650 368 V HN 0.241 nan 8.190 nan 0.000 0.450 369 E N 1.244 121.474 120.200 0.050 0.000 1.856 369 E HA 0.534 4.847 4.350 -0.060 0.000 0.263 369 E C -0.083 176.573 176.600 0.094 0.000 1.137 369 E CA 0.164 56.618 56.400 0.091 0.000 1.007 369 E CB 0.516 30.268 29.700 0.086 0.000 1.117 369 E HN 0.477 nan 8.360 nan 0.000 0.438 370 A N 3.902 126.811 122.820 0.148 0.000 2.365 370 A HA 0.611 4.895 4.320 -0.060 0.000 0.318 370 A C -2.381 175.339 177.584 0.226 0.000 1.091 370 A CA -1.667 50.459 52.037 0.149 0.000 0.763 370 A CB 0.981 20.041 19.000 0.100 0.000 1.248 370 A HN 0.190 nan 8.150 nan 0.000 0.442 371 P HA 0.255 nan 4.420 nan 0.000 0.271 371 P C -2.638 174.790 177.300 0.215 0.000 1.233 371 P CA -0.524 62.672 63.100 0.159 0.000 0.764 371 P CB 0.341 32.104 31.700 0.105 0.000 0.825 372 P HA 0.296 nan 4.420 nan 0.000 0.281 372 P C -1.862 175.443 177.300 0.009 0.000 1.249 372 P CA -1.293 61.791 63.100 -0.027 0.000 0.810 372 P CB -0.176 31.449 31.700 -0.126 0.000 1.008 380 L N 3.060 124.331 121.223 0.080 0.000 2.506 380 L HA 0.335 4.638 4.340 -0.060 0.000 0.247 380 L C -0.472 176.475 176.870 0.127 0.000 1.141 380 L CA -0.663 54.225 54.840 0.081 0.000 0.973 380 L CB 0.786 42.880 42.059 0.059 0.000 1.319 380 L HN 0.551 nan 8.230 nan 0.000 0.455 381 D N 1.501 122.001 120.400 0.168 0.000 2.598 381 D HA -0.021 4.582 4.640 -0.060 0.000 0.231 381 D C -0.110 176.331 176.300 0.235 0.000 1.127 381 D CA 0.116 54.284 54.000 0.281 0.000 1.126 381 D CB 0.467 41.469 40.800 0.335 0.000 1.124 381 D HN 0.343 nan 8.370 nan 0.000 0.485 382 E N 1.816 122.132 120.200 0.192 0.000 3.428 382 E HA 0.197 4.511 4.350 -0.060 0.000 0.286 382 E C -0.186 176.485 176.600 0.119 0.000 1.204 382 E CA -0.426 56.067 56.400 0.154 0.000 1.015 382 E CB 0.716 30.479 29.700 0.104 0.000 1.370 382 E HN 0.270 nan 8.360 nan 0.000 0.391 383 R N 0.579 121.168 120.500 0.148 0.000 3.234 383 R HA 0.601 4.905 4.340 -0.060 0.000 0.223 383 R C -0.254 176.000 176.300 -0.076 0.000 1.644 383 R CA -0.723 55.359 56.100 -0.030 0.000 1.009 383 R CB 0.939 31.136 30.300 -0.171 0.000 1.959 383 R HN 0.066 nan 8.270 nan 0.000 0.534 384 E N 0.818 120.758 120.200 -0.434 0.000 2.378 384 E HA 0.237 4.551 4.350 -0.060 0.000 0.282 384 E C -1.312 174.890 176.600 -0.663 0.000 0.910 384 E CA -0.380 55.828 56.400 -0.321 0.000 0.816 384 E CB 0.462 30.076 29.700 -0.143 0.000 1.359 384 E HN 0.576 nan 8.360 nan 0.000 0.397 385 H N 0.780 119.653 119.070 -0.327 0.000 3.196 385 H HA 0.490 5.009 4.556 -0.061 0.000 0.303 385 H C -0.022 175.161 175.328 -0.241 0.000 1.605 385 H CA -0.550 55.201 56.048 -0.496 0.000 1.351 385 H CB 1.512 30.628 29.762 -1.077 0.000 1.860 385 H HN 0.552 nan 8.280 nan 0.000 0.697 386 T N -1.353 113.177 114.554 -0.039 0.000 2.945 386 T HA 0.308 4.622 4.350 -0.060 0.000 0.286 386 T C 1.721 176.549 174.700 0.212 0.000 1.025 386 T CA -0.881 61.279 62.100 0.100 0.000 1.039 386 T CB 0.756 69.658 68.868 0.057 0.000 1.068 386 T HN 0.633 nan 8.240 nan 0.000 0.497 387 I N -1.567 119.182 120.570 0.298 0.000 2.800 387 I HA -0.075 4.059 4.170 -0.060 0.000 0.266 387 I C 1.386 177.707 176.117 0.341 0.000 1.249 387 I CA 1.249 62.786 61.300 0.395 0.000 1.458 387 I CB -0.446 37.738 38.000 0.306 0.000 1.093 387 I HN 0.462 nan 8.210 nan 0.000 0.466 388 E N 1.324 121.631 120.200 0.179 0.000 2.415 388 E HA 0.001 4.315 4.350 -0.060 0.000 0.197 388 E C 1.759 178.367 176.600 0.013 0.000 1.007 388 E CA 0.449 56.904 56.400 0.092 0.000 0.890 388 