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 1oba_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKNDLFVDV SSHNGYDITG ILEQMGTTNT IIKISESTTY LNRCLSAQVE DATA SEQUENCE QSNPIGFYHF ARFGGDVAEA EREAQFFLDN VPMQVKYLVL DYEDDPSGDA DATA SEQUENCE QANTNACLRF MQMIADAGYK PIYYSYKPFT HDNVDYQQIL AQFPNSLWIA DATA SEQUENCE GYGLNDGTAN FEYFPSMDGI RWWQYSSNPF DKNIVLLDDE EDDKPKTAGT DATA SEQUENCE WKQDSKGWWF RRNNGSFPYN KWEKIGGVWY YFDSKGYCLT SEWLKDNEKW DATA SEQUENCE YYLKDNGAMA TGWVLVGSEW YYMDDSGAMV TGWVKYKNNW YYMTNERGNM DATA SEQUENCE VSNEFIKSGK GWYFMNTNGE LADNPSFTKE PDGLITVA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.206 176.094 0.187 0.000 1.182 2 V CA 0.000 62.392 62.300 0.154 0.000 1.235 2 V CB 0.000 31.899 31.823 0.126 0.000 1.184 3 K N 1.077 121.570 120.400 0.157 0.000 2.185 3 K HA 0.591 4.911 4.320 -0.000 0.000 0.240 3 K C -0.387 176.323 176.600 0.183 0.000 0.983 3 K CA -0.863 55.517 56.287 0.156 0.000 0.873 3 K CB 1.665 34.231 32.500 0.110 0.000 1.118 3 K HN 0.873 nan 8.250 nan 0.000 0.441 4 K N 1.940 122.451 120.400 0.184 0.000 2.550 4 K HA -0.096 4.223 4.320 -0.000 0.000 0.280 4 K C 0.196 176.918 176.600 0.204 0.000 0.987 4 K CA 0.489 56.901 56.287 0.209 0.000 1.048 4 K CB 0.030 32.644 32.500 0.190 0.000 0.879 4 K HN 0.558 nan 8.250 nan 0.000 0.491 5 N N 0.741 119.574 118.700 0.222 0.000 2.909 5 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 5 N C -0.769 174.840 175.510 0.164 0.000 0.975 5 N CA 1.145 54.313 53.050 0.197 0.000 0.921 5 N CB -0.884 37.727 38.487 0.206 0.000 1.112 5 N HN 0.642 nan 8.380 nan 0.000 0.581 6 D N 0.703 121.200 120.400 0.162 0.000 2.344 6 D HA 0.459 5.099 4.640 -0.000 0.000 0.244 6 D C 0.778 177.143 176.300 0.109 0.000 1.134 6 D CA 0.068 54.144 54.000 0.125 0.000 0.930 6 D CB 0.801 41.673 40.800 0.120 0.000 1.175 6 D HN 0.104 nan 8.370 nan 0.000 0.437 7 L N 1.384 122.653 121.223 0.077 0.000 2.330 7 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 7 L C -0.540 176.357 176.870 0.045 0.000 1.013 7 L CA -1.072 53.783 54.840 0.026 0.000 0.816 7 L CB 1.034 43.121 42.059 0.045 0.000 1.287 7 L HN 0.355 nan 8.230 nan 0.000 0.435 8 F N 0.106 119.954 119.950 -0.170 0.000 2.654 8 F HA 0.792 5.319 4.527 -0.001 0.000 0.308 8 F C -1.639 174.040 175.800 -0.202 0.000 1.108 8 F CA -1.050 56.806 58.000 -0.240 0.000 0.957 8 F CB 1.065 39.807 39.000 -0.431 0.000 1.309 8 F HN 0.059 nan 8.300 nan 0.000 0.446 9 V N 2.469 122.475 119.914 0.152 0.000 2.667 9 V HA 0.460 4.579 4.120 -0.000 0.000 0.308 9 V C -1.014 175.209 176.094 0.215 0.000 1.048 9 V CA -0.597 61.757 62.300 0.090 0.000 0.928 9 V CB 1.903 33.725 31.823 -0.001 0.000 1.004 9 V HN 0.905 nan 8.190 nan 0.000 0.444 10 D N 3.189 123.720 120.400 0.217 0.000 2.350 10 D HA 0.658 5.298 4.640 -0.000 0.000 0.245 10 D C -0.759 175.670 176.300 0.214 0.000 1.036 10 D CA -0.366 53.808 54.000 0.290 0.000 0.848 10 D CB 2.604 43.683 40.800 0.466 0.000 1.307 10 D HN 0.471 nan 8.370 nan 0.000 0.469 11 V N -1.436 118.620 119.914 0.236 0.000 3.159 11 V HA 0.870 4.989 4.120 -0.000 0.000 0.308 11 V C -0.380 175.821 176.094 0.179 0.000 1.190 11 V CA -0.583 61.811 62.300 0.157 0.000 1.037 11 V CB 1.280 33.136 31.823 0.055 0.000 1.060 11 V HN 0.985 nan 8.190 nan 0.000 0.437 12 S N -0.049 115.720 115.700 0.115 0.000 2.880 12 S HA 0.492 4.961 4.470 -0.000 0.000 0.308 12 S C 1.183 175.805 174.600 0.036 0.000 1.195 12 S CA 0.154 58.402 58.200 0.080 0.000 0.866 12 S CB 0.780 64.063 63.200 0.139 0.000 1.254 12 S HN 2.286 nan 8.310 nan 0.000 0.571 13 S N 0.247 115.972 115.700 0.041 0.000 2.419 13 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 13 S C 1.663 176.296 174.600 0.054 0.000 1.016 13 S CA 1.796 59.993 58.200 -0.005 0.000 0.974 13 S CB -1.096 62.142 63.200 0.064 0.000 0.786 13 S HN 0.828 nan 8.310 nan 0.000 0.492 14 H N 2.638 121.696 119.070 -0.021 0.000 2.489 14 H HA 0.104 4.660 4.556 -0.000 0.000 0.295 14 H C 1.437 176.761 175.328 -0.007 0.000 1.082 14 H CA 1.412 57.453 56.048 -0.012 0.000 1.295 14 H CB -0.554 29.204 29.762 -0.008 0.000 1.380 14 H HN 0.505 nan 8.280 nan 0.000 0.548 15 N N 0.100 118.833 118.700 0.056 0.000 2.353 15 N HA 0.080 4.820 4.740 -0.000 0.000 0.185 15 N C 0.745 176.240 175.510 -0.025 0.000 1.098 15 N CA 0.769 53.803 53.050 -0.027 0.000 0.872 15 N CB 0.744 39.206 38.487 -0.043 0.000 0.970 15 N HN 0.451 nan 8.380 nan 0.000 0.467 16 G N 0.985 109.757 108.800 -0.046 0.000 2.855 16 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.352 16 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.352 16 G C -0.131 174.663 174.900 -0.177 0.000 1.415 16 G CA -0.369 44.689 45.100 -0.071 0.000 0.871 16 G HN 0.281 nan 8.290 nan 0.000 0.543 17 Y N 0.408 120.720 120.300 0.020 0.000 2.553 17 Y HA 0.370 4.920 4.550 -0.001 0.000 0.303 17 Y C 1.339 177.240 175.900 0.002 0.000 1.194 17 Y CA 0.838 58.944 58.100 0.012 0.000 1.305 17 Y CB 0.352 38.818 38.460 0.010 0.000 1.045 17 Y HN 0.560 nan 8.280 nan 0.000 0.514 18 D N 0.291 120.748 120.400 0.095 0.000 2.479 18 D HA 0.260 4.900 4.640 -0.000 0.000 0.246 18 D C -0.031 176.265 176.300 -0.007 0.000 1.336 18 D CA -0.397 53.631 54.000 0.046 0.000 0.967 18 D CB 0.522 41.353 40.800 0.053 0.000 1.275 18 D HN 0.216 nan 8.370 nan 0.000 0.577 19 I N 1.039 121.588 120.570 -0.035 0.000 3.856 19 I HA 0.233 4.403 4.170 -0.000 0.000 0.330 19 I C 1.235 177.291 176.117 -0.102 0.000 1.546 19 I CA -0.367 60.881 61.300 -0.087 0.000 1.132 19 I CB 0.408 38.349 38.000 -0.098 0.000 1.157 19 I HN 0.220 nan 8.210 nan 0.000 0.440 20 T N -1.517 112.998 114.554 -0.065 0.000 2.867 20 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 20 T C 1.911 176.561 174.700 -0.082 0.000 1.057 20 T CA 1.340 63.403 62.100 -0.062 0.000 1.136 20 T CB -0.777 68.072 68.868 -0.032 0.000 0.874 20 T HN 0.458 nan 8.240 nan 0.000 0.466 21 G N 2.800 111.550 108.800 -0.083 0.000 2.433 21 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.216 21 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.216 21 G C 1.597 176.405 174.900 -0.153 0.000 1.186 21 G CA 0.960 46.009 45.100 -0.085 0.000 0.779 21 G HN 0.759 nan 8.290 nan 0.000 0.543 22 I N -1.394 119.010 120.570 -0.277 0.000 2.756 22 I HA 0.078 4.248 4.170 -0.000 0.000 0.262 22 I C 2.276 178.027 176.117 -0.610 0.000 1.225 22 I CA 0.800 61.726 61.300 -0.624 0.000 1.472 22 I CB -0.235 37.136 38.000 -1.048 0.000 1.094 22 I HN 0.076 nan 8.210 nan 0.000 0.454 23 L N 0.797 121.819 121.223 -0.336 0.000 2.240 23 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 23 L C 2.529 179.324 176.870 -0.125 0.000 1.106 23 L CA 0.981 55.691 54.840 -0.218 0.000 0.793 23 L CB -0.422 41.552 42.059 -0.141 0.000 0.927 23 L HN 0.276 nan 8.230 nan 0.000 0.446 24 E N -0.074 120.064 120.200 -0.103 0.000 2.051 24 E HA -0.198 4.152 4.350 -0.000 0.000 0.189 24 E C 2.168 178.758 176.600 -0.017 0.000 0.979 24 E CA 0.813 57.185 56.400 -0.046 0.000 0.803 24 E CB 0.017 29.696 29.700 -0.035 0.000 0.761 24 E HN 0.520 nan 8.360 nan 0.000 0.451 25 Q N 0.170 119.960 119.800 -0.016 0.000 2.061 25 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 25 Q C 2.134 178.211 176.000 0.128 0.000 0.984 25 Q CA 1.606 57.454 55.803 0.076 0.000 0.846 25 Q CB -0.175 28.662 28.738 0.164 0.000 0.902 25 Q HN 0.177 nan 8.270 nan 0.000 0.421 26 M N -0.789 118.880 119.600 0.115 0.000 2.156 26 M HA 0.026 4.505 4.480 -0.000 0.000 0.264 26 M C 0.997 177.343 176.300 0.078 0.000 1.067 26 M CA 2.091 57.486 55.300 0.158 0.000 1.131 26 M CB 0.028 32.701 32.600 0.121 0.000 1.368 26 M HN 0.337 nan 8.290 nan 0.000 0.416 27 G N -0.485 108.333 108.800 0.030 0.000 2.131 27 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.201 27 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.201 27 G C 0.292 175.202 174.900 0.016 0.000 1.000 27 G CA 0.320 45.434 45.100 0.024 0.000 0.680 27 G HN 0.759 nan 8.290 nan 0.000 0.514 28 T N -1.482 113.072 114.554 0.001 0.000 2.889 28 T HA 0.632 4.982 4.350 -0.000 0.000 0.315 28 T C 1.137 175.822 174.700 -0.024 0.000 1.291 28 T CA 1.129 63.228 62.100 -0.001 0.000 1.028 28 T CB 1.355 70.232 68.868 0.015 0.000 1.235 28 T HN 0.942 nan 8.240 nan 0.000 0.491 29 T N 0.018 114.558 114.554 -0.022 0.000 3.054 29 T HA 0.274 4.624 4.350 -0.000 0.000 0.255 29 T C 0.456 175.130 174.700 -0.042 0.000 1.035 29 T CA -0.332 61.747 62.100 -0.035 0.000 0.941 29 T CB -0.224 68.627 68.868 -0.028 0.000 1.026 29 T HN 0.489 nan 8.240 nan 0.000 0.533 30 N N 3.971 122.650 118.700 -0.034 0.000 2.447 30 N HA 0.249 4.989 4.740 -0.000 0.000 0.263 30 N C 0.057 175.528 175.510 -0.065 0.000 1.226 30 N CA 0.516 53.528 53.050 -0.064 0.000 0.906 30 N CB 1.131 39.591 38.487 -0.044 0.000 1.060 30 N HN 0.713 nan 8.380 nan 0.000 0.468 31 T N -1.338 113.131 114.554 -0.142 0.000 2.883 31 T HA 0.671 5.021 4.350 -0.000 0.000 0.301 31 T C -0.308 174.237 174.700 -0.259 0.000 1.158 31 T CA -0.854 61.174 62.100 -0.119 0.000 1.007 31 T CB 1.208 70.035 68.868 -0.069 0.000 1.186 31 T HN 0.248 nan 8.240 nan 0.000 0.499 32 I N 2.105 122.580 120.570 -0.159 0.000 2.439 32 I HA 0.424 4.594 4.170 -0.000 0.000 0.285 32 I C -0.780 175.424 176.117 0.145 0.000 1.021 32 I CA -0.957 60.256 61.300 -0.146 0.000 1.091 32 I CB 1.565 39.436 38.000 -0.215 0.000 1.242 32 I HN 0.577 nan 8.210 nan 0.000 0.439 33 I N 5.618 126.260 120.570 0.121 0.000 2.460 33 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 33 I C 0.299 176.488 176.117 0.120 0.000 0.989 33 I CA -0.811 60.615 61.300 0.210 0.000 1.173 33 I CB 1.707 39.860 38.000 0.256 0.000 1.338 33 I HN 0.478 nan 8.210 nan 0.000 0.456 34 K N 5.116 125.372 120.400 -0.241 0.000 2.379 34 K HA 0.296 4.616 4.320 -0.000 0.000 0.284 34 K C 0.179 176.667 176.600 -0.188 0.000 1.044 34 K CA 0.003 55.861 56.287 -0.714 0.000 0.974 34 K CB 0.795 32.855 32.500 -0.733 0.000 0.962 34 K HN 0.617 nan 8.250 nan 0.000 0.474 35 I N 1.616 122.142 120.570 -0.074 0.000 2.900 35 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 35 I C 0.505 176.640 176.117 0.031 0.000 1.102 35 I CA 0.203 61.515 61.300 0.021 0.000 1.457 35 I CB 0.403 38.506 38.000 0.172 0.000 1.285 35 I HN 0.677 nan 8.210 nan 0.000 0.459 36 S N -0.291 115.486 115.700 0.129 0.000 2.661 36 S HA 0.595 5.065 4.470 -0.000 0.000 0.285 36 S C -0.838 173.897 174.600 0.226 0.000 1.138 36 S CA -0.708 57.661 58.200 0.283 0.000 0.855 36 S CB 2.803 66.210 63.200 0.345 0.000 1.136 36 S HN 0.216 nan 8.310 nan 0.000 0.484 37 E N 0.268 120.710 120.200 0.403 0.000 2.290 37 E HA 0.536 4.886 4.350 -0.000 0.000 0.274 37 E C -0.039 176.774 176.600 0.355 0.000 0.889 37 E CA -0.168 56.332 56.400 0.166 0.000 0.760 37 E CB 1.870 31.654 29.700 0.140 0.000 1.206 37 E HN 0.948 nan 8.360 nan 0.000 0.419 38 S N 2.221 118.102 115.700 0.302 0.000 3.949 38 S HA -0.309 4.161 4.470 -0.000 0.000 0.626 38 S C 0.825 175.661 174.600 0.393 0.000 2.168 38 S CA 2.201 60.605 58.200 0.338 0.000 4.124 38 S CB -1.546 61.767 63.200 0.188 0.000 0.220 38 S HN 1.113 nan 8.310 nan 0.000 0.750 39 T N -1.936 112.653 114.554 0.059 0.000 3.111 39 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 39 T C 0.904 175.008 174.700 -0.992 0.000 0.983 39 T CA 0.977 62.828 62.100 -0.416 0.000 0.900 39 T CB 0.228 68.970 68.868 -0.209 0.000 1.132 39 T HN 1.206 nan 8.240 nan 0.000 0.531 40 T N -2.414 111.896 114.554 -0.407 0.000 2.969 40 T HA 0.306 4.655 4.350 -0.000 0.000 0.258 40 T C -0.117 174.657 174.700 0.124 0.000 0.962 40 T CA -0.404 61.563 62.100 -0.222 0.000 0.903 40 T CB -0.299 68.534 68.868 -0.059 0.000 1.177 40 T HN 0.350 nan 8.240 nan 0.000 0.511 41 Y N 1.873 122.279 120.300 0.176 0.000 2.320 41 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 41 Y C -1.058 175.036 175.900 0.322 0.000 1.055 41 Y CA -1.548 56.680 58.100 0.214 0.000 1.143 41 Y CB 0.836 39.365 38.460 0.116 0.000 1.193 41 Y HN 0.140 nan 8.280 nan 0.000 0.477 42 L N 5.968 126.864 121.223 -0.545 0.000 2.381 42 L HA 0.293 4.633 4.340 -0.000 0.000 0.274 42 L C -0.677 175.742 176.870 -0.751 0.000 0.988 42 L CA -1.158 53.438 54.840 -0.407 0.000 0.824 42 L CB 1.695 43.659 42.059 -0.159 0.000 1.263 42 L HN 0.685 nan 8.230 nan 0.000 0.410 43 N N 2.594 121.057 118.700 -0.396 