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 2zdt_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 XXXXXXXXRE 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 0.000 176.318 176.300 0.031 0.000 2.045 45 D CA 0.000 54.012 54.000 0.021 0.000 0.868 45 D CB 0.000 40.806 40.800 0.011 0.000 0.688 46 N N 0.056 118.789 118.700 0.054 0.000 2.456 46 N HA 0.243 4.983 4.740 -0.001 0.000 0.296 46 N C 0.889 176.426 175.510 0.045 0.000 1.102 46 N CA -0.233 52.870 53.050 0.088 0.000 0.924 46 N CB 1.362 39.940 38.487 0.152 0.000 1.186 46 N HN 0.112 nan 8.380 nan 0.000 0.492 47 Q N 0.671 120.458 119.800 -0.021 0.000 2.508 47 Q HA 0.005 4.344 4.340 -0.001 0.000 0.214 47 Q C -0.508 175.193 176.000 -0.498 0.000 0.979 47 Q CA 0.991 56.614 55.803 -0.300 0.000 0.911 47 Q CB -0.043 28.396 28.738 -0.499 0.000 0.969 47 Q HN 0.502 nan 8.270 nan 0.000 0.504 48 F N -0.874 119.072 119.950 -0.007 0.000 2.579 48 F HA 0.417 4.944 4.527 -0.001 0.000 0.324 48 F C -0.283 175.587 175.800 0.116 0.000 1.058 48 F CA -1.441 56.551 58.000 -0.012 0.000 0.944 48 F CB 1.306 40.268 39.000 -0.063 0.000 1.245 48 F HN -0.114 nan 8.300 nan 0.000 0.477 49 Y N -1.740 118.659 120.300 0.166 0.000 2.644 49 Y HA 0.838 5.387 4.550 -0.001 0.000 0.338 49 Y C -1.309 174.672 175.900 0.134 0.000 1.119 49 Y CA -1.640 56.532 58.100 0.120 0.000 1.060 49 Y CB 1.295 39.797 38.460 0.071 0.000 1.294 49 Y HN 0.385 nan 8.280 nan 0.000 0.472 50 S N 1.280 117.050 115.700 0.116 0.000 2.513 50 S HA 0.798 5.267 4.470 -0.001 0.000 0.299 50 S C -0.946 173.737 174.600 0.139 0.000 1.087 50 S CA -0.559 57.663 58.200 0.036 0.000 1.012 50 S CB 1.549 64.796 63.200 0.078 0.000 1.044 50 S HN 1.078 nan 8.310 nan 0.000 0.485 51 V N -0.094 119.884 119.914 0.107 0.000 3.007 51 V HA 0.720 4.840 4.120 -0.001 0.000 0.311 51 V C -1.059 175.118 176.094 0.138 0.000 1.120 51 V CA -1.171 61.221 62.300 0.153 0.000 0.980 51 V CB 1.818 33.753 31.823 0.187 0.000 1.033 51 V HN 0.580 nan 8.190 nan 0.000 0.429 52 E N 1.471 121.736 120.200 0.109 0.000 2.229 52 E HA 0.598 4.947 4.350 -0.001 0.000 0.283 52 E C -0.791 175.848 176.600 0.065 0.000 1.030 52 E CA -0.131 56.326 56.400 0.096 0.000 0.836 52 E CB 1.549 31.291 29.700 0.070 0.000 1.068 52 E HN 0.661 nan 8.360 nan 0.000 0.401 53 V N 4.467 124.428 119.914 0.077 0.000 2.305 53 V HA 0.563 4.683 4.120 -0.001 0.000 0.275 53 V C 0.835 176.952 176.094 0.038 0.000 1.020 53 V CA 0.201 62.498 62.300 -0.006 0.000 0.811 53 V CB 0.449 32.158 31.823 -0.190 0.000 1.031 53 V HN 0.904 nan 8.190 nan 0.000 0.439 54 G N 4.807 113.620 108.800 0.023 0.000 2.550 54 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.277 54 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.277 54 G C 0.179 175.104 174.900 0.043 0.000 1.190 54 G CA 0.434 45.552 45.100 0.030 0.000 0.971 54 G HN 0.606 nan 8.290 nan 0.000 0.559 55 D N 1.456 121.880 120.400 0.041 0.000 2.395 55 D HA 0.350 4.989 4.640 -0.001 0.000 0.226 55 D C 1.081 177.407 176.300 0.044 0.000 1.146 55 D CA 0.970 54.992 54.000 0.036 0.000 0.830 55 D CB 0.198 41.011 40.800 0.021 0.000 0.958 55 D HN 0.745 nan 8.370 nan 0.000 0.501 56 S N -0.819 114.930 115.700 0.082 0.000 2.566 56 S HA 0.562 5.031 4.470 -0.001 0.000 0.298 56 S C -0.075 174.627 174.600 0.171 0.000 1.083 56 S CA -0.594 57.669 58.200 0.105 0.000 0.978 56 S CB 2.457 65.743 63.200 0.143 0.000 1.073 56 S HN -0.157 nan 8.310 nan 0.000 0.491 57 T N 2.973 117.607 114.554 0.134 0.000 2.767 57 T HA 0.496 4.846 4.350 -0.001 0.000 0.284 57 T C -1.163 173.680 174.700 0.239 0.000 0.973 57 T CA -0.093 62.109 62.100 0.171 0.000 0.996 57 T CB -0.054 68.867 68.868 0.088 0.000 0.927 57 T HN 0.488 nan 8.240 nan 0.000 0.456 58 F N 2.410 122.405 119.950 0.075 0.000 2.385 58 F HA 0.347 4.873 4.527 -0.001 0.000 0.360 58 F C 0.967 176.764 175.800 -0.005 0.000 1.122 58 F CA -0.675 57.403 58.000 0.130 0.000 1.090 58 F CB 1.276 40.337 39.000 0.101 0.000 1.150 58 F HN 0.370 nan 8.300 nan 0.000 0.472 59 T N 4.933 119.509 114.554 0.037 0.000 2.821 59 T HA 0.564 4.914 4.350 -0.001 0.000 0.307 59 T C -0.458 174.098 174.700 -0.239 0.000 1.034 59 T CA -0.513 61.527 62.100 -0.100 0.000 0.953 59 T CB 0.450 69.288 68.868 -0.050 0.000 0.968 59 T HN 0.418 nan 8.240 nan 0.000 0.462 60 V N 1.884 121.690 119.914 -0.181 0.000 3.102 60 V HA 0.706 4.825 4.120 -0.001 0.000 0.312 60 V C -0.252 175.764 176.094 -0.130 0.000 1.135 60 V CA -1.532 60.718 62.300 -0.084 0.000 1.022 60 V CB 1.334 33.190 31.823 0.054 0.000 1.056 60 V HN 0.689 nan 8.190 nan 0.000 0.436 61 L N 1.566 122.502 121.223 -0.479 0.000 2.483 61 L HA 0.269 4.608 4.340 -0.001 0.000 0.276 61 L C 1.736 178.491 176.870 -0.192 0.000 1.213 61 L CA 0.080 54.548 54.840 -0.621 0.000 0.843 61 L CB 0.265 41.870 42.059 -0.757 0.000 1.107 61 L HN 0.800 nan 8.230 nan 0.000 0.487 62 K N 1.786 122.083 120.400 -0.170 0.000 2.280 62 K HA -0.161 4.159 4.320 -0.001 0.000 0.202 62 K C 1.937 178.481 176.600 -0.095 0.000 1.047 62 K CA 1.088 57.390 56.287 0.024 0.000 0.942 62 K CB -0.061 32.401 32.500 -0.064 0.000 0.739 62 K HN 0.556 nan 8.250 nan 0.000 0.457 63 R N 0.003 120.313 120.500 -0.318 0.000 2.152 63 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 63 R C -0.052 175.992 176.300 -0.427 0.000 1.117 63 R CA 0.952 56.785 56.100 -0.444 0.000 0.981 63 R CB -0.399 29.501 30.300 -0.667 0.000 0.870 63 R HN 0.025 nan 8.270 nan 0.000 0.451 64 Y N 1.986 122.300 120.300 0.023 0.000 2.350 64 Y HA 0.343 4.892 4.550 -0.001 0.000 0.340 64 Y C 0.204 176.234 175.900 0.216 0.000 1.006 64 Y CA -0.759 57.393 58.100 0.085 0.000 1.166 64 Y CB 1.039 39.560 38.460 0.102 0.000 1.168 64 Y HN -0.016 nan 8.280 nan 0.000 0.502 65 Q N 1.693 121.691 119.800 0.331 0.000 2.413 65 Q HA 0.234 4.573 4.340 -0.001 0.000 0.276 65 Q C -0.176 175.981 176.000 0.262 0.000 1.099 65 Q CA -0.924 55.053 55.803 0.291 0.000 0.814 65 Q CB 2.258 31.137 28.738 0.234 0.000 1.379 65 Q HN 0.857 nan 8.270 nan 0.000 0.436 66 N N 1.229 120.050 118.700 0.202 0.000 2.727 66 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 66 N C -0.838 174.744 175.510 0.120 0.000 1.040 66 N CA -0.205 52.927 53.050 0.136 0.000 0.712 66 N CB -0.550 38.000 38.487 0.105 0.000 0.912 66 N HN 0.463 nan 8.380 nan 0.000 0.545 67 L N 0.371 121.667 121.223 0.121 0.000 2.483 67 L HA 0.159 4.498 4.340 -0.001 0.000 0.276 67 L C 0.687 177.543 176.870 -0.022 0.000 1.213 67 L CA 0.759 55.619 54.840 0.034 0.000 0.843 67 L CB 0.572 42.612 42.059 -0.033 0.000 1.107 67 L HN 0.240 nan 8.230 nan 0.000 0.487 68 K N 4.490 124.855 120.400 -0.058 0.000 2.553 68 K HA 0.409 4.729 4.320 -0.001 0.000 0.250 68 K C -2.723 173.817 176.600 -0.100 0.000 0.953 68 K CA -1.632 54.617 56.287 -0.062 0.000 0.800 68 K CB 2.710 35.197 32.500 -0.020 0.000 1.243 68 K HN 0.203 nan 8.250 nan 0.000 0.435 69 P HA 0.059 nan 4.420 nan 0.000 0.268 69 P C 0.326 177.591 177.300 -0.058 0.000 1.204 69 P CA -0.044 62.986 63.100 -0.116 0.000 0.768 69 P CB 0.438 32.078 31.700 -0.101 0.000 0.842 70 I N -0.081 120.462 120.570 -0.044 0.000 4.288 70 I HA 0.529 4.699 4.170 -0.001 0.000 0.331 70 I C 0.593 176.704 176.117 -0.010 0.000 1.322 70 I CA -0.187 61.101 61.300 -0.021 0.000 1.149 70 I CB 0.657 38.648 38.000 -0.015 0.000 1.112 70 I HN 0.394 nan 8.210 nan 0.000 0.403 71 G N 0.402 109.197 108.800 -0.008 0.000 2.356 71 G HA2 0.466 4.425 3.960 -0.001 0.000 0.294 71 G HA3 0.466 4.425 3.960 -0.001 0.000 0.294 71 G C -1.843 173.066 174.900 0.014 0.000 1.423 71 G CA -0.138 44.967 45.100 0.007 0.000 0.806 71 G HN 0.069 nan 8.290 nan 0.000 0.527 72 S N -1.481 114.237 115.700 0.031 0.000 2.536 72 S HA 0.852 5.321 4.470 -0.001 0.000 0.271 72 S C 0.188 174.817 174.600 0.048 0.000 1.134 72 S CA 0.501 58.720 58.200 0.032 0.000 0.897 72 S CB 1.379 64.609 63.200 0.050 0.000 1.094 72 S HN 1.881 nan 8.310 nan 0.000 0.473 73 G N 1.272 110.052 108.800 -0.035 0.000 3.251 73 G HA2 0.670 4.630 3.960 -0.001 0.000 0.248 73 G HA3 0.670 4.630 3.960 -0.001 0.000 0.248 73 G C 0.846 175.439 174.900 -0.513 0.000 1.320 73 G CA -0.008 45.024 45.100 -0.113 0.000 0.982 73 G HN 1.041 nan 8.290 nan 0.000 0.575 74 A N -1.086 121.251 122.820 -0.805 0.000 1.969 74 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 74 A C 2.012 179.338 177.584 -0.431 0.000 1.169 74 A CA 1.741 53.161 52.037 -1.028 0.000 0.635 74 A CB -0.362 18.244 19.000 -0.656 0.000 0.810 74 A HN 0.544 nan 8.150 nan 0.000 0.445 75 Q N -1.193 118.429 119.800 -0.296 0.000 2.403 75 Q HA 0.386 4.725 4.340 -0.001 0.000 0.203 75 Q C 0.952 176.800 176.000 -0.253 0.000 0.932 75 Q CA 0.306 55.952 55.803 -0.262 0.000 0.945 75 Q CB 0.261 28.870 28.738 -0.214 0.000 1.045 75 Q HN 0.786 nan 8.270 nan 0.000 0.511 76 G N 0.732 109.405 108.800 -0.212 0.000 2.408 76 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.204 76 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.204 76 G C -0.900 173.972 174.900 -0.047 0.000 1.186 76 G CA -0.944 44.077 45.100 -0.131 0.000 1.139 76 G HN 0.123 nan 8.290 nan 0.000 0.563 77 I N 0.796 121.387 120.570 0.036 0.000 2.428 77 I HA 0.530 4.699 4.170 -0.001 0.000 0.296 77 I C 0.239 176.459 176.117 0.171 0.000 0.985 77 I CA -0.904 60.462 61.300 0.110 0.000 1.260 77 I CB 1.692 39.799 38.000 0.178 0.000 1.389 77 I HN 0.353 nan 8.210 nan 0.000 0.484 78 V N 5.141 125.101 119.914 0.077 0.000 2.495 78 V HA 0.353 4.472 4.120 -0.001 0.000 0.298 78 V C -0.396 175.685 176.094 -0.021 0.000 1.031 78 V CA -0.551 61.789 62.300 0.067 0.000 0.871 78 V CB 1.633 33.469 31.823 0.022 0.000 0.988 78 V HN 0.799 nan 8.190 nan 0.000 0.432 79 C N 3.613 122.879 119.300 -0.057 0.000 2.411 79 C HA 0.849 5.308 4.460 -0.001 0.000 0.330 79 C C 0.854 175.816 174.990 -0.047 0.000 1.224 79 C CA -0.712 58.220 59.018 -0.143 0.000 1.770 79 C CB 1.156 28.693 27.740 -0.338 0.000 2.297 79 C HN 1.019 nan 8.230 nan 0.000 0.507 80 A N 2.069 124.870 122.820 -0.031 0.000 2.322 80 A HA 0.844 5.163 4.320 -0.001 0.000 0.269 80 A C -0.026 177.581 177.584 0.038 0.000 1.094 80 A CA 0.101 52.145 52.037 0.011 0.000 0.807 80 A CB 0.380 19.392 19.000 0.019 0.000 1.047 80 A HN 1.576 nan 8.150 nan 0.000 0.487 81 A N 0.123 122.995 122.820 0.087 0.000 2.612 81 A HA 0.572 4.891 4.320 -0.001 0.000 0.293 81 A C -1.543 176.180 177.584 0.231 0.000 1.075 81 A CA -0.479 51.652 52.037 0.158 0.000 0.680 81 A CB 0.623 19.724 19.000 0.169 0.000 1.279 81 A HN 1.421 nan 8.150 nan 0.000 0.411 82 Y N 1.413 121.797 120.300 0.140 0.000 2.326 82 Y HA 0.516 5.066 4.550 -0.001 0.000 0.337 82 Y C -0.378 175.629 175.900 0.177 0.000 1.023 82 Y CA -0.693 57.482 58.100 0.125 0.000 1.143 82 Y CB 1.134 39.639 38.460 0.075 0.000 1.183 82 Y HN 0.640 nan 8.280 nan 0.000 0.485 83 D N 4.972 125.088 120.400 -0.474 0.000 2.396 83 D HA 0.294 4.934 4.640 -0.001 0.000 0.225 83 D C 0.476 176.234 176.300 -0.903 0.000 1.121 83 D CA 0.123 53.864 54.000 -0.433 0.000 0.853 83 D CB 1.411 42.159 40.800 -0.088 0.000 1.043 83 D HN 0.783 nan 8.370 nan 0.000 0.500 84 A N 3.310 125.696 122.820 -0.724 0.000 2.121 84 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 84 A C 1.957 179.376 177.584 -0.274 0.000 1.154 84 A CA 0.719 52.471 52.037 -0.475 0.000 0.679 84 A CB 0.075 18.989 19.000 -0.144 0.000 0.795 84 A HN 0.490 nan 8.150 nan 0.000 0.458 85 V N -0.572 119.169 119.914 -0.289 0.000 2.426 85 V HA -0.061 4.058 4.120 -0.001 0.000 0.242 85 V C 2.284 178.298 176.094 -0.132 0.000 1.036 85 V CA 1.360 63.549 62.300 -0.185 0.000 1.044 85 V CB -0.381 31.321 31.823 -0.202 0.000 0.688 85 V HN 0.556 nan 8.190 nan 0.000 0.462 86 L N -0.271 120.866 121.223 -0.144 0.000 2.418 86 L HA 0.101 4.440 4.340 -0.001 0.000 0.218 86 L C 0.914 177.748 176.870 -0.060 0.000 1.125 86 L CA 0.683 55.478 54.840 -0.075 0.000 0.835 86 L CB -0.238 41.798 42.059 -0.039 0.000 0.953 86 L HN 0.455 nan 8.230 nan 0.000 0.454 87 D N 1.416 121.738 120.400 -0.130 0.000 2.705 87 D HA -0.201 4.439 4.640 -0.001 0.000 0.240 87 D C 0.108 176.473 176.300 0.108 0.000 1.137 87 D CA 0.667 54.676 54.000 