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 3lij_1_A DATA FIRST_RESID 38 DATA SEQUENCE YFQGDLQATP GMFITSKKGH LSEMYQRVKK LGSXXXGEVL LCRDKVTHVE DATA SEQUENCE RAIKIIRKXX XXXSSNSKLL EEVAVLKLLD HPNIMKLYDF FEDKRNYYLV DATA SEQUENCE MECYKGGELF DEIIHRMKFN EVDAAVIIKQ VLSGVTYLHK HNIVHRDLKP DATA SEQUENCE ENLLLESKEK DALIKIVDFG LSAVFENQKK MKERLGTAYY IAPEVLRKKY DATA SEQUENCE DEKCDVWSIG VILFILLAGY PPFGGQTDQE ILRKVEKGKY TFDSPEWKNV DATA SEQUENCE SEGAKDLIKQ MLQFDSQRRI SAQQALEHPW IKEMCSKKES XXXLPSLANA DATA SEQUENCE IENMRKFQNS QKLAQAALLY MASKLTSQEE TKELTDIFRH IDKNGDGQLD DATA SEQUENCE RQELIDGYSK LSGEEVAVFX XPQIESEVDA ILGAADFDRN GYIDYSEFVT DATA SEQUENCE VAMDRKSLLS KDKLESAFQK FDQDGNGKIS VDELASVFXL DHLESKTWKE DATA SEQUENCE MISGIDSNND GDVDFEEFCK MIQKLCSNN 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 38 Y HA 0.000 nan 4.550 nan 0.000 0.201 38 Y C 0.000 175.488 175.900 -0.687 0.000 1.272 38 Y CA 0.000 57.830 58.100 -0.450 0.000 1.940 38 Y CB 0.000 38.222 38.460 -0.396 0.000 1.050 39 F N 0.557 120.504 119.950 -0.006 0.000 2.572 39 F HA 0.390 5.037 4.527 0.199 0.000 0.342 39 F C 1.483 177.207 175.800 -0.127 0.000 1.064 39 F CA -0.658 57.294 58.000 -0.081 0.000 1.008 39 F CB 1.247 40.213 39.000 -0.057 0.000 1.303 39 F HN 0.499 nan 8.300 nan 0.000 0.492 40 Q N 0.573 120.418 119.800 0.075 0.000 2.167 40 Q HA -0.081 4.381 4.340 0.203 0.000 0.202 40 Q C 2.016 178.007 176.000 -0.016 0.000 0.970 40 Q CA 1.309 57.088 55.803 -0.039 0.000 0.855 40 Q CB -0.335 28.392 28.738 -0.019 0.000 0.911 40 Q HN 1.007 nan 8.270 nan 0.000 0.438 41 G N 0.428 109.256 108.800 0.047 0.000 2.625 41 G HA2 -0.185 3.896 3.960 0.203 0.000 0.214 41 G HA3 -0.185 3.896 3.960 0.203 0.000 0.214 41 G C 0.755 175.683 174.900 0.047 0.000 1.132 41 G CA 0.524 45.647 45.100 0.038 0.000 0.782 41 G HN 0.283 nan 8.290 nan 0.000 0.538 42 D N -0.317 120.118 120.400 0.058 0.000 2.301 42 D HA 0.064 4.825 4.640 0.203 0.000 0.206 42 D C 0.955 177.235 176.300 -0.033 0.000 0.979 42 D CA -0.131 53.913 54.000 0.073 0.000 0.874 42 D CB 0.509 41.441 40.800 0.220 0.000 0.968 42 D HN 0.075 nan 8.370 nan 0.000 0.510 43 L N 1.534 122.661 121.223 -0.160 0.000 2.461 43 L HA 0.145 4.606 4.340 0.203 0.000 0.272 43 L C 0.380 177.165 176.870 -0.143 0.000 1.197 43 L CA 0.825 55.473 54.840 -0.319 0.000 0.836 43 L CB 0.553 42.207 42.059 -0.675 0.000 1.105 43 L HN -0.067 nan 8.230 nan 0.000 0.477 44 Q N 1.620 121.370 119.800 -0.085 0.000 2.310 44 Q HA 0.571 5.033 4.340 0.203 0.000 0.270 44 Q C -0.594 175.513 176.000 0.178 0.000 1.025 44 Q CA -0.575 55.274 55.803 0.075 0.000 0.772 44 Q CB 2.146 30.934 28.738 0.083 0.000 1.253 44 Q HN 0.735 nan 8.270 nan 0.000 0.450 45 A N 2.299 125.257 122.820 0.229 0.000 2.302 45 A HA 0.587 5.029 4.320 0.203 0.000 0.295 45 A C -0.013 177.705 177.584 0.223 0.000 1.235 45 A CA -0.193 51.981 52.037 0.227 0.000 0.876 45 A CB 0.114 19.199 19.000 0.142 0.000 1.133 45 A HN 0.651 nan 8.150 nan 0.000 0.533 46 T N 0.433 115.033 114.554 0.076 0.000 2.900 46 T HA 0.626 5.098 4.350 0.203 0.000 0.295 46 T C -2.505 172.181 174.700 -0.023 0.000 1.044 46 T CA -1.785 60.364 62.100 0.082 0.000 0.995 46 T CB 1.932 70.836 68.868 0.060 0.000 1.072 46 T HN 0.162 nan 8.240 nan 0.000 0.473 47 P HA 0.077 nan 4.420 nan 0.000 0.220 47 P C 1.745 179.139 177.300 0.156 0.000 1.148 47 P CA 0.886 64.155 63.100 0.280 0.000 0.803 47 P CB -0.246 31.616 31.700 0.270 0.000 0.782 48 G N 0.685 109.512 108.800 0.044 0.000 2.471 48 G HA2 -0.221 3.861 3.960 0.203 0.000 0.219 48 G HA3 -0.221 3.861 3.960 0.203 0.000 0.219 48 G C 1.350 176.218 174.900 -0.053 0.000 1.125 48 G CA 0.727 45.842 45.100 0.024 0.000 0.775 48 G HN 0.344 nan 8.290 nan 0.000 0.548 49 M N -1.028 118.432 119.600 -0.234 0.000 2.460 49 M HA 0.213 4.815 4.480 0.203 0.000 0.263 49 M C 1.525 177.663 176.300 -0.269 0.000 1.071 49 M CA 1.170 56.298 55.300 -0.287 0.000 1.096 49 M CB -0.553 31.838 32.600 -0.347 0.000 1.408 49 M HN 0.128 nan 8.290 nan 0.000 0.463 50 F N 1.385 121.380 119.950 0.075 0.000 2.811 50 F HA 0.301 4.948 4.527 0.200 0.000 0.301 50 F C 0.540 176.372 175.800 0.053 0.000 1.151 50 F CA -0.279 57.754 58.000 0.055 0.000 1.412 50 F CB 0.137 39.222 39.000 0.143 0.000 1.113 50 F HN 0.074 nan 8.300 nan 0.000 0.579 51 I N 0.851 121.530 120.570 0.183 0.000 2.410 51 I HA 0.332 4.624 4.170 0.203 0.000 0.286 51 I C -0.428 175.790 176.117 0.168 0.000 1.009 51 I CA -0.056 61.357 61.300 0.189 0.000 1.111 51 I CB 1.193 39.294 38.000 0.169 0.000 1.262 51 I HN -0.156 nan 8.210 nan 0.000 0.443 52 T N 2.591 117.274 114.554 0.215 0.000 2.923 52 T HA 0.251 4.723 4.350 0.203 0.000 0.311 52 T C -0.082 174.779 174.700 0.268 0.000 1.183 52 T CA -0.774 61.442 62.100 0.193 0.000 1.020 52 T CB 1.934 70.855 68.868 0.089 0.000 1.165 52 T HN 0.584 nan 8.240 nan 0.000 0.482 53 S N 2.408 118.275 115.700 0.278 0.000 2.466 53 S HA 0.355 4.947 4.470 0.203 0.000 0.286 53 S C -0.134 174.484 174.600 0.031 0.000 1.221 53 S CA -0.611 57.697 58.200 0.179 0.000 1.091 53 S CB -0.566 62.800 63.200 0.276 0.000 0.956 53 S HN 0.811 nan 8.310 nan 0.000 0.501 54 K N 2.091 122.455 120.400 -0.060 0.000 2.395 54 K HA 0.512 4.953 4.320 0.203 0.000 0.247 54 K C -1.070 175.506 176.600 -0.040 0.000 0.973 54 K CA -1.183 55.084 56.287 -0.032 0.000 0.828 54 K CB 1.437 33.930 32.500 -0.012 0.000 1.272 54 K HN 0.316 nan 8.250 nan 0.000 0.439 55 K N 0.917 121.290 120.400 -0.046 0.000 2.234 55 K HA 0.431 4.873 4.320 0.203 0.000 0.282 55 K C -0.281 176.255 176.600 -0.108 0.000 1.039 55 K CA -0.538 55.707 56.287 -0.070 0.000 0.928 55 K CB 1.534 33.987 32.500 -0.077 0.000 1.039 55 K HN 0.901 nan 8.250 nan 0.000 0.470 56 G N 1.983 110.701 108.800 -0.136 0.000 2.601 56 G HA2 0.352 4.433 3.960 0.203 0.000 0.291 56 G HA3 0.352 4.433 3.960 0.203 0.000 0.291 56 G C -1.871 172.826 174.900 -0.340 0.000 1.456 56 G CA -0.738 44.195 45.100 -0.279 0.000 0.804 56 G HN 0.591 nan 8.290 nan 0.000 0.499 57 H N 0.384 119.354 119.070 -0.167 0.000 2.492 57 H HA 0.457 5.134 4.556 0.203 0.000 0.345 57 H C 1.252 176.481 175.328 -0.166 0.000 1.136 57 H CA -0.792 55.198 56.048 -0.096 0.000 1.202 57 H CB 2.719 32.437 29.762 -0.074 0.000 1.524 57 H HN 0.319 nan 8.280 nan 0.000 0.506 58 L N 1.057 122.288 121.223 0.014 0.000 1.989 58 L HA -0.220 4.241 4.340 0.203 0.000 0.211 58 L C 2.066 178.985 176.870 0.081 0.000 1.071 58 L CA 1.867 56.737 54.840 0.049 0.000 0.749 58 L CB -0.270 41.779 42.059 -0.016 0.000 0.890 58 L HN 0.761 nan 8.230 nan 0.000 0.431 59 S N -1.523 114.211 115.700 0.056 0.000 2.442 59 S HA -0.257 4.335 4.470 0.203 0.000 0.236 59 S C 1.740 176.327 174.600 -0.022 0.000 1.007 59 S CA 1.309 59.525 58.200 0.027 0.000 0.965 59 S CB -0.391 62.817 63.200 0.013 0.000 0.773 59 S HN 0.515 nan 8.310 nan 0.000 0.504 60 E N 1.340 121.515 120.200 -0.040 0.000 2.106 60 E HA -0.128 4.344 4.350 0.203 0.000 0.192 60 E C 2.071 178.584 176.600 -0.146 0.000 0.984 60 E CA 1.568 57.915 56.400 -0.089 0.000 0.806 60 E CB -0.097 29.567 29.700 -0.059 0.000 0.750 60 E HN 0.881 nan 8.360 nan 0.000 0.458 61 M N -2.317 117.170 119.600 -0.187 0.000 2.329 61 M HA 0.233 4.835 4.480 0.203 0.000 0.281 61 M C -0.420 175.575 176.300 -0.508 0.000 1.088 61 M CA 0.021 55.109 55.300 -0.353 0.000 1.108 61 M CB 0.772 33.104 32.600 -0.447 0.000 1.657 61 M HN -0.204 nan 8.290 nan 0.000 0.579 62 Y N 1.225 121.491 120.300 -0.057 0.000 2.536 62 Y HA 0.574 5.244 4.550 0.201 0.000 0.347 62 Y C -0.477 175.424 175.900 0.003 0.000 1.000 62 Y CA -0.794 57.300 58.100 -0.010 0.000 1.051 62 Y CB 1.734 40.215 38.460 0.036 0.000 1.259 62 Y HN 0.088 nan 8.280 nan 0.000 0.468 63 Q N 2.935 122.843 119.800 0.179 0.000 2.322 63 Q HA 0.356 4.817 4.340 0.203 0.000 0.265 63 Q C -0.695 175.375 176.000 0.117 0.000 0.985 63 Q CA -1.048 54.822 55.803 0.112 0.000 0.849 63 Q CB 1.339 30.122 28.738 0.074 0.000 1.274 63 Q HN 0.724 nan 8.270 nan 0.000 0.449 64 R N 3.050 123.604 120.500 0.091 0.000 2.449 64 R HA 0.097 4.558 4.340 0.203 0.000 0.296 64 R C -0.180 176.156 176.300 0.059 0.000 1.047 64 R CA 0.080 56.225 56.100 0.075 0.000 1.018 64 R CB 0.576 30.916 30.300 0.067 0.000 0.962 64 R HN 0.600 nan 8.270 nan 0.000 0.428 65 V N 4.369 124.315 119.914 0.053 0.000 2.735 65 V HA 0.103 4.345 4.120 0.203 0.000 0.234 65 V C -0.070 176.045 176.094 0.036 0.000 1.121 65 V CA 1.181 63.507 62.300 0.042 0.000 1.160 65 V CB -0.039 31.809 31.823 0.041 0.000 0.908 65 V HN 0.886 nan 8.190 nan 0.000 0.495 66 K N 0.045 120.467 120.400 0.036 0.000 2.575 66 K HA 0.435 4.877 4.320 0.203 0.000 0.279 66 K C -1.028 175.592 176.600 0.034 0.000 0.969 66 K CA -0.825 55.482 56.287 0.033 0.000 0.868 66 K CB 2.033 34.551 32.500 0.031 0.000 1.457 66 K HN -0.041 nan 8.250 nan 0.000 0.426 67 K N 1.772 122.192 120.400 0.033 0.000 2.339 67 K HA 0.142 4.584 4.320 0.203 0.000 0.286 67 K C -0.262 176.358 176.600 0.032 0.000 1.050 67 K CA -0.408 55.899 56.287 0.033 0.000 0.956 67 K CB 0.597 33.116 32.500 0.032 0.000 0.990 67 K HN 0.640 nan 8.250 nan 0.000 0.475 68 L N 2.967 124.209 121.223 0.032 0.000 2.425 68 L HA 0.330 4.792 4.340 0.203 0.000 0.215 68 L C 0.590 177.479 176.870 0.033 0.000 1.065 68 L CA 0.659 55.519 54.840 0.034 0.000 0.842 68 L CB 0.826 42.905 42.059 0.033 0.000 1.033 68 L HN 0.823 nan 8.230 nan 0.000 0.474 69 G N -1.753 107.064 108.800 0.028 0.000 2.718 69 G HA2 0.527 4.608 3.960 0.203 0.000 0.295 69 G HA3 0.527 4.608 3.960 0.203 0.000 0.295 69 G C -1.303 173.609 174.900 0.019 0.000 1.421 69 G CA 0.184 45.297 45.100 0.023 0.000 0.902 69 G HN 0.047 nan 8.290 nan 0.000 0.501 75 E N 1.610 121.809 120.200 -0.001 0.000 2.397 75 E HA 0.418 4.889 4.350 0.203 0.000 0.293 75 E C -1.282 175.328 176.600 0.016 0.000 0.930 75 E CA -0.626 55.780 56.400 0.010 0.000 0.793 75 E CB 2.519 32.228 29.700 0.015 0.000 1.259 75 E HN 0.344 nan 8.360 nan 0.000 0.406 76 V N 4.893 124.820 119.914 0.021 0.000 2.370 76 V HA 0.456 4.698 4.120 0.203 0.000 0.279 76 V C -0.417 175.693 176.094 0.027 0.000 1.029 76 V CA -0.584 61.731 62.300 0.025 0.000 0.870 76 V CB 1.062 32.902 31.823 0.027 0.000 0.984 76 V HN 0.539 nan 8.190 nan 0.000 0.451 77 L N 5.094 126.333 121.223 0.027 0.000 2.385 77 L HA 0.577 5.039 4.340 0.203 0.000 0.273 77 L C -0.611 176.267 176.870 0.013 0.000 0.990 77 L CA -0.426 54.431 54.840 0.029 0.000 0.821 77 L CB 1.864 43.951 42.059 0.046 0.000 1.279 77 L HN 0.620 nan 8.230 nan 0.000 0.412 78 L N 4.352 125.586 121.223 0.018 0.000 2.315 78 L HA 0.477 4.938 4.340 0.203 0.000 0.283 78 L C -0.838 176.046 176.870 0.023 0.000 1.089 78 L CA 0.523 55.370 54.840 0.012 0.000 0.833 78 L CB 0.325 42.396 42.059 0.020 0.000 1.170 78 L HN 0.684 nan 8.230 nan 0.000 0.442 79 C N 4.610 123.918 119.300 0.013 0.000 2.707 79 C HA 0.634 5.215 4.460 0.203 0.000 0.313 79 C C -0.123 174.949 174.990 0.136 0.000 1.209 79 C CA -0.990 58.068 59.018 0.067 0.000 1.635 79 C CB 1.935 29.688 27.740 0.021 0.000 2.206 79 C HN 0.847 nan 8.230 nan 0.000 0.485 80 R N 1.637 122.256 120.500 0.198 0.000 2.343 80 R HA 0.236 4.697 4.340 0.203 0.000 0.320 80 R C -0.687 175.732 176.300 0.198 0.000 0.956 80 R CA -0.258 55.949 56.100 0.179 0.000 0.836 80 R CB 0.750 31.119 30.300 0.115 0.000 1.151 80 R HN 0.877 nan 8.270 nan 0.000 0.450 81 D N 3.787 124.251 120.400 0.105 0.000 2.434 81 D HA -0.033 4.728 4.640 0.203 0.000 0.252 81 D C 0.290 176.459 176.300 -0.218 0.000 1.185 81 D CA 0.505 54.360 54.000 -0.241 0.000 0.886 81 D CB 1.052 41.707 40.800 -0.243 0.000 1.148 81 D HN 0.557 nan 8.370 nan 0.000 0.483 82 K N 2.247 122.485 120.400 -0.269 0.000 2.360 82 K HA -0.058 4.383 4.320 0.203 0.000 0.201 82 K C 1.527 177.969 176.600 -0.262 0.000 1.046 82 K CA 0.528 56.710 56.287 -0.176 0.000 0.945 82 K CB 0.491 32.904 32.500 -0.145 0.000 0.750 82 K HN 0.302 nan 8.250 nan 0.000 0.464 83 V N 0.055 119.757 119.914 -0.353 0.000 2.599 83 V HA -0.122 4.120 4.120 0.203 0.000 0.237 83 V C 2.243 178.001 176.094 -0.560 0.000 1.081 83 V CA 1.861 63.939 62.300 -0.371 0.000 1.107 83 V CB 0.103 31.774 31.823 -0.252 0.000 0.808 83 V HN 0.388 nan 8.190 nan 0.000 0.486 84 T N -3.007 111.281 114.554 -0.444 0.000 3.067 84 T HA -0.018 4.454 4.350 0.203 0.000 0.257 84 T C 0.895 175.409 174.700 -0.308 0.000 1.105 84 T CA 1.045 62.940 62.100 -0.342 0.000 1.104 84 T CB -0.327 68.434 68.868 -0.180 0.000 0.925 84 T HN 0.682 nan 8.240 nan 0.000 0.498 85 H N -1.056 117.973 119.070 -0.068 0.000 3.395 85 H HA -0.110 4.568 4.556 0.203 0.000 0.222 85 H C -0.251 175.055 175.328 -0.037 0.000 1.099 85 H CA 0.285 56.306 56.048 -0.045 0.000 1.182 85 H CB -2.540 27.201 29.762 -0.035 0.000 1.188 85 H HN 0.353 nan 8.280 nan 0.000 0.317 86 V N 2.752 122.664 119.914 -0.003 0.000 2.572 86 V HA 0.012 4.254 4.120 0.203 0.000 0.291 86 V C 1.052 177.146 176.094 -0.000 0.000 1.039 86 V CA 0.491 62.773 62.300 -0.030 0.000 1.055 86 V CB 0.828 32.583 31.823 -0.114 0.000 0.969 86 V HN 0.340 nan 8.190 nan 0.000 0.482 87 E N 6.515 126.716 120.200 0.001 0.000 2.227 87 E HA 0.612 5.084 4.350 0.203 0.000 0.282 87 E C -0.587 175.992 176.600 -0.036 0.000 1.015 87 E CA -0.821 55.586 56.400 0.013 0.000 0.823 87 E CB 1.407 31.117 29.700 0.018 0.000 1.081 87 E HN 0.588 nan 8.360 nan 0.000 0.396 88 R N 1.440 121.918 120.500 -0.037 0.000 2.837 88 R HA 0.581 5.042 4.340 0.203 0.000 0.271 88 R C -1.155 175.086 176.300 -0.099 0.000 0.993 88 R CA -1.101 54.939 56.100 -0.100 0.000 0.931 88 R CB 2.306 32.528 30.300 -0.131 0.000 1.206 88 R HN 0.686 nan 8.270 nan 0.000 0.474 89 A N 2.926 125.688 122.820 -0.096 0.000 2.269 89 A HA 0.463 4.905 4.320 0.203 0.000 0.302 89 A C -0.214 177.339 177.584 -0.051 0.000 1.266 89 A CA -0.417 51.585 52.037 -0.059 0.000 0.894 89 A CB 0.004 18.978 19.000 -0.043 0.000 1.147 89 A HN 0.593 nan 8.150 nan 0.000 0.537 90 I N 2.658 123.200 120.570 -0.047 0.000 2.330 90 I HA 0.254 4.546 4.170 0.203 0.000 0.289 90 I C 0.319 176.446 176.117 0.017 0.000 1.001 90 I CA -0.329 60.955 61.300 -0.027 0.000 1.193 90 I CB 1.669 39.630 38.000 -0.066 0.000 1.345 90 I HN 0.617 nan 8.210 nan 0.000 0.461 91 K N 7.602 128.016 120.400 0.024 0.000 2.267 91 K HA 0.489 4.931 4.320 0.203 0.000 0.282 91 K C -0.751 175.842 176.600 -0.012 0.000 1.078 91 K CA -0.478 55.819 56.287 0.016 0.000 0.903 91 K CB 0.596 33.110 32.500 0.023 0.000 1.111 91 K HN 0.539 nan 8.250 nan 0.000 0.475 92 I N 6.625 127.176 120.570 -0.033 0.000 2.301 92 I HA 0.215 4.507 4.170 0.203 0.000 0.292 92 I C -0.426 175.618 176.117 -0.121 0.000 1.046 92 I CA -0.478 60.737 61.300 -0.142 0.000 1.282 92 I CB 0.712 38.669 38.000 -0.073 0.000 1.409 92 I HN 0.418 nan 8.210 nan 0.000 0.484 93 I N 6.824 127.315 120.570 -0.132 0.000 2.382 93 I HA 0.320 4.612 4.170 0.203 0.000 0.286 93 I C 0.398 176.498 176.117 -0.029 0.000 1.002 93 I CA -0.631 60.647 61.300 -0.036 0.000 1.135 93 I CB 1.103 39.114 38.000 0.019 0.000 1.288 93 I HN 0.571 nan 8.210 nan 0.000 0.448 94 R N 5.479 125.956 120.500 -0.038 0.000 2.643 94 R HA 0.333 4.795 4.340 0.203 0.000 0.270 94 R C -0.439 175.868 176.300 0.012 0.000 1.061 94 R CA -0.529 55.543 56.100 -0.047 0.000 1.107 94 R CB 0.731 31.009 30.300 -0.036 0.000 0.999 94 R HN 0.442 nan 8.270 nan 0.000 0.460 102 S N 1.435 117.156 115.700 0.035 0.000 2.489 102 S HA 0.011 4.603 4.470 0.203 0.000 0.228 102 S C 0.880 175.503 174.600 0.037 0.000 0.995 102 S CA 0.352 58.571 58.200 0.031 0.000 0.934 102 S CB -0.582 62.636 63.200 0.031 0.000 0.771 102 S HN 0.727 nan 8.310 nan 0.000 0.522 103 N N 1.501 120.239 118.700 0.063 0.000 2.383 103 N HA 0.155 5.017 4.740 0.203 0.000 0.192 103 N C 1.250 176.752 175.510 -0.014 0.000 1.141 103 N CA 0.425 53.518 53.050 0.072 0.000 0.851 103 N CB 0.186 38.818 38.487 0.241 0.000 0.976 103 N HN 0.451 nan 8.380 nan 0.000 0.465 104 S N 1.304 117.001 115.700 -0.006 0.000 2.402 104 S HA -0.028 4.564 4.470 0.203 0.000 0.229 104 S C 1.770 176.337 174.600 -0.055 0.000 1.021 104 S CA 1.025 59.211 58.200 -0.024 0.000 0.974 104 S CB 0.175 63.372 63.200 -0.006 0.000 0.800 104 S HN 0.252 nan 8.310 nan 0.000 0.484 105 K N 0.476 120.845 120.400 -0.052 0.000 2.097 105 K HA -0.058 4.383 4.320 0.203 0.000 0.206 105 K C 2.107 178.647 176.600 -0.100 0.000 1.049 105 K CA 1.375 57.627 56.287 -0.058 0.000 0.933 105 K CB -0.337 32.140 32.500 -0.038 0.000 0.717 105 K HN 0.373 nan 8.250 nan 0.000 0.442 106 L N 1.161 122.292 121.223 -0.154 0.000 2.027 106 L HA -0.137 4.325 4.340 0.203 0.000 0.206 106 L C 2.055 178.743 176.870 -0.303 0.000 1.074 106 L CA 1.115 55.807 54.840 -0.247 0.000 0.745 106 L CB -0.106 41.725 42.059 -0.380 0.000 0.898 106 L HN 0.097 nan 8.230 nan 0.000 0.433 107 L N -0.381 120.674 121.223 -0.279 0.000 2.079 107 L HA -0.234 4.228 4.340 0.203 0.000 0.210 107 L C 2.509 179.272 176.870 -0.178 0.000 1.081 107 L CA 1.527 56.227 54.840 -0.234 0.000 0.752 107 L CB -0.582 41.407 42.059 -0.116 0.000 0.896 107 L HN 0.329 nan 8.230 nan 0.000 0.433 108 E N -0.427 119.698 120.200 -0.125 0.000 2.106 108 E HA -0.253 4.219 4.350 0.203 0.000 0.192 108 E C 2.083 178.624 176.600 -0.099 0.000 0.984 108 E CA 0.985 57.332 56.400 -0.088 0.000 0.806 108 E CB 0.003 29.669 29.700 -0.055 0.000 0.750 108 E HN 0.459 nan 8.360 nan 0.000 0.458 109 E N 0.598 120.725 120.200 -0.121 0.000 2.072 109 E HA -0.156 4.315 4.350 0.203 0.000 0.191 109 E C 2.127 178.624 176.600 -0.171 0.000 0.985 109 E CA 0.920 57.255 56.400 -0.109 0.000 0.801 109 E CB 0.242 29.886 29.700 -0.094 0.000 0.750 109 E HN 0.048 nan 8.360 nan 0.000 0.452 110 V N 1.338 121.084 119.914 -0.281 0.000 2.343 110 V HA -0.256 3.986 4.120 0.203 0.000 0.247 110 V C 2.480 178.427 176.094 -0.245 0.000 1.051 110 V CA 1.731 63.801 62.300 -0.384 0.000 1.036 110 V CB -0.776 30.569 31.823 -0.797 0.000 0.654 110 V HN 0.394 nan 8.190 nan 0.000 0.451 111 A N -0.395 122.316 122.820 -0.180 0.000 1.978 111 A HA -0.147 4.295 4.320 0.203 0.000 0.220 111 A C 2.374 179.908 177.584 -0.084 0.000 1.170 111 A CA 2.095 54.070 52.037 -0.103 0.000 0.636 111 A CB -0.514 18.442 19.000 -0.073 0.000 0.810 111 A HN 0.357 nan 8.150 nan 0.000 0.448 112 V N -0.235 119.620 119.914 -0.098 0.000 2.302 112 V HA -0.173 4.069 4.120 0.203 0.000 0.243 112 V C 2.511 178.511 176.094 -0.157 0.000 1.036 112 V CA 1.649 63.891 62.300 -0.096 0.000 1.020 112 V CB -0.719 31.067 31.823 -0.062 0.000 0.657 112 V HN 0.566 nan 8.190 nan 0.000 0.453 113 L N 0.755 121.857 121.223 -0.202 0.000 2.081 113 L HA -0.264 4.198 4.340 0.203 0.000 0.212 113 L C 2.627 179.423 176.870 -0.123 0.000 1.080 113 L CA 2.349 57.052 54.840 -0.228 0.000 0.754 113 L CB -0.774 41.171 42.059 -0.189 0.000 0.893 113 L HN 0.493 nan 8.230 nan 0.000 0.433 114 K N -0.610 119.742 120.400 -0.079 0.000 2.211 114 K HA -0.153 4.289 4.320 0.203 0.000 0.203 114 K C 1.997 178.609 176.600 0.021 0.000 1.050 114 K CA 1.024 57.306 56.287 -0.008 0.000 0.945 114 K CB -0.207 32.294 32.500 0.001 0.000 0.732 114 K HN 0.138 nan 8.250 nan 0.000 0.451 115 L N 1.649 122.871 121.223 -0.002 0.000 2.179 115 L HA 0.115 4.577 4.340 0.203 0.000 0.208 115 L C 0.829 177.737 176.870 0.064 0.000 1.096 115 L CA 0.836 55.694 54.840 0.032 0.000 0.779 115 L CB -0.718 41.346 42.059 0.008 0.000 0.922 115 L HN 0.269 nan 8.230 nan 0.000 0.443 116 L N 1.674 122.909 121.223 0.020 0.000 2.745 116 L HA -0.083 4.379 4.340 0.203 0.000 0.273 116 L C -0.223 176.685 176.870 0.064 0.000 1.156 116 L CA 0.391 55.261 54.840 0.049 0.000 0.982 116 L CB -0.350 41.639 42.059 -0.118 0.000 1.295 116 L HN 0.111 nan 8.230 nan 0.000 0.483 117 D N 2.983 123.410 120.400 0.045 0.000 2.429 117 D HA 0.230 4.992 4.640 0.203 0.000 0.255 117 D C -0.942 175.263 176.300 -0.158 0.000 1.257 117 D CA -0.266 53.764 54.000 0.051 0.000 0.890 117 D CB 0.426 41.318 40.800 0.154 0.000 1.267 117 D HN 0.414 nan 8.370 nan 0.000 0.521 118 H N 2.260 121.113 119.070 -0.361 0.000 3.038 118 H HA 0.279 4.954 4.556 0.198 0.000 0.362 118 H C -2.294 172.689 175.328 -0.574 0.000 1.167 118 H CA -1.544 54.120 56.048 -0.640 0.000 1.197 118 H CB 2.455 31.661 29.762 -0.927 0.000 1.840 118 H HN 0.008 nan 8.280 nan 0.000 0.540 119 P HA -0.072 nan 4.420 nan 0.000 0.218 119 P C 0.100 177.312 177.300 -0.148 0.000 1.146 119 P CA 1.425 64.147 63.100 -0.631 0.000 0.813 119 P CB 0.281 31.563 31.700 -0.696 0.000 0.778 120 N N -1.470 117.325 118.700 0.159 0.000 2.235 120 N HA 0.211 5.073 4.740 0.203 0.000 0.209 120 N C 0.001 175.502 175.510 -0.014 0.000 1.122 120 N CA -0.087 53.000 53.050 0.061 0.000 0.845 120 N CB 0.223 38.749 38.487 0.064 0.000 1.004 120 N HN 0.140 nan 8.380 nan 0.000 0.499 121 I N 1.171 121.746 120.570 0.009 0.000 2.608 121 I HA 0.299 4.591 4.170 0.203 0.000 0.295 121 I C 0.209 176.375 176.117 0.082 0.000 1.049 121 I CA -1.375 59.953 61.300 0.047 0.000 1.063 121 I CB 1.821 39.840 38.000 0.032 0.000 1.248 121 I HN 0.012 nan 8.210 nan 0.000 0.424 122 M N 3.418 123.124 119.600 0.177 0.000 2.247 122 M HA 0.169 4.770 4.480 0.203 0.000 0.318 122 M C -0.475 175.960 176.300 0.226 0.000 1.054 122 M CA 0.692 56.175 55.300 0.305 0.000 1.117 122 M CB 0.348 33.174 32.600 0.377 0.000 1.515 122 M HN 0.477 nan 8.290 nan 0.000 0.442 123 K N 2.476 123.052 120.400 0.293 0.000 2.292 123 K HA 0.540 4.981 4.320 0.203 0.000 0.257 123 K C -1.950 174.741 176.600 0.152 0.000 0.940 123 K CA -0.882 55.521 56.287 0.193 0.000 0.811 123 K CB 1.622 34.254 32.500 0.221 0.000 1.120 123 K HN 0.777 nan 8.250 nan 0.000 0.428 124 L N 5.261 126.558 121.223 0.125 0.000 2.257 124 L HA 0.210 4.671 4.340 0.203 0.000 0.290 124 L C 0.230 177.212 176.870 0.187 0.000 1.044 124 L CA -0.074 54.846 54.840 0.133 0.000 0.810 124 L CB 0.815 42.921 42.059 0.078 0.000 1.193 124 L HN 0.767 nan 8.230 nan 0.000 0.425 125 Y N 3.191 123.556 120.300 0.108 0.000 2.206 125 Y HA 0.121 4.794 4.550 0.205 0.000 0.292 125 Y C 0.520 176.548 175.900 0.214 0.000 1.123 125 Y CA 1.084 59.262 58.100 0.130 0.000 1.142 125 Y CB 0.456 38.975 38.460 0.099 0.000 1.006 125 Y HN 0.720 nan 8.280 nan 0.000 0.518 126 D N -1.985 118.579 120.400 0.274 0.000 2.615 126 D HA 0.221 4.983 4.640 0.203 0.000 0.267 126 D C -2.292 174.256 176.300 0.414 0.000 1.236 126 D CA -0.528 53.642 54.000 0.283 0.000 0.839 126 D CB 1.552 42.572 40.800 0.367 0.000 1.380 126 D HN -0.121 nan 8.370 nan 0.000 0.433 127 F N 2.884 122.981 119.950 0.246 0.000 2.573 127 F HA 0.656 5.305 4.527 0.203 0.000 0.316 127 F C -1.938 174.057 175.800 0.326 0.000 1.148 127 F CA -0.822 57.303 58.000 0.208 0.000 0.940 127 F CB 0.858 39.930 39.000 0.120 0.000 1.214 127 F HN 0.266 nan 8.300 nan 0.000 0.448 128 F N 3.135 122.870 119.950 -0.358 0.000 2.662 128 F HA 0.820 5.467 4.527 0.201 0.000 0.312 128 F C -1.714 173.939 175.800 -0.245 0.000 1.113 128 F CA -0.994 56.794 58.000 -0.353 0.000 0.951 128 F CB 1.699 40.629 39.000 -0.115 0.000 1.344 128 F HN 0.544 nan 8.300 nan 0.000 0.462 129 E N 0.504 120.696 120.200 -0.013 0.000 2.367 129 E HA 0.540 5.012 4.350 0.203 0.000 0.273 129 E C -2.029 174.608 176.600 0.060 0.000 0.903 129 E CA -0.946 55.440 56.400 -0.024 0.000 0.764 129 E CB 2.863 32.446 29.700 -0.196 0.000 1.252 129 E HN 0.565 nan 8.360 nan 0.000 0.446 130 D N 0.106 120.541 120.400 0.059 0.000 2.621 130 D HA 0.130 4.891 4.640 0.203 0.000 0.255 130 D C 0.671 176.925 176.300 -0.076 0.000 1.122 130 D CA -0.542 53.479 54.000 0.035 0.000 1.096 130 D CB 1.388 42.321 40.800 0.221 0.000 1.282 130 D HN 0.527 nan 8.370 nan 0.000 0.619 131 K N 0.208 120.585 120.400 -0.039 0.000 2.439 131 K HA -0.062 4.380 4.320 0.203 0.000 0.197 131 K C 1.274 177.828 176.600 -0.075 0.000 1.041 131 K CA 1.024 57.280 56.287 -0.052 0.000 0.970 131 K CB 0.584 33.079 32.500 -0.009 0.000 0.773 131 K HN 0.043 nan 8.250 nan 0.000 0.479 132 R N 0.144 120.597 120.500 -0.079 0.000 2.470 132 R HA 0.217 4.678 4.340 0.203 0.000 0.210 132 R C -0.419 175.774 176.300 -0.178 0.000 0.873 132 R CA 0.339 56.383 56.100 -0.094 0.000 1.015 132 R CB 0.675 30.956 30.300 -0.031 0.000 1.348 132 R HN 0.241 nan 8.270 nan 0.000 0.650 133 N N -1.547 117.005 118.700 -0.246 0.000 2.380 133 N HA 0.319 5.181 4.740 0.203 0.000 0.290 133 N C -1.738 173.377 175.510 -0.658 0.000 1.236 133 N CA -0.663 52.117 53.050 -0.449 0.000 0.780 133 N CB 1.587 39.729 38.487 -0.576 0.000 1.438 133 N HN -0.140 nan 8.380 nan 0.000 0.491 134 Y N 0.639 120.641 120.300 -0.497 0.000 2.360 134 Y HA 0.384 5.056 4.550 0.204 0.000 0.337 134 Y C -0.897 174.639 175.900 -0.606 0.000 1.039 134 Y CA -0.286 57.607 58.100 -0.345 0.000 1.109 134 Y CB 0.846 39.292 38.460 -0.023 0.000 1.201 134 Y HN 0.438 nan 8.280 nan 0.000 0.458 135 Y N 3.723 123.926 120.300 -0.163 0.000 2.388 135 Y HA 0.441 5.112 4.550 0.201 0.000 0.328 135 Y C -1.037 174.781 175.900 -0.136 0.000 0.963 135 Y CA -0.896 56.958 58.100 -0.410 0.000 1.240 135 Y CB 0.805 38.496 38.460 -1.282 0.000 1.118 135 Y HN 0.364 nan 8.280 nan 0.000 0.484 136 L N 4.872 126.166 121.223 0.118 0.000 2.270 136 L HA 0.362 4.824 4.340 0.203 0.000 0.286 136 L C -0.445 176.493 176.870 0.112 0.000 1.059 136 L CA -0.348 54.590 54.840 0.163 0.000 0.839 136 L CB 0.784 42.894 42.059 0.084 0.000 1.221 136 L HN 0.390 nan 8.230 nan 0.000 0.431 137 V N 5.139 125.154 119.914 0.169 0.000 2.372 137 V HA 0.336 4.578 4.120 0.203 0.000 0.261 137 V C 0.466 176.657 176.094 0.161 0.000 1.055 137 V CA -0.167 62.218 62.300 0.142 0.000 0.930 137 V CB 0.360 32.338 31.823 0.258 0.000 1.031 137 V HN 0.658 nan 8.190 nan 0.000 0.479 138 M N 3.023 122.665 119.600 0.070 0.000 2.578 138 M HA 0.485 5.086 4.480 0.203 0.000 0.321 138 M C 0.097 176.368 176.300 -0.048 0.000 1.182 138 M CA -0.530 54.798 55.300 0.047 0.000 0.965 138 M CB 1.916 34.537 32.600 0.035 0.000 1.694 138 M HN 0.559 nan 8.290 nan 0.000 0.461 139 E N 0.993 121.133 120.200 -0.100 0.000 2.415 139 E HA 0.053 4.524 4.350 0.203 0.000 0.263 139 E C -1.193 175.030 176.600 -0.628 0.000 0.995 139 E CA -0.289 55.941 56.400 -0.284 0.000 0.915 139 E CB 0.830 30.401 29.700 -0.217 0.000 0.951 139 E HN 0.709 nan 8.360 nan 0.000 0.449 140 C N 6.572 125.593 119.300 -0.465 0.000 2.499 140 C HA 0.291 4.873 4.460 0.203 0.000 0.386 140 C C -1.025 173.690 174.990 -0.457 0.000 1.293 140 C CA -0.453 58.334 59.018 -0.385 0.000 1.884 140 C CB -1.071 26.571 27.740 -0.162 0.000 2.509 140 C HN 0.593 nan 8.230 nan 0.000 0.566 141 Y N 5.212 125.539 120.300 0.046 0.000 2.334 141 Y HA 0.363 5.032 4.550 0.199 0.000 0.336 141 Y C 1.038 176.966 175.900 0.047 0.000 0.960 141 Y CA -0.878 57.251 58.100 0.048 0.000 1.164 141 Y CB 0.929 39.421 38.460 0.054 0.000 1.155 141 Y HN 0.698 nan 8.280 nan 0.000 0.478 142 K N 0.030 120.535 120.400 0.175 0.000 2.372 142 K HA 0.284 4.725 4.320 0.203 0.000 0.200 142 K C 1.154 177.822 176.600 0.112 0.000 1.022 142 K CA 0.373 56.730 56.287 0.116 0.000 1.125 142 K CB 0.382 32.929 32.500 0.078 0.000 0.855 142 K HN 0.776 nan 8.250 nan 0.000 0.524 143 G N 1.211 110.086 108.800 0.126 0.000 2.985 143 G HA2 0.350 4.431 3.960 0.203 0.000 0.209 143 G HA3 0.350 4.431 3.960 0.203 0.000 0.209 143 G C 0.601 175.566 174.900 0.109 0.000 1.165 143 G CA 0.050 45.213 45.100 0.105 0.000 0.776 143 G HN 0.613 nan 8.290 nan 0.000 0.541 144 G N -0.177 108.693 108.800 0.117 0.000 2.760 144 G HA2 -0.175 3.907 3.960 0.203 0.000 0.246 144 G HA3 -0.175 3.907 3.960 0.203 0.000 0.246 144 G C -0.356 174.610 174.900 0.110 0.000 1.359 144 G CA -0.461 44.711 45.100 0.119 0.000 0.861 144 G HN 0.458 nan 8.290 nan 0.000 0.541 145 E N -0.786 119.484 120.200 0.117 0.000 2.345 145 E HA 0.416 4.888 4.350 0.203 0.000 0.259 145 E C 1.433 178.096 176.600 0.106 0.000 1.117 145 E CA -0.527 55.940 56.400 0.111 0.000 0.913 145 E CB 1.280 31.069 29.700 0.148 0.000 1.057 145 E HN 0.527 nan 8.360 nan 0.000 0.432 146 L N 1.925 123.195 121.223 0.079 0.000 2.201 146 L HA -0.104 4.358 4.340 0.203 0.000 0.212 146 L C 1.721 178.645 176.870 0.089 0.000 1.105 146 L CA 1.444 56.319 54.840 0.058 0.000 0.775 146 L CB -0.434 41.616 42.059 -0.015 0.000 0.913 146 L HN 0.681 nan 8.230 nan 0.000 0.440 147 F N 0.523 120.467 119.950 -0.010 0.000 2.126 147 F HA -0.285 4.364 4.527 0.202 0.000 0.299 147 F C 2.078 177.851 175.800 -0.044 0.000 1.096 147 F CA 2.123 60.122 58.000 -0.002 0.000 1.255 147 F CB -0.273 38.730 39.000 0.005 0.000 0.997 147 F HN 0.231 nan 8.300 nan 0.000 0.479 148 D N 0.369 120.765 120.400 -0.006 0.000 2.097 148 D HA -0.194 4.568 4.640 0.203 0.000 0.195 148 D C 2.137 178.134 176.300 -0.505 0.000 0.989 148 D CA 1.661 55.499 54.000 -0.269 0.000 0.827 148 D CB -0.614 40.163 40.800 -0.038 0.000 0.966 148 D HN 0.509 nan 8.370 nan 0.000 0.456 149 E N 0.201 120.321 120.200 -0.133 0.000 2.110 149 E HA -0.109 4.363 4.350 0.203 0.000 0.193 149 E C 2.403 179.008 176.600 0.009 0.000 0.988 149 E CA 0.399 56.811 56.400 0.021 0.000 0.804 149 E CB -0.050 29.789 29.700 0.232 0.000 0.745 149 E HN 0.335 nan 8.360 nan 0.000 0.458 150 I N 1.081 121.664 120.570 0.022 0.000 2.226 150 I HA -0.263 4.028 4.170 0.203 0.000 0.245 150 I C 2.219 178.231 176.117 -0.175 0.000 1.100 150 I CA 0.648 61.973 61.300 0.041 0.000 1.374 150 I CB -0.210 37.794 38.000 0.007 0.000 1.057 150 I HN 0.129 nan 8.210 nan 0.000 0.413 151 I N 0.489 120.822 120.570 -0.396 0.000 2.226 151 I HA -0.266 4.026 4.170 0.203 0.000 0.245 151 I C 2.457 178.483 176.117 -0.152 0.000 1.100 151 I CA 1.974 63.067 61.300 -0.346 0.000 1.374 151 I CB -1.680 36.039 38.000 -0.467 0.000 1.057 151 I HN 0.365 nan 8.210 nan 0.000 0.413 152 H N 0.112 119.121 119.070 -0.102 0.000 2.343 152 H HA 0.063 4.740 4.556 0.203 0.000 0.303 152 H C 2.279 177.533 175.328 -0.122 0.000 1.068 152 H CA 0.610 56.606 56.048 -0.086 0.000 1.359 152 H CB 0.160 29.886 29.762 -0.060 0.000 1.402 152 H HN 0.159 nan 8.280 nan 0.000 0.515 153 R N -0.033 120.418 120.500 -0.082 0.000 2.127 153 R HA 0.045 4.507 4.340 0.203 0.000 0.217 153 R C 1.215 177.385 176.300 -0.218 0.000 1.074 153 R CA 0.864 56.819 56.100 -0.242 0.000 0.991 153 R CB 0.026 29.968 30.300 -0.596 0.000 0.895 153 R HN 0.400 nan 8.270 nan 0.000 0.450 154 M N -0.630 118.878 119.600 -0.154 0.000 2.872 154 M HA -0.323 4.278 4.480 0.203 0.000 0.170 154 M C -0.326 175.932 176.300 -0.069 0.000 0.663 154 M CA 2.011 57.256 55.300 -0.091 0.000 0.650 154 M CB -0.983 31.577 32.600 -0.067 0.000 2.358 154 M HN 0.254 nan 8.290 nan 0.000 0.271 155 K N -0.727 119.591 120.400 -0.138 0.000 2.587 155 K HA 0.702 5.144 4.320 0.203 0.000 0.276 155 K C -1.404 175.096 176.600 -0.166 0.000 0.956 155 K CA -0.944 55.310 56.287 -0.056 0.000 0.857 155 K CB 1.332 33.780 32.500 -0.086 0.000 1.431 155 K HN -0.008 nan 8.250 nan 0.000 0.420 156 F N 1.344 121.243 119.950 -0.086 0.000 2.492 156 F HA 0.333 4.982 4.527 0.204 0.000 0.327 156 F C 0.551 176.320 175.800 -0.051 0.000 1.079 156 F CA -0.692 57.276 58.000 -0.054 0.000 0.967 156 F CB 1.780 40.761 39.000 -0.032 0.000 1.169 156 F HN 0.762 nan 8.300 nan 0.000 0.472 157 N N 0.373 119.143 118.700 0.116 0.000 2.354 157 N HA 0.061 4.923 4.740 0.203 0.000 0.246 157 N C 0.406 175.998 175.510 0.136 0.000 1.285 157 N CA -0.382 52.714 53.050 0.076 0.000 0.925 157 N CB 0.447 38.955 38.487 0.035 0.000 1.174 157 N HN 0.677 nan 8.380 nan 0.000 0.478 158 E N -0.640 119.647 120.200 0.144 0.000 2.118 158 E HA -0.166 4.306 4.350 0.203 0.000 0.195 158 E C 1.542 178.209 176.600 0.112 0.000 0.992 158 E CA 1.240 57.802 56.400 0.270 0.000 0.804 158 E CB -0.133 29.787 29.700 0.366 0.000 0.741 158 E HN 0.432 nan 8.360 nan 0.000 0.458 159 V N 1.918 121.838 119.914 0.011 0.000 2.307 159 V HA -0.243 3.999 4.120 0.203 0.000 0.245 159 V C 1.708 177.778 176.094 -0.039 0.000 1.045 159 V CA 1.988 64.242 62.300 -0.078 0.000 1.024 159 V CB -0.441 31.349 31.823 -0.055 0.000 0.651 159 V HN 0.184 nan 8.190 nan 0.000 0.449 160 D N 0.566 120.997 120.400 0.052 0.000 2.117 160 D HA -0.126 4.636 4.640 0.203 0.000 0.197 160 D C 2.217 178.567 176.300 0.083 0.000 0.987 160 D CA 1.690 55.759 54.000 0.114 0.000 0.829 160 D CB -0.418 40.527 40.800 0.242 0.000 0.961 160 D HN 0.436 nan 8.370 nan 0.000 0.460 161 A N 1.000 123.882 122.820 0.104 0.000 1.902 161 A HA -0.030 4.411 4.320 0.203 0.000 0.217 161 A C 2.310 179.926 177.584 0.053 0.000 1.181 161 A CA 2.216 54.281 52.037 0.046 0.000 0.623 161 A CB -0.712 18.397 19.000 0.182 0.000 0.818 161 A HN 0.238 nan 8.150 nan 0.000 0.443 162 A N -0.608 122.190 122.820 -0.035 0.000 1.898 162 A HA 0.022 4.464 4.320 0.203 0.000 0.216 162 A C 2.221 179.712 177.584 -0.155 0.000 1.181 162 A CA 1.707 53.585 