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 2p33_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 QHPYINVWYX XXXXXXXXXX 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 0.000 176.309 176.300 0.014 0.000 2.045 45 D CA 0.000 54.005 54.000 0.008 0.000 0.868 45 D CB 0.000 40.811 40.800 0.019 0.000 0.688 46 N N 0.285 119.011 118.700 0.042 0.000 2.267 46 N HA -0.028 4.675 4.740 -0.062 0.000 0.226 46 N C 0.312 175.833 175.510 0.019 0.000 1.314 46 N CA 0.523 53.621 53.050 0.080 0.000 0.887 46 N CB 0.531 39.102 38.487 0.139 0.000 1.120 46 N HN 0.199 nan 8.380 nan 0.000 0.440 47 Q N -0.117 119.677 119.800 -0.011 0.000 2.352 47 Q HA 0.158 4.460 4.340 -0.062 0.000 0.212 47 Q C -0.756 174.941 176.000 -0.504 0.000 0.888 47 Q CA 0.341 55.949 55.803 -0.325 0.000 0.934 47 Q CB 0.565 28.975 28.738 -0.546 0.000 1.093 47 Q HN 0.445 nan 8.270 nan 0.000 0.523 48 F N -0.208 119.746 119.950 0.007 0.000 2.575 48 F HA 0.475 4.965 4.527 -0.062 0.000 0.330 48 F C -0.352 175.547 175.800 0.165 0.000 1.056 48 F CA -1.510 56.514 58.000 0.040 0.000 0.964 48 F CB 1.034 40.013 39.000 -0.035 0.000 1.258 48 F HN -0.107 nan 8.300 nan 0.000 0.484 49 Y N -1.993 118.411 120.300 0.173 0.000 2.562 49 Y HA 0.796 5.309 4.550 -0.062 0.000 0.345 49 Y C -1.258 174.722 175.900 0.134 0.000 1.045 49 Y CA -1.760 56.411 58.100 0.118 0.000 1.028 49 Y CB 1.159 39.662 38.460 0.072 0.000 1.297 49 Y HN 0.412 nan 8.280 nan 0.000 0.463 50 S N 1.668 117.395 115.700 0.045 0.000 2.509 50 S HA 0.736 5.169 4.470 -0.062 0.000 0.297 50 S C -1.304 173.297 174.600 0.001 0.000 1.118 50 S CA -0.737 57.441 58.200 -0.038 0.000 1.074 50 S CB 1.603 64.830 63.200 0.045 0.000 1.038 50 S HN 0.896 nan 8.310 nan 0.000 0.498 51 V N 2.898 122.807 119.914 -0.010 0.000 2.760 51 V HA 0.491 4.574 4.120 -0.062 0.000 0.309 51 V C -0.711 175.446 176.094 0.106 0.000 1.077 51 V CA -0.826 61.513 62.300 0.066 0.000 0.910 51 V CB 1.879 33.733 31.823 0.052 0.000 1.008 51 V HN 0.968 nan 8.190 nan 0.000 0.424 52 E N 4.003 124.261 120.200 0.096 0.000 2.338 52 E HA 0.508 4.821 4.350 -0.062 0.000 0.272 52 E C -1.071 175.582 176.600 0.087 0.000 1.029 52 E CA -0.327 56.131 56.400 0.097 0.000 0.872 52 E CB 1.503 31.246 29.700 0.072 0.000 1.015 52 E HN 0.624 nan 8.360 nan 0.000 0.417 53 V N 5.065 125.046 119.914 0.111 0.000 2.502 53 V HA 0.381 4.464 4.120 -0.062 0.000 0.261 53 V C 0.630 176.769 176.094 0.075 0.000 0.996 53 V CA 0.136 62.474 62.300 0.064 0.000 1.095 53 V CB -0.163 31.662 31.823 0.003 0.000 1.325 53 V HN 1.035 nan 8.190 nan 0.000 0.574 54 G N 2.126 110.961 108.800 0.059 0.000 3.138 54 G HA2 -0.200 3.723 3.960 -0.062 0.000 0.247 54 G HA3 -0.200 3.723 3.960 -0.062 0.000 0.247 54 G C 0.121 175.052 174.900 0.052 0.000 1.642 54 G CA 0.345 45.476 45.100 0.051 0.000 1.087 54 G HN 0.461 nan 8.290 nan 0.000 0.558 55 D N 1.609 122.042 120.400 0.055 0.000 2.440 55 D HA 0.394 4.996 4.640 -0.062 0.000 0.216 55 D C 0.944 177.268 176.300 0.040 0.000 1.150 55 D CA 1.031 55.054 54.000 0.039 0.000 0.832 55 D CB 0.827 41.643 40.800 0.026 0.000 0.992 55 D HN 0.820 nan 8.370 nan 0.000 0.502 56 S N -0.880 114.865 115.700 0.076 0.000 2.661 56 S HA 0.666 5.099 4.470 -0.062 0.000 0.285 56 S C -0.421 174.258 174.600 0.131 0.000 1.138 56 S CA -0.601 57.645 58.200 0.076 0.000 0.855 56 S CB 2.454 65.699 63.200 0.074 0.000 1.136 56 S HN -0.163 nan 8.310 nan 0.000 0.484 57 T N 1.909 116.519 114.554 0.093 0.000 2.792 57 T HA 0.536 4.849 4.350 -0.062 0.000 0.280 57 T C -1.448 173.342 174.700 0.151 0.000 0.990 57 T CA -0.179 62.001 62.100 0.133 0.000 0.960 57 T CB 0.258 69.167 68.868 0.069 0.000 0.939 57 T HN 0.467 nan 8.240 nan 0.000 0.439 58 F N 2.747 122.749 119.950 0.087 0.000 2.303 58 F HA 0.285 4.775 4.527 -0.062 0.000 0.368 58 F C 0.989 176.790 175.800 0.001 0.000 1.105 58 F CA -0.616 57.485 58.000 0.168 0.000 1.153 58 F CB 0.767 39.849 39.000 0.137 0.000 1.362 58 F HN 0.387 nan 8.300 nan 0.000 0.511 59 T N 4.739 119.313 114.554 0.033 0.000 2.875 59 T HA 0.452 4.764 4.350 -0.062 0.000 0.307 59 T C 0.066 174.631 174.700 -0.224 0.000 1.013 59 T CA -0.399 61.645 62.100 -0.094 0.000 0.970 59 T CB -0.050 68.788 68.868 -0.049 0.000 0.986 59 T HN 0.346 nan 8.240 nan 0.000 0.536 60 V N 1.882 121.724 119.914 -0.120 0.000 3.166 60 V HA 0.690 4.773 4.120 -0.062 0.000 0.317 60 V C 0.064 176.209 176.094 0.084 0.000 1.136 60 V CA -1.518 60.822 62.300 0.068 0.000 1.035 60 V CB 1.080 33.060 31.823 0.261 0.000 1.110 60 V HN 0.610 nan 8.190 nan 0.000 0.450 61 L N 0.853 121.940 121.223 -0.228 0.000 2.461 61 L HA 0.275 4.578 4.340 -0.062 0.000 0.272 61 L C 1.704 178.526 176.870 -0.080 0.000 1.197 61 L CA -0.017 54.541 54.840 -0.470 0.000 0.836 61 L CB 0.308 41.937 42.059 -0.717 0.000 1.105 61 L HN 0.784 nan 8.230 nan 0.000 0.477 62 K N 1.421 121.743 120.400 -0.129 0.000 2.218 62 K HA -0.202 4.080 4.320 -0.062 0.000 0.205 62 K C 1.963 178.459 176.600 -0.173 0.000 1.046 62 K CA 1.484 57.717 56.287 -0.089 0.000 0.933 62 K CB -0.091 32.296 32.500 -0.188 0.000 0.728 62 K HN 0.536 nan 8.250 nan 0.000 0.454 63 R N -0.270 120.017 120.500 -0.355 0.000 2.193 63 R HA -0.125 4.178 4.340 -0.062 0.000 0.229 63 R C -0.145 175.882 176.300 -0.456 0.000 1.110 63 R CA 0.950 56.765 56.100 -0.476 0.000 0.988 63 R CB -0.318 29.570 30.300 -0.686 0.000 0.871 63 R HN 0.044 nan 8.270 nan 0.000 0.458 64 Y N 2.755 123.084 120.300 0.048 0.000 2.335 64 Y HA 0.272 4.784 4.550 -0.062 0.000 0.339 64 Y C 0.055 176.093 175.900 0.231 0.000 0.987 64 Y CA -1.111 57.059 58.100 0.116 0.000 1.140 64 Y CB 1.180 39.733 38.460 0.155 0.000 1.173 64 Y HN 0.141 nan 8.280 nan 0.000 0.486 65 Q N 1.047 121.045 119.800 0.331 0.000 2.451 65 Q HA 0.390 4.693 4.340 -0.062 0.000 0.281 65 Q C -0.658 175.505 176.000 0.271 0.000 1.099 65 Q CA -1.312 54.671 55.803 0.300 0.000 0.806 65 Q CB 2.232 31.081 28.738 0.186 0.000 1.419 65 Q HN 0.788 nan 8.270 nan 0.000 0.427 66 N N 0.588 119.418 118.700 0.216 0.000 2.726 66 N HA -0.134 4.568 4.740 -0.062 0.000 0.253 66 N C -1.016 174.567 175.510 0.122 0.000 1.059 66 N CA -0.291 52.846 53.050 0.145 0.000 0.701 66 N CB -0.246 38.307 38.487 0.111 0.000 0.899 66 N HN 0.563 nan 8.380 nan 0.000 0.548 67 L N 1.110 122.402 121.223 0.116 0.000 2.485 67 L HA 0.124 4.427 4.340 -0.062 0.000 0.275 67 L C 0.630 177.485 176.870 -0.025 0.000 1.207 67 L CA 1.146 55.999 54.840 0.022 0.000 0.855 67 L CB 0.899 42.938 42.059 -0.035 0.000 1.114 67 L HN 0.368 nan 8.230 nan 0.000 0.485 68 K N 6.037 126.396 120.400 -0.068 0.000 2.588 68 K HA 0.397 4.680 4.320 -0.062 0.000 0.250 68 K C -2.695 173.845 176.600 -0.100 0.000 0.972 68 K CA -1.369 54.880 56.287 -0.064 0.000 0.821 68 K CB 2.599 35.086 32.500 -0.021 0.000 1.249 68 K HN 0.194 nan 8.250 nan 0.000 0.442 69 P HA 0.030 nan 4.420 nan 0.000 0.266 69 P C 0.355 177.621 177.300 -0.058 0.000 1.215 69 P CA -0.014 63.026 63.100 -0.101 0.000 0.763 69 P CB 0.347 32.005 31.700 -0.070 0.000 0.806 70 I N 0.818 121.357 120.570 -0.052 0.000 4.139 70 I HA 0.475 4.608 4.170 -0.062 0.000 0.320 70 I C 0.701 176.804 176.117 -0.023 0.000 1.290 70 I CA -0.126 61.155 61.300 -0.031 0.000 1.253 70 I CB 0.488 38.472 38.000 -0.026 0.000 1.122 70 I HN 0.348 nan 8.210 nan 0.000 0.421 71 G N 0.412 109.200 108.800 -0.020 0.000 2.506 71 G HA2 0.471 4.393 3.960 -0.062 0.000 0.292 71 G HA3 0.471 4.393 3.960 -0.062 0.000 0.292 71 G C -1.863 173.038 174.900 0.001 0.000 1.425 71 G CA -0.226 44.866 45.100 -0.013 0.000 0.788 71 G HN 0.040 nan 8.290 nan 0.000 0.490 72 S N -1.588 114.111 115.700 -0.001 0.000 2.549 72 S HA 0.899 5.332 4.470 -0.062 0.000 0.280 72 S C 0.220 174.823 174.600 0.004 0.000 1.109 72 S CA 0.504 58.713 58.200 0.015 0.000 0.905 72 S CB 1.533 64.744 63.200 0.019 0.000 1.081 72 S HN 1.894 nan 8.310 nan 0.000 0.477 73 G N 1.188 110.002 108.800 0.024 0.000 2.976 73 G HA2 0.661 4.584 3.960 -0.062 0.000 0.276 73 G HA3 0.661 4.584 3.960 -0.062 0.000 0.276 73 G C 0.565 175.492 174.900 0.045 0.000 1.207 73 G CA 0.088 45.199 45.100 0.017 0.000 0.803 73 G HN 0.991 nan 8.290 nan 0.000 0.572 74 A N -0.943 121.894 122.820 0.027 0.000 1.903 74 A HA 0.112 4.395 4.320 -0.062 0.000 0.213 74 A C 2.129 179.742 177.584 0.049 0.000 1.185 74 A CA 1.732 53.787 52.037 0.031 0.000 0.628 74 A CB -0.523 18.461 19.000 -0.028 0.000 0.830 74 A HN 0.546 nan 8.150 nan 0.000 0.446 75 Q N -0.782 119.030 119.800 0.020 0.000 2.119 75 Q HA 0.226 4.529 4.340 -0.062 0.000 0.201 75 Q C 1.145 177.153 176.000 0.013 0.000 0.972 75 Q CA 0.940 56.765 55.803 0.036 0.000 0.847 75 Q CB -0.042 28.693 28.738 -0.004 0.000 0.903 75 Q HN 0.675 nan 8.270 nan 0.000 0.433 76 G N -0.161 108.645 108.800 0.009 0.000 2.452 76 G HA2 0.296 4.219 3.960 -0.062 0.000 0.224 76 G HA3 0.296 4.219 3.960 -0.062 0.000 0.224 76 G C -1.725 173.201 174.900 0.043 0.000 1.208 76 G CA -0.948 44.149 45.100 -0.004 0.000 0.946 76 G HN 0.024 nan 8.290 nan 0.000 0.481 77 I N 0.475 121.099 120.570 0.090 0.000 2.498 77 I HA 0.653 4.786 4.170 -0.062 0.000 0.301 77 I C 0.086 176.340 176.117 0.229 0.000 0.984 77 I CA -0.979 60.423 61.300 0.170 0.000 1.204 77 I CB 1.838 40.007 38.000 0.281 0.000 1.362 77 I HN 0.286 nan 8.210 nan 0.000 0.471 78 V N 3.801 123.781 119.914 0.110 0.000 2.604 78 V HA 0.540 4.623 4.120 -0.062 0.000 0.305 78 V C -0.568 175.491 176.094 -0.059 0.000 1.043 78 V CA -0.482 61.858 62.300 0.067 0.000 0.888 78 V CB 1.734 33.575 31.823 0.030 0.000 0.995 78 V HN 0.866 nan 8.190 nan 0.000 0.429 79 C N 2.796 122.019 119.300 -0.129 0.000 2.779 79 C HA 0.927 5.349 4.460 -0.062 0.000 0.314 79 C C 0.541 175.473 174.990 -0.097 0.000 1.231 79 C CA -0.736 58.154 59.018 -0.213 0.000 1.652 79 C CB 1.653 29.107 27.740 -0.477 0.000 2.198 79 C HN 1.025 nan 8.230 nan 0.000 0.483 80 A N 1.188 123.967 122.820 -0.068 0.000 2.312 80 A HA 0.962 5.245 4.320 -0.062 0.000 0.328 80 A C -0.316 177.278 177.584 0.016 0.000 1.158 80 A CA 0.002 52.032 52.037 -0.012 0.000 0.821 80 A CB 0.813 19.815 19.000 0.002 0.000 1.170 80 A HN 1.650 nan 8.150 nan 0.000 0.490 81 A N 0.278 123.139 122.820 0.069 0.000 2.602 81 A HA 0.627 4.910 4.320 -0.062 0.000 0.290 81 A C -1.771 175.951 177.584 0.230 0.000 1.114 81 A CA -0.455 51.671 52.037 0.149 0.000 0.683 81 A CB 0.668 19.767 19.000 0.166 0.000 1.281 81 A HN 1.498 nan 8.150 nan 0.000 0.416 82 Y N 1.252 121.638 120.300 0.142 0.000 2.328 82 Y HA 0.539 5.051 4.550 -0.062 0.000 0.337 82 Y C -0.554 175.458 175.900 0.187 0.000 1.008 82 Y CA -0.819 57.360 58.100 0.131 0.000 1.129 82 Y CB 1.312 39.820 38.460 0.080 0.000 1.185 82 Y HN 0.631 nan 8.280 nan 0.000 0.476 83 D N 5.198 125.331 120.400 -0.445 0.000 2.443 83 D HA 0.288 4.890 4.640 -0.062 0.000 0.221 83 D C 0.681 176.527 176.300 -0.756 0.000 1.097 83 D CA 0.227 54.013 54.000 -0.357 0.000 0.865 83 D CB 1.418 42.205 40.800 -0.022 0.000 1.034 83 D HN 0.823 nan 8.370 nan 0.000 0.511 84 A N 3.492 125.938 122.820 -0.622 0.000 1.986 84 A HA -0.146 4.137 4.320 -0.062 0.000 0.220 84 A C 2.137 179.570 177.584 -0.252 0.000 1.171 84 A CA 1.386 53.188 52.037 -0.392 0.000 0.640 84 A CB -0.315 18.592 19.000 -0.155 0.000 0.811 84 A HN 0.496 nan 8.150 nan 0.000 0.451 85 V N -0.702 119.062 119.914 -0.250 0.000 2.229 85 V HA -0.202 3.881 4.120 -0.062 0.000 0.243 85 V C 2.326 178.348 176.094 -0.120 0.000 1.042 85 V CA 1.933 64.133 62.300 -0.166 0.000 1.000 85 V CB -0.665 31.055 31.823 -0.172 0.000 0.637 85 V HN 0.484 nan 8.190 nan 0.000 0.446 86 L N 0.020 121.171 121.223 -0.120 0.000 2.478 86 L HA 0.126 4.429 4.340 -0.062 0.000 0.223 86 