0.000 2.434 43 N HA -0.036 4.704 4.740 -0.000 0.000 0.268 43 N C 0.975 176.376 175.510 -0.181 0.000 1.256 43 N CA 0.402 53.329 53.050 -0.206 0.000 0.914 43 N CB 0.721 39.181 38.487 -0.044 0.000 1.088 43 N HN 0.533 nan 8.380 nan 0.000 0.478 44 R N 2.953 123.362 120.500 -0.152 0.000 2.152 44 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 44 R C 0.672 176.938 176.300 -0.057 0.000 1.117 44 R CA 1.391 57.459 56.100 -0.053 0.000 0.981 44 R CB -0.273 30.067 30.300 0.065 0.000 0.870 44 R HN 0.720 nan 8.270 nan 0.000 0.451 45 C N 0.784 119.933 119.300 -0.253 0.000 2.626 45 C HA 0.128 4.587 4.460 -0.000 0.000 0.266 45 C C 2.066 176.980 174.990 -0.126 0.000 1.317 45 C CA -0.758 58.032 59.018 -0.381 0.000 1.716 45 C CB -1.289 26.093 27.740 -0.596 0.000 1.819 45 C HN 0.521 nan 8.230 nan 0.000 0.578 46 L N 3.205 124.386 121.223 -0.071 0.000 1.965 46 L HA -0.239 4.101 4.340 -0.000 0.000 0.226 46 L C 2.790 179.668 176.870 0.014 0.000 1.083 46 L CA 2.954 57.779 54.840 -0.024 0.000 0.790 46 L CB -1.012 41.009 42.059 -0.063 0.000 0.898 46 L HN 0.427 nan 8.230 nan 0.000 0.439 47 S N -0.547 115.161 115.700 0.012 0.000 2.370 47 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 47 S C 2.071 176.701 174.600 0.051 0.000 1.033 47 S CA 1.223 59.442 58.200 0.031 0.000 1.011 47 S CB -1.250 61.965 63.200 0.026 0.000 0.852 47 S HN 0.627 nan 8.310 nan 0.000 0.457 48 A N 1.861 124.721 122.820 0.067 0.000 1.873 48 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 48 A C 2.383 179.995 177.584 0.046 0.000 1.186 48 A CA 1.490 53.573 52.037 0.078 0.000 0.616 48 A CB -0.878 18.212 19.000 0.150 0.000 0.823 48 A HN 0.671 nan 8.150 nan 0.000 0.442 49 Q N -0.437 119.378 119.800 0.024 0.000 2.170 49 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 49 Q C 2.109 178.136 176.000 0.044 0.000 0.976 49 Q CA 1.464 57.277 55.803 0.017 0.000 0.858 49 Q CB -0.361 28.379 28.738 0.004 0.000 0.907 49 Q HN 0.500 nan 8.270 nan 0.000 0.433 50 V N 1.108 121.068 119.914 0.078 0.000 2.270 50 V HA -0.220 3.899 4.120 -0.000 0.000 0.245 50 V C 2.276 178.407 176.094 0.062 0.000 1.043 50 V CA 1.651 64.015 62.300 0.107 0.000 1.014 50 V CB -0.474 31.438 31.823 0.148 0.000 0.645 50 V HN 0.322 nan 8.190 nan 0.000 0.447 51 E N 0.243 120.473 120.200 0.051 0.000 2.130 51 E HA -0.257 4.092 4.350 -0.000 0.000 0.196 51 E C 2.087 178.701 176.600 0.023 0.000 0.998 51 E CA 1.466 57.888 56.400 0.036 0.000 0.806 51 E CB -0.156 29.565 29.700 0.035 0.000 0.738 51 E HN 0.680 nan 8.360 nan 0.000 0.459 52 Q N 0.075 119.887 119.800 0.019 0.000 2.322 52 Q HA 0.034 4.373 4.340 -0.000 0.000 0.203 52 Q C 0.272 176.267 176.000 -0.009 0.000 0.923 52 Q CA -0.045 55.761 55.803 0.004 0.000 0.949 52 Q CB 0.369 29.107 28.738 0.000 0.000 1.039 52 Q HN 0.120 nan 8.270 nan 0.000 0.496 53 S N -1.248 114.450 115.700 -0.005 0.000 2.724 53 S HA 0.311 4.781 4.470 -0.000 0.000 0.278 53 S C -1.312 173.277 174.600 -0.018 0.000 1.190 53 S CA -1.133 57.055 58.200 -0.019 0.000 0.860 53 S CB 0.886 64.067 63.200 -0.033 0.000 1.206 53 S HN 0.112 nan 8.310 nan 0.000 0.507 54 N N 2.287 120.965 118.700 -0.036 0.000 2.800 54 N HA 0.461 5.200 4.740 -0.000 0.000 0.240 54 N C -2.831 172.625 175.510 -0.090 0.000 1.096 54 N CA -1.874 51.150 53.050 -0.043 0.000 0.877 54 N CB 1.290 39.757 38.487 -0.034 0.000 1.138 54 N HN 0.424 nan 8.380 nan 0.000 0.509 55 P HA 0.054 nan 4.420 nan 0.000 0.268 55 P C 0.532 177.679 177.300 -0.255 0.000 1.205 55 P CA -0.014 62.934 63.100 -0.253 0.000 0.771 55 P CB 0.989 32.469 31.700 -0.366 0.000 0.858 56 I N -0.689 119.685 120.570 -0.326 0.000 4.082 56 I HA 0.527 4.697 4.170 -0.000 0.000 0.337 56 I C 0.520 176.544 176.117 -0.155 0.000 1.352 56 I CA -0.226 60.947 61.300 -0.211 0.000 1.097 56 I CB 0.527 38.355 38.000 -0.286 0.000 1.048 56 I HN 0.400 nan 8.210 nan 0.000 0.393 57 G N 0.790 109.356 108.800 -0.391 0.000 2.349 57 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 57 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 57 G C -1.959 172.610 174.900 -0.551 0.000 1.380 57 G CA -0.641 44.306 45.100 -0.256 0.000 0.811 57 G HN 0.057 nan 8.290 nan 0.000 0.519 58 F N -0.227 119.883 119.950 0.266 0.000 2.599 58 F HA 0.703 5.229 4.527 -0.001 0.000 0.311 58 F C -0.356 175.806 175.800 0.603 0.000 1.076 58 F CA -0.848 57.353 58.000 0.336 0.000 0.937 58 F CB 2.549 41.703 39.000 0.256 0.000 1.282 58 F HN 0.734 nan 8.300 nan 0.000 0.460 59 Y N -0.264 120.385 120.300 0.582 0.000 2.570 59 Y HA 0.755 5.305 4.550 -0.000 0.000 0.345 59 Y C -1.536 174.364 175.900 0.000 0.000 1.014 59 Y CA -1.420 56.892 58.100 0.353 0.000 1.063 59 Y CB 1.320 39.952 38.460 0.285 0.000 1.272 59 Y HN 0.675 nan 8.280 nan 0.000 0.477 60 H N 2.927 121.874 119.070 -0.204 0.000 2.529 60 H HA 0.402 4.958 4.556 -0.001 0.000 0.348 60 H C -2.054 173.301 175.328 0.046 0.000 1.079 60 H CA -1.372 54.428 56.048 -0.413 0.000 1.198 60 H CB 1.148 30.320 29.762 -0.984 0.000 1.521 60 H HN 0.743 nan 8.280 nan 0.000 0.514 61 F N 4.993 124.634 119.950 -0.514 0.000 2.405 61 F HA 0.503 5.030 4.527 -0.001 0.000 0.358 61 F C 0.061 175.563 175.800 -0.496 0.000 1.151 61 F CA -0.477 57.331 58.000 -0.320 0.000 1.161 61 F CB -0.207 38.687 39.000 -0.177 0.000 1.245 61 F HN 0.757 nan 8.300 nan 0.000 0.545 62 A N 6.155 128.594 122.820 -0.636 0.000 2.462 62 A HA 0.420 4.739 4.320 -0.000 0.000 0.243 62 A C 0.805 178.093 177.584 -0.494 0.000 1.076 62 A CA -0.336 51.424 52.037 -0.461 0.000 0.773 62 A CB 0.420 19.038 19.000 -0.638 0.000 1.010 62 A HN 0.831 nan 8.150 nan 0.000 0.493 63 R N 1.561 121.924 120.500 -0.228 0.000 2.549 63 R HA 0.072 4.412 4.340 -0.000 0.000 0.399 63 R C 0.421 176.719 176.300 -0.004 0.000 0.964 63 R CA 0.266 56.303 56.100 -0.104 0.000 1.173 63 R CB -0.309 30.028 30.300 0.063 0.000 1.535 63 R HN 0.864 nan 8.270 nan 0.000 0.551 64 F N -0.807 119.237 119.950 0.158 0.000 2.558 64 F HA 0.313 4.839 4.527 -0.001 0.000 0.298 64 F C 1.314 177.217 175.800 0.172 0.000 1.119 64 F CA 0.216 58.314 58.000 0.163 0.000 1.451 64 F CB -0.392 38.713 39.000 0.174 0.000 1.091 64 F HN 0.122 nan 8.300 nan 0.000 0.563 65 G N 0.896 109.792 108.800 0.160 0.000 2.574 65 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.301 65 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.301 65 G C 1.089 176.263 174.900 0.457 0.000 1.166 65 G CA 0.275 45.541 45.100 0.276 0.000 0.971 65 G HN 1.058 nan 8.290 nan 0.000 0.542 66 G N 0.103 109.095 108.800 0.321 0.000 3.519 66 G HA2 0.424 4.384 3.960 -0.000 0.000 0.269 66 G HA3 0.424 4.384 3.960 -0.000 0.000 0.269 66 G C -0.047 174.974 174.900 0.202 0.000 1.028 66 G CA 1.120 46.373 45.100 0.255 0.000 0.809 66 G HN 0.708 nan 8.290 nan 0.000 0.521 67 D N 1.169 121.716 120.400 0.245 0.000 2.339 67 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 67 D C 1.475 177.827 176.300 0.086 0.000 1.183 67 D CA -0.331 53.764 54.000 0.157 0.000 0.859 67 D CB 1.915 42.817 40.800 0.171 0.000 1.067 67 D HN -0.078 nan 8.370 nan 0.000 0.484 68 V N 4.324 124.253 119.914 0.026 0.000 2.453 68 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 68 V C 2.446 178.515 176.094 -0.041 0.000 1.048 68 V CA 1.871 64.144 62.300 -0.045 0.000 1.049 68 V CB -0.625 31.189 31.823 -0.015 0.000 0.672 68 V HN 0.685 nan 8.190 nan 0.000 0.457 69 A N -0.052 122.773 122.820 0.009 0.000 1.969 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 69 A C 2.180 179.788 177.584 0.039 0.000 1.169 69 A CA 1.930 53.980 52.037 0.021 0.000 0.635 69 A CB -0.367 18.654 19.000 0.034 0.000 0.810 69 A HN 0.536 nan 8.150 nan 0.000 0.445 70 E N 0.059 120.298 120.200 0.066 0.000 2.112 70 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 70 E C 1.988 178.666 176.600 0.130 0.000 0.979 70 E CA 1.184 57.663 56.400 0.132 0.000 0.814 70 E CB -0.394 29.432 29.700 0.209 0.000 0.762 70 E HN 0.435 nan 8.360 nan 0.000 0.460 71 A N 0.912 123.678 122.820 -0.090 0.000 1.933 71 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 71 A C 1.982 179.561 177.584 -0.008 0.000 1.175 71 A CA 1.695 53.488 52.037 -0.406 0.000 0.628 71 A CB -0.549 17.773 19.000 -1.131 0.000 0.814 71 A HN 0.344 nan 8.150 nan 0.000 0.444 72 E N -0.404 119.779 120.200 -0.029 0.000 2.077 72 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 72 E C 2.276 178.903 176.600 0.046 0.000 0.989 72 E CA 1.108 57.505 56.400 -0.005 0.000 0.800 72 E CB -0.220 29.476 29.700 -0.006 0.000 0.746 72 E HN 0.536 nan 8.360 nan 0.000 0.452 73 R N 0.782 121.333 120.500 0.085 0.000 2.115 73 R HA -0.098 4.241 4.340 -0.000 0.000 0.230 73 R C 2.145 178.561 176.300 0.192 0.000 1.111 73 R CA 0.975 57.145 56.100 0.116 0.000 0.976 73 R CB -0.034 30.327 30.300 0.101 0.000 0.870 73 R HN 0.261 nan 8.270 nan 0.000 0.445 74 E N 0.369 120.726 120.200 0.260 0.000 2.051 74 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 74 E C 2.072 178.820 176.600 0.246 0.000 0.979 74 E CA 0.855 57.477 56.400 0.369 0.000 0.803 74 E CB -0.033 30.015 29.700 0.581 0.000 0.761 74 E HN 0.298 nan 8.360 nan 0.000 0.451 75 A N 1.285 124.195 122.820 0.149 0.000 1.908 75 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 75 A C 2.153 179.683 177.584 -0.089 0.000 1.181 75 A CA 1.833 53.693 52.037 -0.295 0.000 0.627 75 A CB -0.516 18.076 19.000 -0.680 0.000 0.818 75 A HN 0.115 nan 8.150 nan 0.000 0.445 76 Q N -1.353 118.449 119.800 0.004 0.000 2.124 76 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 76 Q C 1.672 177.742 176.000 0.116 0.000 0.977 76 Q CA 1.882 57.706 55.803 0.034 0.000 0.850 76 Q CB -0.555 28.217 28.738 0.056 0.000 0.901 76 Q HN 0.637 nan 8.270 nan 0.000 0.429 77 F N -0.270 119.712 119.950 0.054 0.000 2.186 77 F HA -0.102 4.424 4.527 -0.000 0.000 0.299 77 F C 1.693 177.581 175.800 0.146 0.000 1.090 77 F CA 0.933 58.991 58.000 0.098 0.000 1.307 77 F CB -0.517 38.573 39.000 0.149 0.000 1.019 77 F HN 0.226 nan 8.300 nan 0.000 0.489 78 F N 0.921 120.793 119.950 -0.131 0.000 2.084 78 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 78 F C 1.979 177.633 175.800 -0.243 0.000 1.111 78 F CA 1.698 59.569 58.000 -0.215 0.000 1.224 78 F CB -1.065 37.845 39.000 -0.150 0.000 0.991 78 F HN -0.024 nan 8.300 nan 0.000 0.471 79 L N 0.158 121.193 121.223 -0.314 0.000 2.013 79 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 79 L C 2.010 178.714 176.870 -0.278 0.000 1.073 79 L CA 1.777 56.374 54.840 -0.405 0.000 0.753 79 L CB -0.940 40.974 42.059 -0.243 0.000 0.890 79 L HN 0.081 nan 8.230 nan 0.000 0.432 80 D N -0.284 120.011 120.400 -0.175 0.000 2.384 80 D HA -0.113 4.526 4.640 -0.000 0.000 0.222 80 D C 1.303 177.490 176.300 -0.189 0.000 0.976 80 D CA 0.819 54.742 54.000 -0.129 0.000 0.915 80 D CB -0.151 40.624 40.800 -0.041 0.000 0.896 80 D HN 0.415 nan 8.370 nan 0.000 0.523 81 N N -0.205 118.320 118.700 -0.292 0.000 2.171 81 N HA 0.028 4.768 4.740 -0.000 0.000 0.212 81 N C -0.167 175.122 175.510 -0.368 0.000 1.184 81 N CA -0.051 52.812 53.050 -0.311 0.000 0.888 81 N CB 1.956 40.209 38.487 -0.390 0.000 1.038 81 N HN -0.050 nan 8.380 nan 0.000 0.517 82 V N 4.258 123.916 119.914 -0.427 0.000 2.540 82 V HA 0.022 4.142 4.120 -0.000 0.000 0.297 82 V C -0.796 175.074 176.094 -0.372 0.000 1.024 82 V CA -0.350 61.634 62.300 -0.527 0.000 1.105 82 V CB 1.339 32.901 31.823 -0.436 0.000 0.938 82 V HN 0.173 nan 8.190 nan 0.000 0.482 83 P HA 0.080 nan 4.420 nan 0.000 0.245 83 P C -0.118 177.136 177.300 -0.077 0.000 1.203 83 P CA 0.551 63.508 63.100 -0.239 0.000 0.792 83 P CB 0.394 31.936 31.700 -0.262 0.000 0.997 84 M N -3.024 116.581 119.600 0.008 0.000 2.694 84 M HA 0.346 4.826 4.480 -0.000 0.000 0.276 84 M C -1.288 175.147 176.300 0.225 0.000 1.167 84 M CA -0.984 54.389 55.300 0.123 0.000 0.849 84 M CB 2.119 34.816 32.600 0.161 0.000 1.705 84 M HN -0.371 nan 8.290 nan 0.000 0.504 85 Q N 2.055 121.953 119.800 0.164 0.000 2.332 85 Q HA 0.582 4.921 4.340 -0.000 0.000 0.263 85 Q C -1.110 175.008 176.000 0.196 0.000 0.979 85 Q CA -0.348 55.562 55.803 0.177 0.000 0.885 85 Q CB 0.983 29.746 28.738 0.041 0.000 1.218 85 Q HN 0.687 nan 8.270 nan 0.000 0.405 86 V N 0.393 120.463 119.914 0.261 0.000 3.188 86 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 