52.037 -0.265 0.000 0.620 162 A CB -0.910 17.612 19.000 -0.797 0.000 0.819 162 A HN 0.374 nan 8.150 nan 0.000 0.442 163 V N 0.103 119.945 119.914 -0.120 0.000 2.343 163 V HA -0.276 3.965 4.120 0.203 0.000 0.247 163 V C 2.415 178.472 176.094 -0.062 0.000 1.051 163 V CA 2.130 64.382 62.300 -0.080 0.000 1.036 163 V CB -0.657 31.135 31.823 -0.051 0.000 0.654 163 V HN 0.568 nan 8.190 nan 0.000 0.451 164 I N -0.824 119.704 120.570 -0.070 0.000 2.163 164 I HA -0.212 4.080 4.170 0.203 0.000 0.240 164 I C 2.293 178.363 176.117 -0.078 0.000 1.081 164 I CA 1.570 62.815 61.300 -0.092 0.000 1.353 164 I CB -0.301 37.594 38.000 -0.175 0.000 1.054 164 I HN 0.203 nan 8.210 nan 0.000 0.407 165 I N 0.897 121.433 120.570 -0.056 0.000 2.361 165 I HA -0.307 3.985 4.170 0.203 0.000 0.251 165 I C 2.474 178.584 176.117 -0.012 0.000 1.133 165 I CA 1.587 62.875 61.300 -0.020 0.000 1.413 165 I CB -0.354 37.673 38.000 0.044 0.000 1.073 165 I HN 0.101 nan 8.210 nan 0.000 0.424 166 K N -0.104 120.284 120.400 -0.019 0.000 2.097 166 K HA -0.235 4.206 4.320 0.203 0.000 0.206 166 K C 2.050 178.641 176.600 -0.016 0.000 1.049 166 K CA 1.532 57.810 56.287 -0.016 0.000 0.933 166 K CB -0.048 32.430 32.500 -0.036 0.000 0.717 166 K HN 0.441 nan 8.250 nan 0.000 0.442 167 Q N -0.043 119.740 119.800 -0.028 0.000 2.079 167 Q HA -0.117 4.345 4.340 0.203 0.000 0.200 167 Q C 2.126 178.100 176.000 -0.044 0.000 0.974 167 Q CA 1.550 57.339 55.803 -0.023 0.000 0.840 167 Q CB 0.071 28.787 28.738 -0.036 0.000 0.898 167 Q HN 0.140 nan 8.270 nan 0.000 0.430 168 V N 1.251 121.125 119.914 -0.067 0.000 2.295 168 V HA -0.267 3.975 4.120 0.203 0.000 0.246 168 V C 2.216 178.254 176.094 -0.092 0.000 1.049 168 V CA 1.582 63.824 62.300 -0.096 0.000 1.024 168 V CB -0.583 31.178 31.823 -0.103 0.000 0.648 168 V HN 0.334 nan 8.190 nan 0.000 0.447 169 L N -0.091 121.099 121.223 -0.055 0.000 2.083 169 L HA -0.172 4.290 4.340 0.203 0.000 0.209 169 L C 2.729 179.575 176.870 -0.040 0.000 1.083 169 L CA 1.774 56.589 54.840 -0.040 0.000 0.752 169 L CB -0.606 41.454 42.059 0.000 0.000 0.899 169 L HN 0.375 nan 8.230 nan 0.000 0.433 170 S N -0.075 115.615 115.700 -0.016 0.000 2.356 170 S HA -0.134 4.458 4.470 0.203 0.000 0.223 170 S C 2.049 176.564 174.600 -0.141 0.000 1.032 170 S CA 1.402 59.627 58.200 0.041 0.000 1.005 170 S CB -0.451 62.837 63.200 0.147 0.000 0.867 170 S HN 0.521 nan 8.310 nan 0.000 0.449 171 G N 0.810 109.427 108.800 -0.306 0.000 2.446 171 G HA2 -0.157 3.925 3.960 0.203 0.000 0.217 171 G HA3 -0.157 3.925 3.960 0.203 0.000 0.217 171 G C 1.482 176.240 174.900 -0.237 0.000 1.168 171 G CA 1.212 46.001 45.100 -0.518 0.000 0.771 171 G HN 0.477 nan 8.290 nan 0.000 0.551 172 V N 0.804 120.606 119.914 -0.186 0.000 2.427 172 V HA -0.153 4.089 4.120 0.203 0.000 0.248 172 V C 3.125 179.039 176.094 -0.300 0.000 1.051 172 V CA 2.226 64.365 62.300 -0.268 0.000 1.048 172 V CB -0.843 30.798 31.823 -0.302 0.000 0.666 172 V HN 0.374 nan 8.190 nan 0.000 0.456 173 T N -0.687 113.798 114.554 -0.115 0.000 2.720 173 T HA -0.261 4.210 4.350 0.203 0.000 0.268 173 T C 1.733 176.503 174.700 0.116 0.000 1.037 173 T CA 2.300 64.410 62.100 0.016 0.000 1.144 173 T CB -0.374 68.530 68.868 0.060 0.000 0.864 173 T HN 0.640 nan 8.240 nan 0.000 0.444 174 Y N 1.626 121.920 120.300 -0.011 0.000 2.145 174 Y HA -0.070 4.581 4.550 0.169 0.000 0.286 174 Y C 2.019 178.022 175.900 0.173 0.000 1.145 174 Y CA 1.145 59.302 58.100 0.096 0.000 1.148 174 Y CB -0.479 37.975 38.460 -0.010 0.000 0.981 174 Y HN 0.108 nan 8.280 nan 0.000 0.507 175 L N -0.481 120.846 121.223 0.172 0.000 1.989 175 L HA -0.309 4.153 4.340 0.203 0.000 0.211 175 L C 2.488 179.539 176.870 0.301 0.000 1.071 175 L CA 2.057 57.012 54.840 0.191 0.000 0.749 175 L CB -0.947 41.275 42.059 0.272 0.000 0.890 175 L HN 0.388 nan 8.230 nan 0.000 0.431 176 H N -0.615 118.590 119.070 0.226 0.000 2.387 176 H HA -0.198 4.479 4.556 0.201 0.000 0.299 176 H C 2.227 177.685 175.328 0.217 0.000 1.090 176 H CA 1.085 57.329 56.048 0.326 0.000 1.332 176 H CB 0.134 30.045 29.762 0.249 0.000 1.386 176 H HN 0.216 nan 8.280 nan 0.000 0.516 177 K N 0.306 120.835 120.400 0.214 0.000 2.283 177 K HA -0.100 4.341 4.320 0.203 0.000 0.202 177 K C 0.906 177.393 176.600 -0.188 0.000 1.048 177 K CA 0.884 57.181 56.287 0.016 0.000 0.948 177 K CB 0.223 32.709 32.500 -0.023 0.000 0.742 177 K HN 0.491 nan 8.250 nan 0.000 0.458 178 H N -0.245 118.728 119.070 -0.163 0.000 2.505 178 H HA 0.124 4.782 4.556 0.171 0.000 0.289 178 H C -0.302 174.897 175.328 -0.215 0.000 1.052 178 H CA -0.055 55.863 56.048 -0.216 0.000 1.156 178 H CB 0.270 29.826 29.762 -0.344 0.000 1.507 178 H HN 0.226 nan 8.280 nan 0.000 0.548 179 N N 0.627 119.183 118.700 -0.241 0.000 2.725 179 N HA -0.176 4.686 4.740 0.203 0.000 0.249 179 N C -1.017 174.162 175.510 -0.550 0.000 1.103 179 N CA 0.520 53.080 53.050 -0.817 0.000 0.707 179 N CB -1.342 36.676 38.487 -0.781 0.000 1.043 179 N HN 0.392 nan 8.380 nan 0.000 0.553 180 I N -0.500 120.103 120.570 0.056 0.000 2.404 180 I HA 0.443 4.734 4.170 0.203 0.000 0.293 180 I C 0.000 176.474 176.117 0.594 0.000 0.992 180 I CA -0.993 60.478 61.300 0.285 0.000 1.149 180 I CB 1.864 40.006 38.000 0.237 0.000 1.315 180 I HN -0.148 nan 8.210 nan 0.000 0.446 181 V N 5.761 125.992 119.914 0.530 0.000 2.459 181 V HA 0.269 4.511 4.120 0.203 0.000 0.295 181 V C 0.780 177.062 176.094 0.314 0.000 1.029 181 V CA -0.140 62.421 62.300 0.435 0.000 0.874 181 V CB 1.442 33.419 31.823 0.257 0.000 0.985 181 V HN 0.825 nan 8.190 nan 0.000 0.438 182 H N 6.027 125.203 119.070 0.177 0.000 2.333 182 H HA 0.049 4.726 4.556 0.201 0.000 0.302 182 H C 1.500 176.811 175.328 -0.027 0.000 1.075 182 H CA 2.050 58.088 56.048 -0.017 0.000 1.348 182 H CB 0.369 30.036 29.762 -0.158 0.000 1.393 182 H HN 0.835 nan 8.280 nan 0.000 0.509 183 R N -0.703 119.903 120.500 0.177 0.000 3.922 183 R HA -0.183 4.279 4.340 0.203 0.000 0.447 183 R C -0.432 175.921 176.300 0.087 0.000 1.035 183 R CA 1.255 57.407 56.100 0.087 0.000 1.289 183 R CB -1.535 28.793 30.300 0.046 0.000 1.906 183 R HN 0.312 nan 8.270 nan 0.000 0.540 184 D N 0.418 120.971 120.400 0.255 0.000 2.908 184 D HA 0.262 5.024 4.640 0.203 0.000 0.361 184 D C -0.684 175.660 176.300 0.073 0.000 1.416 184 D CA -0.195 53.892 54.000 0.146 0.000 0.796 184 D CB 0.325 41.153 40.800 0.046 0.000 1.185 184 D HN 0.089 nan 8.370 nan 0.000 0.451 185 L N 1.807 122.988 121.223 -0.069 0.000 2.360 185 L HA 0.352 4.814 4.340 0.203 0.000 0.276 185 L C 0.502 177.161 176.870 -0.351 0.000 1.121 185 L CA 0.297 54.948 54.840 -0.315 0.000 0.845 185 L CB 0.366 42.253 42.059 -0.287 0.000 1.143 185 L HN 0.072 nan 8.230 nan 0.000 0.452 186 K N 2.043 122.170 120.400 -0.455 0.000 2.642 186 K HA 0.383 4.825 4.320 0.203 0.000 0.290 186 K C -2.821 173.559 176.600 -0.366 0.000 1.006 186 K CA -1.504 54.332 56.287 -0.752 0.000 0.869 186 K CB 1.197 33.062 32.500 -1.057 0.000 1.499 186 K HN -0.108 nan 8.250 nan 0.000 0.403 187 P HA -0.159 nan 4.420 nan 0.000 0.219 187 P C 0.274 177.594 177.300 0.033 0.000 1.146 187 P CA 1.303 64.392 63.100 -0.019 0.000 0.808 187 P CB 0.161 31.944 31.700 0.138 0.000 0.779 188 E N -0.895 119.294 120.200 -0.018 0.000 2.150 188 E HA -0.098 4.374 4.350 0.203 0.000 0.193 188 E C 1.049 177.621 176.600 -0.045 0.000 0.985 188 E CA 0.838 57.207 56.400 -0.052 0.000 0.814 188 E CB -0.655 28.936 29.700 -0.181 0.000 0.752 188 E HN 0.235 nan 8.360 nan 0.000 0.466 189 N N 0.067 118.716 118.700 -0.085 0.000 2.276 189 N HA 0.135 4.996 4.740 0.203 0.000 0.212 189 N C -0.843 174.613 175.510 -0.091 0.000 1.127 189 N CA 0.194 53.201 53.050 -0.072 0.000 0.834 189 N CB 0.483 38.920 38.487 -0.083 0.000 1.014 189 N HN 0.093 nan 8.380 nan 0.000 0.491 190 L N 1.195 122.375 121.223 -0.071 0.000 2.377 190 L HA 0.456 4.917 4.340 0.203 0.000 0.270 190 L C -0.475 176.379 176.870 -0.026 0.000 0.991 190 L CA -0.365 54.430 54.840 -0.074 0.000 0.851 190 L CB 1.774 43.772 42.059 -0.102 0.000 1.218 190 L HN -0.222 nan 8.230 nan 0.000 0.420 191 L N 3.541 124.749 121.223 -0.026 0.000 2.360 191 L HA 0.522 4.984 4.340 0.203 0.000 0.271 191 L C -0.480 176.369 176.870 -0.035 0.000 1.057 191 L CA -0.884 53.962 54.840 0.010 0.000 0.803 191 L CB 1.913 44.021 42.059 0.082 0.000 1.207 191 L HN 0.393 nan 8.230 nan 0.000 0.445 192 L N 1.404 122.640 121.223 0.022 0.000 2.292 192 L HA 0.148 4.610 4.340 0.203 0.000 0.284 192 L C 1.199 178.094 176.870 0.042 0.000 1.065 192 L CA 0.163 55.011 54.840 0.014 0.000 0.806 192 L CB 1.351 43.440 42.059 0.049 0.000 1.175 192 L HN 0.606 nan 8.230 nan 0.000 0.431 193 E N 1.577 121.777 120.200 0.001 0.000 2.038 193 E HA -0.146 4.326 4.350 0.203 0.000 0.195 193 E C 0.635 177.332 176.600 0.162 0.000 1.000 193 E CA 1.462 57.923 56.400 0.101 0.000 0.803 193 E CB 0.263 29.995 29.700 0.054 0.000 0.750 193 E HN 0.555 nan 8.360 nan 0.000 0.448 194 S N -2.211 113.549 115.700 0.101 0.000 2.732 194 S HA 0.423 5.015 4.470 0.203 0.000 0.293 194 S C -0.120 174.524 174.600 0.074 0.000 1.159 194 S CA -0.739 57.515 58.200 0.090 0.000 0.847 194 S CB 1.435 64.680 63.200 0.075 0.000 1.169 194 S HN 0.030 nan 8.310 nan 0.000 0.501 195 K N 0.944 121.383 120.400 0.065 0.000 2.444 195 K HA 0.330 4.772 4.320 0.203 0.000 0.193 195 K C 0.063 176.692 176.600 0.047 0.000 1.024 195 K CA 0.313 56.635 56.287 0.058 0.000 1.077 195 K CB -0.165 32.366 32.500 0.052 0.000 0.833 195 K HN 0.581 nan 8.250 nan 0.000 0.517 196 E N 0.385 120.612 120.200 0.045 0.000 2.404 196 E HA -0.043 4.429 4.350 0.203 0.000 0.261 196 E C 0.670 177.291 176.600 0.036 0.000 1.074 196 E CA 0.002 56.424 56.400 0.037 0.000 0.917 196 E CB 0.828 30.550 29.700 0.036 0.000 0.965 196 E HN 0.025 nan 8.360 nan 0.000 0.433 197 K N 1.496 121.914 120.400 0.029 0.000 2.015 197 K HA -0.233 4.209 4.320 0.203 0.000 0.216 197 K C 0.421 177.039 176.600 0.030 0.000 1.052 197 K CA 1.914 58.218 56.287 0.027 0.000 0.937 197 K CB 0.073 32.585 32.500 0.019 0.000 0.719 197 K HN 0.406 nan 8.250 nan 0.000 0.446 198 D N 0.026 120.442 120.400 0.026 0.000 2.358 198 D HA 0.142 4.903 4.640 0.203 0.000 0.224 198 D C -0.657 175.657 176.300 0.023 0.000 1.123 198 D CA 0.090 54.104 54.000 0.023 0.000 0.833 198 D CB 0.287 41.098 40.800 0.018 0.000 0.946 198 D HN 0.288 nan 8.370 nan 0.000 0.505 199 A N 0.638 123.476 122.820 0.029 0.000 2.584 199 A HA 0.039 4.481 4.320 0.203 0.000 0.239 199 A C 0.324 177.913 177.584 0.010 0.000 1.043 199 A CA -0.065 51.989 52.037 0.028 0.000 0.756 199 A CB -0.004 19.020 19.000 0.040 0.000 0.963 199 A HN 0.182 nan 8.150 nan 0.000 0.511 200 L N 2.947 124.168 121.223 -0.004 0.000 2.461 200 L HA 0.131 4.593 4.340 0.203 0.000 0.272 200 L C 0.597 177.425 176.870 -0.071 0.000 1.197 200 L CA 0.217 55.037 54.840 -0.034 0.000 0.836 200 L CB 0.410 42.446 42.059 -0.039 0.000 1.105 200 L HN 0.520 nan 8.230 nan 0.000 0.477 201 I N 3.706 124.230 120.570 -0.077 0.000 2.474 201 I HA 0.164 4.456 4.170 0.203 0.000 0.287 201 I C 0.145 176.171 176.117 -0.151 0.000 1.048 201 I CA -0.281 60.959 61.300 -0.100 0.000 1.383 201 I CB 0.663 38.614 38.000 -0.083 0.000 1.412 201 I HN 0.439 nan 8.210 nan 0.000 0.531 202 K N 7.222 127.498 120.400 -0.207 0.000 2.413 202 K HA 0.521 4.963 4.320 0.203 0.000 0.257 202 K C -0.578 175.948 176.600 -0.125 0.000 0.946 202 K CA -0.669 55.461 56.287 -0.261 0.000 0.823 202 K CB 2.376 34.464 32.500 -0.688 0.000 1.109 202 K HN 0.445 nan 8.250 nan 0.000 0.427 203 I N 2.730 123.273 120.570 -0.044 0.000 2.471 203 I HA 0.121 4.412 4.170 0.203 0.000 0.286 203 I C 0.504 176.732 176.117 0.186 0.000 1.079 203 I CA -0.349 60.948 61.300 -0.006 0.000 1.398 203 I CB 0.890 38.869 38.000 -0.035 0.000 1.403 203 I HN 0.149 nan 8.210 nan 0.000 0.530 204 V N 5.446 125.443 119.914 0.139 0.000 3.164 204 V HA 0.407 4.648 4.120 0.203 0.000 0.313 204 V C -0.704 175.505 176.094 0.192 0.000 1.188 204 V CA -0.332 62.126 62.300 0.264 0.000 1.058 204 V CB 2.077 34.020 31.823 0.200 0.000 1.110 204 V HN 0.915 nan 8.190 nan 0.000 0.453 205 D N 0.963 121.493 120.400 0.216 0.000 3.908 205 D HA -0.205 4.557 4.640 0.203 0.000 0.237 205 D C -0.409 175.807 176.300 -0.139 0.000 1.091 205 D CA 0.830 54.883 54.000 0.087 0.000 1.147 205 D CB -0.793 40.028 40.800 0.035 0.000 0.857 205 D HN 0.475 nan 8.370 nan 0.000 0.410 206 F N 0.244 120.146 119.950 -0.081 0.000 2.639 206 F HA 0.293 4.946 4.527 0.210 0.000 0.300 206 F C 2.251 177.955 175.800 -0.161 0.000 1.109 206 F CA 0.155 58.041 58.000 -0.191 0.000 1.335 206 F CB 0.653 39.602 39.000 -0.086 0.000 1.014 206 F HN 0.380 nan 8.300 nan 0.000 0.537 207 G N 0.251 109.032 108.800 -0.031 0.000 2.450 207 G HA2 -0.189 3.892 3.960 0.203 0.000 0.220 207 G HA3 -0.189 3.892 3.960 0.203 0.000 0.220 207 G C 1.405 176.270 174.900 -0.057 0.000 1.130 207 G CA 0.687 45.766 45.100 -0.035 0.000 0.760 207 G HN 0.399 nan 8.290 nan 0.000 0.557 208 L N 1.534 122.688 121.223 -0.115 0.000 2.667 208 L HA 0.205 4.667 4.340 0.203 0.000 0.232 208 L C 1.469 178.290 176.870 -0.080 0.000 1.138 208 L CA -0.204 54.584 54.840 -0.086 0.000 0.921 208 L CB 0.078 42.087 42.059 -0.082 0.000 1.180 208 L HN 0.244 nan 8.230 nan 0.000 0.487 209 S N 0.569 116.207 115.700 -0.103 0.000 2.580 209 S HA 0.591 5.183 4.470 0.203 0.000 0.266 209 S C -0.004 174.635 174.600 0.065 0.000 1.354 209 S CA -0.128 58.066 58.200 -0.009 0.000 1.008 209 S CB 1.628 64.903 63.200 0.124 0.000 0.898 209 S HN 0.202 nan 8.310 nan 0.000 0.555 210 A N 0.615 123.509 122.820 0.123 0.000 2.594 210 A HA 0.623 5.065 4.320 0.203 0.000 0.295 210 A C -1.023 176.647 177.584 0.143 0.000 1.071 210 A CA -0.815 51.290 52.037 0.114 0.000 0.685 210 A CB 1.336 20.405 19.000 0.115 0.000 1.285 210 A HN 0.962 nan 8.150 nan 0.000 0.405 211 V N 2.520 122.478 119.914 0.073 0.000 2.385 211 V HA 0.464 4.706 4.120 0.203 0.000 0.269 211 V C -0.243 175.867 176.094 0.026 0.000 1.043 211 V CA 0.032 62.334 62.300 0.003 0.000 0.906 211 V CB -0.111 31.685 31.823 -0.044 0.000 0.995 211 V HN 0.759 nan 8.190 nan 0.000 0.467 212 F N 2.807 122.754 119.950 -0.005 0.000 2.408 212 F HA 0.833 5.484 4.527 0.207 0.000 0.325 212 F C 0.063 175.840 175.800 -0.038 0.000 1.082 212 F CA -1.070 56.908 58.000 -0.038 0.000 1.032 212 F CB 0.945 39.911 39.000 -0.056 0.000 1.259 212 F HN 0.383 nan 8.300 nan 0.000 0.503 213 E N 0.720 121.013 120.200 0.155 0.000 2.199 213 E HA 0.262 4.733 4.350 0.203 0.000 0.269 213 E C -0.356 176.343 176.600 0.166 0.000 0.899 213 E CA -0.671 55.766 56.400 0.061 0.000 0.772 213 E CB 1.718 31.427 29.700 0.015 0.000 1.155 213 E HN 0.729 nan 8.360 nan 0.000 0.408 214 N N 1.285 120.056 118.700 0.117 0.000 2.364 214 N HA -0.212 4.649 4.740 0.203 0.000 0.183 214 N C 1.154 176.697 175.510 0.056 0.000 1.022 214 N CA 1.017 54.138 53.050 0.118 0.000 0.883 214 N CB 0.081 38.615 38.487 0.078 0.000 0.965 214 N HN 0.408 nan 8.380 nan 0.000 0.438 215 Q N -0.289 119.530 119.800 0.031 0.000 2.356 215 Q HA 0.229 4.691 4.340 0.203 0.000 0.205 215 Q C 0.058 176.055 176.000 -0.005 0.000 0.901 215 Q CA 0.490 56.298 55.803 0.009 0.000 0.938 215 Q CB 0.500 29.239 28.738 0.002 0.000 1.081 215 Q HN 0.035 nan 8.270 nan 0.000 0.517 216 K N 0.744 121.142 120.400 -0.004 0.000 2.378 216 K HA 0.349 4.791 4.320 0.203 0.000 0.252 216 K C -0.945 175.619 176.600 -0.060 0.000 0.931 216 K CA -0.760 55.509 56.287 -0.030 0.000 0.794 216 K CB 1.125 33.608 32.500 -0.027 0.000 1.181 216 K HN -0.151 nan 8.250 nan 0.000 0.425 217 K N 3.459 123.798 120.400 -0.102 0.000 2.144 217 K HA 0.280 4.721 4.320 0.203 0.000 0.270 217 K C 0.219 176.660 176.600 -0.266 0.000 1.005 217 K CA -0.323 55.854 56.287 -0.184 0.000 0.932 217 K CB 1.080 33.483 32.500 -0.162 0.000 1.021 217 K HN 0.610 nan 8.250 nan 0.000 0.462 218 M N 1.901 121.199 119.600 -0.504 0.000 2.255 218 M HA 0.145 4.747 4.480 0.203 0.000 0.336 218 M C 1.215 177.131 176.300 -0.640 0.000 1.135 218 M CA 0.335 55.258 55.300 -0.628 0.000 1.145 218 M CB 0.845 32.908 32.600 -0.894 0.000 1.473 218 M HN 0.387 nan 8.290 nan 0.000 0.462 219 K N 0.240 120.466 120.400 -0.290 0.000 2.435 219 K HA 0.141 4.583 4.320 0.203 0.000 0.199 219 K C -0.149 176.499 176.600 0.080 0.000 1.153 219 K CA 0.055 