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 1q19_1_D DATA FIRST_RESID 2 DATA SEQUENCE SNSFCVVYKG SDTDINNIQR DFDGKGEALS NGYLFIEQNG HYQKCEMERG DATA SEQUENCE TAYLIGSLYN RTFLIGLAGV WEGEAYLAND AELLALLFTR LGANALALAE DATA SEQUENCE GDFCFFIDEP NGELTVITES RGFSPVHVVQ GKKAWMTNSL KLVTAAEGEG DATA SEQUENCE ALWFEEEALV CQSLMRADTY TPVKNAQRLK PGAVHVLTHD SEGYSFVESR DATA SEQUENCE TLTTPASNQL LALPREPLLA LIDRYLNAPL EDLAPRFDTV GIPLSGGLDS DATA SEQUENCE SLVTALASRH FKKLNTYSIG TELSNEFEFS QQVADALGTH HQMKILSETE DATA SEQUENCE VINGIIESIY YNEIFDGLSA EIQSGLFNVY RQAQGQVSCM LTGYGSDLLF DATA SEQUENCE GGILKPGAQY DNPNQLLAEQ VYRTRWTGEF ATHGASCYGI DIRHPFWSHS DATA SEQUENCE LISLCHALHP DYKIFDNEVK NILREYADSL QLLPKDIVWR KKIGIHEGSS DATA SEQUENCE VNQAFANVLG STVDNYQTKS RFTYRVYQAF LRGRLSITDV TPSQLKDLIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.259 58.200 0.099 0.000 1.107 2 S CB 0.000 63.242 63.200 0.071 0.000 0.593 3 N N 0.997 119.756 118.700 0.098 0.000 2.232 3 N HA 0.175 4.950 4.740 0.058 0.000 0.240 3 N C -0.022 175.607 175.510 0.199 0.000 1.307 3 N CA 0.357 53.472 53.050 0.109 0.000 0.859 3 N CB 0.244 38.804 38.487 0.121 0.000 1.260 3 N HN 0.309 nan 8.380 nan 0.000 0.501 4 S N 0.314 116.086 115.700 0.120 0.000 2.655 4 S HA 0.758 5.263 4.470 0.058 0.000 0.265 4 S C -0.056 174.670 174.600 0.210 0.000 1.240 4 S CA -0.541 57.734 58.200 0.125 0.000 0.986 4 S CB 0.554 63.620 63.200 -0.224 0.000 0.985 4 S HN 0.359 nan 8.310 nan 0.000 0.562 5 F N -1.902 118.078 119.950 0.050 0.000 2.713 5 F HA 0.775 5.338 4.527 0.059 0.000 0.311 5 F C -0.953 174.909 175.800 0.103 0.000 1.141 5 F CA -1.335 56.706 58.000 0.067 0.000 0.939 5 F CB 0.706 39.742 39.000 0.061 0.000 1.325 5 F HN 1.101 nan 8.300 nan 0.000 0.453 6 C N 0.584 119.840 119.300 -0.073 0.000 3.288 6 C HA 0.946 5.441 4.460 0.058 0.000 0.318 6 C C -1.660 173.401 174.990 0.118 0.000 1.356 6 C CA -1.029 57.908 59.018 -0.135 0.000 1.359 6 C CB 1.207 28.970 27.740 0.040 0.000 1.688 6 C HN 1.007 nan 8.230 nan 0.000 0.467 7 V N 1.143 121.084 119.914 0.046 0.000 2.760 7 V HA 0.805 4.960 4.120 0.058 0.000 0.309 7 V C -0.716 175.294 176.094 -0.141 0.000 1.077 7 V CA -0.423 61.850 62.300 -0.044 0.000 0.910 7 V CB 1.665 33.371 31.823 -0.196 0.000 1.008 7 V HN 1.081 nan 8.190 nan 0.000 0.424 8 V N 5.379 125.108 119.914 -0.309 0.000 2.531 8 V HA 0.545 4.700 4.120 0.058 0.000 0.301 8 V C -1.244 174.625 176.094 -0.374 0.000 1.034 8 V CA -0.633 61.253 62.300 -0.690 0.000 0.865 8 V CB 1.689 32.616 31.823 -1.492 0.000 0.995 8 V HN 0.810 nan 8.190 nan 0.000 0.424 9 Y N 7.060 127.118 120.300 -0.404 0.000 2.480 9 Y HA 0.341 4.926 4.550 0.058 0.000 0.341 9 Y C 1.120 176.862 175.900 -0.263 0.000 1.031 9 Y CA 0.136 58.083 58.100 -0.254 0.000 1.295 9 Y CB 0.146 38.522 38.460 -0.139 0.000 1.162 9 Y HN 0.858 nan 8.280 nan 0.000 0.523 10 K N 3.120 123.102 120.400 -0.697 0.000 3.129 10 K HA -0.190 4.165 4.320 0.058 0.000 0.273 10 K C 0.517 176.933 176.600 -0.306 0.000 1.123 10 K CA 0.525 56.473 56.287 -0.565 0.000 0.800 10 K CB -1.618 30.471 32.500 -0.686 0.000 1.238 10 K HN 0.947 nan 8.250 nan 0.000 0.492 11 G N 0.911 109.567 108.800 -0.240 0.000 2.636 11 G HA2 0.329 4.324 3.960 0.058 0.000 0.246 11 G HA3 0.329 4.324 3.960 0.058 0.000 0.246 11 G C 0.260 175.202 174.900 0.069 0.000 1.216 11 G CA 0.116 45.142 45.100 -0.124 0.000 0.854 11 G HN 0.288 nan 8.290 nan 0.000 0.572 12 S N -1.160 114.576 115.700 0.060 0.000 2.739 12 S HA 0.403 4.908 4.470 0.058 0.000 0.306 12 S C 0.833 175.444 174.600 0.020 0.000 1.115 12 S CA 0.086 58.343 58.200 0.096 0.000 0.985 12 S CB 1.900 65.116 63.200 0.027 0.000 1.133 12 S HN 0.595 nan 8.310 nan 0.000 0.541 13 D N 0.260 120.664 120.400 0.007 0.000 2.264 13 D HA -0.049 4.626 4.640 0.058 0.000 0.208 13 D C 1.441 177.661 176.300 -0.133 0.000 0.966 13 D CA 1.273 55.177 54.000 -0.160 0.000 0.864 13 D CB -1.155 39.620 40.800 -0.042 0.000 0.933 13 D HN 0.501 nan 8.370 nan 0.000 0.499 14 T N 0.683 115.202 114.554 -0.059 0.000 2.708 14 T HA -0.143 4.242 4.350 0.058 0.000 0.266 14 T C 1.262 175.937 174.700 -0.043 0.000 1.037 14 T CA 1.492 63.568 62.100 -0.040 0.000 1.146 14 T CB -0.335 68.526 68.868 -0.011 0.000 0.865 14 T HN 0.186 nan 8.240 nan 0.000 0.435 15 D N 1.280 121.670 120.400 -0.018 0.000 2.126 15 D HA -0.112 4.563 4.640 0.058 0.000 0.190 15 D C 2.153 178.434 176.300 -0.032 0.000 1.001 15 D CA 1.029 55.065 54.000 0.060 0.000 0.841 15 D CB -0.256 40.636 40.800 0.153 0.000 0.949 15 D HN 0.266 nan 8.370 nan 0.000 0.446 16 I N 1.650 122.124 120.570 -0.159 0.000 2.142 16 I HA -0.212 3.993 4.170 0.058 0.000 0.240 16 I C 2.042 178.053 176.117 -0.176 0.000 1.078 16 I CA 1.002 62.170 61.300 -0.221 0.000 1.343 16 I CB -1.303 36.499 38.000 -0.330 0.000 1.046 16 I HN 0.007 nan 8.210 nan 0.000 0.405 17 N N 1.510 120.136 118.700 -0.124 0.000 2.104 17 N HA -0.186 4.589 4.740 0.058 0.000 0.190 17 N C 1.566 177.029 175.510 -0.079 0.000 1.024 17 N CA 1.214 54.218 53.050 -0.077 0.000 0.853 17 N CB -0.541 37.913 38.487 -0.054 0.000 1.008 17 N HN 0.401 nan 8.380 nan 0.000 0.424 18 N N 1.267 119.920 118.700 -0.079 0.000 2.104 18 N HA -0.064 4.711 4.740 0.058 0.000 0.190 18 N C 1.959 177.409 175.510 -0.100 0.000 1.024 18 N CA 0.603 53.609 53.050 -0.073 0.000 0.853 18 N CB -0.365 38.089 38.487 -0.055 0.000 1.008 18 N HN 0.328 nan 8.380 nan 0.000 0.424 19 I N 1.375 121.848 120.570 -0.160 0.000 2.179 19 I HA -0.262 3.943 4.170 0.058 0.000 0.242 19 I C 1.984 178.011 176.117 -0.150 0.000 1.088 19 I CA 1.093 62.265 61.300 -0.214 0.000 1.357 19 I CB -0.314 37.352 38.000 -0.557 0.000 1.051 19 I HN 0.153 nan 8.210 nan 0.000 0.409 20 Q N 0.184 119.885 119.800 -0.166 0.000 2.439 20 Q HA -0.210 4.165 4.340 0.058 0.000 0.211 20 Q C 2.148 178.143 176.000 -0.009 0.000 0.978 20 Q CA 0.708 56.506 55.803 -0.008 0.000 0.897 20 Q CB -0.234 28.533 28.738 0.048 0.000 0.956 20 Q HN 0.438 nan 8.270 nan 0.000 0.483 21 R N 0.571 121.037 120.500 -0.056 0.000 2.153 21 R HA -0.111 4.264 4.340 0.058 0.000 0.218 21 R C 0.402 176.624 176.300 -0.130 0.000 1.072 21 R CA 1.306 57.362 56.100 -0.073 0.000 0.990 21 R CB 0.421 30.677 30.300 -0.073 0.000 0.889 21 R HN 0.208 nan 8.270 nan 0.000 0.452 22 D N -1.298 118.979 120.400 -0.206 0.000 2.473 22 D HA 0.100 4.775 4.640 0.058 0.000 0.230 22 D C -0.586 175.278 176.300 -0.726 0.000 1.097 22 D CA 0.360 54.067 54.000 -0.488 0.000 0.861 22 D CB 0.584 40.980 40.800 -0.672 0.000 1.114 22 D HN 0.008 nan 8.370 nan 0.000 0.500 23 F N 1.601 121.548 119.950 -0.004 0.000 2.539 23 F HA 0.276 4.837 4.527 0.056 0.000 0.318 23 F C 0.144 176.038 175.800 0.157 0.000 1.135 23 F CA -1.159 56.883 58.000 0.071 0.000 0.915 23 F CB 1.690 40.737 39.000 0.078 0.000 1.176 23 F HN -0.414 nan 8.300 nan 0.000 0.440 24 D N 1.683 122.272 120.400 0.314 0.000 2.345 24 D HA 0.584 