L C 0.747 177.578 176.870 -0.065 0.000 1.140 86 L CA 1.042 55.843 54.840 -0.065 0.000 0.842 86 L CB -1.099 40.945 42.059 -0.025 0.000 0.953 86 L HN 0.639 nan 8.230 nan 0.000 0.452 87 D N 0.839 121.149 120.400 -0.150 0.000 3.082 87 D HA -0.230 4.373 4.640 -0.062 0.000 0.234 87 D C 0.235 176.566 176.300 0.052 0.000 1.159 87 D CA 0.891 54.855 54.000 -0.059 0.000 0.875 87 D CB -0.221 40.616 40.800 0.063 0.000 0.946 87 D HN 0.597 nan 8.370 nan 0.000 0.411 88 R N -0.260 120.237 120.500 -0.006 0.000 2.774 88 R HA 0.441 4.744 4.340 -0.062 0.000 0.279 88 R C -1.298 175.083 176.300 0.135 0.000 1.022 88 R CA -1.143 55.029 56.100 0.120 0.000 0.855 88 R CB 0.398 30.736 30.300 0.064 0.000 1.279 88 R HN -0.010 nan 8.270 nan 0.000 0.485 89 N N 0.332 119.135 118.700 0.172 0.000 2.509 89 N HA 0.507 5.210 4.740 -0.062 0.000 0.287 89 N C -0.311 175.260 175.510 0.101 0.000 1.121 89 N CA -0.318 52.832 53.050 0.166 0.000 0.977 89 N CB 2.042 40.616 38.487 0.145 0.000 1.167 89 N HN 0.509 nan 8.380 nan 0.000 0.476 90 V N -2.430 117.539 119.914 0.092 0.000 3.181 90 V HA 0.952 5.035 4.120 -0.062 0.000 0.308 90 V C -0.871 175.234 176.094 0.019 0.000 1.214 90 V CA -1.198 61.132 62.300 0.049 0.000 1.053 90 V CB 1.462 33.312 31.823 0.045 0.000 1.069 90 V HN 0.670 nan 8.190 nan 0.000 0.441 91 A N 1.982 124.800 122.820 -0.003 0.000 2.330 91 A HA 0.914 5.197 4.320 -0.062 0.000 0.327 91 A C -0.667 176.905 177.584 -0.020 0.000 1.155 91 A CA -0.694 51.338 52.037 -0.009 0.000 0.803 91 A CB 0.746 19.745 19.000 -0.001 0.000 1.208 91 A HN 0.919 nan 8.150 nan 0.000 0.477 92 I N 2.217 122.789 120.570 0.004 0.000 2.382 92 I HA 0.343 4.475 4.170 -0.062 0.000 0.286 92 I C -0.012 176.219 176.117 0.190 0.000 1.002 92 I CA -0.419 60.929 61.300 0.080 0.000 1.135 92 I CB 1.814 39.909 38.000 0.158 0.000 1.288 92 I HN 0.674 nan 8.210 nan 0.000 0.448 93 K N 7.179 127.652 120.400 0.121 0.000 2.235 93 K HA 0.393 4.676 4.320 -0.062 0.000 0.266 93 K C -0.740 175.826 176.600 -0.056 0.000 0.980 93 K CA -0.732 55.606 56.287 0.086 0.000 0.849 93 K CB 1.535 34.046 32.500 0.018 0.000 1.098 93 K HN 0.519 nan 8.250 nan 0.000 0.445 94 K N 5.302 125.604 120.400 -0.164 0.000 2.240 94 K HA 0.226 4.508 4.320 -0.062 0.000 0.271 94 K C -1.138 175.172 176.600 -0.484 0.000 1.018 94 K CA -0.714 55.162 56.287 -0.685 0.000 0.874 94 K CB 0.722 32.485 32.500 -1.228 0.000 1.098 94 K HN 0.363 nan 8.250 nan 0.000 0.458 95 L N 3.913 124.843 121.223 -0.489 0.000 2.259 95 L HA 0.245 4.548 4.340 -0.062 0.000 0.288 95 L C -0.554 176.077 176.870 -0.399 0.000 1.051 95 L CA 0.163 54.807 54.840 -0.326 0.000 0.824 95 L CB 1.143 43.075 42.059 -0.211 0.000 1.206 95 L HN 0.599 nan 8.230 nan 0.000 0.429 96 S N 4.990 120.467 115.700 -0.372 0.000 2.422 96 S HA 0.308 4.740 4.470 -0.062 0.000 0.283 96 S C 0.322 174.638 174.600 -0.473 0.000 1.163 96 S CA -0.699 57.263 58.200 -0.397 0.000 1.054 96 S CB 0.076 63.078 63.200 -0.329 0.000 0.967 96 S HN 0.486 nan 8.310 nan 0.000 0.499 97 R N 1.671 121.821 120.500 -0.584 0.000 2.965 97 R HA -0.136 4.167 4.340 -0.062 0.000 0.245 97 R C -1.964 173.803 176.300 -0.889 0.000 0.861 97 R CA 0.302 55.823 56.100 -0.966 0.000 0.614 97 R CB -1.318 28.464 30.300 -0.863 0.000 1.229 97 R HN 0.558 nan 8.270 nan 0.000 0.503 98 P HA -0.185 nan 4.420 nan 0.000 0.225 98 P C 0.750 177.914 177.300 -0.227 0.000 1.148 98 P CA 1.318 64.242 63.100 -0.293 0.000 0.779 98 P CB -0.133 31.509 31.700 -0.096 0.000 0.780 99 F N 0.072 119.961 119.950 -0.102 0.000 2.732 99 F HA 0.246 4.736 4.527 -0.062 0.000 0.303 99 F C 2.109 177.884 175.800 -0.043 0.000 1.110 99 F CA -0.649 57.327 58.000 -0.040 0.000 1.355 99 F CB -1.583 37.471 39.000 0.090 0.000 1.081 99 F HN -0.090 nan 8.300 nan 0.000 0.565 100 Q N 2.034 121.645 119.800 -0.315 0.000 2.291 100 Q HA -0.100 4.203 4.340 -0.062 0.000 0.206 100 Q C -0.395 175.575 176.000 -0.051 0.000 0.976 100 Q CA 1.229 56.914 55.803 -0.197 0.000 0.875 100 Q CB -0.672 27.860 28.738 -0.344 0.000 0.927 100 Q HN 0.699 nan 8.270 nan 0.000 0.450 101 N N -2.276 116.404 118.700 -0.034 0.000 2.859 101 N HA 0.035 4.737 4.740 -0.062 0.000 0.250 101 N C -0.487 175.007 175.510 -0.027 0.000 1.341 101 N CA -0.732 52.335 53.050 0.027 0.000 0.881 101 N CB 0.732 39.238 38.487 0.032 0.000 1.516 101 N HN -0.123 nan 8.380 nan 0.000 0.503 102 Q N -0.551 119.269 119.800 0.032 0.000 2.181 102 Q HA -0.104 4.199 4.340 -0.062 0.000 0.205 102 Q C 0.707 176.630 176.000 -0.129 0.000 0.980 102 Q CA 2.267 58.054 55.803 -0.027 0.000 0.862 102 Q CB -0.238 28.615 28.738 0.192 0.000 0.905 102 Q HN 0.794 nan 8.270 nan 0.000 0.429 103 T N -0.554 113.963 114.554 -0.060 0.000 2.674 103 T HA -0.160 4.153 4.350 -0.062 0.000 0.265 103 T C 1.285 175.866 174.700 -0.198 0.000 1.039 103 T CA 1.615 63.649 62.100 -0.110 0.000 1.150 103 T CB -0.309 68.496 68.868 -0.104 0.000 0.864 103 T HN 0.401 nan 8.240 nan 0.000 0.427 104 H N 0.680 119.637 119.070 -0.189 0.000 2.428 104 H HA 0.314 4.833 4.556 -0.062 0.000 0.296 104 H C 2.361 177.528 175.328 -0.269 0.000 1.062 104 H CA 1.071 56.999 56.048 -0.201 0.000 1.350 104 H CB -0.303 29.339 29.762 -0.200 0.000 1.403 104 H HN 0.374 nan 8.280 nan 0.000 0.533 105 A N 0.846 123.485 122.820 -0.302 0.000 1.855 105 A HA -0.173 4.110 4.320 -0.062 0.000 0.215 105 A C 2.142 179.276 177.584 -0.751 0.000 1.191 105 A CA 1.692 53.356 52.037 -0.622 0.000 0.613 105 A CB -0.309 17.942 19.000 -1.248 0.000 0.829 105 A HN 0.192 nan 8.150 nan 0.000 0.442 106 K N 0.038 119.985 120.400 -0.754 0.000 2.074 106 K HA -0.186 4.097 4.320 -0.062 0.000 0.209 106 K C 2.123 178.642 176.600 -0.135 0.000 1.048 106 K CA 1.987 58.040 56.287 -0.390 0.000 0.926 106 K CB -0.312 32.106 32.500 -0.137 0.000 0.713 106 K HN 0.337 nan 8.250 nan 0.000 0.444 107 R N 0.054 120.468 120.500 -0.143 0.000 2.075 107 R HA 0.054 4.357 4.340 -0.062 0.000 0.232 107 R C 1.976 178.252 176.300 -0.039 0.000 1.126 107 R CA 1.771 57.824 56.100 -0.079 0.000 0.963 107 R CB -0.875 29.353 30.300 -0.119 0.000 0.858 107 R HN 0.231 nan 8.270 nan 0.000 0.435 108 A N -0.629 122.161 122.820 -0.049 0.000 1.877 108 A HA -0.177 4.106 4.320 -0.062 0.000 0.216 108 A C 2.155 179.785 177.584 0.078 0.000 1.186 108 A CA 1.478 53.522 52.037 0.012 0.000 0.620 108 A CB -1.009 18.003 19.000 0.020 0.000 0.822 108 A HN 0.548 nan 8.150 nan 0.000 0.443 109 Y N 0.350 120.634 120.300 -0.027 0.000 2.114 109 Y HA -0.201 4.312 4.550 -0.062 0.000 0.284 109 Y C 2.548 178.468 175.900 0.034 0.000 1.143 109 Y CA 2.208 60.351 58.100 0.071 0.000 1.135 109 Y CB -0.448 38.139 38.460 0.213 0.000 0.980 109 Y HN 0.315 nan 8.280 nan 0.000 0.499 110 R N 0.474 121.002 120.500 0.047 0.000 2.105 110 R HA -0.231 4.072 4.340 -0.062 0.000 0.239 110 R C 2.391 178.574 176.300 -0.196 0.000 1.135 110 R CA 1.980 58.029 56.100 -0.086 0.000 0.967 110 R CB -0.404 29.896 30.300 -0.000 0.000 0.861 110 R HN 0.627 nan 8.270 nan 0.000 0.442 111 E N -0.042 120.105 120.200 -0.087 0.000 2.047 111 E HA -0.211 4.102 4.350 -0.062 0.000 0.191 111 E C 1.925 178.472 176.600 -0.089 0.000 0.987 111 E CA 1.086 57.464 56.400 -0.036 0.000 0.799 111 E CB -0.159 29.576 29.700 0.058 0.000 0.752 111 E HN 0.300 nan 8.360 nan 0.000 0.449 112 L N 0.642 121.812 121.223 -0.088 0.000 2.079 112 L HA -0.141 4.162 4.340 -0.062 0.000 0.210 112 L C 2.216 178.981 176.870 -0.175 0.000 1.081 112 L CA 1.247 56.035 54.840 -0.086 0.000 0.752 112 L CB -0.298 41.738 42.059 -0.038 0.000 0.896 112 L HN 0.106 nan 8.230 nan 0.000 0.433 113 V N -0.652 119.069 119.914 -0.322 0.000 2.239 113 V HA -0.275 3.807 4.120 -0.062 0.000 0.242 113 V C 2.434 178.352 176.094 -0.293 0.000 1.038 113 V CA 1.933 64.028 62.300 -0.341 0.000 1.002 113 V CB -0.506 31.031 31.823 -0.477 0.000 0.641 113 V HN 0.378 nan 8.190 nan 0.000 0.449 114 L N -0.934 120.017 121.223 -0.452 0.000 2.079 114 L HA -0.235 4.068 4.340 -0.062 0.000 0.210 114 L C 2.651 179.300 176.870 -0.368 0.000 1.081 114 L CA 1.385 55.852 54.840 -0.621 0.000 0.752 114 L CB -0.633 40.543 42.059 -1.472 0.000 0.896 114 L HN 0.315 nan 8.230 nan 0.000 0.433 115 M N -0.100 119.375 119.600 -0.210 0.000 2.202 115 M HA -0.210 4.232 4.480 -0.062 0.000 0.262 115 M C 2.119 178.462 176.300 0.071 0.000 1.063 115 M CA 1.798 57.178 55.300 0.134 0.000 1.097 115 M CB -0.598 32.085 32.600 0.138 0.000 1.382 115 M HN 0.270 nan 8.290 nan 0.000 0.413 116 K N -1.512 118.880 120.400 -0.013 0.000 2.166 116 K HA -0.018 4.265 4.320 -0.062 0.000 0.201 116 K C 2.104 178.708 176.600 0.007 0.000 1.052 116 K CA 0.775 57.063 56.287 0.000 0.000 0.969 116 K CB 0.178 32.662 32.500 -0.026 0.000 0.761 116 K HN 0.313 nan 8.250 nan 0.000 0.459 117 C N 0.942 120.229 119.300 -0.022 0.000 3.244 117 C HA 0.031 4.454 4.460 -0.062 0.000 0.291 117 C C 1.274 176.303 174.990 0.067 0.000 1.295 117 C CA -0.427 58.593 59.018 0.003 0.000 1.739 117 C CB -0.232 27.486 27.740 -0.036 0.000 2.165 117 C HN 0.109 nan 8.230 nan 0.000 0.497 118 V N 2.618 122.590 119.914 0.098 0.000 2.953 118 V HA 0.034 4.117 4.120 -0.062 0.000 0.304 118 V C -0.206 176.018 176.094 0.216 0.000 1.138 118 V CA 0.920 63.355 62.300 0.225 0.000 1.266 118 V CB -0.285 31.753 31.823 0.358 0.000 0.923 118 V HN 0.763 nan 8.190 nan 0.000 0.505 119 N N 1.826 120.667 118.700 0.235 0.000 2.503 119 N HA 0.549 5.252 4.740 -0.062 0.000 0.287 119 N C -1.240 174.257 175.510 -0.022 0.000 1.096 119 N CA -0.590 52.526 53.050 0.109 0.000 0.936 119 N CB 1.350 39.891 38.487 0.090 0.000 1.570 119 N HN 0.881 nan 8.380 nan 0.000 0.504 120 H N 0.653 119.591 119.070 -0.221 0.000 3.094 120 H HA 0.233 4.752 4.556 -0.063 0.000 0.346 120 H C -0.046 175.155 175.328 -0.211 0.000 1.238 120 H CA -0.673 55.144 56.048 -0.385 0.000 1.209 120 H CB 1.242 30.578 29.762 -0.711 0.000 1.911 120 H HN 0.528 nan 8.280 nan 0.000 0.540 121 K N 1.569 121.647 120.400 -0.537 0.000 2.360 121 K HA -0.034 4.248 4.320 -0.062 0.000 0.201 121 K C -0.072 176.468 176.600 -0.100 0.000 1.046 121 K CA 1.835 57.969 56.287 -0.256 0.000 0.945 121 K CB -0.011 32.328 32.500 -0.268 0.000 0.750 121 K HN 0.489 nan 8.250 nan 0.000 0.464 122 N N 0.611 119.366 118.700 0.091 0.000 2.273 122 N HA 0.171 4.874 4.740 -0.062 0.000 0.231 122 N C -1.111 174.384 175.510 -0.026 0.000 1.134 122 N CA -0.299 52.777 53.050 0.043 0.000 0.856 122 N CB 0.603 39.117 38.487 0.046 0.000 1.068 122 N HN 0.060 nan 8.380 nan 0.000 0.510 123 I N 1.539 122.097 120.570 -0.020 0.000 2.500 123 I HA 0.237 4.370 4.170 -0.062 0.000 0.286 123 I C 0.003 176.085 176.117 -0.059 0.000 1.063 123 I CA -1.183 60.069 61.300 -0.081 0.000 1.062 123 I CB 1.259 39.221 38.000 -0.062 0.000 1.223 123 I HN -0.023 nan 8.210 nan 0.000 0.435 124 I N 6.054 126.575 120.570 -0.082 0.000 3.076 124 I HA -0.178 3.955 4.170 -0.062 0.000 0.321 124 I C 0.713 176.830 176.117 0.000 0.000 1.216 124 I CA 1.047 62.321 61.300 -0.044 0.000 1.460 124 I CB 0.446 38.415 38.000 -0.051 0.000 1.313 124 I HN 0.716 nan 8.210 nan 0.000 0.546 125 S N 7.665 123.372 115.700 0.013 0.000 2.525 125 S HA 0.561 4.993 4.470 -0.062 0.000 0.290 125 S C -0.501 174.127 174.600 0.047 0.000 1.152 125 S CA -1.065 57.158 58.200 0.038 0.000 1.072 125 S CB 1.620 64.835 63.200 0.025 0.000 1.027 125 S HN 0.643 nan 8.310 nan 0.000 0.500 126 L N 3.380 124.642 121.223 0.065 0.000 2.319 126 L HA 0.402 4.705 4.340 -0.062 0.000 0.280 126 L C 0.283 177.193 176.870 0.067 0.000 1.099 126 L CA -0.048 54.833 54.840 0.067 0.000 0.828 126 L CB 0.076 42.180 42.059 0.074 0.000 1.150 126 L HN 0.899 nan 8.230 nan 0.000 0.442 127 L N 3.677 124.945 