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 2wv7_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFRLIPYKQV DKVSALSEVP MGVEIVEAPA VWRASAKGAG QIIGVIDTGC DATA SEQUENCE QVDHPDLAER IIGGVNLTTD YGGDETNFSD NNGHGTHVAG TVAAAETGSG DATA SEQUENCE VVGVAPKADL FIIKALSGDG SGEMGWIAKA IRYAVDWRGP KGEQMRIITM DATA SEQUENCE SLGGPTDSEE LHDAVKYAVS NNVSVVCAAG NXXXXXXXXN EFAYPAAYNE DATA SEQUENCE VIAVGAVDFD LRLXXXXXXX XEIDIVAPGV GIKSTYLDSG YAELSGTAMA DATA SEQUENCE APHVAGALAL IINLAEDAFK RSLSETEIYA QLVRRATPIG FTAQAEGNGF DATA SEQUENCE LTLDLVERIT GQFT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.027 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 4 F N 1.896 121.802 119.950 -0.073 0.000 2.443 4 F HA 0.611 5.141 4.527 0.005 0.000 0.335 4 F C 0.611 176.433 175.800 0.035 0.000 1.104 4 F CA -0.364 57.626 58.000 -0.016 0.000 1.013 4 F CB 1.489 40.496 39.000 0.013 0.000 1.136 4 F HN 0.381 nan 8.300 nan 0.000 0.470 5 R N 1.652 122.281 120.500 0.215 0.000 2.739 5 R HA 0.630 4.973 4.340 0.005 0.000 0.271 5 R C -1.897 174.569 176.300 0.277 0.000 1.010 5 R CA -1.287 54.947 56.100 0.223 0.000 0.897 5 R CB 0.745 31.149 30.300 0.174 0.000 1.236 5 R HN 0.281 nan 8.270 nan 0.000 0.466 6 L N 2.245 123.592 121.223 0.207 0.000 2.678 6 L HA -0.004 4.338 4.340 0.005 0.000 0.285 6 L C 0.059 176.995 176.870 0.109 0.000 1.233 6 L CA 0.335 55.256 54.840 0.135 0.000 0.920 6 L CB -0.538 41.579 42.059 0.096 0.000 1.176 6 L HN 0.572 nan 8.230 nan 0.000 0.495 7 I N 7.115 127.677 120.570 -0.013 0.000 2.668 7 I HA -0.006 4.166 4.170 0.005 0.000 0.285 7 I C -1.657 174.331 176.117 -0.215 0.000 1.168 7 I CA -1.204 59.890 61.300 -0.343 0.000 1.424 7 I CB 0.123 37.950 38.000 -0.289 0.000 1.377 7 I HN 0.555 nan 8.210 nan 0.000 0.560 8 P HA 0.105 nan 4.420 nan 0.000 0.269 8 P C -1.396 175.840 177.300 -0.106 0.000 1.209 8 P CA 0.209 63.172 63.100 -0.230 0.000 0.776 8 P CB 0.321 31.871 31.700 -0.250 0.000 0.876 9 Y N -1.662 118.536 120.300 -0.170 0.000 2.677 9 Y HA 0.629 5.181 4.550 0.004 0.000 0.334 9 Y C -0.628 175.211 175.900 -0.102 0.000 1.154 9 Y CA -1.496 56.522 58.100 -0.137 0.000 1.070 9 Y CB 1.218 39.593 38.460 -0.142 0.000 1.294 9 Y HN 0.040 nan 8.280 nan 0.000 0.475 10 K N 1.541 121.946 120.400 0.008 0.000 2.130 10 K HA 0.262 4.585 4.320 0.005 0.000 0.268 10 K C -0.788 175.835 176.600 0.039 0.000 0.983 10 K CA -0.940 55.320 56.287 -0.045 0.000 0.893 10 K CB 1.462 33.949 32.500 -0.022 0.000 1.066 10 K HN 0.628 nan 8.250 nan 0.000 0.450 11 Q N 2.076 121.860 119.800 -0.027 0.000 2.288 11 Q HA 0.088 4.430 4.340 0.005 0.000 0.258 11 Q C 0.585 176.580 176.000 -0.008 0.000 0.957 11 Q CA 0.003 55.804 55.803 -0.003 0.000 0.919 11 Q CB 1.582 30.303 28.738 -0.029 0.000 1.185 11 Q HN 0.455 nan 8.270 nan 0.000 0.408 12 V N 1.602 121.514 119.914 -0.003 0.000 2.721 12 V HA 0.111 4.234 4.120 0.005 0.000 0.236 12 V C 0.150 176.246 176.094 0.003 0.000 1.116 12 V CA 0.885 63.190 62.300 0.008 0.000 1.148 12 V CB 0.371 32.213 31.823 0.031 0.000 0.886 12 V HN 0.607 nan 8.190 nan 0.000 0.490 13 D N -0.139 120.259 120.400 -0.003 0.000 2.671 13 D HA 0.537 5.180 4.640 0.005 0.000 0.232 13 D C -0.889 175.391 176.300 -0.033 0.000 1.114 13 D CA -0.404 53.599 54.000 0.005 0.000 0.858 13 D CB 2.476 43.299 40.800 0.038 0.000 1.544 13 D HN 0.119 nan 8.370 nan 0.000 0.471 14 K N 0.728 121.123 120.400 -0.009 0.000 2.292 14 K HA 0.695 5.018 4.320 0.005 0.000 0.257 14 K C -0.930 175.720 176.600 0.083 0.000 0.940 14 K CA -0.695 55.600 56.287 0.014 0.000 0.811 14 K CB 2.141 34.660 32.500 0.032 0.000 1.120 14 K HN 0.089 nan 8.250 nan 0.000 0.428 15 V N 0.840 120.841 119.914 0.145 0.000 3.078 15 V HA 0.227 4.350 4.120 0.005 0.000 0.311 15 V C 0.507 176.739 176.094 0.231 0.000 1.138 15 V CA -0.820 61.579 62.300 0.165 0.000 1.007 15 V CB 2.027 33.943 31.823 0.155 0.000 1.045 15 V HN 0.806 nan 8.190 nan 0.000 0.432 16 S N 0.789 116.601 115.700 0.187 0.000 2.470 16 S HA 0.322 4.795 4.470 0.005 0.000 0.225 16 S C 0.568 175.348 174.600 0.299 0.000 1.006 16 S CA 0.903 59.212 58.200 0.182 0.000 0.934 16 S CB 0.224 63.488 63.200 0.106 0.000 0.778 16 S HN 1.065 nan 8.310 nan 0.000 0.517 17 A N 0.937 123.935 122.820 0.296 0.000 2.398 17 A HA 0.781 5.104 4.320 0.005 0.000 0.301 17 A C -0.957 176.625 177.584 -0.003 0.000 1.041 17 A CA -0.573 51.595 52.037 0.219 0.000 0.711 17 A CB 1.100 20.164 19.000 0.106 0.000 1.240 17 A HN 0.274 nan 8.150 nan 0.000 0.420 18 L N 0.780 121.800 121.223 -0.338 0.000 2.303 18 L HA 0.842 5.185 4.340 0.005 0.000 0.256 18 L C 0.123 176.833 176.870 -0.268 0.000 1.034 18 L CA -0.741 53.845 54.840 -0.424 0.000 0.832 18 L CB 2.544 44.177 42.059 -0.710 0.000 1.403 18 L HN 0.697 nan 8.230 nan 0.000 0.419 19 S N 1.200 116.794 115.700 -0.177 0.000 2.479 19 S HA 0.400 4.873 4.470 0.005 0.000 0.169 19 S C -1.342 173.212 174.600 -0.077 0.000 1.181 19 S CA -0.528 57.614 58.200 -0.097 0.000 1.169 19 S CB 0.158 63.329 63.200 -0.049 0.000 1.384 19 S HN 0.740 nan 8.310 nan 0.000 0.412 20 E N 0.792 120.944 120.200 -0.080 0.000 2.396 20 E HA 0.455 4.808 4.350 0.005 0.000 0.280 20 E C -1.728 174.862 176.600 -0.017 0.000 1.065 20 E CA -1.187 55.185 56.400 -0.047 0.000 0.831 20 E CB 0.896 30.560 29.700 -0.061 0.000 1.272 20 E HN 0.160 nan 8.360 nan 0.000 0.443 21 V N 2.574 122.496 119.914 0.015 0.000 2.408 21 V HA 0.301 4.423 4.120 0.005 0.000 0.267 21 V C -1.961 174.147 176.094 0.022 0.000 1.047 21 V CA -1.348 60.985 62.300 0.056 0.000 0.937 21 V CB 0.419 32.294 31.823 0.085 0.000 0.999 21 V HN 0.612 nan 8.190 nan 0.000 0.472 22 P HA 0.053 nan 4.420 nan 0.000 0.269 22 P C 0.664 177.971 177.300 0.013 0.000 1.217 22 P CA -0.299 62.825 63.100 0.040 0.000 0.783 22 P CB 0.521 32.287 31.700 0.109 0.000 0.898 23 M N 1.993 121.530 119.600 -0.105 0.000 2.254 23 M HA 0.026 4.509 4.480 0.005 0.000 0.265 23 M C 1.786 178.068 176.300 -0.030 0.000 1.066 23 M CA 1.883 56.998 55.300 -0.309 0.000 1.123 23 M CB -1.571 30.428 32.600 -1.001 0.000 1.388 23 M HN 0.449 nan 8.290 nan 0.000 0.425 24 G N -1.132 107.852 108.800 0.306 0.000 2.403 24 G HA2 -0.076 3.887 3.960 0.005 0.000 0.216 24 G HA3 -0.076 3.887 3.960 0.005 0.000 0.216 24 G C 1.431 176.493 174.900 0.271 0.000 1.154 24 G CA 0.872 46.233 45.100 0.435 0.000 0.784 24 G HN 0.375 nan 8.290 nan 0.000 0.538 25 V N 1.754 121.825 119.914 0.262 0.000 2.358 25 V HA -0.167 3.956 4.120 0.005 0.000 0.246 25 V C 2.827 178.962 176.094 0.068 0.000 1.047 25 V CA 2.375 64.798 62.300 0.204 0.000 1.035 25 V CB -0.278 31.666 31.823 0.203 0.000 0.658 25 V HN 0.781 nan 8.190 nan 0.000 0.452 26 E N 0.075 120.288 120.200 0.022 0.000 2.170 26 E HA -0.142 4.211 4.350 0.005 0.000 0.191 26 E C 2.290 178.887 176.600 -0.005 0.000 0.981 26 E CA 1.082 57.449 56.400 -0.054 0.000 0.830 26 E CB -0.342 29.306 29.700 -0.087 0.000 0.775 26 E HN 0.568 nan 8.360 nan 0.000 0.470 27 I N 1.501 122.112 120.570 0.070 0.000 2.567 27 I HA -0.169 4.004 4.170 0.005 0.000 0.257 27 I C 1.429 177.687 176.117 0.235 0.000 1.184 27 I CA 0.803 62.188 61.300 0.142 0.000 1.451 27 I CB 0.292 38.430 38.000 0.229 0.000 1.089 27 I HN 0.021 nan 8.210 nan 0.000 0.441 28 V N 0.906 120.920 119.914 0.165 0.000 3.649 28 V HA 0.037 4.160 4.120 0.005 0.000 0.275 28 V C 0.799 176.898 176.094 0.009 0.000 1.281 28 V CA 0.515 62.864 62.300 0.082 0.000 1.143 28 V CB -0.828 30.980 31.823 -0.025 0.000 0.892 28 V HN 0.515 nan 8.190 nan 0.000 0.441 29 E N -1.016 119.170 120.200 -0.023 0.000 3.181 29 E HA -0.316 4.036 4.350 0.005 0.000 0.293 29 E C 1.495 177.988 176.600 -0.178 0.000 0.936 29 E CA 0.414 56.761 56.400 -0.090 0.000 0.975 29 E CB -1.556 28.121 29.700 -0.038 0.000 1.496 29 E HN 0.632 nan 8.360 nan 0.000 0.429 30 A N 0.461 123.146 122.820 -0.225 0.000 1.873 30 A HA -0.137 4.185 4.320 0.005 0.000 0.218 30 A C -0.367 176.651 177.584 -0.943 0.000 1.193 30 A CA 1.930 53.754 52.037 -0.356 0.000 0.629 30 A CB -1.056 17.860 19.000 -0.139 0.000 0.826 30 A HN 0.246 nan 8.150 nan 0.000 0.447 31 P HA -0.074 nan 4.420 nan 0.000 0.221 31 P C 1.346 178.335 177.300 -0.517 0.000 1.145 31 P CA 1.618 63.858 63.100 -1.433 0.000 0.795 31 P CB -0.109 31.015 31.700 -0.959 0.000 0.775 32 A N -1.225 121.392 122.820 -0.339 0.000 2.168 32 A HA 0.003 4.326 4.320 0.005 0.000 0.215 32 A C 1.984 179.525 177.584 -0.071 0.000 1.152 32 A CA 1.192 53.140 52.037 -0.148 0.000 0.716 32 A CB -0.853 18.081 19.000 -0.110 0.000 0.794 32 A HN 0.146 nan 8.150 nan 0.000 0.465 33 V N -2.808 117.060 119.914 -0.077 0.000 3.548 33 V HA 0.013 4.135 4.120 0.005 0.000 0.279 33 V C 1.545 177.737 176.094 0.164 0.000 1.446 33 V CA -0.448 61.871 62.300 0.031 0.000 1.023 33 V CB -0.414 31.419 31.823 0.017 0.000 0.820 33 V HN 0.702 nan 8.190 nan 0.000 0.438 34 W N 1.493 122.804 121.300 0.018 0.000 2.304 34 W HA -0.255 4.408 4.660 0.005 0.000 0.315 34 W C 2.554 179.082 176.519 0.016 0.000 1.233 34 W CA 2.181 59.537 57.345 0.017 0.000 1.261 34 W CB -0.855 28.615 29.460 0.016 0.000 1.150 34 W HN 0.295 nan 8.180 nan 0.000 0.494 35 R N 0.419 121.065 120.500 0.244 0.000 2.066 35 R HA -0.062 4.281 4.340 0.005 0.000 0.232 35 R C 2.266 178.628 176.300 0.103 0.000 1.131 35 R CA 2.274 58.460 56.100 0.143 0.000 0.955 35 R CB -0.793 29.571 30.300 0.108 0.000 0.851 35 R HN -0.046 nan 8.270 nan 0.000 0.432 36 A N 0.139 123.017 122.820 0.096 0.000 2.066 36 A HA -0.056 4.267 4.320 0.005 0.000 0.218 36 A C 1.966 179.598 177.584 0.079 0.000 1.157 36 A CA 1.255 53.336 52.037 0.073 0.000 0.670 36 A CB -0.308 18.728 19.000 0.059 0.000 0.804 36 A HN 0.577 nan 8.150 nan 0.000 0.453 37 S N -1.597 114.167 115.700 0.106 0.000 2.575 37 S HA 0.444 4.917 4.470 0.005 0.000 0.215 37 S C 1.059 175.706 174.600 0.079 0.000 0.966 37 S CA 0.905 59.166 58.200 0.101 0.000 0.911 37 S CB -0.310 62.972 63.200 0.137 0.000 0.780 37 S HN 1.864 nan 8.310 nan 0.000 0.514 38 A N 2.030 124.892 122.820 0.069 0.000 2.748 38 A HA -0.263 4.060 4.320 0.005 0.000 0.297 38 A C 0.974 178.554 177.584 -0.006 0.000 1.508 38 A CA 1.177 53.233 52.037 0.031 0.000 0.799 38 A CB -2.620 16.393 19.000 0.022 0.000 1.011 38 A HN 0.732 nan 8.150 nan 0.000 0.500 39 K N -3.282 117.119 120.400 0.001 0.000 2.960 39 K HA -0.224 4.099 4.320 0.005 0.000 0.259 39 K C 1.234 177.794 176.600 -0.066 0.000 1.025 39 K CA 1.228 57.440 56.287 -0.125 0.000 0.756 39 K CB -2.193 30.080 32.500 -0.378 0.000 1.221 39 K HN 2.433 nan 8.250 nan 0.000 0.483 40 G N -1.146 107.660 108.800 0.010 0.000 2.141 40 G HA2 -0.236 3.726 3.960 0.005 0.000 0.231 40 G HA3 -0.236 3.726 3.960 0.005 0.000 0.231 40 G C 0.236 175.142 174.900 0.010 0.000 0.984 40 G CA 0.150 45.263 45.100 0.022 0.000 0.660 40 G HN 0.897 nan 8.290 nan 0.000 0.525 41 A N -0.239 122.580 122.820 -0.001 0.000 2.546 41 A HA 0.614 4.937 4.320 0.005 0.000 0.243 41 A C 2.028 179.624 177.584 0.019 0.000 1.063 41 A CA 2.118 54.157 52.037 0.003 0.000 0.757 41 A CB -0.045 18.953 19.000 -0.003 0.000 0.991 41 A HN 2.410 nan 8.150 nan 0.000 0.503 42 G N 0.828 109.644 108.800 0.026 0.000 2.176 42 G HA2 -0.158 3.805 3.960 0.005 0.000 0.232 42 G HA3 -0.158 3.805 3.960 0.005 0.000 0.232 42 G C 0.053 174.979 174.900 0.043 0.000 0.986 42 G CA 0.343 45.464 45.100 0.034 0.000 0.643 42 G HN 0.851 nan 8.290 nan 0.000 0.522 43 Q N -0.130 119.695 119.800 0.043 0.000 2.309 43 Q HA 0.778 5.121 4.340 0.005 0.000 0.264 43 Q C -0.014 176.019 176.000 0.055 0.000 1.008 43 Q CA -0.407 55.424 55.803 0.048 0.000 0.853 43 Q CB 1.935 30.697 28.738 0.040 0.000 1.314 43 Q HN 0.478 nan 8.270 nan 0.000 0.448 44 I N 2.197 122.807 120.570 0.066 0.000 2.474 44 I HA 0.402 4.575 4.170 0.005 0.000 0.294 44 I C -0.494 175.646 176.117 0.039 0.000 1.005 44 I CA -0.889 60.447 61.300 0.060 0.000 1.113 44 I CB 1.646 39.701 38.000 0.092 0.000 1.289 44 I HN 0.395 nan 8.210 nan 0.000 0.436 45 I N 4.447 125.031 120.570 0.022 0.000 2.339 45 I HA 0.341 4.514 4.170 0.005 0.000 0.290 45 I C 0.769 176.896 176.117 0.016 0.000 0.994 45 I CA 0.016 61.327 61.300 0.019 0.000 1.191 45 I CB 1.521 39.527 38.000 0.010 0.000 1.343 45 I HN 0.625 nan 8.210 nan 0.000 0.458 46 G N 6.519 115.335 108.800 0.027 0.000 2.439 46 G HA2 0.372 4.335 3.960 0.005 0.000 0.298 46 G HA3 0.372 4.335 3.960 0.005 0.000 0.298 46 G C -0.105 174.815 174.900 0.033 0.000 1.044 46 G CA -0.304 44.824 45.100 0.047 0.000 1.168 46 G HN 0.399 nan 8.290 nan 0.000 0.433 47 V N 5.052 124.966 119.914 0.000 0.000 2.415 47 V HA 0.137 4.260 4.120 0.005 0.000 0.267 47 V C 0.568 176.661 176.094 -0.000 0.000 1.042 47 V CA -0.029 62.264 62.300 -0.012 0.000 1.000 47 V CB 0.446 32.240 31.823 -0.049 0.000 1.015 47 V HN 0.529 nan 8.190 nan 0.000 0.478 48 I N 5.447 126.037 120.570 0.034 0.000 2.330 48 I HA 0.526 4.699 4.170 0.005 0.000 0.286 48 I C 0.085 176.249 176.117 0.079 0.000 1.025 48 I CA 0.262 61.596 61.300 0.056 0.000 1.197 48 I CB 0.862 38.912 38.000 0.083 0.000 1.358 48 I HN 0.706 nan 8.210 nan 0.000 0.467 49 D N 2.618 123.063 120.400 0.075 0.000 3.485 49 D HA 0.026 4.669 4.640 0.005 0.000 0.358 49 D C 0.339 176.703 176.300 0.106 0.000 1.487 49 D CA -0.062 54.004 54.000 0.110 0.000 0.922 49 D CB 1.494 42.331 40.800 0.061 0.000 1.479 49 D HN 0.414 nan 8.370 nan 0.000 0.567 50 T N -0.781 113.845 114.554 0.120 0.000 3.188 50 T HA 0.526 4.879 4.350 0.005 0.000 0.250 50 T C 0.906 175.660 174.700 0.089 0.000 1.077 50 T CA 1.068 63.237 62.100 0.114 0.000 0.967 50 T CB -0.071 68.882 68.868 0.143 0.000 1.006 50 T HN 0.864 nan 8.240 nan 0.000 0.552 51 G N -0.487 108.356 108.800 0.071 0.000 2.466 51 G HA2 0.101 4.063 3.960 0.005 0.000 0.316 51 G HA3 0.101 4.063 3.960 0.005 0.000 0.316 51 G C -0.757 174.174 174.900 0.051 0.000 1.270 51 G CA -0.617 44.538 45.100 0.091 0.000 0.982 51 G HN 1.018 nan 8.290 nan 0.000 0.506 52 C N -0.711 118.626 119.300 0.062 0.000 3.082 52 C HA 0.690 5.153 4.460 0.005 0.000 0.324 52 C C 0.128 175.112 174.990 -0.010 0.000 1.210 52 C CA -0.328 58.698 59.018 0.014 0.000 1.366 52 C CB 1.471 29.220 27.740 0.015 0.000 1.756 52 C HN 1.020 nan 8.230 nan 0.000 0.485 53 Q N 2.840 122.621 119.800 -0.030 0.000 2.301 53 Q HA 0.155 4.497 4.340 0.005 0.000 0.262 53 Q C 0.713 176.708 176.000 -0.008 0.000 1.168 53 Q CA 0.126 55.911 55.803 -0.031 0.000 0.908 53 Q CB 0.913 29.652 28.738 0.002 0.000 1.348 53 Q HN 0.781 nan 8.270 nan 0.000 0.441 54 V N 3.009 122.895 119.914 -0.046 0.000 2.809 54 V HA -0.183 3.939 4.120 0.005 0.000 0.256 54 V C 1.300 177.383 176.094 -0.017 0.000 1.080 54 V CA 1.833 64.117 62.300 -0.025 0.000 1.102 54 V CB -0.378 31.400 31.823 -0.075 0.000 0.705 54 V HN 0.765 nan 8.190 nan 0.000 0.475 55 D N -1.912 118.467 120.400 -0.034 0.000 2.342 55 D HA -0.058 4.584 4.640 0.005 0.000 0.221 55 D C 0.856 177.152 176.300 -0.007 0.000 1.101 55 D CA -0.348 53.635 54.000 -0.029 0.000 0.837 55 D CB -0.632 40.132 40.800 -0.061 0.000 0.938 55 D HN 0.415 nan 8.370 nan 0.000 0.508 56 H N 1.768 120.798 119.070 -0.065 0.000 3.034 56 H HA 0.032 4.590 4.556 0.005 0.000 0.324 56 H C -1.507 173.797 175.328 -0.041 0.000 1.015 56 H CA -0.888 55.118 56.048 -0.070 0.000 1.429 56 H CB 1.507 31.216 29.762 -0.087 0.000 1.429 56 H HN -0.131 nan 8.280 nan 0.000 0.585 57 P HA -0.130 nan 4.420 nan 0.000 0.218 57 P C 0.789 178.212 177.300 0.205 0.000 1.146 57 P CA 1.216 64.383 63.100 0.111 0.000 0.813 57 P CB 0.407 32.137 31.700 0.049 0.000 0.778 58 D N -1.871 118.767 120.400 0.397 0.000 2.323 58 D HA 0.068 4.711 4.640 0.005 0.000 0.209 58 D C 1.682 178.011 176.300 0.049 0.000 0.973 58 D CA 0.754 54.856 54.000 0.171 0.000 0.874 58 D CB 0.119 40.999 40.800 0.133 0.000 0.930 58 D HN 0.235 nan 8.370 nan 0.000 0.521 59 L N -0.446 120.811 121.223 0.057 0.000 2.653 59 L HA 0.278 4.621 4.340 0.005 0.000 0.230 59 L C 2.341 179.222 176.870 0.019 0.000 1.055 59 L CA 0.260 55.101 54.840 0.002 0.000 0.880 59 L CB -0.159 41.879 42.059 -0.034 0.000 1.195 59 L HN -0.170 nan 8.230 nan 0.000 0.492 60 A N 1.460 124.304 122.820 0.041 0.000 1.927 60 A HA -0.276 4.047 4.320 0.005 0.000 0.220 60 A C 2.143 179.740 177.584 0.021 0.000 1.185 60 A CA 2.408 54.462 52.037 0.028 0.000 0.639 60 A CB -0.548 18.466 19.000 0.024 0.000 0.820 60 A HN 0.634 nan 8.150 nan 0.000 0.451 61 E N -1.650 118.561 120.200 0.018 0.000 2.442 61 E HA -0.055 4.298 4.350 0.005 0.000 0.195 61 E C 1.478 178.083 176.600 0.009 0.000 1.030 61 E CA 0.099 56.507 56.400 0.013 0.000 0.869 61 E CB -0.074 29.631 29.700 0.008 0.000 0.857 61 E HN 0.450 nan 8.360 nan 0.000 0.505 62 R N 0.591 121.092 120.500 0.002 0.000 2.280 62 R HA 0.307 4.650 4.340 0.005 0.000 0.195 62 R C 0.672 176.972 176.300 0.000 0.000 0.935 62 R CA 0.074 56.171 56.100 -0.005 0.000 1.033 62 R CB 0.247 30.534 30.300 -0.022 0.000 0.964 62 R HN 0.234 nan 8.270 nan 0.000 0.489 63 I N 1.653 122.226 120.570 0.006 0.000 2.396 63 I HA 0.122 4.294 4.170 0.005 0.000 0.292 63 I C 1.481 177.613 176.117 0.026 0.000 0.999 63 I CA -0.130 61.169 61.300 -0.000 0.000 1.310 63 I CB 1.236 39.243 38.000 0.012 0.000 1.404 63 I HN -0.041 nan 8.210 nan 0.000 0.496 64 I N 1.519 122.100 120.570 0.019 0.000 4.471 64 I HA 0.631 4.804 4.170 0.005 0.000 0.326 64 I C 0.725 176.908 176.117 0.109 0.000 1.300 64 I CA -0.135 61.220 61.300 0.093 0.000 1.237 64 I CB 0.594 38.693 38.000 0.165 0.000 1.195 64 I HN 0.577 nan 8.210 nan 0.000 0.427 65 G N -0.162 108.579 108.800 -0.097 0.000 2.488 65 G HA2 0.636 4.598 3.960 0.005 0.000 0.301 65 G HA3 0.636 4.598 3.960 0.005 0.000 0.301 65 G C -1.310 172.766 174.900 -1.373 0.000 1.339 65 G CA -0.268 44.644 45.100 -0.314 0.000 0.803 65 G HN 0.495 nan 8.290 nan 0.000 0.482 66 G N -2.214 105.311 108.800 -2.125 0.000 2.466 66 G HA2 0.673 4.636 3.960 0.005 0.000 0.291 66 G HA3 0.673 4.636 3.960 0.005 0.000 0.291 66 G C -1.962 171.865 174.900 -1.787 0.000 1.460 66 G CA 0.319 43.700 45.100 -2.865 0.000 0.791 66 G HN 1.746 nan 8.290 nan 0.000 0.505 67 V N -0.204 119.102 119.914 -1.014 0.000 3.040 67 V HA 0.833 4.956 4.120 0.005 0.000 0.312 67 V C -1.294 174.686 176.094 -0.191 0.000 1.115 67 V CA -1.143 60.941 62.300 -0.359 0.000 0.998 67 V CB 2.304 33.862 31.823 -0.441 0.000 1.042 67 V HN 0.985 nan 8.190 nan 0.000 0.433 68 N N 4.200 122.872 118.700 -0.047 0.000 2.511 68 N HA 0.428 5.170 4.740 0.005 0.000 0.249 68 N C -0.305 175.069 175.510 -0.226 0.000 0.971 68 N CA -0.325 52.683 53.050 -0.070 0.000 0.938 68 N CB 1.018 39.535 38.487 0.051 0.000 1.131 68 N HN 0.666 nan 8.380 nan 0.000 0.505 69 L N 1.821 122.847 121.223 -0.329 0.000 2.848 69 L HA 0.289 4.632 4.340 0.005 0.000 0.240 69 L C 0.348 176.628 176.870 -0.984 0.000 1.232 69 L CA 0.010 54.562 54.840 -0.479 0.000 1.031 69 L CB -0.022 41.834 42.059 -0.338 0.000 1.338 69 L HN 0.476 nan 8.230 nan 0.000 0.509 70 T N -1.283 112.726 114.554 -0.908 0.000 2.940 70 T HA 0.211 4.563 4.350 0.005 0.000 0.288 70 T C 1.184 175.411 174.700 -0.787 0.000 1.045 70 T CA -0.251 61.088 62.100 -1.268 0.000 1.018 70 T CB 1.917 70.405 68.868 -0.633 0.000 1.151 70 T HN 0.220 nan 8.240 nan 0.000 0.529 71 T N -1.205 113.037 114.554 -0.520 0.000 3.107 71 T HA 0.170 4.523 4.350 0.005 0.000 0.249 71 T C 0.205 174.792 174.700 -0.188 0.000 1.096 71 T CA -0.274 61.716 62.100 -0.184 0.000 1.012 71 T CB -0.220 68.674 68.868 0.043 0.000 0.977 71 T HN 0.333 nan 8.240 nan 0.000 0.527 72 D N 1.985 122.187 120.400 -0.330 0.000 2.400 72 D HA 0.175 4.818 4.640 0.005 0.000 0.238 72 D C 0.106 176.117 176.300 -0.482 0.000 1.157 72 D CA 0.092 53.775 54.000 -0.529 0.000 0.889 72 D CB -0.038 40.166 40.800 -0.995 0.000 1.199 72 D HN 0.373 nan 8.370 nan 0.000 0.436 73 Y N -0.319 119.957 120.300 -0.040 0.000 3.491 73 Y HA -0.180 4.373 4.550 0.005 0.000 0.215 73 Y C 1.407 177.280 175.900 -0.045 0.000 1.219 73 Y CA 0.716 58.788 58.100 -0.046 0.000 1.485 73 Y CB -1.994 36.428 38.460 -0.064 0.000 1.450 73 Y HN 0.684 nan 8.280 nan 0.000 0.603 74 G N -1.847 106.980 108.800 0.044 0.000 2.475 74 G HA2 0.129 4.092 3.960 0.005 0.000 0.198 74 G HA3 0.129 4.092 3.960 0.005 0.000 0.198 74 G C 0.417 175.308 174.900 -0.014 0.000 2.226 74 G CA -0.261 44.851 45.100 0.020 0.000 1.626 74 G HN 1.276 nan 8.290 nan 0.000 0.534 75 G N 0.963 109.738 108.800 -0.042 0.000 2.384 75 G HA2 0.493 4.456 3.960 0.005 0.000 0.316 75 G HA3 0.493 4.456 3.960 0.005 0.000 0.316 75 G C -1.041 173.847 174.900 -0.019 0.000 1.160 75 G CA 0.488 45.555 45.100 -0.056 0.000 0.936 75 G HN 0.451 nan 8.290 nan 0.000 0.455 76 D N 2.461 122.881 120.400 0.033 0.000 2.357 76 D HA 0.006 4.648 4.640 0.005 0.000 0.265 76 D C 1.548 177.874 176.300 0.043 0.000 1.334 76 D CA -0.080 53.943 54.000 0.037 0.000 0.984 76 D CB 0.557 41.382 40.800 0.043 0.000 1.077 76 D HN 0.557 nan 8.370 nan 0.000 0.514 77 E N 