5.259 4.640 0.058 0.000 0.247 24 D C 0.550 177.033 176.300 0.306 0.000 1.108 24 D CA 0.588 54.741 54.000 0.256 0.000 0.894 24 D CB 1.749 42.639 40.800 0.149 0.000 1.203 24 D HN 0.829 nan 8.370 nan 0.000 0.430 25 G N 0.711 109.665 108.800 0.256 0.000 2.512 25 G HA2 0.355 4.350 3.960 0.058 0.000 0.181 25 G HA3 0.355 4.350 3.960 0.058 0.000 0.181 25 G C -1.644 173.260 174.900 0.006 0.000 1.173 25 G CA -0.666 44.445 45.100 0.017 0.000 0.988 25 G HN 0.557 nan 8.290 nan 0.000 0.485 26 K N -0.989 119.244 120.400 -0.279 0.000 2.578 26 K HA 0.641 4.996 4.320 0.058 0.000 0.269 26 K C -0.576 175.979 176.600 -0.076 0.000 0.941 26 K CA -0.569 55.691 56.287 -0.046 0.000 0.847 26 K CB 1.897 34.388 32.500 -0.015 0.000 1.397 26 K HN 1.270 nan 8.250 nan 0.000 0.422 27 G N 0.987 109.881 108.800 0.156 0.000 2.379 27 G HA2 0.399 4.394 3.960 0.058 0.000 0.327 27 G HA3 0.399 4.394 3.960 0.058 0.000 0.327 27 G C -1.357 173.665 174.900 0.203 0.000 1.145 27 G CA -0.426 44.798 45.100 0.207 0.000 0.905 27 G HN 0.632 nan 8.290 nan 0.000 0.466 28 E N 1.454 121.783 120.200 0.215 0.000 2.185 28 E HA 0.543 4.928 4.350 0.058 0.000 0.261 28 E C 0.177 176.896 176.600 0.198 0.000 0.879 28 E CA -0.810 55.706 56.400 0.193 0.000 0.756 28 E CB 1.439 31.212 29.700 0.121 0.000 1.152 28 E HN 0.642 nan 8.360 nan 0.000 0.416 29 A N 4.839 127.732 122.820 0.121 0.000 2.462 29 A HA 0.341 4.696 4.320 0.058 0.000 0.243 29 A C -0.372 177.135 177.584 -0.128 0.000 1.076 29 A CA 0.041 51.939 52.037 -0.233 0.000 0.773 29 A CB 0.259 19.058 19.000 -0.335 0.000 1.010 29 A HN 0.705 nan 8.150 nan 0.000 0.493 30 L N 1.346 122.447 121.223 -0.203 0.000 2.391 30 L HA 0.391 4.766 4.340 0.058 0.000 0.266 30 L C 2.034 178.840 176.870 -0.106 0.000 1.035 30 L CA 0.069 54.853 54.840 -0.093 0.000 0.877 30 L CB 0.946 42.940 42.059 -0.109 0.000 1.504 30 L HN 0.904 nan 8.230 nan 0.000 0.503 31 S N 0.257 115.935 115.700 -0.037 0.000 2.377 31 S HA -0.205 4.300 4.470 0.058 0.000 0.224 31 S C 0.756 175.295 174.600 -0.100 0.000 1.042 31 S CA 2.159 60.337 58.200 -0.037 0.000 1.086 31 S CB -0.394 62.815 63.200 0.015 0.000 0.995 31 S HN 0.723 nan 8.310 nan 0.000 0.428 32 N N 0.622 119.250 118.700 -0.120 0.000 2.642 32 N HA 0.560 5.335 4.740 0.058 0.000 0.308 32 N C -0.307 175.008 175.510 -0.324 0.000 1.914 32 N CA 0.049 52.967 53.050 -0.220 0.000 0.893 32 N CB 1.480 39.854 38.487 -0.189 0.000 1.322 32 N HN 0.554 nan 8.380 nan 0.000 0.490 33 G N -0.127 108.481 108.800 -0.319 0.000 2.336 33 G HA2 0.162 4.157 3.960 0.058 0.000 0.286 33 G HA3 0.162 4.157 3.960 0.058 0.000 0.286 33 G C -2.322 172.356 174.900 -0.370 0.000 1.269 33 G CA -0.587 44.320 45.100 -0.323 0.000 0.873 33 G HN 0.044 nan 8.290 nan 0.000 0.494 34 Y N -0.636 119.564 120.300 -0.168 0.000 2.524 34 Y HA 0.786 5.371 4.550 0.058 0.000 0.344 34 Y C -0.104 175.741 175.900 -0.091 0.000 1.012 34 Y CA -0.994 57.044 58.100 -0.103 0.000 1.068 34 Y CB 2.371 40.786 38.460 -0.074 0.000 1.249 34 Y HN 0.521 nan 8.280 nan 0.000 0.468 35 L N 4.333 125.667 121.223 0.185 0.000 2.381 35 L HA 0.541 4.916 4.340 0.058 0.000 0.274 35 L C -2.124 174.857 176.870 0.184 0.000 0.988 35 L CA -0.580 54.322 54.840 0.104 0.000 0.824 35 L CB 1.391 43.424 42.059 -0.045 0.000 1.263 35 L HN 0.675 nan 8.230 nan 0.000 0.410 36 F N 6.136 126.128 119.950 0.071 0.000 2.508 36 F HA 0.713 5.275 4.527 0.058 0.000 0.325 36 F C -1.022 174.817 175.800 0.066 0.000 1.090 36 F CA -0.760 57.269 58.000 0.049 0.000 0.945 36 F CB 1.748 40.779 39.000 0.051 0.000 1.156 36 F HN 0.447 nan 8.300 nan 0.000 0.463 37 I N 4.663 124.676 120.570 -0.928 0.000 2.571 37 I HA 0.305 4.510 4.170 0.058 0.000 0.289 37 I C -0.776 174.904 176.117 -0.728 0.000 1.115 37 I CA -0.230 60.748 61.300 -0.537 0.000 1.045 37 I CB 1.821 39.608 38.000 -0.356 0.000 1.238 37 I HN 0.678 nan 8.210 nan 0.000 0.424 38 E N 4.202 124.210 120.200 -0.320 0.000 2.436 38 E HA -0.070 4.315 4.350 0.058 0.000 0.262 38 E C 0.434 176.977 176.600 -0.095 0.000 1.063 38 E CA 0.194 56.522 56.400 -0.120 0.000 0.944 38 E CB 0.622 30.345 29.700 0.039 0.000 0.950 38 E HN 0.575 nan 8.360 nan 0.000 0.444 39 Q N 1.511 121.304 119.800 -0.012 0.000 2.156 39 Q HA -0.224 4.151 4.340 0.058 0.000 0.211 39 Q C 0.478 176.470 176.000 -0.012 0.000 0.995 39 Q CA 1.744 57.549 55.803 0.005 0.000 0.877 39 Q CB 0.059 28.827 28.738 0.050 0.000 0.920 39 Q HN 0.360 nan 8.270 nan 0.000 0.416 40 N N -0.149 118.536 118.700 -0.025 0.000 2.380 40 N HA 0.220 4.995 4.740 0.058 0.000 0.255 40 N C -0.748 174.646 175.510 -0.193 0.000 1.158 40 N CA 0.489 53.489 53.050 -0.082 0.000 0.878 40 N CB 0.813 39.273 38.487 -0.046 0.000 1.138 40 N HN 0.148 nan 8.380 nan 0.000 0.509 41 G N -0.276 108.442 108.800 -0.137 0.000 2.367 41 G HA2 0.327 4.322 3.960 0.058 0.000 0.314 41 G HA3 0.327 4.322 3.960 0.058 0.000 0.314 41 G C -0.514 174.324 174.900 -0.102 0.000 1.130 41 G CA -0.296 44.732 45.100 -0.119 0.000 0.864 41 G HN 0.257 nan 8.290 nan 0.000 0.486 42 H N 0.287 119.457 119.070 0.167 0.000 2.467 42 H HA 0.485 5.076 4.556 0.058 0.000 0.331 42 H C -0.862 174.612 175.328 0.243 0.000 1.120 42 H CA -0.024 56.122 56.048 0.163 0.000 1.270 42 H CB 1.718 31.540 29.762 0.099 0.000 1.466 42 H HN 0.668 nan 8.280 nan 0.000 0.504 43 Y N -0.290 120.089 120.300 0.131 0.000 2.521 43 Y HA 0.392 4.977 4.550 0.058 0.000 0.328 43 Y C -1.714 174.196 175.900 0.018 0.000 1.151 43 Y CA -0.994 57.138 58.100 0.052 0.000 1.054 43 Y CB 1.121 39.607 38.460 0.043 0.000 1.338 43 Y HN 0.329 nan 8.280 nan 0.000 0.453 44 Q N 3.251 122.998 119.800 -0.088 0.000 2.433 44 Q HA 0.551 4.926 4.340 0.058 0.000 0.279 44 Q C -1.369 174.516 176.000 -0.191 0.000 1.105 44 Q CA -0.981 54.695 55.803 -0.211 0.000 0.815 44 Q CB 3.194 31.846 28.738 -0.143 0.000 1.403 44 Q HN 0.913 nan 8.270 nan 0.000 0.435 45 K N -1.147 119.091 120.400 -0.271 0.000 2.443 45 K HA 0.821 5.176 4.320 0.058 0.000 0.251 45 K C -1.093 175.332 176.600 -0.291 0.000 0.972 45 K CA -0.797 55.247 56.287 -0.405 0.000 0.833 45 K CB 2.023 34.195 32.500 -0.547 0.000 1.317 45 K HN 0.583 nan 8.250 nan 0.000 0.441 46 C N 1.331 120.446 119.300 -0.307 0.000 2.891 46 C HA 0.390 4.885 4.460 0.058 0.000 0.342 46 C C -1.345 173.543 174.990 -0.170 0.000 1.126 46 C CA -0.462 58.448 59.018 -0.180 0.000 1.322 46 C CB 1.512 29.192 27.740 -0.099 0.000 1.763 46 C HN 0.903 nan 8.230 nan 0.000 0.491 47 E N 4.806 124.939 120.200 -0.112 0.000 2.194 47 E HA 0.418 4.803 4.350 0.058 0.000 0.284 47 E C -0.271 176.304 176.600 -0.041 0.000 1.035 47 E CA 0.235 56.588 56.400 -0.079 0.000 0.836 47 E CB 1.259 30.925 29.700 -0.056 0.000 1.070 47 E HN 0.723 nan 8.360 nan 0.000 0.401 48 M N 1.613 121.196 119.600 -0.030 0.000 2.777 48 M HA 0.166 4.681 4.480 0.058 0.000 0.307 48 M C 1.059 177.369 176.300 0.017 0.000 1.228 48 M CA -0.706 54.597 