121.223 0.075 0.000 2.408 127 L HA 0.348 4.651 4.340 -0.062 0.000 0.215 127 L C 0.208 177.152 176.870 0.124 0.000 1.081 127 L CA 0.080 54.974 54.840 0.091 0.000 0.840 127 L CB -0.092 42.026 42.059 0.098 0.000 1.002 127 L HN 0.788 nan 8.230 nan 0.000 0.468 128 N N -1.489 117.297 118.700 0.142 0.000 3.265 128 N HA 0.406 5.109 4.740 -0.062 0.000 0.235 128 N C -1.798 173.831 175.510 0.197 0.000 1.343 128 N CA -0.342 52.828 53.050 0.199 0.000 0.904 128 N CB 1.815 40.486 38.487 0.306 0.000 1.492 128 N HN -0.264 nan 8.380 nan 0.000 0.504 129 V N 2.168 122.218 119.914 0.227 0.000 2.760 129 V HA 0.838 4.921 4.120 -0.062 0.000 0.309 129 V C -1.108 175.174 176.094 0.313 0.000 1.077 129 V CA -0.572 61.829 62.300 0.169 0.000 0.910 129 V CB 1.217 33.105 31.823 0.108 0.000 1.008 129 V HN 0.694 nan 8.190 nan 0.000 0.424 130 F N 0.877 120.979 119.950 0.253 0.000 2.741 130 F HA 0.865 5.354 4.527 -0.062 0.000 0.313 130 F C -0.835 175.174 175.800 0.349 0.000 1.153 130 F CA -0.841 57.334 58.000 0.293 0.000 0.931 130 F CB 1.971 41.184 39.000 0.354 0.000 1.335 130 F HN 0.465 nan 8.300 nan 0.000 0.460 131 T N 1.899 116.844 114.554 0.652 0.000 3.011 131 T HA 0.437 4.749 4.350 -0.062 0.000 0.303 131 T C -2.361 172.458 174.700 0.198 0.000 0.997 131 T CA -1.590 60.804 62.100 0.489 0.000 1.007 131 T CB 1.809 70.999 68.868 0.537 0.000 1.017 131 T HN 0.589 nan 8.240 nan 0.000 0.443 132 P HA -0.025 nan 4.420 nan 0.000 0.228 132 P C 0.147 177.203 177.300 -0.406 0.000 1.151 132 P CA 0.528 63.059 63.100 -0.949 0.000 0.770 132 P CB 0.343 31.641 31.700 -0.670 0.000 0.786 133 Q N 0.049 119.827 119.800 -0.037 0.000 2.354 133 Q HA 0.136 4.439 4.340 -0.062 0.000 0.244 133 Q C 1.455 177.529 176.000 0.122 0.000 0.969 133 Q CA 0.152 55.995 55.803 0.066 0.000 0.885 133 Q CB 0.668 29.511 28.738 0.175 0.000 1.241 133 Q HN -0.112 nan 8.270 nan 0.000 0.461 134 K N -0.037 120.423 120.400 0.101 0.000 2.284 134 K HA 0.103 4.386 4.320 -0.062 0.000 0.198 134 K C 0.555 177.249 176.600 0.157 0.000 1.048 134 K CA 0.657 57.022 56.287 0.130 0.000 0.987 134 K CB 0.237 32.793 32.500 0.093 0.000 0.800 134 K HN 0.838 nan 8.250 nan 0.000 0.486 135 T N -2.248 112.358 114.554 0.085 0.000 2.887 135 T HA 0.333 4.646 4.350 -0.062 0.000 0.292 135 T C 0.866 175.387 174.700 -0.299 0.000 1.087 135 T CA -0.878 61.229 62.100 0.012 0.000 1.009 135 T CB 1.382 70.248 68.868 -0.002 0.000 1.203 135 T HN -0.118 nan 8.240 nan 0.000 0.518 136 L N 0.770 121.709 121.223 -0.474 0.000 2.083 136 L HA 0.103 4.406 4.340 -0.062 0.000 0.209 136 L C 2.296 178.970 176.870 -0.327 0.000 1.083 136 L CA 1.960 56.323 54.840 -0.795 0.000 0.752 136 L CB -1.182 40.627 42.059 -0.416 0.000 0.899 136 L HN 0.837 nan 8.230 nan 0.000 0.433 137 E N -0.035 120.063 120.200 -0.169 0.000 2.077 137 E HA -0.195 4.117 4.350 -0.062 0.000 0.193 137 E C 2.071 178.641 176.600 -0.050 0.000 0.989 137 E CA 1.674 58.021 56.400 -0.089 0.000 0.800 137 E CB -0.166 29.503 29.700 -0.052 0.000 0.746 137 E HN 0.623 nan 8.360 nan 0.000 0.452 138 E N -0.136 120.041 120.200 -0.039 0.000 2.285 138 E HA -0.049 4.264 4.350 -0.062 0.000 0.194 138 E C 0.008 176.640 176.600 0.054 0.000 0.997 138 E CA -0.319 56.085 56.400 0.007 0.000 0.845 138 E CB -0.068 29.641 29.700 0.016 0.000 0.782 138 E HN 0.119 nan 8.360 nan 0.000 0.491 139 F N 2.065 121.906 119.950 -0.182 0.000 2.568 139 F HA -0.221 4.268 4.527 -0.062 0.000 0.394 139 F C 1.071 176.921 175.800 0.084 0.000 1.032 139 F CA 0.890 58.811 58.000 -0.131 0.000 1.242 139 F CB 0.452 39.206 39.000 -0.410 0.000 0.966 139 F HN -0.066 nan 8.300 nan 0.000 0.560 140 Q N 2.592 122.191 119.800 -0.336 0.000 2.303 140 Q HA 0.122 4.425 4.340 -0.062 0.000 0.175 140 Q C -0.622 175.074 176.000 -0.506 0.000 0.643 140 Q CA 0.106 55.715 55.803 -0.323 0.000 0.871 140 Q CB 0.586 29.237 28.738 -0.144 0.000 1.206 140 Q HN 0.589 nan 8.270 nan 0.000 0.424 141 D N 0.553 120.764 120.400 -0.314 0.000 2.374 141 D HA 0.495 5.097 4.640 -0.062 0.000 0.239 141 D C -0.675 175.570 176.300 -0.092 0.000 0.991 141 D CA -0.504 53.319 54.000 -0.295 0.000 0.960 141 D CB 2.852 43.471 40.800 -0.303 0.000 1.284 141 D HN -0.165 nan 8.370 nan 0.000 0.512 142 V N 1.536 121.334 119.914 -0.193 0.000 2.483 142 V HA 0.237 4.320 4.120 -0.062 0.000 0.297 142 V C -1.304 174.595 176.094 -0.324 0.000 1.027 142 V CA -0.703 61.577 62.300 -0.033 0.000 0.855 142 V CB 1.122 32.998 31.823 0.089 0.000 0.995 142 V HN 0.389 nan 8.190 nan 0.000 0.424 143 Y N 5.083 125.133 120.300 -0.417 0.000 2.331 143 Y HA 0.642 5.155 4.550 -0.062 0.000 0.338 143 Y C 0.077 175.706 175.900 -0.452 0.000 0.992 143 Y CA -0.793 56.961 58.100 -0.577 0.000 1.121 143 Y CB 1.463 39.235 38.460 -1.146 0.000 1.184 143 Y HN 0.404 nan 8.280 nan 0.000 0.469 144 L N 4.498 125.645 121.223 -0.128 0.000 2.296 144 L HA 0.630 4.933 4.340 -0.062 0.000 0.286 144 L C -0.828 176.031 176.870 -0.018 0.000 1.023 144 L CA -1.018 53.792 54.840 -0.050 0.000 0.812 144 L CB 1.340 43.387 42.059 -0.020 0.000 1.223 144 L HN 0.303 nan 8.230 nan 0.000 0.421 145 V N 4.524 124.441 119.914 0.006 0.000 2.435 145 V HA 0.583 4.665 4.120 -0.062 0.000 0.290 145 V C 0.079 176.186 176.094 0.021 0.000 1.030 145 V CA -0.264 62.025 62.300 -0.018 0.000 0.881 145 V CB 1.702 33.500 31.823 -0.041 0.000 0.983 145 V HN 0.762 nan 8.190 nan 0.000 0.445 146 M N 2.648 122.254 119.600 0.010 0.000 2.664 146 M HA 0.453 4.896 4.480 -0.062 0.000 0.279 146 M C -0.339 175.974 176.300 0.022 0.000 1.275 146 M CA -0.698 54.617 55.300 0.024 0.000 0.829 146 M CB 2.015 34.627 32.600 0.020 0.000 1.727 146 M HN 0.754 nan 8.290 nan 0.000 0.459 147 E N 1.132 121.346 120.200 0.023 0.000 2.437 147 E HA 0.233 4.546 4.350 -0.062 0.000 0.263 147 E C -1.173 175.436 176.600 0.015 0.000 1.030 147 E CA -0.455 55.958 56.400 0.022 0.000 0.934 147 E CB 0.790 30.499 29.700 0.015 0.000 0.943 147 E HN 0.510 nan 8.360 nan 0.000 0.444 148 L N 3.504 124.740 121.223 0.021 0.000 2.276 148 L HA 0.279 4.582 4.340 -0.062 0.000 0.286 148 L C -0.637 176.238 176.870 0.008 0.000 1.061 148 L CA -0.285 54.564 54.840 0.016 0.000 0.807 148 L CB 1.131 43.208 42.059 0.029 0.000 1.177 148 L HN 0.624 nan 8.230 nan 0.000 0.429 149 M N 2.819 122.418 119.600 -0.002 0.000 2.573 149 M HA 0.308 4.751 4.480 -0.062 0.000 0.309 149 M C 0.622 176.918 176.300 -0.007 0.000 1.202 149 M CA -0.387 54.907 55.300 -0.009 0.000 0.975 149 M CB 1.257 33.844 32.600 -0.023 0.000 1.600 149 M HN 0.543 nan 8.290 nan 0.000 0.479 150 D N 0.599 120.994 120.400 -0.009 0.000 2.213 150 D HA 0.299 4.902 4.640 -0.062 0.000 0.205 150 D C 0.253 176.545 176.300 -0.013 0.000 0.961 150 D CA 0.729 54.724 54.000 -0.007 0.000 0.853 150 D CB 0.578 41.375 40.800 -0.004 0.000 0.967 150 D HN 0.600 nan 8.370 nan 0.000 0.496 151 A N 0.283 123.091 122.820 -0.020 0.000 2.522 151 A HA 0.420 4.703 4.320 -0.062 0.000 0.291 151 A C -1.337 176.227 177.584 -0.034 0.000 1.039 151 A CA -0.891 51.132 52.037 -0.024 0.000 0.643 151 A CB 0.618 19.607 19.000 -0.019 0.000 1.310 151 A HN 0.136 nan 8.150 nan 0.000 0.436 152 N N -0.365 118.313 118.700 -0.037 0.000 2.478 152 N HA 0.563 5.266 4.740 -0.062 0.000 0.275 152 N C 0.660 176.140 175.510 -0.050 0.000 1.221 152 N CA -0.728 52.291 53.050 -0.050 0.000 0.979 152 N CB 0.362 38.818 38.487 -0.052 0.000 1.202 152 N HN 0.487 nan 8.380 nan 0.000 0.564 153 L N -0.543 120.639 121.223 -0.068 0.000 2.127 153 L HA -0.183 4.120 4.340 -0.062 0.000 0.211 153 L C 1.694 178.539 176.870 -0.043 0.000 1.089 153 L CA 0.932 55.732 54.840 -0.066 0.000 0.757 153 L CB -0.439 41.560 42.059 -0.101 0.000 0.899 153 L HN 0.692 nan 8.230 nan 0.000 0.434 154 C N -0.513 118.765 119.300 -0.038 0.000 2.403 154 C HA -0.189 4.234 4.460 -0.062 0.000 0.279 154 C C 2.817 177.805 174.990 -0.003 0.000 1.269 154 C CA 0.620 59.631 59.018 -0.011 0.000 1.774 154 C CB -0.732 27.004 27.740 -0.007 0.000 1.993 154 C HN 0.569 nan 8.230 nan 0.000 0.496 155 Q N -0.212 119.581 119.800 -0.012 0.000 2.096 155 Q HA -0.022 4.281 4.340 -0.062 0.000 0.197 155 Q C 2.507 178.507 176.000 -0.001 0.000 0.964 155 Q CA 1.065 56.863 55.803 -0.008 0.000 0.838 155 Q CB -0.801 27.930 28.738 -0.013 0.000 0.906 155 Q HN 0.564 nan 8.270 nan 0.000 0.444 156 V N 1.589 121.501 119.914 -0.004 0.000 2.343 156 V HA -0.237 3.846 4.120 -0.062 0.000 0.247 156 V C 2.376 178.489 176.094 0.032 0.000 1.051 156 V CA 1.335 63.638 62.300 0.006 0.000 1.036 156 V CB -0.570 31.249 31.823 -0.007 0.000 0.654 156 V HN 0.259 nan 8.190 nan 0.000 0.451 157 I N -0.311 120.277 120.570 0.030 0.000 2.248 157 I HA -0.340 3.793 4.170 -0.062 0.000 0.248 157 I C 2.219 178.425 176.117 0.148 0.000 1.107 157 I CA 1.604 62.944 61.300 0.067 0.000 1.373 157 I CB -0.251 37.775 38.000 0.043 0.000 1.055 157 I HN 0.390 nan 8.210 nan 0.000 0.418 158 Q N 0.754 120.596 119.800 0.071 0.000 2.344 158 Q HA 0.078 4.381 4.340 -0.062 0.000 0.212 158 Q C -0.063 175.916 176.000 -0.034 0.000 0.943 158 Q CA 0.223 56.041 55.803 0.025 0.000 0.955 158 Q CB -0.036 28.699 28.738 -0.005 0.000 1.000 158 Q HN 0.531 nan 8.270 nan 0.000 0.488 159 M N -2.800 116.812 119.600 0.020 0.000 2.569 159 M HA 0.483 4.926 4.480 -0.062 0.000 0.279 159 M C -1.372 174.980 176.300 0.087 0.000 1.253 159 M CA -0.980 54.304 55.300 -0.026 0.000 0.867 159 M CB 1.987 34.583 32.600 -0.007 0.000 1.727 159 M HN -0.235 nan 8.290 nan 0.000 0.467 160 E N 1.916 122.135 120.200 0.030 0.000 2.313 160 E HA 0.573 4.886 4.350 -0.062 0.000 0.276 160 E C -1.345 175.296 176.600 0.067 0.000 1.031 160 E CA -0.430 56.036 56.400 0.110 0.000 0.857 160 E CB 1.831 31.555 29.700 0.040 0.000 1.040 160 E HN 0.495 nan 8.360 nan 0.000 0.408 161 L N 3.788 125.047 121.223 0.061 0.000 2.385 161 L HA 0.206 4.508 4.340 -0.062 0.000 0.273 161 L C 0.183 177.059 176.870 0.010 0.000 0.990 161 L CA -1.023 53.840 54.840 0.040 0.000 0.821 161 L CB 1.602 43.692 42.059 0.053 0.000 1.279 161 L HN 0.647 nan 8.230 nan 0.000 0.412 162 D N 1.447 121.861 120.400 0.024 0.000 2.364 162 D HA -0.108 4.495 4.640 -0.062 0.000 0.236 162 D C 0.689 177.027 176.300 0.062 0.000 1.221 162 D CA -0.154 53.856 54.000 0.017 0.000 0.891 162 D CB 0.942 41.785 40.800 0.072 0.000 1.190 162 D HN 0.515 nan 8.370 nan 0.000 0.449 163 H N -0.190 119.010 119.070 0.217 0.000 2.456 163 H HA -0.125 4.399 4.556 -0.054 0.000 0.296 163 H C 1.920 177.373 175.328 0.208 0.000 1.079 163 H CA 1.481 57.685 56.048 0.260 0.000 1.322 163 H CB 0.079 30.011 29.762 0.283 0.000 1.388 163 H HN 0.721 nan 8.280 nan 0.000 0.538 164 E N 1.535 121.928 120.200 0.320 0.000 2.031 164 E HA -0.183 4.129 4.350 -0.062 0.000 0.193 164 E C 2.164 178.987 176.600 0.370 0.000 0.994 164 E CA 0.951 57.557 56.400 0.342 0.000 0.800 164 E CB 0.107 29.948 29.700 0.235 0.000 0.752 164 E HN 0.350 nan 8.360 nan 0.000 0.447 165 R N -0.151 120.485 120.500 0.226 0.000 2.062 165 R HA -0.029 4.274 4.340 -0.062 0.000 0.229 165 R C 2.602 178.993 176.300 0.151 0.000 1.128 165 R CA 1.565 57.766 56.100 0.167 0.000 0.960 165 R CB -0.336 30.030 30.300 0.110 0.000 0.855 165 R HN 0.314 nan 8.270 nan 0.000 0.432 166 M N 0.893 120.593 119.600 0.167 0.000 2.065 166 M HA -0.225 4.218 4.480 -0.062 0.000 0.259 166 M C 2.274 178.690 176.300 0.193 0.000 1.069 166 M CA 2.335 57.738 55.300 0.171 0.000 1.110 166 M CB -0.121 32.618 32.600 0.232 0.000 1.328 166 M HN 0.222 nan 8.290 nan 0.000 0.405 167 S N -0.684 115.147 115.700 0.219 0.000 2.382 167 S HA -0.224 4.209 4.470 -0.062 0.000 0.228 167 S C 1.876 176.533 174.600 0.095 0.000 1.027 167 S CA 1.219 59.499 58.200 0.134 0.000 