1.685 121.898 120.200 0.022 0.000 2.219 77 E HA -0.184 4.169 4.350 0.005 0.000 0.198 77 E C 1.176 177.842 176.600 0.111 0.000 0.998 77 E CA 1.009 57.424 56.400 0.026 0.000 0.818 77 E CB 0.003 29.711 29.700 0.014 0.000 0.741 77 E HN 0.436 nan 8.360 nan 0.000 0.477 78 T N 0.769 115.385 114.554 0.103 0.000 3.160 78 T HA -0.040 4.313 4.350 0.005 0.000 0.257 78 T C 0.458 175.145 174.700 -0.021 0.000 1.147 78 T CA 0.238 62.413 62.100 0.126 0.000 1.064 78 T CB -0.092 68.812 68.868 0.061 0.000 0.949 78 T HN -0.010 nan 8.240 nan 0.000 0.526 79 N N 1.374 120.063 118.700 -0.019 0.000 2.564 79 N HA 0.215 4.958 4.740 0.005 0.000 0.248 79 N C -0.949 174.552 175.510 -0.016 0.000 0.986 79 N CA -0.770 52.158 53.050 -0.204 0.000 0.921 79 N CB 0.365 38.765 38.487 -0.144 0.000 1.136 79 N HN 0.225 nan 8.380 nan 0.000 0.509 80 F N 0.682 120.610 119.950 -0.037 0.000 2.881 80 F HA 0.408 4.938 4.527 0.005 0.000 0.343 80 F C 0.630 176.413 175.800 -0.028 0.000 1.233 80 F CA -1.136 56.853 58.000 -0.019 0.000 1.262 80 F CB -0.720 38.197 39.000 -0.138 0.000 0.980 80 F HN 0.080 nan 8.300 nan 0.000 0.506 81 S N -0.729 114.883 115.700 -0.146 0.000 2.572 81 S HA 0.101 4.574 4.470 0.005 0.000 0.279 81 S C -0.243 174.402 174.600 0.075 0.000 1.341 81 S CA -0.640 57.480 58.200 -0.133 0.000 1.043 81 S CB 1.215 64.219 63.200 -0.328 0.000 0.887 81 S HN 0.347 nan 8.310 nan 0.000 0.516 82 D N 0.663 121.079 120.400 0.027 0.000 2.325 82 D HA 0.122 4.764 4.640 0.005 0.000 0.251 82 D C 0.500 176.832 176.300 0.053 0.000 1.196 82 D CA -0.359 53.670 54.000 0.049 0.000 0.866 82 D CB 0.003 40.790 40.800 -0.023 0.000 1.101 82 D HN 0.814 nan 8.370 nan 0.000 0.476 83 N N 2.389 121.168 118.700 0.132 0.000 2.273 83 N HA 0.013 4.756 4.740 0.005 0.000 0.231 83 N C 0.567 176.121 175.510 0.073 0.000 1.134 83 N CA -0.483 52.633 53.050 0.111 0.000 0.856 83 N CB 0.452 39.061 38.487 0.202 0.000 1.068 83 N HN 0.192 nan 8.380 nan 0.000 0.510 84 N N 0.428 119.163 118.700 0.057 0.000 2.663 84 N HA 0.077 4.820 4.740 0.005 0.000 0.250 84 N C 1.190 176.732 175.510 0.052 0.000 1.043 84 N CA 1.519 54.623 53.050 0.090 0.000 0.929 84 N CB 0.792 39.365 38.487 0.144 0.000 1.665 84 N HN 0.326 nan 8.380 nan 0.000 0.484 85 G N 0.546 109.321 108.800 -0.042 0.000 2.339 85 G HA2 -0.252 3.711 3.960 0.005 0.000 0.209 85 G HA3 -0.252 3.711 3.960 0.005 0.000 0.209 85 G C 0.905 175.852 174.900 0.078 0.000 1.015 85 G CA 0.486 45.412 45.100 -0.291 0.000 0.635 85 G HN 0.562 nan 8.290 nan 0.000 0.499 86 H N 1.375 120.526 119.070 0.135 0.000 2.353 86 H HA -0.057 4.501 4.556 0.005 0.000 0.300 86 H C 2.745 178.122 175.328 0.082 0.000 1.090 86 H CA 2.250 58.362 56.048 0.106 0.000 1.327 86 H CB -0.467 29.317 29.762 0.036 0.000 1.383 86 H HN 0.443 nan 8.280 nan 0.000 0.508 87 G N -0.406 108.372 108.800 -0.037 0.000 2.469 87 G HA2 -0.273 3.690 3.960 0.005 0.000 0.220 87 G HA3 -0.273 3.690 3.960 0.005 0.000 0.220 87 G C 1.689 176.531 174.900 -0.097 0.000 1.136 87 G CA 1.336 46.381 45.100 -0.092 0.000 0.759 87 G HN 0.417 nan 8.290 nan 0.000 0.562 88 T N -0.649 113.868 114.554 -0.062 0.000 2.904 88 T HA -0.040 4.313 4.350 0.005 0.000 0.267 88 T C 1.973 176.643 174.700 -0.050 0.000 1.059 88 T CA 1.373 63.432 62.100 -0.069 0.000 1.137 88 T CB -0.199 68.614 68.868 -0.092 0.000 0.879 88 T HN 0.560 nan 8.240 nan 0.000 0.467 89 H N 0.654 119.680 119.070 -0.073 0.000 2.333 89 H HA 0.031 4.590 4.556 0.005 0.000 0.302 89 H C 2.111 177.351 175.328 -0.147 0.000 1.075 89 H CA 1.266 57.291 56.048 -0.039 0.000 1.348 89 H CB -0.378 29.408 29.762 0.040 0.000 1.393 89 H HN 0.048 nan 8.280 nan 0.000 0.509 90 V N 0.986 120.812 119.914 -0.147 0.000 2.252 90 V HA -0.349 3.773 4.120 0.005 0.000 0.249 90 V C 2.731 178.729 176.094 -0.160 0.000 1.056 90 V CA 1.962 64.150 62.300 -0.187 0.000 1.022 90 V CB -1.359 30.319 31.823 -0.242 0.000 0.641 90 V HN 0.715 nan 8.190 nan 0.000 0.445 91 A N 0.317 123.053 122.820 -0.140 0.000 1.958 91 A HA -0.210 4.113 4.320 0.005 0.000 0.221 91 A C 2.398 179.901 177.584 -0.135 0.000 1.178 91 A CA 2.336 54.301 52.037 -0.120 0.000 0.642 91 A CB -1.320 17.616 19.000 -0.106 0.000 0.816 91 A HN 0.591 nan 8.150 nan 0.000 0.453 92 G N -1.527 107.167 108.800 -0.177 0.000 2.421 92 G HA2 -0.137 3.825 3.960 0.005 0.000 0.216 92 G HA3 -0.137 3.825 3.960 0.005 0.000 0.216 92 G C 1.580 176.387 174.900 -0.155 0.000 1.171 92 G CA 1.597 46.589 45.100 -0.179 0.000 0.775 92 G HN 0.435 nan 8.290 nan 0.000 0.543 93 T N 0.818 115.244 114.554 -0.213 0.000 2.788 93 T HA -0.096 4.257 4.350 0.005 0.000 0.268 93 T C 2.569 177.176 174.700 -0.155 0.000 1.044 93 T CA 1.221 63.183 62.100 -0.231 0.000 1.139 93 T CB -0.194 68.438 68.868 -0.395 0.000 0.867 93 T HN 0.066 nan 8.240 nan 0.000 0.454 94 V N 0.743 120.581 119.914 -0.127 0.000 2.307 94 V HA 0.062 4.185 4.120 0.005 0.000 0.245 94 V C 1.919 177.992 176.094 -0.035 0.000 1.045 94 V CA 1.676 63.935 62.300 -0.068 0.000 1.024 94 V CB -0.496 31.291 31.823 -0.059 0.000 0.651 94 V HN 0.558 nan 8.190 nan 0.000 0.449 95 A N -1.400 121.389 122.820 -0.051 0.000 2.519 95 A HA 0.694 5.017 4.320 0.005 0.000 0.236 95 A C 0.474 178.025 177.584 -0.056 0.000 0.875 95 A CA 0.324 52.333 52.037 -0.047 0.000 1.172 95 A CB -0.292 18.683 19.000 -0.042 0.000 1.211 95 A HN 0.488 nan 8.150 nan 0.000 0.454 96 A N 0.688 123.476 122.820 -0.054 0.000 2.498 96 A HA 0.590 4.913 4.320 0.005 0.000 0.239 96 A C 0.808 178.366 177.584 -0.044 0.000 1.068 96 A CA 0.603 52.614 52.037 -0.043 0.000 0.766 96 A CB -0.004 18.979 19.000 -0.028 0.000 1.003 96 A HN 1.772 nan 8.150 nan 0.000 0.497 97 A N 2.290 125.090 122.820 -0.035 0.000 2.354 97 A HA 0.453 4.776 4.320 0.005 0.000 0.269 97 A C 0.298 177.856 177.584 -0.044 0.000 1.109 97 A CA -0.537 51.466 52.037 -0.056 0.000 0.800 97 A CB 0.029 19.006 19.000 -0.038 0.000 1.045 97 A HN 0.836 nan 8.150 nan 0.000 0.489 98 E N 1.694 121.840 120.200 -0.090 0.000 2.311 98 E HA 0.023 4.375 4.350 0.005 0.000 0.247 98 E C 0.439 177.023 176.600 -0.027 0.000 1.215 98 E CA 0.731 57.093 56.400 -0.064 0.000 0.957 98 E CB -0.159 29.474 29.700 -0.112 0.000 1.020 98 E HN 0.713 nan 8.360 nan 0.000 0.461 99 T N -0.566 113.990 114.554 0.003 0.000 3.044 99 T HA 0.293 4.646 4.350 0.005 0.000 0.260 99 T C 1.366 176.077 174.700 0.019 0.000 1.019 99 T CA 0.007 62.117 62.100 0.017 0.000 0.921 99 T CB 0.680 69.573 68.868 0.042 0.000 1.053 99 T HN 0.550 nan 8.240 nan 0.000 0.533 100 G N 1.291 110.101 108.800 0.016 0.000 2.179 100 G HA2 -0.167 3.796 3.960 0.005 0.000 0.260 100 G HA3 -0.167 3.796 3.960 0.005 0.000 0.260 100 G C 0.273 175.185 174.900 0.020 0.000 0.977 100 G CA 0.485 45.595 45.100 0.017 0.000 0.641 100 G HN 1.765 nan 8.290 nan 0.000 0.533 101 S N -2.819 112.898 115.700 0.028 0.000 2.660 101 S HA 0.793 5.266 4.470 0.005 0.000 0.264 101 S C 1.172 175.800 174.600 0.046 0.000 1.131 101 S CA 0.700 58.914 58.200 0.023 0.000 0.846 101 S CB 1.140 64.354 63.200 0.023 0.000 1.151 101 S HN 2.461 nan 8.310 nan 0.000 0.486 102 G N 0.179 108.982 108.800 0.005 0.000 2.550 102 G HA2 -0.037 3.926 3.960 0.005 0.000 0.277 102 G HA3 -0.037 3.926 3.960 0.005 0.000 0.277 102 G C -0.075 174.755 174.900 -0.117 0.000 1.190 102 G CA 0.142 45.204 45.100 -0.063 0.000 0.971 102 G HN 1.763 nan 8.290 nan 0.000 0.559 103 V N -0.744 119.161 119.914 -0.015 0.000 3.177 103 V HA 0.837 4.960 4.120 0.005 0.000 0.319 103 V C -0.143 175.972 176.094 0.034 0.000 1.125 103 V CA 0.088 62.378 62.300 -0.017 0.000 1.029 103 V CB 1.810 33.633 31.823 -0.001 0.000 1.119 103 V HN 1.747 nan 8.190 nan 0.000 0.452 104 V N 1.560 121.500 119.914 0.043 0.000 2.808 104 V HA 0.880 5.003 4.120 0.005 0.000 0.308 104 V C 0.084 176.233 176.094 0.091 0.000 1.099 104 V CA 0.414 62.748 62.300 0.057 0.000 0.920 104 V CB 1.725 33.605 31.823 0.095 0.000 1.014 104 V HN 1.054 nan 8.190 nan 0.000 0.425 105 G N 3.381 112.215 108.800 0.056 0.000 2.535 105 G HA2 0.467 4.430 3.960 0.005 0.000 0.303 105 G HA3 0.467 4.430 3.960 0.005 0.000 0.303 105 G C 0.835 175.849 174.900 0.190 0.000 1.237 105 G CA 0.183 45.324 45.100 0.069 0.000 0.986 105 G HN 0.797 nan 8.290 nan 0.000 0.494 106 V N 0.479 120.494 119.914 0.169 0.000 2.343 106 V HA 0.018 4.140 4.120 0.005 0.000 0.247 106 V C 2.024 178.300 176.094 0.303 0.000 1.051 106 V CA 2.185 64.645 62.300 0.268 0.000 1.036 106 V CB -0.394 31.528 31.823 0.164 0.000 0.654 106 V HN 0.783 nan 8.190 nan 0.000 0.451 107 A N 0.541 123.433 122.820 0.121 0.000 3.047 107 A HA 0.509 4.832 4.320 0.005 0.000 0.337 107 A C -1.507 176.030 177.584 -0.078 0.000 1.143 107 A CA -1.048 51.009 52.037 0.033 0.000 0.905 107 A CB 0.198 19.217 19.000 0.032 0.000 1.088 107 A HN 0.342 nan 8.150 nan 0.000 0.488 108 P HA -0.023 nan 4.420 nan 0.000 0.239 108 P C 0.500 177.679 177.300 -0.200 0.000 1.184 108 P CA 1.095 64.045 63.100 -0.249 0.000 0.760 108 P CB 0.228 31.640 31.700 -0.479 0.000 0.884 109 K N -1.562 118.741 120.400 -0.163 0.000 2.517 109 K HA 0.350 4.673 4.320 0.005 0.000 0.210 109 K C 0.495 177.064 176.600 -0.053 0.000 1.166 109 K CA -0.138 56.084 56.287 -0.108 0.000 1.030 109 K CB 0.738 33.166 32.500 -0.121 0.000 0.974 109 K HN -0.054 nan 8.250 nan 0.000 0.585 110 A N 0.568 123.364 122.820 -0.040 0.000 2.296 110 A HA 0.362 4.684 4.320 0.005 0.000 0.264 110 A C -0.573 177.008 177.584 -0.004 0.000 1.097 110 A CA -0.208 51.825 52.037 -0.008 0.000 0.811 110 A CB 0.300 19.301 19.000 0.002 0.000 1.072 110 A HN 0.142 nan 8.150 nan 0.000 0.495 111 D N -0.619 119.791 120.400 0.016 0.000 2.326 111 D HA 0.614 5.257 4.640 0.005 0.000 0.248 111 D C -0.750 175.555 176.300 0.008 0.000 1.001 111 D CA -0.005 54.007 54.000 0.019 0.000 0.961 111 D CB 1.290 42.121 40.800 0.052 0.000 1.183 111 D HN 0.355 nan 8.370 nan 0.000 0.502 112 L N 0.964 122.181 121.223 -0.010 0.000 2.341 112 L HA 0.430 4.773 4.340 0.005 0.000 0.278 112 L C -0.748 176.080 176.870 -0.071 0.000 1.005 112 L CA -0.934 53.884 54.840 -0.038 0.000 0.818 112 L CB 1.350 43.373 42.059 -0.060 0.000 1.259 112 L HN 0.195 nan 8.230 nan 0.000 0.418 113 F N 4.728 124.520 119.950 -0.263 0.000 2.404 113 F HA 0.499 5.028 4.527 0.004 0.000 0.354 113 F C -0.095 175.492 175.800 -0.355 0.000 1.122 113 F CA -0.712 57.033 58.000 -0.425 0.000 1.080 113 F CB 0.825 39.423 39.000 -0.670 0.000 1.131 113 F HN 0.173 nan 8.300 nan 0.000 