55.300 0.006 0.000 0.871 48 M CB 1.285 33.891 32.600 0.010 0.000 1.721 48 M HN 0.215 nan 8.290 nan 0.000 0.487 49 E N 0.734 120.956 120.200 0.038 0.000 2.047 49 E HA -0.187 4.198 4.350 0.058 0.000 0.191 49 E C 1.252 177.876 176.600 0.041 0.000 0.987 49 E CA 1.395 57.818 56.400 0.038 0.000 0.799 49 E CB -0.322 29.407 29.700 0.048 0.000 0.752 49 E HN 0.520 nan 8.360 nan 0.000 0.449 50 R N 0.437 120.970 120.500 0.054 0.000 2.325 50 R HA 0.307 4.682 4.340 0.058 0.000 0.214 50 R C 0.531 176.856 176.300 0.042 0.000 0.961 50 R CA 0.501 56.635 56.100 0.057 0.000 1.086 50 R CB -0.003 30.348 30.300 0.084 0.000 1.037 50 R HN 0.147 nan 8.270 nan 0.000 0.493 51 G N -0.415 108.401 108.800 0.027 0.000 2.293 51 G HA2 -0.092 3.903 3.960 0.058 0.000 0.282 51 G HA3 -0.092 3.903 3.960 0.058 0.000 0.282 51 G C -1.251 173.646 174.900 -0.004 0.000 1.299 51 G CA -0.623 44.492 45.100 0.025 0.000 1.018 51 G HN 0.055 nan 8.290 nan 0.000 0.478 52 T N 1.165 115.727 114.554 0.013 0.000 2.767 52 T HA 0.686 5.071 4.350 0.058 0.000 0.288 52 T C 0.515 175.139 174.700 -0.126 0.000 0.963 52 T CA 0.671 62.732 62.100 -0.064 0.000 1.019 52 T CB 1.328 70.191 68.868 -0.007 0.000 0.923 52 T HN 1.579 nan 8.240 nan 0.000 0.468 53 A N 3.712 126.351 122.820 -0.303 0.000 2.290 53 A HA 0.698 5.053 4.320 0.058 0.000 0.310 53 A C -1.134 176.046 177.584 -0.673 0.000 1.202 53 A CA -0.566 51.178 52.037 -0.489 0.000 0.837 53 A CB 0.258 19.034 19.000 -0.373 0.000 1.139 53 A HN 0.854 nan 8.150 nan 0.000 0.509 54 Y N 1.691 121.437 120.300 -0.923 0.000 2.409 54 Y HA 0.517 5.103 4.550 0.059 0.000 0.343 54 Y C -0.166 175.247 175.900 -0.812 0.000 0.973 54 Y CA -0.829 56.746 58.100 -0.874 0.000 1.064 54 Y CB 2.194 39.836 38.460 -1.363 0.000 1.207 54 Y HN 0.513 nan 8.280 nan 0.000 0.452 55 L N 6.271 127.366 121.223 -0.213 0.000 2.388 55 L HA 0.555 4.930 4.340 0.058 0.000 0.267 55 L C -1.390 175.501 176.870 0.035 0.000 0.995 55 L CA -0.429 54.396 54.840 -0.025 0.000 0.864 55 L CB 0.445 42.546 42.059 0.069 0.000 1.216 55 L HN 0.668 nan 8.230 nan 0.000 0.430 56 I N 4.674 125.238 120.570 -0.010 0.000 2.359 56 I HA 0.726 4.931 4.170 0.058 0.000 0.294 56 I C 0.864 177.037 176.117 0.093 0.000 0.987 56 I CA 0.040 61.333 61.300 -0.012 0.000 1.225 56 I CB 1.624 39.387 38.000 -0.395 0.000 1.366 56 I HN 0.778 nan 8.210 nan 0.000 0.466 57 G N 4.322 113.229 108.800 0.178 0.000 2.341 57 G HA2 -0.074 3.921 3.960 0.058 0.000 0.196 57 G HA3 -0.074 3.921 3.960 0.058 0.000 0.196 57 G C -0.881 174.145 174.900 0.209 0.000 1.231 57 G CA -0.578 44.655 45.100 0.223 0.000 1.155 57 G HN 0.611 nan 8.290 nan 0.000 0.529 58 S N -1.026 114.771 115.700 0.162 0.000 2.661 58 S HA 0.831 5.336 4.470 0.058 0.000 0.285 58 S C -0.691 173.884 174.600 -0.041 0.000 1.138 58 S CA -0.698 57.551 58.200 0.081 0.000 0.855 58 S CB 1.824 65.117 63.200 0.154 0.000 1.136 58 S HN 0.771 nan 8.310 nan 0.000 0.484 59 L N 1.772 122.959 121.223 -0.061 0.000 2.362 59 L HA 0.465 4.840 4.340 0.058 0.000 0.275 59 L C -0.559 176.340 176.870 0.048 0.000 0.998 59 L CA -0.679 54.083 54.840 -0.131 0.000 0.820 59 L CB 1.191 43.163 42.059 -0.145 0.000 1.270 59 L HN 0.743 nan 8.230 nan 0.000 0.415 60 Y N 0.384 120.681 120.300 -0.005 0.000 2.509 60 Y HA 0.048 4.633 4.550 0.057 0.000 0.270 60 Y C 1.317 177.210 175.900 -0.012 0.000 1.103 60 Y CA -0.497 57.584 58.100 -0.031 0.000 1.278 60 Y CB -0.110 38.295 38.460 -0.091 0.000 1.087 60 Y HN 0.636 nan 8.280 nan 0.000 0.542 61 N N 0.029 118.818 118.700 0.149 0.000 2.598 61 N HA 0.141 4.916 4.740 0.058 0.000 0.309 61 N C 0.730 176.319 175.510 0.131 0.000 1.645 61 N CA -0.224 52.908 53.050 0.136 0.000 0.936 61 N CB -0.130 38.434 38.487 0.129 0.000 1.323 61 N HN 0.104 nan 8.380 nan 0.000 0.497 62 R N -0.121 120.418 120.500 0.065 0.000 2.091 62 R HA -0.074 4.301 4.340 0.058 0.000 0.238 62 R C 1.168 177.479 176.300 0.018 0.000 1.136 62 R CA 2.171 58.278 56.100 0.012 0.000 0.959 62 R CB -0.309 29.982 30.300 -0.014 0.000 0.856 62 R HN 0.278 nan 8.270 nan 0.000 0.437 63 T N 0.922 115.508 114.554 0.053 0.000 2.635 63 T HA -0.231 4.154 4.350 0.058 0.000 0.267 63 T C 1.417 176.155 174.700 0.064 0.000 1.040 63 T CA 1.765 63.897 62.100 0.053 0.000 1.156 63 T CB -0.418 68.491 68.868 0.068 0.000 0.863 63 T HN 0.271 nan 8.240 nan 0.000 0.430 64 F N 1.574 121.517 119.950 -0.010 0.000 2.134 64 F HA -0.018 4.544 4.527 0.059 0.000 0.299 64 F C 1.932 177.710 175.800 -0.038 0.000 1.097 64 F CA 1.117 59.113 58.000 -0.007 0.000 1.264 64 F CB -0.409 38.600 39.000 0.015 0.000 1.001 64 F HN 0.038 nan 8.300 nan 0.000 0.479 65 L N 0.175 121.343 121.223 -0.092 0.000 2.046 65 L HA -0.222 4.153 4.340 0.058 0.000 0.208 65 L C 2.463 179.139 176.870 -0.323 0.000 1.077 65 L CA 1.401 56.105 54.840 -0.227 0.000 0.747 65 L CB -0.715 41.299 42.059 -0.075 0.000 0.896 65 L HN 0.192 nan 8.230 nan 0.000 0.432 66 I N -0.152 120.262 120.570 -0.259 0.000 2.361 66 I HA -0.192 4.013 4.170 0.058 0.000 0.251 66 I C 2.565 178.439 176.117 -0.404 0.000 1.133 66 I CA 1.307 62.401 61.300 -0.342 0.000 1.413 66 I CB -0.757 37.111 38.000 -0.221 0.000 1.073 66 I HN 0.285 nan 8.210 nan 0.000 0.424 67 G N 0.838 109.458 108.800 -0.299 0.000 2.422 67 G HA2 -0.221 3.774 3.960 0.058 0.000 0.218 67 G HA3 -0.221 3.774 3.960 0.058 0.000 0.218 67 G C 1.607 176.289 174.900 -0.363 0.000 1.140 67 G CA 0.377 45.322 45.100 -0.257 0.000 0.775 67 G HN 0.224 nan 8.290 nan 0.000 0.545 68 L N 1.197 122.127 121.223 -0.489 0.000 2.023 68 L HA 0.286 4.661 4.340 0.058 0.000 0.205 68 L C 3.044 179.547 176.870 -0.610 0.000 1.073 68 L CA 2.134 56.715 54.840 -0.433 0.000 0.745 68 L CB -0.776 41.023 42.059 -0.434 0.000 0.900 68 L HN 0.195 nan 8.230 nan 0.000 0.435 69 A N -0.616 121.708 122.820 -0.827 0.000 1.930 69 A HA -0.036 4.319 4.320 0.058 0.000 0.217 69 A C 2.281 179.015 177.584 -1.417 0.000 1.175 69 A CA 1.296 52.423 52.037 -1.517 0.000 0.627 69 A CB -1.567 16.904 19.000 -0.883 0.000 0.815 69 A HN 0.532 nan 8.150 nan 0.000 0.443 70 G N -0.499 107.766 108.800 -0.891 0.000 2.479 70 G HA2 -0.103 3.892 3.960 0.058 0.000 0.220 70 G HA3 -0.103 3.892 3.960 0.058 0.000 0.220 70 G C 1.357 176.008 174.900 -0.415 0.000 1.115 70 G CA 1.110 45.793 45.100 -0.696 0.000 0.757 70 G HN 0.328 nan 8.290 nan 0.000 0.560 71 V N -0.501 119.168 119.914 -0.408 0.000 2.594 71 V HA -0.117 4.038 4.120 0.058 0.000 0.253 71 V C 2.095 178.201 176.094 0.021 0.000 1.069 71 V CA 2.103 64.337 62.300 -0.110 0.000 1.082 71 V CB -0.495 31.355 31.823 0.045 0.000 0.680 71 V HN 0.920 nan 8.190 nan 0.000 0.469 72 W N -1.767 119.490 121.300 -0.072 0.000 2.782 72 W HA 0.501 5.195 4.660 0.058 0.000 0.268 72 W C 0.320 176.806 176.519 -0.056 0.000 1.043 72 W CA -0.221 57.090 57.345 -0.055 0.000 1.387 72 W CB 0.569 29.994 29.460 -0.057 0.000 0.904 72 W HN -0.134 nan 