0.991 167 S CB -1.090 62.018 63.200 -0.153 0.000 0.823 167 S HN 0.677 nan 8.310 nan 0.000 0.469 168 Y N 2.485 122.632 120.300 -0.256 0.000 2.163 168 Y HA 0.063 4.575 4.550 -0.065 0.000 0.288 168 Y C 2.036 177.729 175.900 -0.345 0.000 1.136 168 Y CA 1.114 58.722 58.100 -0.820 0.000 1.147 168 Y CB -0.704 37.127 38.460 -1.048 0.000 0.987 168 Y HN 0.231 nan 8.280 nan 0.000 0.509 169 L N -0.873 120.196 121.223 -0.257 0.000 2.012 169 L HA -0.285 4.018 4.340 -0.062 0.000 0.210 169 L C 2.464 179.210 176.870 -0.206 0.000 1.073 169 L CA 0.969 55.648 54.840 -0.269 0.000 0.748 169 L CB -0.828 41.157 42.059 -0.123 0.000 0.891 169 L HN 0.242 nan 8.230 nan 0.000 0.431 170 L N -0.977 120.200 121.223 -0.077 0.000 2.079 170 L HA -0.273 4.030 4.340 -0.062 0.000 0.210 170 L C 2.571 179.424 176.870 -0.028 0.000 1.081 170 L CA 1.953 56.779 54.840 -0.023 0.000 0.752 170 L CB -1.166 40.947 42.059 0.090 0.000 0.896 170 L HN 0.347 nan 8.230 nan 0.000 0.433 171 Y N 1.180 121.393 120.300 -0.145 0.000 2.242 171 Y HA -0.227 4.286 4.550 -0.061 0.000 0.291 171 Y C 2.653 178.447 175.900 -0.177 0.000 1.137 171 Y CA 1.529 59.566 58.100 -0.106 0.000 1.181 171 Y CB -0.110 38.283 38.460 -0.112 0.000 0.989 171 Y HN 0.284 nan 8.280 nan 0.000 0.527 172 Q N -0.617 118.932 119.800 -0.418 0.000 2.230 172 Q HA -0.121 4.182 4.340 -0.062 0.000 0.202 172 Q C 2.220 178.019 176.000 -0.335 0.000 0.963 172 Q CA 1.444 56.976 55.803 -0.452 0.000 0.866 172 Q CB -0.099 28.361 28.738 -0.463 0.000 0.931 172 Q HN 0.563 nan 8.270 nan 0.000 0.452 173 M N 0.305 119.743 119.600 -0.270 0.000 2.099 173 M HA -0.135 4.308 4.480 -0.062 0.000 0.262 173 M C 2.048 178.208 176.300 -0.233 0.000 1.067 173 M CA 1.364 56.528 55.300 -0.227 0.000 1.124 173 M CB -0.146 32.346 32.600 -0.180 0.000 1.353 173 M HN 0.178 nan 8.290 nan 0.000 0.410 174 L N -0.872 120.220 121.223 -0.218 0.000 2.083 174 L HA -0.259 4.043 4.340 -0.062 0.000 0.209 174 L C 2.577 179.301 176.870 -0.243 0.000 1.083 174 L CA 0.934 55.662 54.840 -0.187 0.000 0.752 174 L CB -0.762 41.238 42.059 -0.099 0.000 0.899 174 L HN 0.455 nan 8.230 nan 0.000 0.433 175 C N -0.021 119.070 119.300 -0.348 0.000 2.442 175 C HA -0.102 4.321 4.460 -0.062 0.000 0.279 175 C C 2.971 177.753 174.990 -0.347 0.000 1.237 175 C CA 0.977 59.811 59.018 -0.307 0.000 1.722 175 C CB -1.495 26.064 27.740 -0.303 0.000 2.056 175 C HN 0.698 nan 8.230 nan 0.000 0.469 176 G N 0.430 109.019 108.800 -0.351 0.000 2.476 176 G HA2 -0.227 3.695 3.960 -0.062 0.000 0.218 176 G HA3 -0.227 3.695 3.960 -0.062 0.000 0.218 176 G C 1.454 176.165 174.900 -0.315 0.000 1.164 176 G CA 1.114 45.977 45.100 -0.394 0.000 0.768 176 G HN 0.563 nan 8.290 nan 0.000 0.560 177 I N 0.429 120.820 120.570 -0.299 0.000 2.286 177 I HA -0.126 4.007 4.170 -0.062 0.000 0.248 177 I C 2.656 178.488 176.117 -0.474 0.000 1.115 177 I CA 1.412 62.483 61.300 -0.382 0.000 1.392 177 I CB -0.116 37.659 38.000 -0.374 0.000 1.065 177 I HN 0.105 nan 8.210 nan 0.000 0.418 178 K N 0.762 120.983 120.400 -0.297 0.000 2.063 178 K HA -0.277 4.006 4.320 -0.062 0.000 0.208 178 K C 2.120 178.671 176.600 -0.082 0.000 1.048 178 K CA 1.848 58.047 56.287 -0.147 0.000 0.928 178 K CB -0.498 31.963 32.500 -0.066 0.000 0.713 178 K HN 0.351 nan 8.250 nan 0.000 0.442 179 H N -0.761 118.148 119.070 -0.268 0.000 2.321 179 H HA -0.036 4.482 4.556 -0.063 0.000 0.300 179 H C 1.539 176.820 175.328 -0.079 0.000 1.087 179 H CA 1.957 57.874 56.048 -0.218 0.000 1.319 179 H CB -0.147 29.295 29.762 -0.533 0.000 1.379 179 H HN 0.108 nan 8.280 nan 0.000 0.501 180 L N 0.106 121.335 121.223 0.011 0.000 2.079 180 L HA -0.198 4.105 4.340 -0.062 0.000 0.210 180 L C 2.108 179.067 176.870 0.148 0.000 1.081 180 L CA 1.869 56.762 54.840 0.089 0.000 0.752 180 L CB -0.973 41.138 42.059 0.087 0.000 0.896 180 L HN 0.524 nan 8.230 nan 0.000 0.433 181 H N -1.925 117.156 119.070 0.020 0.000 2.395 181 H HA -0.050 4.468 4.556 -0.063 0.000 0.299 181 H C 2.103 177.428 175.328 -0.005 0.000 1.070 181 H CA 0.933 56.997 56.048 0.028 0.000 1.356 181 H CB 0.215 29.999 29.762 0.037 0.000 1.401 181 H HN 0.406 nan 8.280 nan 0.000 0.524 182 S N 0.121 115.863 115.700 0.070 0.000 2.607 182 S HA 0.134 4.567 4.470 -0.062 0.000 0.224 182 S C 1.625 176.186 174.600 -0.065 0.000 0.969 182 S CA 0.359 58.548 58.200 -0.017 0.000 0.927 182 S CB 0.351 63.506 63.200 -0.074 0.000 0.772 182 S HN 0.397 nan 8.310 nan 0.000 0.533 183 A N 0.124 122.919 122.820 -0.041 0.000 2.431 183 A HA 0.691 4.974 4.320 -0.062 0.000 0.239 183 A C 1.495 179.094 177.584 0.025 0.000 1.230 183 A CA 0.178 52.197 52.037 -0.031 0.000 0.928 183 A CB -0.371 18.610 19.000 -0.032 0.000 1.006 183 A HN 1.399 nan 8.150 nan 0.000 0.520 184 G N -0.380 108.451 108.800 0.052 0.000 2.141 184 G HA2 -0.200 3.723 3.960 -0.062 0.000 0.242 184 G HA3 -0.200 3.723 3.960 -0.062 0.000 0.242 184 G C -0.010 174.946 174.900 0.094 0.000 0.982 184 G CA 0.284 45.419 45.100 0.059 0.000 0.662 184 G HN 0.503 nan 8.290 nan 0.000 0.527 185 I N 1.251 121.905 120.570 0.139 0.000 2.330 185 I HA 0.461 4.594 4.170 -0.062 0.000 0.289 185 I C 0.352 176.632 176.117 0.272 0.000 1.001 185 I CA -0.805 60.603 61.300 0.179 0.000 1.193 185 I CB 1.358 39.479 38.000 0.202 0.000 1.345 185 I HN -0.044 nan 8.210 nan 0.000 0.461 186 I N 6.127 126.840 120.570 0.238 0.000 2.388 186 I HA 0.142 4.275 4.170 -0.062 0.000 0.281 186 I C 1.441 177.689 176.117 0.217 0.000 1.046 186 I CA -0.445 61.024 61.300 0.282 0.000 1.187 186 I CB 0.528 38.662 38.000 0.223 0.000 1.351 186 I HN 0.705 nan 8.210 nan 0.000 0.472 187 H N 6.541 125.700 119.070 0.148 0.000 2.261 187 H HA -0.242 4.277 4.556 -0.061 0.000 0.290 187 H C 1.297 176.639 175.328 0.024 0.000 1.081 187 H CA 2.554 58.648 56.048 0.076 0.000 1.196 187 H CB 0.336 30.121 29.762 0.038 0.000 1.350 187 H HN 0.581 nan 8.280 nan 0.000 0.498 188 R N -0.992 119.655 120.500 0.245 0.000 3.922 188 R HA -0.198 4.105 4.340 -0.062 0.000 0.447 188 R C -0.209 176.199 176.300 0.180 0.000 1.035 188 R CA 1.256 57.415 56.100 0.097 0.000 1.289 188 R CB -1.320 28.902 30.300 -0.130 0.000 1.906 188 R HN 0.435 nan 8.270 nan 0.000 0.540 189 D N -0.218 120.419 120.400 0.396 0.000 2.760 189 D HA 0.221 4.823 4.640 -0.062 0.000 0.314 189 D C -0.587 175.824 176.300 0.185 0.000 1.464 189 D CA -0.233 53.945 54.000 0.297 0.000 0.797 189 D CB 0.454 41.392 40.800 0.231 0.000 1.149 189 D HN 0.119 nan 8.370 nan 0.000 0.455 190 L N 1.783 122.958 121.223 -0.080 0.000 2.455 190 L HA 0.238 4.541 4.340 -0.062 0.000 0.272 190 L C 0.516 177.267 176.870 -0.197 0.000 1.174 190 L CA 0.540 55.181 54.840 -0.331 0.000 0.869 190 L CB 0.394 42.227 42.059 -0.378 0.000 1.130 190 L HN 0.102 nan 8.230 nan 0.000 0.474 191 K N 2.083 122.318 120.400 -0.275 0.000 2.556 191 K HA 0.452 4.734 4.320 -0.062 0.000 0.274 191 K C -2.729 173.632 176.600 -0.398 0.000 0.966 191 K CA -1.768 54.231 56.287 -0.480 0.000 0.865 191 K CB 1.546 33.878 32.500 -0.280 0.000 1.444 191 K HN -0.064 nan 8.250 nan 0.000 0.433 192 P HA -0.288 nan 4.420 nan 0.000 0.216 192 P C 1.186 178.392 177.300 -0.156 0.000 1.154 192 P CA 2.059 65.001 63.100 -0.263 0.000 0.865 192 P CB 0.068 31.646 31.700 -0.203 0.000 0.789 193 S N -2.489 113.137 115.700 -0.124 0.000 2.515 193 S HA -0.008 4.425 4.470 -0.062 0.000 0.231 193 S C 1.465 176.022 174.600 -0.071 0.000 0.987 193 S CA 0.681 58.838 58.200 -0.071 0.000 0.936 193 S CB -0.852 62.327 63.200 -0.035 0.000 0.766 193 S HN 0.072 nan 8.310 nan 0.000 0.528 194 N N 0.824 119.468 118.700 -0.093 0.000 2.230 194 N HA 0.417 5.120 4.740 -0.062 0.000 0.202 194 N C -0.607 174.838 175.510 -0.109 0.000 1.119 194 N CA 0.083 53.087 53.050 -0.077 0.000 0.851 194 N CB 0.437 38.896 38.487 -0.047 0.000 0.990 194 N HN 0.492 nan 8.380 nan 0.000 0.497 195 I N 0.886 121.381 120.570 -0.126 0.000 2.465 195 I HA 0.345 4.478 4.170 -0.062 0.000 0.291 195 I C -0.386 175.667 176.117 -0.106 0.000 1.014 195 I CA -1.132 60.088 61.300 -0.135 0.000 1.093 195 I CB 2.115 40.016 38.000 -0.165 0.000 1.267 195 I HN -0.287 nan 8.210 nan 0.000 0.431 196 V N 4.573 124.429 119.914 -0.096 0.000 3.001 196 V HA 0.897 4.980 4.120 -0.062 0.000 0.314 196 V C -0.416 175.633 176.094 -0.076 0.000 1.099 196 V CA -0.717 61.538 62.300 -0.075 0.000 0.989 196 V CB 1.803 33.591 31.823 -0.059 0.000 1.040 196 V HN 0.576 nan 8.190 nan 0.000 0.434 197 V N -0.529 119.349 119.914 -0.059 0.000 3.160 197 V HA 0.751 4.833 4.120 -0.062 0.000 0.310 197 V C -0.636 175.439 176.094 -0.032 0.000 1.181 197 V CA -0.880 61.387 62.300 -0.055 0.000 1.047 197 V CB 2.048 33.837 31.823 -0.057 0.000 1.068 197 V HN 1.056 nan 8.190 nan 0.000 0.441 198 K N 0.321 120.708 120.400 -0.022 0.000 2.280 198 K HA 0.573 4.856 4.320 -0.062 0.000 0.234 198 K C 1.103 177.705 176.600 0.003 0.000 1.028 198 K CA -0.339 55.944 56.287 -0.007 0.000 0.882 198 K CB 1.947 34.446 32.500 -0.001 0.000 1.194 198 K HN 0.746 nan 8.250 nan 0.000 0.458 199 S N 1.506 117.211 115.700 0.007 0.000 2.370 199 S HA -0.161 4.272 4.470 -0.062 0.000 0.226 199 S C 1.023 175.635 174.600 0.019 0.000 1.033 199 S CA 1.897 60.104 58.200 0.011 0.000 1.011 199 S CB -0.312 62.894 63.200 0.009 0.000 0.852 199 S HN 0.741 nan 8.310 nan 0.000 0.457 200 D N 0.214 120.629 120.400 0.024 0.000 2.348 200 D HA 0.017 4.620 4.640 -0.062 0.000 0.248 200 D C 0.522 176.861 176.300 0.065 0.000 1.142 200 D CA 0.022 54.043 54.000 0.034 0.000 0.904 200 D CB -1.187 39.632 40.800 0.033 0.000 0.901 200 D HN 0.300 nan 8.370 nan 0.000 0.523 201 C N 0.161 119.497 119.300 0.059 0.000 4.326 201 C HA -0.184 4.239 4.460 -0.062 0.000 0.284 201 C C 0.832 175.868 174.990 0.077 0.000 1.419 201 C CA 0.980 60.049 59.018 0.085 0.000 1.920 201 C CB -2.929 24.902 27.740 0.153 0.000 1.306 201 C HN 0.711 nan 8.230 nan 0.000 0.786 202 T N -0.910 113.670 114.554 0.043 0.000 2.899 202 T HA 0.527 4.840 4.350 -0.062 0.000 0.295 202 T C -0.447 174.195 174.700 -0.097 0.000 1.033 202 T CA -0.423 61.663 62.100 -0.024 0.000 1.084 202 T CB 2.051 70.919 68.868 0.000 0.000 0.979 202 T HN 0.706 nan 8.240 nan 0.000 0.532 203 L N 1.039 122.161 121.223 -0.168 0.000 2.401 203 L HA 0.710 5.013 4.340 -0.062 0.000 0.266 203 L C -1.003 175.780 176.870 -0.146 0.000 0.991 203 L CA -0.842 53.899 54.840 -0.165 0.000 0.818 203 L CB 1.797 43.721 42.059 -0.225 0.000 1.321 203 L HN 0.766 nan 8.230 nan 0.000 0.413 204 K N 5.090 125.415 120.400 -0.125 0.000 2.502 204 K HA 0.532 4.815 4.320 -0.062 0.000 0.257 204 K C -1.405 175.115 176.600 -0.134 0.000 0.938 204 K CA -0.765 55.452 56.287 -0.117 0.000 0.819 204 K CB 2.832 35.280 32.500 -0.088 0.000 1.333 204 K HN 0.471 nan 8.250 nan 0.000 0.434 205 I N 2.981 123.459 120.570 -0.154 0.000 2.440 205 I HA 0.103 4.235 4.170 -0.062 0.000 0.294 205 I C 1.301 177.310 176.117 -0.180 0.000 0.995 205 I CA -0.333 60.860 61.300 -0.178 0.000 1.306 205 I CB 0.933 38.809 38.000 -0.208 0.000 1.407 205 I HN 0.494 nan 8.210 nan 0.000 0.501 206 L N 3.236 124.371 121.223 -0.147 0.000 2.145 206 L HA 0.038 4.341 4.340 -0.062 0.000 0.201 206 L C 0.699 177.459 176.870 -0.183 0.000 1.075 206 L CA 0.732 55.494 54.840 -0.130 0.000 0.773 206 L CB -0.188 41.828 42.059 -0.072 0.000 0.936 206 L HN 0.726 nan 8.230 nan 0.000 0.451 207 D N -1.876 118.439 120.400 -0.141 0.000 2.654 207 D HA 0.138 4.741 4.640 -0.062 0.000 0.255 207 D C -0.287 175.802 176.300 -0.351 0.000 1.101 207 D CA -0.545 53.359 54.000 -0.160 0.000 1.116 207 D CB 1.365 42.165 40.800 0.000 0.000 1.348 207 D HN -0.090 nan 8.370 nan 0.000 0.609 208 F N -0.356 119.503 