56.293 56.287 -0.081 0.000 0.974 219 K CB 0.683 33.147 32.500 -0.059 0.000 0.997 219 K HN 0.625 nan 8.250 nan 0.000 0.547 220 E N 2.736 122.997 120.200 0.100 0.000 2.328 220 E HA -0.026 4.446 4.350 0.203 0.000 0.265 220 E C -0.422 176.286 176.600 0.181 0.000 1.057 220 E CA -0.026 56.448 56.400 0.123 0.000 0.916 220 E CB 0.513 30.263 29.700 0.084 0.000 0.993 220 E HN 0.022 nan 8.360 nan 0.000 0.446 221 R N 5.700 126.245 120.500 0.075 0.000 2.441 221 R HA 0.176 4.638 4.340 0.203 0.000 0.300 221 R C -0.922 175.359 176.300 -0.032 0.000 1.284 221 R CA 0.058 56.155 56.100 -0.005 0.000 1.069 221 R CB -0.209 30.075 30.300 -0.026 0.000 1.087 221 R HN 0.458 nan 8.270 nan 0.000 0.519 222 L N 3.127 124.313 121.223 -0.061 0.000 2.388 222 L HA 0.756 5.218 4.340 0.203 0.000 0.264 222 L C 0.415 177.238 176.870 -0.078 0.000 0.998 222 L CA -0.602 54.208 54.840 -0.049 0.000 0.817 222 L CB 2.464 44.517 42.059 -0.011 0.000 1.338 222 L HN 0.850 nan 8.230 nan 0.000 0.414 223 G N 0.685 109.458 108.800 -0.045 0.000 2.291 223 G HA2 0.143 4.225 3.960 0.203 0.000 0.249 223 G HA3 0.143 4.225 3.960 0.203 0.000 0.249 223 G C -1.353 173.552 174.900 0.010 0.000 1.340 223 G CA -0.583 44.506 45.100 -0.018 0.000 1.017 223 G HN 0.460 nan 8.290 nan 0.000 0.470 224 T N 0.818 115.415 114.554 0.071 0.000 2.848 224 T HA 0.642 5.113 4.350 0.203 0.000 0.285 224 T C 1.447 176.215 174.700 0.114 0.000 0.995 224 T CA 0.774 62.944 62.100 0.118 0.000 0.970 224 T CB 1.477 70.483 68.868 0.229 0.000 0.976 224 T HN 1.764 nan 8.240 nan 0.000 0.441 225 A N 2.364 125.173 122.820 -0.019 0.000 1.906 225 A HA -0.235 4.206 4.320 0.203 0.000 0.222 225 A C 1.680 179.225 177.584 -0.065 0.000 1.282 225 A CA 2.135 54.108 52.037 -0.106 0.000 0.675 225 A CB -1.168 17.691 19.000 -0.235 0.000 0.838 225 A HN 0.874 nan 8.150 nan 0.000 0.469 226 Y N -1.854 118.391 120.300 -0.091 0.000 2.242 226 Y HA -0.147 4.525 4.550 0.202 0.000 0.291 226 Y C 2.162 177.858 175.900 -0.340 0.000 1.137 226 Y CA 1.392 59.304 58.100 -0.314 0.000 1.181 226 Y CB -0.782 37.251 38.460 -0.713 0.000 0.989 226 Y HN 0.515 nan 8.280 nan 0.000 0.527 227 Y N -1.320 119.141 120.300 0.267 0.000 2.497 227 Y HA 0.188 4.860 4.550 0.204 0.000 0.265 227 Y C 1.013 177.049 175.900 0.228 0.000 1.111 227 Y CA -0.954 57.284 58.100 0.231 0.000 1.288 227 Y CB -0.009 38.542 38.460 0.153 0.000 1.082 227 Y HN -0.108 nan 8.280 nan 0.000 0.536 228 I N 1.690 122.374 120.570 0.189 0.000 2.752 228 I HA 0.100 4.391 4.170 0.203 0.000 0.289 228 I C 0.547 176.490 176.117 -0.289 0.000 1.197 228 I CA -0.199 61.080 61.300 -0.035 0.000 1.432 228 I CB 0.389 38.324 38.000 -0.109 0.000 1.359 228 I HN 0.164 nan 8.210 nan 0.000 0.571 229 A N 8.769 131.271 122.820 -0.530 0.000 2.388 229 A HA 0.377 4.819 4.320 0.203 0.000 0.257 229 A C -1.768 175.238 177.584 -0.963 0.000 1.095 229 A CA -1.167 50.173 52.037 -1.162 0.000 0.791 229 A CB -0.028 18.540 19.000 -0.720 0.000 1.029 229 A HN 0.664 nan 8.150 nan 0.000 0.489 230 P HA -0.184 nan 4.420 nan 0.000 0.218 230 P C 1.242 178.222 177.300 -0.534 0.000 1.148 230 P CA 1.496 64.167 63.100 -0.715 0.000 0.822 230 P CB 0.145 31.423 31.700 -0.704 0.000 0.784 231 E N -0.066 119.791 120.200 -0.571 0.000 2.268 231 E HA -0.078 4.394 4.350 0.203 0.000 0.195 231 E C 1.700 178.164 176.600 -0.226 0.000 0.995 231 E CA 1.039 57.235 56.400 -0.340 0.000 0.836 231 E CB -1.288 28.247 29.700 -0.275 0.000 0.763 231 E HN 0.110 nan 8.360 nan 0.000 0.491 232 V N 1.146 120.806 119.914 -0.424 0.000 2.379 232 V HA -0.205 4.037 4.120 0.203 0.000 0.245 232 V C 2.442 178.382 176.094 -0.256 0.000 1.044 232 V CA 1.119 63.093 62.300 -0.544 0.000 1.036 232 V CB -0.504 30.841 31.823 -0.797 0.000 0.664 232 V HN 0.151 nan 8.190 nan 0.000 0.453 233 L N 0.015 121.084 121.223 -0.256 0.000 2.191 233 L HA -0.061 4.401 4.340 0.203 0.000 0.212 233 L C 2.375 179.179 176.870 -0.110 0.000 1.103 233 L CA 1.741 56.478 54.840 -0.171 0.000 0.769 233 L CB -0.787 41.158 42.059 -0.190 0.000 0.908 233 L HN 0.263 nan 8.230 nan 0.000 0.438 234 R N -0.305 120.129 120.500 -0.110 0.000 2.310 234 R HA 0.048 4.510 4.340 0.203 0.000 0.202 234 R C 0.186 176.474 176.300 -0.020 0.000 0.933 234 R CA -0.088 55.974 56.100 -0.064 0.000 1.054 234 R CB 0.013 30.266 30.300 -0.079 0.000 0.985 234 R HN 0.188 nan 8.270 nan 0.000 0.489 235 K N 0.901 121.314 120.400 0.021 0.000 3.117 235 K HA -0.198 4.244 4.320 0.203 0.000 0.269 235 K C -0.451 176.188 176.600 0.065 0.000 1.098 235 K CA 0.844 57.178 56.287 0.079 0.000 0.785 235 K CB -1.016 31.500 32.500 0.027 0.000 1.242 235 K HN 0.145 nan 8.250 nan 0.000 0.491 236 K N 1.170 121.633 120.400 0.105 0.000 2.762 236 K HA 0.213 4.655 4.320 0.203 0.000 0.272 236 K C -1.492 175.134 176.600 0.043 0.000 1.093 236 K CA -0.725 55.558 56.287 -0.006 0.000 1.048 236 K CB 0.657 33.138 32.500 -0.033 0.000 1.304 236 K HN 0.237 nan 8.250 nan 0.000 0.511 237 Y N 0.031 120.260 120.300 -0.119 0.000 2.705 237 Y HA 0.651 5.322 4.550 0.202 0.000 0.332 237 Y C -1.077 174.732 175.900 -0.152 0.000 1.221 237 Y CA -1.076 56.935 58.100 -0.148 0.000 1.059 237 Y CB 0.943 39.303 38.460 -0.168 0.000 1.298 237 Y HN 0.413 nan 8.280 nan 0.000 0.459 238 D N -1.419 118.954 120.400 -0.046 0.000 2.784 238 D HA 0.170 4.932 4.640 0.203 0.000 0.256 238 D C 0.715 176.872 176.300 -0.237 0.000 1.129 238 D CA -0.304 53.561 54.000 -0.226 0.000 1.102 238 D CB 0.073 40.722 40.800 -0.252 0.000 1.330 238 D HN 0.631 nan 8.370 nan 0.000 0.626 239 E N 0.132 119.956 120.200 -0.628 0.000 2.409 239 E HA -0.165 4.306 4.350 0.203 0.000 0.198 239 E C 0.912 177.292 176.600 -0.366 0.000 1.024 239 E CA 0.733 56.686 56.400 -0.745 0.000 0.861 239 E CB -0.247 28.497 29.700 -1.595 0.000 0.788 239 E HN 0.301 nan 8.360 nan 0.000 0.521 240 K N 0.941 121.223 120.400 -0.196 0.000 2.360 240 K HA -0.078 4.363 4.320 0.203 0.000 0.201 240 K C 2.271 178.900 176.600 0.047 0.000 1.046 240 K CA 1.037 57.308 56.287 -0.027 0.000 0.945 240 K CB -0.873 31.617 32.500 -0.016 0.000 0.750 240 K HN 0.506 nan 8.250 nan 0.000 0.464 241 C N 0.525 119.827 119.300 0.003 0.000 2.411 241 C HA -0.088 4.494 4.460 0.203 0.000 0.279 241 C C 1.936 176.980 174.990 0.090 0.000 1.288 241 C CA 0.579 59.585 59.018 -0.021 0.000 1.764 241 C CB -0.638 27.004 27.740 -0.164 0.000 1.974 241 C HN 0.295 nan 8.230 nan 0.000 0.498 242 D N 1.096 121.577 120.400 0.134 0.000 2.149 242 D HA -0.039 4.723 4.640 0.203 0.000 0.201 242 D C 2.440 178.840 176.300 0.167 0.000 0.972 242 D CA 1.310 55.417 54.000 0.178 0.000 0.835 242 D CB -0.216 40.766 40.800 0.303 0.000 0.966 242 D HN 0.468 nan 8.370 nan 0.000 0.476 243 V N 0.821 120.849 119.914 0.190 0.000 2.343 243 V HA -0.195 4.047 4.120 0.203 0.000 0.247 243 V C 2.207 178.391 176.094 0.150 0.000 1.051 243 V CA 1.211 63.600 62.300 0.148 0.000 1.036 243 V CB -0.521 31.387 31.823 0.142 0.000 0.654 243 V HN 0.393 nan 8.190 nan 0.000 0.451 244 W N 1.316 122.626 121.300 0.016 0.000 2.333 244 W HA -0.236 4.545 4.660 0.201 0.000 0.316 244 W C 2.557 179.097 176.519 0.035 0.000 1.215 244 W CA 2.282 59.633 57.345 0.008 0.000 1.278 244 W CB -0.533 28.908 29.460 -0.032 0.000 1.154 244 W HN 0.339 nan 8.180 nan 0.000 0.486 245 S N 1.173 117.066 115.700 0.323 0.000 2.370 245 S HA -0.227 4.365 4.470 0.203 0.000 0.226 245 S C 1.768 176.449 174.600 0.136 0.000 1.033 245 S CA 1.932 60.289 58.200 0.262 0.000 1.011 245 S CB -0.566 62.748 63.200 0.189 0.000 0.852 245 S HN 0.294 nan 8.310 nan 0.000 0.457 246 I N 1.385 121.989 120.570 0.057 0.000 2.315 246 I HA -0.081 4.210 4.170 0.203 0.000 0.248 246 I C 2.692 178.800 176.117 -0.015 0.000 1.117 246 I CA 1.009 62.313 61.300 0.007 0.000 1.404 246 I CB -0.847 37.148 38.000 -0.010 0.000 1.071 246 I HN 0.349 nan 8.210 nan 0.000 0.419 247 G N 0.759 109.516 108.800 -0.071 0.000 2.440 247 G HA2 -0.189 3.892 3.960 0.203 0.000 0.218 247 G HA3 -0.189 3.892 3.960 0.203 0.000 0.218 247 G C 1.719 176.525 174.900 -0.156 0.000 1.154 247 G CA 0.978 45.983 45.100 -0.158 0.000 0.767 247 G HN 0.241 nan 8.290 nan 0.000 0.552 248 V N 1.168 120.980 119.914 -0.170 0.000 2.295 248 V HA -0.166 4.075 4.120 0.203 0.000 0.246 248 V C 2.800 178.931 176.094 0.062 0.000 1.049 248 V CA 1.643 63.875 62.300 -0.113 0.000 1.024 248 V CB -0.415 31.397 31.823 -0.018 0.000 0.648 248 V HN 0.401 nan 8.190 nan 0.000 0.447 249 I N -0.494 120.163 120.570 0.146 0.000 2.163 249 I HA -0.256 4.036 4.170 0.203 0.000 0.243 249 I C 2.398 178.544 176.117 0.048 0.000 1.085 249 I CA 1.465 62.843 61.300 0.130 0.000 1.347 249 I CB -0.437 37.592 38.000 0.049 0.000 1.044 249 I HN 0.306 nan 8.210 nan 0.000 0.408 250 L N 0.396 121.635 121.223 0.027 0.000 2.046 250 L HA -0.219 4.243 4.340 0.203 0.000 0.208 250 L C 2.300 179.208 176.870 0.062 0.000 1.077 250 L CA 1.700 56.549 54.840 0.016 0.000 0.747 250 L CB -0.830 41.229 42.059 -0.000 0.000 0.896 250 L HN 0.163 nan 8.230 nan 0.000 0.432 251 F N -0.088 119.836 119.950 -0.043 0.000 2.095 251 F HA -0.279 4.369 4.527 0.202 0.000 0.298 251 F C 2.228 177.986 175.800 -0.069 0.000 1.104 251 F CA 2.062 60.092 58.000 0.050 0.000 1.232 251 F CB -0.121 38.808 39.000 -0.119 0.000 0.987 251 F HN 0.075 nan 8.300 nan 0.000 0.475 252 I N 0.005 120.682 120.570 0.177 0.000 2.226 252 I HA -0.342 3.950 4.170 0.203 0.000 0.245 252 I C 2.323 178.425 176.117 -0.026 0.000 1.100 252 I CA 1.154 62.477 61.300 0.039 0.000 1.374 252 I CB -0.555 37.474 38.000 0.049 0.000 1.057 252 I HN 0.200 nan 8.210 nan 0.000 0.413 253 L N 0.088 121.288 121.223 -0.039 0.000 2.012 253 L HA -0.252 4.210 4.340 0.203 0.000 0.210 253 L C 2.519 179.395 176.870 0.009 0.000 1.073 253 L CA 1.610 56.421 54.840 -0.048 0.000 0.748 253 L CB -0.566 41.363 42.059 -0.218 0.000 0.891 253 L HN 0.287 nan 8.230 nan 0.000 0.431 254 L N -0.979 120.151 121.223 -0.155 0.000 2.131 254 L HA -0.085 4.376 4.340 0.203 0.000 0.206 254 L C 2.615 179.125 176.870 -0.600 0.000 1.087 254 L CA 1.038 55.674 54.840 -0.340 0.000 0.767 254 L CB -0.491 41.299 42.059 -0.448 0.000 0.917 254 L HN 0.208 nan 8.230 nan 0.000 0.441 255 A N -1.105 121.272 122.820 -0.738 0.000 2.014 255 A HA 0.344 4.786 4.320 0.203 0.000 0.210 255 A C 1.823 179.239 177.584 -0.281 0.000 1.188 255 A CA 0.862 52.426 52.037 -0.788 0.000 0.731 255 A CB -0.038 18.242 19.000 -1.200 0.000 0.858 255 A HN 0.448 nan 8.150 nan 0.000 0.464 256 G N -2.178 106.521 108.800 -0.169 0.000 2.176 256 G HA2 -0.249 3.832 3.960 0.203 0.000 0.253 256 G HA3 -0.249 3.832 3.960 0.203 0.000 0.253 256 G C 0.054 175.011 174.900 0.094 0.000 0.979 256 G CA 0.771 45.867 45.100 -0.006 0.000 0.641 256 G HN 1.699 nan 8.290 nan 0.000 0.530 257 Y N -1.399 118.921 120.300 0.033 0.000 2.588 257 Y HA 0.836 5.508 4.550 0.204 0.000 0.343 257 Y C -2.899 173.046 175.900 0.075 0.000 1.065 257 Y CA -2.801 55.319 58.100 0.033 0.000 1.038 257 Y CB 1.124 39.616 38.460 0.053 0.000 1.297 257 Y HN 0.074 nan 8.280 nan 0.000 0.467 258 P HA 0.248 nan 4.420 nan 0.000 0.281 258 P C -2.369 174.668 177.300 -0.439 0.000 1.249 258 P CA -1.912 60.986 63.100 -0.337 0.000 0.810 258 P CB 1.641 32.943 31.700 -0.663 0.000 1.008 259 P HA 0.015 nan 4.420 nan 0.000 0.225 259 P C -0.311 176.351 177.300 -1.064 0.000 1.156 259 P CA 1.154 63.300 63.100 -1.591 0.000 0.787 259 P CB 0.068 30.306 31.700 -2.437 0.000 0.802 260 F N -0.014 119.806 119.950 -0.216 0.000 2.513 260 F HA 0.602 5.250 4.527 0.202 0.000 0.358 260 F C 1.032 176.885 175.800 0.088 0.000 1.118 260 F CA -0.900 57.088 58.000 -0.019 0.000 1.037 260 F CB 1.437 40.457 39.000 0.033 0.000 1.276 260 F HN -0.174 nan 8.300 nan 0.000 0.446 261 G N 0.485 109.417 108.800 0.219 0.000 2.753 261 G HA2 0.820 4.902 3.960 0.203 0.000 0.285 261 G HA3 0.820 4.902 3.960 0.203 0.000 0.285 261 G C -0.400 174.627 174.900 0.213 0.000 1.344 261 G CA -0.774 44.479 45.100 0.255 0.000 1.050 261 G HN 1.018 nan 8.290 nan 0.000 0.532 262 G N -2.280 106.635 108.800 0.191 0.000 2.337 262 G HA2 0.268 4.350 3.960 0.203 0.000 0.310 262 G HA3 0.268 4.350 3.960 0.203 0.000 0.310 262 G C -0.123 174.841 174.900 0.106 0.000 1.534 262 G CA -0.205 44.967 45.100 0.120 0.000 0.982 262 G HN 0.548 nan 8.290 nan 0.000 0.672 263 Q N -0.752 119.089 119.800 0.069 0.000 2.230 263 Q HA 0.224 4.686 4.340 0.203 0.000 0.202 263 Q C 1.404 177.424 176.000 0.034 0.000 0.963 263 Q CA 1.944 57.780 55.803 0.055 0.000 0.866 263 Q CB 0.251 29.014 28.738 0.042 0.000 0.931 263 Q HN 0.735 nan 8.270 nan 0.000 0.452 264 T N -0.906 113.659 114.554 0.018 0.000 2.916 264 T HA 0.207 4.679 4.350 0.203 0.000 0.292 264 T C -0.054 174.628 174.700 -0.030 0.000 1.064 264 T CA -0.797 61.299 62.100 -0.007 0.000 1.011 264 T CB 1.427 70.294 68.868 -0.003 0.000 1.152 264 T HN -0.139 nan 8.240 nan 0.000 0.510 265 D N 0.545 120.912 120.400 -0.055 0.000 2.144 265 D HA -0.118 4.644 4.640 0.203 0.000 0.199 265 D C 2.024 178.293 176.300 -0.051 0.000 0.984 265 D CA 1.437 55.389 54.000 -0.079 0.000 0.834 265 D CB 0.102 40.854 40.800 -0.080 0.000 0.955 265 D HN 0.591 nan 8.370 nan 0.000 0.465 266 Q N 0.637 120.418 119.800 -0.031 0.000 2.061 266 Q HA -0.165 4.297 4.340 0.203 0.000 0.204 266 Q C 2.106 178.101 176.000 -0.009 0.000 0.984 266 Q CA 1.086 56.876 55.803 -0.021 0.000 0.846 266 Q CB -0.125 28.605 28.738 -0.013 0.000 0.902 266 Q HN 0.420 nan 8.270 nan 0.000 0.421 267 E N 0.543 120.745 120.200 0.004 0.000 2.051 267 E HA -0.172 4.299 4.350 0.203 0.000 0.192 267 E C 2.054 178.680 176.600 0.043 0.000 0.991 267 E CA 1.024 57.439 56.400 0.026 0.000 0.799 267 E CB -0.119 29.603 29.700 0.037 0.000 0.748 267 E HN 0.337 nan 8.360 nan 0.000 0.449 268 I N 1.126 121.718 120.570 0.036 0.000 2.142 268 I HA -0.307 3.985 4.170 0.203 0.000 0.240 268 I C 2.401 178.533 176.117 0.026 0.000 1.078 268 I CA 1.141 62.480 61.300 0.065 0.000 1.343 268 I CB -0.307 37.695 38.000 0.004 0.000 1.046 268 I HN 0.087 nan 8.210 nan 0.000 0.405 269 L N 0.082 121.289 121.223 -0.027 0.000 2.083 269 L HA -0.185 4.277 4.340 0.203 0.000 0.209 269 L C 2.751 179.590 176.870 -0.051 0.000 1.083 269 L CA 1.298 56.102 54.840 -0.060 0.000 0.752 269 L CB -0.628 41.390 42.059 -0.067 0.000 0.899 269 L HN 0.208 nan 8.230 nan 0.000 0.433 270 R N 0.117 120.606 120.500 -0.017 0.000 2.115 270 R HA -0.105 4.356 4.340 0.203 0.000 0.230 270 R C 2.227 178.535 176.300 0.014 0.000 1.111 270 R CA 0.885 56.981 56.100 -0.006 0.000 0.976 270 R CB -0.113 30.189 30.300 0.004 0.000 0.870 270 R HN 0.409 nan 8.270 nan 0.000 0.445 271 K N 0.247 120.677 120.400 0.050 0.000 2.103 271 K HA -0.033 4.409 4.320 0.203 0.000 0.204 271 K C 2.101 178.723 176.600 0.037 0.000 1.052 271 K CA 0.935 57.302 56.287 0.134 0.000 0.945 271 K CB 0.014 32.670 32.500 0.260 0.000 0.722 271 K HN -0.029 nan 8.250 nan 0.000 0.443 272 V N 1.922 121.732 119.914 -0.173 0.000 2.295 272 V HA -0.246 3.996 4.120 0.203 0.000 0.246 272 V C 1.969 177.917 176.094 -0.243 0.000 1.049 272 V CA 1.784 63.796 62.300 -0.480 0.000 1.024 272 V CB -0.460 31.126 31.823 -0.395 0.000 0.648 272 V HN 0.332 nan 8.190 nan 0.000 0.447 273 E N -0.012 120.119 120.200 -0.115 0.000 2.097 273 E HA -0.281 4.191 4.350 0.203 0.000 0.196 273 E C 2.288 178.931 176.600 0.071 0.000 1.000 273 E CA 1.592 57.978 56.400 -0.023 0.000 0.804 273 E CB -0.175 29.509 29.700 -0.026 0.000 0.740 273 E HN 0.570 nan 8.360 nan 0.000 0.454 274 K N -1.070 119.341 120.400 0.019 0.000 2.155 274 K HA -0.028 4.414 4.320 0.203 0.000 0.203 274 K C 1.403 177.966 176.600 -0.062 0.000 1.052 274 K CA 0.680 56.946 56.287 -0.034 0.000 0.948 274 K CB 0.112 32.610 32.500 -0.003 0.000 0.728 274 K HN 0.296 nan 8.250 nan 0.000 0.448 275 G N 1.996 110.886 108.800 0.150 0.000 2.155 275 G HA2 -0.307 3.775 3.960 0.203 0.000 0.257 275 G HA3 -0.307 3.775 3.960 0.203 0.000 0.257 275 G C -0.367 174.858 174.900 0.542 0.000 0.983 275 G CA 0.349 45.712 45.100 0.438 0.000 0.676 275 G HN 0.258 nan 8.290 nan 0.000 0.528 276 K N 0.019 120.639 120.400 0.367 0.000 2.227 276 K HA 0.622 5.064 4.320 0.203 0.000 0.280 276 K C -0.029 176.707 176.600 0.227 0.000 1.041 276 K CA -0.571 55.820 56.287 0.173 0.000 0.905 276 K CB 0.766 33.279 32.500 0.022 0.000 1.068 276 K HN 0.575 nan 8.250 nan 0.000 0.470 277 Y N -1.723 118.503 120.300 -0.124 