0.015 0.000 0.677 87 D CB -0.271 40.587 40.800 0.097 0.000 1.049 87 D HN 0.616 nan 8.370 nan 0.000 0.427 88 R N -1.208 119.305 120.500 0.022 0.000 2.716 88 R HA 0.556 4.895 4.340 -0.001 0.000 0.271 88 R C -0.886 175.489 176.300 0.126 0.000 1.028 88 R CA -1.084 55.089 56.100 0.122 0.000 0.883 88 R CB 0.570 30.912 30.300 0.070 0.000 1.250 88 R HN -0.105 nan 8.270 nan 0.000 0.465 89 N N 0.446 119.249 118.700 0.171 0.000 2.525 89 N HA 0.376 5.116 4.740 -0.001 0.000 0.271 89 N C -0.172 175.400 175.510 0.103 0.000 1.194 89 N CA -0.274 52.872 53.050 0.160 0.000 0.964 89 N CB 1.727 40.299 38.487 0.141 0.000 1.126 89 N HN 0.510 nan 8.380 nan 0.000 0.452 90 V N -2.440 117.534 119.914 0.099 0.000 3.160 90 V HA 0.956 5.076 4.120 -0.001 0.000 0.310 90 V C -0.654 175.460 176.094 0.033 0.000 1.181 90 V CA -1.256 61.082 62.300 0.064 0.000 1.047 90 V CB 1.461 33.329 31.823 0.075 0.000 1.068 90 V HN 0.668 nan 8.190 nan 0.000 0.441 91 A N 1.943 124.769 122.820 0.009 0.000 2.317 91 A HA 0.915 5.235 4.320 -0.001 0.000 0.327 91 A C -0.634 176.938 177.584 -0.019 0.000 1.178 91 A CA -0.715 51.322 52.037 -0.000 0.000 0.817 91 A CB 0.734 19.735 19.000 0.001 0.000 1.189 91 A HN 0.912 nan 8.150 nan 0.000 0.489 92 I N 1.975 122.552 120.570 0.011 0.000 2.410 92 I HA 0.334 4.503 4.170 -0.001 0.000 0.286 92 I C -0.055 176.161 176.117 0.165 0.000 1.009 92 I CA -0.390 60.944 61.300 0.057 0.000 1.111 92 I CB 1.844 39.916 38.000 0.120 0.000 1.262 92 I HN 0.679 nan 8.210 nan 0.000 0.443 93 K N 7.163 127.602 120.400 0.065 0.000 2.265 93 K HA 0.352 4.672 4.320 -0.001 0.000 0.267 93 K C -0.627 175.891 176.600 -0.136 0.000 0.994 93 K CA -0.706 55.590 56.287 0.014 0.000 0.860 93 K CB 1.279 33.750 32.500 -0.048 0.000 1.099 93 K HN 0.468 nan 8.250 nan 0.000 0.448 94 K N 5.459 125.716 120.400 -0.239 0.000 2.234 94 K HA 0.198 4.518 4.320 -0.001 0.000 0.277 94 K C -1.050 175.215 176.600 -0.559 0.000 1.038 94 K CA -0.721 55.132 56.287 -0.723 0.000 0.888 94 K CB 0.618 32.416 32.500 -1.168 0.000 1.091 94 K HN 0.387 nan 8.250 nan 0.000 0.467 95 L N 3.452 124.320 121.223 -0.592 0.000 2.255 95 L HA 0.241 4.580 4.340 -0.001 0.000 0.289 95 L C -0.312 176.225 176.870 -0.556 0.000 1.046 95 L CA 0.144 54.696 54.840 -0.480 0.000 0.816 95 L CB 1.284 43.132 42.059 -0.352 0.000 1.197 95 L HN 0.530 nan 8.230 nan 0.000 0.427 96 S N 4.492 119.871 115.700 -0.534 0.000 2.411 96 S HA 0.358 4.827 4.470 -0.001 0.000 0.294 96 S C 0.291 174.535 174.600 -0.594 0.000 1.115 96 S CA -0.641 57.249 58.200 -0.517 0.000 1.071 96 S CB 0.169 63.118 63.200 -0.417 0.000 0.967 96 S HN 0.516 nan 8.310 nan 0.000 0.488 97 R N 1.658 121.734 120.500 -0.705 0.000 3.158 97 R HA -0.138 4.201 4.340 -0.001 0.000 0.244 97 R C -2.041 173.584 176.300 -1.126 0.000 0.900 97 R CA 0.248 55.651 56.100 -1.161 0.000 0.618 97 R CB -1.330 28.439 30.300 -0.885 0.000 1.061 97 R HN 0.517 nan 8.270 nan 0.000 0.471 98 P HA -0.189 nan 4.420 nan 0.000 0.222 98 P C 0.876 178.001 177.300 -0.292 0.000 1.147 98 P CA 1.254 64.079 63.100 -0.458 0.000 0.790 98 P CB -0.140 31.411 31.700 -0.249 0.000 0.780 99 F N 0.746 120.659 119.950 -0.061 0.000 2.802 99 F HA 0.101 4.627 4.527 -0.001 0.000 0.300 99 F C 2.187 177.996 175.800 0.015 0.000 1.168 99 F CA -0.239 57.769 58.000 0.013 0.000 1.433 99 F CB -1.823 37.248 39.000 0.118 0.000 1.115 99 F HN -0.024 nan 8.300 nan 0.000 0.582 100 Q N 2.108 121.798 119.800 -0.183 0.000 2.224 100 Q HA -0.092 4.248 4.340 -0.001 0.000 0.203 100 Q C -0.289 175.743 176.000 0.054 0.000 0.970 100 Q CA 1.243 57.022 55.803 -0.041 0.000 0.865 100 Q CB -0.563 28.068 28.738 -0.179 0.000 0.922 100 Q HN 0.687 nan 8.270 nan 0.000 0.445 101 N N -2.136 116.583 118.700 0.033 0.000 2.934 101 N HA 0.061 4.801 4.740 -0.001 0.000 0.253 101 N C -0.073 175.403 175.510 -0.057 0.000 1.466 101 N CA -0.775 52.291 53.050 0.026 0.000 0.858 101 N CB 0.600 39.082 38.487 -0.009 0.000 1.459 101 N HN -0.221 nan 8.380 nan 0.000 0.532 102 Q N -0.411 119.380 119.800 -0.015 0.000 2.096 102 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 102 Q C 0.909 176.785 176.000 -0.207 0.000 0.982 102 Q CA 2.360 58.126 55.803 -0.062 0.000 0.850 102 Q CB -0.561 28.250 28.738 0.123 0.000 0.901 102 Q HN 0.803 nan 8.270 nan 0.000 0.422 103 T N 0.516 114.971 114.554 -0.165 0.000 2.737 103 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 103 T C 1.645 176.205 174.700 -0.235 0.000 1.038 103 T CA 1.108 63.086 62.100 -0.202 0.000 1.144 103 T CB -0.231 68.490 68.868 -0.244 0.000 0.866 103 T HN 0.319 nan 8.240 nan 0.000 0.434 104 H N 1.113 120.056 119.070 -0.212 0.000 2.353 104 H HA 0.154 4.709 4.556 -0.001 0.000 0.300 104 H C 2.580 177.728 175.328 -0.299 0.000 1.090 104 H CA 1.314 57.220 56.048 -0.236 0.000 1.327 104 H CB -0.713 28.903 29.762 -0.244 0.000 1.383 104 H HN 0.389 nan 8.280 nan 0.000 0.508 105 A N 0.983 123.619 122.820 -0.307 0.000 1.873 105 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 105 A C 2.423 179.535 177.584 -0.787 0.000 1.186 105 A CA 2.008 53.691 52.037 -0.590 0.000 0.616 105 A CB -0.276 18.076 19.000 -1.081 0.000 0.823 105 A HN 0.321 nan 8.150 nan 0.000 0.442 106 K N -0.173 119.731 120.400 -0.828 0.000 2.103 106 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 106 K C 2.221 178.736 176.600 -0.141 0.000 1.052 106 K CA 1.425 57.396 56.287 -0.527 0.000 0.945 106 K CB -0.251 32.111 32.500 -0.230 0.000 0.722 106 K HN 0.380 nan 8.250 nan 0.000 0.443 107 R N -0.107 120.320 120.500 -0.123 0.000 2.081 107 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 107 R C 2.062 178.351 176.300 -0.020 0.000 1.131 107 R CA 1.477 57.552 56.100 -0.041 0.000 0.960 107 R CB -0.406 29.871 30.300 -0.038 0.000 0.856 107 R HN 0.305 nan 8.270 nan 0.000 0.436 108 A N 0.060 122.855 122.820 -0.043 0.000 1.902 108 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 108 A C 2.009 179.624 177.584 0.051 0.000 1.181 108 A CA 1.314 53.345 52.037 -0.010 0.000 0.623 108 A CB -0.877 18.109 19.000 -0.023 0.000 0.818 108 A HN 0.588 nan 8.150 nan 0.000 0.443 109 Y N 0.374 120.654 120.300 -0.033 0.000 2.145 109 Y HA -0.201 4.349 4.550 -0.001 0.000 0.286 109 Y C 2.517 178.445 175.900 0.047 0.000 1.145 109 Y CA 2.183 60.318 58.100 0.058 0.000 1.148 109 Y CB -0.465 38.099 38.460 0.174 0.000 0.981 109 Y HN 0.306 nan 8.280 nan 0.000 0.507 110 R N 0.422 120.895 120.500 -0.045 0.000 2.083 110 R HA -0.226 4.113 4.340 -0.001 0.000 0.237 110 R C 2.424 178.624 176.300 -0.167 0.000 1.137 110 R CA 1.997 58.019 56.100 -0.131 0.000 0.951 110 R CB -0.457 29.845 30.300 0.003 0.000 0.851 110 R HN 0.566 nan 8.270 nan 0.000 0.434 111 E N 0.217 120.396 120.200 -0.034 0.000 2.058 111 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 111 E C 2.022 178.609 176.600 -0.020 0.000 0.997 111 E CA 1.510 57.950 56.400 0.067 0.000 0.801 111 E CB -0.092 29.664 29.700 0.093 0.000 0.746 111 E HN 0.382 nan 8.360 nan 0.000 0.450 112 L N 0.064 121.238 121.223 -0.081 0.000 1.994 112 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 112 L C 2.572 179.343 176.870 -0.165 0.000 1.071 112 L CA 1.011 55.795 54.840 -0.093 0.000 0.745 112 L CB -0.388 41.624 42.059 -0.077 0.000 0.892 112 L HN 0.123 nan 8.230 nan 0.000 0.431 113 V N -0.012 119.715 119.914 -0.313 0.000 2.295 113 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 113 V C 2.337 178.273 176.094 -0.263 0.000 1.049 113 V CA 1.693 63.806 62.300 -0.312 0.000 1.024 113 V CB -0.378 31.169 31.823 -0.460 0.000 0.648 113 V HN 0.345 nan 8.190 nan 0.000 0.447 114 L N -1.142 119.858 121.223 -0.371 0.000 2.093 114 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 114 L C 2.572 179.230 176.870 -0.352 0.000 1.085 114 L CA 1.105 55.619 54.840 -0.544 0.000 0.755 114 L CB -0.484 40.844 42.059 -1.217 0.000 0.904 114 L HN 0.306 nan 8.230 nan 0.000 0.435 115 M N -0.232 119.285 119.600 -0.137 0.000 2.279 115 M HA -0.175 4.305 4.480 -0.001 0.000 0.264 115 M C 1.971 178.291 176.300 0.034 0.000 1.062 115 M CA 1.627 56.980 55.300 0.088 0.000 1.099 115 M CB -0.718 31.961 32.600 0.132 0.000 1.394 115 M HN 0.186 nan 8.290 nan 0.000 0.426 116 K N -1.125 119.259 120.400 -0.026 0.000 2.305 116 K HA 0.001 4.321 4.320 -0.001 0.000 0.199 116 K C 1.997 178.592 176.600 -0.009 0.000 1.047 116 K CA 0.603 56.882 56.287 -0.013 0.000 0.976 116 K CB 0.214 32.695 32.500 -0.031 0.000 0.765 116 K HN 0.320 nan 8.250 nan 0.000 0.474 117 C N 0.117 119.398 119.300 -0.032 0.000 2.541 117 C HA 0.131 4.590 4.460 -0.001 0.000 0.284 117 C C 1.085 176.099 174.990 0.040 0.000 1.341 117 C CA -0.543 58.467 59.018 -0.012 0.000 1.732 117 C CB 0.165 27.874 27.740 -0.052 0.000 2.126 117 C HN 0.031 nan 8.230 nan 0.000 0.505 118 V N 3.499 123.446 119.914 0.055 0.000 2.572 118 V HA 0.195 4.315 4.120 -0.001 0.000 0.291 118 V C -0.252 175.946 176.094 0.174 0.000 1.039 118 V CA 0.689 63.091 62.300 0.170 0.000 1.055 118 V CB 0.437 32.399 31.823 0.232 0.000 0.969 118 V HN 0.545 nan 8.190 nan 0.000 0.482 119 N N 3.589 122.405 118.700 0.192 0.000 2.609 119 N HA 0.296 5.036 4.740 -0.001 0.000 0.268 119 N C -1.153 174.359 175.510 0.003 0.000 1.106 119 N CA -0.388 52.717 53.050 0.092 0.000 0.823 119 N CB 0.542 39.067 38.487 0.063 0.000 1.263 119 N HN 0.815 nan 8.380 nan 0.000 0.533 120 H N 1.895 120.874 119.070 -0.152 0.000 2.974 120 H HA 0.211 4.767 4.556 -0.001 0.000 0.366 120 H C 0.315 175.542 175.328 -0.168 0.000 1.155 120 H CA -0.400 55.466 56.048 -0.304 0.000 1.186 120 H CB 1.700 31.085 29.762 -0.628 0.000 1.799 120 H HN 0.520 nan 8.280 nan 0.000 0.541 121 K N 2.106 122.218 120.400 -0.479 0.000 2.280 121 K HA -0.071 4.249 4.320 -0.001 0.000 0.202 121 K C 0.311 176.880 176.600 -0.053 0.000 1.047 121 K CA 1.902 58.057 56.287 -0.219 0.000 0.942 121 K CB 0.066 32.409 32.500 -0.261 0.000 0.739 121 K HN 0.364 nan 8.250 nan 0.000 0.457 122 N N 0.316 119.116 118.700 0.167 0.000 2.230 122 N HA 0.144 4.883 4.740 -0.001 0.000 0.202 122 N C -0.849 174.672 175.510 0.019 0.000 1.119 122 N CA -0.158 52.930 53.050 0.064 0.000 0.851 122 N CB 0.487 38.980 38.487 0.010 0.000 0.990 122 N HN 0.067 nan 8.380 nan 0.000 0.497 123 I N 1.234 121.844 120.570 0.068 0.000 2.404 123 I HA 0.270 4.439 4.170 -0.001 0.000 0.293 123 I C 0.181 176.302 176.117 0.006 0.000 0.992 123 I CA -1.363 59.946 61.300 0.015 0.000 1.149 123 I CB 1.209 39.270 38.000 0.103 0.000 1.315 123 I HN -0.043 nan 8.210 nan 0.000 0.446 124 I N 4.840 125.386 120.570 -0.040 0.000 2.775 124 I HA -0.056 4.114 4.170 -0.001 0.000 0.290 124 I C 0.562 176.691 176.117 0.021 0.000 1.203 124 I CA 1.046 62.331 61.300 -0.025 0.000 1.433 124 I CB 0.488 38.455 38.000 -0.055 0.000 1.354 124 I HN 0.519 nan 8.210 nan 0.000 0.579 125 S N 7.690 123.404 115.700 0.023 0.000 2.499 125 S HA 0.415 4.884 4.470 -0.001 0.000 0.279 125 S C -0.540 174.086 174.600 0.044 0.000 1.219 125 S CA -0.611 57.614 58.200 0.042 0.000 1.062 125 S CB 1.027 64.244 63.200 0.029 0.000 0.978 125 S HN 0.563 nan 8.310 nan 0.000 0.489 126 L N 4.816 126.074 121.223 0.059 0.000 2.319 126 L HA 0.358 4.697 4.340 -0.001 0.000 0.280 126 L C 0.322 177.225 176.870 0.056 0.000 1.099 126 L CA 0.385 55.258 54.840 0.055 0.000 0.828 126 L CB 0.129 42.224 42.059 0.061 0.000 1.150 126 L HN 0.756 nan 8.230 nan 0.000 0.442 127 L N 3.434 124.695 121.223 0.063 0.000 2.388 127 L HA 0.372 4.711 4.340 -0.001 0.000 0.209 127 L C 0.289 177.224 176.870 0.109 0.000 1.061 127 L CA 0.065 54.953 54.840 0.081 0.000 0.834 127 L CB -0.088 42.027 42.059 0.094 0.000 1.029 127 L HN 0.699 nan 8.230 nan 0.000 0.473 128 N N -1.210 117.565 118.700 0.126 0.000 2.859 128 N HA 0.478 5.218 4.740 -0.001 0.000 0.250 128 N C -1.763 173.844 175.510 0.161 0.000 1.341 128 N CA -0.257 52.902 53.050 0.182 0.000 0.881 128 N CB 2.473 41.145 38.487 0.308 0.000 1.516 128 N HN -0.264 nan 8.380 nan 0.000 0.503 129 V N 2.161 122.189 119.914 0.189 0.000 2.808 129 V HA 0.760 4.880 4.120 -0.001 0.000 0.308 129 V C -1.213 175.040 176.094 0.265 0.000 1.099 129 V CA -0.673 61.700 