119.950 -0.152 0.000 2.647 208 F HA 0.451 4.941 4.527 -0.062 0.000 0.300 208 F C 1.589 177.001 175.800 -0.646 0.000 1.106 208 F CA 0.349 58.187 58.000 -0.271 0.000 1.313 208 F CB 0.367 39.302 39.000 -0.108 0.000 1.007 208 F HN 0.774 nan 8.300 nan 0.000 0.536 209 G N 0.631 108.898 108.800 -0.889 0.000 2.645 209 G HA2 -0.221 3.701 3.960 -0.062 0.000 0.239 209 G HA3 -0.221 3.701 3.960 -0.062 0.000 0.239 209 G C -0.293 174.486 174.900 -0.202 0.000 1.331 209 G CA -0.807 43.868 45.100 -0.708 0.000 0.890 209 G HN 0.011 nan 8.290 nan 0.000 0.572 210 L N 0.359 121.521 121.223 -0.101 0.000 2.470 210 L HA 0.666 4.969 4.340 -0.062 0.000 0.243 210 L C 1.699 178.564 176.870 -0.008 0.000 1.227 210 L CA 0.557 55.376 54.840 -0.035 0.000 0.824 210 L CB -0.685 41.365 42.059 -0.014 0.000 1.175 210 L HN 1.518 nan 8.230 nan 0.000 0.503 218 F N 4.202 124.151 119.950 -0.002 0.000 2.389 218 F HA 0.788 5.278 4.527 -0.062 0.000 0.337 218 F C -0.392 175.408 175.800 0.001 0.000 1.112 218 F CA -0.010 57.988 58.000 -0.003 0.000 1.192 218 F CB 0.484 39.484 39.000 -0.000 0.000 1.185 218 F HN 0.031 nan 8.300 nan 0.000 0.552 219 M N 6.352 125.284 119.600 -1.112 0.000 2.413 219 M HA 0.233 4.676 4.480 -0.062 0.000 0.287 219 M C -0.341 175.377 176.300 -0.969 0.000 1.186 219 M CA -0.594 54.178 55.300 -0.879 0.000 0.927 219 M CB 2.598 34.990 32.600 -0.347 0.000 1.715 219 M HN 0.545 nan 8.290 nan 0.000 0.478 220 M N 0.796 120.025 119.600 -0.618 0.000 2.568 220 M HA 0.097 4.540 4.480 -0.062 0.000 0.226 220 M C 0.656 176.829 176.300 -0.211 0.000 1.148 220 M CA 0.270 55.371 55.300 -0.332 0.000 1.007 220 M CB -1.083 31.415 32.600 -0.171 0.000 1.651 220 M HN 0.754 nan 8.290 nan 0.000 0.488 221 T N -1.085 113.344 114.554 -0.208 0.000 2.940 221 T HA 0.148 4.460 4.350 -0.062 0.000 0.309 221 T C -1.558 173.044 174.700 -0.163 0.000 1.056 221 T CA -0.962 61.049 62.100 -0.149 0.000 1.137 221 T CB 0.690 69.506 68.868 -0.087 0.000 0.976 221 T HN 0.091 nan 8.240 nan 0.000 0.547 222 P HA 0.055 nan 4.420 nan 0.000 0.217 222 P C -0.386 176.733 177.300 -0.301 0.000 1.151 222 P CA 0.833 63.722 63.100 -0.352 0.000 0.828 222 P CB 0.013 31.351 31.700 -0.604 0.000 0.788 223 Y N -0.840 119.442 120.300 -0.030 0.000 2.361 223 Y HA 0.337 4.850 4.550 -0.062 0.000 0.332 223 Y C 0.941 176.818 175.900 -0.039 0.000 1.101 223 Y CA -2.103 55.981 58.100 -0.026 0.000 1.137 223 Y CB 0.349 38.798 38.460 -0.018 0.000 1.207 223 Y HN -0.271 nan 8.280 nan 0.000 0.463 224 V N 0.639 120.639 119.914 0.144 0.000 3.403 224 V HA 0.751 4.834 4.120 -0.062 0.000 0.305 224 V C -0.445 175.657 176.094 0.014 0.000 1.060 224 V CA -0.868 61.456 62.300 0.040 0.000 1.053 224 V CB 1.305 33.135 31.823 0.011 0.000 1.198 224 V HN 0.446 nan 8.190 nan 0.000 0.447 225 V N 1.500 121.394 119.914 -0.032 0.000 2.513 225 V HA 0.494 4.577 4.120 -0.062 0.000 0.299 225 V C 0.494 176.529 176.094 -0.098 0.000 1.035 225 V CA 0.074 62.348 62.300 -0.044 0.000 0.889 225 V CB 1.609 33.410 31.823 -0.036 0.000 0.988 225 V HN 1.211 nan 8.190 nan 0.000 0.440 226 T N 1.968 116.461 114.554 -0.102 0.000 2.884 226 T HA 0.455 4.767 4.350 -0.062 0.000 0.298 226 T C 0.366 174.956 174.700 -0.183 0.000 0.998 226 T CA -0.600 61.347 62.100 -0.255 0.000 1.124 226 T CB 0.737 69.532 68.868 -0.121 0.000 0.931 226 T HN 0.790 nan 8.240 nan 0.000 0.531 227 R N 0.302 120.590 120.500 -0.353 0.000 2.590 227 R HA 0.301 4.603 4.340 -0.062 0.000 0.410 227 R C 0.194 176.536 176.300 0.069 0.000 1.010 227 R CA -0.463 55.624 56.100 -0.021 0.000 1.155 227 R CB -0.906 29.452 30.300 0.095 0.000 1.455 227 R HN 0.601 nan 8.270 nan 0.000 0.567 228 Y N -0.091 120.256 120.300 0.078 0.000 2.403 228 Y HA -0.073 4.440 4.550 -0.062 0.000 0.291 228 Y C 0.582 176.366 175.900 -0.193 0.000 1.143 228 Y CA 0.460 58.480 58.100 -0.133 0.000 1.257 228 Y CB -0.386 37.809 38.460 -0.442 0.000 0.984 228 Y HN 0.131 nan 8.280 nan 0.000 0.550 229 Y N -0.650 119.890 120.300 0.400 0.000 2.555 229 Y HA 0.271 4.783 4.550 -0.063 0.000 0.259 229 Y C 0.587 176.746 175.900 0.432 0.000 1.179 229 Y CA -1.035 57.304 58.100 0.398 0.000 1.230 229 Y CB 0.065 38.668 38.460 0.239 0.000 1.146 229 Y HN -0.264 nan 8.280 nan 0.000 0.526 230 R N 1.592 122.358 120.500 0.443 0.000 2.389 230 R HA 0.448 4.751 4.340 -0.062 0.000 0.295 230 R C 0.386 176.780 176.300 0.156 0.000 1.075 230 R CA -0.229 56.041 56.100 0.283 0.000 1.005 230 R CB 0.637 31.052 30.300 0.192 0.000 0.987 230 R HN 0.249 nan 8.270 nan 0.000 0.452 231 A N 5.385 128.217 122.820 0.021 0.000 2.406 231 A HA 0.246 4.529 4.320 -0.062 0.000 0.243 231 A C -1.319 175.969 177.584 -0.495 0.000 1.082 231 A CA -1.069 50.692 52.037 -0.460 0.000 0.786 231 A CB 0.028 18.969 19.000 -0.097 0.000 1.029 231 A HN 0.420 nan 8.150 nan 0.000 0.495 232 P HA -0.227 nan 4.420 nan 0.000 0.215 232 P C 1.339 178.551 177.300 -0.147 0.000 1.157 232 P CA 1.809 64.714 63.100 -0.325 0.000 0.874 232 P CB 0.054 31.588 31.700 -0.275 0.000 0.790 233 E N -0.321 119.840 120.200 -0.065 0.000 2.209 233 E HA -0.118 4.195 4.350 -0.062 0.000 0.196 233 E C 1.851 178.419 176.600 -0.053 0.000 0.993 233 E CA 1.332 57.727 56.400 -0.008 0.000 0.819 233 E CB -1.414 28.334 29.700 0.079 0.000 0.745 233 E HN 0.131 nan 8.360 nan 0.000 0.477 234 V N 1.606 121.463 119.914 -0.095 0.000 2.488 234 V HA -0.143 3.940 4.120 -0.062 0.000 0.246 234 V C 2.545 178.510 176.094 -0.215 0.000 1.046 234 V CA 1.162 63.398 62.300 -0.107 0.000 1.053 234 V CB -0.403 31.359 31.823 -0.101 0.000 0.679 234 V HN 0.164 nan 8.190 nan 0.000 0.458 235 I N -0.255 120.111 120.570 -0.340 0.000 2.493 235 I HA -0.164 3.969 4.170 -0.062 0.000 0.254 235 I C 1.630 177.481 176.117 -0.444 0.000 1.160 235 I CA 1.517 62.444 61.300 -0.622 0.000 1.445 235 I CB 0.031 37.694 38.000 -0.562 0.000 1.086 235 I HN 0.269 nan 8.210 nan 0.000 0.433 236 L N 0.143 121.183 121.223 -0.304 0.000 2.769 236 L HA 0.329 4.632 4.340 -0.062 0.000 0.240 236 L C 1.115 177.883 176.870 -0.170 0.000 1.163 236 L CA -0.161 54.523 54.840 -0.261 0.000 0.962 236 L CB -0.145 41.727 42.059 -0.311 0.000 1.258 236 L HN 0.282 nan 8.230 nan 0.000 0.513 237 G N 2.601 111.326 108.800 -0.125 0.000 2.395 237 G HA2 -0.305 3.618 3.960 -0.062 0.000 0.292 237 G HA3 -0.305 3.618 3.960 -0.062 0.000 0.292 237 G C 0.531 175.393 174.900 -0.062 0.000 0.953 237 G CA 0.924 45.989 45.100 -0.059 0.000 1.207 237 G HN 0.642 nan 8.290 nan 0.000 0.503 238 M N -0.523 119.037 119.600 -0.067 0.000 2.778 238 M HA 0.560 5.003 4.480 -0.062 0.000 0.359 238 M C 0.810 177.076 176.300 -0.057 0.000 1.216 238 M CA -0.002 55.240 55.300 -0.096 0.000 0.935 238 M CB 0.255 32.745 32.600 -0.184 0.000 1.330 238 M HN 1.653 nan 8.290 nan 0.000 0.516 239 G N 1.698 110.492 108.800 -0.009 0.000 2.750 239 G HA2 -0.192 3.731 3.960 -0.062 0.000 0.686 239 G HA3 -0.192 3.731 3.960 -0.062 0.000 0.686 239 G C -1.127 173.798 174.900 0.041 0.000 1.395 239 G CA -0.185 44.886 45.100 -0.048 0.000 0.918 239 G HN 0.923 nan 8.290 nan 0.000 0.594 240 Y N -0.917 119.377 120.300 -0.010 0.000 2.818 240 Y HA 0.924 5.436 4.550 -0.063 0.000 0.322 240 Y C 0.029 175.932 175.900 0.006 0.000 1.323 240 Y CA -0.589 57.516 58.100 0.008 0.000 1.090 240 Y CB 1.253 39.724 38.460 0.019 0.000 1.328 240 Y HN 1.054 nan 8.280 nan 0.000 0.482 241 K N -1.322 119.241 120.400 0.272 0.000 2.373 241 K HA 0.346 4.628 4.320 -0.062 0.000 0.274 241 K C -0.106 176.582 176.600 0.146 0.000 1.024 241 K CA -0.523 55.837 56.287 0.122 0.000 0.867 241 K CB 1.080 33.603 32.500 0.039 0.000 1.524 241 K HN 0.541 nan 8.250 nan 0.000 0.406 242 E N 1.462 121.643 120.200 -0.031 0.000 2.086 242 E HA -0.250 4.062 4.350 -0.062 0.000 0.200 242 E C 1.271 177.889 176.600 0.031 0.000 1.012 242 E CA 2.084 58.327 56.400 -0.262 0.000 0.812 242 E CB -0.739 28.782 29.700 -0.298 0.000 0.743 242 E HN 0.778 nan 8.360 nan 0.000 0.453 243 N N 1.915 120.686 118.700 0.119 0.000 2.626 243 N HA -0.092 4.611 4.740 -0.062 0.000 0.193 243 N C 1.503 177.148 175.510 0.224 0.000 1.213 243 N CA 0.449 53.614 53.050 0.191 0.000 0.914 243 N CB -0.149 38.436 38.487 0.163 0.000 0.994 243 N HN 0.084 nan 8.380 nan 0.000 0.447 244 V N 0.383 120.429 119.914 0.219 0.000 2.667 244 V HA -0.137 3.946 4.120 -0.062 0.000 0.252 244 V C 1.189 177.431 176.094 0.246 0.000 1.065 244 V CA 1.702 64.131 62.300 0.216 0.000 1.083 244 V CB -0.340 31.572 31.823 0.150 0.000 0.692 244 V HN 0.140 nan 8.190 nan 0.000 0.468 245 D N -0.101 120.452 120.400 0.255 0.000 2.234 245 D HA -0.023 4.580 4.640 -0.062 0.000 0.205 245 D C 2.092 178.510 176.300 0.197 0.000 0.962 245 D CA 0.740 54.871 54.000 0.219 0.000 0.855 245 D CB 0.010 40.931 40.800 0.202 0.000 0.951 245 D HN 0.361 nan 8.370 nan 0.000 0.500 246 I N 0.697 121.398 120.570 0.219 0.000 2.335 246 I HA -0.233 3.900 4.170 -0.062 0.000 0.251 246 I C 2.256 178.493 176.117 0.199 0.000 1.129 246 I CA 0.796 62.201 61.300 0.175 0.000 1.402 246 I CB -0.780 37.329 38.000 0.181 0.000 1.069 246 I HN 0.301 nan 8.210 nan 0.000 0.424 247 W N 1.648 123.023 121.300 0.126 0.000 2.388 247 W HA -0.176 4.447 4.660 -0.061 0.000 0.294 247 W C 2.418 179.047 176.519 0.183 0.000 1.212 247 W CA 1.439 58.878 57.345 0.156 0.000 1.271 247 W CB -0.166 29.389 29.460 0.158 0.000 1.126 247 W HN 0.074 nan 8.180 nan 0.000 0.535 248 S N 0.811 116.702 115.700 0.319 0.000 2.355 248 S HA -0.173 4.260 4.470 -0.062 0.000 0.222 248 S C 1.874 176.521 174.600 0.080 0.000 1.031 248 S CA 1.587 59.938 58.200 0.252 0.000 0.993 248 S CB -0.770 62.562 63.200 0.219 0.000 0.859 248 S HN 0.085 nan 8.310 nan 0.000 0.453 249 V N 1.791 121.719 119.914 0.025 0.000 2.380 249 V HA -0.188 3.895 4.120 -0.062 0.000 0.251 249 V C 2.520 178.576 176.094 -0.063 0.000 1.063 249 V CA 1.962 64.242 62.300 -0.034 0.000 1.055 249 V CB -1.396 30.407 31.823 -0.032 0.000 0.657 249 V HN 0.608 nan 8.190 nan 0.000 0.455 250 G N -1.804 106.935 108.800 -0.101 0.000 2.421 250 G HA2 -0.217 3.706 3.960 -0.062 0.000 0.217 250 G HA3 -0.217 3.706 3.960 -0.062 0.000 0.217 250 G C 1.676 176.467 174.900 -0.181 0.000 1.143 250 G CA 1.094 46.091 45.100 -0.171 0.000 0.784 250 G HN 0.541 nan 8.290 nan 0.000 0.541 251 C N 0.253 119.457 119.300 -0.160 0.000 2.457 251 C HA 0.141 4.564 4.460 -0.062 0.000 0.278 251 C C 2.811 177.848 174.990 0.078 0.000 1.309 251 C CA 0.241 59.232 59.018 -0.046 0.000 1.735 251 C CB -0.811 27.027 27.740 0.164 0.000 1.992 251 C HN 0.469 nan 8.230 nan 0.000 0.493 252 I N 0.423 121.044 120.570 0.085 0.000 2.202 252 I HA -0.249 3.884 4.170 -0.062 0.000 0.242 252 I C 2.649 178.737 176.117 -0.048 0.000 1.091 252 I CA 1.567 62.879 61.300 0.020 0.000 1.368 252 I CB -0.494 37.455 38.000 -0.085 0.000 1.058 252 I HN 0.343 nan 8.210 nan 0.000 0.410 253 M N 0.915 120.465 119.600 -0.083 0.000 2.108 253 M HA -0.164 4.279 4.480 -0.062 0.000 0.261 253 M C 2.189 178.377 176.300 -0.187 0.000 1.066 253 M CA 2.329 57.559 55.300 -0.118 0.000 1.107 253 M CB -0.489 32.031 32.600 -0.133 0.000 1.356 253 M HN 0.283 nan 8.290 nan 0.000 0.406 254 G N -0.324 108.353 108.800 -0.204 0.000 2.418 254 G HA2 -0.262 3.661 3.960 -0.062 0.000 0.217 254 G HA3 -0.262 3.661 3.960 -0.062 0.000 0.217 254 G C 1.318 176.152 174.900 -0.111 0.000 1.158 254 G CA 1.039 46.004 45.100 -0.225 0.000 0.771 254 G HN 0.651 nan 8.290 nan 0.000 0.545 255 E N -0.292 119.858 120.200 -0.084 0.000 2.150 255 E HA -0.055 4.258 4.350 -0.062 0.000 0.193 255 E C 2.542 179.055 176.600 -0.144 0.000 0.985 255 E CA 0.559 56.917 56.400 -0.070 0.000 0.814 255 E CB -0.143 29.574 29.700 0.029 0.000 0.752 255 