0.000 2.689 277 Y HA 0.695 5.367 4.550 0.203 0.000 0.333 277 Y C -0.730 174.943 175.900 -0.378 0.000 1.190 277 Y CA -1.129 56.728 58.100 -0.406 0.000 1.063 277 Y CB 1.890 39.830 38.460 -0.867 0.000 1.294 277 Y HN 0.420 nan 8.280 nan 0.000 0.466 278 T N 0.322 114.701 114.554 -0.292 0.000 2.894 278 T HA 0.484 4.955 4.350 0.203 0.000 0.309 278 T C -1.300 173.171 174.700 -0.380 0.000 1.208 278 T CA -0.525 61.352 62.100 -0.372 0.000 1.016 278 T CB 0.713 69.474 68.868 -0.178 0.000 1.192 278 T HN 0.555 nan 8.240 nan 0.000 0.491 279 F N 1.097 120.878 119.950 -0.281 0.000 2.664 279 F HA 0.332 4.980 4.527 0.202 0.000 0.303 279 F C 1.175 176.868 175.800 -0.177 0.000 1.092 279 F CA -0.665 56.943 58.000 -0.654 0.000 1.305 279 F CB 0.279 38.831 39.000 -0.747 0.000 1.054 279 F HN 0.444 nan 8.300 nan 0.000 0.565 280 D N 0.977 121.418 120.400 0.069 0.000 2.608 280 D HA 0.184 4.946 4.640 0.203 0.000 0.224 280 D C -0.420 175.974 176.300 0.157 0.000 1.123 280 D CA 0.450 54.512 54.000 0.103 0.000 1.030 280 D CB 0.029 40.852 40.800 0.039 0.000 1.093 280 D HN -0.027 nan 8.370 nan 0.000 0.497 281 S N 1.428 117.291 115.700 0.271 0.000 2.537 281 S HA 0.413 5.005 4.470 0.203 0.000 0.270 281 S C -2.135 172.617 174.600 0.253 0.000 1.142 281 S CA -1.259 57.101 58.200 0.267 0.000 0.870 281 S CB 1.645 65.079 63.200 0.390 0.000 1.112 281 S HN 0.013 nan 8.310 nan 0.000 0.466 282 P HA -0.025 nan 4.420 nan 0.000 0.221 282 P C 0.532 177.870 177.300 0.063 0.000 1.145 282 P CA 0.927 64.079 63.100 0.087 0.000 0.795 282 P CB 0.139 31.862 31.700 0.038 0.000 0.775 283 E N -1.927 118.303 120.200 0.051 0.000 2.265 283 E HA -0.157 4.314 4.350 0.203 0.000 0.196 283 E C 1.099 177.523 176.600 -0.293 0.000 0.996 283 E CA 1.049 57.377 56.400 -0.120 0.000 0.832 283 E CB -0.677 28.956 29.700 -0.112 0.000 0.756 283 E HN 0.481 nan 8.360 nan 0.000 0.491 284 W N 0.404 121.716 121.300 0.020 0.000 3.211 284 W HA 0.235 5.016 4.660 0.202 0.000 0.292 284 W C 1.890 178.382 176.519 -0.045 0.000 1.268 284 W CA -0.501 56.825 57.345 -0.033 0.000 1.702 284 W CB 0.299 29.771 29.460 0.020 0.000 1.092 284 W HN -0.073 nan 8.180 nan 0.000 0.643 285 K N 1.098 121.586 120.400 0.147 0.000 2.059 285 K HA -0.223 4.218 4.320 0.203 0.000 0.212 285 K C 1.016 177.644 176.600 0.047 0.000 1.050 285 K CA 1.653 57.990 56.287 0.084 0.000 0.927 285 K CB -0.247 32.284 32.500 0.052 0.000 0.714 285 K HN 0.168 nan 8.250 nan 0.000 0.447 286 N N 0.363 119.075 118.700 0.020 0.000 2.280 286 N HA 0.025 4.887 4.740 0.203 0.000 0.192 286 N C -0.428 175.084 175.510 0.004 0.000 1.109 286 N CA 0.061 53.115 53.050 0.006 0.000 0.855 286 N CB 0.768 39.250 38.487 -0.008 0.000 0.974 286 N HN -0.073 nan 8.380 nan 0.000 0.482 287 V N 2.446 122.366 119.914 0.010 0.000 2.572 287 V HA 0.024 4.266 4.120 0.203 0.000 0.291 287 V C 1.047 177.132 176.094 -0.015 0.000 1.039 287 V CA -0.607 61.695 62.300 0.003 0.000 1.055 287 V CB 0.921 32.777 31.823 0.056 0.000 0.969 287 V HN 0.250 nan 8.190 nan 0.000 0.482 288 S N 4.084 119.776 115.700 -0.013 0.000 2.576 288 S HA 0.115 4.707 4.470 0.203 0.000 0.272 288 S C 0.967 175.500 174.600 -0.113 0.000 1.352 288 S CA -0.371 57.819 58.200 -0.015 0.000 1.021 288 S CB 0.802 64.056 63.200 0.089 0.000 0.887 288 S HN 0.700 nan 8.310 nan 0.000 0.542 289 E N 2.154 122.308 120.200 -0.078 0.000 2.153 289 E HA -0.073 4.399 4.350 0.203 0.000 0.194 289 E C 2.157 178.679 176.600 -0.130 0.000 0.988 289 E CA 1.416 57.748 56.400 -0.114 0.000 0.811 289 E CB -1.075 28.594 29.700 -0.052 0.000 0.746 289 E HN 0.912 nan 8.360 nan 0.000 0.466 290 G N 1.062 109.830 108.800 -0.054 0.000 2.422 290 G HA2 -0.203 3.879 3.960 0.203 0.000 0.218 290 G HA3 -0.203 3.879 3.960 0.203 0.000 0.218 290 G C 1.728 176.405 174.900 -0.372 0.000 1.146 290 G CA 1.157 46.273 45.100 0.026 0.000 0.769 290 G HN 0.391 nan 8.290 nan 0.000 0.547 291 A N 0.795 123.078 122.820 -0.895 0.000 1.898 291 A HA 0.067 4.508 4.320 0.203 0.000 0.216 291 A C 2.299 179.403 177.584 -0.801 0.000 1.181 291 A CA 1.822 52.980 52.037 -1.465 0.000 0.620 291 A CB -0.286 17.970 19.000 -1.240 0.000 0.819 291 A HN 0.365 nan 8.150 nan 0.000 0.442 292 K N -0.528 119.492 120.400 -0.634 0.000 2.097 292 K HA -0.159 4.283 4.320 0.203 0.000 0.205 292 K C 1.756 178.120 176.600 -0.394 0.000 1.050 292 K CA 1.485 57.300 56.287 -0.786 0.000 0.938 292 K CB -0.207 31.665 32.500 -1.047 0.000 0.718 292 K HN 0.599 nan 8.250 nan 0.000 0.442 293 D N 0.773 121.019 120.400 -0.257 0.000 2.117 293 D HA -0.176 4.586 4.640 0.203 0.000 0.197 293 D C 1.820 178.067 176.300 -0.089 0.000 0.987 293 D CA 0.677 54.640 54.000 -0.062 0.000 0.829 293 D CB 0.084 40.934 40.800 0.084 0.000 0.961 293 D HN -0.023 nan 8.370 nan 0.000 0.460 294 L N 0.422 121.429 121.223 -0.360 0.000 2.017 294 L HA -0.048 4.414 4.340 0.203 0.000 0.208 294 L C 2.096 178.827 176.870 -0.232 0.000 1.073 294 L CA 1.514 56.049 54.840 -0.508 0.000 0.745 294 L CB -0.650 40.952 42.059 -0.762 0.000 0.894 294 L HN 0.223 nan 8.230 nan 0.000 0.432 295 I N -0.487 119.961 120.570 -0.204 0.000 2.151 295 I HA -0.374 3.918 4.170 0.203 0.000 0.243 295 I C 2.485 178.601 176.117 -0.002 0.000 1.080 295 I CA 1.597 62.852 61.300 -0.074 0.000 1.339 295 I CB -0.396 37.636 38.000 0.054 0.000 1.039 295 I HN 0.258 nan 8.210 nan 0.000 0.409 296 K N 0.241 120.716 120.400 0.126 0.000 2.063 296 K HA -0.233 4.208 4.320 0.203 0.000 0.208 296 K C 2.170 178.841 176.600 0.118 0.000 1.048 296 K CA 1.471 57.882 56.287 0.206 0.000 0.928 296 K CB -0.163 32.463 32.500 0.211 0.000 0.713 296 K HN 0.440 nan 8.250 nan 0.000 0.442 297 Q N -0.167 119.674 119.800 0.068 0.000 2.167 297 Q HA -0.060 4.402 4.340 0.203 0.000 0.202 297 Q C 2.032 178.067 176.000 0.060 0.000 0.970 297 Q CA 1.178 57.027 55.803 0.077 0.000 0.855 297 Q CB 0.029 28.821 28.738 0.090 0.000 0.911 297 Q HN 0.403 nan 8.270 nan 0.000 0.438 298 M N -0.099 119.499 119.600 -0.003 0.000 2.334 298 M HA -0.022 4.580 4.480 0.203 0.000 0.266 298 M C 1.303 177.541 176.300 -0.103 0.000 1.082 298 M CA 0.955 56.238 55.300 -0.028 0.000 1.141 298 M CB 0.218 32.772 32.600 -0.077 0.000 1.380 298 M HN 0.098 nan 8.290 nan 0.000 0.440 299 L N 0.580 121.668 121.223 -0.224 0.000 2.728 299 L HA 0.151 4.613 4.340 0.203 0.000 0.235 299 L C 0.494 177.405 176.870 0.069 0.000 1.197 299 L CA -0.429 54.099 54.840 -0.521 0.000 0.992 299 L CB -0.402 41.143 42.059 -0.858 0.000 1.263 299 L HN 0.176 nan 8.230 nan 0.000 0.484 300 Q N 0.364 120.297 119.800 0.221 0.000 2.262 300 Q HA -0.073 4.388 4.340 0.203 0.000 0.272 300 Q C 0.775 177.058 176.000 0.473 0.000 1.076 300 Q CA 0.364 56.354 55.803 0.312 0.000 0.905 300 Q CB 0.439 29.300 28.738 0.205 0.000 1.182 300 Q HN 0.294 nan 8.270 nan 0.000 0.390 301 F N 2.778 122.944 119.950 0.360 0.000 2.161 301 F HA -0.149 4.501 4.527 0.204 0.000 0.300 301 F C 0.659 176.540 175.800 0.135 0.000 1.089 301 F CA 1.403 59.574 58.000 0.286 0.000 1.282 301 F CB 0.304 39.419 39.000 0.191 0.000 1.010 301 F HN 0.642 nan 8.300 nan 0.000 0.485 302 D N -0.058 120.471 120.400 0.215 0.000 2.352 302 D HA 0.085 4.847 4.640 0.203 0.000 0.245 302 D C 1.004 177.333 176.300 0.047 0.000 1.224 302 D CA 0.246 54.298 54.000 0.086 0.000 0.879 302 D CB 1.207 42.085 40.800 0.129 0.000 1.057 302 D HN 0.089 nan 8.370 nan 0.000 0.491 303 S N 3.138 118.819 115.700 -0.032 0.000 2.392 303 S HA -0.274 4.318 4.470 0.203 0.000 0.232 303 S C 1.642 176.248 174.600 0.010 0.000 1.041 303 S CA 1.094 59.283 58.200 -0.019 0.000 1.026 303 S CB -0.126 63.032 63.200 -0.070 0.000 0.845 303 S HN 0.697 nan 8.310 nan 0.000 0.465 304 Q N 0.315 120.121 119.800 0.010 0.000 2.167 304 Q HA -0.021 4.441 4.340 0.203 0.000 0.202 304 Q C 1.883 177.907 176.000 0.040 0.000 0.970 304 Q CA 0.808 56.622 55.803 0.019 0.000 0.855 304 Q CB 0.093 28.841 28.738 0.016 0.000 0.911 304 Q HN 0.341 nan 8.270 nan 0.000 0.438 305 R N 0.117 120.651 120.500 0.057 0.000 2.280 305 R HA 0.112 4.573 4.340 0.203 0.000 0.195 305 R C 0.555 176.907 176.300 0.086 0.000 0.935 305 R CA -0.068 56.075 56.100 0.071 0.000 1.033 305 R CB -0.018 30.331 30.300 0.081 0.000 0.964 305 R HN 0.114 nan 8.270 nan 0.000 0.489 306 R N 1.750 122.306 120.500 0.094 0.000 2.570 306 R HA 0.072 4.534 4.340 0.203 0.000 0.277 306 R C 0.159 176.516 176.300 0.094 0.000 1.039 306 R CA -0.016 56.150 56.100 0.111 0.000 1.065 306 R CB 0.292 30.670 30.300 0.130 0.000 0.964 306 R HN 0.008 nan 8.270 nan 0.000 0.428 307 I N 3.352 123.981 120.570 0.097 0.000 2.815 307 I HA -0.104 4.188 4.170 0.203 0.000 0.291 307 I C 0.376 176.550 176.117 0.096 0.000 1.209 307 I CA 0.611 61.969 61.300 0.096 0.000 1.431 307 I CB 0.739 38.801 38.000 0.104 0.000 1.351 307 I HN 0.828 nan 8.210 nan 0.000 0.585 308 S N 5.684 121.442 115.700 0.096 0.000 2.632 308 S HA 0.423 5.014 4.470 0.203 0.000 0.267 308 S C 1.036 175.704 174.600 0.115 0.000 1.276 308 S CA -0.215 58.052 58.200 0.111 0.000 0.998 308 S CB 1.667 64.931 63.200 0.106 0.000 0.953 308 S HN 0.794 nan 8.310 nan 0.000 0.547 309 A N 0.682 123.584 122.820 0.136 0.000 1.933 309 A HA -0.127 4.315 4.320 0.203 0.000 0.218 309 A C 2.249 179.876 177.584 0.071 0.000 1.175 309 A CA 2.006 54.092 52.037 0.081 0.000 0.628 309 A CB -1.269 17.741 19.000 0.017 0.000 0.814 309 A HN 0.909 nan 8.150 nan 0.000 0.444 310 Q N -0.123 119.730 119.800 0.088 0.000 2.050 310 Q HA -0.195 4.266 4.340 0.203 0.000 0.202 310 Q C 2.099 178.142 176.000 0.073 0.000 0.980 310 Q CA 2.330 58.178 55.803 0.075 0.000 0.840 310 Q CB -0.413 28.372 28.738 0.079 0.000 0.898 310 Q HN 0.754 nan 8.270 nan 0.000 0.424 311 Q N -0.754 119.095 119.800 0.083 0.000 2.119 311 Q HA -0.031 4.431 4.340 0.203 0.000 0.201 311 Q C 2.040 178.111 176.000 0.117 0.000 0.972 311 Q CA 1.205 57.062 55.803 0.089 0.000 0.847 311 Q CB -0.224 28.567 28.738 0.089 0.000 0.903 311 Q HN 0.511 nan 8.270 nan 0.000 0.433 312 A N 0.981 123.871 122.820 0.117 0.000 1.972 312 A HA -0.156 4.286 4.320 0.203 0.000 0.219 312 A C 2.028 179.694 177.584 0.137 0.000 1.169 312 A CA 0.919 53.035 52.037 0.133 0.000 0.635 312 A CB -0.605 18.445 19.000 0.084 0.000 0.810 312 A HN 0.411 nan 8.150 nan 0.000 0.446 313 L N -0.703 120.576 121.223 0.093 0.000 2.191 313 L HA -0.114 4.348 4.340 0.203 0.000 0.212 313 L C 1.787 178.702 176.870 0.074 0.000 1.103 313 L CA 1.552 56.434 54.840 0.070 0.000 0.769 313 L CB -0.156 41.930 42.059 0.045 0.000 0.908 313 L HN 0.325 nan 8.230 nan 0.000 0.438 314 E N -1.353 118.899 120.200 0.086 0.000 2.474 314 E HA -0.049 4.423 4.350 0.203 0.000 0.194 314 E C 0.220 176.876 176.600 0.092 0.000 1.041 314 E CA -0.058 56.381 56.400 0.064 0.000 0.874 314 E CB -0.302 29.423 29.700 0.042 0.000 0.914 314 E HN 0.505 nan 8.360 nan 0.000 0.498 315 H N 2.409 121.517 119.070 0.064 0.000 3.064 315 H HA -0.040 4.637 4.556 0.202 0.000 0.329 315 H C -1.589 173.798 175.328 0.097 0.000 1.020 315 H CA -0.792 55.312 56.048 0.093 0.000 1.402 315 H CB 1.239 31.085 29.762 0.139 0.000 1.379 315 H HN -0.195 nan 8.280 nan 0.000 0.594 316 P HA -0.172 nan 4.420 nan 0.000 0.217 316 P C 1.373 178.778 177.300 0.174 0.000 1.148 316 P CA 1.402 64.487 63.100 -0.025 0.000 0.828 316 P CB -0.171 31.460 31.700 -0.115 0.000 0.783 317 W N 0.127 121.587 121.300 0.267 0.000 2.381 317 W HA -0.134 4.648 4.660 0.202 0.000 0.301 317 W C 1.825 178.414 176.519 0.117 0.000 1.205 317 W CA 1.093 58.557 57.345 0.198 0.000 1.285 317 W CB -0.653 28.932 29.460 0.208 0.000 1.133 317 W HN -0.248 nan 8.180 nan 0.000 0.521 318 I N 1.343 121.987 120.570 0.123 0.000 2.127 318 I HA -0.322 3.970 4.170 0.203 0.000 0.241 318 I C 2.208 178.226 176.117 -0.165 0.000 1.075 318 I CA 1.842 63.064 61.300 -0.130 0.000 1.334 318 I CB -1.571 36.466 38.000 0.060 0.000 1.040 318 I HN 0.096 nan 8.210 nan 0.000 0.405 319 K N 0.285 120.652 120.400 -0.054 0.000 2.032 319 K HA -0.232 4.209 4.320 0.203 0.000 0.209 319 K C 2.074 178.616 176.600 -0.096 0.000 1.048 319 K CA 1.545 57.795 56.287 -0.062 0.000 0.927 319 K CB -0.204 32.279 32.500 -0.027 0.000 0.712 319 K HN 0.365 nan 8.250 nan 0.000 0.441 320 E N 0.407 120.543 120.200 -0.106 0.000 2.051 320 E HA -0.181 4.290 4.350 0.203 0.000 0.192 320 E C 2.073 178.565 176.600 -0.180 0.000 0.991 320 E CA 1.055 57.388 56.400 -0.111 0.000 0.799 320 E CB 0.161 29.822 29.700 -0.066 0.000 0.748 320 E HN 0.148 nan 8.360 nan 0.000 0.449 321 M N 0.211 119.607 119.600 -0.341 0.000 2.132 321 M HA -0.136 4.466 4.480 0.203 0.000 0.263 321 M C 2.550 178.700 176.300 -0.249 0.000 1.065 321 M CA 0.908 55.983 55.300 -0.375 0.000 1.122 321 M CB -1.042 31.127 32.600 -0.719 0.000 1.365 321 M HN 0.337 nan 8.290 nan 0.000 0.411 322 C N -0.086 119.076 119.300 -0.229 0.000 2.448 322 C HA -0.020 4.562 4.460 0.203 0.000 0.280 322 C C 2.954 177.890 174.990 -0.090 0.000 1.398 322 C CA 0.645 59.578 59.018 -0.142 0.000 1.774 322 C CB -1.073 26.593 27.740 -0.124 0.000 1.888 322 C HN 0.543 nan 8.230 nan 0.000 0.519 323 S N 0.576 116.224 115.700 -0.087 0.000 2.406 323 S HA -0.109 4.483 4.470 0.203 0.000 0.228 323 S C 1.917 176.487 174.600 -0.050 0.000 1.020 323 S CA 1.017 59.185 58.200 -0.054 0.000 0.965 323 S CB -0.141 63.030 63.200 -0.049 0.000 0.798 323 S HN 0.656 nan 8.310 nan 0.000 0.488 324 K N 1.108 121.468 120.400 -0.067 0.000 2.097 324 K HA 0.013 4.454 4.320 0.203 0.000 0.205 324 K C 2.232 178.805 176.600 -0.045 0.000 1.050 324 K CA 0.696 56.950 56.287 -0.054 0.000 0.938 324 K CB -0.060 32.401 32.500 -0.065 0.000 0.718 324 K HN 0.058 nan 8.250 nan 0.000 0.442 325 K N 1.515 121.883 120.400 -0.055 0.000 2.057 325 K HA -0.140 4.302 4.320 0.203 0.000 0.206 325 K C 1.742 178.326 176.600 -0.027 0.000 1.050 325 K CA 1.446 57.709 56.287 -0.040 0.000 0.935 325 K CB 0.092 32.563 32.500 -0.048 0.000 0.715 325 K HN 0.201 nan 8.250 nan 0.000 0.439 326 E N 0.948 121.133 120.200 -0.025 0.000 2.204 326 E HA -0.077 4.394 4.350 0.203 0.000 0.194 326 E C 0.901 177.493 176.600 -0.013 0.000 0.989 326 E CA 0.369 56.761 56.400 -0.013 0.000 0.824 326 E CB 0.108 29.807 29.700 -0.001 0.000 0.756 326 E HN 0.297 nan 8.360 nan 0.000 0.477 332 P HA 0.745 nan 4.420 nan 0.000 0.287 332 P C -0.634 176.644 177.300 -0.038 0.000 1.279 332 P CA -0.428 62.650 63.100 -0.036 0.000 0.867 332 P CB 2.091 33.783 31.700 -0.012 0.000 1.127 333 S N 0.525 116.209 115.700 -0.026 0.000 2.593 333 S HA 0.525 5.116 4.470 0.203 0.000 0.297 333 S C -0.502 174.098 174.600 -0.001 0.000 1.112 333 S CA -0.630 57.559 58.200 -0.018 0.000 1.043 333 S CB 0.280 63.464 63.200 -0.027 0.000 1.054 333 S HN 0.330 nan 8.310 nan 0.000 0.516 334 L N 3.083 124.311 121.223 0.009 0.000 2.371 334 L HA 0.651 5.112 4.340 0.203 0.000 0.272 334 L C 0.274 177.138 176.870 -0.010 0.000 1.124 334 L CA 0.096 54.941 54.840 0.008 0.000 0.816 334 L CB 0.899 42.972 42.059 0.024 0.000 1.129 334 L HN 0.798 nan 8.230 nan 0.000 0.448 335 A N 3.023 125.838 122.820 -0.007 0.000 2.288 335 A HA 0.525 4.966 4.320 0.203 0.000 0.320 335 A C 0.483 178.064 177.584 -0.005 0.000 1.217 335 A CA -0.415 51.617 52.037 -0.008 0.000 0.840 335 A CB -0.129 18.870 19.000 -0.003 0.000 1.179 335 A HN 0.885 nan 8.150 nan 0.000 0.504 336 N N 0.252 118.950 118.700 -0.004 0.000 2.708 336 N HA -0.263 4.599 4.740 0.203 0.000 0.249 336 N C 1.029 176.543 175.510 0.007 0.000 1.097 336 N CA 0.993 54.046 53.050 0.005 0.000 0.710 336 N CB -0.715 37.779 38.487 0.011 0.000 1.032 336 N HN 0.936 nan 8.380 nan 0.000 0.551 337 A N 0.062 122.878 122.820 -0.007 0.000 1.898 337 A HA -0.074 4.368 4.320 0.203 0.000 0.216 337 A C 2.064 179.658 177.584 0.017 0.000 1.181 337 A CA 1.486 53.518 52.037 -0.008 0.000 0.620 337 A CB -0.481 18.504 19.000 -0.025 0.000 0.819 337 A HN 0.595 nan 8.150 nan 0.000 0.442 338 I N -2.191 118.390 120.570 0.019 0.000 2.226 338 I HA -0.165 4.126 4.170 0.203 0.000 0.245 338 I C 1.938 178.104 176.117 0.082 0.000 1.100 338 I CA 2.299 63.637 61.300 0.062 0.000 1.374 338 I CB -0.477 37.573 38.000 0.083 0.000 1.057 338 I HN 0.171 nan 8.210 nan 0.000 0.413 339 E N 1.240 121.479 120.200 0.064 0.000 2.106 339 E HA -0.189 4.283 4.350 0.203 0.000 0.192 339 E C 2.076 178.724 176.600 0.080 0.000 0.984 339 E CA 1.197 57.636 56.400 0.065 0.000 0.806 339 E CB -0.272 29.455 29.700 0.045 