62.300 0.122 0.000 0.920 129 V CB 1.350 33.210 31.823 0.062 0.000 1.014 129 V HN 0.632 nan 8.190 nan 0.000 0.425 130 F N 0.901 120.973 119.950 0.204 0.000 2.668 130 F HA 0.868 5.394 4.527 -0.001 0.000 0.309 130 F C -0.715 175.280 175.800 0.324 0.000 1.117 130 F CA -0.800 57.349 58.000 0.249 0.000 0.951 130 F CB 1.935 41.115 39.000 0.300 0.000 1.323 130 F HN 0.448 nan 8.300 nan 0.000 0.451 131 T N 1.696 116.585 114.554 0.558 0.000 2.876 131 T HA 0.532 4.881 4.350 -0.001 0.000 0.289 131 T C -2.210 172.686 174.700 0.327 0.000 1.014 131 T CA -2.091 60.314 62.100 0.508 0.000 0.986 131 T CB 1.904 71.100 68.868 0.547 0.000 1.021 131 T HN 0.571 nan 8.240 nan 0.000 0.458 132 P HA 0.053 nan 4.420 nan 0.000 0.225 132 P C 0.070 177.178 177.300 -0.320 0.000 1.156 132 P CA 0.471 63.080 63.100 -0.817 0.000 0.787 132 P CB 0.281 31.466 31.700 -0.858 0.000 0.802 133 Q N 0.170 119.978 119.800 0.013 0.000 2.340 133 Q HA 0.135 4.475 4.340 -0.001 0.000 0.249 133 Q C 1.366 177.465 176.000 0.165 0.000 0.957 133 Q CA 0.305 56.166 55.803 0.096 0.000 0.882 133 Q CB 0.676 29.525 28.738 0.184 0.000 1.235 133 Q HN -0.073 nan 8.270 nan 0.000 0.439 134 K N 0.094 120.568 120.400 0.124 0.000 2.354 134 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 134 K C 0.296 176.988 176.600 0.154 0.000 1.045 134 K CA 0.462 56.833 56.287 0.140 0.000 1.026 134 K CB 0.554 33.112 32.500 0.096 0.000 0.866 134 K HN 0.829 nan 8.250 nan 0.000 0.530 135 T N -2.282 112.327 114.554 0.092 0.000 2.883 135 T HA 0.287 4.636 4.350 -0.001 0.000 0.296 135 T C 0.782 175.314 174.700 -0.281 0.000 1.117 135 T CA -0.887 61.207 62.100 -0.011 0.000 1.006 135 T CB 1.511 70.367 68.868 -0.020 0.000 1.191 135 T HN -0.120 nan 8.240 nan 0.000 0.508 136 L N 1.077 121.958 121.223 -0.570 0.000 2.079 136 L HA 0.048 4.387 4.340 -0.001 0.000 0.210 136 L C 2.182 178.845 176.870 -0.344 0.000 1.081 136 L CA 2.026 56.354 54.840 -0.854 0.000 0.752 136 L CB -1.233 40.455 42.059 -0.618 0.000 0.896 136 L HN 0.852 nan 8.230 nan 0.000 0.433 137 E N -0.184 119.897 120.200 -0.198 0.000 2.150 137 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 137 E C 2.050 178.612 176.600 -0.063 0.000 0.985 137 E CA 1.423 57.756 56.400 -0.113 0.000 0.814 137 E CB -0.182 29.473 29.700 -0.075 0.000 0.752 137 E HN 0.626 nan 8.360 nan 0.000 0.466 138 E N -0.044 120.132 120.200 -0.040 0.000 2.371 138 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 138 E C -0.073 176.566 176.600 0.065 0.000 1.012 138 E CA -0.302 56.104 56.400 0.010 0.000 0.860 138 E CB -0.015 29.698 29.700 0.022 0.000 0.811 138 E HN 0.131 nan 8.360 nan 0.000 0.502 139 F N 1.922 121.796 119.950 -0.126 0.000 2.612 139 F HA -0.159 4.367 4.527 -0.001 0.000 0.389 139 F C 1.023 176.887 175.800 0.108 0.000 1.055 139 F CA 0.703 58.678 58.000 -0.041 0.000 1.232 139 F CB 0.567 39.447 39.000 -0.200 0.000 1.044 139 F HN -0.119 nan 8.300 nan 0.000 0.560 140 Q N 2.857 122.431 119.800 -0.377 0.000 2.599 140 Q HA 0.167 4.506 4.340 -0.001 0.000 0.229 140 Q C -0.606 175.015 176.000 -0.631 0.000 0.800 140 Q CA 0.389 55.966 55.803 -0.377 0.000 0.937 140 Q CB 0.519 29.152 28.738 -0.175 0.000 1.285 140 Q HN 0.587 nan 8.270 nan 0.000 0.600 141 D N 0.423 120.545 120.400 -0.463 0.000 2.457 141 D HA 0.482 5.121 4.640 -0.001 0.000 0.240 141 D C -0.731 175.457 176.300 -0.187 0.000 1.041 141 D CA -0.471 53.282 54.000 -0.412 0.000 0.861 141 D CB 3.039 43.603 40.800 -0.393 0.000 1.394 141 D HN -0.227 nan 8.370 nan 0.000 0.473 142 V N 1.867 121.601 119.914 -0.300 0.000 2.495 142 V HA 0.329 4.449 4.120 -0.001 0.000 0.298 142 V C -1.124 174.680 176.094 -0.485 0.000 1.031 142 V CA -0.726 61.493 62.300 -0.135 0.000 0.871 142 V CB 1.125 32.950 31.823 0.004 0.000 0.988 142 V HN 0.399 nan 8.190 nan 0.000 0.432 143 Y N 4.673 124.687 120.300 -0.476 0.000 2.328 143 Y HA 0.629 5.178 4.550 -0.001 0.000 0.337 143 Y C -0.005 175.559 175.900 -0.561 0.000 0.966 143 Y CA -0.715 56.971 58.100 -0.691 0.000 1.136 143 Y CB 1.546 39.189 38.460 -1.361 0.000 1.170 143 Y HN 0.422 nan 8.280 nan 0.000 0.470 144 L N 4.750 125.848 121.223 -0.208 0.000 2.272 144 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 144 L C -0.725 176.094 176.870 -0.084 0.000 1.032 144 L CA -1.059 53.712 54.840 -0.116 0.000 0.810 144 L CB 1.085 43.100 42.059 -0.073 0.000 1.205 144 L HN 0.309 nan 8.230 nan 0.000 0.422 145 V N 4.242 124.125 119.914 -0.051 0.000 2.383 145 V HA 0.428 4.548 4.120 -0.001 0.000 0.275 145 V C 0.175 176.269 176.094 0.000 0.000 1.036 145 V CA -0.227 62.042 62.300 -0.051 0.000 0.889 145 V CB 1.431 33.219 31.823 -0.058 0.000 0.985 145 V HN 0.685 nan 8.190 nan 0.000 0.459 146 M N 3.335 122.931 119.600 -0.006 0.000 2.716 146 M HA 0.454 4.933 4.480 -0.001 0.000 0.307 146 M C 0.042 176.353 176.300 0.017 0.000 1.223 146 M CA -0.571 54.736 55.300 0.011 0.000 0.871 146 M CB 2.051 34.651 32.600 -0.000 0.000 1.739 146 M HN 0.792 nan 8.290 nan 0.000 0.475 147 E N 0.912 121.124 120.200 0.021 0.000 2.418 147 E HA 0.330 4.679 4.350 -0.001 0.000 0.261 147 E C -1.234 175.374 176.600 0.014 0.000 1.070 147 E CA -0.506 55.907 56.400 0.022 0.000 0.931 147 E CB 0.611 30.321 29.700 0.017 0.000 0.954 147 E HN 0.475 nan 8.360 nan 0.000 0.439 148 L N 2.978 124.214 121.223 0.020 0.000 2.329 148 L HA 0.365 4.704 4.340 -0.001 0.000 0.279 148 L C -0.583 176.294 176.870 0.012 0.000 1.014 148 L CA -0.542 54.309 54.840 0.017 0.000 0.814 148 L CB 1.553 43.630 42.059 0.030 0.000 1.257 148 L HN 0.717 nan 8.230 nan 0.000 0.424 149 M N 1.933 121.534 119.600 0.002 0.000 2.517 149 M HA 0.404 4.883 4.480 -0.001 0.000 0.248 149 M C -0.025 176.276 176.300 0.002 0.000 0.923 149 M CA -0.395 54.904 55.300 -0.001 0.000 1.314 149 M CB 0.461 33.052 32.600 -0.014 0.000 1.392 149 M HN 0.478 nan 8.290 nan 0.000 0.711 150 D N -0.501 119.898 120.400 -0.002 0.000 2.455 150 D HA 0.474 5.114 4.640 -0.001 0.000 0.228 150 D C -0.251 176.048 176.300 -0.002 0.000 1.070 150 D CA 0.474 54.475 54.000 0.001 0.000 0.881 150 D CB 1.049 41.850 40.800 0.003 0.000 1.087 150 D HN 0.523 nan 8.370 nan 0.000 0.498 151 A N 0.045 122.860 122.820 -0.008 0.000 2.608 151 A HA 0.381 4.701 4.320 -0.001 0.000 0.292 151 A C -1.138 176.436 177.584 -0.017 0.000 1.066 151 A CA -0.706 51.326 52.037 -0.009 0.000 0.676 151 A CB 1.369 20.366 19.000 -0.005 0.000 1.277 151 A HN -0.059 nan 8.150 nan 0.000 0.413 152 N N 0.837 119.528 118.700 -0.015 0.000 2.524 152 N HA 0.226 4.965 4.740 -0.001 0.000 0.283 152 N C 0.810 176.305 175.510 -0.026 0.000 1.142 152 N CA -0.464 52.572 53.050 -0.023 0.000 0.984 152 N CB 1.264 39.742 38.487 -0.015 0.000 1.155 152 N HN 0.671 nan 8.380 nan 0.000 0.467 153 L N 1.812 123.009 121.223 -0.043 0.000 2.127 153 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 153 L C 2.219 179.074 176.870 -0.025 0.000 1.089 153 L CA 1.082 55.895 54.840 -0.044 0.000 0.757 153 L CB -0.202 41.812 42.059 -0.075 0.000 0.899 153 L HN 0.687 nan 8.230 nan 0.000 0.434 154 C N -0.421 118.867 119.300 -0.021 0.000 2.403 154 C HA -0.218 4.241 4.460 -0.001 0.000 0.279 154 C C 2.676 177.677 174.990 0.017 0.000 1.269 154 C CA 0.817 59.839 59.018 0.006 0.000 1.774 154 C CB -0.917 26.831 27.740 0.014 0.000 1.993 154 C HN 0.575 nan 8.230 nan 0.000 0.496 155 Q N -0.231 119.574 119.800 0.009 0.000 2.123 155 Q HA -0.097 4.242 4.340 -0.001 0.000 0.199 155 Q C 2.288 178.299 176.000 0.018 0.000 0.966 155 Q CA 1.246 57.056 55.803 0.012 0.000 0.845 155 Q CB -0.160 28.581 28.738 0.005 0.000 0.907 155 Q HN 0.584 nan 8.270 nan 0.000 0.439 156 V N 0.925 120.848 119.914 0.015 0.000 2.453 156 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 156 V C 2.067 178.189 176.094 0.047 0.000 1.048 156 V CA 1.256 63.570 62.300 0.023 0.000 1.049 156 V CB -0.379 31.449 31.823 0.008 0.000 0.672 156 V HN 0.366 nan 8.190 nan 0.000 0.457 157 I N 0.069 120.666 120.570 0.046 0.000 2.335 157 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 157 I C 2.489 178.713 176.117 0.178 0.000 1.129 157 I CA 1.163 62.507 61.300 0.073 0.000 1.402 157 I CB -0.201 37.830 38.000 0.052 0.000 1.069 157 I HN 0.357 nan 8.210 nan 0.000 0.424 158 Q N -0.170 119.700 119.800 0.118 0.000 2.435 158 Q HA 0.092 4.432 4.340 -0.001 0.000 0.207 158 Q C 0.683 176.689 176.000 0.010 0.000 0.956 158 Q CA 0.702 56.555 55.803 0.083 0.000 0.917 158 Q CB -0.018 28.732 28.738 0.020 0.000 0.997 158 Q HN 0.504 nan 8.270 nan 0.000 0.497 159 M N 0.262 119.903 119.600 0.068 0.000 2.359 159 M HA 0.188 4.667 4.480 -0.001 0.000 0.322 159 M C 0.208 176.575 176.300 0.112 0.000 1.166 159 M CA -0.262 55.057 55.300 0.031 0.000 1.067 159 M CB 1.055 33.676 32.600 0.036 0.000 1.523 159 M HN -0.152 nan 8.290 nan 0.000 0.467 160 E N 2.165 122.386 120.200 0.035 0.000 2.152 160 E HA 0.376 4.726 4.350 -0.001 0.000 0.285 160 E C -1.588 175.048 176.600 0.061 0.000 1.043 160 E CA -0.214 56.232 56.400 0.077 0.000 0.839 160 E CB 0.634 30.343 29.700 0.014 0.000 1.069 160 E HN 0.496 nan 8.360 nan 0.000 0.399 161 L N 4.871 126.134 121.223 0.067 0.000 2.325 161 L HA 0.304 4.644 4.340 -0.001 0.000 0.278 161 L C 0.524 177.409 176.870 0.025 0.000 1.023 161 L CA -1.059 53.812 54.840 0.052 0.000 0.811 161 L CB 1.396 43.496 42.059 0.068 0.000 1.249 161 L HN 0.672 nan 8.230 nan 0.000 0.431 162 D N 0.506 120.931 120.400 0.042 0.000 2.363 162 D HA -0.056 4.584 4.640 -0.001 0.000 0.240 162 D C 0.496 176.847 176.300 0.085 0.000 1.236 162 D CA -0.336 53.686 54.000 0.038 0.000 0.927 162 D CB 0.982 41.839 40.800 0.094 0.000 1.150 162 D HN 0.512 nan 8.370 nan 0.000 0.458 163 H N -0.245 118.963 119.070 0.230 0.000 2.462 163 H HA -0.045 4.511 4.556 -0.000 0.000 0.292 163 H C 1.468 176.909 175.328 0.187 0.000 1.049 163 H CA 0.961 57.160 56.048 0.252 0.000 1.334 163 H CB 0.267 30.178 29.762 0.249 0.000 1.404 163 H HN 0.477 nan 8.280 nan 0.000 0.544 164 E N 0.634 121.032 120.200 0.331 0.000 2.072 164 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 164 E C 2.389 179.193 176.600 0.340 0.000 0.985 164 E CA 0.671 57.286 56.400 0.359 0.000 0.801 164 E CB 0.003 29.880 29.700 0.295 0.000 0.750 164 E HN 0.330 nan 8.360 nan 0.000 0.452 165 R N -0.502 120.131 120.500 0.221 0.000 2.075 165 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 165 R C 2.382 178.779 176.300 0.161 0.000 1.114 165 R CA 1.140 57.338 56.100 0.163 0.000 0.972 165 R CB -0.223 30.145 30.300 0.114 0.000 0.869 165 R HN 0.196 nan 8.270 nan 0.000 0.437 166 M N 0.812 120.526 119.600 0.190 0.000 2.067 166 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 166 M C 2.236 178.674 176.300 0.231 0.000 1.069 166 M CA 2.212 57.638 55.300 0.210 0.000 1.117 166 M CB -0.030 32.749 32.600 0.298 0.000 1.334 166 M HN 0.153 nan 8.290 nan 0.000 0.407 167 S N -0.769 115.058 115.700 0.211 0.000 2.399 167 S HA -0.214 4.255 4.470 -0.001 0.000 0.231 167 S C 1.868 176.602 174.600 0.224 0.000 1.022 167 S CA 1.153 59.432 58.200 0.131 0.000 0.983 167 S CB -1.067 62.011 63.200 -0.203 0.000 0.803 167 S HN 0.689 nan 8.310 nan 0.000 0.480 168 Y N 2.417 122.668 120.300 -0.082 0.000 2.263 168 Y HA 0.204 4.754 4.550 -0.001 0.000 0.292 168 Y C 1.912 177.675 175.900 -0.228 0.000 1.130 168 Y CA 0.620 58.365 58.100 -0.592 0.000 1.179 168 Y CB -0.519 37.357 38.460 -0.974 0.000 0.998 168 Y HN 0.206 nan 8.280 nan 0.000 0.532 169 L N -0.621 120.495 121.223 -0.178 0.000 2.042 169 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 169 L C 2.409 179.191 176.870 -0.146 0.000 1.076 169 L CA 1.441 56.156 54.840 -0.208 0.000 0.749 169 L CB -0.737 41.274 42.059 -0.080 0.000 0.893 169 L HN 0.249 nan 8.230 nan 0.000 0.432 170 L N -1.718 119.498 121.223 -0.012 0.000 2.056 170 L HA -0.242 4.097 4.340 -0.001 0.000 0.207 170 L C 2.657 179.550 176.870 0.039 0.000 1.078 170 L CA 1.106 55.968 54.840 0.036 0.000 0.749 170 L CB -0.728 41.419 42.059 0.147 0.000 0.901 170 L HN 0.193 nan 8.230 nan 0.000 0.433 171 Y N 1.283 121.559 120.300 -0.039 0.000 2.114 171 Y HA -0.345 4.205 4.550 -0.001 0.000 0.282 171 Y C 