86 V C 0.109 176.307 176.094 0.174 0.000 1.232 86 V CA -0.928 61.479 62.300 0.178 0.000 1.043 86 V CB 1.914 33.821 31.823 0.139 0.000 1.068 86 V HN 0.854 nan 8.190 nan 0.000 0.439 87 K N -0.026 120.414 120.400 0.065 0.000 2.103 87 K HA 0.141 4.460 4.320 -0.000 0.000 0.204 87 K C -0.454 176.032 176.600 -0.192 0.000 1.052 87 K CA 1.543 57.738 56.287 -0.153 0.000 0.945 87 K CB -0.085 32.189 32.500 -0.376 0.000 0.722 87 K HN 0.691 nan 8.250 nan 0.000 0.443 88 Y N -0.095 120.343 120.300 0.229 0.000 2.524 88 Y HA 0.464 5.013 4.550 -0.001 0.000 0.344 88 Y C -0.326 175.729 175.900 0.258 0.000 1.012 88 Y CA -1.083 57.174 58.100 0.262 0.000 1.068 88 Y CB 1.524 40.181 38.460 0.329 0.000 1.249 88 Y HN -0.233 nan 8.280 nan 0.000 0.468 89 L N 3.311 124.800 121.223 0.443 0.000 2.404 89 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 89 L C -1.211 176.015 176.870 0.593 0.000 0.980 89 L CA -0.951 54.151 54.840 0.436 0.000 0.836 89 L CB 1.778 43.876 42.059 0.066 0.000 1.238 89 L HN 0.379 nan 8.230 nan 0.000 0.408 90 V N 3.677 124.015 119.914 0.706 0.000 2.539 90 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 90 V C -0.164 176.265 176.094 0.557 0.000 1.045 90 V CA -0.659 62.026 62.300 0.641 0.000 0.945 90 V CB 2.250 34.516 31.823 0.738 0.000 0.993 90 V HN 0.481 nan 8.190 nan 0.000 0.464 91 L N 3.710 125.193 121.223 0.434 0.000 2.264 91 L HA 0.526 4.865 4.340 -0.000 0.000 0.287 91 L C -0.222 176.678 176.870 0.051 0.000 1.039 91 L CA 0.093 55.054 54.840 0.203 0.000 0.829 91 L CB 0.882 43.048 42.059 0.179 0.000 1.211 91 L HN 0.664 nan 8.230 nan 0.000 0.427 92 D N 4.078 124.473 120.400 -0.009 0.000 2.393 92 D HA 0.060 4.700 4.640 -0.000 0.000 0.232 92 D C -1.522 174.603 176.300 -0.292 0.000 1.192 92 D CA 0.028 53.978 54.000 -0.082 0.000 0.882 92 D CB 0.143 40.881 40.800 -0.104 0.000 1.038 92 D HN 0.509 nan 8.370 nan 0.000 0.499 93 Y N 3.359 123.380 120.300 -0.465 0.000 2.478 93 Y HA 0.244 4.794 4.550 -0.001 0.000 0.329 93 Y C 0.403 175.969 175.900 -0.555 0.000 0.967 93 Y CA -0.505 57.321 58.100 -0.457 0.000 1.255 93 Y CB 0.662 39.046 38.460 -0.126 0.000 1.103 93 Y HN 0.482 nan 8.280 nan 0.000 0.497 94 E N 1.668 121.220 120.200 -1.080 0.000 2.703 94 E HA 0.194 4.544 4.350 -0.000 0.000 0.214 94 E C -0.976 174.843 176.600 -1.300 0.000 0.944 94 E CA -0.274 55.182 56.400 -1.573 0.000 1.299 94 E CB 0.622 29.840 29.700 -0.802 0.000 1.189 94 E HN 0.334 nan 8.360 nan 0.000 0.597 95 D N 0.889 120.768 120.400 -0.867 0.000 2.552 95 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 95 D C -0.825 175.303 176.300 -0.287 0.000 1.139 95 D CA -0.280 53.482 54.000 -0.396 0.000 0.914 95 D CB 1.354 42.049 40.800 -0.176 0.000 1.461 95 D HN 0.003 nan 8.370 nan 0.000 0.462 96 D N 0.897 121.234 120.400 -0.105 0.000 2.704 96 D HA -0.117 4.523 4.640 -0.000 0.000 0.232 96 D C -2.111 174.160 176.300 -0.049 0.000 1.183 96 D CA 0.300 54.264 54.000 -0.059 0.000 0.647 96 D CB -0.907 39.861 40.800 -0.052 0.000 1.013 96 D HN 0.300 nan 8.370 nan 0.000 0.415 97 P HA 0.151 nan 4.420 nan 0.000 0.276 97 P C 0.116 177.434 177.300 0.029 0.000 1.244 97 P CA -0.359 62.742 63.100 0.001 0.000 0.801 97 P CB 1.171 32.786 31.700 -0.141 0.000 1.006 98 S N -0.125 115.622 115.700 0.079 0.000 2.672 98 S HA 0.402 4.872 4.470 -0.000 0.000 0.276 98 S C 1.604 176.216 174.600 0.019 0.000 1.207 98 S CA -0.091 58.144 58.200 0.057 0.000 1.002 98 S CB 0.601 63.855 63.200 0.090 0.000 0.998 98 S HN 0.559 nan 8.310 nan 0.000 0.542 99 G N -0.197 108.608 108.800 0.009 0.000 2.586 99 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.215 99 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.215 99 G C 0.225 175.119 174.900 -0.010 0.000 1.128 99 G CA 0.335 45.428 45.100 -0.011 0.000 0.774 99 G HN 0.792 nan 8.290 nan 0.000 0.543 100 D N 0.437 120.843 120.400 0.010 0.000 2.485 100 D HA 0.493 5.132 4.640 -0.000 0.000 0.229 100 D C 1.526 177.836 176.300 0.016 0.000 1.101 100 D CA -0.004 54.002 54.000 0.010 0.000 0.906 100 D CB 1.204 42.017 40.800 0.022 0.000 1.019 100 D HN 0.025 nan 8.370 nan 0.000 0.516 101 A N 3.582 126.398 122.820 -0.008 0.000 1.948 101 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 101 A C 1.937 179.525 177.584 0.007 0.000 1.177 101 A CA 1.598 53.630 52.037 -0.009 0.000 0.636 101 A CB -0.235 18.738 19.000 -0.046 0.000 0.815 101 A HN 0.524 nan 8.150 nan 0.000 0.449 102 Q N -0.359 119.442 119.800 0.002 0.000 2.167 102 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 102 Q C 1.968 177.980 176.000 0.021 0.000 0.970 102 Q CA 1.874 57.679 55.803 0.003 0.000 0.855 102 Q CB -0.575 28.162 28.738 -0.003 0.000 0.911 102 Q HN 0.566 nan 8.270 nan 0.000 0.438 103 A N 0.040 122.881 122.820 0.035 0.000 1.929 103 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 103 A C 1.811 179.446 177.584 0.084 0.000 1.176 103 A CA 1.429 53.499 52.037 0.055 0.000 0.628 103 A CB -0.658 18.380 19.000 0.063 0.000 0.816 103 A HN 0.608 nan 8.150 nan 0.000 0.444 104 N N -0.624 118.135 118.700 0.099 0.000 2.120 104 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 104 N C 1.620 177.153 175.510 0.038 0.000 1.024 104 N CA 1.712 54.845 53.050 0.139 0.000 0.852 104 N CB -0.240 38.367 38.487 0.200 0.000 1.003 104 N HN 0.430 nan 8.380 nan 0.000 0.424 105 T N 0.989 115.556 114.554 0.022 0.000 2.708 105 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 105 T C 1.494 176.202 174.700 0.014 0.000 1.037 105 T CA 1.075 63.171 62.100 -0.006 0.000 1.146 105 T CB -0.297 68.564 68.868 -0.010 0.000 0.865 105 T HN 0.238 nan 8.240 nan 0.000 0.435 106 N N 1.661 120.376 118.700 0.025 0.000 2.084 106 N HA -0.010 4.730 4.740 -0.000 0.000 0.190 106 N C 2.088 177.610 175.510 0.020 0.000 1.030 106 N CA 1.413 54.480 53.050 0.028 0.000 0.849 106 N CB -0.745 37.757 38.487 0.024 0.000 1.012 106 N HN 0.431 nan 8.380 nan 0.000 0.423 107 A N 0.221 123.049 122.820 0.013 0.000 1.933 107 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 107 A C 2.588 180.096 177.584 -0.127 0.000 1.175 107 A CA 1.251 53.233 52.037 -0.092 0.000 0.628 107 A CB -1.058 17.930 19.000 -0.019 0.000 0.814 107 A HN 0.442 nan 8.150 nan 0.000 0.444 108 C N -0.960 118.356 119.300 0.028 0.000 2.440 108 C HA -0.013 4.447 4.460 -0.000 0.000 0.278 108 C C 2.635 177.729 174.990 0.173 0.000 1.295 108 C CA 0.955 60.037 59.018 0.106 0.000 1.738 108 C CB -1.418 26.320 27.740 -0.004 0.000 1.987 108 C HN 0.634 nan 8.230 nan 0.000 0.492 109 L N 0.335 121.643 121.223 0.141 0.000 2.093 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 109 L C 2.817 179.818 176.870 0.219 0.000 1.085 109 L CA 1.214 56.194 54.840 0.233 0.000 0.755 109 L CB -0.555 41.607 42.059 0.173 0.000 0.904 109 L HN 0.217 nan 8.230 nan 0.000 0.435 110 R N 0.053 120.622 120.500 0.114 0.000 2.092 110 R HA -0.189 4.150 4.340 -0.000 0.000 0.231 110 R C 2.086 178.428 176.300 0.071 0.000 1.119 110 R CA 1.457 57.600 56.100 0.071 0.000 0.970 110 R CB -0.789 29.512 30.300 0.001 0.000 0.864 110 R HN 0.253 nan 8.270 nan 0.000 0.440 111 F N 0.198 120.102 119.950 -0.077 0.000 2.084 111 F HA -0.111 4.416 4.527 -0.000 0.000 0.296 111 F C 1.954 177.770 175.800 0.026 0.000 1.111 111 F CA 1.863 59.835 58.000 -0.047 0.000 1.224 111 F CB -0.133 38.845 39.000 -0.037 0.000 0.991 111 F HN -0.031 nan 8.300 nan 0.000 0.471 112 M N -0.349 119.416 119.600 0.275 0.000 2.213 112 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 112 M C 2.166 178.388 176.300 -0.129 0.000 1.062 112 M CA 1.607 56.899 55.300 -0.013 0.000 1.105 112 M CB -0.587 31.846 32.600 -0.280 0.000 1.385 112 M HN 0.229 nan 8.290 nan 0.000 0.417 113 Q N 0.759 120.629 119.800 0.117 0.000 2.119 113 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 113 Q C 1.795 177.848 176.000 0.088 0.000 0.972 113 Q CA 1.741 57.690 55.803 0.243 0.000 0.847 113 Q CB -0.233 28.661 28.738 0.259 0.000 0.903 113 Q HN 0.486 nan 8.270 nan 0.000 0.433 114 M N -0.936 118.656 119.600 -0.013 0.000 2.296 114 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 114 M C 1.709 177.967 176.300 -0.070 0.000 1.064 114 M CA 0.984 56.246 55.300 -0.063 0.000 1.109 114 M CB -0.037 32.474 32.600 -0.148 0.000 1.396 114 M HN 0.241 nan 8.290 nan 0.000 0.430 115 I N -0.459 120.049 120.570 -0.103 0.000 2.286 115 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 115 I C 2.574 178.751 176.117 0.101 0.000 1.104 115 I CA 1.027 62.300 61.300 -0.045 0.000 1.397 115 I CB -0.386 37.590 38.000 -0.041 0.000 1.072 115 I HN 0.217 nan 8.210 nan 0.000 0.417 116 A N 0.269 123.134 122.820 0.074 0.000 1.930 116 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 116 A C 1.913 179.567 177.584 0.117 0.000 1.175 116 A CA 1.739 53.855 52.037 0.132 0.000 0.627 116 A CB -0.473 18.666 19.000 0.230 0.000 0.815 116 A HN 0.340 nan 8.150 nan 0.000 0.443 117 D N 0.074 120.531 120.400 0.095 0.000 2.224 117 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 117 D C 1.887 178.219 176.300 0.053 0.000 0.965 117 D CA 1.232 55.271 54.000 0.065 0.000 0.852 117 D CB -0.179 40.651 40.800 0.050 0.000 0.947 117 D HN 0.448 nan 8.370 nan 0.000 0.494 118 A N -0.052 122.822 122.820 0.091 0.000 2.238 118 A HA 0.371 4.691 4.320 -0.000 0.000 0.208 118 A C 1.605 179.215 177.584 0.044 0.000 1.177 118 A CA 1.009 53.119 52.037 0.121 0.000 0.804 118 A CB -0.078 19.050 19.000 0.214 0.000 0.823 118 A HN 0.238 nan 8.150 nan 0.000 0.482 119 G N -2.325 106.472 108.800 -0.006 0.000 2.141 119 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.195 119 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.195 119 G C -0.297 174.371 174.900 -0.387 0.000 1.012 119 G CA 0.153 45.124 45.100 -0.214 0.000 0.696 119 G HN 0.452 nan 8.290 nan 0.000 0.508 120 Y N -0.802 119.483 120.300 -0.025 0.000 2.633 120 Y HA 0.711 5.260 4.550 -0.001 0.000 0.339 120 Y C 0.383 176.268 175.900 -0.024 0.000 1.045 120 Y CA -1.447 56.635 58.100 -0.031 0.000 1.098 120 Y CB 1.086 39.544 38.460 -0.002 0.000 1.296 120 Y HN -0.129 nan 8.280 nan 0.000 0.494 121 K N 3.645 124.111 120.400 0.110 0.000 2.267 121 K HA 0.304 4.624 4.320 -0.000 0.000 0.282 121 K C -2.837 173.883 176.600 0.201 0.000 1.078 121 K CA -1.875 54.454 56.287 0.070 0.000 0.903 121 K CB 0.869 33.272 32.500 -0.161 0.000 1.111 121 K HN 0.338 nan 8.250 nan 0.000 0.475 122 P HA 0.261 nan 4.420 nan 0.000 0.275 122 P C -0.342 177.051 177.300 0.155 0.000 1.227 122 P CA -0.324 62.823 63.100 0.078 0.000 0.781 122 P CB 1.013 32.553 31.700 -0.267 0.000 0.906 123 I N 2.968 123.700 120.570 0.269 0.000 2.582 123 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 123 I C -0.629 175.720 176.117 0.387 0.000 1.066 123 I CA -0.988 60.488 61.300 0.293 0.000 1.053 123 I CB 1.852 40.035 38.000 0.306 0.000 1.241 123 I HN 0.403 nan 8.210 nan 0.000 0.421 124 Y N 7.403 127.857 120.300 0.256 0.000 2.342 124 Y HA 0.426 4.975 4.550 -0.000 0.000 0.338 124 Y C -1.250 174.807 175.900 0.262 0.000 0.965 124 Y CA -0.642 57.604 58.100 0.243 0.000 1.159 124 Y CB 0.962 39.539 38.460 0.194 0.000 1.157 124 Y HN 0.505 nan 8.280 nan 0.000 0.486 125 Y N 5.616 125.647 120.300 -0.449 0.000 2.360 125 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 125 Y C -0.416 175.014 175.900 -0.782 0.000 1.039 125 Y CA -0.126 57.658 58.100 -0.527 0.000 1.109 125 Y CB 1.482 39.584 38.460 -0.597 0.000 1.201 125 Y HN 0.756 nan 8.280 nan 0.000 0.458 126 S N 3.248 117.982 115.700 -1.610 0.000 2.682 126 S HA 0.443 4.913 4.470 -0.000 0.000 0.280 126 S C -2.349 171.679 174.600 -0.954 0.000 1.207 126 S CA -0.623 56.891 58.200 -1.145 0.000 0.987 126 S CB 0.001 62.927 63.200 -0.457 0.000 1.263 126 S HN 0.544 nan 8.310 nan 0.000 0.494 127 Y N 2.065 122.099 120.300 -0.443 0.000 2.468 127 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 127 Y C 1.296 177.126 175.900 -0.116 0.000 1.021 127 Y CA -0.676 57.251 58.100 -0.288 0.000 1.079 127 Y CB 1.414 39.719 38.460 -0.258 0.000 1.226 127 Y HN 0.800 nan 8.280 nan 0.000 0.460 128 K N 2.799 123.193 120.400 -0.011 0.000 1.991 128 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 128 K C -0.988 175.644 176.600 0.054 0.000 1.049 128 K CA 1.912 58.174 56.287 -0.043 0.000 0.932 128 