0.471 114 I N 8.108 128.173 120.570 -0.842 0.000 2.312 114 I HA 0.223 4.396 4.170 0.005 0.000 0.291 114 I C -0.167 175.592 176.117 -0.596 0.000 1.031 114 I CA -0.298 60.666 61.300 -0.560 0.000 1.293 114 I CB 0.660 38.431 38.000 -0.382 0.000 1.403 114 I HN 0.485 nan 8.210 nan 0.000 0.484 115 I N 6.423 126.843 120.570 -0.251 0.000 2.328 115 I HA 0.260 4.432 4.170 0.005 0.000 0.287 115 I C 0.520 176.589 176.117 -0.080 0.000 1.012 115 I CA -0.558 60.641 61.300 -0.170 0.000 1.195 115 I CB 1.094 39.067 38.000 -0.045 0.000 1.350 115 I HN 0.443 nan 8.210 nan 0.000 0.464 116 K N 5.505 125.861 120.400 -0.073 0.000 2.284 116 K HA 0.513 4.836 4.320 0.005 0.000 0.287 116 K C 0.430 177.001 176.600 -0.049 0.000 1.081 116 K CA -0.025 56.251 56.287 -0.018 0.000 0.910 116 K CB 0.920 33.431 32.500 0.019 0.000 1.088 116 K HN 0.821 nan 8.250 nan 0.000 0.478 117 A N 5.495 128.337 122.820 0.038 0.000 2.508 117 A HA 0.268 4.591 4.320 0.005 0.000 0.250 117 A C -0.150 177.606 177.584 0.287 0.000 1.208 117 A CA -0.291 51.821 52.037 0.125 0.000 0.960 117 A CB 0.412 19.503 19.000 0.151 0.000 1.099 117 A HN 0.577 nan 8.150 nan 0.000 0.542 118 L N 0.583 121.924 121.223 0.197 0.000 2.334 118 L HA 0.494 4.836 4.340 0.005 0.000 0.276 118 L C 0.184 177.150 176.870 0.162 0.000 1.014 118 L CA -0.675 54.302 54.840 0.229 0.000 0.815 118 L CB 1.990 44.166 42.059 0.196 0.000 1.268 118 L HN 0.040 nan 8.230 nan 0.000 0.428 119 S N 0.731 116.546 115.700 0.191 0.000 2.617 119 S HA 0.133 4.606 4.470 0.005 0.000 0.259 119 S C 1.310 175.954 174.600 0.073 0.000 1.301 119 S CA 0.037 58.292 58.200 0.092 0.000 0.984 119 S CB 1.260 64.535 63.200 0.125 0.000 0.954 119 S HN 0.896 nan 8.310 nan 0.000 0.572 120 G N 1.271 110.092 108.800 0.035 0.000 2.475 120 G HA2 -0.248 3.715 3.960 0.005 0.000 0.220 120 G HA3 -0.248 3.715 3.960 0.005 0.000 0.220 120 G C 0.865 175.814 174.900 0.083 0.000 1.125 120 G CA 1.160 46.298 45.100 0.063 0.000 0.755 120 G HN 0.845 nan 8.290 nan 0.000 0.565 121 D N -0.398 120.048 120.400 0.076 0.000 2.349 121 D HA 0.183 4.826 4.640 0.005 0.000 0.224 121 D C 1.711 178.067 176.300 0.092 0.000 1.029 121 D CA 0.670 54.715 54.000 0.074 0.000 0.879 121 D CB -0.668 40.166 40.800 0.057 0.000 0.906 121 D HN 0.528 nan 8.370 nan 0.000 0.528 122 G N 0.135 109.005 108.800 0.117 0.000 2.148 122 G HA2 -0.266 3.697 3.960 0.005 0.000 0.254 122 G HA3 -0.266 3.697 3.960 0.005 0.000 0.254 122 G C 0.268 175.256 174.900 0.147 0.000 0.981 122 G CA 0.570 45.756 45.100 0.144 0.000 0.670 122 G HN 0.894 nan 8.290 nan 0.000 0.528 123 S N -0.790 114.989 115.700 0.130 0.000 2.593 123 S HA 0.898 5.371 4.470 0.005 0.000 0.297 123 S C 0.109 174.798 174.600 0.148 0.000 1.112 123 S CA 0.302 58.574 58.200 0.121 0.000 1.043 123 S CB 2.648 65.890 63.200 0.070 0.000 1.054 123 S HN 1.824 nan 8.310 nan 0.000 0.516 124 G N 0.804 109.675 108.800 0.119 0.000 2.706 124 G HA2 0.498 4.461 3.960 0.005 0.000 0.297 124 G HA3 0.498 4.461 3.960 0.005 0.000 0.297 124 G C -1.341 173.418 174.900 -0.236 0.000 1.403 124 G CA -0.850 44.281 45.100 0.052 0.000 0.954 124 G HN 0.769 nan 8.290 nan 0.000 0.500 125 E N 1.083 120.750 120.200 -0.888 0.000 2.442 125 E HA 0.040 4.392 4.350 0.005 0.000 0.262 125 E C 1.625 177.892 176.600 -0.556 0.000 1.004 125 E CA 0.067 55.931 56.400 -0.892 0.000 0.928 125 E CB 1.203 29.953 29.700 -1.584 0.000 0.937 125 E HN 0.630 nan 8.360 nan 0.000 0.446 126 M N 2.278 121.668 119.600 -0.350 0.000 2.117 126 M HA -0.045 4.438 4.480 0.005 0.000 0.262 126 M C 1.820 177.923 176.300 -0.328 0.000 1.065 126 M CA 2.350 57.348 55.300 -0.503 0.000 1.114 126 M CB -0.780 31.501 32.600 -0.532 0.000 1.361 126 M HN 0.516 nan 8.290 nan 0.000 0.408 127 G N -0.290 108.368 108.800 -0.236 0.000 2.517 127 G HA2 -0.214 3.749 3.960 0.005 0.000 0.222 127 G HA3 -0.214 3.749 3.960 0.005 0.000 0.222 127 G C 0.945 175.918 174.900 0.122 0.000 1.109 127 G CA 1.151 46.212 45.100 -0.066 0.000 0.746 127 G HN 0.671 nan 8.290 nan 0.000 0.576 128 W N 0.387 121.640 121.300 -0.077 0.000 2.453 128 W HA 0.233 4.896 4.660 0.005 0.000 0.289 128 W C 2.461 178.943 176.519 -0.062 0.000 1.215 128 W CA -0.271 57.040 57.345 -0.057 0.000 1.297 128 W CB -1.007 28.427 29.460 -0.043 0.000 1.113 128 W HN 0.205 nan 8.180 nan 0.000 0.551 129 I N 0.644 121.276 120.570 0.104 0.000 2.202 129 I HA -0.270 3.903 4.170 0.005 0.000 0.242 129 I C 2.640 178.772 176.117 0.024 0.000 1.091 129 I CA 1.616 62.929 61.300 0.022 0.000 1.368 129 I CB -1.142 36.785 38.000 -0.122 0.000 1.058 129 I HN -0.158 nan 8.210 nan 0.000 0.410 130 A N 1.100 123.910 122.820 -0.017 0.000 1.873 130 A HA -0.273 4.050 4.320 0.005 0.000 0.218 130 A C 2.365 179.982 177.584 0.054 0.000 1.193 130 A CA 1.969 54.013 52.037 0.012 0.000 0.629 130 A CB -0.605 18.385 19.000 -0.017 0.000 0.826 130 A HN 0.318 nan 8.150 nan 0.000 0.447 131 K N -0.639 119.808 120.400 0.079 0.000 2.032 131 K HA -0.140 4.182 4.320 0.005 0.000 0.209 131 K C 2.402 179.080 176.600 0.129 0.000 1.048 131 K CA 1.217 57.566 56.287 0.103 0.000 0.927 131 K CB -0.488 32.074 32.500 0.104 0.000 0.712 131 K HN 0.468 nan 8.250 nan 0.000 0.441 132 A N 1.851 124.733 122.820 0.103 0.000 1.884 132 A HA -0.220 4.103 4.320 0.005 0.000 0.219 132 A C 2.198 179.873 177.584 0.153 0.000 1.197 132 A CA 1.705 53.803 52.037 0.102 0.000 0.637 132 A CB -0.776 18.273 19.000 0.082 0.000 0.827 132 A HN 0.222 nan 8.150 nan 0.000 0.450 133 I N -0.993 119.658 120.570 0.135 0.000 2.127 133 I HA -0.308 3.865 4.170 0.005 0.000 0.241 133 I C 2.815 179.050 176.117 0.196 0.000 1.075 133 I CA 1.734 63.125 61.300 0.152 0.000 1.334 133 I CB -0.458 37.625 38.000 0.137 0.000 1.040 133 I HN 0.303 nan 8.210 nan 0.000 0.405 134 R N -0.236 120.371 120.500 0.178 0.000 2.096 134 R HA -0.246 4.096 4.340 0.005 0.000 0.240 134 R C 2.415 178.852 176.300 0.228 0.000 1.139 134 R CA 2.091 58.301 56.100 0.183 0.000 0.952 134 R CB -0.802 29.498 30.300 -0.001 0.000 0.854 134 R HN 0.365 nan 8.270 nan 0.000 0.436 135 Y N 1.203 121.557 120.300 0.089 0.000 2.114 135 Y HA -0.266 4.287 4.550 0.004 0.000 0.284 135 Y C 2.478 178.420 175.900 0.070 0.000 1.143 135 Y CA 1.673 59.823 58.100 0.084 0.000 1.135 135 Y CB -0.352 38.153 38.460 0.075 0.000 0.980 135 Y HN 0.099 nan 8.280 nan 0.000 0.499 136 A N -0.804 122.184 122.820 0.280 0.000 1.986 136 A HA -0.207 4.116 4.320 0.005 0.000 0.220 136 A C 2.269 179.903 177.584 0.083 0.000 1.171 136 A CA 2.098 54.209 52.037 0.124 0.000 0.640 136 A CB -1.319 17.752 19.000 0.119 0.000 0.811 136 A HN 0.370 nan 8.150 nan 0.000 0.451 137 V N 0.364 120.350 119.914 0.120 0.000 2.379 137 V HA -0.178 3.945 4.120 0.005 0.000 0.245 137 V C 1.839 177.960 176.094 0.044 0.000 1.044 137 V CA 2.154 64.501 62.300 0.078 0.000 1.036 137 V CB -0.633 31.249 31.823 0.098 0.000 0.664 137 V HN 0.506 nan 8.190 nan 0.000 0.453 138 D N -1.958 118.472 120.400 0.050 0.000 2.323 138 D HA -0.046 4.596 4.640 0.005 0.000 0.209 138 D C 0.624 176.848 176.300 -0.126 0.000 0.973 138 D CA 0.027 54.009 54.000 -0.029 0.000 0.874 138 D CB -0.051 40.730 40.800 -0.030 0.000 0.930 138 D HN 0.583 nan 8.370 nan 0.000 0.521 139 W N 2.814 123.893 121.300 -0.369 0.000 2.253 139 W HA 0.158 4.821 4.660 0.005 0.000 0.322 139 W C -0.039 176.299 176.519 -0.300 0.000 1.342 139 W CA -0.220 56.853 57.345 -0.453 0.000 1.218 139 W CB 0.568 29.622 29.460 -0.678 0.000 1.205 139 W HN -0.325 nan 8.180 nan 0.000 0.551 140 R N 5.070 124.893 120.500 -1.129 0.000 2.561 140 R HA 0.440 4.783 4.340 0.005 0.000 0.297 140 R C 0.291 175.521 176.300 -1.783 0.000 0.969 140 R CA -0.830 54.550 56.100 -1.201 0.000 0.879 140 R CB 0.960 30.918 30.300 -0.569 0.000 1.178 140 R HN 0.765 nan 8.270 nan 0.000 0.445 141 G N 1.949 109.705 108.800 -1.740 0.000 2.667 141 G HA2 0.182 4.145 3.960 0.005 0.000 0.250 141 G HA3 0.182 4.145 3.960 0.005 0.000 0.250 141 G C -1.531 173.144 174.900 -0.374 0.000 1.212 141 G CA -0.922 43.684 45.100 -0.824 0.000 0.874 141 G HN 0.255 nan 8.290 nan 0.000 0.561 142 P HA -0.018 nan 4.420 nan 0.000 0.221 142 P C 1.278 178.524 177.300 -0.090 0.000 1.145 142 P CA 1.238 64.282 63.100 -0.092 0.000 0.795 142 P CB 0.236 31.930 31.700 -0.010 0.000 0.775 143 K N -2.274 118.077 120.400 -0.081 0.000 2.358 143 K HA 0.322 4.645 4.320 0.005 0.000 0.197 143 K C 1.040 177.589 176.600 -0.084 0.000 1.025 143 K CA 0.647 56.897 56.287 -0.061 0.000 1.104 143 K CB 0.250 32.736 32.500 -0.023 0.000 0.855 143 K HN 0.133 nan 8.250 nan 0.000 0.531 144 G N 1.802 110.517 108.800 -0.142 0.000 2.205 144 G HA2 -0.191 3.772 3.960 0.005 0.000 0.180 144 G HA3 -0.191 3.772 3.960 0.005 0.000 0.180 144 G C -0.512 174.290 174.900 -0.163 0.000 1.004 144 G CA -0.563 44.445 45.100 -0.154 0.000 0.670 144 G HN 0.309 nan 8.290 nan 0.000 0.496 145 E N 0.714 120.818 120.200 -0.161 0.000 2.390 145 E HA 0.546 4.899 4.350 0.005 0.000 0.261 145 E C 0.528 177.091 176.600 -0.062 0.000 1.076 145 E CA 0.211 56.576 56.400 -0.058 0.000 0.905 145 E CB 0.538 30.266 29.700 0.048 0.000 0.984 145 E HN 0.695 nan 8.360 nan 0.000 0.427 146 Q N 1.133 120.987 119.800 0.089 0.000 2.482 146 Q HA 0.404 4.747 4.340 0.005 0.000 0.286 146 Q C -1.229 174.876 176.000 0.175 0.000 1.007 146 Q CA -0.902 54.991 55.803 0.150 0.000 0.801 146 Q CB 1.145 29.893 28.738 0.017 0.000 1.455 146 Q HN 0.464 nan 8.270 nan 0.000 0.398 147 M N 1.999 121.703 119.600 0.172 0.000 2.120 147 M HA 0.320 4.803 4.480 0.005 0.000 0.354 147 M C 0.556 176.887 176.300 0.052 0.000 1.287 147 M CA -0.260 55.094 55.300 0.089 0.000 1.103 147 M CB 0.775 33.402 32.600 0.046 0.000 1.623 147 M HN 0.547 nan 8.290 nan 0.000 0.471 148 R N 3.189 123.715 120.500 0.043 0.000 2.334 148 R HA 0.396 4.739 4.340 0.005 0.000 0.212 148 R C -0.348 175.971 176.300 0.031 0.000 0.897 148 R CA 0.439 56.556 56.100 0.028 0.000 1.056 148 R CB 0.195 30.509 30.300 0.024 0.000 1.046 148 R HN 0.592 nan 8.270 nan 0.000 0.513 149 I N 1.321 121.914 120.570 0.038 0.000 2.569 149 I HA 0.318 4.491 4.170 0.005 0.000 0.290 149 I C -0.835 175.309 176.117 0.045 0.000 1.088 149 I CA -0.842 60.484 61.300 0.042 0.000 1.047 149 I CB 2.341 40.366 38.000 0.041 0.000 1.237 149 I HN -0.313 nan 8.210 nan 0.000 0.421 150 I N 3.736 124.339 120.570 0.055 0.000 2.530 150 I HA 0.528 4.701 4.170 0.005 0.000 0.297 150 I C 0.050 176.206 176.117 0.064 0.000 1.011 150 