8.180 nan 0.000 0.625 73 E N 1.168 121.042 120.200 -0.542 0.000 2.220 73 E HA 0.300 4.685 4.350 0.058 0.000 0.256 73 E C 1.001 177.406 176.600 -0.325 0.000 0.881 73 E CA -0.213 56.007 56.400 -0.300 0.000 0.766 73 E CB 1.568 31.096 29.700 -0.285 0.000 1.187 73 E HN 0.187 nan 8.360 nan 0.000 0.419 74 G N 3.005 111.729 108.800 -0.126 0.000 2.443 74 G HA2 -0.219 3.776 3.960 0.058 0.000 0.219 74 G HA3 -0.219 3.776 3.960 0.058 0.000 0.219 74 G C 0.919 175.796 174.900 -0.039 0.000 1.131 74 G CA 0.349 45.442 45.100 -0.012 0.000 0.775 74 G HN 0.477 nan 8.290 nan 0.000 0.547 75 E N 0.624 120.770 120.200 -0.090 0.000 2.472 75 E HA 0.056 4.441 4.350 0.058 0.000 0.200 75 E C 2.637 179.136 176.600 -0.169 0.000 1.046 75 E CA 0.286 56.639 56.400 -0.078 0.000 0.871 75 E CB -0.042 29.624 29.700 -0.057 0.000 0.806 75 E HN 0.449 nan 8.360 nan 0.000 0.533 76 A N 0.590 123.195 122.820 -0.358 0.000 2.019 76 A HA -0.176 4.179 4.320 0.058 0.000 0.219 76 A C 1.426 178.750 177.584 -0.433 0.000 1.164 76 A CA 0.957 52.715 52.037 -0.465 0.000 0.644 76 A CB -0.550 18.028 19.000 -0.704 0.000 0.805 76 A HN 0.254 nan 8.150 nan 0.000 0.449 77 Y N -0.697 119.520 120.300 -0.138 0.000 2.497 77 Y HA 0.092 4.677 4.550 0.058 0.000 0.292 77 Y C 1.417 177.261 175.900 -0.094 0.000 1.137 77 Y CA 0.843 58.875 58.100 -0.113 0.000 1.285 77 Y CB -0.148 38.251 38.460 -0.101 0.000 0.991 77 Y HN 0.203 nan 8.280 nan 0.000 0.556 78 L N -1.224 120.007 121.223 0.014 0.000 3.184 78 L HA 0.459 4.834 4.340 0.058 0.000 0.283 78 L C 0.620 177.460 176.870 -0.050 0.000 1.218 78 L CA -0.454 54.379 54.840 -0.012 0.000 1.028 78 L CB 0.114 42.171 42.059 -0.002 0.000 1.400 78 L HN -0.069 nan 8.230 nan 0.000 0.591 79 A N 1.179 123.951 122.820 -0.080 0.000 2.388 79 A HA 0.403 4.758 4.320 0.058 0.000 0.257 79 A C 0.254 177.785 177.584 -0.087 0.000 1.095 79 A CA -0.352 51.633 52.037 -0.088 0.000 0.791 79 A CB 0.125 19.059 19.000 -0.110 0.000 1.029 79 A HN 0.478 nan 8.150 nan 0.000 0.489 80 N N 1.484 120.133 118.700 -0.085 0.000 2.381 80 N HA 0.067 4.842 4.740 0.058 0.000 0.254 80 N C 0.117 175.572 175.510 -0.091 0.000 1.264 80 N CA -0.109 52.886 53.050 -0.091 0.000 0.942 80 N CB 0.342 38.769 38.487 -0.101 0.000 1.190 80 N HN 0.508 nan 8.380 nan 0.000 0.495 81 D N -0.179 120.165 120.400 -0.093 0.000 2.149 81 D HA -0.241 4.434 4.640 0.058 0.000 0.194 81 D C 1.682 177.941 176.300 -0.069 0.000 1.001 81 D CA 2.191 56.133 54.000 -0.097 0.000 0.849 81 D CB -0.688 40.057 40.800 -0.092 0.000 0.939 81 D HN 0.721 nan 8.370 nan 0.000 0.449 82 A N 0.866 123.661 122.820 -0.041 0.000 1.873 82 A HA -0.189 4.166 4.320 0.058 0.000 0.215 82 A C 2.133 179.744 177.584 0.044 0.000 1.186 82 A CA 1.496 53.553 52.037 0.032 0.000 0.616 82 A CB -0.524 18.431 19.000 -0.075 0.000 0.823 82 A HN 0.190 nan 8.150 nan 0.000 0.442 83 E N -0.792 119.391 120.200 -0.028 0.000 2.110 83 E HA -0.172 4.213 4.350 0.058 0.000 0.193 83 E C 1.909 178.487 176.600 -0.036 0.000 0.988 83 E CA 1.109 57.493 56.400 -0.028 0.000 0.804 83 E CB -0.208 29.460 29.700 -0.054 0.000 0.745 83 E HN 0.481 nan 8.360 nan 0.000 0.458 84 L N 0.813 121.991 121.223 -0.075 0.000 2.017 84 L HA -0.156 4.219 4.340 0.058 0.000 0.208 84 L C 1.930 178.733 176.870 -0.111 0.000 1.073 84 L CA 1.610 56.382 54.840 -0.112 0.000 0.745 84 L CB -0.275 41.699 42.059 -0.141 0.000 0.894 84 L HN 0.146 nan 8.230 nan 0.000 0.432 85 L N -0.905 120.232 121.223 -0.144 0.000 2.217 85 L HA -0.097 4.278 4.340 0.058 0.000 0.211 85 L C 2.565 179.298 176.870 -0.229 0.000 1.107 85 L CA 0.908 55.576 54.840 -0.286 0.000 0.783 85 L CB -0.906 40.829 42.059 -0.540 0.000 0.919 85 L HN 0.375 nan 8.230 nan 0.000 0.442 86 A N 0.245 123.048 122.820 -0.029 0.000 1.930 86 A HA -0.118 4.237 4.320 0.058 0.000 0.217 86 A C 2.255 179.927 177.584 0.146 0.000 1.175 86 A CA 1.033 53.137 52.037 0.111 0.000 0.627 86 A CB -0.440 18.644 19.000 0.139 0.000 0.815 86 A HN 0.320 nan 8.150 nan 0.000 0.443 87 L N -0.593 120.692 121.223 0.105 0.000 2.017 87 L HA -0.178 4.197 4.340 0.058 0.000 0.208 87 L C 2.546 179.585 176.870 0.281 0.000 1.073 87 L CA 1.170 56.126 54.840 0.192 0.000 0.745 87 L CB -0.518 41.615 42.059 0.123 0.000 0.894 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 L N -1.558 119.780 121.223 0.192 0.000 2.093 88 L HA -0.232 4.143 4.340 0.058 0.000 0.208 88 L C 2.529 179.447 176.870 0.080 0.000 1.085 88 L CA 1.170 56.118 54.840 0.181 0.000 0.755 88 L CB -0.526 41.577 42.059 0.073 0.000 0.904 88 L HN 0.176 nan 8.230 nan 0.000 0.435 89 F N 1.359 121.268 119.950 -0.068 0.000 2.113 89 F HA -0.254 4.308 4.527 0.058 0.000 0.297 89 F C 2.802 178.584 175.800 -0.031 0.000 1.103 89 F CA 2.051 60.008 58.000 -0.072 0.000 1.248 89 F CB -0.230 38.713 39.000 -0.095 0.000 0.999 89 F HN 0.122 nan 8.300 nan 0.000 0.475 90 T N -1.970 112.701 114.554 0.196 0.000 2.985 90 T HA -0.093 4.292 4.350 0.058 0.000 0.266 90 T C 1.961 176.601 174.700 -0.099 0.000 1.076 90 T CA 1.101 63.247 62.100 0.077 0.000 1.135 90 T CB -0.234 68.720 68.868 0.144 0.000 0.890 90 T HN 0.205 nan 8.240 nan 0.000 0.480 91 R N 0.970 121.381 120.500 -0.147 0.000 2.090 91 R HA 0.386 4.761 4.340 0.058 0.000 0.219 91 R C 1.663 177.725 176.300 -0.396 0.000 1.100 91 R CA 0.972 56.837 56.100 -0.391 0.000 0.991 91 R CB -0.567 29.255 30.300 -0.797 0.000 0.893 91 R HN 0.482 nan 8.270 nan 0.000 0.443 92 L N 0.218 121.267 121.223 -0.291 0.000 2.959 92 L HA 0.455 4.830 4.340 0.058 0.000 0.259 92 L C 0.263 176.998 176.870 -0.225 0.000 1.185 92 L CA -0.160 54.537 54.840 -0.238 0.000 0.998 92 L CB 0.689 42.653 42.059 -0.159 0.000 1.337 92 L HN 0.455 nan 8.230 nan 0.000 0.555 93 G N 0.128 108.736 108.800 -0.320 0.000 2.814 93 G HA2 -0.177 3.818 3.960 0.058 0.000 0.677 93 G HA3 -0.177 3.818 3.960 0.058 0.000 0.677 93 G C 0.715 175.352 174.900 -0.438 0.000 1.429 93 G CA -0.237 44.606 45.100 -0.427 0.000 0.868 93 G HN 0.164 nan 8.290 nan 0.000 0.553 94 A N 0.050 122.583 122.820 -0.478 0.000 1.940 94 A HA -0.121 4.234 4.320 0.058 0.000 0.219 94 A C 2.257 179.816 177.584 -0.042 0.000 1.176 94 A CA 2.517 54.458 52.037 -0.159 0.000 0.631 94 A CB -0.556 18.453 19.000 0.014 0.000 0.814 94 A HN 0.975 nan 8.150 nan 0.000 0.446 95 N N 0.482 119.135 118.700 -0.079 0.000 2.258 95 N HA -0.143 4.632 4.740 0.058 0.000 0.187 95 N C 1.640 177.134 175.510 -0.026 0.000 1.012 95 N CA 1.466 54.488 53.050 -0.047 0.000 0.870 95 N CB -0.472 37.977 38.487 -0.063 0.000 0.977 95 N HN 0.523 nan 8.380 nan 0.000 0.434 96 A N -0.107 122.690 122.820 -0.038 0.000 2.015 96 A HA -0.032 4.322 4.320 0.058 0.000 0.219 96 A C 1.867 179.468 177.584 0.029 0.000 1.163 96 A CA 0.796 52.832 52.037 -0.002 0.000 0.646 96 A CB -0.402 18.592 19.000 -0.011 0.000 0.806 96 A HN 0.157 nan 8.150 nan 0.000 0.448 97 L N -0.674 120.568 121.223 0.032 0.000 