2.634 178.459 175.900 -0.125 0.000 1.165 171 Y CA 1.842 59.933 58.100 -0.015 0.000 1.148 171 Y CB -0.407 38.084 38.460 0.051 0.000 0.972 171 Y HN 0.191 nan 8.280 nan 0.000 0.504 172 Q N -0.527 119.030 119.800 -0.406 0.000 2.119 172 Q HA -0.190 4.149 4.340 -0.001 0.000 0.201 172 Q C 2.359 178.156 176.000 -0.338 0.000 0.972 172 Q CA 1.876 57.387 55.803 -0.488 0.000 0.847 172 Q CB -0.205 28.233 28.738 -0.501 0.000 0.903 172 Q HN 0.575 nan 8.270 nan 0.000 0.433 173 M N 0.218 119.668 119.600 -0.250 0.000 2.080 173 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 173 M C 2.088 178.266 176.300 -0.204 0.000 1.068 173 M CA 1.472 56.652 55.300 -0.200 0.000 1.109 173 M CB -0.303 32.210 32.600 -0.145 0.000 1.342 173 M HN 0.218 nan 8.290 nan 0.000 0.405 174 L N -0.850 120.262 121.223 -0.185 0.000 2.083 174 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 174 L C 2.595 179.324 176.870 -0.235 0.000 1.083 174 L CA 0.959 55.704 54.840 -0.159 0.000 0.752 174 L CB -0.715 41.307 42.059 -0.061 0.000 0.899 174 L HN 0.444 nan 8.230 nan 0.000 0.433 175 C N -0.134 118.953 119.300 -0.355 0.000 2.446 175 C HA -0.078 4.382 4.460 -0.001 0.000 0.277 175 C C 2.913 177.671 174.990 -0.386 0.000 1.275 175 C CA 0.861 59.664 59.018 -0.358 0.000 1.727 175 C CB -1.511 25.968 27.740 -0.435 0.000 2.010 175 C HN 0.699 nan 8.230 nan 0.000 0.486 176 G N 0.249 108.838 108.800 -0.351 0.000 2.402 176 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 176 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 176 G C 1.500 176.236 174.900 -0.272 0.000 1.162 176 G CA 0.635 45.519 45.100 -0.360 0.000 0.777 176 G HN 0.519 nan 8.290 nan 0.000 0.539 177 I N 0.430 120.837 120.570 -0.273 0.000 2.286 177 I HA -0.119 4.050 4.170 -0.001 0.000 0.248 177 I C 2.675 178.467 176.117 -0.541 0.000 1.115 177 I CA 1.367 62.450 61.300 -0.360 0.000 1.392 177 I CB -0.036 37.757 38.000 -0.345 0.000 1.065 177 I HN 0.118 nan 8.210 nan 0.000 0.418 178 K N 0.740 120.925 120.400 -0.358 0.000 2.009 178 K HA -0.299 4.020 4.320 -0.001 0.000 0.210 178 K C 2.175 178.705 176.600 -0.116 0.000 1.049 178 K CA 1.975 58.133 56.287 -0.215 0.000 0.929 178 K CB -0.537 31.901 32.500 -0.104 0.000 0.714 178 K HN 0.306 nan 8.250 nan 0.000 0.440 179 H N -0.575 118.340 119.070 -0.258 0.000 2.319 179 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 179 H C 1.614 176.903 175.328 -0.065 0.000 1.092 179 H CA 2.062 57.994 56.048 -0.194 0.000 1.302 179 H CB -0.257 29.236 29.762 -0.448 0.000 1.373 179 H HN 0.146 nan 8.280 nan 0.000 0.497 180 L N 0.274 121.489 121.223 -0.012 0.000 2.012 180 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 180 L C 2.227 179.176 176.870 0.132 0.000 1.073 180 L CA 2.088 56.975 54.840 0.078 0.000 0.748 180 L CB -1.202 40.951 42.059 0.157 0.000 0.891 180 L HN 0.541 nan 8.230 nan 0.000 0.431 181 H N -1.812 117.269 119.070 0.018 0.000 2.421 181 H HA -0.102 4.453 4.556 -0.001 0.000 0.298 181 H C 2.253 177.576 175.328 -0.009 0.000 1.087 181 H CA 1.034 57.099 56.048 0.028 0.000 1.330 181 H CB 0.159 29.947 29.762 0.044 0.000 1.388 181 H HN 0.450 nan 8.280 nan 0.000 0.526 182 S N 0.397 116.137 115.700 0.066 0.000 2.481 182 S HA 0.044 4.513 4.470 -0.001 0.000 0.231 182 S C 1.924 176.492 174.600 -0.054 0.000 0.996 182 S CA 0.476 58.671 58.200 -0.009 0.000 0.942 182 S CB 0.213 63.377 63.200 -0.059 0.000 0.768 182 S HN 0.391 nan 8.310 nan 0.000 0.520 183 A N 0.303 123.079 122.820 -0.074 0.000 2.345 183 A HA 0.642 4.961 4.320 -0.001 0.000 0.225 183 A C 1.573 179.150 177.584 -0.011 0.000 1.243 183 A CA 0.258 52.255 52.037 -0.066 0.000 0.875 183 A CB -0.858 18.079 19.000 -0.104 0.000 0.929 183 A HN 1.457 nan 8.150 nan 0.000 0.502 184 G N -0.564 108.249 108.800 0.022 0.000 2.143 184 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.249 184 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.249 184 G C 0.018 174.953 174.900 0.059 0.000 0.981 184 G CA 0.284 45.403 45.100 0.031 0.000 0.665 184 G HN 0.499 nan 8.290 nan 0.000 0.528 185 I N 1.440 122.068 120.570 0.096 0.000 2.312 185 I HA 0.441 4.610 4.170 -0.001 0.000 0.290 185 I C 0.480 176.742 176.117 0.241 0.000 1.008 185 I CA -0.714 60.670 61.300 0.140 0.000 1.226 185 I CB 1.113 39.197 38.000 0.140 0.000 1.371 185 I HN -0.030 nan 8.210 nan 0.000 0.468 186 I N 5.779 126.475 120.570 0.210 0.000 2.339 186 I HA 0.148 4.317 4.170 -0.001 0.000 0.290 186 I C 1.249 177.516 176.117 0.250 0.000 0.994 186 I CA -0.470 60.977 61.300 0.245 0.000 1.191 186 I CB 1.359 39.493 38.000 0.223 0.000 1.343 186 I HN 0.692 nan 8.210 nan 0.000 0.458 187 H N 7.330 126.525 119.070 0.208 0.000 2.284 187 H HA 0.014 4.569 4.556 -0.001 0.000 0.304 187 H C 1.221 176.592 175.328 0.071 0.000 1.069 187 H CA 1.852 57.985 56.048 0.143 0.000 1.327 187 H CB 0.462 30.298 29.762 0.123 0.000 1.387 187 H HN 0.622 nan 8.280 nan 0.000 0.498 188 R N -0.793 119.877 120.500 0.283 0.000 3.749 188 R HA -0.176 4.163 4.340 -0.001 0.000 0.476 188 R C -0.420 176.000 176.300 0.200 0.000 0.814 188 R CA 1.335 57.503 56.100 0.113 0.000 1.494 188 R CB -1.322 28.904 30.300 -0.124 0.000 2.164 188 R HN 0.362 nan 8.270 nan 0.000 0.473 189 D N 0.230 120.885 120.400 0.425 0.000 2.940 189 D HA 0.167 4.806 4.640 -0.001 0.000 0.366 189 D C -0.920 175.569 176.300 0.316 0.000 1.446 189 D CA -0.356 53.833 54.000 0.316 0.000 0.780 189 D CB 0.307 41.227 40.800 0.201 0.000 1.206 189 D HN 0.025 nan 8.370 nan 0.000 0.454 190 L N 2.076 123.359 121.223 0.100 0.000 2.455 190 L HA 0.254 4.593 4.340 -0.001 0.000 0.272 190 L C 0.117 176.935 176.870 -0.087 0.000 1.174 190 L CA 0.753 55.450 54.840 -0.237 0.000 0.869 190 L CB 0.138 41.995 42.059 -0.337 0.000 1.130 190 L HN 0.138 nan 8.230 nan 0.000 0.474 191 K N 4.244 124.530 120.400 -0.190 0.000 2.551 191 K HA 0.508 4.828 4.320 -0.001 0.000 0.269 191 K C -2.727 173.635 176.600 -0.396 0.000 0.949 191 K CA -1.538 54.493 56.287 -0.425 0.000 0.849 191 K CB 1.639 33.981 32.500 -0.262 0.000 1.411 191 K HN 0.134 nan 8.250 nan 0.000 0.432 192 P HA -0.188 nan 4.420 nan 0.000 0.220 192 P C 1.187 178.390 177.300 -0.161 0.000 1.148 192 P CA 1.391 64.320 63.100 -0.285 0.000 0.803 192 P CB 0.034 31.584 31.700 -0.249 0.000 0.782 193 S N -1.013 114.608 115.700 -0.132 0.000 2.474 193 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 193 S C 1.386 175.956 174.600 -0.050 0.000 0.997 193 S CA 0.709 58.877 58.200 -0.053 0.000 0.949 193 S CB -0.959 62.239 63.200 -0.004 0.000 0.766 193 S HN 0.066 nan 8.310 nan 0.000 0.517 194 N N 0.940 119.594 118.700 -0.076 0.000 2.321 194 N HA 0.453 5.193 4.740 -0.001 0.000 0.242 194 N C -0.862 174.590 175.510 -0.097 0.000 1.141 194 N CA 0.018 53.028 53.050 -0.067 0.000 0.864 194 N CB 0.467 38.930 38.487 -0.040 0.000 1.100 194 N HN 0.492 nan 8.380 nan 0.000 0.510 195 I N 0.483 120.991 120.570 -0.105 0.000 2.582 195 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 195 I C -0.343 175.722 176.117 -0.087 0.000 1.066 195 I CA -1.209 60.024 61.300 -0.112 0.000 1.053 195 I CB 2.328 40.246 38.000 -0.136 0.000 1.241 195 I HN -0.271 nan 8.210 nan 0.000 0.421 196 V N 4.040 123.906 119.914 -0.080 0.000 2.914 196 V HA 0.888 5.008 4.120 -0.001 0.000 0.314 196 V C -0.425 175.633 176.094 -0.059 0.000 1.084 196 V CA -0.757 61.508 62.300 -0.059 0.000 0.963 196 V CB 1.777 33.572 31.823 -0.047 0.000 1.025 196 V HN 0.571 nan 8.190 nan 0.000 0.432 197 V N -0.356 119.531 119.914 -0.044 0.000 3.040 197 V HA 0.753 4.872 4.120 -0.001 0.000 0.312 197 V C -0.542 175.539 176.094 -0.021 0.000 1.115 197 V CA -0.833 61.443 62.300 -0.040 0.000 0.998 197 V CB 1.895 33.697 31.823 -0.036 0.000 1.042 197 V HN 1.122 nan 8.190 nan 0.000 0.433 198 K N 0.611 121.003 120.400 -0.014 0.000 2.258 198 K HA 0.568 4.888 4.320 -0.001 0.000 0.236 198 K C 1.096 177.701 176.600 0.007 0.000 1.008 198 K CA -0.264 56.022 56.287 -0.001 0.000 0.869 198 K CB 2.110 34.612 32.500 0.003 0.000 1.171 198 K HN 0.800 nan 8.250 nan 0.000 0.447 199 S N 1.049 116.756 115.700 0.010 0.000 2.419 199 S HA -0.157 4.313 4.470 -0.001 0.000 0.233 199 S C 0.863 175.474 174.600 0.018 0.000 1.016 199 S CA 1.718 59.925 58.200 0.013 0.000 0.974 199 S CB -0.265 62.942 63.200 0.011 0.000 0.786 199 S HN 0.723 nan 8.310 nan 0.000 0.492 200 D N -0.405 120.007 120.400 0.021 0.000 2.319 200 D HA 0.101 4.740 4.640 -0.001 0.000 0.230 200 D C 0.685 177.016 176.300 0.052 0.000 1.094 200 D CA -0.086 53.929 54.000 0.025 0.000 0.856 200 D CB -0.759 40.054 40.800 0.021 0.000 0.915 200 D HN 0.283 nan 8.370 nan 0.000 0.517 201 C N 0.224 119.558 119.300 0.057 0.000 4.617 201 C HA -0.182 4.278 4.460 -0.001 0.000 0.260 201 C C 0.780 175.828 174.990 0.097 0.000 1.288 201 C CA 0.923 59.995 59.018 0.091 0.000 1.668 201 C CB -2.839 24.992 27.740 0.152 0.000 1.518 201 C HN 0.684 nan 8.230 nan 0.000 0.708 202 T N -0.371 114.222 114.554 0.066 0.000 2.918 202 T HA 0.490 4.840 4.350 -0.001 0.000 0.302 202 T C -0.438 174.213 174.700 -0.081 0.000 1.045 202 T CA -0.065 62.031 62.100 -0.007 0.000 1.114 202 T CB 1.950 70.827 68.868 0.015 0.000 0.965 202 T HN 1.021 nan 8.240 nan 0.000 0.540 203 L N 0.925 122.061 121.223 -0.146 0.000 2.401 203 L HA 0.756 5.096 4.340 -0.001 0.000 0.266 203 L C -1.195 175.600 176.870 -0.126 0.000 0.991 203 L CA -0.912 53.841 54.840 -0.146 0.000 0.818 203 L CB 1.895 43.828 42.059 -0.209 0.000 1.321 203 L HN 0.770 nan 8.230 nan 0.000 0.413 204 K N 5.082 125.419 120.400 -0.104 0.000 2.468 204 K HA 0.549 4.868 4.320 -0.001 0.000 0.252 204 K C -1.311 175.222 176.600 -0.111 0.000 0.932 204 K CA -0.488 55.742 56.287 -0.094 0.000 0.794 204 K CB 2.687 35.147 32.500 -0.067 0.000 1.241 204 K HN 0.468 nan 8.250 nan 0.000 0.428 205 I N 3.779 124.272 120.570 -0.128 0.000 2.428 205 I HA 0.069 4.238 4.170 -0.001 0.000 0.289 205 I C 0.991 176.999 176.117 -0.181 0.000 1.019 205 I CA -0.204 61.001 61.300 -0.158 0.000 1.351 205 I CB 0.782 38.675 38.000 -0.177 0.000 1.412 205 I HN 0.537 nan 8.210 nan 0.000 0.513 206 L N 3.999 125.120 121.223 -0.170 0.000 2.416 206 L HA 0.088 4.427 4.340 -0.001 0.000 0.216 206 L C 0.274 176.974 176.870 -0.284 0.000 1.098 206 L CA 0.454 55.188 54.840 -0.176 0.000 0.840 206 L CB -0.182 41.812 42.059 -0.108 0.000 0.981 206 L HN 0.736 nan 8.230 nan 0.000 0.462 207 D N -2.366 117.846 120.400 -0.314 0.000 2.610 207 D HA 0.159 4.799 4.640 -0.001 0.000 0.271 207 D C -0.348 175.646 176.300 -0.509 0.000 1.174 207 D CA -0.591 53.179 54.000 -0.383 0.000 0.949 207 D CB 1.080 41.818 40.800 -0.104 0.000 1.430 207 D HN -0.134 nan 8.370 nan 0.000 0.467 208 F N -0.249 119.645 119.950 -0.092 0.000 2.683 208 F HA 0.486 5.012 4.527 -0.001 0.000 0.306 208 F C 1.618 177.048 175.800 -0.617 0.000 1.102 208 F CA 0.363 58.230 58.000 -0.221 0.000 1.244 208 F CB 0.873 39.819 39.000 -0.089 0.000 1.029 208 F HN 0.797 nan 8.300 nan 0.000 0.545 209 G N 0.714 109.075 108.800 -0.732 0.000 2.598 209 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 209 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 209 G C 0.205 174.981 174.900 -0.207 0.000 1.302 209 G CA 0.217 44.907 45.100 -0.682 0.000 0.903 209 G HN 0.392 nan 8.290 nan 0.000 0.575 210 L N -2.381 118.771 121.223 -0.119 0.000 1.433 210 L HA 0.517 4.856 4.340 -0.001 0.000 0.146 210 L C 0.494 177.345 176.870 -0.031 0.000 1.334 210 L CA 1.400 56.216 54.840 -0.040 0.000 1.267 210 L CB -0.826 41.224 42.059 -0.014 0.000 2.547 210 L HN 2.781 nan 8.230 nan 0.000 0.476 218 F N 3.268 123.185 119.950 -0.056 0.000 2.484 218 F HA 0.689 5.215 4.527 -0.001 0.000 0.360 218 F C -0.220 175.528 175.800 -0.086 0.000 1.101 218 F CA 0.512 58.476 58.000 -0.059 0.000 1.251 218 F CB 0.120 39.096 39.000 -0.040 0.000 1.132 218 F HN 0.353 nan 8.300 nan 0.000 0.570 219 M N 7.003 126.038 119.600 -0.941 0.000 2.484 219 M HA 0.321 4.800 4.480 -0.001 0.000 0.289 219 M C -0.882 174.803 176.300 -1.024 0.000 1.206 219 M CA -0.553 54.227 55.300 -0.868 0.000 0.892 219 M CB 2.713 35.018 32.600 -0.491 0.000 1.712 219 M HN 0.482 nan 