I CA -0.557 60.780 61.300 0.062 0.000 1.107 150 I CB 1.851 39.898 38.000 0.078 0.000 1.285 150 I HN 0.490 nan 8.210 nan 0.000 0.436 151 T N 7.625 122.215 114.554 0.059 0.000 2.921 151 T HA 0.780 5.133 4.350 0.005 0.000 0.297 151 T C -0.764 173.979 174.700 0.072 0.000 1.013 151 T CA -0.583 61.554 62.100 0.061 0.000 0.990 151 T CB 0.728 69.619 68.868 0.039 0.000 1.023 151 T HN 0.557 nan 8.240 nan 0.000 0.447 152 M N 2.329 121.985 119.600 0.093 0.000 2.550 152 M HA 0.673 5.155 4.480 0.005 0.000 0.292 152 M C -0.698 175.678 176.300 0.128 0.000 1.221 152 M CA -0.933 54.437 55.300 0.116 0.000 0.873 152 M CB 2.289 34.970 32.600 0.134 0.000 1.727 152 M HN 0.304 nan 8.290 nan 0.000 0.459 153 S N 2.259 118.056 115.700 0.163 0.000 2.751 153 S HA 0.420 4.893 4.470 0.005 0.000 0.247 153 S C -0.475 174.216 174.600 0.152 0.000 1.103 153 S CA -0.674 57.621 58.200 0.159 0.000 1.090 153 S CB -0.373 62.969 63.200 0.237 0.000 0.928 153 S HN 0.597 nan 8.310 nan 0.000 0.502 154 L N -1.544 119.788 121.223 0.182 0.000 2.313 154 L HA 1.110 5.452 4.340 0.005 0.000 0.268 154 L C 0.076 177.108 176.870 0.269 0.000 1.010 154 L CA -0.724 54.253 54.840 0.229 0.000 0.814 154 L CB 0.682 42.895 42.059 0.258 0.000 1.304 154 L HN 0.048 nan 8.230 nan 0.000 0.441 155 G N -1.493 107.516 108.800 0.348 0.000 2.694 155 G HA2 0.782 4.744 3.960 0.005 0.000 0.290 155 G HA3 0.782 4.744 3.960 0.005 0.000 0.290 155 G C -1.342 173.551 174.900 -0.011 0.000 1.386 155 G CA -0.534 44.744 45.100 0.297 0.000 0.872 155 G HN 1.000 nan 8.290 nan 0.000 0.475 156 G N -0.788 107.790 108.800 -0.369 0.000 2.742 156 G HA2 0.633 4.596 3.960 0.005 0.000 0.296 156 G HA3 0.633 4.596 3.960 0.005 0.000 0.296 156 G C -2.158 172.374 174.900 -0.614 0.000 1.436 156 G CA -0.891 43.514 45.100 -1.158 0.000 0.928 156 G HN 0.337 nan 8.290 nan 0.000 0.520 157 P HA 0.051 nan 4.420 nan 0.000 0.233 157 P C 0.587 177.854 177.300 -0.055 0.000 1.167 157 P CA 0.692 63.641 63.100 -0.252 0.000 0.770 157 P CB 0.511 32.046 31.700 -0.275 0.000 0.837 158 T N 1.244 115.722 114.554 -0.127 0.000 2.779 158 T HA 0.179 4.532 4.350 0.005 0.000 0.280 158 T C -0.633 173.796 174.700 -0.450 0.000 0.987 158 T CA -0.239 61.772 62.100 -0.149 0.000 0.966 158 T CB 0.705 69.547 68.868 -0.043 0.000 0.933 158 T HN -0.185 nan 8.240 nan 0.000 0.442 159 D N 2.939 122.904 120.400 -0.726 0.000 2.435 159 D HA 0.112 4.754 4.640 0.005 0.000 0.230 159 D C -0.144 176.007 176.300 -0.248 0.000 1.215 159 D CA 0.113 53.581 54.000 -0.886 0.000 0.947 159 D CB 0.307 40.716 40.800 -0.652 0.000 1.048 159 D HN 0.359 nan 8.370 nan 0.000 0.512 160 S N 3.454 119.107 115.700 -0.079 0.000 2.422 160 S HA 0.117 4.589 4.470 0.005 0.000 0.298 160 S C 1.304 175.946 174.600 0.070 0.000 1.118 160 S CA -0.615 57.601 58.200 0.027 0.000 1.083 160 S CB 0.881 64.125 63.200 0.074 0.000 0.971 160 S HN 0.291 nan 8.310 nan 0.000 0.478 161 E N 3.481 123.707 120.200 0.043 0.000 2.070 161 E HA -0.225 4.127 4.350 0.005 0.000 0.197 161 E C 1.667 178.284 176.600 0.028 0.000 1.004 161 E CA 1.579 58.008 56.400 0.049 0.000 0.805 161 E CB -0.219 29.492 29.700 0.019 0.000 0.744 161 E HN 0.966 nan 8.360 nan 0.000 0.451 162 E N 0.294 120.499 120.200 0.009 0.000 2.160 162 E HA -0.194 4.159 4.350 0.005 0.000 0.195 162 E C 2.127 178.727 176.600 -0.001 0.000 0.991 162 E CA 0.836 57.229 56.400 -0.011 0.000 0.810 162 E CB -0.009 29.677 29.700 -0.023 0.000 0.742 162 E HN 0.138 nan 8.360 nan 0.000 0.466 163 L N -0.478 120.766 121.223 0.034 0.000 2.202 163 L HA 0.004 4.347 4.340 0.005 0.000 0.205 163 L C 2.210 179.157 176.870 0.127 0.000 1.083 163 L CA 1.527 56.407 54.840 0.068 0.000 0.790 163 L CB -0.463 41.623 42.059 0.044 0.000 0.942 163 L HN 0.172 nan 8.230 nan 0.000 0.452 164 H N -0.884 118.137 119.070 -0.082 0.000 2.387 164 H HA -0.176 4.383 4.556 0.005 0.000 0.299 164 H C 1.356 176.535 175.328 -0.249 0.000 1.099 164 H CA 1.346 57.119 56.048 -0.457 0.000 1.315 164 H CB 0.396 29.797 29.762 -0.602 0.000 1.380 164 H HN 0.421 nan 8.280 nan 0.000 0.513 165 D N 0.224 120.575 120.400 -0.082 0.000 2.084 165 D HA -0.107 4.536 4.640 0.005 0.000 0.196 165 D C 2.320 178.611 176.300 -0.016 0.000 0.985 165 D CA 1.161 55.104 54.000 -0.095 0.000 0.826 165 D CB -0.586 40.169 40.800 -0.075 0.000 0.978 165 D HN 0.469 nan 8.370 nan 0.000 0.456 166 A N 0.694 123.521 122.820 0.011 0.000 1.927 166 A HA -0.217 4.106 4.320 0.005 0.000 0.220 166 A C 2.558 180.227 177.584 0.142 0.000 1.185 166 A CA 1.738 53.823 52.037 0.080 0.000 0.639 166 A CB -0.893 18.146 19.000 0.065 0.000 0.820 166 A HN 0.182 nan 8.150 nan 0.000 0.451 167 V N -0.301 119.669 119.914 0.093 0.000 2.307 167 V HA -0.265 3.858 4.120 0.005 0.000 0.245 167 V C 2.465 178.589 176.094 0.050 0.000 1.045 167 V CA 2.424 64.784 62.300 0.100 0.000 1.024 167 V CB -0.617 31.292 31.823 0.144 0.000 0.651 167 V HN 0.584 nan 8.190 nan 0.000 0.449 168 K N -0.956 119.431 120.400 -0.022 0.000 2.057 168 K HA -0.211 4.112 4.320 0.005 0.000 0.207 168 K C 2.179 178.793 176.600 0.024 0.000 1.049 168 K CA 1.882 58.139 56.287 -0.049 0.000 0.931 168 K CB -0.403 32.011 32.500 -0.144 0.000 0.714 168 K HN 0.537 nan 8.250 nan 0.000 0.440 169 Y N 1.500 121.764 120.300 -0.059 0.000 2.165 169 Y HA -0.282 4.270 4.550 0.004 0.000 0.286 169 Y C 2.182 178.071 175.900 -0.019 0.000 1.155 169 Y CA 1.471 59.549 58.100 -0.036 0.000 1.164 169 Y CB -0.373 38.071 38.460 -0.027 0.000 0.978 169 Y HN 0.053 nan 8.280 nan 0.000 0.513 170 A N -0.773 122.068 122.820 0.036 0.000 1.877 170 A HA -0.148 4.174 4.320 0.005 0.000 0.216 170 A C 2.378 179.904 177.584 -0.097 0.000 1.186 170 A CA 1.978 53.984 52.037 -0.053 0.000 0.620 170 A CB -1.345 17.690 19.000 0.058 0.000 0.822 170 A HN 0.329 nan 8.150 nan 0.000 0.443 171 V N 0.881 120.767 119.914 -0.047 0.000 2.427 171 V HA -0.201 3.922 4.120 0.005 0.000 0.248 171 V C 2.983 179.032 176.094 -0.075 0.000 1.051 171 V CA 2.342 64.615 62.300 -0.046 0.000 1.048 171 V CB -0.503 31.304 31.823 -0.026 0.000 0.666 171 V HN 0.834 nan 8.190 nan 0.000 0.456 172 S N -0.211 115.430 115.700 -0.098 0.000 2.453 172 S HA -0.095 4.377 4.470 0.005 0.000 0.231 172 S C 1.447 175.962 174.600 -0.142 0.000 1.005 172 S CA 1.030 59.168 58.200 -0.103 0.000 0.949 172 S CB -0.446 62.704 63.200 -0.084 0.000 0.774 172 S HN 0.652 nan 8.310 nan 0.000 0.510 173 N N 2.284 120.853 118.700 -0.218 0.000 2.313 173 N HA 0.131 4.874 4.740 0.005 0.000 0.207 173 N C -0.563 174.865 175.510 -0.137 0.000 1.141 173 N CA 0.133 53.052 53.050 -0.219 0.000 0.830 173 N CB -0.078 38.189 38.487 -0.367 0.000 1.008 173 N HN 0.371 nan 8.380 nan 0.000 0.481 174 N N -0.272 118.371 118.700 -0.096 0.000 2.862 174 N HA -0.127 4.616 4.740 0.005 0.000 0.248 174 N C -1.050 174.439 175.510 -0.036 0.000 1.116 174 N CA 0.334 53.350 53.050 -0.057 0.000 0.727 174 N CB -1.520 36.936 38.487 -0.052 0.000 1.083 174 N HN -0.025 nan 8.380 nan 0.000 0.555 175 V N 0.701 120.594 119.914 -0.036 0.000 2.370 175 V HA 0.323 4.445 4.120 0.005 0.000 0.283 175 V C 0.720 176.824 176.094 0.017 0.000 1.023 175 V CA -0.624 61.673 62.300 -0.005 0.000 0.857 175 V CB 1.946 33.769 31.823 -0.001 0.000 0.985 175 V HN 0.186 nan 8.190 nan 0.000 0.443 176 S N 3.837 119.557 115.700 0.034 0.000 2.516 176 S HA 0.278 4.751 4.470 0.005 0.000 0.282 176 S C -0.022 174.615 174.600 0.063 0.000 1.286 176 S CA -0.303 57.930 58.200 0.055 0.000 1.066 176 S CB 0.848 64.090 63.200 0.070 0.000 0.884 176 S HN 0.506 nan 8.310 nan 0.000 0.491 177 V N 5.331 125.288 119.914 0.072 0.000 2.313 177 V HA 0.297 4.419 4.120 0.005 0.000 0.278 177 V C -0.174 175.977 176.094 0.095 0.000 1.017 177 V CA -0.624 61.728 62.300 0.086 0.000 0.823 177 V CB 1.178 33.061 31.823 0.100 0.000 1.010 177 V HN 0.634 nan 8.190 nan 0.000 0.443 178 V N 4.551 124.519 119.914 0.091 0.000 2.370 178 V HA 0.448 4.571 4.120 0.005 0.000 0.279 178 V C -0.038 176.112 176.094 0.093 0.000 1.029 178 V CA -0.331 62.023 62.300 0.089 0.000 0.870 178 V CB 1.509 33.378 31.823 0.077 0.000 0.984 178 V HN 0.976 nan 8.190 nan 0.000 0.451 179 C N 5.075 124.430 119.300 0.092 0.000 2.547 179 C HA 0.856 5.319 4.460 0.005 0.000 0.313 179 C C 0.623 175.656 174.990 0.072 0.000 1.191 179 C CA -0.532 58.541 59.018 0.093 0.000 1.474 179 C CB 0.835 28.639 27.740 0.108 0.000 2.081 179 C HN 1.076 nan 8.230 nan 0.000 0.476 180 A N 3.869 126.732 122.820 0.071 0.000 2.425 180 A HA 0.580 4.902 4.320 0.005 0.000 0.249 180 A C 0.578 178.176 177.584 0.024 0.000 1.084 180 A CA 0.405 52.470 52.037 0.046 0.000 0.781 180 A CB 0.167 19.195 19.000 0.047 0.000 1.019 180 A HN 1.962 nan 8.150 nan 0.000 0.490 181 A N 2.471 125.293 122.820 0.002 0.000 2.492 181 A HA 0.501 4.824 4.320 0.005 0.000 0.254 181 A C 1.082 178.643 177.584 -0.039 0.000 1.091 181 A CA 0.229 52.254 52.037 -0.019 0.000 0.768 181 A CB -0.525 18.459 19.000 -0.027 0.000 1.028 181 A HN 1.990 nan 8.150 nan 0.000 0.498 182 G N 3.311 112.095 108.800 -0.026 0.000 2.138 182 G HA2 0.127 4.090 3.960 0.005 0.000 0.244 182 G HA3 0.127 4.090 3.960 0.005 0.000 0.244 182 G C 0.521 175.376 174.900 -0.074 0.000 1.166 182 G CA 0.328 45.416 45.100 -0.021 0.000 0.902 182 G HN 1.128 nan 8.290 nan 0.000 0.460 193 E N -0.523 119.592 120.200 -0.142 0.000 4.976 193 E HA -0.237 4.116 4.350 0.005 0.000 0.222 193 E C -0.369 175.846 176.600 -0.642 0.000 0.944 193 E CA 2.101 58.286 56.400 -0.358 0.000 1.778 193 E CB -1.000 28.503 29.700 -0.328 0.000 1.790 193 E HN 0.432 nan 8.360 nan 0.000 0.404 194 F N -1.446 118.423 119.950 -0.135 0.000 2.805 194 F HA 0.548 5.078 4.527 0.004 0.000 0.317 194 F C 1.347 177.047 175.800 -0.165 0.000 1.146 194 F CA 0.239 58.158 58.000 -0.136 0.000 1.265 194 F CB 0.487 39.433 39.000 -0.090 0.000 0.992 194 F HN 0.157 nan 8.300 nan 0.000 0.511 195 A N -0.702 122.037 122.820 -0.135 0.000 1.930 195 A HA -0.051 4.272 4.320 0.005 0.000 0.217 195 A C 0.212 177.434 177.584 -0.602 0.000 1.175 195 A CA 1.321 53.121 52.037 -0.394 0.000 0.627 195 A CB -0.542 18.109 19.000 -0.583 0.000 0.815 195 A HN 0.328 nan 8.150 nan 0.000 0.443 196 Y N -1.667 118.530 120.300 -0.172 0.000 2.420 196 Y HA 0.423 4.977 4.550 0.006 0.000 0.334 196 Y C -1.618 174.327 175.900 0.075 0.000 1.094 196 Y CA -2.221 55.750 58.100 -0.214 0.000 1.126 196 Y CB 1.274 39.582 38.460 -0.254 0.000 1.217 196 Y HN 0.013 nan 8.280 nan 0.000 