0.000 0.750 339 E HN 0.549 nan 8.360 nan 0.000 0.458 340 N N -0.199 118.552 118.700 0.085 0.000 2.188 340 N HA -0.128 4.734 4.740 0.203 0.000 0.184 340 N C 1.701 177.355 175.510 0.240 0.000 1.018 340 N CA 1.009 54.134 53.050 0.124 0.000 0.858 340 N CB 0.027 38.572 38.487 0.096 0.000 0.989 340 N HN 0.206 nan 8.380 nan 0.000 0.426 341 M N 0.339 120.055 119.600 0.193 0.000 2.175 341 M HA -0.055 4.547 4.480 0.203 0.000 0.264 341 M C 2.091 178.564 176.300 0.288 0.000 1.063 341 M CA 1.124 56.558 55.300 0.224 0.000 1.119 341 M CB -0.131 32.530 32.600 0.101 0.000 1.377 341 M HN 0.035 nan 8.290 nan 0.000 0.415 342 R N 0.363 120.980 120.500 0.194 0.000 2.193 342 R HA -0.115 4.347 4.340 0.203 0.000 0.229 342 R C 1.918 178.310 176.300 0.152 0.000 1.110 342 R CA 1.021 57.216 56.100 0.158 0.000 0.988 342 R CB -0.221 30.144 30.300 0.108 0.000 0.871 342 R HN 0.421 nan 8.270 nan 0.000 0.458 343 K N -0.332 120.155 120.400 0.145 0.000 2.209 343 K HA -0.106 4.336 4.320 0.203 0.000 0.204 343 K C 1.363 177.940 176.600 -0.039 0.000 1.048 343 K CA 1.116 57.410 56.287 0.011 0.000 0.940 343 K CB -0.042 32.407 32.500 -0.085 0.000 0.729 343 K HN 0.113 nan 8.250 nan 0.000 0.451 344 F N 1.269 121.277 119.950 0.098 0.000 2.748 344 F HA -0.008 4.653 4.527 0.224 0.000 0.299 344 F C 0.982 176.861 175.800 0.132 0.000 1.154 344 F CA 0.063 58.150 58.000 0.144 0.000 1.446 344 F CB -0.142 39.019 39.000 0.267 0.000 1.112 344 F HN -0.053 nan 8.300 nan 0.000 0.584 345 Q N 1.251 121.188 119.800 0.229 0.000 2.286 345 Q HA 0.075 4.537 4.340 0.203 0.000 0.267 345 Q C 0.333 176.397 176.000 0.107 0.000 1.028 345 Q CA 0.478 56.378 55.803 0.162 0.000 0.901 345 Q CB -0.329 28.481 28.738 0.120 0.000 1.183 345 Q HN 0.390 nan 8.270 nan 0.000 0.392 346 N N 1.190 119.954 118.700 0.105 0.000 2.776 346 N HA -0.204 4.658 4.740 0.203 0.000 0.250 346 N C -1.164 174.374 175.510 0.047 0.000 1.112 346 N CA 0.537 53.625 53.050 0.064 0.000 0.733 346 N CB -0.723 37.789 38.487 0.042 0.000 1.097 346 N HN 0.681 nan 8.380 nan 0.000 0.558 347 S N -0.560 115.177 115.700 0.062 0.000 2.632 347 S HA 0.324 4.916 4.470 0.203 0.000 0.271 347 S C 0.210 174.821 174.600 0.018 0.000 1.260 347 S CA -0.833 57.375 58.200 0.014 0.000 1.010 347 S CB 1.610 64.801 63.200 -0.015 0.000 0.965 347 S HN 0.079 nan 8.310 nan 0.000 0.534 348 Q N 1.438 121.235 119.800 -0.005 0.000 2.330 348 Q HA 0.132 4.593 4.340 0.203 0.000 0.279 348 Q C 0.964 176.988 176.000 0.040 0.000 1.024 348 Q CA -0.040 55.774 55.803 0.018 0.000 0.900 348 Q CB 0.607 29.351 28.738 0.009 0.000 1.221 348 Q HN 0.675 nan 8.270 nan 0.000 0.396 349 K N 1.755 122.205 120.400 0.084 0.000 2.147 349 K HA -0.135 4.307 4.320 0.203 0.000 0.205 349 K C 1.757 178.515 176.600 0.265 0.000 1.049 349 K CA 0.587 56.974 56.287 0.168 0.000 0.936 349 K CB -0.084 32.495 32.500 0.131 0.000 0.722 349 K HN 0.374 nan 8.250 nan 0.000 0.446 350 L N 1.029 122.376 121.223 0.207 0.000 2.141 350 L HA -0.031 4.431 4.340 0.203 0.000 0.209 350 L C 2.133 179.030 176.870 0.045 0.000 1.094 350 L CA 1.558 56.453 54.840 0.092 0.000 0.763 350 L CB -0.573 41.552 42.059 0.111 0.000 0.908 350 L HN 0.097 nan 8.230 nan 0.000 0.437 351 A N -1.289 121.537 122.820 0.010 0.000 1.929 351 A HA -0.188 4.254 4.320 0.203 0.000 0.216 351 A C 2.191 179.767 177.584 -0.013 0.000 1.176 351 A CA 1.467 53.470 52.037 -0.057 0.000 0.628 351 A CB -0.433 18.505 19.000 -0.103 0.000 0.816 351 A HN 0.613 nan 8.150 nan 0.000 0.444 352 Q N -0.608 119.176 119.800 -0.027 0.000 2.046 352 Q HA -0.101 4.361 4.340 0.203 0.000 0.200 352 Q C 2.478 178.455 176.000 -0.038 0.000 0.975 352 Q CA 1.352 57.063 55.803 -0.153 0.000 0.836 352 Q CB -0.374 28.138 28.738 -0.377 0.000 0.896 352 Q HN 0.668 nan 8.270 nan 0.000 0.428 353 A N 1.158 124.025 122.820 0.077 0.000 1.908 353 A HA -0.181 4.261 4.320 0.203 0.000 0.218 353 A C 2.275 180.163 177.584 0.507 0.000 1.181 353 A CA 1.744 53.920 52.037 0.233 0.000 0.627 353 A CB -0.818 18.095 19.000 -0.144 0.000 0.818 353 A HN 0.416 nan 8.150 nan 0.000 0.445 354 A N -0.224 122.870 122.820 0.457 0.000 1.845 354 A HA -0.047 4.395 4.320 0.203 0.000 0.215 354 A C 2.181 179.960 177.584 0.326 0.000 1.195 354 A CA 1.549 53.930 52.037 0.573 0.000 0.616 354 A CB -0.716 18.505 19.000 0.368 0.000 0.832 354 A HN 0.465 nan 8.150 nan 0.000 0.443 355 L N -1.033 120.320 121.223 0.215 0.000 2.083 355 L HA -0.160 4.302 4.340 0.203 0.000 0.209 355 L C 2.546 179.547 176.870 0.218 0.000 1.083 355 L CA 1.032 55.992 54.840 0.200 0.000 0.752 355 L CB -0.507 41.704 42.059 0.253 0.000 0.899 355 L HN 0.460 nan 8.230 nan 0.000 0.433 356 L N -1.083 120.307 121.223 0.277 0.000 2.083 356 L HA -0.258 4.204 4.340 0.203 0.000 0.209 356 L C 2.443 179.444 176.870 0.218 0.000 1.083 356 L CA 1.749 56.789 54.840 0.333 0.000 0.752 356 L CB -0.660 41.684 42.059 0.476 0.000 0.899 356 L HN 0.175 nan 8.230 nan 0.000 0.433 357 Y N -0.523 119.735 120.300 -0.071 0.000 2.200 357 Y HA -0.226 4.441 4.550 0.196 0.000 0.290 357 Y C 2.354 178.112 175.900 -0.236 0.000 1.137 357 Y CA 2.061 59.834 58.100 -0.545 0.000 1.163 357 Y CB -0.225 37.707 38.460 -0.880 0.000 0.988 357 Y HN 0.199 nan 8.280 nan 0.000 0.518 358 M N -0.431 119.117 119.600 -0.086 0.000 2.117 358 M HA -0.180 4.422 4.480 0.203 0.000 0.262 358 M C 2.438 178.674 176.300 -0.107 0.000 1.065 358 M CA 1.935 57.177 55.300 -0.096 0.000 1.114 358 M CB -0.440 32.183 32.600 0.040 0.000 1.361 358 M HN 0.367 nan 8.290 nan 0.000 0.408 359 A N -0.285 122.507 122.820 -0.047 0.000 1.898 359 A HA -0.104 4.337 4.320 0.203 0.000 0.214 359 A C 2.285 179.809 177.584 -0.100 0.000 1.183 359 A CA 1.787 53.791 52.037 -0.055 0.000 0.622 359 A CB -0.752 18.236 19.000 -0.021 0.000 0.824 359 A HN 0.546 nan 8.150 nan 0.000 0.444 360 S N -1.305 114.337 115.700 -0.096 0.000 2.458 360 S HA 0.061 4.653 4.470 0.203 0.000 0.223 360 S C 1.535 176.076 174.600 -0.099 0.000 1.019 360 S CA 0.894 59.043 58.200 -0.086 0.000 0.937 360 S CB 0.065 63.276 63.200 0.019 0.000 0.788 360 S HN 0.411 nan 8.310 nan 0.000 0.511 361 K N -0.277 119.979 120.400 -0.242 0.000 2.425 361 K HA 0.403 4.845 4.320 0.203 0.000 0.201 361 K C 0.580 177.095 176.600 -0.142 0.000 1.128 361 K CA 0.054 56.209 56.287 -0.219 0.000 1.000 361 K CB 0.165 32.329 32.500 -0.560 0.000 0.961 361 K HN 0.270 nan 8.250 nan 0.000 0.555 362 L N 1.506 122.584 121.223 -0.243 0.000 2.664 362 L HA 0.099 4.561 4.340 0.203 0.000 0.233 362 L C 0.732 177.554 176.870 -0.080 0.000 1.113 362 L CA 0.717 55.467 54.840 -0.149 0.000 0.896 362 L CB 0.049 41.991 42.059 -0.195 0.000 1.163 362 L HN 0.059 nan 8.230 nan 0.000 0.497 363 T N -2.006 112.506 114.554 -0.069 0.000 2.889 363 T HA 0.484 4.956 4.350 0.203 0.000 0.291 363 T C 0.585 175.276 174.700 -0.016 0.000 0.995 363 T CA -0.455 61.623 62.100 -0.037 0.000 1.092 363 T CB 1.409 70.254 68.868 -0.038 0.000 0.954 363 T HN 0.213 nan 8.240 nan 0.000 0.506 364 S N 1.969 117.666 115.700 -0.004 0.000 2.645 364 S HA 0.164 4.755 4.470 0.203 0.000 0.266 364 S C 1.277 175.897 174.600 0.032 0.000 1.258 364 S CA -0.812 57.395 58.200 0.012 0.000 0.990 364 S CB 1.131 64.338 63.200 0.011 0.000 0.967 364 S HN 0.807 nan 8.310 nan 0.000 0.556 365 Q N 0.549 120.380 119.800 0.051 0.000 2.124 365 Q HA -0.178 4.283 4.340 0.203 0.000 0.202 365 Q C 1.529 177.562 176.000 0.056 0.000 0.977 365 Q CA 2.033 57.878 55.803 0.071 0.000 0.850 365 Q CB -0.510 28.281 28.738 0.088 0.000 0.901 365 Q HN 0.872 nan 8.270 nan 0.000 0.429 366 E N 0.652 120.878 120.200 0.042 0.000 2.110 366 E HA -0.159 4.312 4.350 0.203 0.000 0.193 366 E C 1.865 178.484 176.600 0.031 0.000 0.988 366 E CA 1.411 57.832 56.400 0.035 0.000 0.804 366 E CB -0.008 29.709 29.700 0.027 0.000 0.745 366 E HN 0.472 nan 8.360 nan 0.000 0.458 367 E N -0.647 119.568 120.200 0.026 0.000 2.158 367 E HA -0.078 4.393 4.350 0.203 0.000 0.191 367 E C 1.668 178.281 176.600 0.022 0.000 0.982 367 E CA 1.508 57.919 56.400 0.018 0.000 0.823 367 E CB 0.103 29.808 29.700 0.008 0.000 0.766 367 E HN 0.366 nan 8.360 nan 0.000 0.468 368 T N -1.543 113.031 114.554 0.032 0.000 3.040 368 T HA 0.150 4.621 4.350 0.203 0.000 0.250 368 T C 1.550 176.299 174.700 0.082 0.000 1.058 368 T CA -0.244 61.883 62.100 0.045 0.000 0.988 368 T CB 0.365 69.253 68.868 0.033 0.000 0.993 368 T HN -0.093 nan 8.240 nan 0.000 0.519 369 K N 1.631 122.075 120.400 0.073 0.000 2.015 369 K HA -0.257 4.185 4.320 0.203 0.000 0.216 369 K C 2.231 178.883 176.600 0.087 0.000 1.052 369 K CA 2.111 58.444 56.287 0.077 0.000 0.937 369 K CB -0.306 32.228 32.500 0.056 0.000 0.719 369 K HN 0.556 nan 8.250 nan 0.000 0.446 370 E N 0.344 120.589 120.200 0.075 0.000 2.077 370 E HA -0.179 4.292 4.350 0.203 0.000 0.193 370 E C 2.252 178.932 176.600 0.133 0.000 0.989 370 E CA 1.003 57.452 56.400 0.081 0.000 0.800 370 E CB -0.024 29.709 29.700 0.056 0.000 0.746 370 E HN 0.302 nan 8.360 nan 0.000 0.452 371 L N 0.179 121.494 121.223 0.152 0.000 2.046 371 L HA -0.171 4.290 4.340 0.203 0.000 0.208 371 L C 2.660 179.767 176.870 0.394 0.000 1.077 371 L CA 1.560 56.558 54.840 0.264 0.000 0.747 371 L CB -0.594 41.553 42.059 0.146 0.000 0.896 371 L HN 0.140 nan 8.230 nan 0.000 0.432 372 T N -0.990 113.743 114.554 0.298 0.000 2.788 372 T HA -0.170 4.301 4.350 0.203 0.000 0.268 372 T C 1.448 176.289 174.700 0.235 0.000 1.044 372 T CA 1.473 63.764 62.100 0.318 0.000 1.139 372 T CB -0.251 68.762 68.868 0.242 0.000 0.867 372 T HN 0.310 nan 8.240 nan 0.000 0.454 373 D N 0.837 121.338 120.400 0.168 0.000 2.144 373 D HA 0.031 4.792 4.640 0.203 0.000 0.200 373 D C 2.051 178.428 176.300 0.128 0.000 0.978 373 D CA 0.685 54.754 54.000 0.115 0.000 0.833 373 D CB -0.281 40.563 40.800 0.073 0.000 0.961 373 D HN 0.371 nan 8.370 nan 0.000 0.470 374 I N 0.122 120.796 120.570 0.173 0.000 2.202 374 I HA -0.218 4.074 4.170 0.203 0.000 0.242 374 I C 2.216 178.381 176.117 0.080 0.000 1.091 374 I CA 0.549 61.946 61.300 0.161 0.000 1.368 374 I CB -0.205 37.938 38.000 0.239 0.000 1.058 374 I HN -0.119 nan 8.210 nan 0.000 0.410 375 F N 2.014 121.907 119.950 -0.094 0.000 2.065 375 F HA -0.270 4.368 4.527 0.184 0.000 0.298 375 F C 2.700 178.374 175.800 -0.211 0.000 1.112 375 F CA 1.765 59.541 58.000 -0.373 0.000 1.212 375 F CB -0.273 38.618 39.000 -0.181 0.000 0.975 375 F HN -0.158 nan 8.300 nan 0.000 0.476 376 R N -1.280 119.221 120.500 0.002 0.000 2.105 376 R HA -0.240 4.222 4.340 0.203 0.000 0.239 376 R C 2.192 178.420 176.300 -0.121 0.000 1.135 376 R CA 1.754 57.804 56.100 -0.083 0.000 0.967 376 R CB -0.847 29.455 30.300 0.004 0.000 0.861 376 R HN 0.469 nan 8.270 nan 0.000 0.442 377 H N 0.651 119.639 119.070 -0.136 0.000 2.293 377 H HA -0.036 4.641 4.556 0.202 0.000 0.300 377 H C 1.850 177.079 175.328 -0.165 0.000 1.082 377 H CA 1.971 57.948 56.048 -0.118 0.000 1.308 377 H CB -0.063 29.658 29.762 -0.068 0.000 1.375 377 H HN 0.071 nan 8.280 nan 0.000 0.495 378 I N 0.028 120.468 120.570 -0.218 0.000 2.286 378 I HA -0.181 4.110 4.170 0.203 0.000 0.248 378 I C 0.853 176.753 176.117 -0.361 0.000 1.115 378 I CA 1.168 62.297 61.300 -0.284 0.000 1.392 378 I CB -0.231 37.606 38.000 -0.272 0.000 1.065 378 I HN 0.279 nan 8.210 nan 0.000 0.418 379 D N 1.853 121.959 120.400 -0.490 0.000 2.662 379 D HA -0.026 4.736 4.640 0.203 0.000 0.228 379 D C 1.312 177.448 176.300 -0.272 0.000 1.093 379 D CA 0.303 54.033 54.000 -0.450 0.000 1.075 379 D CB 0.096 40.496 40.800 -0.667 0.000 1.122 379 D HN 0.130 nan 8.370 nan 0.000 0.475 380 K N 0.822 121.087 120.400 -0.225 0.000 2.089 380 K HA -0.221 4.220 4.320 0.203 0.000 0.210 380 K C 1.377 177.911 176.600 -0.109 0.000 1.048 380 K CA 1.497 57.682 56.287 -0.170 0.000 0.926 380 K CB -0.128 32.284 32.500 -0.147 0.000 0.714 380 K HN 0.382 nan 8.250 nan 0.000 0.448 381 N N -0.172 118.477 118.700 -0.084 0.000 2.398 381 N HA -0.009 4.853 4.740 0.203 0.000 0.188 381 N C 0.854 176.356 175.510 -0.015 0.000 1.122 381 N CA 0.878 53.905 53.050 -0.038 0.000 0.866 381 N CB 0.109 38.585 38.487 -0.018 0.000 0.970 381 N HN 0.240 nan 8.380 nan 0.000 0.462 382 G N 1.600 110.374 108.800 -0.042 0.000 2.258 382 G HA2 -0.344 3.738 3.960 0.203 0.000 0.274 382 G HA3 -0.344 3.738 3.960 0.203 0.000 0.274 382 G C 0.370 175.349 174.900 0.132 0.000 1.021 382 G CA 0.727 45.833 45.100 0.010 0.000 0.798 382 G HN 0.697 nan 8.290 nan 0.000 0.507 383 D N -0.664 119.799 120.400 0.106 0.000 2.349 383 D HA 0.310 5.072 4.640 0.203 0.000 0.224 383 D C 1.808 178.341 176.300 0.388 0.000 1.029 383 D CA 0.566 54.695 54.000 0.215 0.000 0.879 383 D CB -0.655 40.208 40.800 0.105 0.000 0.906 383 D HN 1.513 nan 8.370 nan 0.000 0.528 384 G N -0.213 108.745 108.800 0.263 0.000 2.148 384 G HA2 -0.297 3.785 3.960 0.203 0.000 0.254 384 G HA3 -0.297 3.785 3.960 0.203 0.000 0.254 384 G C -0.067 175.098 174.900 0.441 0.000 0.981 384 G CA 0.275 45.546 45.100 0.286 0.000 0.670 384 G HN 0.519 nan 8.290 nan 0.000 0.528 385 Q N -0.914 119.021 119.800 0.226 0.000 2.347 385 Q HA 0.700 5.162 4.340 0.203 0.000 0.271 385 Q C -0.237 175.773 176.000 0.017 0.000 1.064 385 Q CA -0.755 55.147 55.803 0.164 0.000 0.800 385 Q CB 2.135 30.805 28.738 -0.112 0.000 1.304 385 Q HN 0.270 nan 8.270 nan 0.000 0.438 386 L N 3.122 124.403 121.223 0.096 0.000 2.262 386 L HA 0.380 4.842 4.340 0.203 0.000 0.288 386 L C -0.391 176.595 176.870 0.194 0.000 1.035 386 L CA -0.822 54.025 54.840 0.011 0.000 0.820 386 L CB 0.275 42.294 42.059 -0.067 0.000 1.204 386 L HN 0.677 nan 8.230 nan 0.000 0.424 387 D N 1.358 121.882 120.400 0.206 0.000 2.387 387 D HA 0.160 4.921 4.640 0.203 0.000 0.251 387 D C 1.077 177.446 176.300 0.115 0.000 1.141 387 D CA -0.779 53.393 54.000 0.286 0.000 0.987 387 D CB 0.975 41.975 40.800 0.333 0.000 1.116 387 D HN 0.270 nan 8.370 nan 0.000 0.491 388 R N -0.686 119.853 120.500 0.065 0.000 2.112 388 R HA -0.297 4.164 4.340 0.203 0.000 0.242 388 R C 1.889 178.206 176.300 0.028 0.000 1.137 388 R CA 1.968 58.086 56.100 0.030 0.000 0.944 388 R CB -0.227 30.073 30.300 -0.000 0.000 0.857 388 R HN 0.553 nan 8.270 nan 0.000 0.435 389 Q N 0.577 120.393 119.800 0.026 0.000 2.124 389 Q HA -0.148 4.313 4.340 0.203 0.000 0.202 389 Q C 1.591 177.594 176.000 0.006 0.000 0.977 389 Q CA 1.923 57.734 55.803 0.012 0.000 0.850 389 Q CB 0.057 28.801 28.738 0.010 0.000 0.901 389 Q HN 0.445 nan 8.270 nan 0.000 0.429 390 E N -0.844 119.358 120.200 0.004 0.000 2.077 390 E HA -0.163 4.309 4.350 0.203 0.000 0.193 390 E C 1.623 178.217 176.600 -0.010 0.000 0.989 390 E CA 0.874 57.256 56.400 -0.031 0.000 0.800 390 E CB -0.026 29.634 29.700 -0.068 0.000 0.746 390 E HN 0.230 nan 8.360 nan 0.000 0.452 391 L N 0.661 121.902 121.223 0.029 0.000 2.046 391 L HA -0.165 4.296 4.340 0.203 0.000 0.208 391 L C 2.190 179.142 176.870 0.136 0.000 1.077 391 L CA 1.472 56.365 54.840 0.088 0.000 0.747 391 L CB -0.823 41.301 42.059 0.109 0.000 0.896 391 L HN 0.208 nan 8.230 nan 0.000 0.432 392 I N -0.393 120.218 120.570 0.068 0.000 2.142 392 I HA -0.296 3.996 4.170 0.203 0.000 0.240 392 I C 2.133 178.288 176.117 0.063 0.000 1.078 392 I CA 1.264 62.583 61.300 0.032 0.000 1.343 392 I CB -0.323 37.667 38.000 -0.017 0.000 1.046 392 I HN 0.219 nan 8.210 nan 0.000 0.405 393 D N 0.748 121.170 120.400 0.036 0.000 2.117 393 D HA -0.113 4.649 4.640 0.203 0.000 0.197 393 D C 1.861 178.193 176.300 0.053 0.000 0.987 393 D CA 1.526 55.541 54.000 0.025 0.000 0.829 393 D CB -0.451 40.342 40.800 -0.013 0.000 0.961 393 D HN 0.396 nan 8.370 nan 0.000 0.460 394 G N -0.890 107.945 108.800 0.058 0.000 3.518 394 G HA2 -0.068 4.013 3.960 0.203 0.000 0.273 394 G HA3 -0.068 4.013 3.960 0.203 0.000 0.273 394 G C 0.810 175.787 174.900 0.129 0.000 1.199 394 G CA -0.404 44.743 45.100 0.078 0.000 0.899 394 G HN 0.155 nan 8.290 nan 0.000 0.533 395 Y N 2.121 122.442 120.300 0.035 0.000 2.293 395 Y HA -0.205 4.465 4.550 0.199 0.000 0.291 395 Y C 2.873 178.805 175.900 0.053 0.000 1.137 395 Y CA 1.756 59.884 58.100 0.046 0.000 1.202 395 Y CB 0.138 38.619 38.460 0.034 0.000 0.990 395 Y HN 0.353 nan 8.280 nan 0.000 0.537 396 S N -0.571 115.178 115.700 0.082 0.000 2.419 396 S HA -0.165 4.427 4.470 0.203 0.000 0.233 396 S C 1.803 176.383 174.600 -0.034 0.000 1.016 396 S CA 1.096 