8.290 nan 0.000 0.462 220 M N 2.877 122.060 119.600 -0.694 0.000 3.561 220 M HA 0.229 4.709 4.480 -0.001 0.000 0.230 220 M C -0.294 175.891 176.300 -0.191 0.000 1.387 220 M CA -0.167 54.903 55.300 -0.383 0.000 1.570 220 M CB -0.806 31.698 32.600 -0.159 0.000 1.057 220 M HN 0.677 nan 8.290 nan 0.000 0.607 221 T N -2.963 111.489 114.554 -0.170 0.000 2.901 221 T HA 0.602 4.952 4.350 -0.001 0.000 0.293 221 T C -1.735 172.951 174.700 -0.023 0.000 1.084 221 T CA -1.161 60.901 62.100 -0.062 0.000 1.008 221 T CB 1.688 70.542 68.868 -0.024 0.000 1.170 221 T HN 0.242 nan 8.240 nan 0.000 0.509 222 P HA 0.075 nan 4.420 nan 0.000 0.231 222 P C 0.159 177.475 177.300 0.026 0.000 1.168 222 P CA 0.003 63.112 63.100 0.014 0.000 0.779 222 P CB -0.236 31.474 31.700 0.016 0.000 0.844 223 Y N 2.781 123.051 120.300 -0.051 0.000 2.717 223 Y HA 0.112 4.661 4.550 -0.001 0.000 0.330 223 Y C 0.475 176.343 175.900 -0.053 0.000 1.217 223 Y CA -0.290 57.783 58.100 -0.045 0.000 1.506 223 Y CB 0.407 38.841 38.460 -0.045 0.000 1.268 223 Y HN -0.209 nan 8.280 nan 0.000 0.561 224 V N 6.348 125.947 119.914 -0.526 0.000 2.370 224 V HA 0.478 4.597 4.120 -0.001 0.000 0.283 224 V C -0.422 175.431 176.094 -0.402 0.000 1.023 224 V CA -1.123 60.975 62.300 -0.336 0.000 0.857 224 V CB 0.870 32.547 31.823 -0.243 0.000 0.985 224 V HN 0.644 nan 8.190 nan 0.000 0.443 225 V N 5.090 124.919 119.914 -0.143 0.000 2.555 225 V HA 0.341 4.460 4.120 -0.001 0.000 0.286 225 V C 0.758 176.772 176.094 -0.135 0.000 1.044 225 V CA 0.548 62.819 62.300 -0.047 0.000 1.026 225 V CB 1.485 33.325 31.823 0.028 0.000 0.981 225 V HN 1.116 nan 8.190 nan 0.000 0.480 226 T N 8.412 122.893 114.554 -0.121 0.000 2.737 226 T HA 0.329 4.679 4.350 -0.001 0.000 0.296 226 T C 0.903 175.517 174.700 -0.144 0.000 0.922 226 T CA -0.106 61.846 62.100 -0.247 0.000 1.079 226 T CB 0.279 69.076 68.868 -0.118 0.000 0.892 226 T HN 0.767 nan 8.240 nan 0.000 0.514 227 R N 1.994 122.331 120.500 -0.272 0.000 2.437 227 R HA 0.119 4.459 4.340 -0.001 0.000 0.257 227 R C 0.808 177.199 176.300 0.152 0.000 0.927 227 R CA -0.051 56.067 56.100 0.030 0.000 1.078 227 R CB 0.233 30.604 30.300 0.117 0.000 1.161 227 R HN 0.566 nan 8.270 nan 0.000 0.529 228 Y N -0.501 119.870 120.300 0.118 0.000 2.384 228 Y HA -0.178 4.371 4.550 -0.001 0.000 0.289 228 Y C 1.071 176.849 175.900 -0.203 0.000 1.152 228 Y CA 0.568 58.603 58.100 -0.110 0.000 1.258 228 Y CB -0.479 37.732 38.460 -0.415 0.000 0.979 228 Y HN 0.095 nan 8.280 nan 0.000 0.549 229 Y N -0.727 119.810 120.300 0.395 0.000 2.458 229 Y HA 0.241 4.790 4.550 -0.001 0.000 0.256 229 Y C 0.736 176.906 175.900 0.450 0.000 1.159 229 Y CA -0.815 57.514 58.100 0.382 0.000 1.261 229 Y CB 0.048 38.649 38.460 0.235 0.000 1.119 229 Y HN -0.194 nan 8.280 nan 0.000 0.524 230 R N 1.057 121.827 120.500 0.450 0.000 2.441 230 R HA 0.529 4.869 4.340 -0.001 0.000 0.284 230 R C 0.334 176.704 176.300 0.116 0.000 1.070 230 R CA -0.326 55.952 56.100 0.296 0.000 1.047 230 R CB 0.703 31.120 30.300 0.196 0.000 1.016 230 R HN 0.136 nan 8.270 nan 0.000 0.477 231 A N 4.417 127.187 122.820 -0.084 0.000 2.466 231 A HA 0.153 4.473 4.320 -0.001 0.000 0.238 231 A C -1.481 175.743 177.584 -0.599 0.000 1.074 231 A CA -1.212 50.437 52.037 -0.646 0.000 0.774 231 A CB -0.050 18.806 19.000 -0.240 0.000 1.015 231 A HN 0.528 nan 8.150 nan 0.000 0.498 232 P HA -0.264 nan 4.420 nan 0.000 0.218 232 P C 1.293 178.454 177.300 -0.232 0.000 1.154 232 P CA 1.974 64.844 63.100 -0.385 0.000 0.872 232 P CB 0.056 31.579 31.700 -0.295 0.000 0.790 233 E N -0.577 119.528 120.200 -0.158 0.000 2.150 233 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 233 E C 1.864 178.407 176.600 -0.095 0.000 0.985 233 E CA 1.212 57.574 56.400 -0.062 0.000 0.814 233 E CB -1.263 28.461 29.700 0.040 0.000 0.752 233 E HN 0.122 nan 8.360 nan 0.000 0.466 234 V N 1.911 121.739 119.914 -0.143 0.000 2.379 234 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 234 V C 2.583 178.520 176.094 -0.261 0.000 1.044 234 V CA 1.296 63.508 62.300 -0.147 0.000 1.036 234 V CB -0.453 31.304 31.823 -0.109 0.000 0.664 234 V HN 0.176 nan 8.190 nan 0.000 0.453 235 I N -0.168 120.145 120.570 -0.428 0.000 2.226 235 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 235 I C 1.889 177.651 176.117 -0.592 0.000 1.100 235 I CA 1.755 62.550 61.300 -0.843 0.000 1.374 235 I CB -0.149 37.478 38.000 -0.622 0.000 1.057 235 I HN 0.260 nan 8.210 nan 0.000 0.413 236 L N 0.415 121.414 121.223 -0.374 0.000 2.628 236 L HA 0.270 4.610 4.340 -0.001 0.000 0.229 236 L C 1.062 177.830 176.870 -0.169 0.000 1.137 236 L CA 0.021 54.692 54.840 -0.282 0.000 0.909 236 L CB -0.329 41.526 42.059 -0.340 0.000 1.137 236 L HN 0.398 nan 8.230 nan 0.000 0.470 237 G N 2.343 111.062 108.800 -0.134 0.000 2.372 237 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.297 237 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.297 237 G C 0.561 175.436 174.900 -0.041 0.000 1.005 237 G CA 0.818 45.886 45.100 -0.054 0.000 1.173 237 G HN 0.604 nan 8.290 nan 0.000 0.511 238 M N -0.659 118.920 119.600 -0.036 0.000 2.347 238 M HA 0.543 5.022 4.480 -0.001 0.000 0.302 238 M C 0.870 177.171 176.300 0.002 0.000 1.051 238 M CA 0.404 55.676 55.300 -0.046 0.000 0.988 238 M CB 0.650 33.180 32.600 -0.116 0.000 1.475 238 M HN 1.905 nan 8.290 nan 0.000 0.530 239 G N 2.121 110.978 108.800 0.095 0.000 2.705 239 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.686 239 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.686 239 G C -1.232 173.744 174.900 0.127 0.000 1.285 239 G CA -0.348 44.810 45.100 0.097 0.000 0.800 239 G HN 1.003 nan 8.290 nan 0.000 0.611 240 Y N -1.502 118.791 120.300 -0.012 0.000 2.624 240 Y HA 0.824 5.373 4.550 -0.001 0.000 0.334 240 Y C -0.203 175.694 175.900 -0.005 0.000 1.155 240 Y CA -0.755 57.344 58.100 -0.001 0.000 1.046 240 Y CB 1.006 39.471 38.460 0.007 0.000 1.316 240 Y HN 1.000 nan 8.280 nan 0.000 0.457 241 K N 0.197 120.646 120.400 0.081 0.000 2.208 241 K HA 0.578 4.897 4.320 -0.001 0.000 0.240 241 K C -0.315 176.334 176.600 0.082 0.000 1.088 241 K CA -0.614 55.678 56.287 0.007 0.000 0.902 241 K CB 1.298 33.790 32.500 -0.014 0.000 1.355 241 K HN 0.596 nan 8.250 nan 0.000 0.526 242 E N 0.907 121.073 120.200 -0.057 0.000 2.085 242 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 242 E C 1.337 177.958 176.600 0.035 0.000 0.994 242 E CA 1.988 58.231 56.400 -0.261 0.000 0.801 242 E CB -0.336 29.138 29.700 -0.378 0.000 0.743 242 E HN 0.680 nan 8.360 nan 0.000 0.453 243 N N 0.602 119.375 118.700 0.122 0.000 2.575 243 N HA -0.084 4.655 4.740 -0.001 0.000 0.192 243 N C 1.461 177.102 175.510 0.218 0.000 1.200 243 N CA 0.320 53.486 53.050 0.193 0.000 0.897 243 N CB -0.148 38.439 38.487 0.166 0.000 0.990 243 N HN 0.100 nan 8.380 nan 0.000 0.449 244 V N 0.852 120.891 119.914 0.209 0.000 2.380 244 V HA -0.248 3.871 4.120 -0.001 0.000 0.251 244 V C 1.197 177.443 176.094 0.253 0.000 1.063 244 V CA 2.188 64.614 62.300 0.211 0.000 1.055 244 V CB -0.386 31.542 31.823 0.174 0.000 0.657 244 V HN 0.217 nan 8.190 nan 0.000 0.455 245 D N -0.447 120.113 120.400 0.268 0.000 2.277 245 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 245 D C 2.080 178.514 176.300 0.223 0.000 0.962 245 D CA 0.726 54.878 54.000 0.254 0.000 0.865 245 D CB -0.016 40.957 40.800 0.288 0.000 0.939 245 D HN 0.388 nan 8.370 nan 0.000 0.510 246 I N 0.615 121.327 120.570 0.238 0.000 2.286 246 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 246 I C 2.350 178.599 176.117 0.220 0.000 1.115 246 I CA 0.760 62.175 61.300 0.192 0.000 1.392 246 I CB -0.875 37.235 38.000 0.184 0.000 1.065 246 I HN 0.288 nan 8.210 nan 0.000 0.418 247 W N 2.111 123.485 121.300 0.123 0.000 2.335 247 W HA -0.248 4.412 4.660 -0.001 0.000 0.311 247 W C 2.506 179.129 176.519 0.174 0.000 1.213 247 W CA 1.933 59.364 57.345 0.144 0.000 1.274 247 W CB -0.312 29.231 29.460 0.140 0.000 1.148 247 W HN 0.098 nan 8.180 nan 0.000 0.498 248 S N 0.865 116.789 115.700 0.374 0.000 2.368 248 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 248 S C 1.833 176.513 174.600 0.132 0.000 1.030 248 S CA 1.699 60.074 58.200 0.291 0.000 0.999 248 S CB -0.810 62.551 63.200 0.269 0.000 0.844 248 S HN 0.146 nan 8.310 nan 0.000 0.459 249 V N 1.800 121.758 119.914 0.073 0.000 2.407 249 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 249 V C 2.612 178.695 176.094 -0.018 0.000 1.055 249 V CA 1.874 64.182 62.300 0.014 0.000 1.049 249 V CB -1.497 30.330 31.823 0.007 0.000 0.662 249 V HN 0.597 nan 8.190 nan 0.000 0.455 250 G N -1.335 107.431 108.800 -0.056 0.000 2.422 250 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 250 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 250 G C 1.708 176.521 174.900 -0.145 0.000 1.146 250 G CA 1.238 46.258 45.100 -0.134 0.000 0.769 250 G HN 0.537 nan 8.290 nan 0.000 0.547 251 C N 0.258 119.478 119.300 -0.133 0.000 2.446 251 C HA 0.080 4.539 4.460 -0.001 0.000 0.277 251 C C 2.829 177.870 174.990 0.084 0.000 1.275 251 C CA 0.392 59.384 59.018 -0.043 0.000 1.727 251 C CB -0.915 26.891 27.740 0.110 0.000 2.010 251 C HN 0.474 nan 8.230 nan 0.000 0.486 252 I N 0.451 121.102 120.570 0.135 0.000 2.142 252 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 252 I C 2.678 178.794 176.117 -0.001 0.000 1.078 252 I CA 1.761 63.110 61.300 0.083 0.000 1.343 252 I CB -0.501 37.495 38.000 -0.007 0.000 1.046 252 I HN 0.355 nan 8.210 nan 0.000 0.405 253 M N 0.821 120.398 119.600 -0.037 0.000 2.108 253 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 253 M C 2.171 178.389 176.300 -0.138 0.000 1.066 253 M CA 2.376 57.630 55.300 -0.076 0.000 1.107 253 M CB -0.507 32.037 32.600 -0.094 0.000 1.356 253 M HN 0.299 nan 8.290 nan 0.000 0.406 254 G N -0.471 108.248 108.800 -0.136 0.000 2.422 254 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 254 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 254 G C 1.305 176.202 174.900 -0.005 0.000 1.146 254 G CA 1.041 46.100 45.100 -0.070 0.000 0.769 254 G HN 0.664 nan 8.290 nan 0.000 0.547 255 E N -0.315 119.855 120.200 -0.051 0.000 2.107 255 E HA -0.009 4.340 4.350 -0.001 0.000 0.191 255 E C 2.487 178.993 176.600 -0.157 0.000 0.982 255 E CA 0.373 56.731 56.400 -0.071 0.000 0.809 255 E CB -0.161 29.553 29.700 0.024 0.000 0.756 255 E HN 0.423 nan 8.360 nan 0.000 0.459 256 M N -0.066 119.447 119.600 -0.145 0.000 2.202 256 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 256 M C 2.035 178.072 176.300 -0.439 0.000 1.063 256 M CA 1.018 56.197 55.300 -0.202 0.000 1.097 256 M CB 0.133 32.677 32.600 -0.092 0.000 1.382 256 M HN 0.091 nan 8.290 nan 0.000 0.413 257 V N -0.559 119.118 119.914 -0.396 0.000 2.331 257 V HA -0.123 3.996 4.120 -0.001 0.000 0.242 257 V C 2.227 178.015 176.094 -0.510 0.000 1.034 257 V CA 1.469 63.469 62.300 -0.499 0.000 1.027 257 V CB -0.499 31.050 31.823 -0.457 0.000 0.667 257 V HN 0.373 nan 8.190 nan 0.000 0.457 258 R N -1.493 118.834 120.500 -0.288 0.000 2.193 258 R HA -0.028 4.311 4.340 -0.001 0.000 0.213 258 R C 0.910 177.122 176.300 -0.147 0.000 1.055 258 R CA 0.622 56.612 56.100 -0.184 0.000 0.995 258 R CB -0.184 30.039 30.300 -0.129 0.000 0.893 258 R HN 0.606 nan 8.270 nan 0.000 0.459 259 H N -1.091 117.942 119.070 -0.061 0.000 3.179 259 H HA -0.162 4.394 4.556 -0.001 0.000 0.250 259 H C -0.390 174.905 175.328 -0.056 0.000 1.142 259 H CA 1.148 57.166 56.048 -0.050 0.000 1.165 259 H CB -1.247 28.484 29.762 -0.052 0.000 1.253 259 H HN 0.243 nan 8.280 nan 0.000 0.325 260 K N 0.285 120.669 120.400 -0.027 0.000 2.375 260 K HA 0.504 4.824 4.320 -0.001 0.000 0.249 260 K C 0.560 177.090 176.600 -0.117 0.000 0.942 260 K CA -0.949 55.298 56.287 -0.066 0.000 0.806 260 K CB 2.257 34.697 32.500 -0.099 0.000 1.227 260 K HN -0.051 nan 8.250 nan 0.000 0.430 261 I N 3.692 124.182 120.570 -0.134 0.000 2.741 261 I HA -0.178 3.992 4.170 -0.001 0.000 0.288 261 I C 1.321 177.234 176.117 -0.340 0.000 1.192 261 I CA -0.040 61.133 61.300 -0.212 0.000 1.426 261 I CB 0.232 38.055 38.000 -0.295 0.000 1.367 261 I HN 0.475 nan 8.210 nan 0.000 0.563 262 L N 7.324 128.264 121.223 -0.473 0.000 2.027 262 L HA -0.081 4.259 4.340 -0.001 0.000 0.206 262 L C 0.610 176.950 176.870 -0.882 0.000 1.074 262 L CA 1.943 56.286 54.840 -0.828 0.000 0.745 262 L CB -0.368 40.922 42.059 -1.282 0.000 0.898 262 L HN 0.455 nan 8.230 nan 0.000 0.433 263 F N -0.039 119.809 119.950 -0.169 0.000 2.584 263 F HA 0.389 4.916 4.527 -0.001 0.000 0.328 263 F C -2.165 173.537 175.800 -0.163 0.000 1.407 263 F CA -3.109 54.829 58.000 -0.105 0.000 1.145 263 F CB -0.458 38.567 39.000 0.042 0.000 1.440 263 F HN -0.067 nan 8.300 nan 0.000 0.580 264 P HA 0.568 nan 4.420 nan 0.000 0.274 264 P C 0.063 177.330 177.300 -0.055 0.000 1.256 264 P CA -0.077 62.747 63.100 -0.461 0.000 0.795 264 P CB 1.921 33.314 31.700 -0.511 0.000 1.038 265 G N -0.225 108.615 108.800 0.067 0.000 2.402 265 G HA2 0.111 4.070 3.960 -0.001 0.000 0.301 265 G HA3 0.111 4.070 3.960 -0.001 0.000 0.301 265 G C 0.372 175.400 174.900 0.213 0.000 1.615 265 G CA -0.700 44.492 45.100 0.153 0.000 0.889 265 G HN 0.301 nan 8.290 nan 0.000 0.647 266 R N -0.268 120.315 120.500 0.139 0.000 2.091 266 R HA 0.035 4.374 4.340 -0.001 0.000 0.238 266 R C 0.613 176.969 176.300 0.093 0.000 1.136 266 R CA 1.798 57.963 56.100 0.108 0.000 0.959 266 R CB 0.094 30.436 30.300 0.070 0.000 0.856 266 R HN 0.626 nan 8.270 nan 0.000 0.437 267 D N -3.921 116.545 120.400 0.110 0.000 2.921 267 D HA 0.078 4.718 4.640 -0.001 0.000 0.329 267 D C 0.156 176.582 176.300 0.210 0.000 1.293 267 D CA -0.616 53.424 54.000 0.066 0.000 0.964 267 D CB 0.459 41.253 40.800 -0.011 0.000 1.435 267 D HN -0.186 nan 8.370 nan 0.000 0.548 268 Y N 0.696 121.058 120.300 0.102 0.000 2.315 268 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 268 Y C 2.231 178.247 175.900 0.193 0.000 1.154 268 Y CA 0.621 58.798 58.100 0.129 0.000 1.229 268 Y CB -0.208 38.293 38.460 0.069 0.000 0.980 268 Y HN 0.290 nan 8.280 nan 0.000 0.540 269 I N -0.175 120.586 120.570 0.318 0.000 2.163 269 I HA -0.246 3.923 4.170 -0.001 0.000 0.240 269 I C 1.895 178.200 176.117 0.314 0.000 1.081 269 I CA 1.405 62.895 61.300 0.317 0.000 1.353 269 I CB -1.185 36.938 38.000 0.206 0.000 1.054 269 I HN 0.101 nan 8.210 nan 0.000 0.407 270 D N 0.461 121.000 120.400 0.232 0.000 2.144 270 D HA -0.211 4.429 4.640 -0.001 0.000 0.199 270 D C 2.204 178.623 176.300 0.199 0.000 0.984 270 D CA 1.015 55.125 54.000 0.183 0.000 0.834 270 D CB -0.225 40.659 40.800 0.141 0.000 0.955 270 D HN 0.384 nan 8.370 nan 0.000 0.465 271 Q N -0.800 119.161 119.800 0.268 0.000 2.084 271 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 271 Q C 2.037 178.181 176.000 0.240 0.000 0.978 271 Q CA 0.918 56.887 55.803 0.277 0.000 0.844 271 Q CB -0.149 28.811 28.738 0.371 0.000 0.898 271 Q HN 0.488 nan 8.270 nan 0.000 0.426 272 W N 1.062 122.412 121.300 0.084 0.000 2.402 272 W HA -0.171 4.488 4.660 -0.001 0.000 0.286 272 W C 1.165 177.679 176.519 -0.009 0.000 1.221 272 W CA 0.967 58.318 57.345 0.010 0.000 1.257 272 W CB -0.039 29.464 29.460 0.072 0.000 1.120 272 W HN 0.254 nan 8.180 nan 0.000 0.551 273 N N 0.953 119.691 118.700 0.063 0.000 2.069 273 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 273 N C 1.616 176.989 175.510 -0.228 0.000 1.031 273 N CA 1.771 54.773 53.050 -0.080 0.000 0.852 273 N CB -0.659 37.863 38.487 0.058 0.000 1.018 273 N HN 0.112 nan 8.380 nan 0.000 0.423 274 K N 0.520 120.860 120.400 -0.100 0.000 2.148 274 K HA 0.034 4.354 4.320 -0.001 0.000 0.204 274 K C 2.046 178.592 176.600 -0.091 0.000 1.050 274 K CA 0.344 56.601 56.287 -0.049 0.000 0.942 274 K CB -0.529 32.045 32.500 0.123 0.000 0.724 274 K HN 0.071 nan 8.250 nan 0.000 0.446 275 V N 2.739 122.449 119.914 -0.341 0.000 2.270 275 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 275 V C 2.395 178.136 176.094 -0.588 0.000 1.043 275 V CA 1.859 63.771 62.300 -0.647 0.000 1.014 275 V CB -0.529 30.813 31.823 -0.801 0.000 0.645 275 V HN 0.315 nan 8.190 nan 0.000 0.447 276 I N -1.141 118.956 120.570 -0.787 0.000 2.617 276 I HA -0.084 4.086 4.170 -0.001 0.000 0.256 276 I C 2.320 178.074 176.117 -0.604 0.000 1.167 276 I CA 1.759 62.668 61.300 -0.652 0.000 1.469 276 I CB -0.629 36.982 38.000 -0.648 0.000 1.098 276 I HN 0.412 nan 8.210 nan 0.000 0.436 277 E N 1.479 121.175 120.200 -0.840 0.000 2.150 277 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 277 E C 2.044 178.367 176.600 -0.462 0.000 0.985 277 E CA 1.313 57.105 56.400 -1.014 0.000 0.814 277 E CB 0.043 29.238 29.700 -0.842 0.000 0.752 277 E HN 0.713 nan 8.360 nan 0.000 0.466 278 Q N -0.381 119.235 119.800 -0.308 0.000 2.304 278 Q HA 0.116 4.455 4.340 -0.001 0.000 0.204 278 Q C 2.193 178.072 176.000 -0.201 0.000 0.936 278 Q CA 0.531 56.210 55.803 -0.207 0.000 0.878 278 Q CB 0.394 29.079 28.738 -0.089 0.000 0.983 278 Q HN 0.305 nan 8.270 nan 0.000 0.516 279 L N -0.350 120.773 121.223 -0.167 0.000 2.477 279 L HA 0.265 4.605 4.340 -0.001 0.000 0.220 279 L C 0.705 177.515 176.870 -0.100 0.000 1.106 279 L CA 0.231 55.003 54.840 -0.114 0.000 0.851 279 L CB 0.106 42.148 42.059 -0.028 0.000 0.994 279 L HN 0.267 nan 8.230 nan 0.000 0.462 280 G N 0.304 109.019 108.800 -0.141 0.000 2.712 280 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.686 280 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.686 280 G C -0.223 174.631 174.900 -0.076 0.000 1.321 280 G CA -0.754 44.310 45.100 -0.061 0.000 0.813 280 G HN -0.049 nan 8.290 nan 0.000 0.599 281 T N 4.260 118.819 114.554 0.008 0.000 2.908 281 T HA 0.421 4.770 4.350 -0.001 0.000 0.301 281 T C -0.950 173.758 174.700 0.014 0.000 1.019 281 T CA 0.507 62.618 62.100 0.018 0.000 1.152 281 T CB 0.722 69.630 68.868 0.067 0.000 0.966 281 T HN 0.694 nan 8.240 nan 0.000 0.540 282 P HA 0.192 nan 4.420 nan 0.000 0.271 282 P C -0.068 177.292 177.300 0.100 0.000 1.233 282 P CA -0.561 62.542 63.100 0.004 0.000 0.789 282 P CB 0.453 32.092 31.700 -0.102 0.000 0.951 283 C N 2.004 121.365 119.300 0.102 0.000 2.639 283 C HA 0.132 4.592 4.460 -0.001 0.000 0.360 283 C C -0.531 174.562 174.990 0.171 0.000 1.351 283 C CA -0.764 58.327 59.018 0.121 0.000 2.408 283 C CB -0.524 27.276 27.740 0.100 0.000 2.517 283 C HN 0.566 nan 8.230 nan 0.000 0.696 284 P HA -0.121 nan 4.420 nan 0.000 0.216 284 P C 1.320 178.678 177.300 0.097 0.000 1.153 284 P CA 1.384 64.543 63.100 0.098 0.000 0.848 284 P CB -0.101 31.637 31.700 0.062 0.000 0.787 285 E N -0.887 119.374 120.200 0.101 0.000 2.209 285 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 285 E C 1.950 178.616 176.600 0.109 0.000 0.993 285 E CA 0.981 57.431 56.400 0.085 0.000 0.819 285 E CB -1.234 28.516 29.700 0.084 0.000 0.745 285 E HN 0.317 nan 8.360 nan 0.000 0.477 286 F N 2.014 121.981 119.950 0.028 0.000 2.113 286 F HA -0.102 4.425 4.527 -0.001 0.000 0.297 286 F C 2.266 178.072 175.800 0.011 0.000 1.103 286 F CA 1.130 59.146 58.000 0.027 0.000 1.248 286 F CB -0.107 38.923 39.000 0.050 0.000 0.999 286 F HN -0.177 nan 8.300 nan 0.000 0.475 287 M N 0.631 120.248 119.600 0.028 0.000 2.195 287 M HA -0.216 4.263 4.480 -0.001 0.000 0.260 287 M C 1.758 177.961 176.300 -0.161 0.000 1.066 287 M CA 1.437 56.690 55.300 -0.080 0.000 1.089 287 M CB -1.224 31.398 32.600 0.038 0.000 1.377 287 M HN 0.129 nan 8.290 nan 0.000 0.411 288 K N 0.447 120.777 120.400 -0.116 0.000 2.365 288 K HA -0.036 4.283 4.320 -0.001 0.000 0.199 288 K C 1.532 178.048 176.600 -0.140 0.000 1.045 288 K CA 0.694 56.923 56.287 -0.097 0.000 0.962 288 K CB -0.197 32.273 32.500 -0.050 0.000 0.759 288 K HN 0.486 nan 8.250 nan 0.000 0.469 289 K N 0.653 120.916 120.400 -0.229 0.000 2.404 289 K HA 0.170 4.490 4.320 -0.001 0.000 0.194 289 K C 0.530 176.982 176.600 -0.247 0.000 1.023 289 K CA -0.022 56.131 56.287 -0.223 0.000 1.094 289 K CB 0.207 32.560 32.500 -0.244 0.000 0.841 289 K HN 0.029 nan 8.250 nan 0.000 0.523 290 L N 1.957 123.013 121.223 -0.279 0.000 2.375 290 L HA 0.131 4.471 4.340 -0.001 0.000 0.271 290 L C 0.592 177.378 176.870 -0.139 0.000 1.107 290 L CA -0.537 54.163 54.840 -0.234 0.000 0.806 290 L CB 0.811 42.714 42.059 -0.260 0.000 1.146 290 L HN 0.068 nan 8.230 nan 0.000 0.447 291 Q N 2.887 122.622 119.800 -0.109 0.000 2.414 291 Q HA -0.052 4.288 4.340 -0.001 0.000 0.288 291 Q C -1.527 174.437 176.000 -0.060 0.000 1.086 291 Q CA -1.066 54.694 55.803 -0.072 0.000 0.943 291 Q CB 0.292 28.995 28.738 -0.058 0.000 1.282 291 Q HN 0.371 nan 8.270 nan 0.000 0.438 292 P HA -0.211 nan 4.420 nan 0.000 0.215 292 P C 1.305 178.594 177.300 -0.018 0.000 1.157 292 P CA 1.899 64.981 63.100 -0.031 0.000 0.868 292 P CB -0.034 31.652 31.700 -0.025 0.000 0.788 293 T N -3.099 111.445 114.554 -0.017 0.000 2.821 293 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 293 T C 1.840 176.550 174.700 0.017 0.000 1.046 293 T CA 1.185 63.282 62.100 -0.004 0.000 1.139 293 T CB -1.525 67.333 68.868 -0.017 0.000 0.871 293 T HN -0.125 nan 8.240 nan 0.000 0.454 294 V N 1.600 121.513 119.914 -0.001 0.000 2.427 294 V HA -0.083 4.036 4.120 -0.001 0.000 0.248 294 V C 2.975 179.091 176.094 0.037 0.000 1.051 294 V CA 1.814 64.131 62.300 0.029 0.000 1.048 294 V CB -0.822 30.974 31.823 -0.045 0.000 0.666 294 V HN 0.459 nan 8.190 nan 0.000 0.456 295 R N 0.541 121.029 120.500 -0.020 0.000 2.075 295 R HA -0.211 4.128 4.340 -0.001 0.000 0.232 295 R C 2.216 178.516 176.300 0.000 0.000 1.126 295 R CA 2.111 58.188 56.100 -0.038 0.000 0.963 295 R CB -0.382 29.887 30.300 -0.052 0.000 0.858 295 R HN 0.647 nan 8.270 nan 0.000 0.435 296 N N -0.245 118.473 118.700 0.030 0.000 2.069 296 N HA -0.267 4.473 4.740 -0.001 0.000 0.191 296 N C 1.835 177.395 175.510 0.084 0.000 1.031 296 N CA 1.715 54.793 53.050 0.047 0.000 0.852 296 N CB -0.416 38.100 38.487 0.049 0.000 1.018 296 N HN 0.304 nan 8.380 nan 0.000 0.423 297 Y N 0.619 120.910 120.300 -0.016 0.000 2.128 297 Y HA -0.162 4.388 4.550 -0.001 0.000 0.284 297 Y C 1.980 177.894 175.900 0.025 0.000 1.154 297 Y CA 1.673 59.771 58.100 -0.003 0.000 1.149 297 Y CB -0.736 37.705 38.460 -0.033 0.000 0.976 297 Y HN -0.012 nan 8.280 nan 0.000 0.505 298 V N 1.023 120.723 119.914 -0.357 0.000 2.427 298 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 298 V C 2.101 178.142 176.094 -0.089 0.000 1.051 298 V CA 2.226 64.297 62.300 -0.382 0.000 1.048 298 V CB -0.645 31.042 31.823 -0.226 0.000 0.666 298 V HN 0.433 nan 8.190 nan 0.000 0.456 299 E N 0.113 120.293 120.200 -0.034 0.000 2.418 299 E HA -0.097 4.253 4.350 -0.001 0.000 0.197 299 E C 1.394 177.999 176.600 0.008 0.000 1.026 299 E CA 0.501 56.908 56.400 0.012 0.000 0.862 299 E CB -0.052 29.657 29.700 0.016 0.000 0.799 299 E HN 0.581 nan 8.360 nan 0.000 0.518 300 N N 0.376 119.073 118.700 -0.005 0.000 2.205 300 N HA 0.040 4.779 4.740 -0.001 0.000 0.201 300 N C 0.009 175.528 175.510 0.015 0.000 1.128 300 N CA 0.011 53.070 53.050 0.014 0.000 0.867 300 N CB 0.581 39.093 38.487 0.042 0.000 0.996 300 N HN -0.057 nan 8.380 nan 0.000 0.503 301 R N 1.749 122.247 120.500 -0.003 0.000 2.694 301 R HA 0.236 4.576 4.340 -0.001 0.000 0.268 301 R C -2.091 174.208 176.300 -0.003 0.000 1.061 301 R CA -1.776 54.345 56.100 0.034 0.000 1.133 301 R CB -1.004 29.345 30.300 0.082 0.000 1.020 301 R HN 0.016 nan 8.270 nan 0.000 0.475 302 P HA -0.036 nan 4.420 nan 0.000 0.263 302 P C -0.390 176.690 177.300 -0.367 0.000 1.175 302 P CA 0.503 63.478 63.100 -0.209 0.000 0.761 302 P CB 0.415 31.965 31.700 -0.251 0.000 0.794 303 K N 2.938 123.118 120.400 -0.368 0.000 2.144 303 K HA 0.345 4.664 4.320 -0.001 0.000 0.270 303 K C -0.442 175.847 176.600 -0.518 0.000 1.005 303 K CA -0.106 56.009 56.287 -0.287 0.000 0.932 303 K CB 0.597 33.015 32.500 -0.136 0.000 1.021 303 K HN 0.456 nan 8.250 nan 0.000 0.462 304 Y N -1.041 119.227 120.300 -0.054 0.000 2.492 304 Y HA 0.270 4.819 4.550 -0.001 0.000 0.346 304 Y C 0.891 176.757 175.900 -0.056 0.000 0.997 304 Y CA -0.851 