0.462 197 P HA 0.029 nan 4.420 nan 0.000 0.251 197 P C 0.900 178.195 177.300 -0.009 0.000 1.223 197 P CA 0.919 64.095 63.100 0.128 0.000 0.796 197 P CB 0.214 32.116 31.700 0.337 0.000 1.068 198 A N 1.362 124.171 122.820 -0.018 0.000 1.986 198 A HA -0.144 4.179 4.320 0.005 0.000 0.220 198 A C 2.380 179.887 177.584 -0.128 0.000 1.171 198 A CA 2.065 54.080 52.037 -0.037 0.000 0.640 198 A CB -1.475 17.512 19.000 -0.022 0.000 0.811 198 A HN 0.263 nan 8.150 nan 0.000 0.451 199 A N -1.713 120.898 122.820 -0.349 0.000 2.067 199 A HA 0.129 4.452 4.320 0.005 0.000 0.219 199 A C 0.608 178.106 177.584 -0.144 0.000 1.158 199 A CA 0.281 52.102 52.037 -0.361 0.000 0.661 199 A CB -0.482 18.084 19.000 -0.724 0.000 0.801 199 A HN 0.432 nan 8.150 nan 0.000 0.452 200 Y N 0.456 120.747 120.300 -0.015 0.000 2.526 200 Y HA 0.048 4.601 4.550 0.005 0.000 0.330 200 Y C 1.480 177.411 175.900 0.052 0.000 1.156 200 Y CA -0.241 57.881 58.100 0.037 0.000 1.419 200 Y CB 0.022 38.536 38.460 0.090 0.000 1.250 200 Y HN 0.430 nan 8.280 nan 0.000 0.540 201 N N 2.043 120.898 118.700 0.258 0.000 2.149 201 N HA -0.207 4.536 4.740 0.005 0.000 0.188 201 N C 1.463 177.008 175.510 0.058 0.000 1.019 201 N CA 1.688 54.810 53.050 0.120 0.000 0.857 201 N CB 0.139 38.685 38.487 0.099 0.000 0.997 201 N HN 0.693 nan 8.380 nan 0.000 0.426 202 E N -0.236 120.024 120.200 0.100 0.000 2.427 202 E HA -0.011 4.342 4.350 0.005 0.000 0.196 202 E C 0.206 176.821 176.600 0.026 0.000 1.028 202 E CA 0.097 56.510 56.400 0.021 0.000 0.864 202 E CB -0.333 29.376 29.700 0.015 0.000 0.813 202 E HN 0.140 nan 8.360 nan 0.000 0.514 203 V N 2.239 122.214 119.914 0.102 0.000 2.732 203 V HA 0.125 4.248 4.120 0.005 0.000 0.297 203 V C 0.704 176.830 176.094 0.053 0.000 1.060 203 V CA -0.504 61.856 62.300 0.100 0.000 1.038 203 V CB 1.173 33.096 31.823 0.166 0.000 1.003 203 V HN 0.091 nan 8.190 nan 0.000 0.481 204 I N 4.203 124.819 120.570 0.077 0.000 2.363 204 I HA 0.395 4.567 4.170 0.005 0.000 0.292 204 I C 0.594 176.771 176.117 0.099 0.000 1.075 204 I CA 0.372 61.745 61.300 0.121 0.000 1.333 204 I CB 0.725 38.829 38.000 0.173 0.000 1.415 204 I HN 0.687 nan 8.210 nan 0.000 0.502 205 A N 6.973 129.846 122.820 0.087 0.000 2.292 205 A HA 0.750 5.073 4.320 0.005 0.000 0.319 205 A C -0.506 177.110 177.584 0.053 0.000 1.206 205 A CA -0.479 51.593 52.037 0.059 0.000 0.835 205 A CB 0.978 19.998 19.000 0.033 0.000 1.164 205 A HN 0.458 nan 8.150 nan 0.000 0.505 206 V N 2.669 122.608 119.914 0.041 0.000 2.378 206 V HA 0.645 4.768 4.120 0.005 0.000 0.288 206 V C 0.879 176.980 176.094 0.011 0.000 1.016 206 V CA -0.134 62.184 62.300 0.029 0.000 0.840 206 V CB 1.084 32.930 31.823 0.038 0.000 0.994 206 V HN 1.121 nan 8.190 nan 0.000 0.431 207 G N 2.831 111.630 108.800 -0.002 0.000 2.537 207 G HA2 0.788 4.751 3.960 0.005 0.000 0.297 207 G HA3 0.788 4.751 3.960 0.005 0.000 0.297 207 G C -0.486 174.400 174.900 -0.023 0.000 1.310 207 G CA -0.163 44.924 45.100 -0.022 0.000 1.027 207 G HN 1.115 nan 8.290 nan 0.000 0.505 208 A N -1.284 121.509 122.820 -0.045 0.000 2.380 208 A HA 0.834 5.156 4.320 0.005 0.000 0.315 208 A C -0.326 177.215 177.584 -0.071 0.000 1.101 208 A CA -0.295 51.713 52.037 -0.047 0.000 0.771 208 A CB 1.761 20.729 19.000 -0.053 0.000 1.287 208 A HN 1.939 nan 8.150 nan 0.000 0.436 209 V N -0.840 119.042 119.914 -0.052 0.000 3.160 209 V HA 0.809 4.932 4.120 0.005 0.000 0.310 209 V C -0.596 175.404 176.094 -0.157 0.000 1.181 209 V CA -0.729 61.519 62.300 -0.086 0.000 1.047 209 V CB 1.695 33.506 31.823 -0.020 0.000 1.068 209 V HN 1.003 nan 8.190 nan 0.000 0.441 210 D N 0.074 120.371 120.400 -0.172 0.000 2.478 210 D HA 0.313 4.956 4.640 0.005 0.000 0.269 210 D C 0.482 176.625 176.300 -0.261 0.000 1.232 210 D CA -0.541 53.289 54.000 -0.282 0.000 1.059 210 D CB 0.204 40.911 40.800 -0.155 0.000 1.104 210 D HN 0.348 nan 8.370 nan 0.000 0.566 211 F N -0.802 119.134 119.950 -0.023 0.000 2.604 211 F HA 0.046 4.577 4.527 0.006 0.000 0.298 211 F C 1.493 177.245 175.800 -0.080 0.000 1.131 211 F CA 0.448 58.419 58.000 -0.048 0.000 1.457 211 F CB -0.297 38.691 39.000 -0.020 0.000 1.095 211 F HN 0.219 nan 8.300 nan 0.000 0.574 212 D N 0.196 120.639 120.400 0.072 0.000 2.328 212 D HA 0.124 4.766 4.640 0.005 0.000 0.221 212 D C 0.918 177.202 176.300 -0.028 0.000 1.072 212 D CA 0.276 54.287 54.000 0.019 0.000 0.850 212 D CB -0.046 40.772 40.800 0.031 0.000 0.922 212 D HN 0.194 nan 8.370 nan 0.000 0.516 213 L N 0.544 121.718 121.223 -0.082 0.000 3.660 213 L HA -0.296 4.046 4.340 0.005 0.000 0.440 213 L C -0.001 176.933 176.870 0.108 0.000 1.262 213 L CA 0.723 55.507 54.840 -0.094 0.000 0.837 213 L CB -1.617 40.311 42.059 -0.218 0.000 1.689 213 L HN 0.067 nan 8.230 nan 0.000 0.890 214 R N -0.107 120.433 120.500 0.066 0.000 2.664 214 R HA 0.784 5.127 4.340 0.005 0.000 0.286 214 R C 0.211 176.468 176.300 -0.072 0.000 0.967 214 R CA -1.114 55.058 56.100 0.120 0.000 0.933 214 R CB 1.595 31.953 30.300 0.098 0.000 1.146 214 R HN 0.060 nan 8.270 nan 0.000 0.468 225 I N -1.245 119.335 120.570 0.017 0.000 2.707 225 I HA 0.506 4.679 4.170 0.005 0.000 0.309 225 I C 0.092 176.246 176.117 0.063 0.000 1.001 225 I CA -0.244 61.075 61.300 0.031 0.000 1.129 225 I CB 1.588 39.597 38.000 0.015 0.000 1.308 225 I HN 0.230 nan 8.210 nan 0.000 0.466 226 D N 3.175 123.628 120.400 0.089 0.000 2.324 226 D HA 0.344 4.987 4.640 0.005 0.000 0.212 226 D C 0.367 176.713 176.300 0.076 0.000 0.984 226 D CA 1.058 55.138 54.000 0.133 0.000 0.885 226 D CB 1.816 42.768 40.800 0.253 0.000 0.996 226 D HN 0.528 nan 8.370 nan 0.000 0.505 227 I N 0.681 121.281 120.570 0.048 0.000 2.828 227 I HA 0.109 4.281 4.170 0.005 0.000 0.295 227 I C -1.743 174.374 176.117 -0.001 0.000 1.459 227 I CA -0.866 60.440 61.300 0.010 0.000 1.015 227 I CB 2.362 40.351 38.000 -0.019 0.000 1.345 227 I HN -0.285 nan 8.210 nan 0.000 0.449 228 V N 3.415 123.324 119.914 -0.008 0.000 2.667 228 V HA 1.050 5.173 4.120 0.005 0.000 0.308 228 V C -0.230 175.800 176.094 -0.105 0.000 1.048 228 V CA -0.141 62.157 62.300 -0.003 0.000 0.928 228 V CB 1.092 32.956 31.823 0.068 0.000 1.004 228 V HN 0.914 nan 8.190 nan 0.000 0.444 229 A N 3.950 126.715 122.820 -0.092 0.000 2.524 229 A HA 1.046 5.369 4.320 0.005 0.000 0.286 229 A C -3.151 174.387 177.584 -0.078 0.000 1.203 229 A CA -2.038 49.865 52.037 -0.223 0.000 0.736 229 A CB 1.698 20.580 19.000 -0.197 0.000 1.322 229 A HN 0.706 nan 8.150 nan 0.000 0.424 230 P HA 0.373 nan 4.420 nan 0.000 0.275 230 P C 0.431 177.611 177.300 -0.200 0.000 1.227 230 P CA 0.518 63.472 63.100 -0.242 0.000 0.781 230 P CB 1.027 32.532 31.700 -0.324 0.000 0.906 231 G N 1.200 109.887 108.800 -0.189 0.000 3.738 231 G HA2 0.198 4.161 3.960 0.005 0.000 0.241 231 G HA3 0.198 4.161 3.960 0.005 0.000 0.241 231 G C -0.569 174.270 174.900 -0.102 0.000 1.068 231 G CA 0.067 45.124 45.100 -0.071 0.000 0.899 231 G HN 0.390 nan 8.290 nan 0.000 0.519 232 V N 1.193 120.958 119.914 -0.248 0.000 2.370 232 V HA 0.671 4.794 4.120 0.005 0.000 0.279 232 V C 1.108 177.137 176.094 -0.109 0.000 1.029 232 V CA 0.163 62.364 62.300 -0.166 0.000 0.870 232 V CB 0.760 32.483 31.823 -0.165 0.000 0.984 232 V HN 0.821 nan 8.190 nan 0.000 0.451 233 G N 5.287 114.115 108.800 0.046 0.000 2.351 233 G HA2 -0.176 3.786 3.960 0.005 0.000 0.297 233 G HA3 -0.176 3.786 3.960 0.005 0.000 0.297 233 G C -0.299 174.769 174.900 0.280 0.000 1.054 233 G CA -0.433 44.765 45.100 0.164 0.000 1.123 233 G HN 0.471 nan 8.290 nan 0.000 0.512 234 I N 0.533 121.254 120.570 0.253 0.000 2.297 234 I HA 0.279 4.452 4.170 0.005 0.000 0.291 234 I C 0.863 177.187 176.117 0.344 0.000 1.033 234 I CA -0.844 60.664 61.300 0.346 0.000 1.253 234 I CB 1.062 39.287 38.000 0.374 0.000 1.396 234 I HN 0.149 nan 8.210 nan 0.000 0.476 235 K N 3.860 124.414 120.400 0.256 0.000 2.276 235 K HA 0.481 4.804 4.320 0.005 0.000 0.283 235 K C 0.049 176.679 176.600 0.051 0.000 1.044 235 K CA 0.054 56.451 56.287 0.182 0.000 0.944 235 K CB 1.105 33.671 32.500 0.110 0.000 1.012 235 K HN 0.618 nan 8.250 nan 0.000 0.472 236 S N 0.407 116.103 115.700 -0.006 0.000 2.727 236 S HA 0.339 4.812 4.470 0.005 0.000 0.278 236 S C -1.144 173.511 174.600 0.092 0.000 1.186 236 S CA -0.866 57.207 58.200 -0.212 0.000 0.836 236 S CB 1.048 63.640 63.200 -1.014 0.000 1.186 236 S HN 0.672 nan 8.310 nan 0.000 0.499 237 T N 0.397 114.937 114.554 -0.025 0.000 2.860 237 T HA 0.578 4.931 4.350 0.005 0.000 0.299 237 T C -0.867 173.896 174.700 0.105 0.000 1.045 237 T CA 0.094 62.125 62.100 -0.114 0.000 1.071 237 T CB 0.538 69.088 68.868 -0.529 0.000 0.985 237 T HN 0.520 nan 8.240 nan 0.000 0.537 238 Y N -0.469 119.780 120.300 -0.085 0.000 2.705 238 Y HA 0.503 5.056 4.550 0.005 0.000 0.332 238 Y C -0.446 175.492 175.900 0.064 0.000 1.221 238 Y CA -1.779 56.348 58.100 0.044 0.000 1.059 238 Y CB 0.993 39.516 38.460 0.106 0.000 1.298 238 Y HN 0.771 nan 8.280 nan 0.000 0.459 239 L N 2.185 123.185 121.223 -0.371 0.000 2.477 239 L HA -0.017 4.325 4.340 0.005 0.000 0.289 239 L C 0.213 177.046 176.870 -0.062 0.000 1.279 239 L CA 0.899 55.611 54.840 -0.212 0.000 0.825 239 L CB 0.026 41.905 42.059 -0.301 0.000 1.085 239 L HN 0.716 nan 8.230 nan 0.000 0.548 240 D N 0.294 120.644 120.400 -0.084 0.000 2.702 240 D HA -0.211 4.431 4.640 0.005 0.000 0.233 240 D C 0.458 176.661 176.300 -0.161 0.000 1.164 240 D CA 1.004 54.949 54.000 -0.092 0.000 0.638 240 D CB -1.126 39.648 40.800 -0.043 0.000 1.041 240 D HN 0.753 nan 8.370 nan 0.000 0.422 241 S N -2.562 112.964 115.700 -0.290 0.000 3.521 241 S HA -0.173 4.300 4.470 0.005 0.000 0.328 241 S C 0.995 175.261 174.600 -0.556 0.000 1.165 241 S CA 0.971 58.739 58.200 -0.719 0.000 0.941 241 S CB -1.256 61.637 63.200 -0.513 0.000 0.951 241 S HN 0.888 nan 8.310 nan 0.000 0.539 242 G N -0.827 107.818 108.800 -0.258 0.000 2.857 242 G HA2 0.739 4.701 3.960 0.005 0.000 0.217 242 G HA3 0.739 4.701 3.960 0.005 0.000 0.217 242 G C -0.923 173.645 174.900 -0.553 0.000 1.357 242 G CA -0.764 44.186 45.100 -0.250 0.000 1.033 242 G HN 0.312 nan 8.290 nan 0.000 0.571 243 Y N -1.448 119.015 120.300 0.272 0.000 2.544 243 Y HA 0.662 5.214 4.550 0.004 0.000 0.342 243 Y C 0.240 176.230 175.900 0.150 0.000 1.062 243 Y CA -0.738 57.494 58.100 0.219 0.000 1.023 243 Y CB 2.245 40.788 38.460 0.137 