K CB -1.058 31.363 32.500 -0.131 0.000 0.717 128 K HN 0.479 nan 8.250 nan 0.000 0.441 129 P HA -0.210 nan 4.420 nan 0.000 0.215 129 P C 1.495 178.884 177.300 0.149 0.000 1.153 129 P CA 1.396 64.553 63.100 0.095 0.000 0.853 129 P CB -0.225 31.503 31.700 0.047 0.000 0.788 130 F N 1.112 121.070 119.950 0.013 0.000 2.134 130 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 130 F C 2.101 177.938 175.800 0.061 0.000 1.097 130 F CA 1.920 59.918 58.000 -0.003 0.000 1.264 130 F CB -0.928 38.038 39.000 -0.058 0.000 1.001 130 F HN -0.145 nan 8.300 nan 0.000 0.479 131 T N -1.302 113.438 114.554 0.310 0.000 2.821 131 T HA -0.243 4.106 4.350 -0.000 0.000 0.267 131 T C 1.618 176.395 174.700 0.128 0.000 1.046 131 T CA 1.801 64.058 62.100 0.262 0.000 1.139 131 T CB -0.596 68.437 68.868 0.275 0.000 0.871 131 T HN 0.470 nan 8.240 nan 0.000 0.454 132 H N 1.582 120.665 119.070 0.022 0.000 2.387 132 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 132 H C 1.683 176.994 175.328 -0.029 0.000 1.090 132 H CA 1.552 57.609 56.048 0.015 0.000 1.332 132 H CB -0.148 29.614 29.762 -0.000 0.000 1.386 132 H HN 0.242 nan 8.280 nan 0.000 0.516 133 D N -0.823 119.487 120.400 -0.151 0.000 2.271 133 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 133 D C 0.927 177.071 176.300 -0.259 0.000 0.967 133 D CA 0.525 54.380 54.000 -0.241 0.000 0.867 133 D CB 0.107 40.801 40.800 -0.177 0.000 0.960 133 D HN 0.508 nan 8.370 nan 0.000 0.509 134 N N 0.345 118.858 118.700 -0.312 0.000 2.197 134 N HA 0.057 4.797 4.740 -0.000 0.000 0.201 134 N C 0.512 175.980 175.510 -0.071 0.000 1.148 134 N CA 0.179 53.068 53.050 -0.269 0.000 0.883 134 N CB 2.326 40.460 38.487 -0.587 0.000 1.012 134 N HN 0.115 nan 8.380 nan 0.000 0.507 135 V N -2.596 117.300 119.914 -0.029 0.000 3.202 135 V HA 0.493 4.612 4.120 -0.000 0.000 0.306 135 V C -1.534 174.567 176.094 0.011 0.000 1.283 135 V CA -1.004 61.307 62.300 0.020 0.000 1.065 135 V CB 2.648 34.508 31.823 0.061 0.000 1.079 135 V HN -0.255 nan 8.190 nan 0.000 0.448 136 D N 0.277 120.673 120.400 -0.007 0.000 2.479 136 D HA 0.289 4.929 4.640 -0.000 0.000 0.247 136 D C 0.660 176.934 176.300 -0.044 0.000 1.119 136 D CA -0.364 53.622 54.000 -0.024 0.000 0.922 136 D CB 0.786 41.551 40.800 -0.058 0.000 1.014 136 D HN 0.792 nan 8.370 nan 0.000 0.510 137 Y N 2.071 122.316 120.300 -0.091 0.000 2.315 137 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 137 Y C 1.637 177.499 175.900 -0.064 0.000 1.154 137 Y CA 1.143 59.162 58.100 -0.136 0.000 1.229 137 Y CB -0.060 38.339 38.460 -0.100 0.000 0.980 137 Y HN 0.174 nan 8.280 nan 0.000 0.540 138 Q N 1.087 120.474 119.800 -0.689 0.000 2.084 138 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 138 Q C 2.165 178.026 176.000 -0.231 0.000 0.978 138 Q CA 1.844 57.319 55.803 -0.547 0.000 0.844 138 Q CB -0.440 28.019 28.738 -0.465 0.000 0.898 138 Q HN 0.746 nan 8.270 nan 0.000 0.426 139 Q N -0.207 119.495 119.800 -0.162 0.000 2.291 139 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 139 Q C 1.995 177.964 176.000 -0.051 0.000 0.976 139 Q CA 0.617 56.365 55.803 -0.092 0.000 0.875 139 Q CB 0.055 28.753 28.738 -0.067 0.000 0.927 139 Q HN 0.391 nan 8.270 nan 0.000 0.450 140 I N -0.144 120.407 120.570 -0.031 0.000 2.400 140 I HA -0.213 3.956 4.170 -0.000 0.000 0.248 140 I C 1.889 178.079 176.117 0.122 0.000 1.109 140 I CA 0.681 62.027 61.300 0.076 0.000 1.425 140 I CB -0.007 38.009 38.000 0.026 0.000 1.094 140 I HN 0.194 nan 8.210 nan 0.000 0.425 141 L N 0.618 121.877 121.223 0.060 0.000 2.141 141 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 141 L C 2.796 179.676 176.870 0.016 0.000 1.094 141 L CA 1.043 55.932 54.840 0.082 0.000 0.763 141 L CB -0.685 41.408 42.059 0.056 0.000 0.908 141 L HN 0.227 nan 8.230 nan 0.000 0.437 142 A N -0.476 122.317 122.820 -0.045 0.000 2.019 142 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 142 A C 2.172 179.675 177.584 -0.135 0.000 1.164 142 A CA 1.469 53.460 52.037 -0.076 0.000 0.644 142 A CB -0.220 18.729 19.000 -0.084 0.000 0.805 142 A HN 0.520 nan 8.150 nan 0.000 0.449 143 Q N -2.514 117.149 119.800 -0.228 0.000 2.392 143 Q HA 0.245 4.585 4.340 -0.000 0.000 0.219 143 Q C -0.805 174.715 176.000 -0.799 0.000 0.895 143 Q CA 0.225 55.699 55.803 -0.548 0.000 0.929 143 Q CB 0.561 28.850 28.738 -0.748 0.000 1.077 143 Q HN 0.669 nan 8.270 nan 0.000 0.532 144 F N 1.031 121.016 119.950 0.058 0.000 2.824 144 F HA 0.371 4.898 4.527 -0.000 0.000 0.375 144 F C -2.464 173.387 175.800 0.085 0.000 1.190 144 F CA -2.457 55.593 58.000 0.083 0.000 1.180 144 F CB 1.372 40.441 39.000 0.116 0.000 1.477 144 F HN -0.203 nan 8.300 nan 0.000 0.542 145 P HA 0.017 nan 4.420 nan 0.000 0.267 145 P C -0.290 177.109 177.300 0.164 0.000 1.200 145 P CA 0.264 63.449 63.100 0.142 0.000 0.772 145 P CB 0.344 32.103 31.700 0.098 0.000 0.855 146 N N -0.043 118.747 118.700 0.150 0.000 2.699 146 N HA -0.196 4.543 4.740 -0.000 0.000 0.256 146 N C -0.074 175.504 175.510 0.113 0.000 0.993 146 N CA 0.605 53.736 53.050 0.134 0.000 0.759 146 N CB -1.071 37.484 38.487 0.114 0.000 0.906 146 N HN 0.444 nan 8.380 nan 0.000 0.541 147 S N -1.455 114.344 115.700 0.164 0.000 2.593 147 S HA 0.262 4.732 4.470 -0.000 0.000 0.236 147 S C 0.335 175.042 174.600 0.178 0.000 0.991 147 S CA -0.609 57.682 58.200 0.151 0.000 0.963 147 S CB 0.526 63.871 63.200 0.243 0.000 0.865 147 S HN 0.256 nan 8.310 nan 0.000 0.488 148 L N 1.970 123.312 121.223 0.199 0.000 2.334 148 L HA 0.511 4.850 4.340 -0.000 0.000 0.277 148 L C -0.594 176.468 176.870 0.321 0.000 1.075 148 L CA -0.619 54.394 54.840 0.288 0.000 0.804 148 L CB 0.780 42.996 42.059 0.261 0.000 1.174 148 L HN 0.425 nan 8.230 nan 0.000 0.438 149 W N 5.917 127.327 121.300 0.184 0.000 2.517 149 W HA 0.543 5.203 4.660 -0.000 0.000 0.301 149 W C -1.704 174.916 176.519 0.169 0.000 1.002 149 W CA -1.275 56.264 57.345 0.325 0.000 1.415 149 W CB 0.570 30.364 29.460 0.557 0.000 1.275 149 W HN 0.142 nan 8.180 nan 0.000 0.413 150 I N 4.440 125.172 120.570 0.268 0.000 2.525 150 I HA 0.667 4.836 4.170 -0.000 0.000 0.301 150 I C 0.489 176.571 176.117 -0.058 0.000 0.992 150 I CA -0.741 60.484 61.300 -0.125 0.000 1.162 150 I CB 1.747 39.668 38.000 -0.133 0.000 1.332 150 I HN 0.465 nan 8.210 nan 0.000 0.458 151 A N 3.651 126.181 122.820 -0.482 0.000 2.312 151 A HA 0.885 5.205 4.320 -0.000 0.000 0.326 151 A C -0.001 177.412 177.584 -0.285 0.000 1.172 151 A CA -0.239 51.556 52.037 -0.402 0.000 0.821 151 A CB 0.763 19.121 19.000 -1.070 0.000 1.166 151 A HN 0.899 nan 8.150 nan 0.000 0.493 152 G N 0.766 109.608 108.800 0.070 0.000 2.029 152 G HA2 0.448 4.407 3.960 -0.000 0.000 0.293 152 G HA3 0.448 4.407 3.960 -0.000 0.000 0.293 152 G C -0.333 174.849 174.900 0.469 0.000 1.362 152 G CA -0.324 44.857 45.100 0.136 0.000 1.226 152 G HN 0.684 nan 8.290 nan 0.000 0.599 153 Y N 2.076 122.507 120.300 0.218 0.000 2.389 153 Y HA 0.278 4.828 4.550 -0.000 0.000 0.292 153 Y C 2.294 178.235 175.900 0.068 0.000 1.117 153 Y CA 0.080 58.269 58.100 0.149 0.000 1.195 153 Y CB 0.393 38.892 38.460 0.065 0.000 1.076 153 Y HN 0.878 nan 8.280 nan 0.000 0.548 154 G N 1.568 110.426 108.800 0.096 0.000 2.609 154 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.288 154 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.288 154 G C 0.678 175.413 174.900 -0.275 0.000 1.211 154 G CA 0.517 45.421 45.100 -0.327 0.000 0.963 154 G HN 0.214 nan 8.290 nan 0.000 0.541 155 L N 1.347 122.380 121.223 -0.317 0.000 2.313 155 L HA 0.215 4.554 4.340 -0.000 0.000 0.214 155 L C 1.589 178.435 176.870 -0.041 0.000 1.119 155 L CA 1.176 55.925 54.840 -0.151 0.000 0.809 155 L CB -0.460 41.531 42.059 -0.113 0.000 0.933 155 L HN 0.800 nan 8.230 nan 0.000 0.449 156 N N 1.205 119.909 118.700 0.007 0.000 2.740 156 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 156 N C 0.028 175.507 175.510 -0.052 0.000 1.062 156 N CA 0.474 53.527 53.050 0.004 0.000 0.704 156 N CB -0.454 38.059 38.487 0.042 0.000 0.968 156 N HN 0.617 nan 8.380 nan 0.000 0.547 157 D N -0.927 119.454 120.400 -0.033 0.000 2.319 157 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 157 D C 1.418 177.681 176.300 -0.062 0.000 1.094 157 D CA 0.692 54.667 54.000 -0.040 0.000 0.856 157 D CB 0.001 40.793 40.800 -0.014 0.000 0.915 157 D HN 0.482 nan 8.370 nan 0.000 0.517 158 G N -0.437 108.310 108.800 -0.088 0.000 2.157 158 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 158 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 158 G C 0.394 175.287 174.900 -0.012 0.000 0.982 158 G CA 0.440 45.468 45.100 -0.119 0.000 0.650 158 G HN 0.900 nan 8.290 nan 0.000 0.527 159 T N -2.559 112.005 114.554 0.018 0.000 2.916 159 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 159 T C -0.000 174.589 174.700 -0.185 0.000 1.064 159 T CA 0.288 62.359 62.100 -0.049 0.000 1.011 159 T CB 2.108 70.952 68.868 -0.041 0.000 1.152 159 T HN 1.739 nan 8.240 nan 0.000 0.510 160 A N 2.401 124.872 122.820 -0.583 0.000 2.350 160 A HA 0.539 4.859 4.320 -0.000 0.000 0.293 160 A C -0.014 177.589 177.584 0.030 0.000 1.231 160 A CA -0.727 50.940 52.037 -0.617 0.000 0.883 160 A CB -0.543 17.871 19.000 -0.978 0.000 1.133 160 A HN 0.708 nan 8.150 nan 0.000 0.533 161 N N 2.892 121.803 118.700 0.353 0.000 2.626 161 N HA 0.152 4.892 4.740 -0.000 0.000 0.242 161 N C 0.065 175.947 175.510 0.620 0.000 1.005 161 N CA -0.363 52.961 53.050 0.457 0.000 0.905 161 N CB 0.902 39.654 38.487 0.442 0.000 1.128 161 N HN 0.617 nan 8.380 nan 0.000 0.512 162 F N 2.048 122.203 119.950 0.342 0.000 2.236 162 F HA -0.198 4.329 4.527 -0.000 0.000 0.302 162 F C 2.203 178.064 175.800 0.103 0.000 1.073 162 F CA 1.535 59.638 58.000 0.172 0.000 1.336 162 F CB 0.308 39.308 39.000 -0.000 0.000 1.040 162 F HN 0.553 nan 8.300 nan 0.000 0.507 163 E N -0.910 119.375 120.200 0.141 0.000 2.160 163 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 163 E C 0.708 177.082 176.600 -0.377 0.000 0.991 163 E CA 1.384 57.695 56.400 -0.148 0.000 0.810 163 E CB -0.282 29.314 29.700 -0.174 0.000 0.742 163 E HN 0.571 nan 8.360 nan 0.000 0.466 164 Y N -0.577 119.746 120.300 0.039 0.000 2.756 164 Y HA 0.181 4.731 4.550 -0.001 0.000 0.300 164 Y C -0.390 175.458 175.900 -0.087 0.000 1.113 164 Y CA -0.797 57.312 58.100 0.016 0.000 1.291 164 Y CB 0.020 38.561 38.460 0.136 0.000 1.175 164 Y HN -0.003 nan 8.280 nan 0.000 0.534 165 F N 3.593 123.267 119.950 -0.460 0.000 2.472 165 F HA 0.427 4.953 4.527 -0.001 0.000 0.364 165 F C -2.234 173.179 175.800 -0.644 0.000 1.090 165 F CA -3.605 53.837 58.000 -0.930 0.000 1.188 165 F CB 0.576 38.690 39.000 -1.476 0.000 1.105 165 F HN -0.051 nan 8.300 nan 0.000 0.536 166 P HA 0.015 nan 4.420 nan 0.000 0.261 166 P C -1.116 175.591 177.300 -0.988 0.000 1.183 166 P CA 0.196 62.740 63.100 -0.926 0.000 0.761 166 P CB 0.330 31.577 31.700 -0.755 0.000 0.785 167 S N 4.324 119.717 115.700 -0.510 0.000 2.399 167 S HA 0.717 5.186 4.470 -0.000 0.000 0.301 167 S C -0.144 174.321 174.600 -0.224 0.000 1.093 167 S CA -0.625 57.395 58.200 -0.300 0.000 1.077 167 S CB -0.115 62.978 63.200 -0.178 0.000 0.980 167 S HN 0.325 nan 8.310 nan 0.000 0.494 168 M N 2.175 121.677 119.600 -0.163 0.000 2.562 168 M HA 0.324 4.804 4.480 -0.000 0.000 0.281 168 M C -1.583 174.757 176.300 0.067 0.000 1.195 168 M CA -0.652 54.588 55.300 -0.100 0.000 0.888 168 M CB 2.192 34.583 32.600 -0.348 0.000 1.731 168 M HN 0.502 nan 8.290 nan 0.000 0.493 169 D N 0.462 121.006 120.400 0.241 0.000 2.358 169 D HA 0.380 5.019 4.640 -0.000 0.000 0.244 169 D C 1.065 177.523 176.300 0.265 0.000 1.163 169 D CA 0.997 55.144 54.000 0.244 0.000 0.945 169 D CB 0.953 41.893 40.800 0.233 0.000 1.152 169 D HN 0.957 nan 8.370 nan 0.000 0.451 170 G N 0.518 109.444 108.800 0.210 0.000 2.203 170 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.263 170 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.263 170 G C 0.342 175.355 174.900 0.189 0.000 1.012 170 G CA -0.081 45.138 45.100 0.199 0.000 0.749 170 G HN 0.482 nan 8.290 nan 0.000 0.512 171 I N -0.031 120.655 120.570 0.193 0.000 2.379 171 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 