57.212 58.100 -0.062 0.000 1.025 304 Y CB 1.901 40.305 38.460 -0.093 0.000 1.263 304 Y HN 0.667 nan 8.280 nan 0.000 0.454 305 A N 2.305 125.184 122.820 0.099 0.000 1.898 305 A HA 0.408 4.728 4.320 -0.001 0.000 0.216 305 A C 1.268 178.871 177.584 0.033 0.000 1.181 305 A CA 1.505 53.572 52.037 0.048 0.000 0.620 305 A CB -0.971 18.046 19.000 0.028 0.000 0.819 305 A HN 1.620 nan 8.150 nan 0.000 0.442 306 G N -2.528 106.287 108.800 0.024 0.000 2.603 306 G HA2 0.056 4.016 3.960 -0.001 0.000 0.686 306 G HA3 0.056 4.016 3.960 -0.001 0.000 0.686 306 G C -0.669 174.187 174.900 -0.072 0.000 1.286 306 G CA -0.394 44.677 45.100 -0.048 0.000 0.871 306 G HN 0.688 nan 8.290 nan 0.000 0.568 307 L N 0.613 121.752 121.223 -0.141 0.000 2.334 307 L HA 0.674 5.013 4.340 -0.001 0.000 0.272 307 L C 1.527 178.293 176.870 -0.173 0.000 1.020 307 L CA -0.467 54.279 54.840 -0.156 0.000 0.812 307 L CB 1.849 43.778 42.059 -0.216 0.000 1.264 307 L HN 1.045 nan 8.230 nan 0.000 0.439 308 T N -2.811 111.684 114.554 -0.098 0.000 2.860 308 T HA 0.168 4.518 4.350 -0.001 0.000 0.299 308 T C 0.931 175.577 174.700 -0.090 0.000 1.045 308 T CA -0.170 61.919 62.100 -0.018 0.000 1.071 308 T CB 0.576 69.468 68.868 0.040 0.000 0.985 308 T HN 0.307 nan 8.240 nan 0.000 0.537 309 F N 1.586 121.576 119.950 0.066 0.000 2.234 309 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 309 F C -0.616 175.277 175.800 0.155 0.000 1.087 309 F CA 0.258 58.345 58.000 0.145 0.000 1.340 309 F CB -1.619 37.479 39.000 0.163 0.000 1.031 309 F HN 0.491 nan 8.300 nan 0.000 0.500 310 P HA -0.185 nan 4.420 nan 0.000 0.215 310 P C 1.512 178.862 177.300 0.084 0.000 1.153 310 P CA 1.530 64.723 63.100 0.154 0.000 0.853 310 P CB 0.035 31.796 31.700 0.102 0.000 0.788 311 K N -0.557 119.847 120.400 0.006 0.000 2.062 311 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 311 K C 2.154 178.658 176.600 -0.159 0.000 1.051 311 K CA 1.042 57.291 56.287 -0.063 0.000 0.941 311 K CB -1.179 31.271 32.500 -0.084 0.000 0.719 311 K HN 0.240 nan 8.250 nan 0.000 0.440 312 L N -0.530 120.527 121.223 -0.276 0.000 2.083 312 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 312 L C 0.437 176.828 176.870 -0.797 0.000 1.083 312 L CA 1.117 55.585 54.840 -0.621 0.000 0.752 312 L CB -0.098 41.443 42.059 -0.863 0.000 0.899 312 L HN 0.007 nan 8.230 nan 0.000 0.433 313 F N -0.463 119.493 119.950 0.011 0.000 2.622 313 F HA 0.343 4.870 4.527 -0.001 0.000 0.338 313 F C -2.158 173.759 175.800 0.195 0.000 1.334 313 F CA -2.481 55.570 58.000 0.086 0.000 1.179 313 F CB 0.050 39.180 39.000 0.217 0.000 1.471 313 F HN -0.172 nan 8.300 nan 0.000 0.576 314 P HA -0.001 nan 4.420 nan 0.000 0.270 314 P C 0.418 177.890 177.300 0.288 0.000 1.223 314 P CA 0.082 63.294 63.100 0.188 0.000 0.785 314 P CB 1.383 33.130 31.700 0.079 0.000 0.923 315 D N 0.307 120.854 120.400 0.246 0.000 2.263 315 D HA -0.113 4.527 4.640 -0.001 0.000 0.208 315 D C 1.787 178.233 176.300 0.243 0.000 0.971 315 D CA 1.452 55.625 54.000 0.287 0.000 0.867 315 D CB -0.154 40.742 40.800 0.159 0.000 0.929 315 D HN 0.451 nan 8.370 nan 0.000 0.492 316 S N 0.435 116.225 115.700 0.151 0.000 2.442 316 S HA -0.104 4.365 4.470 -0.001 0.000 0.236 316 S C 2.086 176.732 174.600 0.077 0.000 1.007 316 S CA 0.505 58.764 58.200 0.097 0.000 0.965 316 S CB -0.452 62.782 63.200 0.056 0.000 0.773 316 S HN 0.278 nan 8.310 nan 0.000 0.504 317 L N -1.033 120.225 121.223 0.057 0.000 2.446 317 L HA 0.363 4.703 4.340 -0.001 0.000 0.219 317 L C 0.095 176.853 176.870 -0.187 0.000 1.116 317 L CA 0.126 54.901 54.840 -0.107 0.000 0.844 317 L CB -0.168 41.730 42.059 -0.268 0.000 0.970 317 L HN 0.216 nan 8.230 nan 0.000 0.457 318 F N -0.107 119.888 119.950 0.075 0.000 2.432 318 F HA 0.401 4.928 4.527 -0.000 0.000 0.329 318 F C -1.906 173.924 175.800 0.050 0.000 1.076 318 F CA -2.911 55.130 58.000 0.067 0.000 1.018 318 F CB 0.137 39.227 39.000 0.150 0.000 1.201 318 F HN -0.347 nan 8.300 nan 0.000 0.489 319 P HA 0.165 nan 4.420 nan 0.000 0.260 319 P C -0.726 176.726 177.300 0.255 0.000 1.185 319 P CA 0.317 63.498 63.100 0.134 0.000 0.763 319 P CB 0.417 32.112 31.700 -0.008 0.000 0.776 320 A N 2.982 125.914 122.820 0.187 0.000 3.165 320 A HA 0.211 4.530 4.320 -0.001 0.000 0.212 320 A C 0.629 178.281 177.584 0.113 0.000 0.935 320 A CA -0.408 51.727 52.037 0.163 0.000 1.100 320 A CB -0.076 19.021 19.000 0.162 0.000 1.260 320 A HN 0.455 nan 8.150 nan 0.000 0.532 321 D N 0.132 120.598 120.400 0.110 0.000 2.338 321 D HA 0.061 4.700 4.640 -0.001 0.000 0.224 321 D C 1.126 177.474 176.300 0.080 0.000 0.967 321 D CA 1.214 55.264 54.000 0.083 0.000 0.896 321 D CB -0.582 40.262 40.800 0.074 0.000 1.028 321 D HN 0.388 nan 8.370 nan 0.000 0.493 322 S N -0.114 115.647 115.700 0.101 0.000 2.672 322 S HA 0.255 4.725 4.470 -0.001 0.000 0.276 322 S C 0.983 175.640 174.600 0.095 0.000 1.207 322 S CA -0.741 57.519 58.200 0.099 0.000 1.002 322 S CB 2.190 65.465 63.200 0.126 0.000 0.998 322 S HN -0.081 nan 8.310 nan 0.000 0.542 323 E N 0.712 120.959 120.200 0.079 0.000 2.118 323 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 323 E C 1.724 178.363 176.600 0.066 0.000 0.992 323 E CA 1.791 58.225 56.400 0.057 0.000 0.804 323 E CB -0.632 29.094 29.700 0.044 0.000 0.741 323 E HN 0.951 nan 8.360 nan 0.000 0.458 324 H N 1.585 120.668 119.070 0.021 0.000 2.319 324 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 324 H C 1.722 177.072 175.328 0.038 0.000 1.092 324 H CA 2.170 58.229 56.048 0.019 0.000 1.302 324 H CB 0.087 29.867 29.762 0.030 0.000 1.373 324 H HN 0.025 nan 8.280 nan 0.000 0.497 325 N N 0.337 119.099 118.700 0.103 0.000 2.270 325 N HA -0.088 4.652 4.740 -0.001 0.000 0.181 325 N C 1.650 177.177 175.510 0.028 0.000 1.016 325 N CA 1.022 54.151 53.050 0.132 0.000 0.870 325 N CB -0.095 38.568 38.487 0.294 0.000 0.979 325 N HN 0.474 nan 8.380 nan 0.000 0.431 326 K N 0.535 120.942 120.400 0.011 0.000 2.057 326 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 326 K C 1.888 178.422 176.600 -0.110 0.000 1.049 326 K CA 0.674 56.946 56.287 -0.025 0.000 0.931 326 K CB -0.230 32.268 32.500 -0.003 0.000 0.714 326 K HN 0.014 nan 8.250 nan 0.000 0.440 327 L N 1.823 122.965 121.223 -0.134 0.000 2.017 327 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 327 L C 1.863 178.584 176.870 -0.248 0.000 1.073 327 L CA 1.861 56.601 54.840 -0.166 0.000 0.745 327 L CB -0.262 41.707 42.059 -0.150 0.000 0.894 327 L HN -0.019 nan 8.230 nan 0.000 0.432 328 K N -0.113 120.057 120.400 -0.383 0.000 2.097 328 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 328 K C 2.102 178.340 176.600 -0.602 0.000 1.049 328 K CA 1.351 57.325 56.287 -0.521 0.000 0.933 328 K CB -0.743 31.173 32.500 -0.973 0.000 0.717 328 K HN 0.488 nan 8.250 nan 0.000 0.442 329 A N 1.553 124.055 122.820 -0.531 0.000 1.902 329 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 329 A C 2.367 179.556 177.584 -0.658 0.000 1.181 329 A CA 2.448 54.079 52.037 -0.677 0.000 0.623 329 A CB -0.671 18.084 19.000 -0.407 0.000 0.818 329 A HN 0.452 nan 8.150 nan 0.000 0.443 330 S N -0.677 114.800 115.700 -0.370 0.000 2.402 330 S HA -0.219 4.250 4.470 -0.001 0.000 0.229 330 S C 1.957 176.414 174.600 -0.238 0.000 1.021 330 S CA 1.433 59.479 58.200 -0.256 0.000 0.974 330 S CB -0.460 62.650 63.200 -0.151 0.000 0.800 330 S HN 0.671 nan 8.310 nan 0.000 0.484 331 Q N 0.943 120.605 119.800 -0.229 0.000 2.083 331 Q HA 0.142 4.481 4.340 -0.001 0.000 0.198 331 Q C 2.672 178.492 176.000 -0.299 0.000 0.969 331 Q CA 1.278 57.022 55.803 -0.098 0.000 0.838 331 Q CB -0.525 28.246 28.738 0.055 0.000 0.900 331 Q HN 0.758 nan 8.270 nan 0.000 0.436 332 A N 1.352 123.736 122.820 -0.727 0.000 1.908 332 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 332 A C 2.025 179.260 177.584 -0.581 0.000 1.181 332 A CA 1.633 53.032 52.037 -1.064 0.000 0.627 332 A CB -0.527 17.874 19.000 -0.999 0.000 0.818 332 A HN 0.224 nan 8.150 nan 0.000 0.445 333 R N -0.552 119.659 120.500 -0.483 0.000 2.115 333 R HA -0.172 4.168 4.340 -0.001 0.000 0.230 333 R C 1.816 177.974 176.300 -0.237 0.000 1.111 333 R CA 1.740 57.687 56.100 -0.254 0.000 0.976 333 R CB -0.325 29.889 30.300 -0.143 0.000 0.870 333 R HN 0.601 nan 8.270 nan 0.000 0.445 334 D N -0.015 120.253 120.400 -0.221 0.000 2.117 334 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 334 D C 1.845 177.988 176.300 -0.263 0.000 0.982 334 D CA 0.861 54.767 54.000 -0.156 0.000 0.828 334 D CB 0.035 40.848 40.800 0.022 0.000 0.967 334 D HN 0.186 nan 8.370 nan 0.000 0.464 335 L N 0.173 121.131 121.223 -0.442 0.000 2.056 335 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 335 L C 2.127 178.756 176.870 -0.402 0.000 1.078 335 L CA 1.381 55.856 54.840 -0.609 0.000 0.749 335 L CB -0.619 40.966 42.059 -0.790 0.000 0.901 335 L HN 0.183 nan 8.230 nan 0.000 0.433 336 L N -0.432 120.554 121.223 -0.395 0.000 2.043 336 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 336 L C 2.683 179.277 176.870 -0.460 0.000 1.075 336 L CA 1.776 56.406 54.840 -0.350 0.000 0.752 336 L CB -0.701 41.111 42.059 -0.411 0.000 0.891 336 L HN 0.587 nan 8.230 nan 0.000 0.432 337 S N -1.030 114.204 115.700 -0.776 0.000 2.474 337 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 337 S C 1.750 175.969 174.600 -0.636 0.000 0.997 337 S CA 0.785 58.124 58.200 -1.435 0.000 0.949 337 S CB -0.153 62.354 63.200 -1.155 0.000 0.766 337 S HN 0.428 nan 8.310 nan 0.000 0.517 338 K N -0.148 120.039 120.400 -0.355 0.000 2.361 338 K HA 0.357 4.676 4.320 -0.001 0.000 0.194 338 K C 1.754 178.311 176.600 -0.073 0.000 1.032 338 K CA 0.324 56.515 56.287 -0.161 0.000 1.048 338 K CB 0.022 32.459 32.500 -0.105 0.000 0.842 338 K HN 0.423 nan 8.250 nan 0.000 0.526 339 M N 0.163 119.703 119.600 -0.100 0.000 2.552 339 M HA 0.102 4.581 4.480 -0.001 0.000 0.264 339 M C 0.607 176.919 176.300 0.019 0.000 1.159 339 M CA 0.627 55.916 55.300 -0.018 0.000 1.176 339 M CB 0.367 32.928 32.600 -0.065 0.000 1.327 339 M HN -0.042 nan 8.290 nan 0.000 0.481 340 L N 2.281 123.487 121.223 -0.029 0.000 2.480 340 L HA 0.232 4.572 4.340 -0.001 0.000 0.243 340 L C -0.973 176.049 176.870 0.252 0.000 1.315 340 L CA -0.492 54.326 54.840 -0.036 0.000 1.231 340 L CB -0.322 41.821 42.059 0.140 0.000 1.444 340 L HN -0.042 nan 8.230 nan 0.000 0.409 341 V N 1.869 122.005 119.914 0.370 0.000 2.483 341 V HA 0.248 4.367 4.120 -0.001 0.000 0.297 341 V C 1.121 177.442 176.094 0.379 0.000 1.027 341 V CA -0.442 62.050 62.300 0.320 0.000 0.855 341 V CB 2.305 34.236 31.823 0.180 0.000 0.995 341 V HN 0.429 nan 8.190 nan 0.000 0.424 342 I N 1.312 121.992 120.570 0.183 0.000 2.252 342 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 342 I C 1.094 177.075 176.117 -0.226 0.000 1.102 342 I CA 1.243 62.475 61.300 -0.115 0.000 1.385 342 I CB 0.121 37.920 38.000 -0.334 0.000 1.064 342 I HN 0.650 nan 8.210 nan 0.000 0.414 343 D N 2.076 122.381 120.400 -0.158 0.000 2.336 343 D HA 0.064 4.704 4.640 -0.001 0.000 0.249 343 D C -1.522 174.864 176.300 0.144 0.000 1.213 343 D CA -2.462 51.569 54.000 0.052 0.000 0.870 343 D CB 1.270 42.148 40.800 0.129 0.000 1.076 343 D HN 0.007 nan 8.370 nan 0.000 0.483 344 P HA -0.139 nan 4.420 nan 0.000 0.221 344 P C 0.916 178.296 177.300 0.133 0.000 1.145 344 P CA 0.725 63.919 63.100 0.156 0.000 0.795 344 P CB 0.195 31.985 31.700 0.150 0.000 0.775 345 A N 0.202 123.102 122.820 0.133 0.000 2.066 345 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 345 A C 2.065 179.705 177.584 0.094 0.000 1.157 345 A CA 1.267 53.365 52.037 0.102 0.000 0.670 345 A CB -0.706 18.353 19.000 0.097 0.000 0.804 345 A HN 0.210 nan 8.150 nan 0.000 0.453 346 K N -1.153 119.309 120.400 0.103 0.000 2.360 346 K HA 0.132 4.451 4.320 -0.001 0.000 0.196 346 K C 0.813 177.466 176.600 0.089 0.000 1.049 346 K CA -0.315 56.024 56.287 0.086 0.000 1.049 346 K CB 0.446 32.995 32.500 0.081 0.000 0.881 346 K HN 0.291 nan 8.250 nan 0.000 0.542 347 R N 2.212 122.780 120.500 