E CB 0.228 29.962 29.700 0.057 0.000 0.891 388 E HN 0.698 nan 8.360 nan 0.000 0.496 389 E N -0.306 119.881 120.200 -0.021 0.000 2.060 389 E HA -0.072 4.242 4.350 -0.060 0.000 0.189 389 E C 1.775 178.274 176.600 -0.169 0.000 0.974 389 E CA 0.309 56.604 56.400 -0.174 0.000 0.808 389 E CB -0.129 29.386 29.700 -0.308 0.000 0.768 389 E HN 0.238 nan 8.360 nan 0.000 0.453 390 W N 2.124 123.394 121.300 -0.051 0.000 2.325 390 W HA -0.195 4.429 4.660 -0.060 0.000 0.299 390 W C 2.463 178.967 176.519 -0.025 0.000 1.215 390 W CA 0.830 58.161 57.345 -0.023 0.000 1.244 390 W CB 0.102 29.642 29.460 0.133 0.000 1.140 390 W HN 0.036 nan 8.180 nan 0.000 0.523 391 K N 0.849 121.319 120.400 0.117 0.000 2.002 391 K HA -0.282 4.002 4.320 -0.060 0.000 0.209 391 K C 1.915 178.517 176.600 0.003 0.000 1.048 391 K CA 2.055 58.175 56.287 -0.278 0.000 0.930 391 K CB -0.311 31.814 32.500 -0.625 0.000 0.714 391 K HN 0.018 nan 8.250 nan 0.000 0.438 392 E N 0.796 120.981 120.200 -0.024 0.000 2.058 392 E HA -0.201 4.113 4.350 -0.060 0.000 0.194 392 E C 2.028 178.639 176.600 0.019 0.000 0.997 392 E CA 1.446 57.846 56.400 -0.000 0.000 0.801 392 E CB -0.238 29.427 29.700 -0.059 0.000 0.746 392 E HN 0.317 nan 8.360 nan 0.000 0.450 393 L N 0.174 121.376 121.223 -0.035 0.000 1.989 393 L HA -0.199 4.105 4.340 -0.060 0.000 0.211 393 L C 2.584 179.542 176.870 0.146 0.000 1.071 393 L CA 1.478 56.288 54.840 -0.049 0.000 0.749 393 L CB -0.379 41.521 42.059 -0.265 0.000 0.890 393 L HN 0.312 nan 8.230 nan 0.000 0.431 394 I N -1.817 118.913 120.570 0.266 0.000 2.252 394 I HA -0.343 3.791 4.170 -0.060 0.000 0.245 394 I C 2.508 178.751 176.117 0.210 0.000 1.102 394 I CA 1.193 62.710 61.300 0.363 0.000 1.385 394 I CB -0.426 37.839 38.000 0.442 0.000 1.064 394 I HN 0.217 nan 8.210 nan 0.000 0.414 395 Y N 2.823 123.080 120.300 -0.072 0.000 2.097 395 Y HA -0.337 4.177 4.550 -0.060 0.000 0.282 395 Y C 2.554 178.280 175.900 -0.289 0.000 1.152 395 Y CA 2.113 59.879 58.100 -0.558 0.000 1.136 395 Y CB -0.428 37.587 38.460 -0.742 0.000 0.975 395 Y HN 0.172 nan 8.280 nan 0.000 0.498 396 K N -0.609 119.649 120.400 -0.235 0.000 2.283 396 K HA -0.185 4.099 4.320 -0.060 0.000 0.202 396 K C 1.797 178.307 176.600 -0.151 0.000 1.048 396 K CA 1.655 57.791 56.287 -0.251 0.000 0.948 396 K CB -0.204 32.240 32.500 -0.094 0.000 0.742 396 K HN 0.257 nan 8.250 nan 0.000 0.458 397 E N 1.642 121.819 120.200 -0.038 0.000 2.112 397 E HA -0.064 4.249 4.350 -0.060 0.000 0.190 397 E C 1.803 178.378 176.600 -0.040 0.000 0.979 397 E CA 0.751 57.166 56.400 0.025 0.000 0.814 397 E CB -0.097 29.706 29.700 0.171 0.000 0.762 397 E HN 0.140 nan 8.360 nan 0.000 0.460 398 V N 1.186 121.052 119.914 -0.080 0.000 2.214 398 V HA -0.220 3.864 4.120 -0.060 0.000 0.245 398 V C 1.477 177.506 176.094 -0.110 0.000 1.047 398 V CA 2.041 64.299 62.300 -0.071 0.000 0.998 398 V CB -0.549 31.219 31.823 -0.093 0.000 0.633 398 V HN 0.342 nan 8.190 nan 0.000 0.446 399 M N 1.757 121.206 119.600 -0.253 0.000 2.319 399 M HA 0.247 4.691 4.480 -0.060 0.000 0.343 399 M C 0.208 176.408 176.300 -0.167 0.000 1.364 399 M CA 0.235 55.411 55.300 -0.206 0.000 1.292 399 M CB -0.704 31.703 32.600 -0.322 0.000 1.432 399 M HN 0.357 nan 8.290 nan 0.000 0.448 400 N N 0.000 118.648 118.700 -0.086 0.000 1.763 400 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 400 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 400 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667