171 I C 1.553 177.805 176.117 0.226 0.000 1.063 171 I CA -0.161 61.268 61.300 0.215 0.000 1.351 171 I CB 1.083 39.225 38.000 0.237 0.000 1.410 171 I HN 0.272 nan 8.210 nan 0.000 0.505 172 R N 6.369 126.952 120.500 0.138 0.000 2.105 172 R HA 0.087 4.427 4.340 -0.000 0.000 0.214 172 R C -0.314 176.085 176.300 0.164 0.000 1.091 172 R CA 0.590 56.675 56.100 -0.025 0.000 1.007 172 R CB 0.535 30.562 30.300 -0.455 0.000 0.912 172 R HN 0.484 nan 8.270 nan 0.000 0.450 173 W N -0.610 120.890 121.300 0.332 0.000 2.844 173 W HA 0.281 4.941 4.660 -0.000 0.000 0.340 173 W C -1.242 175.650 176.519 0.622 0.000 1.093 173 W CA -1.617 55.944 57.345 0.359 0.000 1.212 173 W CB 0.662 30.162 29.460 0.067 0.000 1.422 173 W HN 0.019 nan 8.180 nan 0.000 0.515 174 W N 4.248 125.904 121.300 0.595 0.000 2.499 174 W HA 0.416 5.076 4.660 -0.000 0.000 0.320 174 W C -0.662 176.104 176.519 0.412 0.000 1.010 174 W CA -1.432 56.230 57.345 0.528 0.000 1.267 174 W CB 1.023 30.843 29.460 0.599 0.000 1.316 174 W HN 0.369 nan 8.180 nan 0.000 0.431 175 Q N 5.234 125.290 119.800 0.427 0.000 2.369 175 Q HA 0.011 4.351 4.340 -0.000 0.000 0.247 175 Q C 0.388 176.253 176.000 -0.225 0.000 1.083 175 Q CA -0.127 55.711 55.803 0.057 0.000 0.905 175 Q CB 0.351 29.266 28.738 0.294 0.000 1.305 175 Q HN 0.696 nan 8.270 nan 0.000 0.465 176 Y N 1.350 121.206 120.300 -0.740 0.000 2.511 176 Y HA 0.393 4.943 4.550 -0.001 0.000 0.279 176 Y C 0.161 175.884 175.900 -0.294 0.000 1.157 176 Y CA -0.322 57.275 58.100 -0.839 0.000 1.300 176 Y CB 0.518 38.069 38.460 -1.514 0.000 1.052 176 Y HN 0.327 nan 8.280 nan 0.000 0.529 177 S N -0.664 114.721 115.700 -0.524 0.000 2.595 177 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 177 S C -0.057 173.976 174.600 -0.946 0.000 1.145 177 S CA -0.157 57.624 58.200 -0.699 0.000 0.825 177 S CB 0.744 63.739 63.200 -0.341 0.000 1.107 177 S HN 0.486 nan 8.310 nan 0.000 0.461 178 S N 1.821 116.942 115.700 -0.965 0.000 2.817 178 S HA 0.209 4.679 4.470 -0.000 0.000 0.262 178 S C 1.222 175.563 174.600 -0.432 0.000 1.051 178 S CA 0.117 57.934 58.200 -0.639 0.000 1.185 178 S CB -0.400 62.463 63.200 -0.563 0.000 1.152 178 S HN 0.623 nan 8.310 nan 0.000 0.653 179 N N 3.815 122.266 118.700 -0.417 0.000 2.067 179 N HA -0.128 4.611 4.740 -0.000 0.000 0.190 179 N C -1.112 174.233 175.510 -0.274 0.000 1.013 179 N CA 3.032 55.911 53.050 -0.284 0.000 0.892 179 N CB -1.294 37.042 38.487 -0.252 0.000 1.067 179 N HN 0.355 nan 8.380 nan 0.000 0.641 180 P HA 0.095 nan 4.420 nan 0.000 0.213 180 P C -0.051 177.139 177.300 -0.182 0.000 1.169 180 P CA 1.242 64.190 63.100 -0.254 0.000 0.885 180 P CB -0.013 31.513 31.700 -0.289 0.000 0.779 181 F N -3.266 116.586 119.950 -0.163 0.000 2.675 181 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 181 F C -0.824 174.846 175.800 -0.218 0.000 1.106 181 F CA -1.875 56.020 58.000 -0.176 0.000 0.970 181 F CB -0.052 38.864 39.000 -0.140 0.000 1.385 181 F HN -0.418 nan 8.300 nan 0.000 0.489 182 D N 1.752 122.175 120.400 0.039 0.000 2.401 182 D HA 0.223 4.863 4.640 -0.000 0.000 0.254 182 D C -0.684 175.538 176.300 -0.130 0.000 1.192 182 D CA 0.270 54.207 54.000 -0.105 0.000 0.885 182 D CB 0.863 41.659 40.800 -0.007 0.000 1.147 182 D HN 0.460 nan 8.370 nan 0.000 0.478 183 K N 2.673 122.791 120.400 -0.470 0.000 2.221 183 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 183 K C -0.231 175.746 176.600 -1.039 0.000 0.944 183 K CA -0.825 55.025 56.287 -0.729 0.000 0.823 183 K CB 1.773 33.651 32.500 -1.037 0.000 1.113 183 K HN 0.295 nan 8.250 nan 0.000 0.431 184 N N 2.444 120.571 118.700 -0.955 0.000 2.284 184 N HA 0.476 5.216 4.740 -0.000 0.000 0.289 184 N C -1.362 173.784 175.510 -0.608 0.000 1.179 184 N CA -0.621 51.862 53.050 -0.945 0.000 0.774 184 N CB 2.546 39.992 38.487 -1.736 0.000 1.548 184 N HN 0.429 nan 8.380 nan 0.000 0.473 185 I N 0.948 121.418 120.570 -0.167 0.000 2.647 185 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 185 I C -0.909 175.365 176.117 0.262 0.000 1.078 185 I CA -0.854 60.515 61.300 0.114 0.000 1.048 185 I CB 1.966 40.142 38.000 0.293 0.000 1.239 185 I HN 0.124 nan 8.210 nan 0.000 0.421 186 V N 7.700 127.784 119.914 0.283 0.000 2.546 186 V HA 0.136 4.255 4.120 -0.000 0.000 0.284 186 V C 0.526 176.871 176.094 0.419 0.000 1.050 186 V CA -0.211 62.364 62.300 0.459 0.000 0.981 186 V CB 1.423 33.480 31.823 0.390 0.000 0.990 186 V HN 0.661 nan 8.190 nan 0.000 0.474 187 L N 4.963 126.458 121.223 0.453 0.000 2.575 187 L HA 0.401 4.741 4.340 -0.000 0.000 0.228 187 L C 0.206 177.239 176.870 0.271 0.000 1.075 187 L CA 1.045 56.091 54.840 0.344 0.000 0.867 187 L CB -0.042 42.238 42.059 0.368 0.000 1.097 187 L HN 0.424 nan 8.230 nan 0.000 0.485 188 L N -1.108 120.276 121.223 0.269 0.000 2.370 188 L HA 0.431 4.770 4.340 -0.000 0.000 0.266 188 L C -0.712 176.293 176.870 0.225 0.000 1.002 188 L CA -1.002 53.964 54.840 0.210 0.000 0.818 188 L CB 1.940 44.098 42.059 0.165 0.000 1.325 188 L HN -0.152 nan 8.230 nan 0.000 0.418 189 D N 0.900 121.414 120.400 0.190 0.000 2.368 189 D HA 0.084 4.724 4.640 -0.000 0.000 0.240 189 D C -0.531 175.893 176.300 0.207 0.000 1.169 189 D CA -0.067 54.046 54.000 0.188 0.000 0.906 189 D CB 0.876 41.762 40.800 0.143 0.000 1.187 189 D HN 0.353 nan 8.370 nan 0.000 0.435 190 D N 1.055 121.595 120.400 0.233 0.000 2.368 190 D HA 0.042 4.681 4.640 -0.000 0.000 0.240 190 D C 0.614 177.014 176.300 0.167 0.000 1.169 190 D CA 0.070 54.228 54.000 0.264 0.000 0.906 190 D CB 0.662 41.629 40.800 0.279 0.000 1.187 190 D HN 0.148 nan 8.370 nan 0.000 0.435 191 E N 0.383 120.668 120.200 0.142 0.000 2.371 191 E HA 0.415 4.765 4.350 -0.000 0.000 0.257 191 E C 0.180 176.816 176.600 0.060 0.000 1.134 191 E CA -0.046 56.410 56.400 0.092 0.000 0.919 191 E CB 0.511 30.260 29.700 0.082 0.000 1.025 191 E HN 0.579 nan 8.360 nan 0.000 0.438 192 E N -0.769 119.460 120.200 0.049 0.000 3.364 192 E HA 0.331 4.680 4.350 -0.000 0.000 0.305 192 E C -0.427 176.191 176.600 0.029 0.000 1.141 192 E CA 0.243 56.663 56.400 0.032 0.000 1.079 192 E CB -0.958 nan 29.700 nan 0.000 1.343 192 E HN 0.538 nan 8.360 nan 0.000 0.391 193 D N -0.128 120.289 120.400 0.028 0.000 2.343 193 D HA 0.629 5.269 4.640 -0.000 0.000 0.255 193 D C 0.751 177.062 176.300 0.018 0.000 1.187 193 D CA 1.463 55.479 54.000 0.026 0.000 0.875 193 D CB 0.007 nan 40.800 nan 0.000 1.136 193 D HN 1.397 nan 8.370 nan 0.000 0.469 194 D N -1.005 119.406 120.400 0.018 0.000 5.160 194 D HA 0.445 5.085 4.640 -0.000 0.000 0.155 194 D C 1.556 177.864 176.300 0.014 0.000 0.820 194 D CA 1.164 55.172 54.000 0.014 0.000 0.950 194 D CB -1.547 nan 40.800 nan 0.000 0.871 194 D HN 1.842 nan 8.370 nan 0.000 0.598 195 K N -0.803 119.603 120.400 0.010 0.000 3.491 195 K HA 0.360 4.680 4.320 -0.000 0.000 0.271 195 K C -0.254 176.356 176.600 0.016 0.000 0.852 195 K CA 2.725 59.017 56.287 0.009 0.000 0.651 195 K CB -2.655 nan 32.500 nan 0.000 1.568 195 K HN 2.060 nan 8.250 nan 0.000 0.452 196 P HA 0.711 nan 4.420 nan 0.000 0.273 196 P C 0.568 177.886 177.300 0.029 0.000 1.250 196 P CA 1.308 64.423 63.100 0.025 0.000 0.793 196 P CB 0.157 nan 31.700 nan 0.000 1.011 197 K N -1.550 118.875 120.400 0.041 0.000 1.209 197 K HA 0.111 4.431 4.320 -0.000 0.000 0.657 197 K C 0.547 177.181 176.600 0.057 0.000 2.545 197 K CA 1.681 57.997 56.287 0.049 0.000 1.858 197 K CB -2.668 nan 32.500 nan 0.000 2.729 197 K HN 1.745 nan 8.250 nan 0.000 0.249 198 T N -3.546 111.055 114.554 0.078 0.000 2.633 198 T HA 0.832 5.182 4.350 -0.000 0.000 0.262 198 T C 0.859 175.610 174.700 0.086 0.000 0.920 198 T CA 0.369 62.524 62.100 0.091 0.000 1.062 198 T CB 1.866 70.832 68.868 0.163 0.000 1.390 198 T HN 2.175 nan 8.240 nan 0.000 0.549 199 A N -0.243 122.655 122.820 0.130 0.000 2.842 199 A HA 0.800 5.119 4.320 -0.000 0.000 0.298 199 A C 0.767 178.413 177.584 0.103 0.000 1.293 199 A CA 0.212 52.304 52.037 0.091 0.000 0.959 199 A CB -1.121 17.913 19.000 0.056 0.000 1.119 199 A HN 1.634 nan 8.150 nan 0.000 0.564 200 G N -1.436 107.382 108.800 0.031 0.000 2.323 200 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 200 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 200 G C -1.079 173.504 174.900 -0.527 0.000 1.278 200 G CA -0.139 44.682 45.100 -0.465 0.000 0.860 200 G HN 0.258 nan 8.290 nan 0.000 0.504 201 T N 0.314 114.332 114.554 -0.894 0.000 2.886 201 T HA 0.519 4.868 4.350 -0.000 0.000 0.292 201 T C -1.106 173.244 174.700 -0.583 0.000 1.012 201 T CA -0.139 61.669 62.100 -0.486 0.000 0.982 201 T CB 1.406 70.091 68.868 -0.304 0.000 1.018 201 T HN 0.448 nan 8.240 nan 0.000 0.451 202 W N 2.936 124.172 121.300 -0.106 0.000 2.238 202 W HA 0.448 5.107 4.660 -0.000 0.000 0.321 202 W C 0.569 177.083 176.519 -0.009 0.000 1.293 202 W CA -0.497 56.877 57.345 0.047 0.000 1.204 202 W CB 0.705 30.270 29.460 0.176 0.000 1.167 202 W HN 0.088 nan 8.180 nan 0.000 0.553 203 K N 3.421 123.875 120.400 0.090 0.000 2.345 203 K HA 0.279 4.599 4.320 -0.000 0.000 0.255 203 K C -0.932 175.626 176.600 -0.069 0.000 0.934 203 K CA -0.999 55.173 56.287 -0.193 0.000 0.801 203 K CB 2.117 34.081 32.500 -0.894 0.000 1.137 203 K HN 0.537 nan 8.250 nan 0.000 0.424 204 Q N 2.065 121.639 119.800 -0.377 0.000 2.306 204 Q HA 0.370 4.710 4.340 -0.000 0.000 0.265 204 Q C -1.300 174.521 176.000 -0.300 0.000 1.022 204 Q CA -0.453 54.856 55.803 -0.824 0.000 0.853 204 Q CB 1.578 29.272 28.738 -1.740 0.000 1.327 204 Q HN 0.762 nan 8.270 nan 0.000 0.449 205 D N -0.477 119.798 120.400 -0.208 0.000 2.725 205 D HA 0.025 4.664 4.640 -0.000 0.000 0.292 205 D C 0.087 176.330 176.300 -0.094 0.000 1.288 205 D CA -0.223 53.734 54.000 -0.072 0.000 0.784 205 D CB 0.323 41.169 40.800 0.076 0.000 1.308 205 D HN 0.407 nan 8.370 nan 0.000 0.429 206 S N -0.366 115.285 115.700 -0.081 0.000 2.409 206 S HA -0.310 4.160 4.470 -0.000 0.000 0.237 206 S C 1.224 175.740 174.600 -0.140 0.000 1.060 206 S CA 2.100 60.243 58.200 -0.095 0.000 1.052 206 S CB -0.439 62.713 63.200 -0.080 0.000 0.871 206 S HN 0.487 nan 8.310 nan 0.000 0.465 207 K N 0.420 120.690 120.400 -0.217 0.000 2.426 207 K HA 0.342 4.662 4.320 -0.000 0.000 0.193 207 K C 1.126 177.458 176.600 -0.447 0.000 1.028 207 K CA 0.327 56.346 56.287 -0.446 0.000 1.047 207 K CB 0.293 32.310 32.500 -0.805 0.000 0.821 207 K HN 0.536 nan 8.250 nan 0.000 0.513 208 G N 0.655 109.382 108.800 -0.121 0.000 2.265 208 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.246 208 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.246 208 G C -1.955 173.156 174.900 0.352 0.000 1.299 208 G CA -1.065 44.117 45.100 0.137 0.000 1.117 208 G HN 0.151 nan 8.290 nan 0.000 0.485 209 W N 1.498 123.115 121.300 0.529 0.000 2.573 209 W HA 0.775 5.435 4.660 -0.001 0.000 0.326 209 W C 0.125 176.983 176.519 0.566 0.000 1.049 209 W CA -0.417 57.227 57.345 0.499 0.000 1.220 209 W CB 1.341 30.987 29.460 0.311 0.000 1.373 209 W HN 0.759 nan 8.180 nan 0.000 0.507 210 W N 2.862 124.426 121.300 0.440 0.000 2.962 210 W HA 0.703 5.362 4.660 -0.001 0.000 0.341 210 W C -2.207 174.455 176.519 0.239 0.000 1.155 210 W CA -2.109 55.330 57.345 0.156 0.000 1.165 210 W CB 0.471 29.665 29.460 -0.443 0.000 1.435 210 W HN 0.318 nan 8.180 nan 0.000 0.546 211 F N 3.452 123.328 119.950 -0.123 0.000 2.402 211 F HA 0.482 5.009 4.527 -0.001 0.000 0.355 211 F C 0.197 175.718 175.800 -0.467 0.000 1.123 211 F CA -1.208 56.403 58.000 -0.648 0.000 1.021 211 F CB 1.114 39.534 39.000 -0.966 0.000 1.160 211 F HN 0.459 nan 8.300 nan 0.000 0.451 212 R N 6.883 126.642 120.500 -1.236 0.000 2.205 212 R HA 0.333 4.673 4.340 -0.000 0.000 0.342 212 R C 0.156 175.917 176.300 -0.898 0.000 1.058 212 R CA -0.477 55.143 56.100 -0.800 0.000 0.904 212 R CB 0.377 30.210 30.300 -0.777 0.000 1.089 212 R HN 0.763 nan 8.270 nan 0.000 0.471 213 R N 2.284 122.496 120.500 -0.479 0.000 2.801 213 R HA -0.004 4.335 4.340 -0.000 0.000 0.273 213 R C 1.050 177.203 176.300 -0.245 0.000 1.080 213 R CA -0.583 55.325 56.100 -0.320 0.000 1.197 213 R CB 0.356 30.613 30.300 -0.071 0.000 1.109 213 R HN 0.643 nan 8.270 nan 0.000 0.535 214 N N 1.724 120.331 118.700 -0.155 0.000 2.137 214 