0.112 0.000 2.491 347 R HA 0.162 4.501 4.340 -0.001 0.000 0.283 347 R C -0.039 176.324 176.300 0.106 0.000 1.072 347 R CA -0.144 56.032 56.100 0.126 0.000 1.048 347 R CB 0.396 30.804 30.300 0.181 0.000 0.983 347 R HN 0.092 nan 8.270 nan 0.000 0.450 348 I N 3.230 123.852 120.570 0.087 0.000 2.872 348 I HA -0.099 4.071 4.170 -0.001 0.000 0.291 348 I C 0.370 176.549 176.117 0.105 0.000 1.216 348 I CA 0.516 61.866 61.300 0.083 0.000 1.424 348 I CB 0.745 38.782 38.000 0.062 0.000 1.351 348 I HN 0.838 nan 8.210 nan 0.000 0.592 349 S N 5.207 120.971 115.700 0.106 0.000 2.681 349 S HA 0.211 4.681 4.470 -0.001 0.000 0.270 349 S C 1.007 175.687 174.600 0.132 0.000 1.209 349 S CA -0.735 57.539 58.200 0.122 0.000 0.988 349 S CB 1.614 64.881 63.200 0.112 0.000 1.006 349 S HN 0.531 nan 8.310 nan 0.000 0.558 350 V N 1.206 121.213 119.914 0.153 0.000 2.295 350 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 350 V C 2.198 178.378 176.094 0.142 0.000 1.049 350 V CA 2.240 64.624 62.300 0.141 0.000 1.024 350 V CB -1.010 30.904 31.823 0.152 0.000 0.648 350 V HN 0.828 nan 8.190 nan 0.000 0.447 351 D N -0.032 120.456 120.400 0.147 0.000 2.097 351 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 351 D C 1.920 178.316 176.300 0.159 0.000 0.989 351 D CA 1.388 55.485 54.000 0.161 0.000 0.827 351 D CB -0.384 40.500 40.800 0.140 0.000 0.966 351 D HN 0.389 nan 8.370 nan 0.000 0.456 352 D N 0.417 120.897 120.400 0.133 0.000 2.178 352 D HA -0.060 4.579 4.640 -0.001 0.000 0.201 352 D C 1.990 178.389 176.300 0.165 0.000 0.980 352 D CA 1.012 55.088 54.000 0.127 0.000 0.842 352 D CB -0.207 40.656 40.800 0.105 0.000 0.948 352 D HN 0.127 nan 8.370 nan 0.000 0.472 353 A N 0.498 123.416 122.820 0.162 0.000 1.898 353 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 353 A C 2.318 180.046 177.584 0.241 0.000 1.181 353 A CA 0.788 52.930 52.037 0.175 0.000 0.620 353 A CB -0.766 18.307 19.000 0.121 0.000 0.819 353 A HN 0.217 nan 8.150 nan 0.000 0.442 354 L N -0.620 120.753 121.223 0.250 0.000 2.191 354 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 354 L C 2.572 179.659 176.870 0.361 0.000 1.103 354 L CA 1.296 56.350 54.840 0.356 0.000 0.769 354 L CB -0.355 41.941 42.059 0.396 0.000 0.908 354 L HN 0.518 nan 8.230 nan 0.000 0.438 355 Q N -1.875 118.068 119.800 0.239 0.000 2.424 355 Q HA -0.015 4.325 4.340 -0.001 0.000 0.204 355 Q C 0.656 176.727 176.000 0.118 0.000 0.933 355 Q CA -0.114 55.763 55.803 0.123 0.000 0.929 355 Q CB 0.065 28.831 28.738 0.046 0.000 1.037 355 Q HN 0.435 nan 8.270 nan 0.000 0.511 356 H N 2.539 121.671 119.070 0.102 0.000 2.948 356 H HA -0.017 4.539 4.556 0.000 0.000 0.351 356 H C -1.625 173.753 175.328 0.083 0.000 1.079 356 H CA -1.050 55.048 56.048 0.082 0.000 1.407 356 H CB 1.202 31.023 29.762 0.099 0.000 1.373 356 H HN -0.059 nan 8.280 nan 0.000 0.605 357 P HA -0.194 nan 4.420 nan 0.000 0.218 357 P C 1.265 178.629 177.300 0.107 0.000 1.148 357 P CA 1.209 64.244 63.100 -0.109 0.000 0.822 357 P CB -0.184 31.383 31.700 -0.222 0.000 0.784 358 Y N 0.322 120.769 120.300 0.245 0.000 2.352 358 Y HA -0.104 4.445 4.550 -0.001 0.000 0.292 358 Y C 2.038 178.056 175.900 0.196 0.000 1.136 358 Y CA 1.211 59.423 58.100 0.187 0.000 1.227 358 Y CB -0.303 38.275 38.460 0.197 0.000 0.991 358 Y HN -0.180 nan 8.280 nan 0.000 0.545 359 I N -0.361 120.381 120.570 0.286 0.000 3.445 359 I HA -0.069 4.101 4.170 -0.001 0.000 0.288 359 I C 1.494 177.739 176.117 0.212 0.000 1.198 359 I CA 0.852 62.330 61.300 0.296 0.000 1.417 359 I CB -1.204 37.026 38.000 0.384 0.000 1.205 359 I HN 0.310 nan 8.210 nan 0.000 0.448 360 N N 2.093 120.875 118.700 0.137 0.000 2.550 360 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 360 N C 1.520 177.008 175.510 -0.037 0.000 1.110 360 N CA 0.973 54.094 53.050 0.119 0.000 0.912 360 N CB -0.990 37.535 38.487 0.064 0.000 0.968 360 N HN 0.285 nan 8.380 nan 0.000 0.448 361 V N -3.881 115.898 119.914 -0.225 0.000 3.026 361 V HA -0.033 4.087 4.120 -0.001 0.000 0.265 361 V C 1.152 176.882 176.094 -0.607 0.000 1.121 361 V CA 0.920 62.946 62.300 -0.458 0.000 1.142 361 V CB -1.144 30.272 31.823 -0.678 0.000 0.730 361 V HN 0.386 nan 8.190 nan 0.000 0.503 362 W N -1.933 119.221 121.300 -0.242 0.000 3.107 362 W HA 0.385 5.045 4.660 0.000 0.000 0.293 362 W C 1.008 177.177 176.519 -0.584 0.000 1.239 362 W CA -0.904 56.133 57.345 -0.513 0.000 1.653 362 W CB -0.029 28.897 29.460 -0.891 0.000 1.068 362 W HN 0.185 nan 8.180 nan 0.000 0.615 363 Y N 3.158 123.341 120.300 -0.195 0.000 2.904 363 Y HA -0.055 4.496 4.550 0.001 0.000 0.336 363 Y C 0.119 176.085 175.900 0.111 0.000 1.263 363 Y CA 0.927 59.050 58.100 0.037 0.000 1.547 363 Y CB 0.306 38.819 38.460 0.088 0.000 1.272 363 Y HN -0.186 nan 8.280 nan 0.000 0.596 364 D N 8.099 128.464 120.400 -0.058 0.000 2.613 364 D HA 0.192 4.831 4.640 -0.001 0.000 0.230 364 D C -2.290 173.975 176.300 -0.059 0.000 1.365 364 D CA -1.952 52.090 54.000 0.070 0.000 0.976 364 D CB 1.963 42.847 40.800 0.141 0.000 1.415 364 D HN 0.235 nan 8.370 nan 0.000 0.589 365 P HA -0.095 nan 4.420 nan 0.000 0.220 365 P C 1.172 178.513 177.300 0.069 0.000 1.148 365 P CA 0.793 63.957 63.100 0.107 0.000 0.803 365 P CB 0.250 32.080 31.700 0.217 0.000 0.782 366 A N 0.575 123.433 122.820 0.063 0.000 1.978 366 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 366 A C 2.102 179.702 177.584 0.026 0.000 1.170 366 A CA 1.645 53.709 52.037 0.045 0.000 0.636 366 A CB -0.994 18.028 19.000 0.035 0.000 0.810 366 A HN 0.255 nan 8.150 nan 0.000 0.448 367 E N -1.107 119.107 120.200 0.024 0.000 2.216 367 E HA 0.047 4.397 4.350 -0.001 0.000 0.192 367 E C 1.674 178.321 176.600 0.079 0.000 0.973 367 E CA 0.712 57.128 56.400 0.027 0.000 0.851 367 E CB 0.139 29.869 29.700 0.050 0.000 0.804 367 E HN 0.382 nan 8.360 nan 0.000 0.477 368 V N 1.093 120.992 119.914 -0.024 0.000 2.825 368 V HA -0.051 4.069 4.120 -0.001 0.000 0.246 368 V C 0.643 176.776 176.094 0.065 0.000 1.068 368 V CA 1.106 63.374 62.300 -0.053 0.000 1.088 368 V CB 0.035 31.700 31.823 -0.264 0.000 0.733 368 V HN 0.118 nan 8.190 nan 0.000 0.468 369 E N 0.643 120.899 120.200 0.094 0.000 2.939 369 E HA 0.500 4.850 4.350 -0.001 0.000 0.215 369 E C 0.169 176.852 176.600 0.140 0.000 1.025 369 E CA -0.110 56.365 56.400 0.125 0.000 1.259 369 E CB 0.790 30.567 29.700 0.129 0.000 1.228 369 E HN 0.479 nan 8.360 nan 0.000 0.443 370 A N 2.566 125.503 122.820 0.195 0.000 2.407 370 A HA 0.310 4.630 4.320 -0.001 0.000 0.248 370 A C -2.015 175.723 177.584 0.257 0.000 1.082 370 A CA -1.198 50.972 52.037 0.222 0.000 0.785 370 A CB -0.161 18.997 19.000 0.264 0.000 1.020 370 A HN 0.062 nan 8.150 nan 0.000 0.489 371 P HA 0.198 nan 4.420 nan 0.000 0.266 371 P C -2.573 174.829 177.300 0.171 0.000 1.215 371 P CA -0.768 62.421 63.100 0.148 0.000 0.763 371 P CB 0.051 31.816 31.700 0.108 0.000 0.806 372 P HA 0.232 nan 4.420 nan 0.000 0.274 372 P C -2.027 175.257 177.300 -0.027 0.000 1.231 372 P CA -1.124 61.907 63.100 -0.115 0.000 0.790 372 P CB -0.614 31.012 31.700 -0.123 0.000 0.951 384 E N 0.997 121.075 120.200 -0.203 0.000 2.256 384 E HA 0.631 4.981 4.350 -0.001 0.000 0.267 384 E C -0.999 175.190 176.600 -0.684 0.000 0.892 384 E CA -0.859 55.457 56.400 -0.141 0.000 0.775 384 E CB 2.253 31.934 29.700 -0.031 0.000 1.207 384 E HN 0.593 nan 8.360 nan 0.000 0.420 385 H N 0.207 119.058 119.070 -0.366 0.000 2.966 385 H HA 0.272 4.828 4.556 -0.001 0.000 0.330 385 H C -0.308 174.920 175.328 -0.166 0.000 1.292 385 H CA -0.509 55.207 56.048 -0.553 0.000 1.127 385 H CB 1.930 30.942 29.762 -1.250 0.000 1.863 385 H HN 0.793 nan 8.280 nan 0.000 0.543 386 T N -1.381 113.194 114.554 0.035 0.000 2.816 386 T HA 0.221 4.570 4.350 -0.001 0.000 0.282 386 T C 1.938 176.790 174.700 0.254 0.000 0.993 386 T CA -0.621 61.560 62.100 0.136 0.000 0.994 386 T CB 0.418 69.325 68.868 0.065 0.000 1.025 386 T HN 0.623 nan 8.240 nan 0.000 0.529 387 I N -1.397 119.332 120.570 0.264 0.000 2.286 387 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 387 I C 2.121 178.359 176.117 0.202 0.000 1.115 387 I CA 1.266 62.758 61.300 0.320 0.000 1.392 387 I CB -0.575 37.585 38.000 0.266 0.000 1.065 387 I HN 0.437 nan 8.210 nan 0.000 0.418 388 E N 1.642 121.891 120.200 0.082 0.000 2.106 388 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 388 E C 2.107 178.688 176.600 -0.032 0.000 0.984 388 E CA 1.365 57.755 56.400 -0.018 0.000 0.806 388 E CB -0.173 29.509 29.700 -0.030 0.000 0.750 388 E HN 0.687 nan 8.360 nan 0.000 0.458 389 E N -0.478 119.704 120.200 -0.029 0.000 2.072 389 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 389 E C 2.032 178.520 176.600 -0.187 0.000 0.985 389 E CA 0.867 57.177 56.400 -0.151 0.000 0.801 389 E CB -0.244 29.344 29.700 -0.187 0.000 0.750 389 E HN 0.340 nan 8.360 nan 0.000 0.452 390 W N 1.597 122.850 121.300 -0.079 0.000 2.358 390 W HA -0.149 4.511 4.660 -0.001 0.000 0.303 390 W C 2.514 179.043 176.519 0.016 0.000 1.208 390 W CA 0.759 58.067 57.345 -0.061 0.000 1.274 390 W CB 0.042 29.554 29.460 0.087 0.000 1.138 390 W HN 0.003 nan 8.180 nan 0.000 0.515 391 K N 0.954 121.498 120.400 0.239 0.000 2.044 391 K HA -0.301 4.019 4.320 -0.001 0.000 0.210 391 K C 1.901 178.553 176.600 0.088 0.000 1.049 391 K CA 2.135 58.440 56.287 0.031 0.000 0.927 391 K CB -0.335 31.843 32.500 -0.537 0.000 0.713 391 K HN 0.138 nan 8.250 nan 0.000 0.443 392 E N 0.345 120.542 120.200 -0.006 0.000 2.107 392 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 392 E C 2.110 178.725 176.600 0.025 0.000 0.982 392 E CA 0.647 57.045 56.400 -0.003 0.000 0.809 392 E CB 0.010 29.677 29.700 -0.055 0.000 0.756 392 E HN 0.301 nan 8.360 nan 0.000 0.459 393 L N 0.577 121.781 121.223 -0.031 0.000 1.989 393 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 393 L C 2.503 179.455 176.870 0.137 0.000 1.071 393 L CA 1.304 56.108 54.840 -0.060 0.000 0.749 393 L CB -0.386 41.489 42.059 -0.307 0.000 0.890 393 L HN 0.281 nan 8.230 nan 0.000 0.431 394 I N -1.833 118.889 120.570 0.254 0.000 2.252 394 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 394 I C 2.518 178.723 176.117 0.146 0.000 1.102 394 I CA 1.213 62.714 61.300 0.335 0.000 1.385 394 I CB -0.366 37.913 38.000 0.466 0.000 1.064 394 I HN 0.198 nan 8.210 nan 0.000 0.414 395 Y N 2.131 122.331 120.300 -0.167 0.000 2.128 395 Y HA -0.341 4.208 4.550 -0.001 0.000 0.284 395 Y C 2.646 178.401 175.900 -0.243 0.000 1.154 395 Y CA 2.077 59.857 58.100 -0.534 0.000 1.149 395 Y CB -0.332 37.742 38.460 -0.643 0.000 0.976 395 Y HN 0.032 nan 8.280 nan 0.000 0.505 396 K N -0.062 120.276 120.400 -0.102 0.000 2.032 396 K HA -0.287 4.033 4.320 -0.001 0.000 0.209 396 K C 2.096 178.634 176.600 -0.103 0.000 1.048 396 K CA 1.987 58.203 56.287 -0.117 0.000 0.927 396 K CB -0.310 32.183 32.500 -0.012 0.000 0.712 396 K HN 0.224 nan 8.250 nan 0.000 0.441 397 E N 0.539 120.739 120.200 -0.000 0.000 2.051 397 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 397 E C 1.889 178.461 176.600 -0.048 0.000 0.991 397 E CA 1.412 57.827 56.400 0.024 0.000 0.799 397 E CB -0.267 29.507 29.700 0.123 0.000 0.748 397 E HN 0.209 nan 8.360 nan 0.000 0.449 398 V N 0.517 120.375 119.914 -0.092 0.000 2.332 398 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 398 V C 2.043 178.045 176.094 -0.153 0.000 1.055 398 V CA 1.763 64.001 62.300 -0.104 0.000 1.038 398 V CB -0.440 31.307 31.823 -0.126 0.000 0.651 398 V HN 0.367 nan 8.190 nan 0.000 0.450 399 M N -0.220 119.196 119.600 -0.306 0.000 2.633 399 M HA 0.186 4.666 4.480 -0.001 0.000 0.226 399 M C 0.437 176.651 176.300 -0.142 0.000 1.137 399 M CA 0.331 55.470 55.300 -0.270 0.000 1.020 399 M CB -1.883 30.434 32.600 -0.471 0.000 1.675 399 M HN 0.594 nan 8.290 nan 0.000 0.500 400 N N 0.000 118.641 118.700 -0.099 0.000 1.763 400 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 400 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 400 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667