2.456 97 L HA -0.019 4.355 4.340 0.058 0.000 0.224 97 L C 2.605 179.561 176.870 0.143 0.000 1.148 97 L CA 1.324 56.201 54.840 0.061 0.000 0.825 97 L CB -0.568 41.532 42.059 0.068 0.000 0.937 97 L HN 0.384 nan 8.230 nan 0.000 0.450 98 A N -1.257 121.613 122.820 0.084 0.000 2.235 98 A HA 0.038 4.393 4.320 0.058 0.000 0.208 98 A C 2.049 179.618 177.584 -0.024 0.000 1.172 98 A CA 0.608 52.667 52.037 0.037 0.000 0.786 98 A CB -0.503 18.474 19.000 -0.038 0.000 0.804 98 A HN 0.404 nan 8.150 nan 0.000 0.479 99 L N -0.982 120.281 121.223 0.067 0.000 2.509 99 L HA 0.167 4.542 4.340 0.058 0.000 0.222 99 L C 1.367 178.403 176.870 0.278 0.000 1.123 99 L CA 0.130 55.052 54.840 0.137 0.000 0.856 99 L CB -0.298 41.906 42.059 0.241 0.000 0.985 99 L HN 0.381 nan 8.230 nan 0.000 0.456 100 A N 0.638 123.614 122.820 0.260 0.000 2.316 100 A HA 0.493 4.848 4.320 0.058 0.000 0.284 100 A C -0.224 177.623 177.584 0.439 0.000 1.115 100 A CA -0.345 51.834 52.037 0.237 0.000 0.812 100 A CB 0.420 19.390 19.000 -0.051 0.000 1.064 100 A HN 0.240 nan 8.150 nan 0.000 0.489 101 E N 0.084 120.441 120.200 0.261 0.000 2.227 101 E HA 0.684 5.069 4.350 0.058 0.000 0.268 101 E C -0.056 176.529 176.600 -0.024 0.000 0.907 101 E CA -0.579 55.949 56.400 0.214 0.000 0.786 101 E CB 2.133 31.838 29.700 0.010 0.000 1.191 101 E HN 1.221 nan 8.360 nan 0.000 0.411 102 G N 1.643 110.306 108.800 -0.228 0.000 2.353 102 G HA2 -0.002 3.993 3.960 0.058 0.000 0.308 102 G HA3 -0.002 3.993 3.960 0.058 0.000 0.308 102 G C -1.684 173.054 174.900 -0.271 0.000 1.418 102 G CA -0.852 43.637 45.100 -1.019 0.000 0.966 102 G HN 0.665 nan 8.290 nan 0.000 0.638 103 D N -0.142 120.085 120.400 -0.289 0.000 2.741 103 D HA 0.443 5.118 4.640 0.058 0.000 0.233 103 D C 0.128 176.499 176.300 0.118 0.000 1.160 103 D CA -0.313 53.714 54.000 0.045 0.000 1.003 103 D CB -0.378 40.492 40.800 0.116 0.000 1.064 103 D HN 0.497 nan 8.370 nan 0.000 0.503 104 F N -0.771 119.209 119.950 0.051 0.000 2.639 104 F HA 0.731 5.294 4.527 0.060 0.000 0.339 104 F C -1.166 174.721 175.800 0.145 0.000 1.071 104 F CA -1.586 56.458 58.000 0.073 0.000 0.994 104 F CB 1.693 40.712 39.000 0.030 0.000 1.341 104 F HN 0.102 nan 8.300 nan 0.000 0.498 105 C N 2.825 122.320 119.300 0.325 0.000 2.642 105 C HA 0.681 5.176 4.460 0.058 0.000 0.344 105 C C -1.694 173.552 174.990 0.427 0.000 1.110 105 C CA -0.824 58.372 59.018 0.297 0.000 1.298 105 C CB 0.126 28.006 27.740 0.235 0.000 1.827 105 C HN 0.829 nan 8.230 nan 0.000 0.467 106 F N 7.545 127.705 119.950 0.349 0.000 2.458 106 F HA 0.868 5.430 4.527 0.058 0.000 0.336 106 F C -0.781 175.153 175.800 0.223 0.000 1.114 106 F CA -0.651 57.459 58.000 0.183 0.000 0.987 106 F CB 1.028 40.149 39.000 0.201 0.000 1.130 106 F HN 0.644 nan 8.300 nan 0.000 0.458 107 F N 5.209 124.893 119.950 -0.443 0.000 2.631 107 F HA 0.740 5.301 4.527 0.058 0.000 0.308 107 F C -2.038 173.502 175.800 -0.433 0.000 1.097 107 F CA -1.758 56.073 58.000 -0.283 0.000 0.952 107 F CB 0.956 39.919 39.000 -0.060 0.000 1.307 107 F HN 0.242 nan 8.300 nan 0.000 0.450 108 I N 2.080 122.639 120.570 -0.017 0.000 2.378 108 I HA 0.260 4.465 4.170 0.058 0.000 0.291 108 I C -1.094 175.128 176.117 0.176 0.000 0.992 108 I CA -0.602 60.674 61.300 -0.039 0.000 1.154 108 I CB 1.688 39.618 38.000 -0.116 0.000 1.315 108 I HN 0.604 nan 8.210 nan 0.000 0.448 109 D N 6.793 127.333 120.400 0.234 0.000 2.411 109 D HA 0.166 4.841 4.640 0.058 0.000 0.225 109 D C -0.376 176.001 176.300 0.128 0.000 1.156 109 D CA -0.127 54.000 54.000 0.212 0.000 0.874 109 D CB 0.602 41.572 40.800 0.284 0.000 1.034 109 D HN 0.403 nan 8.370 nan 0.000 0.502 110 E N 4.081 124.341 120.200 0.100 0.000 2.259 110 E HA 0.170 4.555 4.350 0.058 0.000 0.281 110 E C -1.576 175.067 176.600 0.072 0.000 1.027 110 E CA -1.814 54.633 56.400 0.078 0.000 0.838 110 E CB 1.355 31.101 29.700 0.076 0.000 1.066 110 E HN 0.287 nan 8.360 nan 0.000 0.401 111 P HA -0.292 nan 4.420 nan 0.000 0.219 111 P C 0.585 177.912 177.300 0.046 0.000 1.153 111 P CA 1.323 64.449 63.100 0.043 0.000 0.865 111 P CB 0.031 31.752 31.700 0.034 0.000 0.788 112 N N -1.582 117.153 118.700 0.059 0.000 2.609 112 N HA -0.058 4.717 4.740 0.058 0.000 0.190 112 N C 1.480 177.056 175.510 0.109 0.000 1.157 112 N CA 1.370 54.462 53.050 0.071 0.000 0.918 112 N CB -0.807 37.723 38.487 0.072 0.000 0.978 112 N HN 0.275 nan 8.380 nan 0.000 0.448 113 G N 0.823 109.692 108.800 0.115 0.000 2.253 113 G HA2 -0.355 3.640 3.960 0.058 0.000 0.251 113 G HA3 -0.355 3.640 3.960 0.058 0.000 0.251 113 G C -0.122 174.907 174.900 0.215 0.000 0.998 113 G CA 0.318 45.536 45.100 0.197 0.000 0.621 113 G HN 0.594 nan 8.290 nan 0.000 0.524 114 E N 1.493 121.779 120.200 0.144 0.000 2.166 114 E HA 0.461 4.846 4.350 0.058 0.000 0.279 114 E C 0.860 177.505 176.600 0.076 0.000 1.095 114 E CA -0.617 55.838 56.400 0.092 0.000 0.888 114 E CB -0.063 29.684 29.700 0.079 0.000 1.041 114 E HN 0.710 nan 8.360 nan 0.000 0.414 115 L N 2.118 123.373 121.223 0.052 0.000 2.334 115 L HA 0.643 5.018 4.340 0.058 0.000 0.275 115 L C -0.497 176.418 176.870 0.076 0.000 1.036 115 L CA -0.874 54.006 54.840 0.067 0.000 0.807 115 L CB 1.933 44.005 42.059 0.023 0.000 1.231 115 L HN 0.177 nan 8.230 nan 0.000 0.438 116 T N 2.753 117.378 114.554 0.119 0.000 2.770 116 T HA 0.495 4.880 4.350 0.058 0.000 0.283 116 T C -0.471 174.356 174.700 0.212 0.000 0.988 116 T CA -0.393 61.797 62.100 0.149 0.000 0.957 116 T CB 1.614 70.570 68.868 0.147 0.000 0.930 116 T HN 0.584 nan 8.240 nan 0.000 0.443 117 V N 5.282 125.346 119.914 0.251 0.000 2.628 117 V HA 0.743 4.898 4.120 0.058 0.000 0.306 117 V C -1.234 175.098 176.094 0.396 0.000 1.045 117 V CA -0.977 61.525 62.300 0.336 0.000 0.905 117 V CB 1.413 33.397 31.823 0.268 0.000 0.997 117 V HN 0.873 nan 8.190 nan 0.000 0.436 118 I N 5.388 126.228 120.570 0.450 0.000 2.466 118 I HA 0.464 4.669 4.170 0.058 0.000 0.289 118 I C 0.019 176.354 176.117 0.362 0.000 1.026 118 I CA -0.446 61.102 61.300 0.414 0.000 1.078 118 I CB 2.509 40.772 38.000 0.439 0.000 1.249 118 I HN 0.813 nan 8.210 nan 0.000 0.429 119 T N 1.329 116.040 114.554 0.262 0.000 2.902 119 T HA 0.502 4.887 4.350 0.058 0.000 0.283 119 T C -0.183 174.467 174.700 -0.083 0.000 1.009 119 T CA -0.968 61.185 62.100 0.088 0.000 1.051 119 T CB 1.457 70.397 68.868 0.120 0.000 0.999 119 T HN 0.553 nan 8.240 nan 0.000 0.474 120 E N 1.325 121.263 120.200 -0.436 0.000 2.422 120 E HA 0.237 4.622 4.350 0.058 0.000 0.260 120 E C 0.552 177.091 176.600 -0.102 0.000 1.108 120 E CA -0.408 55.691 56.400 -0.501 0.000 0.943 120 E CB 0.168 29.421 29.700 -0.745 0.000 0.961 120 E HN 0.642 nan 8.360 nan 0.000 0.443 121 S N 1.001 116.712 115.700 0.019 0.000 2.622 121 S HA 0.260 4.765 4.470 0.058 0.000 0.236 121 S C 0.557 175.146 174.600 -0.018 0.000 