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 214 N C 1.012 176.474 175.510 -0.080 0.000 1.017 214 N CA 1.523 54.505 53.050 -0.113 0.000 0.859 214 N CB -0.329 38.117 38.487 -0.067 0.000 1.002 214 N HN 0.557 nan 8.380 nan 0.000 0.428 215 N N -0.208 118.457 118.700 -0.059 0.000 2.362 215 N HA 0.066 4.805 4.740 -0.000 0.000 0.204 215 N C 1.065 176.565 175.510 -0.017 0.000 1.166 215 N CA 0.801 53.830 53.050 -0.035 0.000 0.831 215 N CB -0.035 38.435 38.487 -0.028 0.000 1.008 215 N HN 0.250 nan 8.380 nan 0.000 0.472 216 G N -0.386 108.402 108.800 -0.020 0.000 2.284 216 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.247 216 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.247 216 G C 0.398 175.375 174.900 0.128 0.000 1.012 216 G CA 0.609 45.732 45.100 0.039 0.000 0.618 216 G HN 0.870 nan 8.290 nan 0.000 0.521 217 S N 0.225 115.972 115.700 0.078 0.000 2.625 217 S HA 0.760 5.229 4.470 -0.000 0.000 0.258 217 S C -0.056 174.680 174.600 0.227 0.000 1.256 217 S CA 0.608 58.861 58.200 0.088 0.000 0.983 217 S CB 0.940 64.111 63.200 -0.048 0.000 1.032 217 S HN 1.897 nan 8.310 nan 0.000 0.572 218 F N -3.293 116.688 119.950 0.053 0.000 2.690 218 F HA 0.659 5.186 4.527 0.000 0.000 0.311 218 F C -3.295 172.511 175.800 0.010 0.000 1.111 218 F CA -2.135 55.895 58.000 0.049 0.000 1.003 218 F CB 0.586 39.724 39.000 0.229 0.000 1.283 218 F HN 0.449 nan 8.300 nan 0.000 0.442 219 P HA 0.296 nan 4.420 nan 0.000 0.271 219 P C -1.656 175.586 177.300 -0.098 0.000 1.218 219 P CA 0.301 63.170 63.100 -0.386 0.000 0.780 219 P CB 1.054 32.232 31.700 -0.870 0.000 0.901 220 Y N -1.439 118.755 120.300 -0.177 0.000 2.565 220 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 220 Y C -0.191 175.666 175.900 -0.072 0.000 1.150 220 Y CA -1.260 56.836 58.100 -0.007 0.000 1.055 220 Y CB 0.142 38.645 38.460 0.071 0.000 1.337 220 Y HN 0.315 nan 8.280 nan 0.000 0.457 221 N N 1.736 120.435 118.700 -0.001 0.000 2.714 221 N HA -0.256 4.484 4.740 -0.000 0.000 0.252 221 N C -1.196 174.183 175.510 -0.218 0.000 1.014 221 N CA 1.750 54.767 53.050 -0.054 0.000 0.735 221 N CB -0.734 37.797 38.487 0.073 0.000 0.924 221 N HN 0.967 nan 8.380 nan 0.000 0.540 222 K N -2.525 117.547 120.400 -0.547 0.000 2.711 222 K HA 0.353 4.673 4.320 -0.000 0.000 0.294 222 K C -1.347 175.057 176.600 -0.326 0.000 1.037 222 K CA -0.906 55.220 56.287 -0.268 0.000 0.858 222 K CB 0.645 33.060 32.500 -0.141 0.000 1.521 222 K HN -0.050 nan 8.250 nan 0.000 0.386 223 W N 0.936 122.316 121.300 0.133 0.000 2.332 223 W HA 0.535 5.195 4.660 -0.001 0.000 0.351 223 W C -0.214 176.543 176.519 0.398 0.000 1.195 223 W CA 0.451 58.015 57.345 0.364 0.000 1.334 223 W CB 1.385 31.046 29.460 0.335 0.000 1.206 223 W HN 0.756 nan 8.180 nan 0.000 0.637 224 E N 1.270 121.964 120.200 0.823 0.000 2.451 224 E HA 0.129 4.479 4.350 -0.000 0.000 0.295 224 E C -1.609 175.038 176.600 0.079 0.000 0.966 224 E CA -0.840 55.763 56.400 0.339 0.000 0.808 224 E CB 1.125 30.863 29.700 0.063 0.000 1.242 224 E HN 0.326 nan 8.360 nan 0.000 0.412 225 K N 5.018 125.092 120.400 -0.544 0.000 2.262 225 K HA 0.424 4.744 4.320 -0.000 0.000 0.282 225 K C -0.917 175.471 176.600 -0.354 0.000 1.066 225 K CA -0.260 55.570 56.287 -0.763 0.000 0.901 225 K CB 0.465 32.190 32.500 -1.292 0.000 1.089 225 K HN 0.417 nan 8.250 nan 0.000 0.476 226 I N 4.539 125.027 120.570 -0.137 0.000 2.410 226 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 226 I C 0.699 176.834 176.117 0.031 0.000 1.009 226 I CA -0.357 60.841 61.300 -0.171 0.000 1.111 226 I CB 1.551 39.309 38.000 -0.403 0.000 1.262 226 I HN 0.995 nan 8.210 nan 0.000 0.443 227 G N 4.687 113.477 108.800 -0.017 0.000 2.512 227 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 227 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 227 G C 0.667 175.551 174.900 -0.027 0.000 1.199 227 G CA 0.045 45.165 45.100 0.033 0.000 0.941 227 G HN 0.927 nan 8.290 nan 0.000 0.569 228 G N -0.194 108.600 108.800 -0.011 0.000 3.126 228 G HA2 0.589 4.549 3.960 -0.000 0.000 0.224 228 G HA3 0.589 4.549 3.960 -0.000 0.000 0.224 228 G C 0.628 175.482 174.900 -0.077 0.000 1.142 228 G CA 1.697 46.769 45.100 -0.045 0.000 0.759 228 G HN 1.932 nan 8.290 nan 0.000 0.550 229 V N -4.224 115.638 119.914 -0.087 0.000 2.919 229 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 229 V C -0.885 175.064 176.094 -0.242 0.000 1.077 229 V CA -2.146 60.066 62.300 -0.147 0.000 0.977 229 V CB 1.458 33.150 31.823 -0.220 0.000 1.039 229 V HN 0.140 nan 8.190 nan 0.000 0.441 230 W N 1.083 122.272 121.300 -0.185 0.000 2.448 230 W HA 0.788 5.447 4.660 -0.001 0.000 0.339 230 W C -0.880 175.542 176.519 -0.161 0.000 1.124 230 W CA 0.018 57.364 57.345 0.001 0.000 1.262 230 W CB 1.316 30.824 29.460 0.081 0.000 1.251 230 W HN 0.646 nan 8.180 nan 0.000 0.597 231 Y N 0.345 121.029 120.300 0.641 0.000 2.625 231 Y HA 0.359 4.908 4.550 -0.001 0.000 0.338 231 Y C -1.322 174.672 175.900 0.157 0.000 1.123 231 Y CA -1.592 56.671 58.100 0.271 0.000 1.046 231 Y CB 1.521 39.993 38.460 0.020 0.000 1.299 231 Y HN 0.283 nan 8.280 nan 0.000 0.464 232 Y N 1.611 121.740 120.300 -0.284 0.000 2.376 232 Y HA 0.683 5.232 4.550 -0.001 0.000 0.340 232 Y C -1.812 173.865 175.900 -0.373 0.000 0.965 232 Y CA -1.711 56.080 58.100 -0.515 0.000 1.078 232 Y CB 0.842 38.666 38.460 -1.060 0.000 1.193 232 Y HN 0.441 nan 8.280 nan 0.000 0.452 233 F N 3.812 123.330 119.950 -0.721 0.000 2.450 233 F HA 0.314 4.841 4.527 -0.000 0.000 0.332 233 F C 0.543 176.219 175.800 -0.206 0.000 1.093 233 F CA -0.984 56.861 58.000 -0.259 0.000 1.003 233 F CB 0.761 39.713 39.000 -0.081 0.000 1.151 233 F HN 0.468 nan 8.300 nan 0.000 0.474 234 D N 0.266 120.806 120.400 0.235 0.000 2.335 234 D HA -0.044 4.596 4.640 -0.000 0.000 0.236 234 D C 1.285 177.762 176.300 0.295 0.000 1.297 234 D CA 0.531 54.691 54.000 0.266 0.000 0.906 234 D CB 0.677 41.663 40.800 0.310 0.000 1.164 234 D HN 0.596 nan 8.370 nan 0.000 0.469 235 S N -0.372 115.489 115.700 0.269 0.000 2.555 235 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 235 S C 1.056 175.790 174.600 0.223 0.000 0.978 235 S CA 0.696 59.067 58.200 0.286 0.000 0.934 235 S CB 0.032 63.352 63.200 0.199 0.000 0.766 235 S HN 0.349 nan 8.310 nan 0.000 0.533 236 K N 0.326 120.873 120.400 0.244 0.000 2.353 236 K HA 0.348 4.667 4.320 -0.000 0.000 0.195 236 K C 1.076 177.770 176.600 0.157 0.000 1.031 236 K CA 0.352 56.755 56.287 0.193 0.000 1.079 236 K CB 0.410 33.067 32.500 0.261 0.000 0.857 236 K HN 0.452 nan 8.250 nan 0.000 0.535 237 G N 1.133 110.126 108.800 0.322 0.000 2.141 237 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.231 237 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.231 237 G C -0.546 174.486 174.900 0.220 0.000 0.984 237 G CA -0.341 44.971 45.100 0.353 0.000 0.660 237 G HN 0.228 nan 8.290 nan 0.000 0.525 238 Y N 0.605 121.143 120.300 0.397 0.000 2.330 238 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 238 Y C 1.604 177.639 175.900 0.225 0.000 1.036 238 Y CA -0.516 57.800 58.100 0.360 0.000 1.125 238 Y CB 0.955 39.544 38.460 0.215 0.000 1.194 238 Y HN 0.591 nan 8.280 nan 0.000 0.469 239 C N 3.875 123.285 119.300 0.183 0.000 2.601 239 C HA 0.569 5.029 4.460 -0.000 0.000 0.409 239 C C 0.360 175.347 174.990 -0.005 0.000 1.293 239 C CA -1.401 57.453 59.018 -0.274 0.000 2.101 239 C CB -1.109 26.328 27.740 -0.504 0.000 2.639 239 C HN 0.750 nan 8.230 nan 0.000 0.592 240 L N 3.845 125.044 121.223 -0.040 0.000 2.467 240 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 240 L C 1.056 177.905 176.870 -0.035 0.000 1.205 240 L CA 0.567 55.407 54.840 0.001 0.000 0.828 240 L CB 0.500 42.549 42.059 -0.018 0.000 1.101 240 L HN 1.006 nan 8.230 nan 0.000 0.479 241 T N -2.780 111.749 114.554 -0.043 0.000 2.912 241 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 241 T C -0.123 174.493 174.700 -0.141 0.000 1.052 241 T CA -0.803 61.251 62.100 -0.077 0.000 0.996 241 T CB 1.616 70.487 68.868 0.006 0.000 1.070 241 T HN 0.528 nan 8.240 nan 0.000 0.465 242 S N 0.692 116.246 115.700 -0.244 0.000 3.405 242 S HA -0.151 4.319 4.470 -0.000 0.000 0.373 242 S C -0.105 174.331 174.600 -0.273 0.000 0.939 242 S CA 1.127 59.178 58.200 -0.248 0.000 1.295 242 S CB -1.492 61.705 63.200 -0.005 0.000 0.919 242 S HN 0.988 nan 8.310 nan 0.000 0.535 243 E N -0.743 119.085 120.200 -0.620 0.000 2.372 243 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 243 E C -1.160 175.291 176.600 -0.249 0.000 0.946 243 E CA -0.902 55.351 56.400 -0.245 0.000 0.769 243 E CB 1.124 30.772 29.700 -0.086 0.000 1.230 243 E HN 0.356 nan 8.360 nan 0.000 0.442 244 W N 2.992 124.400 121.300 0.181 0.000 2.313 244 W HA 0.510 5.169 4.660 -0.001 0.000 0.328 244 W C -0.475 176.215 176.519 0.283 0.000 1.197 244 W CA -0.461 57.076 57.345 0.320 0.000 1.235 244 W CB 0.982 30.633 29.460 0.318 0.000 1.158 244 W HN 0.292 nan 8.180 nan 0.000 0.578 245 L N 3.521 125.114 121.223 0.617 0.000 2.476 245 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 245 L C -0.835 176.114 176.870 0.132 0.000 0.965 245 L CA -1.089 53.898 54.840 0.247 0.000 0.845 245 L CB 1.484 43.532 42.059 -0.020 0.000 1.259 245 L HN 0.344 nan 8.230 nan 0.000 0.403 246 K N 3.221 123.421 120.400 -0.334 0.000 2.253 246 K HA 0.484 4.803 4.320 -0.000 0.000 0.277 246 K C -1.403 175.013 176.600 -0.306 0.000 1.053 246 K CA -0.270 55.553 56.287 -0.773 0.000 0.892 246 K CB 0.741 32.447 32.500 -1.324 0.000 1.102 246 K HN 0.701 nan 8.250 nan 0.000 0.469 247 D N 3.379 123.729 120.400 -0.083 0.000 2.686 247 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 247 D C -0.917 175.418 176.300 0.058 0.000 1.260 247 D CA -0.274 53.745 54.000 0.032 0.000 0.910 247 D CB 0.677 41.584 40.800 0.178 0.000 1.323 247 D HN 0.658 nan 8.370 nan 0.000 0.561 248 N N 3.925 122.617 118.700 -0.013 0.000 2.758 248 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 248 N C -0.592 174.889 175.510 -0.048 0.000 1.076 248 N CA 1.321 54.361 53.050 -0.016 0.000 0.696 248 N CB -0.507 37.986 38.487 0.011 0.000 0.979 248 N HN 0.553 nan 8.380 nan 0.000 0.550 249 E N -2.916 117.218 120.200 -0.109 0.000 3.496 249 E HA -0.244 4.106 4.350 -0.000 0.000 0.300 249 E C -0.702 175.798 176.600 -0.166 0.000 0.877 249 E CA 1.411 57.730 56.400 -0.134 0.000 1.050 249 E CB -1.380 28.279 29.700 -0.067 0.000 1.532 249 E HN 0.786 nan 8.360 nan 0.000 0.447 250 K N -0.576 119.709 120.400 -0.191 0.000 2.375 250 K HA 0.488 4.808 4.320 -0.000 0.000 0.249 250 K C -0.392 176.010 176.600 -0.330 0.000 0.942 250 K CA -0.657 55.502 56.287 -0.214 0.000 0.806 250 K CB 1.183 33.574 32.500 -0.181 0.000 1.227 250 K HN -0.152 nan 8.250 nan 0.000 0.430 251 W N 1.476 122.649 121.300 -0.211 0.000 2.438 251 W HA 0.367 5.027 4.660 0.000 0.000 0.324 251 W C -0.454 175.935 176.519 -0.218 0.000 1.119 251 W CA -0.114 57.190 57.345 -0.068 0.000 1.221 251 W CB 0.684 30.116 29.460 -0.047 0.000 1.253 251 W HN 0.421 nan 8.180 nan 0.000 0.555 252 Y N 1.471 122.108 120.300 0.561 0.000 2.545 252 Y HA 0.384 4.934 4.550 -0.001 0.000 0.348 252 Y C -1.071 175.058 175.900 0.381 0.000 1.002 252 Y CA -1.581 56.770 58.100 0.419 0.000 1.039 252 Y CB 1.632 40.341 38.460 0.415 0.000 1.271 252 Y HN 0.282 nan 8.280 nan 0.000 0.467 253 Y N 2.664 123.040 120.300 0.127 0.000 2.350 253 Y HA 0.665 5.215 4.550 -0.001 0.000 0.338 253 Y C -1.576 174.274 175.900 -0.083 0.000 0.961 253 Y CA -1.377 56.560 58.100 -0.271 0.000 1.100 253 Y CB 1.042 39.058 38.460 -0.739 0.000 1.179 253 Y HN 0.549 nan 8.280 nan 0.000 0.454 254 L N 7.138 127.929 121.223 -0.719 0.000 2.265 254 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 254 L C 0.032 176.508 176.870 -0.656 0.000 1.033 254 L CA -0.608 53.962 54.840 -0.449 0.000 0.814 254 L CB 0.988 42.885 42.059 -0.271 0.000 1.203 254 L HN 0.590 nan 8.230 nan 0.000 0.423 255 K N 1.330 121.545 120.400 -0.309 0.000 2.143 255 K HA 0.053 4.372 4.320 -0.000 0.000 0.239 255 K C 0.410 176.942 176.600 -0.112 0.000 1.048 255 K CA -0.711 55.488 56.287 -0.146 0.000 0.867 255 K CB 0.534 33.031 32.500 -0.006 0.000 1.088 255 K HN 0.463 nan 8.250 nan 0.000 0.510 256 D N 1.020 121.399 