E HN 0.461 nan 8.360 nan 0.000 0.466 256 M N -0.234 119.271 119.600 -0.160 0.000 2.213 256 M HA -0.147 4.295 4.480 -0.062 0.000 0.263 256 M C 2.134 178.142 176.300 -0.486 0.000 1.062 256 M CA 0.917 56.092 55.300 -0.209 0.000 1.105 256 M CB 0.093 32.623 32.600 -0.115 0.000 1.385 256 M HN 0.066 nan 8.290 nan 0.000 0.417 257 V N -0.231 119.415 119.914 -0.446 0.000 2.283 257 V HA -0.165 3.918 4.120 -0.062 0.000 0.239 257 V C 2.249 177.977 176.094 -0.610 0.000 1.035 257 V CA 1.601 63.554 62.300 -0.577 0.000 1.018 257 V CB -0.644 30.848 31.823 -0.552 0.000 0.658 257 V HN 0.414 nan 8.190 nan 0.000 0.459 258 R N -1.421 118.906 120.500 -0.290 0.000 2.237 258 R HA -0.134 4.169 4.340 -0.062 0.000 0.219 258 R C 0.859 177.101 176.300 -0.096 0.000 1.080 258 R CA 0.664 56.684 56.100 -0.133 0.000 0.995 258 R CB -0.154 30.137 30.300 -0.015 0.000 0.875 258 R HN 0.673 nan 8.270 nan 0.000 0.462 259 H N -1.939 117.094 119.070 -0.061 0.000 3.047 259 H HA -0.191 4.328 4.556 -0.061 0.000 0.263 259 H C -0.658 174.638 175.328 -0.053 0.000 1.168 259 H CA 1.544 57.559 56.048 -0.055 0.000 1.152 259 H CB -1.166 28.561 29.762 -0.059 0.000 1.278 259 H HN 0.093 nan 8.280 nan 0.000 0.339 260 K N 0.164 120.564 120.400 -0.000 0.000 2.542 260 K HA 0.426 4.709 4.320 -0.062 0.000 0.259 260 K C -0.454 176.087 176.600 -0.098 0.000 0.932 260 K CA -0.713 55.549 56.287 -0.040 0.000 0.820 260 K CB 1.322 33.788 32.500 -0.055 0.000 1.345 260 K HN 0.115 nan 8.250 nan 0.000 0.432 261 I N 5.954 126.447 120.570 -0.127 0.000 2.943 261 I HA -0.183 3.949 4.170 -0.062 0.000 0.296 261 I C 0.972 176.903 176.117 -0.310 0.000 1.220 261 I CA -0.078 61.090 61.300 -0.219 0.000 1.409 261 I CB 0.130 37.918 38.000 -0.352 0.000 1.374 261 I HN 0.558 nan 8.210 nan 0.000 0.545 262 L N 7.831 128.801 121.223 -0.421 0.000 1.994 262 L HA -0.121 4.182 4.340 -0.062 0.000 0.208 262 L C 0.691 177.127 176.870 -0.723 0.000 1.071 262 L CA 1.965 56.370 54.840 -0.726 0.000 0.745 262 L CB -0.479 40.854 42.059 -1.210 0.000 0.892 262 L HN 0.442 nan 8.230 nan 0.000 0.431 263 F N 0.303 120.189 119.950 -0.107 0.000 2.449 263 F HA 0.398 4.887 4.527 -0.063 0.000 0.329 263 F C -1.989 173.771 175.800 -0.067 0.000 1.245 263 F CA -3.230 54.746 58.000 -0.040 0.000 1.193 263 F CB -0.573 38.485 39.000 0.097 0.000 1.425 263 F HN -0.034 nan 8.300 nan 0.000 0.544 264 P HA 0.548 nan 4.420 nan 0.000 0.286 264 P C 0.069 177.432 177.300 0.105 0.000 1.293 264 P CA -0.065 62.872 63.100 -0.271 0.000 0.770 264 P CB 1.659 33.173 31.700 -0.310 0.000 1.206 265 G N -1.083 107.833 108.800 0.193 0.000 2.318 265 G HA2 0.026 3.949 3.960 -0.062 0.000 0.302 265 G HA3 0.026 3.949 3.960 -0.062 0.000 0.302 265 G C 0.301 175.350 174.900 0.248 0.000 1.633 265 G CA -0.683 44.551 45.100 0.224 0.000 0.965 265 G HN 0.354 nan 8.290 nan 0.000 0.698 266 R N -0.331 120.261 120.500 0.153 0.000 2.073 266 R HA 0.138 4.441 4.340 -0.062 0.000 0.229 266 R C 0.600 176.932 176.300 0.054 0.000 1.120 266 R CA 1.553 57.715 56.100 0.104 0.000 0.967 266 R CB 0.135 30.479 30.300 0.074 0.000 0.862 266 R HN 0.568 nan 8.270 nan 0.000 0.436 267 D N -3.050 117.389 120.400 0.064 0.000 2.636 267 D HA 0.104 4.707 4.640 -0.062 0.000 0.275 267 D C 0.027 176.394 176.300 0.112 0.000 1.130 267 D CA -0.714 53.283 54.000 -0.005 0.000 1.031 267 D CB 0.614 41.416 40.800 0.002 0.000 1.451 267 D HN -0.211 nan 8.370 nan 0.000 0.505 268 Y N 0.387 120.735 120.300 0.081 0.000 2.483 268 Y HA -0.031 4.482 4.550 -0.062 0.000 0.291 268 Y C 1.887 177.890 175.900 0.172 0.000 1.143 268 Y CA 0.384 58.550 58.100 0.110 0.000 1.289 268 Y CB -0.314 38.177 38.460 0.053 0.000 0.983 268 Y HN 0.334 nan 8.280 nan 0.000 0.556 269 I N 0.048 120.790 120.570 0.287 0.000 2.163 269 I HA -0.256 3.877 4.170 -0.062 0.000 0.240 269 I C 1.664 177.975 176.117 0.322 0.000 1.081 269 I CA 1.554 63.032 61.300 0.295 0.000 1.353 269 I CB -1.232 36.875 38.000 0.179 0.000 1.054 269 I HN 0.161 nan 8.210 nan 0.000 0.407 270 D N 0.558 121.103 120.400 0.242 0.000 2.104 270 D HA -0.211 4.392 4.640 -0.062 0.000 0.194 270 D C 2.213 178.655 176.300 0.238 0.000 0.994 270 D CA 0.961 55.087 54.000 0.210 0.000 0.830 270 D CB -0.339 40.561 40.800 0.167 0.000 0.959 270 D HN 0.347 nan 8.370 nan 0.000 0.452 271 Q N -0.663 119.314 119.800 0.296 0.000 2.096 271 Q HA -0.176 4.127 4.340 -0.062 0.000 0.204 271 Q C 1.961 178.121 176.000 0.267 0.000 0.982 271 Q CA 1.063 57.055 55.803 0.315 0.000 0.850 271 Q CB -0.274 28.710 28.738 0.409 0.000 0.901 271 Q HN 0.564 nan 8.270 nan 0.000 0.422 272 W N 1.356 122.727 121.300 0.118 0.000 2.363 272 W HA -0.202 4.421 4.660 -0.062 0.000 0.296 272 W C 1.331 177.874 176.519 0.040 0.000 1.212 272 W CA 1.036 58.410 57.345 0.048 0.000 1.260 272 W CB -0.085 29.443 29.460 0.114 0.000 1.131 272 W HN 0.228 nan 8.180 nan 0.000 0.530 273 N N 0.809 119.566 118.700 0.095 0.000 2.084 273 N HA -0.175 4.528 4.740 -0.062 0.000 0.190 273 N C 1.554 177.007 175.510 -0.095 0.000 1.030 273 N CA 1.433 54.478 53.050 -0.008 0.000 0.849 273 N CB -0.731 37.833 38.487 0.129 0.000 1.012 273 N HN 0.044 nan 8.380 nan 0.000 0.423 274 K N 0.983 121.378 120.400 -0.008 0.000 2.281 274 K HA -0.020 4.263 4.320 -0.062 0.000 0.203 274 K C 1.995 178.573 176.600 -0.037 0.000 1.046 274 K CA 0.338 56.642 56.287 0.028 0.000 0.938 274 K CB -0.462 32.136 32.500 0.163 0.000 0.737 274 K HN 0.094 nan 8.250 nan 0.000 0.458 275 V N 1.864 121.586 119.914 -0.321 0.000 2.407 275 V HA -0.152 3.931 4.120 -0.062 0.000 0.245 275 V C 2.225 178.008 176.094 -0.519 0.000 1.041 275 V CA 1.421 63.334 62.300 -0.645 0.000 1.040 275 V CB -0.435 30.888 31.823 -0.833 0.000 0.671 275 V HN 0.295 nan 8.190 nan 0.000 0.455 276 I N -2.011 118.194 120.570 -0.609 0.000 2.716 276 I HA -0.003 4.129 4.170 -0.062 0.000 0.259 276 I C 2.112 178.030 176.117 -0.332 0.000 1.172 276 I CA 1.297 62.332 61.300 -0.441 0.000 1.478 276 I CB -0.553 37.189 38.000 -0.430 0.000 1.104 276 I HN 0.222 nan 8.210 nan 0.000 0.439 277 E N 1.002 120.948 120.200 -0.424 0.000 2.333 277 E HA -0.193 4.119 4.350 -0.062 0.000 0.198 277 E C 1.898 178.180 176.600 -0.530 0.000 1.007 277 E CA 1.208 57.154 56.400 -0.756 0.000 0.845 277 E CB 0.110 29.530 29.700 -0.467 0.000 0.766 277 E HN 0.714 nan 8.360 nan 0.000 0.507 278 Q N -1.043 118.567 119.800 -0.316 0.000 2.511 278 Q HA 0.143 4.445 4.340 -0.062 0.000 0.236 278 Q C 1.981 177.831 176.000 -0.250 0.000 0.893 278 Q CA 0.147 55.797 55.803 -0.254 0.000 0.947 278 Q CB 0.494 29.147 28.738 -0.140 0.000 1.110 278 Q HN 0.200 nan 8.270 nan 0.000 0.591 279 L N 0.001 121.107 121.223 -0.194 0.000 2.416 279 L HA 0.297 4.599 4.340 -0.062 0.000 0.216 279 L C 0.763 177.555 176.870 -0.130 0.000 1.098 279 L CA 0.410 55.154 54.840 -0.159 0.000 0.840 279 L CB -0.025 42.001 42.059 -0.055 0.000 0.981 279 L HN 0.292 nan 8.230 nan 0.000 0.462 280 G N 0.430 109.137 108.800 -0.154 0.000 2.712 280 G HA2 -0.200 3.723 3.960 -0.062 0.000 0.686 280 G HA3 -0.200 3.723 3.960 -0.062 0.000 0.686 280 G C -0.200 174.654 174.900 -0.077 0.000 1.321 280 G CA -0.709 44.351 45.100 -0.066 0.000 0.813 280 G HN -0.040 nan 8.290 nan 0.000 0.599 281 T N 4.330 118.881 114.554 -0.005 0.000 2.905 281 T HA 0.377 4.690 4.350 -0.062 0.000 0.299 281 T C -0.685 174.011 174.700 -0.006 0.000 1.024 281 T CA 0.698 62.796 62.100 -0.003 0.000 1.151 281 T CB 0.614 69.505 68.868 0.039 0.000 0.987 281 T HN 0.720 nan 8.240 nan 0.000 0.535 282 P HA 0.153 nan 4.420 nan 0.000 0.272 282 P C 0.344 177.679 177.300 0.058 0.000 1.254 282 P CA -0.620 62.448 63.100 -0.053 0.000 0.795 282 P CB 0.287 31.842 31.700 -0.241 0.000 1.022 283 C N -1.711 117.631 119.300 0.070 0.000 2.580 283 C HA 0.291 4.714 4.460 -0.062 0.000 0.371 283 C C -1.070 174.017 174.990 0.162 0.000 1.308 283 C CA -1.372 57.709 59.018 0.106 0.000 2.428 283 C CB -0.527 27.269 27.740 0.092 0.000 2.529 283 C HN 0.380 nan 8.230 nan 0.000 0.657 284 P HA -0.106 nan 4.420 nan 0.000 0.215 284 P C 1.413 178.779 177.300 0.110 0.000 1.157 284 P CA 1.769 64.931 63.100 0.102 0.000 0.868 284 P CB -0.081 31.658 31.700 0.065 0.000 0.788 285 E N -1.757 118.508 120.200 0.109 0.000 2.187 285 E HA -0.233 4.080 4.350 -0.062 0.000 0.199 285 E C 1.731 178.407 176.600 0.126 0.000 1.004 285 E CA 0.937 57.395 56.400 0.097 0.000 0.813 285 E CB -0.668 29.090 29.700 0.096 0.000 0.736 285 E HN 0.272 nan 8.360 nan 0.000 0.468 286 F N 0.720 120.689 119.950 0.031 0.000 2.234 286 F HA -0.123 4.367 4.527 -0.061 0.000 0.296 286 F C 2.000 177.810 175.800 0.016 0.000 1.089 286 F CA 0.968 58.987 58.000 0.031 0.000 1.343 286 F CB 0.083 39.116 39.000 0.055 0.000 1.040 286 F HN -0.069 nan 8.300 nan 0.000 0.498 287 M N 0.304 119.963 119.600 0.098 0.000 2.117 287 M HA -0.178 4.265 4.480 -0.062 0.000 0.262 287 M C 1.919 178.163 176.300 -0.094 0.000 1.065 287 M CA 1.432 56.726 55.300 -0.010 0.000 1.114 287 M CB -1.462 31.180 32.600 0.071 0.000 1.361 287 M HN 0.091 nan 8.290 nan 0.000 0.408 288 K N 0.791 121.158 120.400 -0.055 0.000 2.632 288 K HA -0.064 4.219 4.320 -0.062 0.000 0.196 288 K C 0.582 177.123 176.600 -0.098 0.000 1.023 288 K CA 0.429 56.680 56.287 -0.060 0.000 1.098 288 K CB 0.236 32.722 32.500 -0.024 0.000 0.862 288 K HN 0.021 nan 8.250 nan 0.000 0.504 289 K N 0.401 120.694 120.400 -0.178 0.000 2.469 289 K HA 0.214 4.497 4.320 -0.062 0.000 0.204 289 K C -0.566 175.881 176.600 -0.256 0.000 1.047 289 K CA -0.043 56.121 56.287 -0.204 0.000 1.072 289 K CB 0.732 33.093 32.500 -0.232 0.000 0.863 289 K HN 0.087 nan 8.250 nan 0.000 0.530 290 L N 1.482 122.558 121.223 -0.245 0.000 2.329 290 L HA 0.316 4.619 4.340 -0.062 0.000 0.279 290 L C 0.510 177.297 176.870 -0.139 0.000 1.014 290 L CA -0.851 53.853 54.840 -0.227 0.000 0.814 290 L CB 1.605 43.507 42.059 -0.262 0.000 1.257 290 L HN -0.124 nan 8.230 nan 0.000 0.424 291 Q N 4.174 123.904 119.800 -0.117 0.000 2.349 291 Q HA 0.006 4.308 4.340 -0.062 0.000 0.287 291 Q C -1.475 174.484 176.000 -0.067 0.000 1.044 291 Q CA -1.031 54.724 55.803 -0.081 0.000 0.918 291 Q CB 1.015 29.711 28.738 -0.070 0.000 1.242 291 Q HN 0.355 nan 8.270 nan 0.000 0.405 292 P HA -0.206 nan 4.420 nan 0.000 0.216 292 P C 1.043 178.330 177.300 -0.023 0.000 1.150 292 P CA 2.088 65.167 63.100 -0.034 0.000 0.843 292 P CB -0.112 31.572 31.700 -0.027 0.000 0.787 293 T N -3.028 111.511 114.554 -0.026 0.000 2.897 293 T HA -0.073 4.240 4.350 -0.062 0.000 0.271 293 T C 1.786 176.482 174.700 -0.007 0.000 1.084 293 T CA 1.335 63.424 62.100 -0.017 0.000 1.123 293 T CB -1.073 67.778 68.868 -0.027 0.000 0.865 293 T HN -0.016 nan 8.240 nan 0.000 0.496 294 V N -0.031 119.870 119.914 -0.021 0.000 3.307 294 V HA 0.301 4.384 4.120 -0.062 0.000 0.244 294 V C 2.713 178.803 176.094 -0.007 0.000 1.196 294 V CA 0.150 62.447 62.300 -0.006 0.000 1.132 294 V CB -0.243 31.539 31.823 -0.069 0.000 0.875 294 V HN 0.298 nan 8.190 nan 0.000 0.468 295 R N 1.035 121.509 120.500 -0.044 0.000 2.152 295 R HA -0.194 4.109 4.340 -0.062 0.000 0.232 295 R C 2.063 178.351 176.300 -0.020 0.000 1.117 295 R CA 1.864 57.933 56.100 -0.051 0.000 0.981 295 R CB -0.175 30.090 30.300 -0.058 0.000 0.870 295 R HN 0.629 nan 8.270 nan 0.000 0.451 296 N N 0.041 118.745 118.700 0.007 0.000 2.062 296 N HA -0.253 4.450 4.740 -0.062 0.000 0.191 296 N C 1.741 177.276 175.510 0.042 0.000 1.042 296 N CA 1.693 54.757 53.050 0.023 0.000 0.845 296 N CB -0.569 37.938 38.487 0.034 0.000 1.024 296 N HN 0.241 nan 8.380 nan 0.000 0.424 297 Y N 0.656 120.935 120.300 -0.035 0.000 2.114 297 Y HA -0.161 4.352 4.550 -0.062 0.000 