0.956 121 S CA -0.709 57.494 58.200 0.006 0.000 0.971 121 S CB -0.007 63.173 63.200 -0.034 0.000 0.782 121 S HN 0.451 nan 8.310 nan 0.000 0.468 122 R N -0.119 120.329 120.500 -0.087 0.000 2.556 122 R HA 0.335 4.710 4.340 0.058 0.000 0.276 122 R C 1.299 177.425 176.300 -0.289 0.000 0.931 122 R CA 0.698 56.645 56.100 -0.255 0.000 1.061 122 R CB 0.333 30.278 30.300 -0.592 0.000 1.432 122 R HN 0.582 nan 8.270 nan 0.000 0.547 123 G N 0.805 109.500 108.800 -0.175 0.000 2.163 123 G HA2 -0.265 3.730 3.960 0.058 0.000 0.213 123 G HA3 -0.265 3.730 3.960 0.058 0.000 0.213 123 G C 0.730 175.654 174.900 0.039 0.000 0.991 123 G CA 0.047 45.116 45.100 -0.051 0.000 0.653 123 G HN 0.299 nan 8.290 nan 0.000 0.518 124 F N 0.959 120.970 119.950 0.102 0.000 2.333 124 F HA 0.228 4.790 4.527 0.058 0.000 0.300 124 F C 1.888 177.722 175.800 0.055 0.000 1.083 124 F CA 1.426 59.499 58.000 0.122 0.000 1.395 124 F CB 0.382 39.449 39.000 0.112 0.000 1.056 124 F HN 0.309 nan 8.300 nan 0.000 0.529 125 S N -0.042 115.774 115.700 0.194 0.000 2.293 125 S HA 0.336 4.841 4.470 0.058 0.000 0.154 125 S C -2.665 172.022 174.600 0.146 0.000 1.602 125 S CA -1.464 56.825 58.200 0.149 0.000 1.260 125 S CB 0.076 63.361 63.200 0.143 0.000 1.270 125 S HN -0.256 nan 8.310 nan 0.000 0.416 126 P HA 0.163 nan 4.420 nan 0.000 0.266 126 P C -1.111 176.285 177.300 0.160 0.000 1.195 126 P CA -0.147 63.041 63.100 0.147 0.000 0.768 126 P CB 0.735 32.572 31.700 0.229 0.000 0.838 127 V N 3.899 123.836 119.914 0.039 0.000 2.638 127 V HA 0.338 4.493 4.120 0.058 0.000 0.306 127 V C -0.424 175.591 176.094 -0.132 0.000 1.052 127 V CA -0.498 61.823 62.300 0.035 0.000 0.885 127 V CB 1.663 33.522 31.823 0.059 0.000 0.999 127 V HN 0.586 nan 8.190 nan 0.000 0.424 128 H N 1.783 120.826 119.070 -0.046 0.000 2.670 128 H HA 0.785 5.376 4.556 0.058 0.000 0.361 128 H C -0.789 174.488 175.328 -0.083 0.000 1.169 128 H CA -0.675 55.335 56.048 -0.064 0.000 1.198 128 H CB 2.207 31.937 29.762 -0.053 0.000 1.700 128 H HN 0.400 nan 8.280 nan 0.000 0.542 129 V N 2.947 122.881 119.914 0.032 0.000 2.376 129 V HA 0.270 4.425 4.120 0.058 0.000 0.287 129 V C -0.626 175.469 176.094 0.002 0.000 1.015 129 V CA -0.629 61.668 62.300 -0.005 0.000 0.834 129 V CB 1.337 33.120 31.823 -0.066 0.000 1.001 129 V HN 0.456 nan 8.190 nan 0.000 0.428 130 V N 4.361 124.290 119.914 0.024 0.000 2.532 130 V HA 0.454 4.609 4.120 0.058 0.000 0.295 130 V C -0.083 176.019 176.094 0.013 0.000 1.041 130 V CA -0.664 61.614 62.300 -0.036 0.000 0.926 130 V CB 1.939 33.694 31.823 -0.113 0.000 0.992 130 V HN 0.857 nan 8.190 nan 0.000 0.457 131 Q N 2.728 122.474 119.800 -0.089 0.000 2.626 131 Q HA 0.524 4.898 4.340 0.058 0.000 0.239 131 Q C 0.172 176.090 176.000 -0.137 0.000 1.101 131 Q CA 0.099 55.865 55.803 -0.060 0.000 0.918 131 Q CB 0.754 29.441 28.738 -0.086 0.000 1.151 131 Q HN 0.907 nan 8.270 nan 0.000 0.531 132 G N 1.426 110.222 108.800 -0.007 0.000 2.975 132 G HA2 0.113 4.108 3.960 0.058 0.000 0.159 132 G HA3 0.113 4.108 3.960 0.058 0.000 0.159 132 G C 0.350 175.284 174.900 0.056 0.000 1.525 132 G CA -0.304 44.765 45.100 -0.051 0.000 1.075 132 G HN 0.514 nan 8.290 nan 0.000 0.574 133 K N -0.036 120.432 120.400 0.114 0.000 2.097 133 K HA 0.010 4.365 4.320 0.058 0.000 0.206 133 K C 0.630 177.300 176.600 0.118 0.000 1.049 133 K CA 0.999 57.352 56.287 0.109 0.000 0.933 133 K CB -0.074 32.493 32.500 0.111 0.000 0.717 133 K HN 0.165 nan 8.250 nan 0.000 0.442 134 K N -0.098 120.418 120.400 0.193 0.000 2.295 134 K HA 0.475 4.830 4.320 0.058 0.000 0.239 134 K C -1.110 175.551 176.600 0.102 0.000 0.991 134 K CA -0.775 55.555 56.287 0.072 0.000 0.845 134 K CB 2.037 34.472 32.500 -0.107 0.000 1.197 134 K HN -0.066 nan 8.250 nan 0.000 0.441 135 A N 1.375 124.205 122.820 0.017 0.000 2.320 135 A HA 0.419 4.774 4.320 0.058 0.000 0.287 135 A C -1.431 176.089 177.584 -0.106 0.000 1.181 135 A CA -0.301 51.772 52.037 0.060 0.000 0.831 135 A CB -0.165 18.888 19.000 0.088 0.000 1.102 135 A HN 0.555 nan 8.150 nan 0.000 0.513 136 W N 1.127 122.405 121.300 -0.037 0.000 2.719 136 W HA 0.719 5.416 4.660 0.061 0.000 0.352 136 W C 0.027 176.492 176.519 -0.090 0.000 1.085 136 W CA -0.615 56.692 57.345 -0.063 0.000 1.187 136 W CB 1.629 31.030 29.460 -0.099 0.000 1.417 136 W HN 0.465 nan 8.180 nan 0.000 0.557 137 M N 2.909 122.580 119.600 0.118 0.000 2.165 137 M HA 0.428 4.943 4.480 0.058 0.000 0.283 137 M C -1.152 175.098 176.300 -0.084 0.000 0.978 137 M CA 0.062 55.362 55.300 -0.001 0.000 0.948 137 M CB 1.874 34.438 32.600 -0.061 0.000 1.599 137 M HN 0.550 nan 8.290 nan 0.000 0.450 138 T N 1.760 116.230 114.554 -0.140 0.000 2.792 138 T HA 0.449 4.834 4.350 0.058 0.000 0.303 138 T C -0.377 174.147 174.700 -0.293 0.000 1.310 138 T CA -0.493 61.386 62.100 -0.370 0.000 1.007 138 T CB 1.236 69.955 68.868 -0.249 0.000 1.335 138 T HN 0.799 nan 8.240 nan 0.000 0.504 139 N N 0.957 119.396 118.700 -0.434 0.000 2.275 139 N HA 0.257 5.032 4.740 0.058 0.000 0.236 139 N C -0.666 174.833 175.510 -0.019 0.000 1.154 139 N CA -0.408 52.610 53.050 -0.053 0.000 0.866 139 N CB 0.774 39.349 38.487 0.148 0.000 1.093 139 N HN 0.283 nan 8.380 nan 0.000 0.515 140 S N 0.388 115.976 115.700 -0.186 0.000 2.614 140 S HA 0.359 4.864 4.470 0.058 0.000 0.259 140 S C 0.564 174.986 174.600 -0.296 0.000 1.118 140 S CA -0.630 57.408 58.200 -0.271 0.000 1.065 140 S CB 0.084 63.030 63.200 -0.424 0.000 1.121 140 S HN 0.184 nan 8.310 nan 0.000 0.458 141 L N 4.148 125.207 121.223 -0.272 0.000 2.201 141 L HA -0.029 4.346 4.340 0.058 0.000 0.212 141 L C 2.325 179.013 176.870 -0.302 0.000 1.105 141 L CA 1.000 55.659 54.840 -0.303 0.000 0.775 141 L CB -0.231 41.646 42.059 -0.303 0.000 0.913 141 L HN 0.603 nan 8.230 nan 0.000 0.440 142 K N 0.237 120.458 120.400 -0.299 0.000 2.209 142 K HA -0.138 4.217 4.320 0.058 0.000 0.204 142 K C 2.034 178.479 176.600 -0.259 0.000 1.048 142 K CA 1.035 57.187 56.287 -0.224 0.000 0.940 142 K CB -0.147 32.238 32.500 -0.192 0.000 0.729 142 K HN 0.325 nan 8.250 nan 0.000 0.451 143 L N 0.449 121.417 121.223 -0.426 0.000 2.093 143 L HA -0.166 4.208 4.340 0.058 0.000 0.208 143 L C 2.264 178.835 176.870 -0.500 0.000 1.085 143 L CA 0.791 55.371 54.840 -0.432 0.000 0.755 143 L CB -0.549 41.268 42.059 -0.404 0.000 0.904 143 L HN -0.031 nan 8.230 nan 0.000 0.435 144 V N -0.624 118.923 119.914 -0.611 0.000 2.343 144 V HA -0.261 3.894 4.120 0.058 0.000 0.247 144 V C 2.541 178.263 176.094 -0.620 0.000 1.051 144 V CA 2.253 63.986 62.300 -0.946 0.000 1.036 144 V CB -0.863 30.457 31.823 -0.838 0.000 0.654 144 V HN 0.460 nan 8.190 nan 0.000 0.451 145 T N 0.739 115.075 114.554 -0.364 0.000 2.643 145 T HA -0.167 4.218 4.350 0.058 0.000 0.264 145 T C 2.115 176.720 174.700 -0.157 0.000 1.045 145 T CA 1.751 63.728 62.100 -0.205 0.000 