59.307 58.200 0.019 0.000 0.974 396 S CB -0.288 62.948 63.200 0.060 0.000 0.786 396 S HN 0.326 nan 8.310 nan 0.000 0.492 397 K N 0.883 121.278 120.400 -0.009 0.000 2.305 397 K HA 0.291 4.732 4.320 0.203 0.000 0.199 397 K C 1.867 178.456 176.600 -0.018 0.000 1.047 397 K CA 0.369 56.652 56.287 -0.006 0.000 0.976 397 K CB -0.339 32.186 32.500 0.041 0.000 0.765 397 K HN 0.440 nan 8.250 nan 0.000 0.474 398 L N 0.606 121.776 121.223 -0.089 0.000 2.121 398 L HA -0.089 4.372 4.340 0.203 0.000 0.200 398 L C 2.503 179.250 176.870 -0.204 0.000 1.077 398 L CA 1.167 55.940 54.840 -0.111 0.000 0.766 398 L CB -0.573 41.395 42.059 -0.153 0.000 0.931 398 L HN 0.094 nan 8.230 nan 0.000 0.452 399 S N -0.670 114.779 115.700 -0.418 0.000 2.402 399 S HA 0.010 4.602 4.470 0.203 0.000 0.229 399 S C 1.738 176.259 174.600 -0.131 0.000 1.021 399 S CA 0.938 58.950 58.200 -0.312 0.000 0.974 399 S CB -0.020 62.916 63.200 -0.440 0.000 0.800 399 S HN 0.606 nan 8.310 nan 0.000 0.484 400 G N 1.040 109.777 108.800 -0.106 0.000 2.358 400 G HA2 -0.249 3.833 3.960 0.203 0.000 0.224 400 G HA3 -0.249 3.833 3.960 0.203 0.000 0.224 400 G C -0.071 174.816 174.900 -0.022 0.000 1.073 400 G CA 0.134 45.206 45.100 -0.046 0.000 0.635 400 G HN 0.601 nan 8.290 nan 0.000 0.509 401 E N 1.097 121.291 120.200 -0.011 0.000 2.373 401 E HA 0.494 4.966 4.350 0.203 0.000 0.263 401 E C -0.152 176.474 176.600 0.044 0.000 1.073 401 E CA -0.329 56.086 56.400 0.025 0.000 0.894 401 E CB 0.755 30.484 29.700 0.049 0.000 1.008 401 E HN 0.334 nan 8.360 nan 0.000 0.420 402 E N 0.731 120.961 120.200 0.050 0.000 2.331 402 E HA 0.149 4.621 4.350 0.203 0.000 0.272 402 E C -1.175 175.473 176.600 0.079 0.000 1.036 402 E CA -0.309 56.126 56.400 0.057 0.000 0.864 402 E CB 1.171 30.895 29.700 0.039 0.000 1.035 402 E HN 0.111 nan 8.360 nan 0.000 0.408 403 V N 2.885 122.852 119.914 0.089 0.000 2.465 403 V HA 0.591 4.833 4.120 0.203 0.000 0.279 403 V C 0.324 176.439 176.094 0.035 0.000 1.045 403 V CA -0.680 61.672 62.300 0.085 0.000 0.938 403 V CB 1.111 33.001 31.823 0.112 0.000 0.986 403 V HN 0.787 nan 8.190 nan 0.000 0.467 404 A N 3.764 126.598 122.820 0.024 0.000 2.256 404 A HA 0.656 5.098 4.320 0.203 0.000 0.318 404 A C 1.184 178.716 177.584 -0.087 0.000 1.103 404 A CA 0.024 52.055 52.037 -0.010 0.000 0.860 404 A CB 1.303 20.329 19.000 0.043 0.000 1.182 404 A HN 1.283 nan 8.150 nan 0.000 0.501 405 V N -1.974 117.800 119.914 -0.234 0.000 2.594 405 V HA -0.011 4.230 4.120 0.203 0.000 0.253 405 V C 0.810 176.609 176.094 -0.491 0.000 1.069 405 V CA 1.160 63.192 62.300 -0.447 0.000 1.082 405 V CB -1.568 29.863 31.823 -0.654 0.000 0.680 405 V HN 0.517 nan 8.190 nan 0.000 0.469 410 Q N 0.809 120.591 119.800 -0.030 0.000 2.096 410 Q HA 0.014 4.476 4.340 0.203 0.000 0.197 410 Q C 2.127 178.067 176.000 -0.101 0.000 0.964 410 Q CA 1.793 57.573 55.803 -0.039 0.000 0.838 410 Q CB -0.421 28.310 28.738 -0.012 0.000 0.906 410 Q HN 0.546 nan 8.270 nan 0.000 0.444 411 I N -0.458 120.008 120.570 -0.174 0.000 2.286 411 I HA -0.187 4.105 4.170 0.203 0.000 0.248 411 I C 1.590 177.527 176.117 -0.300 0.000 1.115 411 I CA 1.727 62.797 61.300 -0.383 0.000 1.392 411 I CB -0.179 37.536 38.000 -0.474 0.000 1.065 411 I HN 0.191 nan 8.210 nan 0.000 0.418 412 E N 0.700 120.805 120.200 -0.158 0.000 2.106 412 E HA -0.139 4.333 4.350 0.203 0.000 0.192 412 E C 2.242 178.803 176.600 -0.065 0.000 0.984 412 E CA 1.417 57.760 56.400 -0.096 0.000 0.806 412 E CB -0.081 29.583 29.700 -0.059 0.000 0.750 412 E HN 0.576 nan 8.360 nan 0.000 0.458 413 S N 0.866 116.532 115.700 -0.056 0.000 2.368 413 S HA -0.153 4.438 4.470 0.203 0.000 0.224 413 S C 1.904 176.497 174.600 -0.012 0.000 1.029 413 S CA 0.997 59.182 58.200 -0.025 0.000 0.988 413 S CB -0.095 63.096 63.200 -0.015 0.000 0.838 413 S HN 0.157 nan 8.310 nan 0.000 0.462 414 E N 0.938 121.119 120.200 -0.032 0.000 2.150 414 E HA -0.045 4.426 4.350 0.203 0.000 0.193 414 E C 1.882 178.515 176.600 0.055 0.000 0.985 414 E CA 0.565 56.977 56.400 0.021 0.000 0.814 414 E CB -0.171 29.545 29.700 0.027 0.000 0.752 414 E HN 0.211 nan 8.360 nan 0.000 0.466 415 V N 1.225 121.138 119.914 -0.002 0.000 2.358 415 V HA -0.216 4.026 4.120 0.203 0.000 0.246 415 V C 1.422 177.543 176.094 0.045 0.000 1.047 415 V CA 1.998 64.325 62.300 0.045 0.000 1.035 415 V CB -0.368 31.455 31.823 0.000 0.000 0.658 415 V HN 0.289 nan 8.190 nan 0.000 0.452 416 D N 0.222 120.634 120.400 0.020 0.000 2.219 416 D HA -0.064 4.698 4.640 0.203 0.000 0.205 416 D C 2.163 178.485 176.300 0.038 0.000 0.970 416 D CA 1.405 55.417 54.000 0.020 0.000 0.851 416 D CB -0.061 40.743 40.800 0.006 0.000 0.943 416 D HN 0.461 nan 8.370 nan 0.000 0.488 417 A N 0.752 123.602 122.820 0.050 0.000 1.897 417 A HA -0.076 4.366 4.320 0.203 0.000 0.215 417 A C 2.326 179.961 177.584 0.085 0.000 1.181 417 A CA 0.613 52.689 52.037 0.066 0.000 0.620 417 A CB -0.586 18.456 19.000 0.071 0.000 0.821 417 A HN 0.131 nan 8.150 nan 0.000 0.443 418 I N -0.417 120.211 120.570 0.097 0.000 2.226 418 I HA -0.254 4.038 4.170 0.203 0.000 0.245 418 I C 2.385 178.546 176.117 0.073 0.000 1.100 418 I CA 1.069 62.431 61.300 0.103 0.000 1.374 418 I CB -0.239 37.844 38.000 0.138 0.000 1.057 418 I HN 0.280 nan 8.210 nan 0.000 0.413 419 L N 0.166 121.426 121.223 0.063 0.000 2.083 419 L HA -0.140 4.322 4.340 0.203 0.000 0.209 419 L C 2.591 179.485 176.870 0.041 0.000 1.083 419 L CA 1.562 56.426 54.840 0.041 0.000 0.752 419 L CB -0.906 41.168 42.059 0.025 0.000 0.899 419 L HN 0.319 nan 8.230 nan 0.000 0.433 420 G N -0.951 107.882 108.800 0.055 0.000 2.408 420 G HA2 -0.185 3.896 3.960 0.203 0.000 0.217 420 G HA3 -0.185 3.896 3.960 0.203 0.000 0.217 420 G C 1.661 176.626 174.900 0.109 0.000 1.150 420 G CA 0.796 45.938 45.100 0.070 0.000 0.776 420 G HN 0.476 nan 8.290 nan 0.000 0.542 421 A N 0.850 123.744 122.820 0.124 0.000 1.861 421 A HA 0.549 4.991 4.320 0.203 0.000 0.212 421 A C 2.689 180.384 177.584 0.185 0.000 1.199 421 A CA 1.728 53.885 52.037 0.201 0.000 0.613 421 A CB -0.630 18.503 19.000 0.223 0.000 0.846 421 A HN 0.652 nan 8.150 nan 0.000 0.446 422 A N -0.482 122.324 122.820 -0.023 0.000 2.067 422 A HA 0.036 4.478 4.320 0.203 0.000 0.217 422 A C 0.992 178.248 177.584 -0.546 0.000 1.156 422 A CA 1.141 52.952 52.037 -0.377 0.000 0.683 422 A CB -0.363 18.470 19.000 -0.279 0.000 0.808 422 A HN 0.367 nan 8.150 nan 0.000 0.455 423 D N -0.212 120.089 120.400 -0.165 0.000 2.498 423 D HA 0.222 4.984 4.640 0.203 0.000 0.229 423 D C 0.572 176.915 176.300 0.071 0.000 1.188 423 D CA -0.373 53.584 54.000 -0.072 0.000 1.028 423 D CB -0.790 40.019 40.800 0.015 0.000 1.087 423 D HN 0.449 nan 8.370 nan 0.000 0.510 424 F N 0.551 120.559 119.950 0.097 0.000 2.216 424 F HA -0.133 4.525 4.527 0.218 0.000 0.300 424 F C 2.137 178.000 175.800 0.104 0.000 1.085 424 F CA 0.403 58.469 58.000 0.110 0.000 1.326 424 F CB 0.117 39.195 39.000 0.130 0.000 1.027 424 F HN 0.288 nan 8.300 nan 0.000 0.497 425 D N 0.319 120.875 120.400 0.260 0.000 2.349 425 D HA -0.039 4.722 4.640 0.203 0.000 0.214 425 D C 0.365 176.747 176.300 0.136 0.000 1.063 425 D CA -0.091 54.021 54.000 0.187 0.000 0.847 425 D CB -0.468 40.440 40.800 0.179 0.000 0.933 425 D HN 0.179 nan 8.370 nan 0.000 0.513 426 R N 0.343 120.917 120.500 0.122 0.000 3.416 426 R HA -0.189 4.273 4.340 0.203 0.000 0.263 426 R C 0.154 176.489 176.300 0.058 0.000 1.053 426 R CA 0.848 56.995 56.100 0.079 0.000 0.705 426 R CB -2.325 28.017 30.300 0.070 0.000 1.124 426 R HN 0.418 nan 8.270 nan 0.000 0.444 427 N N -0.488 118.259 118.700 0.080 0.000 2.336 427 N HA 0.057 4.918 4.740 0.203 0.000 0.189 427 N C 1.206 176.685 175.510 -0.051 0.000 1.113 427 N CA 0.889 53.989 53.050 0.084 0.000 0.858 427 N CB 0.747 39.351 38.487 0.195 0.000 0.970 427 N HN 0.457 nan 8.380 nan 0.000 0.471 428 G N -1.247 107.474 108.800 -0.133 0.000 2.195 428 G HA2 -0.247 3.834 3.960 0.203 0.000 0.246 428 G HA3 -0.247 3.834 3.960 0.203 0.000 0.246 428 G C -0.540 174.060 174.900 -0.500 0.000 0.984 428 G CA 0.385 45.269 45.100 -0.361 0.000 0.633 428 G HN 0.410 nan 8.290 nan 0.000 0.525 429 Y N -0.640 119.697 120.300 0.063 0.000 2.602 429 Y HA 0.732 5.365 4.550 0.140 0.000 0.342 429 Y C 0.579 176.527 175.900 0.080 0.000 1.029 429 Y CA -1.428 56.718 58.100 0.077 0.000 1.080 429 Y CB 1.288 39.812 38.460 0.106 0.000 1.284 429 Y HN 0.034 nan 8.280 nan 0.000 0.485 430 I N 3.254 123.988 120.570 0.273 0.000 2.291 430 I HA 0.150 4.441 4.170 0.203 0.000 0.290 430 I C -0.483 175.820 176.117 0.309 0.000 1.050 430 I CA -0.296 61.128 61.300 0.207 0.000 1.245 430 I CB 0.049 38.168 38.000 0.197 0.000 1.405 430 I HN 0.542 nan 8.210 nan 0.000 0.478 431 D N 4.276 124.827 120.400 0.253 0.000 2.377 431 D HA -0.058 4.704 4.640 0.203 0.000 0.245 431 D C 0.792 177.223 176.300 0.219 0.000 1.196 431 D CA -0.180 53.994 54.000 0.290 0.000 0.962 431 D CB 1.106 42.056 40.800 0.250 0.000 1.127 431 D HN 0.414 nan 8.370 nan 0.000 0.471 432 Y N 1.564 121.808 120.300 -0.093 0.000 2.053 432 Y HA -0.303 4.359 4.550 0.187 0.000 0.277 432 Y C 2.352 178.070 175.900 -0.304 0.000 1.159 432 Y CA 1.975 59.692 58.100 -0.638 0.000 1.125 432 Y CB -0.608 37.431 38.460 -0.700 0.000 0.969 432 Y HN 0.238 nan 8.280 nan 0.000 0.492 433 S N 0.071 115.595 115.700 -0.293 0.000 2.399 433 S HA -0.182 4.410 4.470 0.203 0.000 0.231 433 S C 1.791 176.319 174.600 -0.118 0.000 1.022 433 S CA 1.362 59.410 58.200 -0.254 0.000 0.983 433 S CB -0.303 62.875 63.200 -0.038 0.000 0.803 433 S HN 0.581 nan 8.310 nan 0.000 0.480 434 E N 0.145 120.299 120.200 -0.077 0.000 2.072 434 E HA -0.126 4.345 4.350 0.203 0.000 0.191 434 E C 1.739 178.211 176.600 -0.214 0.000 0.985 434 E CA 1.033 57.295 56.400 -0.230 0.000 0.801 434 E CB -0.204 29.309 29.700 -0.312 0.000 0.750 434 E HN 0.520 nan 8.360 nan 0.000 0.452 435 F N 1.259 121.094 119.950 -0.191 0.000 2.102 435 F HA -0.220 4.416 4.527 0.182 0.000 0.298 435 F C 2.106 177.822 175.800 -0.139 0.000 1.105 435 F CA 1.093 59.035 58.000 -0.097 0.000 1.239 435 F CB -0.288 38.785 39.000 0.121 0.000 0.991 435 F HN -0.204 nan 8.300 nan 0.000 0.474 436 V N -0.121 119.650 119.914 -0.239 0.000 2.343 436 V HA -0.331 3.910 4.120 0.203 0.000 0.247 436 V C 2.296 178.251 176.094 -0.232 0.000 1.051 436 V CA 2.379 64.508 62.300 -0.285 0.000 1.036 436 V CB -1.241 30.373 31.823 -0.349 0.000 0.654 436 V HN 0.439 nan 8.190 nan 0.000 0.451 437 T N 0.859 115.312 114.554 -0.167 0.000 2.674 437 T HA -0.165 4.307 4.350 0.203 0.000 0.265 437 T C 1.890 176.509 174.700 -0.135 0.000 1.039 437 T CA 1.960 64.028 62.100 -0.053 0.000 1.150 437 T CB -0.368 68.576 68.868 0.128 0.000 0.864 437 T HN 0.537 nan 8.240 nan 0.000 0.427 438 V N -0.435 119.250 119.914 -0.381 0.000 3.129 438 V HA 0.436 4.678 4.120 0.203 0.000 0.259 438 V C 2.140 178.097 176.094 -0.229 0.000 1.116 438 V CA 1.011 63.036 62.300 -0.458 0.000 1.127 438 V CB -0.927 30.514 31.823 -0.637 0.000 0.742 438 V HN 0.419 nan 8.190 nan 0.000 0.474 439 A N -0.488 122.111 122.820 -0.368 0.000 2.167 439 A HA 0.467 4.909 4.320 0.203 0.000 0.208 439 A C 1.243 178.706 177.584 -0.202 0.000 1.198 439 A CA 0.106 51.922 52.037 -0.368 0.000 0.863 439 A CB -0.183 18.332 19.000 -0.809 0.000 0.904 439 A HN 0.529 nan 8.150 nan 0.000 0.484 440 M N 1.480 120.987 119.600 -0.155 0.000 2.250 440 M HA 0.057 4.659 4.480 0.203 0.000 0.337 440 M C -0.137 176.151 176.300 -0.020 0.000 1.161 440 M CA 0.185 55.443 55.300 -0.071 0.000 1.088 440 M CB 0.151 32.722 32.600 -0.048 0.000 1.639 440 M HN 0.392 nan 8.290 nan 0.000 0.447 441 D N 2.208 122.600 120.400 -0.012 0.000 2.414 441 D HA 0.001 4.762 4.640 0.203 0.000 0.242 441 D C 1.317 177.624 176.300 0.011 0.000 1.129 441 D CA 0.088 54.089 54.000 0.002 0.000 0.885 441 D CB 0.816 41.617 40.800 0.001 0.000 1.198 441 D HN 0.614 nan 8.370 nan 0.000 0.437 442 R N 2.764 123.273 120.500 0.014 0.000 2.081 442 R HA -0.211 4.251 4.340 0.203 0.000 0.235 442 R C 2.052 178.358 176.300 0.009 0.000 1.131 442 R CA 1.858 57.966 56.100 0.013 0.000 0.960 442 R CB -0.597 29.706 30.300 0.005 0.000 0.856 442 R HN 0.371 nan 8.270 nan 0.000 0.436 443 K N 0.829 121.234 120.400 0.007 0.000 2.152 443 K HA -0.068 4.374 4.320 0.203 0.000 0.206 443 K C 2.091 178.698 176.600 0.010 0.000 1.048 443 K CA 2.021 58.313 56.287 0.007 0.000 0.933 443 K CB -0.759 31.745 32.500 0.006 0.000 0.721 443 K HN 0.486 nan 8.250 nan 0.000 0.447 444 S N -0.084 115.622 115.700 0.010 0.000 2.371 444 S HA 0.040 4.632 4.470 0.203 0.000 0.221 444 S C 1.967 176.575 174.600 0.013 0.000 1.036 444 S CA 0.782 58.988 58.200 0.010 0.000 0.965 444 S CB -0.152 63.052 63.200 0.007 0.000 0.845 444 S HN 0.391 nan 8.310 nan 0.000 0.475 445 L N 1.925 123.158 121.223 0.015 0.000 2.056 445 L HA 0.154 4.616 4.340 0.203 0.000 0.207 445 L C 1.271 178.159 176.870 0.030 0.000 1.078 445 L CA 1.662 56.516 54.840 0.023 0.000 0.749 445 L CB -0.517 41.563 42.059 0.036 0.000 0.901 445 L HN 0.264 nan 8.230 nan 0.000 0.433 446 L N 0.161 121.398 121.223 0.023 0.000 2.715 446 L HA 0.148 4.610 4.340 0.203 0.000 0.238 446 L C 0.829 177.718 176.870 0.031 0.000 1.212 446 L CA -0.203 54.650 54.840 0.020 0.000 1.017 446 L CB -1.052 41.006 42.059 -0.001 0.000 1.269 446 L HN 0.286 nan 8.230 nan 0.000 0.452 447 S N -1.185 114.538 115.700 0.037 0.000 2.562 447 S HA 0.029 4.621 4.470 0.203 0.000 0.281 447 S C 1.154 175.797 174.600 0.072 0.000 1.333 447 S CA -0.529 57.697 58.200 0.043 0.000 1.052 447 S CB 1.632 64.852 63.200 0.033 0.000 0.884 447 S HN 0.301 nan 8.310 nan 0.000 0.506 448 K N 1.506 121.955 120.400 0.081 0.000 2.074 448 K HA -0.230 4.212 4.320 0.203 0.000 0.209 448 K C 1.744 178.426 176.600 0.138 0.000 1.048 448 K CA 2.137 58.503 56.287 0.132 0.000 0.926 448 K CB -0.423 32.144 32.500 0.111 0.000 0.713 448 K HN 0.920 nan 8.250 nan 0.000 0.444 449 D N 0.324 120.769 120.400 0.075 0.000 2.178 449 D HA -0.214 4.548 4.640 0.203 0.000 0.201 449 D C 1.348 177.686 176.300 0.064 0.000 0.980 449 D CA 1.311 55.337 54.000 0.044 0.000 0.842 449 D CB -0.135 40.674 40.800 0.015 0.000 0.948 449 D HN 0.261 nan 8.370 nan 0.000 0.472 450 K N 0.073 120.522 120.400 0.081 0.000 2.062 450 K HA 0.047 4.489 4.320 0.203 0.000 0.205 450 K C 2.553 179.259 176.600 0.178 0.000 1.051 450 K CA 0.453 56.793 56.287 0.089 0.000 0.941 450 K CB -0.002 32.534 32.500 0.059 0.000 0.719 450 K HN 0.152 nan 8.250 nan 0.000 0.440 451 L N 1.105 122.476 121.223 0.247 0.000 2.056 451 L HA -0.186 4.276 4.340 0.203 0.000 0.207 451 L C 2.258 179.494 176.870 0.610 0.000 1.078 451 L CA 1.349 56.452 54.840 0.439 0.000 0.749 451 L CB -0.297 41.977 42.059 0.359 0.000 0.901 451 L HN 0.207 nan 8.230 nan 0.000 0.433 452 E N -0.362 120.064 120.200 0.377 0.000 2.038 452 E HA -0.196 4.276 4.350 0.203 0.000 0.195 452 E C 2.315 178.942 176.600 0.045 0.000 1.000 452 E CA 1.662 58.085 56.400 0.039 0.000 0.803 452 E CB -0.046 29.575 29.700 -0.133 0.000 0.750 452 E HN 0.352 nan 8.360 nan 0.000 0.448 453 S N 0.577 116.313 115.700 0.060 0.000 2.382 453 S HA -0.151 4.441 4.470 0.203 0.000 0.228 453 S C 2.074 176.696 174.600 0.035 0.000 1.027 453 S CA 0.927 59.153 58.200 0.044 0.000 0.991 453 S CB -0.164 63.079 63.200 0.072 0.000 0.823 453 S HN 0.377 nan 8.310 nan 0.000 0.469 454 A N 0.842 123.720 122.820 0.097 0.000 1.898 454 A HA -0.031 4.410 4.320 0.203 0.000 0.216 454 A C 1.892 179.169 177.584 -0.513 0.000 1.181 454 A CA 1.230 53.207 52.037 -0.101 0.000 0.620 454 A CB -0.791 18.365 19.000 0.260 0.000 0.819 454 A HN 0.489 nan 8.150 nan 0.000 0.442 455 F N 0.563 120.261 119.950 -0.420 0.000 2.113 455 F HA -0.177 4.471 4.527 0.203 0.000 0.297 455 F C 2.488 178.018 175.800 -0.451 0.000 1.103 455 F CA 2.182 59.749 58.000 -0.722 0.000 1.248 455 F CB -0.370 38.362 39.000 -0.447 0.000 0.999 455 F HN 0.283 nan 8.300 nan 0.000 0.475 456 Q N -0.057 119.612 119.800 -0.217 0.000 2.135 456 Q HA -0.272 4.190 4.340 0.203 0.000 0.204 456 Q C 2.111 177.910 176.000 -0.334 0.000 0.981 456 Q CA 1.950 57.614 55.803 -0.231 0.000 0.856 456 Q CB -0.203 28.455 28.738 -0.133 0.000 0.902 456 Q HN 0.259 nan 8.270 nan 0.000 0.425 457 K N 0.338 120.464 120.400 -0.457 0.000 2.025 457 K HA -0.134 4.307 