120.400 -0.034 0.000 2.170 256 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 256 D C 1.067 177.346 176.300 -0.035 0.000 1.004 256 D CA 1.687 55.677 54.000 -0.018 0.000 0.860 256 D CB -0.431 40.373 40.800 0.007 0.000 0.931 256 D HN 0.647 nan 8.370 nan 0.000 0.448 257 N N -1.011 117.652 118.700 -0.062 0.000 2.295 257 N HA 0.170 4.909 4.740 -0.000 0.000 0.221 257 N C 1.185 176.652 175.510 -0.072 0.000 1.129 257 N CA 0.405 53.382 53.050 -0.122 0.000 0.836 257 N CB 0.622 39.018 38.487 -0.151 0.000 1.040 257 N HN 0.155 nan 8.380 nan 0.000 0.494 258 G N 0.161 108.943 108.800 -0.030 0.000 2.228 258 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.270 258 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.270 258 G C 0.356 175.296 174.900 0.065 0.000 0.976 258 G CA 0.260 45.399 45.100 0.066 0.000 0.636 258 G HN 0.782 nan 8.290 nan 0.000 0.542 259 A N 0.657 123.425 122.820 -0.085 0.000 2.488 259 A HA 0.594 4.914 4.320 -0.000 0.000 0.249 259 A C 0.772 178.270 177.584 -0.144 0.000 1.083 259 A CA 0.768 52.614 52.037 -0.318 0.000 0.768 259 A CB 0.193 19.067 19.000 -0.209 0.000 1.017 259 A HN 1.250 nan 8.150 nan 0.000 0.496 260 M N 3.600 123.150 119.600 -0.082 0.000 2.238 260 M HA 0.383 4.862 4.480 -0.000 0.000 0.350 260 M C 0.454 176.794 176.300 0.066 0.000 1.321 260 M CA -0.021 55.341 55.300 0.103 0.000 1.097 260 M CB 0.333 33.093 32.600 0.267 0.000 1.713 260 M HN 0.806 nan 8.290 nan 0.000 0.455 261 A N 3.983 126.860 122.820 0.094 0.000 2.371 261 A HA 0.604 4.924 4.320 -0.000 0.000 0.257 261 A C -0.161 177.439 177.584 0.025 0.000 1.089 261 A CA -0.096 51.986 52.037 0.074 0.000 0.794 261 A CB 0.232 19.308 19.000 0.126 0.000 1.029 261 A HN 0.855 nan 8.150 nan 0.000 0.488 262 T N -0.809 113.731 114.554 -0.024 0.000 2.952 262 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 262 T C 0.327 174.918 174.700 -0.181 0.000 1.064 262 T CA 0.246 62.280 62.100 -0.110 0.000 1.008 262 T CB 1.073 69.909 68.868 -0.054 0.000 1.078 262 T HN 2.642 nan 8.240 nan 0.000 0.459 263 G N 1.631 110.156 108.800 -0.458 0.000 2.512 263 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.240 263 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.240 263 G C -0.762 173.858 174.900 -0.465 0.000 1.246 263 G CA -0.331 44.418 45.100 -0.584 0.000 0.919 263 G HN 0.956 nan 8.290 nan 0.000 0.577 264 W N -0.502 120.814 121.300 0.026 0.000 2.218 264 W HA 0.551 5.211 4.660 0.000 0.000 0.326 264 W C 0.472 177.081 176.519 0.150 0.000 1.276 264 W CA 0.466 57.871 57.345 0.099 0.000 1.210 264 W CB 1.463 30.790 29.460 -0.222 0.000 1.143 264 W HN 0.673 nan 8.180 nan 0.000 0.563 265 V N 6.036 126.254 119.914 0.506 0.000 2.777 265 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 265 V C -1.665 174.513 176.094 0.140 0.000 1.112 265 V CA -1.168 61.298 62.300 0.277 0.000 0.917 265 V CB 1.679 33.565 31.823 0.105 0.000 1.018 265 V HN 0.343 nan 8.190 nan 0.000 0.426 266 L N 7.918 129.026 121.223 -0.193 0.000 2.268 266 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 266 L C -0.598 176.062 176.870 -0.351 0.000 1.064 266 L CA 0.355 54.830 54.840 -0.609 0.000 0.824 266 L CB 1.198 42.639 42.059 -1.029 0.000 1.202 266 L HN 0.517 nan 8.230 nan 0.000 0.433 267 V N 7.193 126.946 119.914 -0.269 0.000 2.350 267 V HA 0.706 4.826 4.120 -0.000 0.000 0.276 267 V C 1.100 177.132 176.094 -0.103 0.000 1.028 267 V CA 0.378 62.509 62.300 -0.281 0.000 0.860 267 V CB 0.112 31.701 31.823 -0.390 0.000 0.990 267 V HN 1.102 nan 8.190 nan 0.000 0.453 268 G N 5.518 114.269 108.800 -0.081 0.000 2.574 268 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.301 268 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.301 268 G C 0.765 175.602 174.900 -0.105 0.000 1.166 268 G CA 0.744 45.821 45.100 -0.038 0.000 0.971 268 G HN 1.625 nan 8.290 nan 0.000 0.542 269 S N 0.369 116.016 115.700 -0.087 0.000 2.754 269 S HA 0.554 5.024 4.470 -0.000 0.000 0.247 269 S C 0.100 174.603 174.600 -0.161 0.000 1.031 269 S CA 0.595 58.712 58.200 -0.139 0.000 1.014 269 S CB 0.659 63.822 63.200 -0.061 0.000 0.918 269 S HN 0.724 nan 8.310 nan 0.000 0.519 270 E N 0.462 120.568 120.200 -0.155 0.000 2.207 270 E HA 0.413 4.762 4.350 -0.000 0.000 0.270 270 E C -1.549 174.878 176.600 -0.289 0.000 0.927 270 E CA -0.788 55.530 56.400 -0.136 0.000 0.799 270 E CB 1.153 30.843 29.700 -0.018 0.000 1.172 270 E HN 0.460 nan 8.360 nan 0.000 0.404 271 W N 1.561 122.763 121.300 -0.164 0.000 2.469 271 W HA 0.393 5.052 4.660 -0.001 0.000 0.320 271 W C -0.601 175.753 176.519 -0.275 0.000 1.086 271 W CA -0.276 56.999 57.345 -0.117 0.000 1.211 271 W CB 0.793 30.097 29.460 -0.260 0.000 1.298 271 W HN 0.464 nan 8.180 nan 0.000 0.525 272 Y N 1.329 121.943 120.300 0.524 0.000 2.576 272 Y HA 0.406 4.956 4.550 -0.000 0.000 0.346 272 Y C -1.115 174.864 175.900 0.131 0.000 1.018 272 Y CA -1.482 56.812 58.100 0.323 0.000 1.050 272 Y CB 1.966 40.593 38.460 0.278 0.000 1.280 272 Y HN 0.272 nan 8.280 nan 0.000 0.474 273 Y N 3.439 123.627 120.300 -0.185 0.000 2.350 273 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 273 Y C -1.351 174.382 175.900 -0.278 0.000 0.961 273 Y CA -1.368 56.345 58.100 -0.644 0.000 1.100 273 Y CB 1.074 38.733 38.460 -1.334 0.000 1.179 273 Y HN 0.450 nan 8.280 nan 0.000 0.454 274 M N 3.907 123.065 119.600 -0.736 0.000 2.578 274 M HA 0.311 4.791 4.480 -0.000 0.000 0.321 274 M C -0.264 175.662 176.300 -0.624 0.000 1.182 274 M CA -0.822 54.193 55.300 -0.475 0.000 0.965 274 M CB 1.210 33.669 32.600 -0.234 0.000 1.694 274 M HN 0.644 nan 8.290 nan 0.000 0.461 275 D N 1.150 121.348 120.400 -0.337 0.000 2.335 275 D HA -0.040 4.600 4.640 -0.000 0.000 0.236 275 D C 0.303 176.479 176.300 -0.206 0.000 1.297 275 D CA 0.347 54.208 54.000 -0.231 0.000 0.906 275 D CB 0.871 41.583 40.800 -0.146 0.000 1.164 275 D HN 0.480 nan 8.370 nan 0.000 0.469 276 D N -0.747 119.581 120.400 -0.120 0.000 2.348 276 D HA -0.094 4.545 4.640 -0.000 0.000 0.216 276 D C 1.548 177.810 176.300 -0.063 0.000 0.970 276 D CA 0.657 54.615 54.000 -0.070 0.000 0.889 276 D CB 0.045 40.836 40.800 -0.016 0.000 0.912 276 D HN 0.240 nan 8.370 nan 0.000 0.524 277 S N -1.669 113.976 115.700 -0.092 0.000 2.557 277 S HA 0.378 4.847 4.470 -0.000 0.000 0.223 277 S C 1.612 176.144 174.600 -0.112 0.000 0.969 277 S CA 0.497 58.617 58.200 -0.133 0.000 0.927 277 S CB 0.815 63.929 63.200 -0.143 0.000 0.806 277 S HN 0.221 nan 8.310 nan 0.000 0.489 278 G N 0.957 109.718 108.800 -0.066 0.000 2.258 278 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.233 278 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.233 278 G C 0.358 175.178 174.900 -0.133 0.000 1.006 278 G CA -0.208 44.921 45.100 0.048 0.000 0.620 278 G HN 1.369 nan 8.290 nan 0.000 0.511 279 A N 1.281 123.905 122.820 -0.326 0.000 2.477 279 A HA 0.622 4.941 4.320 -0.000 0.000 0.246 279 A C 0.747 178.169 177.584 -0.269 0.000 1.078 279 A CA 0.879 52.585 52.037 -0.552 0.000 0.770 279 A CB 0.207 18.983 19.000 -0.373 0.000 1.011 279 A HN 1.235 nan 8.150 nan 0.000 0.494 280 M N 3.408 122.904 119.600 -0.173 0.000 2.245 280 M HA 0.287 4.767 4.480 -0.000 0.000 0.344 280 M C -0.961 175.321 176.300 -0.030 0.000 1.170 280 M CA 0.250 55.537 55.300 -0.022 0.000 1.135 280 M CB 0.297 32.957 32.600 0.099 0.000 1.574 280 M HN 0.394 nan 8.290 nan 0.000 0.452 281 V N 4.944 124.858 119.914 0.000 0.000 2.398 281 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 281 V C 0.307 176.418 176.094 0.029 0.000 1.026 281 V CA -0.606 61.712 62.300 0.030 0.000 0.868 281 V CB 1.425 33.316 31.823 0.114 0.000 0.982 281 V HN 1.000 nan 8.190 nan 0.000 0.443 282 T N 1.785 116.332 114.554 -0.012 0.000 2.927 282 T HA 0.863 5.213 4.350 -0.000 0.000 0.281 282 T C 0.476 175.100 174.700 -0.127 0.000 0.998 282 T CA 0.237 62.283 62.100 -0.090 0.000 1.019 282 T CB 1.702 70.506 68.868 -0.107 0.000 1.061 282 T HN 1.707 nan 8.240 nan 0.000 0.518 283 G N 0.246 108.819 108.800 -0.378 0.000 2.482 283 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 283 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 283 G C -1.044 173.722 174.900 -0.224 0.000 1.271 283 G CA -0.603 44.243 45.100 -0.423 0.000 0.944 283 G HN 0.918 nan 8.290 nan 0.000 0.568 284 W N -0.057 121.376 121.300 0.222 0.000 2.287 284 W HA 0.559 5.218 4.660 -0.001 0.000 0.313 284 W C 0.185 176.956 176.519 0.421 0.000 1.267 284 W CA -0.453 57.104 57.345 0.352 0.000 1.201 284 W CB 1.600 31.134 29.460 0.124 0.000 1.196 284 W HN 0.373 nan 8.180 nan 0.000 0.536 285 V N 3.866 124.300 119.914 0.867 0.000 2.711 285 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 285 V C -0.521 175.887 176.094 0.523 0.000 1.097 285 V CA -1.623 60.990 62.300 0.522 0.000 0.906 285 V CB 1.721 33.655 31.823 0.185 0.000 1.015 285 V HN 0.407 nan 8.190 nan 0.000 0.427 286 K N 3.495 123.821 120.400 -0.123 0.000 2.240 286 K HA 0.457 4.776 4.320 -0.000 0.000 0.271 286 K C -1.625 174.872 176.600 -0.172 0.000 1.018 286 K CA -0.659 55.279 56.287 -0.581 0.000 0.874 286 K CB 1.055 32.443 32.500 -1.855 0.000 1.098 286 K HN 0.662 nan 8.250 nan 0.000 0.458 287 Y N 6.635 126.721 120.300 -0.357 0.000 2.595 287 Y HA 0.191 4.741 4.550 -0.000 0.000 0.336 287 Y C 0.175 175.681 175.900 -0.656 0.000 0.996 287 Y CA -0.593 57.127 58.100 -0.633 0.000 1.260 287 Y CB -0.351 37.166 38.460 -1.573 0.000 1.108 287 Y HN 0.926 nan 8.280 nan 0.000 0.509 288 K N 1.681 121.669 120.400 -0.687 0.000 2.409 288 K HA -0.354 3.966 4.320 -0.000 0.000 0.157 288 K C 0.630 176.825 176.600 -0.675 0.000 0.912 288 K CA 1.813 57.311 56.287 -1.315 0.000 0.367 288 K CB -1.023 30.471 32.500 -1.677 0.000 0.739 288 K HN 0.529 nan 8.250 nan 0.000 0.746 289 N N 1.641 120.086 118.700 -0.426 0.000 2.325 289 N HA 0.051 4.790 4.740 -0.000 0.000 0.182 289 N C -0.381 175.190 175.510 0.103 0.000 1.088 289 N CA 0.369 53.405 53.050 -0.024 0.000 0.879 289 N CB -0.036 38.475 38.487 0.040 0.000 0.983 289 N HN 0.261 nan 8.380 nan 0.000 0.471 290 N N -0.056 118.600 118.700 -0.074 0.000 2.443 290 N HA 0.179 4.919 4.740 -0.000 0.000 0.295 290 N C -0.741 174.849 175.510 0.133 0.000 1.076 290 N CA -0.238 52.888 53.050 0.126 0.000 0.919 290 N CB 1.121 39.621 38.487 0.022 0.000 1.176 290 N HN 0.024 nan 8.380 nan 0.000 0.487 291 W N 1.129 122.599 121.300 0.283 0.000 2.496 291 W HA 0.399 5.059 4.660 -0.001 0.000 0.327 291 W C -0.583 176.108 176.519 0.287 0.000 1.086 291 W CA -0.485 57.058 57.345 0.331 0.000 1.222 291 W CB 0.886 30.460 29.460 0.191 0.000 1.304 291 W HN 0.363 nan 8.180 nan 0.000 0.547 292 Y N 2.326 123.213 120.300 0.977 0.000 2.373 292 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 292 Y C -1.058 175.233 175.900 0.652 0.000 0.979 292 Y CA -1.467 57.105 58.100 0.786 0.000 1.080 292 Y CB 1.199 40.029 38.460 0.616 0.000 1.190 292 Y HN 0.259 nan 8.280 nan 0.000 0.446 293 Y N 4.847 125.319 120.300 0.286 0.000 2.491 293 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 293 Y C -0.988 174.899 175.900 -0.021 0.000 0.969 293 Y CA -1.197 56.722 58.100 -0.302 0.000 1.241 293 Y CB 0.519 38.368 38.460 -1.019 0.000 1.105 293 Y HN 0.618 nan 8.280 nan 0.000 0.503 294 M N 5.130 124.515 119.600 -0.358 0.000 2.404 294 M HA 0.581 5.061 4.480 -0.000 0.000 0.338 294 M C -0.301 175.785 176.300 -0.357 0.000 1.150 294 M CA -0.522 54.672 55.300 -0.178 0.000 1.016 294 M CB 2.076 34.730 32.600 0.090 0.000 1.672 294 M HN 0.663 nan 8.290 nan 0.000 0.448 295 T N -1.420 113.024 114.554 -0.182 0.000 2.894 295 T HA 0.618 4.968 4.350 -0.000 0.000 0.309 295 T C -0.631 173.956 174.700 -0.188 0.000 1.208 295 T CA -0.970 61.012 62.100 -0.197 0.000 1.016 295 T CB 1.335 70.103 68.868 -0.167 0.000 1.192 295 T HN 0.771 nan 8.240 nan 0.000 0.491 296 N N -0.484 118.077 118.700 -0.233 0.000 2.387 296 N HA 0.108 4.847 4.740 -0.000 0.000 0.259 296 N C -0.109 175.253 175.510 -0.246 0.000 1.369 296 N CA -0.642 52.164 53.050 -0.406 0.000 0.867 296 N CB 0.403 38.485 38.487 -0.674 0.000 1.341 296 N HN 0.850 nan 8.380 nan 0.000 0.495 297 E N 2.138 122.263 120.200 -0.125 0.000 2.502 297 E HA -0.073 4.277 4.350 -0.000 0.000 0.261 297 E C 0.006 176.582 176.600 -0.040 0.000 0.974 297 E CA 0.222 