0.282 297 Y C 2.079 177.976 175.900 -0.005 0.000 1.165 297 Y CA 1.732 59.817 58.100 -0.025 0.000 1.148 297 Y CB -0.739 37.691 38.460 -0.051 0.000 0.972 297 Y HN 0.005 nan 8.280 nan 0.000 0.504 298 V N 0.798 120.497 119.914 -0.359 0.000 2.244 298 V HA -0.280 3.803 4.120 -0.062 0.000 0.244 298 V C 2.267 178.287 176.094 -0.122 0.000 1.042 298 V CA 2.384 64.478 62.300 -0.343 0.000 1.006 298 V CB -0.631 31.081 31.823 -0.184 0.000 0.641 298 V HN 0.408 nan 8.190 nan 0.000 0.446 299 E N -0.038 120.128 120.200 -0.056 0.000 2.265 299 E HA -0.146 4.167 4.350 -0.062 0.000 0.196 299 E C 1.269 177.848 176.600 -0.035 0.000 0.996 299 E CA 0.581 56.972 56.400 -0.016 0.000 0.832 299 E CB -0.080 29.619 29.700 -0.002 0.000 0.756 299 E HN 0.496 nan 8.360 nan 0.000 0.491 300 N N 0.857 119.522 118.700 -0.059 0.000 2.346 300 N HA 0.056 4.759 4.740 -0.062 0.000 0.225 300 N C -0.423 175.046 175.510 -0.068 0.000 1.144 300 N CA 0.121 53.144 53.050 -0.044 0.000 0.837 300 N CB 0.375 38.855 38.487 -0.012 0.000 1.069 300 N HN -0.031 nan 8.380 nan 0.000 0.487 301 R N 1.214 121.657 120.500 -0.096 0.000 2.664 301 R HA 0.367 4.670 4.340 -0.062 0.000 0.286 301 R C -2.255 173.983 176.300 -0.103 0.000 0.967 301 R CA -1.639 54.402 56.100 -0.097 0.000 0.933 301 R CB 1.130 31.366 30.300 -0.107 0.000 1.146 301 R HN -0.023 nan 8.270 nan 0.000 0.468 302 P HA -0.044 nan 4.420 nan 0.000 0.258 302 P C -0.969 176.096 177.300 -0.393 0.000 1.187 302 P CA 0.410 63.352 63.100 -0.263 0.000 0.767 302 P CB 0.418 31.930 31.700 -0.313 0.000 0.770 303 K N 2.479 122.710 120.400 -0.281 0.000 2.188 303 K HA 0.031 4.314 4.320 -0.062 0.000 0.246 303 K C 0.075 176.463 176.600 -0.354 0.000 1.026 303 K CA 0.329 56.489 56.287 -0.212 0.000 0.871 303 K CB 0.199 32.641 32.500 -0.097 0.000 1.042 303 K HN 0.436 nan 8.250 nan 0.000 0.509 304 Y N -1.768 118.504 120.300 -0.047 0.000 3.032 304 Y HA 0.166 4.679 4.550 -0.062 0.000 0.232 304 Y C 0.173 176.041 175.900 -0.053 0.000 1.099 304 Y CA 0.268 58.333 58.100 -0.058 0.000 1.328 304 Y CB -0.094 38.313 38.460 -0.089 0.000 1.432 304 Y HN 0.718 nan 8.280 nan 0.000 0.433 305 A N 1.349 124.242 122.820 0.122 0.000 2.791 305 A HA -0.066 4.217 4.320 -0.062 0.000 0.292 305 A C 1.170 178.767 177.584 0.021 0.000 1.487 305 A CA 0.782 52.849 52.037 0.050 0.000 0.760 305 A CB -2.036 16.989 19.000 0.041 0.000 1.031 305 A HN 0.903 nan 8.150 nan 0.000 0.503 306 G N -1.013 107.780 108.800 -0.012 0.000 3.076 306 G HA2 0.362 4.284 3.960 -0.062 0.000 0.248 306 G HA3 0.362 4.284 3.960 -0.062 0.000 0.248 306 G C 0.600 175.432 174.900 -0.114 0.000 1.258 306 G CA 0.030 45.064 45.100 -0.111 0.000 0.895 306 G HN 1.798 nan 8.290 nan 0.000 0.618 307 L N -0.676 120.450 121.223 -0.161 0.000 2.503 307 L HA 0.315 4.618 4.340 -0.062 0.000 0.287 307 L C 1.380 178.141 176.870 -0.181 0.000 1.252 307 L CA -0.378 54.369 54.840 -0.155 0.000 0.835 307 L CB -0.667 41.279 42.059 -0.188 0.000 1.099 307 L HN 0.702 nan 8.230 nan 0.000 0.516 308 T N -2.395 112.090 114.554 -0.116 0.000 2.771 308 T HA 0.270 4.583 4.350 -0.062 0.000 0.290 308 T C 0.830 175.438 174.700 -0.154 0.000 1.005 308 T CA -0.145 61.918 62.100 -0.062 0.000 0.944 308 T CB 0.344 69.239 68.868 0.044 0.000 1.147 308 T HN 0.428 nan 8.240 nan 0.000 0.534 309 F N 1.576 121.543 119.950 0.028 0.000 2.187 309 F HA 0.150 4.644 4.527 -0.055 0.000 0.295 309 F C -0.226 175.633 175.800 0.097 0.000 1.091 309 F CA 0.413 58.464 58.000 0.084 0.000 1.308 309 F CB -1.278 37.816 39.000 0.157 0.000 1.030 309 F HN 0.473 nan 8.300 nan 0.000 0.487 310 P HA -0.197 nan 4.420 nan 0.000 0.218 310 P C 1.116 178.468 177.300 0.086 0.000 1.148 310 P CA 1.531 64.733 63.100 0.169 0.000 0.822 310 P CB 0.028 31.797 31.700 0.115 0.000 0.784 311 K N 0.106 120.507 120.400 0.002 0.000 2.007 311 K HA 0.016 4.299 4.320 -0.062 0.000 0.206 311 K C 2.479 178.979 176.600 -0.166 0.000 1.047 311 K CA 0.860 57.104 56.287 -0.072 0.000 0.937 311 K CB -1.283 31.155 32.500 -0.102 0.000 0.718 311 K HN 0.241 nan 8.250 nan 0.000 0.438 312 L N -0.233 120.803 121.223 -0.311 0.000 2.043 312 L HA -0.145 4.158 4.340 -0.062 0.000 0.212 312 L C 0.538 176.942 176.870 -0.776 0.000 1.075 312 L CA 1.163 55.615 54.840 -0.647 0.000 0.752 312 L CB -0.181 41.288 42.059 -0.982 0.000 0.891 312 L HN 0.011 nan 8.230 nan 0.000 0.432 313 F N -0.340 119.625 119.950 0.025 0.000 2.531 313 F HA 0.351 4.842 4.527 -0.061 0.000 0.333 313 F C -2.001 173.889 175.800 0.149 0.000 1.292 313 F CA -3.063 54.982 58.000 0.075 0.000 1.184 313 F CB -0.223 38.920 39.000 0.238 0.000 1.426 313 F HN -0.165 nan 8.300 nan 0.000 0.559 314 P HA -0.013 nan 4.420 nan 0.000 0.270 314 P C 0.021 177.461 177.300 0.232 0.000 1.221 314 P CA 0.176 63.367 63.100 0.151 0.000 0.788 314 P CB 1.332 33.066 31.700 0.057 0.000 0.904 315 D N -0.595 119.930 120.400 0.208 0.000 2.310 315 D HA -0.093 4.510 4.640 -0.062 0.000 0.212 315 D C 1.857 178.267 176.300 0.184 0.000 0.965 315 D CA 1.135 55.284 54.000 0.248 0.000 0.879 315 D CB -0.431 40.465 40.800 0.160 0.000 0.921 315 D HN 0.230 nan 8.370 nan 0.000 0.510 316 S N 0.120 115.883 115.700 0.105 0.000 2.399 316 S HA -0.061 4.372 4.470 -0.062 0.000 0.231 316 S C 1.881 176.496 174.600 0.024 0.000 1.022 316 S CA 0.586 58.821 58.200 0.058 0.000 0.983 316 S CB -0.111 63.108 63.200 0.030 0.000 0.803 316 S HN 0.300 nan 8.310 nan 0.000 0.480 317 L N -0.561 120.637 121.223 -0.043 0.000 2.179 317 L HA 0.123 4.426 4.340 -0.062 0.000 0.208 317 L C -0.031 176.672 176.870 -0.278 0.000 1.096 317 L CA 0.499 55.215 54.840 -0.208 0.000 0.779 317 L CB -0.181 41.639 42.059 -0.398 0.000 0.922 317 L HN 0.187 nan 8.230 nan 0.000 0.443 318 F N 0.788 120.782 119.950 0.073 0.000 2.399 318 F HA 0.314 4.810 4.527 -0.052 0.000 0.334 318 F C -1.796 174.064 175.800 0.101 0.000 1.097 318 F CA -3.129 54.926 58.000 0.092 0.000 1.076 318 F CB 0.101 39.187 39.000 0.144 0.000 1.162 318 F HN -0.220 nan 8.300 nan 0.000 0.495 319 P HA 0.203 nan 4.420 nan 0.000 0.275 319 P C -0.880 176.573 177.300 0.254 0.000 1.276 319 P CA -0.038 63.185 63.100 0.205 0.000 0.782 319 P CB 0.916 32.693 31.700 0.127 0.000 0.851 320 A N 3.761 126.689 122.820 0.180 0.000 3.214 320 A HA 0.240 4.523 4.320 -0.062 0.000 0.304 320 A C 0.985 178.631 177.584 0.104 0.000 0.969 320 A CA -0.471 51.653 52.037 0.144 0.000 0.986 320 A CB -0.131 18.945 19.000 0.127 0.000 1.073 320 A HN 0.503 nan 8.150 nan 0.000 0.487 321 D N -0.093 120.370 120.400 0.105 0.000 2.369 321 D HA -0.005 4.598 4.640 -0.062 0.000 0.231 321 D C 1.036 177.381 176.300 0.074 0.000 0.967 321 D CA 1.195 55.242 54.000 0.078 0.000 0.905 321 D CB -0.524 40.319 40.800 0.071 0.000 1.044 321 D HN 0.417 nan 8.370 nan 0.000 0.487 322 S N -0.402 115.355 115.700 0.095 0.000 2.713 322 S HA 0.313 4.746 4.470 -0.062 0.000 0.283 322 S C 0.902 175.558 174.600 0.093 0.000 1.161 322 S CA -0.539 57.716 58.200 0.091 0.000 0.999 322 S CB 2.597 65.862 63.200 0.108 0.000 1.039 322 S HN -0.066 nan 8.310 nan 0.000 0.548 323 E N 0.051 120.299 120.200 0.080 0.000 2.152 323 E HA -0.148 4.165 4.350 -0.062 0.000 0.192 323 E C 1.762 178.400 176.600 0.063 0.000 0.983 323 E CA 1.362 57.796 56.400 0.057 0.000 0.818 323 E CB -0.367 29.358 29.700 0.043 0.000 0.758 323 E HN 0.816 nan 8.360 nan 0.000 0.467 324 H N 0.218 119.295 119.070 0.012 0.000 2.299 324 H HA -0.032 4.490 4.556 -0.056 0.000 0.302 324 H C 1.433 176.771 175.328 0.016 0.000 1.078 324 H CA 1.632 57.683 56.048 0.005 0.000 1.323 324 H CB 0.108 29.876 29.762 0.011 0.000 1.381 324 H HN 0.136 nan 8.280 nan 0.000 0.498 325 N N 1.125 119.962 118.700 0.228 0.000 2.223 325 N HA -0.107 4.596 4.740 -0.062 0.000 0.185 325 N C 1.980 177.532 175.510 0.071 0.000 1.016 325 N CA 0.695 53.885 53.050 0.233 0.000 0.863 325 N CB -0.159 38.523 38.487 0.326 0.000 0.983 325 N HN 0.433 nan 8.380 nan 0.000 0.429 326 K N 0.408 120.832 120.400 0.041 0.000 2.026 326 K HA -0.105 4.178 4.320 -0.062 0.000 0.208 326 K C 1.891 178.439 176.600 -0.087 0.000 1.048 326 K CA 0.790 57.078 56.287 0.003 0.000 0.929 326 K CB -0.208 32.299 32.500 0.011 0.000 0.713 326 K HN 0.018 nan 8.250 nan 0.000 0.439 327 L N 1.503 122.646 121.223 -0.133 0.000 2.093 327 L HA -0.127 4.176 4.340 -0.062 0.000 0.208 327 L C 1.753 178.472 176.870 -0.250 0.000 1.085 327 L CA 1.799 56.533 54.840 -0.176 0.000 0.755 327 L CB -0.228 41.722 42.059 -0.182 0.000 0.904 327 L HN -0.042 nan 8.230 nan 0.000 0.435 328 K N 0.045 120.226 120.400 -0.365 0.000 2.097 328 K HA -0.015 4.268 4.320 -0.062 0.000 0.206 328 K C 2.112 178.359 176.600 -0.589 0.000 1.049 328 K CA 1.251 57.254 56.287 -0.473 0.000 0.933 328 K CB -0.783 31.276 32.500 -0.735 0.000 0.717 328 K HN 0.457 nan 8.250 nan 0.000 0.442 329 A N 1.771 124.288 122.820 -0.504 0.000 1.851 329 A HA -0.235 4.047 4.320 -0.062 0.000 0.216 329 A C 2.429 179.647 177.584 -0.610 0.000 1.195 329 A CA 2.908 54.633 52.037 -0.520 0.000 0.622 329 A CB -0.983 17.906 19.000 -0.185 0.000 0.831 329 A HN 0.469 nan 8.150 nan 0.000 0.444 330 S N -0.139 115.352 115.700 -0.350 0.000 2.365 330 S HA -0.319 4.114 4.470 -0.062 0.000 0.225 330 S C 1.978 176.417 174.600 -0.267 0.000 1.039 330 S CA 1.729 59.771 58.200 -0.264 0.000 1.033 330 S CB -0.804 62.304 63.200 -0.152 0.000 0.887 330 S HN 0.699 nan 8.310 nan 0.000 0.447 331 Q N 1.390 121.054 119.800 -0.227 0.000 2.084 331 Q HA 0.004 4.307 4.340 -0.062 0.000 0.202 331 Q C 2.689 178.485 176.000 -0.340 0.000 0.978 331 Q CA 1.419 57.162 55.803 -0.100 0.000 0.844 331 Q CB -0.604 28.180 28.738 0.076 0.000 0.898 331 Q HN 0.781 nan 8.270 nan 0.000 0.426 332 A N 1.598 123.973 122.820 -0.741 0.000 1.858 332 A HA -0.212 4.071 4.320 -0.062 0.000 0.216 332 A C 2.096 179.239 177.584 -0.735 0.000 1.190 332 A CA 1.515 52.850 52.037 -1.169 0.000 0.617 332 A CB -0.557 17.786 19.000 -1.096 0.000 0.827 332 A HN 0.213 nan 8.150 nan 0.000 0.443 333 R N -0.553 119.544 120.500 -0.671 0.000 2.120 333 R HA -0.184 4.119 4.340 -0.062 0.000 0.234 333 R C 1.782 177.900 176.300 -0.304 0.000 1.123 333 R CA 1.760 57.632 56.100 -0.380 0.000 0.975 333 R CB -0.345 29.806 30.300 -0.249 0.000 0.866 333 R HN 0.612 nan 8.270 nan 0.000 0.446 334 D N 0.090 120.326 120.400 -0.274 0.000 2.097 334 D HA -0.190 4.412 4.640 -0.062 0.000 0.195 334 D C 1.858 178.033 176.300 -0.208 0.000 0.989 334 D CA 0.915 54.814 54.000 -0.167 0.000 0.827 334 D CB 0.004 40.799 40.800 -0.009 0.000 0.966 334 D HN 0.174 nan 8.370 nan 0.000 0.456 335 L N 0.153 121.154 121.223 -0.370 0.000 2.046 335 L HA -0.027 4.276 4.340 -0.062 0.000 0.208 335 L C 2.157 178.801 176.870 -0.376 0.000 1.077 335 L CA 1.333 55.845 54.840 -0.547 0.000 0.747 335 L CB -0.513 41.032 42.059 -0.858 0.000 0.896 335 L HN 0.196 nan 8.230 nan 0.000 0.432 336 L N -0.619 120.368 121.223 -0.393 0.000 2.042 336 L HA -0.256 4.047 4.340 -0.062 0.000 0.210 336 L C 2.642 179.266 176.870 -0.410 0.000 1.076 336 L CA 1.771 56.415 54.840 -0.327 0.000 0.749 336 L CB -0.533 41.322 42.059 -0.339 0.000 0.893 336 L HN 0.595 nan 8.230 nan 0.000 0.432 337 S N -1.305 113.901 115.700 -0.822 0.000 2.474 337 S HA -0.148 4.285 4.470 -0.062 0.000 0.235 337 S C 1.702 175.993 174.600 -0.516 0.000 0.997 337 S CA 0.677 58.016 58.200 -1.434 0.000 0.949 337 S CB -0.147 62.240 63.200 -1.354 0.000 0.766 337 S HN 0.414 nan 8.310 nan 0.000 0.517 338 K N -0.167 120.065 120.400 -0.279 0.000 2.361 338 K HA 0.366 4.649 4.320 -0.062 0.000 0.194 338 K C 1.597 178.184 176.600 -0.021 0.000 1.032 338 K CA 0.254 56.486 56.287 -0.092 0.000 1.048 338 K CB 0.046 32.529 32.500 -0.028 0.000 0.842 338 K HN 0.425 nan 8.250 nan 0.000 0.526 339 M N 0.030 119.596 119.600 -0.057 0.000 2.657 339 M HA 0.121 4.564 4.480 -0.062 0.000 0.262 339 M C 0.581 176.898 176.300 0.028 0.000 1.213 339 M CA 0.482 55.783 55.300 0.002 0.000 1.182 339 M CB 0.506 33.071 32.600 -0.059 0.000 1.303 339 M HN -0.057 nan 8.290 nan 0.000 0.501 340 L N 2.309 123.542 121.223 0.016 0.000 2.583 340 L HA 0.227 4.530 4.340 -0.062 0.000 0.239 340 L C -0.915 176.152 176.870 0.329 0.000 1.347 340 L CA -0.433 54.416 54.840 0.015 0.000 1.246 340 L CB -0.508 41.689 42.059 0.231 0.000 1.496 340 L HN -0.030 nan 8.230 nan 0.000 0.413 341 V N 1.239 121.409 119.914 0.427 0.000 2.444 341 V HA 0.239 4.322 4.120 -0.062 0.000 0.294 341 V C 1.270 177.639 176.094 0.459 0.000 1.022 341 V CA -0.508 62.029 62.300 0.395 0.000 0.850 341 V CB 2.289 34.251 31.823 0.232 0.000 0.992 341 V HN 0.393 nan 8.190 nan 0.000 0.426 342 I N 1.546 122.258 120.570 0.236 0.000 2.127 342 I HA -0.141 3.992 4.170 -0.062 0.000 0.241 342 I C 1.166 177.150 176.117 -0.223 0.000 1.075 342 I CA 1.510 62.727 61.300 -0.139 0.000 1.334 342 I CB 0.028 37.807 38.000 -0.368 0.000 1.040 342 I HN 0.731 nan 8.210 nan 0.000 0.405 343 D N 1.300 121.581 120.400 -0.199 0.000 2.338 343 D HA 0.066 4.669 4.640 -0.062 0.000 0.255 343 D C -1.704 174.688 176.300 0.155 0.000 1.237 343 D CA -1.830 52.175 54.000 0.008 0.000 0.883 343 D CB 1.278 42.122 40.800 0.074 0.000 1.087 343 D HN -0.087 nan 8.370 nan 0.000 0.485 344 P HA -0.160 nan 4.420 nan 0.000 0.216 344 P C 0.885 178.277 177.300 0.154 0.000 1.150 344 P CA 1.324 64.535 63.100 0.185 0.000 0.843 344 P CB 0.140 31.949 31.700 0.182 0.000 0.787 345 A N -0.643 122.268 122.820 0.153 0.000 2.070 345 A HA -0.154 4.129 4.320 -0.062 0.000 0.220 345 A C 1.816 179.464 177.584 0.106 0.000 1.159 345 A CA 1.519 53.626 52.037 0.117 0.000 0.656 345 A CB -0.762 18.307 19.000 0.114 0.000 0.800 345 A HN 0.214 nan 8.150 nan 0.000 0.453 346 K N -1.288 119.181 120.400 0.116 0.000 2.402 346 K HA 0.155 4.438 4.320 -0.062 0.000 0.204 346 K C 0.586 177.252 176.600 0.109 0.000 1.056 346 K CA -0.309 56.038 56.287 0.100 0.000 1.069 346 K CB 0.643 33.198 32.500 0.092 0.000 0.888 346 K HN 0.290 nan 8.250 nan 0.000 0.546 347 R N 2.042 122.621 120.500 0.133 0.000 2.357 347 R HA 0.256 4.559 4.340 -0.062 0.000 0.296 347 R C -0.159 176.217 176.300 0.127 0.000 1.052 347 R CA -0.307 55.884 56.100 0.152 0.000 0.988 347 R CB 0.606 31.032 30.300 0.210 0.000 1.025 347 R HN 0.085 nan 8.270 nan 0.000 0.469 348 I N 2.802 123.437 120.570 0.110 0.000 3.045 348 I HA -0.093 4.040 4.170 -0.062 0.000 0.288 348 I C 0.279 176.465 176.117 0.116 0.000 1.238 348 I CA 0.581 61.941 61.300 0.100 0.000 1.396 348 I CB 0.790 38.844 38.000 0.089 0.000 1.355 348 I HN 0.832 nan 8.210 nan 0.000 0.601 349 S N 4.662 120.429 115.700 0.112 0.000 2.730 349 S HA 0.290 4.723 4.470 -0.062 0.000 0.284 349 S C 0.921 175.599 174.600 0.130 0.000 1.153 349 S CA -0.835 57.440 58.200 0.125 0.000 0.995 349 S CB 1.646 64.913 63.200 0.111 0.000 1.058 349 S HN 0.501 nan 8.310 nan 0.000 0.552 350 V N 1.150 121.155 119.914 0.151 0.000 2.287 350 V HA -0.170 3.913 4.120 -0.062 0.000 0.248 350 V C 2.164 178.337 176.094 0.131 0.000 1.053 350 V CA 2.244 64.625 62.300 0.135 0.000 1.027 350 V CB -0.902 31.014 31.823 0.155 0.000 0.646 350 V HN 0.850 nan 8.190 nan 0.000 0.447 351 D N -0.254 120.228 120.400 0.136 0.000 2.178 351 D HA -0.141 4.462 4.640 -0.062 0.000 0.202 351 D C 1.857 178.234 176.300 0.129 0.000 0.974 351 D CA 1.254 55.338 54.000 0.139 0.000 0.841 351 D CB -0.191 40.684 40.800 0.124 0.000 0.953 351 D HN 0.433 nan 8.370 nan 0.000 0.478 352 D N 0.449 120.918 120.400 0.115 0.000 2.162 352 D HA -0.012 4.591 4.640 -0.062 0.000 0.203 352 D C 2.030 178.417 176.300 0.145 0.000 0.967 352 D CA 0.724 54.787 54.000 0.106 0.000 0.840 352 D CB -0.138 40.718 40.800 0.093 0.000 0.972 352 D HN 0.079 nan 8.370 nan 0.000 0.482 353 A N 0.472 123.383 122.820 0.151 0.000 1.969 353 A HA -0.073 4.210 4.320 -0.062 0.000 0.218 353 A C 2.247 179.959 177.584 0.213 0.000 1.169 353 A CA 0.716 52.852 52.037 0.165 0.000 0.635 353 A CB -0.600 18.464 19.000 0.107 0.000 0.810 353 A HN 0.213 nan 8.150 nan 0.000 0.445 354 L N -0.909 120.441 121.223 0.212 0.000 2.395 354 L HA -0.080 4.223 4.340 -0.062 0.000 0.218 354 L C 2.211 179.243 176.870 0.271 0.000 1.130 354 L CA 0.565 55.583 54.840 0.297 0.000 0.826 354 L CB -0.081 42.175 42.059 0.329 0.000 0.941 354 L HN 0.354 nan 8.230 nan 0.000 0.451 355 Q N -1.473 118.426 119.800 0.164 0.000 2.408 355 Q HA 0.013 4.316 4.340 -0.062 0.000 0.205 355 Q C 0.228 176.275 176.000 0.078 0.000 0.919 355 Q CA 0.186 56.021 55.803 0.052 0.000 0.932 355 Q CB -0.139 28.599 28.738 -0.000 0.000 1.058 355 Q HN 0.463 nan 8.270 nan 0.000 0.517 356 H N 2.779 121.891 119.070 0.070 0.000 2.928 356 H HA -0.027 4.508 4.556 -0.035 0.000 0.338 356 H C -1.187 174.185 175.328 0.073 0.000 1.047 356 H CA -0.743 55.345 56.048 0.067 0.000 1.435 356 H CB 1.108 30.928 29.762 0.096 0.000 1.428 356 H HN -0.077 nan 8.280 nan 0.000 0.590 357 P HA -0.256 nan 4.420 nan 0.000 0.218 357 P C 1.174 178.579 177.300 0.175 0.000 1.148 357 P CA 1.391 64.513 63.100 0.038 0.000 0.822 357 P CB -0.045 31.614 31.700 -0.067 0.000 0.784 358 Y N 0.591 121.066 120.300 0.292 0.000 2.333 358 Y HA -0.143 4.364 4.550 -0.072 0.000 0.290 358 Y C 2.174 178.192 175.900 0.196 0.000 1.144 358 Y CA 1.390 59.597 58.100 0.179 0.000 1.228 358 Y CB -0.359 38.170 38.460 0.116 0.000 0.985 358 Y HN -0.173 nan 8.280 nan 0.000 0.542 359 I N 0.083 120.822 120.570 0.282 0.000 3.172 359 I HA -0.144 3.989 4.170 -0.062 0.000 0.278 359 I C 2.008 178.300 176.117 0.292 0.000 1.174 359 I CA 0.859 62.349 61.300 0.318 0.000 1.445 359 I CB -1.233 37.002 38.000 0.392 0.000 1.175 359 I HN 0.351 nan 8.210 nan 0.000 0.447 360 N N 2.846 121.667 118.700 0.202 0.000 2.430 360 N HA -0.150 4.553 4.740 -0.062 0.000 0.186 360 N C 1.404 176.920 175.510 0.009 0.000 1.032 360 N CA 1.596 54.728 53.050 0.137 0.000 0.893 360 N CB -0.746 37.759 38.487 0.029 0.000 0.957 360 N HN 0.342 nan 8.380 nan 0.000 0.442 361 V N -4.493 115.333 119.914 -0.147 0.000 3.488 361 V HA 0.050 4.133 4.120 -0.062 0.000 0.273 361 V C 0.733 176.452 176.094 -0.625 0.000 1.209 361 V CA 0.460 62.520 62.300 -0.400 0.000 1.179 361 V CB -1.540 29.943 31.823 -0.565 0.000 0.842 361 V HN 0.319 nan 8.190 nan 0.000 0.515 362 W N -2.979 118.159 121.300 -0.269 0.000 2.555 362 W HA 0.458 5.085 4.660 -0.055 0.000 0.324 362 W C 1.048 177.273 176.519 -0.491 0.000 0.973 362 W CA -0.910 56.129 57.345 -0.511 0.000 1.481 362 W CB -0.012 28.854 29.460 -0.990 0.000 1.064 362 W HN 0.127 nan 8.180 nan 0.000 0.543 384 E N 1.331 121.240 120.200 -0.484 0.000 2.235 384 E HA 0.372 4.684 4.350 -0.062 0.000 0.252 384 E C -1.094 175.205 176.600 -0.501 0.000 0.886 384 E CA -0.536 55.678 56.400 -0.310 0.000 0.767 384 E CB 0.501 30.149 29.700 -0.088 0.000 1.205 384 E HN 0.450 nan 8.360 nan 0.000 0.421 385 H N 1.340 120.217 119.070 -0.322 0.000 2.676 385 H HA 0.340 4.859 4.556 -0.062 0.000 0.352 385 H C 0.205 175.421 175.328 -0.185 0.000 1.193 385 H CA -0.614 55.125 56.048 -0.515 0.000 1.243 385 H CB 1.616 30.671 29.762 -1.180 0.000 1.751 385 H HN 0.612 nan 8.280 nan 0.000 0.567 386 T N -1.676 112.895 114.554 0.029 0.000 2.882 386 T HA 0.207 4.520 4.350 -0.062 0.000 0.287 386 T C 1.830 176.678 174.700 0.245 0.000 1.014 386 T CA -0.844 61.334 62.100 0.130 0.000 1.049 386 T CB 0.274 69.179 68.868 0.061 0.000 1.001 386 T HN 0.618 nan 8.240 nan 0.000 0.525 387 I N -1.615 119.120 120.570 0.276 0.000 3.164 387 I HA -0.022 4.111 4.170 -0.062 0.000 0.278 387 I C 1.407 177.646 176.117 0.204 0.000 1.320 387 I CA 0.990 62.490 61.300 0.333 0.000 1.422 387 I CB -0.493 37.678 38.000 0.284 0.000 1.066 387 I HN 0.492 nan 8.210 nan 0.000 0.503 388 E N 1.556 121.813 120.200 0.094 0.000 2.290 388 E HA -0.006 4.306 4.350 -0.062 0.000 0.197 388 E C 1.865 178.437 176.600 -0.048 0.000 0.948 388 E CA 0.542 56.933 56.400 -0.016 0.000 0.895 388 E CB 0.197 29.884 29.700 -0.021 0.000 0.865 388 E HN 0.676 nan 8.360 nan 0.000 0.486 389 E N -0.258 119.912 120.200 -0.051 0.000 2.112 389 E HA -0.106 4.207 4.350 -0.062 0.000 0.190 389 E C 1.848 178.358 176.600 -0.149 0.000 0.979 389 E CA 0.484 56.777 56.400 -0.178 0.000 0.814 389 E CB -0.114 29.399 29.700 -0.311 0.000 0.762 389 E HN 0.251 nan 8.360 nan 0.000 0.460 390 W N 2.100 123.381 121.300 -0.032 0.000 2.355 390 W HA -0.145 4.478 4.660 -0.062 0.000 0.309 390 W C 2.535 179.072 176.519 0.030 0.000 1.206 390 W CA 0.783 58.142 57.345 0.022 0.000 1.284 390 W CB 0.057 29.605 29.460 0.146 0.000 1.145 390 W HN -0.029 nan 8.180 nan 0.000 0.502 391 K N 0.975 121.479 120.400 0.173 0.000 2.074 391 K HA -0.313 3.970 4.320 -0.062 0.000 0.209 391 K C 1.829 178.473 176.600 0.073 0.000 1.048 391 K CA 2.157 58.359 56.287 -0.143 0.000 0.926 391 K CB -0.279 31.709 32.500 -0.853 0.000 0.713 391 K HN 0.049 nan 8.250 nan 0.000 0.444 392 E N 1.008 121.208 120.200 0.001 0.000 2.012 392 E HA -0.179 4.133 4.350 -0.062 0.000 0.197 392 E C 2.102 178.731 176.600 0.049 0.000 1.007 392 E CA 1.652 58.054 56.400 0.004 0.000 0.816 392 E CB -0.424 29.234 29.700 -0.071 0.000 0.762 392 E HN 0.359 nan 8.360 nan 0.000 0.451 393 L N 0.216 121.440 121.223 0.001 0.000 1.990 393 L HA -0.239 4.063 4.340 -0.062 0.000 0.213 393 L C 2.675 179.669 176.870 0.208 0.000 1.072 393 L CA 1.639 56.476 54.840 -0.005 0.000 0.755 393 L CB -0.517 41.398 42.059 -0.242 0.000 0.889 393 L HN 0.297 nan 8.230 nan 0.000 0.432 394 I N -1.812 118.959 120.570 0.335 0.000 2.226 394 I HA -0.343 3.790 4.170 -0.062 0.000 0.245 394 I C 2.540 178.814 176.117 0.262 0.000 1.100 394 I CA 1.311 62.872 61.300 0.435 0.000 1.374 394 I CB -0.452 37.880 38.000 0.552 0.000 1.057 394 I HN 0.207 nan 8.210 nan 0.000 0.413 395 Y N 2.198 122.455 120.300 -0.071 0.000 2.165 395 Y HA -0.254 4.259 4.550 -0.062 0.000 0.286 395 Y C 2.457 178.206 175.900 -0.251 0.000 1.155 395 Y CA 1.536 59.302 58.100 -0.557 0.000 1.164 395 Y CB -0.261 37.737 38.460 -0.769 0.000 0.978 395 Y HN 0.016 nan 8.280 nan 0.000 0.513 396 K N -0.392 119.923 120.400 -0.140 0.000 2.026 396 K HA -0.230 4.052 4.320 -0.062 0.000 0.208 396 K C 2.046 178.582 176.600 -0.107 0.000 1.048 396 K CA 1.648 57.840 56.287 -0.159 0.000 0.929 396 K CB -0.240 32.239 32.500 -0.034 0.000 0.713 396 K HN 0.171 nan 8.250 nan 0.000 0.439 397 E N 1.080 121.295 120.200 0.025 0.000 2.085 397 E HA -0.152 4.161 4.350 -0.062 0.000 0.194 397 E C 1.857 178.446 176.600 -0.019 0.000 0.994 397 E CA 1.067 57.492 56.400 0.041 0.000 0.801 397 E CB -0.192 29.585 29.700 0.129 0.000 0.743 397 E HN 0.011 nan 8.360 nan 0.000 0.453 398 V N 0.558 120.449 119.914 -0.039 0.000 2.233 398 V HA -0.221 3.862 4.120 -0.062 0.000 0.247 398 V C 1.567 177.600 176.094 -0.101 0.000 1.050 398 V CA 1.623 63.901 62.300 -0.038 0.000 1.010 398 V CB -0.457 31.358 31.823 -0.014 0.000 0.637 398 V HN 0.358 nan 8.190 nan 0.000 0.444 399 M N 1.711 121.148 119.600 -0.271 0.000 3.709 399 M HA 0.125 4.568 4.480 -0.062 0.000 0.197 399 M C 0.619 176.835 176.300 -0.140 0.000 1.511 399 M CA 0.094 55.246 55.300 -0.246 0.000 1.688 399 M CB -2.152 30.176 32.600 -0.454 0.000 1.109 399 M HN 0.440 nan 8.290 nan 0.000 0.561 400 N N 0.000 118.659 118.700 -0.069 0.000 1.763 400 N HA 0.000 4.703 4.740 -0.062 0.000 0.220 400 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 400 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667