0.000 1.308 243 Y HN 0.760 nan 8.280 nan 0.000 0.457 244 A N 1.338 124.310 122.820 0.255 0.000 2.469 244 A HA 0.732 5.055 4.320 0.005 0.000 0.299 244 A C -1.423 176.263 177.584 0.170 0.000 1.098 244 A CA -0.862 51.184 52.037 0.014 0.000 0.737 244 A CB 1.927 20.580 19.000 -0.578 0.000 1.312 244 A HN 0.736 nan 8.150 nan 0.000 0.414 245 E N 1.387 121.636 120.200 0.082 0.000 2.145 245 E HA 0.626 4.979 4.350 0.005 0.000 0.270 245 E C -1.596 175.030 176.600 0.043 0.000 0.906 245 E CA -0.356 56.126 56.400 0.137 0.000 0.761 245 E CB 0.786 30.556 29.700 0.116 0.000 1.116 245 E HN 0.583 nan 8.360 nan 0.000 0.408 246 L N 2.553 123.796 121.223 0.032 0.000 2.370 246 L HA 0.531 4.873 4.340 0.005 0.000 0.266 246 L C -0.525 176.370 176.870 0.042 0.000 1.002 246 L CA -1.010 53.805 54.840 -0.041 0.000 0.818 246 L CB 2.313 44.173 42.059 -0.332 0.000 1.325 246 L HN 0.442 nan 8.230 nan 0.000 0.418 247 S N 0.568 116.306 115.700 0.062 0.000 2.502 247 S HA 0.938 5.411 4.470 0.005 0.000 0.304 247 S C -0.014 174.620 174.600 0.056 0.000 1.097 247 S CA -0.463 57.763 58.200 0.044 0.000 1.045 247 S CB 2.009 65.222 63.200 0.023 0.000 1.019 247 S HN 1.012 nan 8.310 nan 0.000 0.481 248 G N 1.090 109.905 108.800 0.025 0.000 2.359 248 G HA2 0.195 4.158 3.960 0.005 0.000 0.293 248 G HA3 0.195 4.158 3.960 0.005 0.000 0.293 248 G C 0.252 175.150 174.900 -0.003 0.000 1.300 248 G CA -0.201 44.907 45.100 0.014 0.000 0.888 248 G HN 0.443 nan 8.290 nan 0.000 0.541 249 T N 0.744 115.283 114.554 -0.024 0.000 2.867 249 T HA 0.116 4.469 4.350 0.005 0.000 0.268 249 T C 2.601 177.305 174.700 0.006 0.000 1.057 249 T CA 2.400 64.485 62.100 -0.025 0.000 1.136 249 T CB -0.254 68.583 68.868 -0.052 0.000 0.874 249 T HN 1.347 nan 8.240 nan 0.000 0.466 250 A N 0.921 123.744 122.820 0.005 0.000 2.121 250 A HA 0.126 4.449 4.320 0.005 0.000 0.218 250 A C 1.973 179.608 177.584 0.085 0.000 1.154 250 A CA 0.946 53.002 52.037 0.032 0.000 0.679 250 A CB -0.543 18.435 19.000 -0.037 0.000 0.795 250 A HN 0.353 nan 8.150 nan 0.000 0.458 251 M N -0.959 118.687 119.600 0.077 0.000 2.561 251 M HA 0.274 4.757 4.480 0.005 0.000 0.238 251 M C 1.937 178.366 176.300 0.216 0.000 1.131 251 M CA 0.796 56.178 55.300 0.136 0.000 1.046 251 M CB -0.119 32.562 32.600 0.135 0.000 1.532 251 M HN 0.400 nan 8.290 nan 0.000 0.497 252 A N -0.556 122.360 122.820 0.161 0.000 1.943 252 A HA 0.333 4.656 4.320 0.005 0.000 0.213 252 A C 2.318 180.021 177.584 0.198 0.000 1.181 252 A CA 1.089 53.243 52.037 0.196 0.000 0.653 252 A CB -0.787 18.246 19.000 0.055 0.000 0.833 252 A HN 0.380 nan 8.150 nan 0.000 0.451 253 A N 0.932 123.822 122.820 0.116 0.000 1.892 253 A HA -0.114 4.209 4.320 0.005 0.000 0.218 253 A C 0.135 177.760 177.584 0.069 0.000 1.188 253 A CA 2.163 54.251 52.037 0.086 0.000 0.631 253 A CB -1.812 17.232 19.000 0.074 0.000 0.822 253 A HN 0.440 nan 8.150 nan 0.000 0.447 254 P HA -0.124 nan 4.420 nan 0.000 0.219 254 P C 0.614 177.871 177.300 -0.073 0.000 1.146 254 P CA 1.537 64.605 63.100 -0.053 0.000 0.808 254 P CB -0.223 31.398 31.700 -0.132 0.000 0.779 255 H N -1.491 117.589 119.070 0.018 0.000 2.389 255 H HA -0.068 4.491 4.556 0.005 0.000 0.299 255 H C 1.808 177.134 175.328 -0.002 0.000 1.081 255 H CA 1.115 57.170 56.048 0.013 0.000 1.345 255 H CB -0.957 28.806 29.762 0.001 0.000 1.393 255 H HN -0.081 nan 8.280 nan 0.000 0.520 256 V N 0.640 120.622 119.914 0.114 0.000 2.379 256 V HA -0.217 3.906 4.120 0.005 0.000 0.245 256 V C 2.597 178.722 176.094 0.051 0.000 1.044 256 V CA 1.448 63.781 62.300 0.055 0.000 1.036 256 V CB -1.000 30.848 31.823 0.041 0.000 0.664 256 V HN 0.574 nan 8.190 nan 0.000 0.453 257 A N 0.876 123.724 122.820 0.047 0.000 1.892 257 A HA -0.169 4.154 4.320 0.005 0.000 0.218 257 A C 2.437 180.042 177.584 0.036 0.000 1.188 257 A CA 2.235 54.295 52.037 0.038 0.000 0.631 257 A CB -1.366 17.649 19.000 0.025 0.000 0.822 257 A HN 0.529 nan 8.150 nan 0.000 0.447 258 G N -0.657 108.163 108.800 0.033 0.000 2.446 258 G HA2 -0.021 3.942 3.960 0.005 0.000 0.217 258 G HA3 -0.021 3.942 3.960 0.005 0.000 0.217 258 G C 1.764 176.706 174.900 0.069 0.000 1.168 258 G CA 1.560 46.688 45.100 0.047 0.000 0.771 258 G HN 0.892 nan 8.290 nan 0.000 0.551 259 A N 0.453 123.315 122.820 0.068 0.000 1.978 259 A HA 0.050 4.373 4.320 0.005 0.000 0.220 259 A C 2.434 180.049 177.584 0.052 0.000 1.170 259 A CA 1.373 53.446 52.037 0.061 0.000 0.636 259 A CB -0.362 18.656 19.000 0.031 0.000 0.810 259 A HN 0.379 nan 8.150 nan 0.000 0.448 260 L N -0.994 120.256 121.223 0.046 0.000 2.093 260 L HA -0.151 4.191 4.340 0.005 0.000 0.208 260 L C 3.100 179.998 176.870 0.046 0.000 1.085 260 L CA 0.837 55.703 54.840 0.042 0.000 0.755 260 L CB -0.605 41.481 42.059 0.044 0.000 0.904 260 L HN 0.429 nan 8.230 nan 0.000 0.435 261 A N 0.723 123.573 122.820 0.050 0.000 1.884 261 A HA -0.240 4.083 4.320 0.005 0.000 0.219 261 A C 2.241 179.861 177.584 0.060 0.000 1.197 261 A CA 1.932 53.999 52.037 0.050 0.000 0.637 261 A CB -0.939 18.089 19.000 0.046 0.000 0.827 261 A HN 0.370 nan 8.150 nan 0.000 0.450 262 L N -0.484 120.786 121.223 0.079 0.000 2.012 262 L HA -0.216 4.126 4.340 0.005 0.000 0.210 262 L C 2.584 179.499 176.870 0.075 0.000 1.073 262 L CA 1.238 56.136 54.840 0.097 0.000 0.748 262 L CB -0.792 41.346 42.059 0.133 0.000 0.891 262 L HN 0.363 nan 8.230 nan 0.000 0.431 263 I N 0.170 120.776 120.570 0.060 0.000 2.179 263 I HA -0.290 3.882 4.170 0.005 0.000 0.242 263 I C 2.633 178.780 176.117 0.050 0.000 1.088 263 I CA 1.763 63.092 61.300 0.050 0.000 1.357 263 I CB -0.644 37.375 38.000 0.031 0.000 1.051 263 I HN 0.249 nan 8.210 nan 0.000 0.409 264 I N 0.954 121.549 120.570 0.043 0.000 2.163 264 I HA -0.341 3.832 4.170 0.005 0.000 0.243 264 I C 2.296 178.442 176.117 0.048 0.000 1.085 264 I CA 1.501 62.822 61.300 0.036 0.000 1.347 264 I CB -0.617 37.402 38.000 0.031 0.000 1.044 264 I HN 0.286 nan 8.210 nan 0.000 0.408 265 N N 1.142 119.874 118.700 0.053 0.000 2.043 265 N HA -0.187 4.556 4.740 0.005 0.000 0.193 265 N C 1.820 177.371 175.510 0.070 0.000 1.037 265 N CA 1.706 54.791 53.050 0.057 0.000 0.851 265 N CB -0.594 37.927 38.487 0.056 0.000 1.027 265 N HN 0.384 nan 8.380 nan 0.000 0.422 266 L N -1.645 119.624 121.223 0.077 0.000 2.109 266 L HA 0.269 4.611 4.340 0.005 0.000 0.207 266 L C 2.105 179.047 176.870 0.120 0.000 1.086 266 L CA 1.695 56.587 54.840 0.085 0.000 0.760 266 L CB -0.967 41.138 42.059 0.077 0.000 0.910 266 L HN -0.013 nan 8.230 nan 0.000 0.437 267 A N 0.222 123.126 122.820 0.140 0.000 1.898 267 A HA -0.142 4.180 4.320 0.005 0.000 0.216 267 A C 2.257 180.015 177.584 0.290 0.000 1.181 267 A CA 1.675 53.859 52.037 0.244 0.000 0.620 267 A CB -0.602 18.483 19.000 0.142 0.000 0.819 267 A HN 0.598 nan 8.150 nan 0.000 0.442 268 E N -0.575 119.713 120.200 0.146 0.000 2.150 268 E HA -0.189 4.164 4.350 0.005 0.000 0.193 268 E C 1.631 178.312 176.600 0.135 0.000 0.985 268 E CA 1.005 57.481 56.400 0.127 0.000 0.814 268 E CB -0.160 29.576 29.700 0.061 0.000 0.752 268 E HN 0.656 nan 8.360 nan 0.000 0.466 269 D N 0.845 121.311 120.400 0.109 0.000 2.117 269 D HA -0.121 4.522 4.640 0.005 0.000 0.197 269 D C 1.886 178.236 176.300 0.082 0.000 0.987 269 D CA 1.501 55.550 54.000 0.083 0.000 0.829 269 D CB -0.016 40.822 40.800 0.063 0.000 0.961 269 D HN 0.110 nan 8.370 nan 0.000 0.460 270 A N -0.638 122.243 122.820 0.101 0.000 1.873 270 A HA -0.054 4.269 4.320 0.005 0.000 0.215 270 A C 2.120 179.675 177.584 -0.048 0.000 1.186 270 A CA 0.953 52.997 52.037 0.012 0.000 0.616 270 A CB -1.111 17.871 19.000 -0.029 0.000 0.823 270 A HN 0.305 nan 8.150 nan 0.000 0.442 271 F N -0.593 119.366 119.950 0.014 0.000 2.502 271 F HA 0.049 4.579 4.527 0.004 0.000 0.298 271 F C 0.750 176.557 175.800 0.012 0.000 1.111 271 F CA 1.045 59.053 58.000 0.013 0.000 1.445 271 F CB 0.162 39.171 39.000 0.013 0.000 1.081 271 F HN 0.031 nan 8.300 nan 0.000 0.558 272 K N 1.310 121.810 120.400 0.166 0.000 3.148 272 K HA -0.238 4.085 4.320 0.005 0.000 0.267 272 K C -0.213 176.446 176.600 0.099 0.000 0.996 272 K CA 0.548 56.894 56.287 0.099 0.000 0.737 272 K CB -1.270 31.264 32.500 0.056 0.000 1.308 272 K HN 0.459 nan 8.250 nan 0.000 0.470 273 R N -0.767 119.801 120.500 0.114 0.000 2.687 273 R HA 0.184 4.526 4.340 0.005 0.000 0.265 273 R C -1.003 175.326 176.300 0.048 0.000 1.048 273 R CA -0.460 55.689 56.100 0.082 0.000 0.884 273 R CB 1.364 31.735 30.300 0.118 0.000 1.258 273 R HN 0.051 nan 8.270 nan 0.000 0.469 274 S N 2.594 118.303 115.700 0.015 0.000 2.576 274 S HA 0.448 4.921 4.470 0.005 0.000 0.276 274 S C -0.210 174.361 174.600 -0.048 0.000 1.339 274 S CA -0.272 57.921 58.200 -0.011 0.000 1.039 274 S CB 0.480 63.671 63.200 -0.014 0.000 0.902 274 S HN 0.282 nan 8.310 nan 0.000 0.516 275 L N 2.103 123.282 121.223 -0.073 0.000 2.354 275 L HA 0.509 4.851 4.340 0.005 0.000 0.269 275 L C 0.523 177.344 176.870 -0.082 0.000 1.005 275 L CA -0.786 53.978 54.840 -0.125 0.000 0.819 275 L CB 2.067 43.998 42.059 -0.213 0.000 1.311 275 L HN 0.709 nan 8.230 nan 0.000 0.423 276 S N -0.336 115.317 115.700 -0.079 0.000 2.634 276 S HA 0.114 4.587 4.470 0.005 0.000 0.261 276 S C 0.875 175.456 174.600 -0.032 0.000 1.271 276 S CA -0.417 57.753 58.200 -0.050 0.000 0.985 276 S CB 1.397 64.570 63.200 -0.044 0.000 0.968 276 S HN 0.747 nan 8.310 nan 0.000 0.568 277 E N 0.928 121.116 120.200 -0.019 0.000 2.070 277 E HA -0.174 4.179 4.350 0.005 0.000 0.197 277 E C 1.855 178.478 176.600 0.039 0.000 1.004 277 E CA 2.146 58.549 56.400 0.005 0.000 0.805 277 E CB -1.075 28.619 29.700 -0.010 0.000 0.744 277 E HN 0.812 nan 8.360 nan 0.000 0.451 278 T N 1.131 115.698 114.554 0.021 0.000 2.665 278 T HA -0.179 4.174 4.350 0.005 0.000 0.268 278 T C 1.780 176.524 174.700 0.074 0.000 1.035 278 T CA 1.832 63.965 62.100 0.055 0.000 1.151 278 T CB -0.242 68.638 68.868 0.019 0.000 0.862 278 T HN 0.314 nan 8.240 nan 0.000 0.438 279 E N 0.109 120.305 120.200 -0.006 0.000 2.106 279 E HA -0.065 4.288 4.350 0.005 0.000 0.192 279 E C 2.171 178.732 176.600 -0.066 0.000 0.984 279 E CA 0.647 57.004 56.400 -0.073 0.000 0.806 279 E CB -0.075 29.519 29.700 -0.176 0.000 0.750 279 E HN 0.299 nan 8.360 nan 0.000 0.458 280 I N 0.378 120.933 120.570 -0.025 0.000 2.252 280 I HA -0.252 3.921 4.170 0.005 0.000 0.245 280 I C 2.244 