56.596 56.400 -0.044 0.000 0.936 297 E CB 0.401 30.084 29.700 -0.028 0.000 0.926 297 E HN 0.203 nan 8.360 nan 0.000 0.459 298 R N 2.755 123.272 120.500 0.028 0.000 3.847 298 R HA -0.242 4.098 4.340 -0.000 0.000 0.304 298 R C 1.131 177.451 176.300 0.034 0.000 1.203 298 R CA 1.196 57.323 56.100 0.045 0.000 0.835 298 R CB -2.680 27.628 30.300 0.014 0.000 1.253 298 R HN 1.085 nan 8.270 nan 0.000 0.516 299 G N -0.586 108.208 108.800 -0.011 0.000 2.159 299 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 299 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 299 G C -0.072 174.548 174.900 -0.465 0.000 0.977 299 G CA 0.223 45.172 45.100 -0.252 0.000 0.652 299 G HN 0.375 nan 8.290 nan 0.000 0.531 300 N N 1.478 119.987 118.700 -0.318 0.000 2.439 300 N HA 0.367 5.107 4.740 -0.000 0.000 0.243 300 N C 0.594 175.889 175.510 -0.358 0.000 1.088 300 N CA 0.108 52.994 53.050 -0.274 0.000 0.940 300 N CB 0.559 38.964 38.487 -0.137 0.000 1.180 300 N HN 0.161 nan 8.380 nan 0.000 0.505 301 M N 2.247 121.563 119.600 -0.474 0.000 2.194 301 M HA 0.249 4.729 4.480 -0.000 0.000 0.347 301 M C -0.093 176.183 176.300 -0.039 0.000 1.439 301 M CA -0.501 54.522 55.300 -0.462 0.000 1.131 301 M CB -0.062 32.023 32.600 -0.859 0.000 1.733 301 M HN -0.005 nan 8.290 nan 0.000 0.467 302 V N 2.152 122.113 119.914 0.079 0.000 2.656 302 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 302 V C -0.203 175.988 176.094 0.160 0.000 1.051 302 V CA -0.671 61.707 62.300 0.130 0.000 0.893 302 V CB 2.198 34.058 31.823 0.061 0.000 0.999 302 V HN 0.883 nan 8.190 nan 0.000 0.426 303 S N 3.829 119.590 115.700 0.101 0.000 2.774 303 S HA 0.429 4.899 4.470 -0.000 0.000 0.297 303 S C -0.623 174.111 174.600 0.223 0.000 1.143 303 S CA -0.723 57.517 58.200 0.067 0.000 1.090 303 S CB 0.258 63.329 63.200 -0.215 0.000 1.019 303 S HN 0.750 nan 8.310 nan 0.000 0.482 304 N N 4.156 123.045 118.700 0.316 0.000 2.469 304 N HA 0.115 4.855 4.740 -0.000 0.000 0.239 304 N C -0.400 175.359 175.510 0.416 0.000 1.053 304 N CA -0.183 53.107 53.050 0.401 0.000 0.937 304 N CB 1.321 40.102 38.487 0.488 0.000 1.163 304 N HN 0.734 nan 8.380 nan 0.000 0.509 305 E N 2.338 122.621 120.200 0.138 0.000 2.227 305 E HA 0.270 4.620 4.350 -0.000 0.000 0.282 305 E C -1.212 175.258 176.600 -0.216 0.000 1.015 305 E CA -0.384 55.938 56.400 -0.130 0.000 0.823 305 E CB 0.551 30.215 29.700 -0.060 0.000 1.081 305 E HN 0.212 nan 8.360 nan 0.000 0.396 306 F N 5.109 125.075 119.950 0.027 0.000 2.577 306 F HA 0.335 4.862 4.527 -0.001 0.000 0.344 306 F C -0.343 175.580 175.800 0.205 0.000 1.145 306 F CA -0.969 57.184 58.000 0.254 0.000 0.996 306 F CB 0.914 40.224 39.000 0.516 0.000 1.248 306 F HN 0.334 nan 8.300 nan 0.000 0.447 307 I N 3.121 123.821 120.570 0.216 0.000 2.441 307 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 307 I C 0.421 176.551 176.117 0.023 0.000 1.049 307 I CA -0.603 60.752 61.300 0.091 0.000 1.381 307 I CB 1.065 39.051 38.000 -0.024 0.000 1.409 307 I HN 0.571 nan 8.210 nan 0.000 0.523 308 K N 4.029 124.335 120.400 -0.157 0.000 2.270 308 K HA 0.261 4.580 4.320 -0.000 0.000 0.276 308 K C -0.292 176.059 176.600 -0.415 0.000 1.023 308 K CA 0.031 55.937 56.287 -0.634 0.000 0.955 308 K CB 0.650 32.721 32.500 -0.715 0.000 0.975 308 K HN 0.620 nan 8.250 nan 0.000 0.471 309 S N 2.837 118.280 115.700 -0.428 0.000 2.609 309 S HA 0.477 4.946 4.470 -0.000 0.000 0.250 309 S C -0.151 174.299 174.600 -0.250 0.000 1.112 309 S CA 0.256 58.257 58.200 -0.332 0.000 1.102 309 S CB 0.301 63.209 63.200 -0.487 0.000 1.124 309 S HN 1.142 nan 8.310 nan 0.000 0.460 310 G N 5.056 113.713 108.800 -0.238 0.000 2.527 310 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.268 310 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.268 310 G C -0.114 174.659 174.900 -0.211 0.000 1.175 310 G CA 0.103 45.102 45.100 -0.169 0.000 0.962 310 G HN 0.632 nan 8.290 nan 0.000 0.560 311 K N 2.315 122.646 120.400 -0.115 0.000 2.596 311 K HA 0.422 4.742 4.320 -0.000 0.000 0.211 311 K C 0.776 177.336 176.600 -0.067 0.000 1.046 311 K CA 0.880 57.121 56.287 -0.076 0.000 1.202 311 K CB 0.082 32.594 32.500 0.020 0.000 0.925 311 K HN 1.060 nan 8.250 nan 0.000 0.486 312 G N -0.691 107.985 108.800 -0.206 0.000 2.690 312 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 312 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 312 G C -1.583 173.136 174.900 -0.303 0.000 1.403 312 G CA -0.623 44.409 45.100 -0.112 0.000 0.864 312 G HN 0.047 nan 8.290 nan 0.000 0.480 313 W N 0.574 121.677 121.300 -0.329 0.000 2.587 313 W HA 0.499 5.159 4.660 -0.000 0.000 0.324 313 W C -1.426 174.977 176.519 -0.192 0.000 1.040 313 W CA -0.645 56.528 57.345 -0.287 0.000 1.222 313 W CB 2.239 31.135 29.460 -0.940 0.000 1.381 313 W HN 0.339 nan 8.180 nan 0.000 0.483 314 Y N 2.733 123.076 120.300 0.072 0.000 2.335 314 Y HA 0.211 4.761 4.550 -0.001 0.000 0.338 314 Y C 0.145 176.130 175.900 0.143 0.000 0.977 314 Y CA -1.660 56.503 58.100 0.106 0.000 1.114 314 Y CB 0.614 39.073 38.460 -0.003 0.000 1.182 314 Y HN 0.155 nan 8.280 nan 0.000 0.463 315 F N 5.088 125.098 119.950 0.100 0.000 2.572 315 F HA 0.219 4.746 4.527 -0.001 0.000 0.370 315 F C -0.100 175.594 175.800 -0.178 0.000 1.103 315 F CA -0.550 57.252 58.000 -0.329 0.000 1.286 315 F CB 0.464 39.294 39.000 -0.282 0.000 1.105 315 F HN 0.522 nan 8.300 nan 0.000 0.583 316 M N 7.521 126.424 119.600 -1.162 0.000 2.018 316 M HA 0.265 4.745 4.480 -0.000 0.000 0.311 316 M C -0.853 174.742 176.300 -1.175 0.000 0.928 316 M CA -0.320 54.457 55.300 -0.872 0.000 0.911 316 M CB 0.347 32.710 32.600 -0.394 0.000 1.447 316 M HN 0.770 nan 8.290 nan 0.000 0.407 317 N N 2.089 120.168 118.700 -1.036 0.000 2.454 317 N HA 0.013 4.753 4.740 -0.000 0.000 0.260 317 N C 0.422 175.777 175.510 -0.258 0.000 1.218 317 N CA 0.107 52.836 53.050 -0.535 0.000 0.904 317 N CB 0.934 39.331 38.487 -0.150 0.000 1.065 317 N HN 0.685 nan 8.380 nan 0.000 0.462 318 T N 1.437 115.916 114.554 -0.125 0.000 3.093 318 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 318 T C 1.300 175.975 174.700 -0.041 0.000 1.170 318 T CA 0.871 62.937 62.100 -0.056 0.000 1.072 318 T CB -0.562 68.308 68.868 0.004 0.000 0.863 318 T HN 0.684 nan 8.240 nan 0.000 0.562 319 N N 1.101 119.772 118.700 -0.049 0.000 2.449 319 N HA 0.081 4.821 4.740 -0.000 0.000 0.191 319 N C 1.214 176.698 175.510 -0.042 0.000 1.161 319 N CA 0.729 53.761 53.050 -0.030 0.000 0.863 319 N CB -0.262 38.216 38.487 -0.015 0.000 0.980 319 N HN 0.441 nan 8.380 nan 0.000 0.458 320 G N 0.127 108.887 108.800 -0.066 0.000 2.182 320 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 320 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 320 G C -0.703 174.154 174.900 -0.071 0.000 1.042 320 G CA 0.058 45.120 45.100 -0.063 0.000 0.775 320 G HN 0.556 nan 8.290 nan 0.000 0.501 321 E N -0.651 119.490 120.200 -0.099 0.000 2.275 321 E HA 0.520 4.870 4.350 -0.000 0.000 0.270 321 E C 0.183 176.716 176.600 -0.111 0.000 0.882 321 E CA -0.901 55.449 56.400 -0.082 0.000 0.758 321 E CB 1.820 31.492 29.700 -0.046 0.000 1.195 321 E HN 0.230 nan 8.360 nan 0.000 0.419 322 L N 2.009 123.185 121.223 -0.079 0.000 2.395 322 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 322 L C 0.725 177.624 176.870 0.048 0.000 1.133 322 L CA -0.512 54.304 54.840 -0.040 0.000 0.812 322 L CB 0.811 42.850 42.059 -0.034 0.000 1.125 322 L HN 0.609 nan 8.230 nan 0.000 0.452 323 A N 1.454 124.355 122.820 0.135 0.000 2.409 323 A HA 0.036 4.356 4.320 -0.000 0.000 0.246 323 A C 0.760 178.472 177.584 0.213 0.000 1.099 323 A CA -0.167 51.969 52.037 0.165 0.000 0.789 323 A CB 0.105 19.218 19.000 0.187 0.000 1.053 323 A HN 0.867 nan 8.150 nan 0.000 0.503 324 D N -0.211 120.282 120.400 0.155 0.000 2.194 324 D HA -0.015 4.624 4.640 -0.000 0.000 0.204 324 D C -0.073 176.364 176.300 0.228 0.000 0.964 324 D CA 0.974 55.066 54.000 0.154 0.000 0.846 324 D CB 0.027 40.880 40.800 0.087 0.000 0.962 324 D HN 0.482 nan 8.370 nan 0.000 0.490 325 N N 0.950 119.732 118.700 0.136 0.000 2.328 325 N HA 0.275 5.015 4.740 -0.000 0.000 0.299 325 N C -2.564 172.705 175.510 -0.402 0.000 1.179 325 N CA -1.252 51.793 53.050 -0.008 0.000 0.793 325 N CB 2.422 40.898 38.487 -0.018 0.000 1.366 325 N HN -0.109 nan 8.380 nan 0.000 0.493 326 P HA 0.120 nan 4.420 nan 0.000 0.269 326 P C 0.051 177.118 177.300 -0.388 0.000 1.215 326 P CA 0.020 62.450 63.100 -1.117 0.000 0.780 326 P CB 0.968 32.172 31.700 -0.827 0.000 0.898 327 S N 1.028 116.596 115.700 -0.220 0.000 2.458 327 S HA 0.173 4.643 4.470 -0.000 0.000 0.223 327 S C 0.426 175.110 174.600 0.140 0.000 1.019 327 S CA 0.518 58.763 58.200 0.076 0.000 0.937 327 S CB -0.542 62.903 63.200 0.408 0.000 0.788 327 S HN 0.697 nan 8.310 nan 0.000 0.511 328 F N -1.087 118.874 119.950 0.017 0.000 2.672 328 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 328 F C 0.182 176.048 175.800 0.109 0.000 1.113 328 F CA -0.776 57.203 58.000 -0.034 0.000 0.996 328 F CB 0.592 39.465 39.000 -0.212 0.000 1.286 328 F HN -0.108 nan 8.300 nan 0.000 0.441 329 T N -2.120 112.599 114.554 0.276 0.000 3.023 329 T HA 0.227 4.576 4.350 -0.000 0.000 0.253 329 T C 0.198 175.092 174.700 0.323 0.000 1.038 329 T CA -0.022 62.273 62.100 0.324 0.000 0.962 329 T CB 0.050 69.021 68.868 0.172 0.000 1.018 329 T HN 0.652 nan 8.240 nan 0.000 0.521 330 K N 2.301 122.815 120.400 0.189 0.000 2.389 330 K HA 0.257 4.577 4.320 -0.000 0.000 0.261 330 K C -0.672 175.752 176.600 -0.294 0.000 1.014 330 K CA -0.285 55.989 56.287 -0.022 0.000 0.920 330 K CB 0.966 33.416 32.500 -0.083 0.000 1.149 330 K HN 0.340 nan 8.250 nan 0.000 0.444 331 E N 4.659 124.615 120.200 -0.407 0.000 2.437 331 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 331 E C -1.944 174.057 176.600 -0.999 0.000 1.030 331 E CA -1.249 54.647 56.400 -0.841 0.000 0.934 331 E CB 0.277 29.716 29.700 -0.434 0.000 0.943 331 E HN 0.492 nan 8.360 nan 0.000 0.444 332 P HA 0.023 nan 4.420 nan 0.000 0.276 332 P C -0.596 176.161 177.300 -0.906 0.000 1.261 332 P CA -0.237 61.996 63.100 -1.444 0.000 0.800 332 P CB 0.666 30.889 31.700 -2.461 0.000 1.066 333 D N 0.278 120.363 120.400 -0.524 0.000 2.639 333 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 333 D C 0.359 176.622 176.300 -0.063 0.000 1.161 333 D CA 0.015 53.887 54.000 -0.213 0.000 1.003 333 D CB -0.141 40.579 40.800 -0.134 0.000 1.034 333 D HN 0.450 nan 8.370 nan 0.000 0.514 334 G N 0.715 109.554 108.800 0.064 0.000 3.075 334 G HA2 0.396 4.355 3.960 -0.000 0.000 0.253 334 G HA3 0.396 4.355 3.960 -0.000 0.000 0.253 334 G C -0.702 174.406 174.900 0.347 0.000 1.353 334 G CA -0.665 44.619 45.100 0.306 0.000 1.051 334 G HN 0.333 nan 8.290 nan 0.000 0.553 335 L N 0.898 122.299 121.223 0.297 0.000 2.418 335 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 335 L C -0.257 176.641 176.870 0.047 0.000 1.135 335 L CA -0.394 54.529 54.840 0.139 0.000 0.870 335 L CB 0.099 42.208 42.059 0.082 0.000 1.154 335 L HN 0.151 nan 8.230 nan 0.000 0.462 336 I N 4.984 125.541 120.570 -0.021 0.000 2.315 336 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 336 I C 0.462 176.525 176.117 -0.091 0.000 1.006 336 I CA -0.134 61.093 61.300 -0.123 0.000 1.265 336 I CB 0.852 38.779 38.000 -0.121 0.000 1.387 336 I HN 0.739 nan 8.210 nan 0.000 0.475 337 T N 2.895 117.391 114.554 -0.097 0.000 2.887 337 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 337 T C 0.376 175.083 174.700 0.011 0.000 1.021 337 T CA -0.622 61.476 62.100 -0.004 0.000 1.000 337 T CB 2.226 71.093 68.868 -0.002 0.000 1.034 337 T HN 0.369 nan 8.240 nan 0.000 0.467 338 V N -1.366 118.592 119.914 0.072 0.000 3.346 338 V HA 0.822 4.942 4.120 -0.000 0.000 0.309 338 V C 0.351 176.455 176.094 0.017 0.000 1.457 338 V CA 0.279 62.557 62.300 -0.036 0.000 1.069 338 V CB -0.858 31.062 31.823 0.162 0.000 0.944 338 V HN 1.395 nan 8.190 nan 0.000 0.449 339 A N 0.000 122.913 122.820 0.156 0.000 2.254 339 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 339 A CA 0.000 52.145 52.037 0.180 0.000 0.836 339 A CB 0.000 19.102 19.000 0.170 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486