1.155 145 T CB -0.560 68.249 68.868 -0.099 0.000 0.863 145 T HN 0.566 nan 8.240 nan 0.000 0.420 146 A N 1.108 123.871 122.820 -0.095 0.000 2.032 146 A HA 0.032 4.387 4.320 0.058 0.000 0.221 146 A C 2.439 179.954 177.584 -0.116 0.000 1.165 146 A CA 2.056 54.068 52.037 -0.041 0.000 0.645 146 A CB -0.815 18.269 19.000 0.140 0.000 0.807 146 A HN 0.548 nan 8.150 nan 0.000 0.453 147 A N -1.056 121.631 122.820 -0.221 0.000 1.924 147 A HA 0.114 4.469 4.320 0.058 0.000 0.211 147 A C 1.817 179.336 177.584 -0.107 0.000 1.198 147 A CA 1.054 52.984 52.037 -0.178 0.000 0.657 147 A CB -0.053 18.785 19.000 -0.271 0.000 0.852 147 A HN 0.514 nan 8.150 nan 0.000 0.454 148 E N -1.202 118.889 120.200 -0.182 0.000 2.460 148 E HA 0.392 4.777 4.350 0.058 0.000 0.200 148 E C 0.665 177.227 176.600 -0.064 0.000 1.011 148 E CA 0.269 56.621 56.400 -0.081 0.000 0.912 148 E CB 0.586 30.231 29.700 -0.091 0.000 0.953 148 E HN 0.641 nan 8.360 nan 0.000 0.494 149 G N 1.442 110.190 108.800 -0.087 0.000 2.408 149 G HA2 -0.206 3.788 3.960 0.058 0.000 0.682 149 G HA3 -0.206 3.788 3.960 0.058 0.000 0.682 149 G C -0.021 174.854 174.900 -0.042 0.000 1.303 149 G CA -0.242 44.829 45.100 -0.048 0.000 0.966 149 G HN 0.082 nan 8.290 nan 0.000 0.560 150 E N -0.597 119.596 120.200 -0.011 0.000 2.106 150 E HA -0.007 4.378 4.350 0.058 0.000 0.192 150 E C 2.235 178.865 176.600 0.050 0.000 0.984 150 E CA 1.246 57.654 56.400 0.014 0.000 0.806 150 E CB -0.398 29.311 29.700 0.016 0.000 0.750 150 E HN 0.829 nan 8.360 nan 0.000 0.458 151 G N -0.401 108.434 108.800 0.058 0.000 3.262 151 G HA2 0.164 4.159 3.960 0.058 0.000 0.228 151 G HA3 0.164 4.159 3.960 0.058 0.000 0.228 151 G C 1.054 176.046 174.900 0.154 0.000 1.197 151 G CA 0.431 45.604 45.100 0.121 0.000 0.819 151 G HN 0.290 nan 8.290 nan 0.000 0.531 152 A N 0.245 123.081 122.820 0.025 0.000 1.874 152 A HA 0.342 4.697 4.320 0.058 0.000 0.214 152 A C 1.125 178.565 177.584 -0.240 0.000 1.189 152 A CA 0.367 52.345 52.037 -0.099 0.000 0.615 152 A CB -0.091 18.792 19.000 -0.196 0.000 0.830 152 A HN 0.327 nan 8.150 nan 0.000 0.443 153 L N 0.624 121.722 121.223 -0.209 0.000 2.276 153 L HA 0.266 4.641 4.340 0.058 0.000 0.286 153 L C -0.893 175.792 176.870 -0.308 0.000 1.061 153 L CA -0.772 53.814 54.840 -0.423 0.000 0.807 153 L CB 0.733 42.474 42.059 -0.530 0.000 1.177 153 L HN 0.398 nan 8.230 nan 0.000 0.429 154 W N 3.172 124.177 121.300 -0.491 0.000 2.469 154 W HA 0.482 5.175 4.660 0.055 0.000 0.320 154 W C -0.452 175.768 176.519 -0.497 0.000 1.086 154 W CA -1.214 55.934 57.345 -0.329 0.000 1.211 154 W CB 0.513 29.881 29.460 -0.153 0.000 1.298 154 W HN 0.150 nan 8.180 nan 0.000 0.525 155 F N 1.060 121.144 119.950 0.223 0.000 2.492 155 F HA 0.301 4.868 4.527 0.066 0.000 0.327 155 F C 0.625 176.527 175.800 0.170 0.000 1.079 155 F CA -1.257 56.852 58.000 0.183 0.000 0.967 155 F CB 1.327 40.416 39.000 0.147 0.000 1.169 155 F HN 0.137 nan 8.300 nan 0.000 0.472 156 E N 1.260 121.675 120.200 0.358 0.000 2.319 156 E HA 0.143 4.528 4.350 0.058 0.000 0.268 156 E C -0.589 176.176 176.600 0.274 0.000 1.050 156 E CA -0.415 56.119 56.400 0.224 0.000 0.878 156 E CB 0.579 30.349 29.700 0.116 0.000 1.066 156 E HN 0.331 nan 8.360 nan 0.000 0.406 157 E N 2.024 122.330 120.200 0.177 0.000 2.502 157 E HA -0.116 4.269 4.350 0.058 0.000 0.261 157 E C 0.661 177.382 176.600 0.203 0.000 0.974 157 E CA 0.536 57.037 56.400 0.168 0.000 0.936 157 E CB 0.484 30.242 29.700 0.096 0.000 0.926 157 E HN 0.677 nan 8.360 nan 0.000 0.459 158 E N 2.215 122.577 120.200 0.270 0.000 2.333 158 E HA -0.143 4.242 4.350 0.058 0.000 0.198 158 E C 1.429 178.099 176.600 0.117 0.000 1.007 158 E CA 1.044 57.615 56.400 0.285 0.000 0.845 158 E CB -0.005 29.901 29.700 0.343 0.000 0.766 158 E HN 0.442 nan 8.360 nan 0.000 0.507 159 A N 1.382 124.256 122.820 0.090 0.000 2.014 159 A HA 0.008 4.363 4.320 0.058 0.000 0.218 159 A C 2.113 179.713 177.584 0.027 0.000 1.163 159 A CA 0.751 52.820 52.037 0.053 0.000 0.652 159 A CB -0.280 18.748 19.000 0.046 0.000 0.808 159 A HN 0.285 nan 8.150 nan 0.000 0.449 160 L N -1.313 119.924 121.223 0.024 0.000 2.513 160 L HA 0.066 4.441 4.340 0.058 0.000 0.222 160 L C 1.967 178.815 176.870 -0.037 0.000 1.096 160 L CA 0.056 54.898 54.840 0.004 0.000 0.857 160 L CB 0.195 42.270 42.059 0.026 0.000 1.026 160 L HN 0.171 nan 8.230 nan 0.000 0.469 161 V N -1.032 118.830 119.914 -0.086 0.000 2.426 161 V HA -0.159 3.996 4.120 0.058 0.000 0.242 161 V C 2.001 177.989 176.094 -0.177 0.000 1.036 161 V CA 1.258 63.430 62.300 -0.212 0.000 1.044 161 V CB 0.155 31.596 31.823 -0.638 0.000 0.688 161 V HN 0.512 nan 8.190 nan 0.000 0.462 162 C N 0.985 120.229 119.300 -0.094 0.000 2.626 162 C HA 0.082 4.577 4.460 0.058 0.000 0.266 162 C C 2.387 177.381 174.990 0.008 0.000 1.317 162 C CA -0.154 58.863 59.018 -0.002 0.000 1.716 162 C CB -1.530 26.250 27.740 0.067 0.000 1.819 162 C HN 0.751 nan 8.230 nan 0.000 0.578 163 Q N 1.626 121.412 119.800 -0.023 0.000 1.822 163 Q HA -0.040 4.335 4.340 0.058 0.000 0.251 163 Q C 1.249 177.235 176.000 -0.023 0.000 0.969 163 Q CA 1.125 56.919 55.803 -0.014 0.000 0.875 163 Q CB -0.756 27.969 28.738 -0.021 0.000 0.917 163 Q HN 0.323 nan 8.270 nan 0.000 0.428 164 S N -0.426 115.237 115.700 -0.063 0.000 2.563 164 S HA 0.043 4.548 4.470 0.058 0.000 0.284 164 S C 0.557 175.119 174.600 -0.062 0.000 1.331 164 S CA -0.515 57.644 58.200 -0.069 0.000 1.047 164 S CB 0.543 63.675 63.200 -0.113 0.000 0.859 164 S HN 0.420 nan 8.310 nan 0.000 0.514 165 L N 3.911 125.130 121.223 -0.007 0.000 2.316 165 L HA 0.443 4.818 4.340 0.058 0.000 0.207 165 L C 0.193 177.126 176.870 0.105 0.000 1.070 165 L CA 1.021 55.896 54.840 0.059 0.000 0.820 165 L CB -0.083 42.022 42.059 0.077 0.000 0.992 165 L HN 0.572 nan 8.230 nan 0.000 0.466 166 M N 0.954 120.588 119.600 0.057 0.000 2.113 166 M HA 0.384 4.899 4.480 0.058 0.000 0.352 166 M C -0.340 175.955 176.300 -0.009 0.000 1.170 166 M CA 0.213 55.581 55.300 0.113 0.000 1.053 166 M CB 0.957 33.612 32.600 0.092 0.000 1.601 166 M HN -0.001 nan 8.290 nan 0.000 0.459 167 R N 0.715 121.215 120.500 -0.000 0.000 2.888 167 R HA 0.866 5.241 4.340 0.058 0.000 0.266 167 R C -0.566 175.789 176.300 0.092 0.000 1.020 167 R CA -0.544 55.401 56.100 -0.257 0.000 0.963 167 R CB 1.863 31.559 30.300 -1.006 0.000 1.197 167 R HN 0.832 nan 8.270 nan 0.000 0.481 168 A N 0.569 123.448 122.820 0.100 0.000 2.366 168 A HA 0.084 4.439 4.320 0.058 0.000 0.249 168 A C 0.118 177.902 177.584 0.333 0.000 1.084 168 A CA -0.035 52.204 52.037 0.337 0.000 0.794 168 A CB 0.142 19.270 19.000 0.214 0.000 1.034 168 A HN 0.902 nan 8.150 nan 0.000 0.491 169 D N -0.188 120.417 120.400 0.341 0.000 2.392 169 D HA -0.100 4.575 4.640 0.058 0.000 0.228 169 D C 1.033 177.439 176.300 0.176 0.000 1.003 169 D