178.386 176.117 0.042 0.000 1.102 280 I CA 1.315 62.613 61.300 -0.003 0.000 1.385 280 I CB -1.011 36.998 38.000 0.014 0.000 1.064 280 I HN 0.204 nan 8.210 nan 0.000 0.414 281 Y N 2.104 122.391 120.300 -0.022 0.000 2.207 281 Y HA -0.219 4.334 4.550 0.004 0.000 0.287 281 Y C 2.493 178.391 175.900 -0.004 0.000 1.156 281 Y CA 1.814 59.911 58.100 -0.006 0.000 1.182 281 Y CB -0.292 38.168 38.460 0.000 0.000 0.979 281 Y HN 0.118 nan 8.280 nan 0.000 0.521 282 A N -0.209 122.552 122.820 -0.099 0.000 1.968 282 A HA -0.135 4.187 4.320 0.005 0.000 0.217 282 A C 2.018 179.517 177.584 -0.141 0.000 1.169 282 A CA 1.346 53.292 52.037 -0.152 0.000 0.638 282 A CB -0.437 18.552 19.000 -0.018 0.000 0.812 282 A HN 0.501 nan 8.150 nan 0.000 0.446 283 Q N -0.909 118.835 119.800 -0.093 0.000 2.224 283 Q HA -0.078 4.264 4.340 0.005 0.000 0.203 283 Q C 1.972 177.930 176.000 -0.070 0.000 0.970 283 Q CA 1.123 56.898 55.803 -0.047 0.000 0.865 283 Q CB -0.415 28.312 28.738 -0.019 0.000 0.922 283 Q HN 0.640 nan 8.270 nan 0.000 0.445 284 L N 0.175 121.321 121.223 -0.130 0.000 2.049 284 L HA -0.071 4.272 4.340 0.005 0.000 0.203 284 L C 2.188 178.951 176.870 -0.177 0.000 1.074 284 L CA 1.337 56.098 54.840 -0.131 0.000 0.749 284 L CB -0.749 41.234 42.059 -0.126 0.000 0.907 284 L HN 0.081 nan 8.230 nan 0.000 0.439 285 V N -0.460 119.264 119.914 -0.316 0.000 2.759 285 V HA -0.167 3.956 4.120 0.005 0.000 0.256 285 V C 2.434 178.440 176.094 -0.145 0.000 1.080 285 V CA 1.646 63.783 62.300 -0.271 0.000 1.101 285 V CB -1.359 30.221 31.823 -0.405 0.000 0.698 285 V HN 0.720 nan 8.190 nan 0.000 0.477 286 R N 0.702 121.133 120.500 -0.116 0.000 2.313 286 R HA 0.141 4.484 4.340 0.005 0.000 0.199 286 R C 1.443 177.719 176.300 -0.040 0.000 0.958 286 R CA 0.388 56.454 56.100 -0.056 0.000 1.047 286 R CB -0.295 29.988 30.300 -0.028 0.000 0.955 286 R HN 0.481 nan 8.270 nan 0.000 0.481 287 R N 0.842 121.310 120.500 -0.053 0.000 2.696 287 R HA 0.319 4.662 4.340 0.005 0.000 0.355 287 R C -0.751 175.520 176.300 -0.048 0.000 1.138 287 R CA -0.021 56.055 56.100 -0.040 0.000 1.059 287 R CB 1.639 31.918 30.300 -0.035 0.000 1.380 287 R HN 0.145 nan 8.270 nan 0.000 0.578 288 A N 0.701 123.498 122.820 -0.039 0.000 2.311 288 A HA 0.434 4.756 4.320 0.005 0.000 0.306 288 A C -0.350 177.248 177.584 0.025 0.000 1.189 288 A CA -0.432 51.591 52.037 -0.022 0.000 0.791 288 A CB 1.229 20.207 19.000 -0.038 0.000 1.172 288 A HN 0.020 nan 8.150 nan 0.000 0.481 289 T N 5.376 119.977 114.554 0.078 0.000 2.744 289 T HA 0.492 4.845 4.350 0.005 0.000 0.291 289 T C -2.649 172.116 174.700 0.109 0.000 0.957 289 T CA -0.880 61.271 62.100 0.085 0.000 1.002 289 T CB 0.973 69.902 68.868 0.102 0.000 0.919 289 T HN 0.402 nan 8.240 nan 0.000 0.468 290 P HA 0.241 nan 4.420 nan 0.000 0.268 290 P C 0.381 177.722 177.300 0.067 0.000 1.204 290 P CA -0.136 63.012 63.100 0.080 0.000 0.768 290 P CB 0.517 32.245 31.700 0.048 0.000 0.842 291 I N 1.310 121.938 120.570 0.098 0.000 3.226 291 I HA 0.105 4.278 4.170 0.005 0.000 0.277 291 I C 1.578 177.619 176.117 -0.126 0.000 1.243 291 I CA 0.841 62.155 61.300 0.024 0.000 1.459 291 I CB -0.397 37.689 38.000 0.143 0.000 1.093 291 I HN 0.637 nan 8.210 nan 0.000 0.453 292 G N 0.661 109.406 108.800 -0.093 0.000 2.184 292 G HA2 -0.224 3.739 3.960 0.005 0.000 0.206 292 G HA3 -0.224 3.739 3.960 0.005 0.000 0.206 292 G C 0.159 174.921 174.900 -0.230 0.000 0.995 292 G CA -0.622 44.372 45.100 -0.176 0.000 0.651 292 G HN 0.142 nan 8.290 nan 0.000 0.511 293 F N 2.001 121.953 119.950 0.003 0.000 2.368 293 F HA 0.588 5.114 4.527 -0.001 0.000 0.308 293 F C 1.732 177.537 175.800 0.008 0.000 1.198 293 F CA 0.332 58.334 58.000 0.004 0.000 1.130 293 F CB 0.315 39.319 39.000 0.006 0.000 1.300 293 F HN 0.167 nan 8.300 nan 0.000 0.537 294 T N -1.237 113.462 114.554 0.241 0.000 2.802 294 T HA 0.358 4.711 4.350 0.005 0.000 0.305 294 T C 1.025 175.791 174.700 0.110 0.000 1.053 294 T CA -0.290 61.887 62.100 0.128 0.000 1.058 294 T CB 0.928 69.852 68.868 0.093 0.000 0.988 294 T HN 0.677 nan 8.240 nan 0.000 0.539 295 A N 0.723 123.588 122.820 0.075 0.000 1.969 295 A HA -0.059 4.264 4.320 0.005 0.000 0.218 295 A C 2.359 179.973 177.584 0.049 0.000 1.169 295 A CA 1.388 53.463 52.037 0.063 0.000 0.635 295 A CB -0.928 18.104 19.000 0.053 0.000 0.810 295 A HN 0.874 nan 8.150 nan 0.000 0.445 296 Q N -0.380 119.443 119.800 0.039 0.000 2.230 296 Q HA 0.146 4.488 4.340 0.005 0.000 0.202 296 Q C 2.129 178.132 176.000 0.004 0.000 0.963 296 Q CA 1.396 57.211 55.803 0.020 0.000 0.866 296 Q CB -0.402 28.344 28.738 0.013 0.000 0.931 296 Q HN 0.659 nan 8.270 nan 0.000 0.452 297 A N 1.178 124.006 122.820 0.012 0.000 1.935 297 A HA -0.119 4.204 4.320 0.005 0.000 0.214 297 A C 1.718 179.273 177.584 -0.048 0.000 1.178 297 A CA 1.367 53.378 52.037 -0.045 0.000 0.640 297 A CB -0.053 18.904 19.000 -0.072 0.000 0.825 297 A HN 0.463 nan 8.150 nan 0.000 0.447 298 E N -2.148 118.069 120.200 0.028 0.000 2.641 298 E HA 0.398 4.751 4.350 0.005 0.000 0.224 298 E C 1.084 177.723 176.600 0.066 0.000 0.951 298 E CA 0.472 56.906 56.400 0.057 0.000 1.102 298 E CB -0.166 29.631 29.700 0.161 0.000 1.091 298 E HN 0.612 nan 8.360 nan 0.000 0.507 299 G N 2.813 111.647 108.800 0.057 0.000 2.629 299 G HA2 -0.422 3.541 3.960 0.005 0.000 0.313 299 G HA3 -0.422 3.541 3.960 0.005 0.000 0.313 299 G C 0.677 175.616 174.900 0.064 0.000 1.217 299 G CA 0.502 45.638 45.100 0.060 0.000 0.994 299 G HN 0.325 nan 8.290 nan 0.000 0.549 300 N N 3.237 121.969 118.700 0.053 0.000 2.412 300 N HA 0.347 5.089 4.740 0.005 0.000 0.184 300 N C 1.150 176.688 175.510 0.048 0.000 1.101 300 N CA 1.848 54.921 53.050 0.039 0.000 0.881 300 N CB 0.717 39.206 38.487 0.005 0.000 0.969 300 N HN 1.693 nan 8.380 nan 0.000 0.459 301 G N 0.692 109.534 108.800 0.070 0.000 2.318 301 G HA2 -0.124 3.838 3.960 0.005 0.000 0.367 301 G HA3 -0.124 3.838 3.960 0.005 0.000 0.367 301 G C -1.459 173.519 174.900 0.130 0.000 1.260 301 G CA -0.912 44.258 45.100 0.117 0.000 1.055 301 G HN 0.087 nan 8.290 nan 0.000 0.484 302 F N 0.474 120.441 119.950 0.028 0.000 2.384 302 F HA 0.697 5.226 4.527 0.004 0.000 0.338 302 F C 0.682 176.483 175.800 0.002 0.000 1.103 302 F CA -0.936 57.072 58.000 0.015 0.000 1.157 302 F CB 1.306 40.321 39.000 0.024 0.000 1.167 302 F HN 0.536 nan 8.300 nan 0.000 0.529 303 L N 6.153 126.892 121.223 -0.806 0.000 2.565 303 L HA 0.220 4.563 4.340 0.005 0.000 0.275 303 L C -0.237 176.422 176.870 -0.353 0.000 1.137 303 L CA 0.503 55.031 54.840 -0.519 0.000 0.915 303 L CB -0.435 41.330 42.059 -0.490 0.000 1.232 303 L HN 0.724 nan 8.230 nan 0.000 0.473 304 T N 2.539 117.041 114.554 -0.086 0.000 2.934 304 T HA 0.343 4.696 4.350 0.005 0.000 0.328 304 T C 1.074 175.766 174.700 -0.013 0.000 1.068 304 T CA -0.627 61.485 62.100 0.019 0.000 1.018 304 T CB 0.632 69.555 68.868 0.093 0.000 1.009 304 T HN 0.527 nan 8.240 nan 0.000 0.471 305 L N 1.714 122.922 121.223 -0.024 0.000 2.291 305 L HA 0.094 4.436 4.340 0.005 0.000 0.214 305 L C 2.079 178.941 176.870 -0.014 0.000 1.120 305 L CA 1.107 55.933 54.840 -0.023 0.000 0.799 305 L CB -0.041 42.003 42.059 -0.024 0.000 0.925 305 L HN 0.657 nan 8.230 nan 0.000 0.446 306 D N -0.747 119.643 120.400 -0.016 0.000 2.340 306 D HA -0.084 4.559 4.640 0.005 0.000 0.220 306 D C 2.215 178.508 176.300 -0.011 0.000 1.039 306 D CA 0.045 54.036 54.000 -0.015 0.000 0.866 306 D CB 0.267 41.053 40.800 -0.024 0.000 0.913 306 D HN 0.144 nan 8.370 nan 0.000 0.523 307 L N 0.026 121.245 121.223 -0.007 0.000 1.997 307 L HA -0.252 4.091 4.340 0.005 0.000 0.216 307 L C 1.941 178.800 176.870 -0.018 0.000 1.074 307 L CA 1.373 56.208 54.840 -0.009 0.000 0.763 307 L CB -0.433 41.623 42.059 -0.005 0.000 0.890 307 L HN 0.080 nan 8.230 nan 0.000 0.434 308 V N -0.207 119.699 119.914 -0.013 0.000 2.317 308 V HA -0.314 3.809 4.120 0.005 0.000 0.251 308 V C 2.547 178.626 176.094 -0.024 0.000 1.065 308 V CA 2.003 64.293 62.300 -0.016 0.000 1.049 308 V CB -0.566 31.258 31.823 0.002 0.000 0.651 308 V HN 0.487 nan 8.190 nan 0.000 0.450 309 E N -0.381 119.809 120.200 -0.018 0.000 2.158 309 E HA -0.110 4.243 4.350 0.005 0.000 0.191 309 E C 2.422 179.005 176.600 -0.027 0.000 0.982 309 E CA 0.602 56.991 56.400 -0.019 0.000 0.823 309 E CB -0.153 29.540 29.700 -0.012 0.000 0.766 309 E HN 0.517 nan 8.360 nan 0.000 0.468 310 R N 0.608 121.091 120.500 -0.029 0.000 2.148 310 R HA -0.039 4.304 4.340 0.005 0.000 0.227 310 R C 2.406 178.674 176.300 -0.054 0.000 1.103 310 R CA 1.010 57.089 56.100 -0.034 0.000 0.983 310 R CB -0.080 30.204 30.300 -0.027 0.000 0.874 310 R HN 0.264 nan 8.270 nan 0.000 0.451 311 I N -3.265 117.263 120.570 -0.069 0.000 3.854 311 I HA 0.171 4.344 4.170 0.005 0.000 0.312 311 I C 0.095 176.120 176.117 -0.154 0.000 1.273 311 I CA -0.124 61.107 61.300 -0.115 0.000 1.298 311 I CB 0.180 38.110 38.000 -0.117 0.000 1.071 311 I HN -0.270 nan 8.210 nan 0.000 0.428 312 T N 3.073 117.568 114.554 -0.097 0.000 2.800 312 T HA 0.252 4.604 4.350 0.005 0.000 0.283 312 T C 1.239 175.897 174.700 -0.070 0.000 0.999 312 T CA 1.526 63.581 62.100 -0.076 0.000 1.176 312 T CB 0.451 69.300 68.868 -0.032 0.000 0.973 312 T HN 0.815 nan 8.240 nan 0.000 0.519 313 G N 3.389 112.157 108.800 -0.054 0.000 2.241 313 G HA2 -0.213 3.749 3.960 0.005 0.000 0.244 313 G HA3 -0.213 3.749 3.960 0.005 0.000 0.244 313 G C 0.135 175.028 174.900 -0.012 0.000 0.998 313 G CA -0.368 44.769 45.100 0.061 0.000 0.621 313 G HN 0.675 nan 8.290 nan 0.000 0.519 314 Q N 0.364 120.001 119.800 -0.272 0.000 2.361 314 Q HA 0.634 4.977 4.340 0.005 0.000 0.250 314 Q C -0.618 175.084 176.000 -0.496 0.000 1.023 314 Q CA 0.266 55.919 55.803 -0.251 0.000 0.915 314 Q CB 0.512 29.140 28.738 -0.182 0.000 1.238 314 Q HN 0.393 nan 8.270 nan 0.000 0.451 315 F N -0.454 119.495 119.950 -0.002 0.000 0.000 315 F HA 0.507 5.037 4.527 0.005 0.000 0.000 315 F C 0.689 176.488 175.800 -0.001 0.000 0.000 315 F CA -0.606 57.393 58.000 -0.001 0.000 0.000 315 F CB 1.713 40.712 39.000 -0.002 0.000 0.000 315 F HN 0.161 nan 8.300 nan 0.000 0.000 316 T N 0.000 114.695 114.554 0.235 0.000 3.816 316 T HA 0.000 4.353 4.350 0.005 0.000 0.228 316 T CA 0.000 62.171 62.100 0.119 0.000 1.349 316 T CB 0.000 68.915 68.868 0.079 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658