4.320 0.203 0.000 0.207 457 K C 1.452 177.807 176.600 -0.409 0.000 1.049 457 K CA 1.422 57.392 56.287 -0.529 0.000 0.933 457 K CB -0.178 31.733 32.500 -0.980 0.000 0.714 457 K HN 0.061 nan 8.250 nan 0.000 0.438 458 F N 0.948 120.629 119.950 -0.449 0.000 2.325 458 F HA 0.042 4.687 4.527 0.197 0.000 0.299 458 F C 0.798 176.322 175.800 -0.459 0.000 1.090 458 F CA 0.496 58.236 58.000 -0.432 0.000 1.392 458 F CB -0.890 37.857 39.000 -0.421 0.000 1.053 458 F HN 0.095 nan 8.300 nan 0.000 0.521 459 D N 0.531 120.672 120.400 -0.431 0.000 2.558 459 D HA 0.049 4.811 4.640 0.203 0.000 0.221 459 D C 1.332 177.480 176.300 -0.253 0.000 1.143 459 D CA 0.150 53.901 54.000 -0.415 0.000 1.010 459 D CB 0.102 40.530 40.800 -0.620 0.000 1.068 459 D HN 0.250 nan 8.370 nan 0.000 0.511 460 Q N 1.058 120.744 119.800 -0.189 0.000 2.077 460 Q HA -0.187 4.275 4.340 0.203 0.000 0.206 460 Q C 1.127 177.053 176.000 -0.124 0.000 0.989 460 Q CA 1.738 57.453 55.803 -0.146 0.000 0.853 460 Q CB 0.094 28.758 28.738 -0.124 0.000 0.907 460 Q HN 0.593 nan 8.270 nan 0.000 0.418 461 D N -1.185 119.148 120.400 -0.112 0.000 2.347 461 D HA -0.005 4.757 4.640 0.203 0.000 0.213 461 D C 0.929 177.180 176.300 -0.082 0.000 0.985 461 D CA 0.921 54.870 54.000 -0.086 0.000 0.879 461 D CB -0.287 40.471 40.800 -0.069 0.000 0.919 461 D HN 0.297 nan 8.370 nan 0.000 0.526 462 G N 1.911 110.651 108.800 -0.099 0.000 2.273 462 G HA2 -0.344 3.737 3.960 0.203 0.000 0.280 462 G HA3 -0.344 3.737 3.960 0.203 0.000 0.280 462 G C 0.606 175.480 174.900 -0.043 0.000 1.047 462 G CA 0.506 45.558 45.100 -0.081 0.000 0.869 462 G HN 0.594 nan 8.290 nan 0.000 0.502 463 N N -0.002 118.681 118.700 -0.029 0.000 2.336 463 N HA 0.316 5.178 4.740 0.203 0.000 0.189 463 N C 1.635 177.171 175.510 0.042 0.000 1.113 463 N CA 0.847 53.896 53.050 -0.002 0.000 0.858 463 N CB -0.062 38.420 38.487 -0.009 0.000 0.970 463 N HN 1.631 nan 8.380 nan 0.000 0.471 464 G N -0.133 108.727 108.800 0.100 0.000 2.157 464 G HA2 -0.251 3.831 3.960 0.203 0.000 0.248 464 G HA3 -0.251 3.831 3.960 0.203 0.000 0.248 464 G C -0.347 174.766 174.900 0.356 0.000 0.979 464 G CA 0.211 45.447 45.100 0.227 0.000 0.650 464 G HN 0.488 nan 8.290 nan 0.000 0.529 465 K N -0.388 120.152 120.400 0.233 0.000 2.501 465 K HA 0.596 5.038 4.320 0.203 0.000 0.252 465 K C -0.495 176.121 176.600 0.028 0.000 0.934 465 K CA -0.951 55.467 56.287 0.218 0.000 0.797 465 K CB 2.109 34.683 32.500 0.124 0.000 1.270 465 K HN 0.121 nan 8.250 nan 0.000 0.431 466 I N 2.924 123.501 120.570 0.012 0.000 2.301 466 I HA 0.063 4.354 4.170 0.203 0.000 0.292 466 I C 0.663 176.770 176.117 -0.017 0.000 1.046 466 I CA -0.116 61.123 61.300 -0.102 0.000 1.282 466 I CB 1.071 38.987 38.000 -0.140 0.000 1.409 466 I HN 0.621 nan 8.210 nan 0.000 0.484 467 S N 4.755 120.427 115.700 -0.046 0.000 2.681 467 S HA 0.293 4.885 4.470 0.203 0.000 0.270 467 S C 1.092 175.669 174.600 -0.038 0.000 1.209 467 S CA -0.836 57.349 58.200 -0.024 0.000 0.988 467 S CB 1.793 64.972 63.200 -0.035 0.000 1.006 467 S HN 0.348 nan 8.310 nan 0.000 0.558 468 V N 1.135 121.042 119.914 -0.011 0.000 2.392 468 V HA -0.167 4.075 4.120 0.203 0.000 0.249 468 V C 2.047 178.051 176.094 -0.151 0.000 1.059 468 V CA 2.327 64.624 62.300 -0.006 0.000 1.051 468 V CB -0.960 30.903 31.823 0.068 0.000 0.658 468 V HN 0.843 nan 8.190 nan 0.000 0.455 469 D N -0.448 119.867 120.400 -0.142 0.000 2.117 469 D HA -0.144 4.617 4.640 0.203 0.000 0.198 469 D C 2.240 178.392 176.300 -0.248 0.000 0.982 469 D CA 1.251 55.134 54.000 -0.195 0.000 0.828 469 D CB -0.115 40.609 40.800 -0.126 0.000 0.967 469 D HN 0.563 nan 8.370 nan 0.000 0.464 470 E N 0.201 120.281 120.200 -0.200 0.000 2.107 470 E HA -0.054 4.418 4.350 0.203 0.000 0.191 470 E C 2.233 178.670 176.600 -0.272 0.000 0.982 470 E CA 0.053 56.326 56.400 -0.211 0.000 0.809 470 E CB 0.043 29.639 29.700 -0.173 0.000 0.756 470 E HN 0.202 nan 8.360 nan 0.000 0.459 471 L N 0.628 121.694 121.223 -0.262 0.000 2.017 471 L HA -0.180 4.282 4.340 0.203 0.000 0.208 471 L C 2.373 178.955 176.870 -0.480 0.000 1.073 471 L CA 1.330 56.017 54.840 -0.255 0.000 0.745 471 L CB -0.327 41.714 42.059 -0.031 0.000 0.894 471 L HN 0.151 nan 8.230 nan 0.000 0.432 472 A N -1.800 120.482 122.820 -0.897 0.000 2.067 472 A HA -0.183 4.259 4.320 0.203 0.000 0.219 472 A C 2.389 179.622 177.584 -0.585 0.000 1.158 472 A CA 1.694 52.926 52.037 -1.342 0.000 0.661 472 A CB -0.402 17.712 19.000 -1.477 0.000 0.801 472 A HN 0.442 nan 8.150 nan 0.000 0.452 473 S N -0.594 114.855 115.700 -0.418 0.000 2.501 473 S HA -0.026 4.566 4.470 0.203 0.000 0.220 473 S C 1.848 176.296 174.600 -0.253 0.000 0.997 473 S CA 0.994 59.028 58.200 -0.276 0.000 0.919 473 S CB -0.530 62.532 63.200 -0.230 0.000 0.778 473 S HN 0.826 nan 8.310 nan 0.000 0.523 474 V N -0.568 119.119 119.914 -0.380 0.000 2.667 474 V HA 0.195 4.437 4.120 0.203 0.000 0.252 474 V C 0.816 176.566 176.094 -0.573 0.000 1.065 474 V CA 0.744 62.723 62.300 -0.534 0.000 1.083 474 V CB -0.950 30.270 31.823 -1.006 0.000 0.692 474 V HN 0.327 nan 8.190 nan 0.000 0.468 478 D N 0.014 120.300 120.400 -0.190 0.000 2.116 478 D HA -0.181 4.580 4.640 0.203 0.000 0.193 478 D C 1.777 177.929 176.300 -0.248 0.000 0.998 478 D CA 2.083 55.903 54.000 -0.299 0.000 0.836 478 D CB 0.137 40.703 40.800 -0.389 0.000 0.951 478 D HN 0.533 nan 8.370 nan 0.000 0.449 479 H N -0.728 118.338 119.070 -0.007 0.000 2.389 479 H HA 0.081 4.758 4.556 0.202 0.000 0.299 479 H C 0.507 175.866 175.328 0.052 0.000 1.081 479 H CA -0.070 55.990 56.048 0.019 0.000 1.345 479 H CB -0.091 29.691 29.762 0.032 0.000 1.393 479 H HN 0.070 nan 8.280 nan 0.000 0.520 480 L N 2.140 123.491 121.223 0.213 0.000 2.455 480 L HA 0.023 4.485 4.340 0.203 0.000 0.272 480 L C -0.202 176.826 176.870 0.263 0.000 1.174 480 L CA 0.396 55.384 54.840 0.246 0.000 0.869 480 L CB 0.517 42.779 42.059 0.339 0.000 1.130 480 L HN 0.209 nan 8.230 nan 0.000 0.474 481 E N 3.208 123.540 120.200 0.221 0.000 2.133 481 E HA 0.448 4.920 4.350 0.203 0.000 0.274 481 E C -1.100 175.630 176.600 0.217 0.000 0.930 481 E CA -0.365 56.165 56.400 0.217 0.000 0.770 481 E CB 1.592 31.367 29.700 0.125 0.000 1.104 481 E HN 0.521 nan 8.360 nan 0.000 0.403 482 S N 2.134 118.003 115.700 0.281 0.000 2.541 482 S HA 0.176 4.768 4.470 0.203 0.000 0.271 482 S C 0.359 174.976 174.600 0.028 0.000 1.133 482 S CA -0.741 57.503 58.200 0.073 0.000 0.876 482 S CB 1.517 64.665 63.200 -0.086 0.000 1.105 482 S HN 0.572 nan 8.310 nan 0.000 0.470 483 K N 1.512 121.887 120.400 -0.041 0.000 2.362 483 K HA -0.057 4.385 4.320 0.203 0.000 0.200 483 K C 1.317 177.862 176.600 -0.091 0.000 1.046 483 K CA 1.563 57.829 56.287 -0.034 0.000 0.952 483 K CB -0.361 32.115 32.500 -0.039 0.000 0.753 483 K HN 0.711 nan 8.250 nan 0.000 0.466 484 T N 0.134 114.541 114.554 -0.246 0.000 2.684 484 T HA -0.174 4.297 4.350 0.203 0.000 0.267 484 T C 1.212 175.727 174.700 -0.309 0.000 1.036 484 T CA 1.813 63.687 62.100 -0.376 0.000 1.148 484 T CB -0.332 68.160 68.868 -0.627 0.000 0.863 484 T HN 0.468 nan 8.240 nan 0.000 0.436 485 W N 1.643 122.943 121.300 0.001 0.000 2.358 485 W HA 0.016 4.794 4.660 0.196 0.000 0.303 485 W C 2.590 179.121 176.519 0.019 0.000 1.208 485 W CA 0.555 57.908 57.345 0.012 0.000 1.274 485 W CB -0.221 29.246 29.460 0.011 0.000 1.138 485 W HN 0.140 nan 8.180 nan 0.000 0.515 486 K N 0.701 121.222 120.400 0.201 0.000 2.057 486 K HA -0.210 4.232 4.320 0.203 0.000 0.207 486 K C 1.771 178.421 176.600 0.083 0.000 1.049 486 K CA 1.582 57.943 56.287 0.124 0.000 0.931 486 K CB -0.105 32.448 32.500 0.089 0.000 0.714 486 K HN -0.024 nan 8.250 nan 0.000 0.440 487 E N 0.400 120.628 120.200 0.045 0.000 2.216 487 E HA -0.096 4.375 4.350 0.203 0.000 0.192 487 E C 1.941 178.565 176.600 0.041 0.000 0.988 487 E CA 0.869 57.286 56.400 0.028 0.000 0.834 487 E CB -0.085 29.615 29.700 0.001 0.000 0.772 487 E HN 0.415 nan 8.360 nan 0.000 0.479 488 M N -0.123 119.510 119.600 0.056 0.000 2.132 488 M HA -0.091 4.511 4.480 0.203 0.000 0.263 488 M C 2.198 178.560 176.300 0.103 0.000 1.065 488 M CA 1.209 56.558 55.300 0.082 0.000 1.122 488 M CB -0.155 32.524 32.600 0.133 0.000 1.365 488 M HN 0.046 nan 8.290 nan 0.000 0.411 489 I N -0.440 120.202 120.570 0.120 0.000 2.202 489 I HA -0.261 4.031 4.170 0.203 0.000 0.242 489 I C 2.644 178.812 176.117 0.084 0.000 1.091 489 I CA 1.494 62.862 61.300 0.113 0.000 1.368 489 I CB -0.514 37.557 38.000 0.119 0.000 1.058 489 I HN 0.357 nan 8.210 nan 0.000 0.410 490 S N 1.050 116.791 115.700 0.069 0.000 2.419 490 S HA -0.147 4.445 4.470 0.203 0.000 0.235 490 S C 2.108 176.734 174.600 0.044 0.000 1.019 490 S CA 1.238 59.469 58.200 0.052 0.000 0.982 490 S CB -1.227 61.999 63.200 0.043 0.000 0.789 490 S HN 0.505 nan 8.310 nan 0.000 0.490 491 G N 1.894 110.720 108.800 0.045 0.000 2.471 491 G HA2 0.076 4.158 3.960 0.203 0.000 0.219 491 G HA3 0.076 4.158 3.960 0.203 0.000 0.219 491 G C 1.355 176.275 174.900 0.034 0.000 1.125 491 G CA 0.851 45.972 45.100 0.035 0.000 0.775 491 G HN 0.883 nan 8.290 nan 0.000 0.548 492 I N -3.126 117.472 120.570 0.048 0.000 4.240 492 I HA 0.358 4.650 4.170 0.203 0.000 0.331 492 I C -0.420 175.730 176.117 0.055 0.000 1.381 492 I CA -0.524 60.804 61.300 0.047 0.000 1.136 492 I CB 0.665 38.700 38.000 0.057 0.000 1.137 492 I HN -0.263 nan 8.210 nan 0.000 0.411 493 D N 2.336 122.769 120.400 0.056 0.000 2.338 493 D HA 0.144 4.905 4.640 0.203 0.000 0.255 493 D C 1.225 177.549 176.300 0.040 0.000 1.237 493 D CA 0.285 54.319 54.000 0.056 0.000 0.883 493 D CB 1.357 42.192 40.800 0.057 0.000 1.087 493 D HN 0.365 nan 8.370 nan 0.000 0.485 494 S N 2.506 118.228 115.700 0.036 0.000 2.511 494 S HA -0.051 4.541 4.470 0.203 0.000 0.214 494 S C 0.967 175.581 174.600 0.024 0.000 0.997 494 S CA -0.357 57.858 58.200 0.024 0.000 0.908 494 S CB -0.049 63.161 63.200 0.017 0.000 0.803 494 S HN 0.510 nan 8.310 nan 0.000 0.504 495 N N 1.236 119.954 118.700 0.030 0.000 2.200 495 N HA 0.083 4.944 4.740 0.203 0.000 0.224 495 N C -0.626 174.901 175.510 0.028 0.000 1.179 495 N CA -0.233 52.833 53.050 0.027 0.000 0.877 495 N CB -0.823 37.680 38.487 0.027 0.000 1.072 495 N HN 0.106 nan 8.380 nan 0.000 0.519 496 N N 1.527 120.246 118.700 0.031 0.000 2.716 496 N HA -0.181 4.681 4.740 0.203 0.000 0.250 496 N C -0.436 175.093 175.510 0.032 0.000 1.033 496 N CA 1.428 54.497 53.050 0.031 0.000 0.727 496 N CB -1.355 37.146 38.487 0.025 0.000 0.950 496 N HN 0.740 nan 8.380 nan 0.000 0.541 497 D N -1.986 118.437 120.400 0.038 0.000 2.369 497 D HA 0.240 5.002 4.640 0.203 0.000 0.211 497 D C 1.343 177.668 176.300 0.043 0.000 1.077 497 D CA 0.618 54.641 54.000 0.038 0.000 0.842 497 D CB -0.278 40.545 40.800 0.039 0.000 0.947 497 D HN 0.402 nan 8.370 nan 0.000 0.509 498 G N 0.171 109.000 108.800 0.049 0.000 2.155 498 G HA2 -0.221 3.860 3.960 0.203 0.000 0.257 498 G HA3 -0.221 3.860 3.960 0.203 0.000 0.257 498 G C -0.484 174.454 174.900 0.063 0.000 0.983 498 G CA 0.414 45.547 45.100 0.055 0.000 0.676 498 G HN 0.462 nan 8.290 nan 0.000 0.528 499 D N -1.335 119.108 120.400 0.070 0.000 2.523 499 D HA 0.624 5.386 4.640 0.203 0.000 0.236 499 D C -0.161 176.209 176.300 0.117 0.000 1.094 499 D CA -0.433 53.617 54.000 0.083 0.000 0.942 499 D CB 2.024 42.869 40.800 0.075 0.000 1.447 499 D HN 0.142 nan 8.370 nan 0.000 0.479 500 V N 1.819 121.827 119.914 0.157 0.000 2.347 500 V HA 0.258 4.500 4.120 0.203 0.000 0.280 500 V C -0.240 176.062 176.094 0.348 0.000 1.021 500 V CA -0.785 61.656 62.300 0.234 0.000 0.847 500 V CB 1.056 33.044 31.823 0.276 0.000 0.990 500 V HN 0.515 nan 8.190 nan 0.000 0.444 501 D N 2.733 123.287 120.400 0.257 0.000 2.432 501 D HA 0.178 4.939 4.640 0.203 0.000 0.258 501 D C 1.033 177.333 176.300 0.000 0.000 1.146 501 D CA -0.798 53.318 54.000 0.193 0.000 1.015 501 D CB 0.782 41.636 40.800 0.090 0.000 1.107 501 D HN 0.286 nan 8.370 nan 0.000 0.529 502 F N -0.359 119.188 119.950 -0.672 0.000 2.126 502 F HA -0.187 4.461 4.527 0.201 0.000 0.299 502 F C 2.205 177.883 175.800 -0.204 0.000 1.096 502 F CA 1.764 59.264 58.000 -0.832 0.000 1.255 502 F CB 0.167 38.651 39.000 -0.861 0.000 0.997 502 F HN 0.518 nan 8.300 nan 0.000 0.479 503 E N 0.126 120.223 120.200 -0.171 0.000 2.051 503 E HA -0.257 4.215 4.350 0.203 0.000 0.192 503 E C 2.034 178.568 176.600 -0.111 0.000 0.991 503 E CA 1.735 58.038 56.400 -0.162 0.000 0.799 503 E CB -0.102 29.566 29.700 -0.053 0.000 0.748 503 E HN 0.568 nan 8.360 nan 0.000 0.449 504 E N -0.340 119.852 120.200 -0.013 0.000 2.072 504 E HA -0.175 4.297 4.350 0.203 0.000 0.191 504 E C 1.793 178.440 176.600 0.078 0.000 0.985 504 E CA 0.964 57.389 56.400 0.042 0.000 0.801 504 E CB -0.197 29.561 29.700 0.095 0.000 0.750 504 E HN 0.255 nan 8.360 nan 0.000 0.452 505 F N 1.022 120.955 119.950 -0.029 0.000 2.095 505 F HA -0.281 4.366 4.527 0.201 0.000 0.298 505 F C 2.142 177.885 175.800 -0.094 0.000 1.104 505 F CA 1.346 59.365 58.000 0.031 0.000 1.232 505 F CB -0.404 38.726 39.000 0.217 0.000 0.987 505 F HN 0.051 nan 8.300 nan 0.000 0.475 506 C N 1.084 120.262 119.300 -0.203 0.000 2.429 506 C HA -0.143 4.439 4.460 0.203 0.000 0.277 506 C C 2.778 177.633 174.990 -0.225 0.000 1.262 506 C CA 0.870 59.695 59.018 -0.322 0.000 1.733 506 C CB -0.990 26.465 27.740 -0.475 0.000 2.010 506 C HN 0.389 nan 8.230 nan 0.000 0.483 507 K N 0.541 120.843 120.400 -0.162 0.000 2.097 507 K HA -0.168 4.274 4.320 0.203 0.000 0.206 507 K C 2.063 178.597 176.600 -0.110 0.000 1.049 507 K CA 1.327 57.546 56.287 -0.113 0.000 0.933 507 K CB -0.583 31.872 32.500 -0.074 0.000 0.717 507 K HN 0.632 nan 8.250 nan 0.000 0.442 508 M N 0.575 120.106 119.600 -0.115 0.000 2.117 508 M HA -0.159 4.443 4.480 0.203 0.000 0.262 508 M C 1.936 178.140 176.300 -0.160 0.000 1.065 508 M CA 1.588 56.821 55.300 -0.112 0.000 1.114 508 M CB -0.090 32.458 32.600 -0.087 0.000 1.361 508 M HN 0.008 nan 8.290 nan 0.000 0.408 509 I N 0.271 120.703 120.570 -0.230 0.000 2.286 509 I HA -0.270 4.021 4.170 0.203 0.000 0.245 509 I C 2.550 178.564 176.117 -0.173 0.000 1.104 509 I CA 0.831 61.992 61.300 -0.232 0.000 1.397 509 I CB -0.515 37.299 38.000 -0.309 0.000 1.072 509 I HN 0.373 nan 8.210 nan 0.000 0.417 510 Q N 0.813 120.523 119.800 -0.150 0.000 2.124 510 Q HA -0.233 4.229 4.340 0.203 0.000 0.202 510 Q C 2.153 178.092 176.000 -0.102 0.000 0.977 510 Q CA 1.393 57.129 55.803 -0.113 0.000 0.850 510 Q CB -0.400 28.279 28.738 -0.099 0.000 0.901 510 Q HN 0.475 nan 8.270 nan 0.000 0.429 511 K N 0.411 120.751 120.400 -0.101 0.000 2.097 511 K HA -0.160 4.282 4.320 0.203 0.000 0.206 511 K C 2.076 178.612 176.600 -0.107 0.000 1.049 511 K CA 0.713 56.948 56.287 -0.087 0.000 0.933 511 K CB -0.073 32.382 32.500 -0.074 0.000 0.717 511 K HN 0.083 nan 8.250 nan 0.000 0.442 512 L N 1.204 122.339 121.223 -0.146 0.000 1.961 512 L HA -0.156 4.306 4.340 0.203 0.000 0.210 512 L C 1.886 178.624 176.870 -0.221 0.000 1.072 512 L CA 1.848 56.562 54.840 -0.209 0.000 0.749 512 L CB -1.047 40.843 42.059 -0.282 0.000 0.889 512 L HN 0.196 nan 8.230 nan 0.000 0.432 513 C N 0.981 120.163 119.300 -0.196 0.000 2.551 513 C HA 0.195 4.777 4.460 0.203 0.000 0.284 513 C C 1.497 176.438 174.990 -0.082 0.000 1.329 513 C CA 0.161 59.095 59.018 -0.141 0.000 1.683 513 C CB -2.346 25.332 27.740 -0.103 0.000 1.730 513 C HN 0.690 nan 8.230 nan 0.000 0.591 514 S N 1.762 117.414 115.700 -0.079 0.000 2.603 514 S HA 0.176 4.768 4.470 0.203 0.000 0.268 514 S C -0.005 174.573 174.600 -0.038 0.000 1.317 514 S CA -0.518 57.650 58.200 -0.053 0.000 1.012 514 S CB 0.386 63.555 63.200 -0.052 0.000 0.926 514 S HN 0.759 nan 8.310 nan 0.000 0.539 515 N N 2.221 120.906 118.700 -0.025 0.000 2.453 515 N HA 0.040 4.902 4.740 0.203 0.000 0.253 515 N C -0.417 175.085 175.510 -0.013 0.000 1.252 515 N CA -0.521 52.521 53.050 -0.014 0.000 0.917 515 N CB 0.218 38.700 38.487 -0.008 0.000 1.117 515 N HN 0.610 nan 8.380 nan 0.000 0.442 516 N N 0.000 118.697 118.700 -0.005 0.000 1.763 516 N HA 0.000 4.862 4.740 0.203 0.000 0.220 516 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 516 N CB 0.000 38.490 38.487 0.005 0.000 1.341 516 N HN 0.000 nan 8.380 nan 0.000 0.667