CA 1.365 55.462 54.000 0.161 0.000 0.917 169 D CB -0.623 40.086 40.800 -0.152 0.000 0.890 169 D HN 0.455 nan 8.370 nan 0.000 0.532 170 T N -4.393 110.261 114.554 0.167 0.000 3.092 170 T HA 0.098 4.483 4.350 0.058 0.000 0.258 170 T C 0.248 174.999 174.700 0.086 0.000 1.031 170 T CA -0.831 61.327 62.100 0.097 0.000 0.925 170 T CB -0.872 68.040 68.868 0.074 0.000 1.036 170 T HN 0.182 nan 8.240 nan 0.000 0.544 171 Y N 2.629 122.930 120.300 0.001 0.000 2.425 171 Y HA 0.442 5.025 4.550 0.055 0.000 0.331 171 Y C 0.174 176.099 175.900 0.043 0.000 1.157 171 Y CA 0.335 58.396 58.100 -0.064 0.000 1.372 171 Y CB 0.789 39.083 38.460 -0.278 0.000 1.253 171 Y HN 0.185 nan 8.280 nan 0.000 0.536 172 T N 7.541 121.561 114.554 -0.890 0.000 3.032 172 T HA 0.335 4.720 4.350 0.058 0.000 0.312 172 T C -2.413 171.758 174.700 -0.880 0.000 1.078 172 T CA -1.677 60.083 62.100 -0.566 0.000 1.028 172 T CB 1.671 70.504 68.868 -0.058 0.000 1.091 172 T HN 0.559 nan 8.240 nan 0.000 0.457 173 P HA 0.181 nan 4.420 nan 0.000 0.249 173 P C 0.073 177.314 177.300 -0.098 0.000 1.229 173 P CA 0.004 62.851 63.100 -0.422 0.000 0.788 173 P CB 0.120 31.527 31.700 -0.488 0.000 1.072 174 V N 2.040 121.871 119.914 -0.137 0.000 2.353 174 V HA 0.121 4.276 4.120 0.058 0.000 0.264 174 V C 1.724 177.731 176.094 -0.144 0.000 1.049 174 V CA -0.147 62.043 62.300 -0.183 0.000 0.896 174 V CB 0.785 32.450 31.823 -0.262 0.000 1.025 174 V HN 0.001 nan 8.190 nan 0.000 0.475 175 K N 3.339 123.700 120.400 -0.064 0.000 2.103 175 K HA -0.134 4.221 4.320 0.058 0.000 0.207 175 K C 1.367 177.940 176.600 -0.046 0.000 1.048 175 K CA 1.582 57.874 56.287 0.008 0.000 0.930 175 K CB -0.026 32.570 32.500 0.160 0.000 0.716 175 K HN 0.818 nan 8.250 nan 0.000 0.444 176 N N 0.175 118.764 118.700 -0.185 0.000 2.295 176 N HA 0.083 4.858 4.740 0.058 0.000 0.221 176 N C -0.458 174.894 175.510 -0.264 0.000 1.129 176 N CA -0.071 52.776 53.050 -0.339 0.000 0.836 176 N CB 0.573 38.558 38.487 -0.835 0.000 1.040 176 N HN -0.021 nan 8.380 nan 0.000 0.494 177 A N -0.130 122.584 122.820 -0.176 0.000 2.435 177 A HA 0.642 4.997 4.320 0.058 0.000 0.296 177 A C -1.082 176.477 177.584 -0.042 0.000 1.147 177 A CA -0.679 51.296 52.037 -0.103 0.000 0.775 177 A CB 1.911 20.852 19.000 -0.099 0.000 1.340 177 A HN 0.233 nan 8.150 nan 0.000 0.427 178 Q N 0.450 120.249 119.800 -0.001 0.000 2.285 178 Q HA 0.398 4.773 4.340 0.058 0.000 0.269 178 Q C -1.050 174.906 176.000 -0.073 0.000 1.030 178 Q CA -0.568 55.212 55.803 -0.037 0.000 0.788 178 Q CB 1.688 30.384 28.738 -0.070 0.000 1.266 178 Q HN 0.745 nan 8.270 nan 0.000 0.438 179 R N 5.179 125.594 120.500 -0.141 0.000 2.210 179 R HA 0.288 4.663 4.340 0.058 0.000 0.338 179 R C -0.579 175.576 176.300 -0.242 0.000 1.062 179 R CA -0.273 55.593 56.100 -0.390 0.000 0.902 179 R CB 0.263 30.385 30.300 -0.297 0.000 1.050 179 R HN 0.634 nan 8.270 nan 0.000 0.461 180 L N 5.046 126.094 121.223 -0.292 0.000 2.534 180 L HA 0.046 4.421 4.340 0.058 0.000 0.271 180 L C 0.823 177.642 176.870 -0.085 0.000 1.178 180 L CA 0.312 54.968 54.840 -0.306 0.000 0.907 180 L CB 0.228 41.930 42.059 -0.595 0.000 1.164 180 L HN 0.516 nan 8.230 nan 0.000 0.482 181 K N 5.799 126.255 120.400 0.093 0.000 2.491 181 K HA 0.044 4.399 4.320 0.058 0.000 0.279 181 K C -2.229 174.463 176.600 0.153 0.000 1.026 181 K CA -1.129 55.236 56.287 0.130 0.000 1.070 181 K CB 0.496 33.088 32.500 0.153 0.000 0.887 181 K HN 0.208 nan 8.250 nan 0.000 0.481 182 P HA 0.001 nan 4.420 nan 0.000 0.269 182 P C -0.384 176.948 177.300 0.052 0.000 1.209 182 P CA 0.510 63.639 63.100 0.048 0.000 0.776 182 P CB 0.693 32.391 31.700 -0.003 0.000 0.876 183 G N 0.862 109.690 108.800 0.046 0.000 2.314 183 G HA2 0.043 4.038 3.960 0.058 0.000 0.292 183 G HA3 0.043 4.038 3.960 0.058 0.000 0.292 183 G C 0.024 174.940 174.900 0.028 0.000 1.059 183 G CA 0.094 45.214 45.100 0.032 0.000 0.982 183 G HN 0.792 nan 8.290 nan 0.000 0.505 184 A N -1.358 121.489 122.820 0.046 0.000 2.572 184 A HA 0.901 5.255 4.320 0.058 0.000 0.295 184 A C -0.312 177.147 177.584 -0.210 0.000 1.072 184 A CA 0.023 51.992 52.037 -0.113 0.000 0.691 184 A CB 2.240 21.115 19.000 -0.208 0.000 1.291 184 A HN 1.754 nan 8.150 nan 0.000 0.404 185 V N 3.093 122.847 119.914 -0.268 0.000 2.427 185 V HA 0.576 4.731 4.120 0.058 0.000 0.286 185 V C -0.967 174.922 176.094 -0.342 0.000 1.034 185 V CA -0.302 61.926 62.300 -0.120 0.000 0.893 185 V CB 0.899 32.751 31.823 0.047 0.000 0.982 185 V HN 0.850 nan 8.190 nan 0.000 0.452 186 H N 5.207 124.331 119.070 0.090 0.000 2.609 186 H HA 0.470 5.061 4.556 0.059 0.000 0.344 186 H C -0.990 174.357 175.328 0.032 0.000 1.040 186 H CA -0.571 55.497 56.048 0.032 0.000 1.216 186 H CB 2.061 31.830 29.762 0.011 0.000 1.529 186 H HN 0.474 nan 8.280 nan 0.000 0.519 187 V N 4.810 124.778 119.914 0.091 0.000 2.328 187 V HA 0.083 4.238 4.120 0.058 0.000 0.278 187 V C -0.047 176.036 176.094 -0.019 0.000 1.021 187 V CA -0.728 61.603 62.300 0.052 0.000 0.838 187 V CB 1.185 33.037 31.823 0.048 0.000 0.999 187 V HN 0.420 nan 8.190 nan 0.000 0.447 188 L N 6.406 127.604 121.223 -0.042 0.000 2.334 188 L HA 0.444 4.819 4.340 0.058 0.000 0.286 188 L C 0.826 177.561 176.870 -0.225 0.000 1.108 188 L CA 0.712 55.461 54.840 -0.152 0.000 0.875 188 L CB 0.734 42.705 42.059 -0.147 0.000 1.246 188 L HN 0.919 nan 8.230 nan 0.000 0.439 189 T N -0.492 113.909 114.554 -0.255 0.000 2.919 189 T HA 0.727 5.112 4.350 0.058 0.000 0.282 189 T C -0.444 173.938 174.700 -0.531 0.000 1.020 189 T CA -0.725 61.233 62.100 -0.237 0.000 0.994 189 T CB 1.428 70.291 68.868 -0.009 0.000 1.180 189 T HN 0.469 nan 8.240 nan 0.000 0.566 190 H N 0.251 119.299 119.070 -0.037 0.000 2.759 190 H HA 0.481 5.072 4.556 0.058 0.000 0.354 190 H C -0.642 174.702 175.328 0.027 0.000 1.074 190 H CA -0.719 55.312 56.048 -0.029 0.000 1.226 190 H CB 1.309 30.996 29.762 -0.124 0.000 1.648 190 H HN 0.874 nan 8.280 nan 0.000 0.529 191 D N 0.308 120.797 120.400 0.149 0.000 2.398 191 D HA -0.012 4.663 4.640 0.058 0.000 0.264 191 D C 1.355 177.712 176.300 0.095 0.000 1.263 191 D CA -0.119 53.937 54.000 0.094 0.000 1.037 191 D CB 0.236 41.072 40.800 0.061 0.000 1.101 191 D HN 0.457 nan 8.370 nan 0.000 0.551 192 S N -1.413 114.328 115.700 0.068 0.000 2.440 192 S HA -0.189 4.316 4.470 0.058 0.000 0.238 192 S C 1.039 175.671 174.600 0.053 0.000 1.010 192 S CA 0.816 59.048 58.200 0.054 0.000 0.972 192 S CB -0.395 62.829 63.200 0.040 0.000 0.774 192 S HN 0.478 nan 8.310 nan 0.000 0.501 193 E N 0.617 120.869 120.200 0.087 0.000 2.451 193 E HA 0.311 4.696 4.350 0.058 0.000 0.194 193 E C 1.218 177.719 176.600 -0.166 0.000 1.027 193 E CA 0.363 56.781 56.400 0.031 0.000 0.914 193 E CB 0.054 29.866 29.700 0.187 0.000 1.054 193 E HN 0.654 nan 8.360 nan 0.000 0.461 194 G N 0.857 109.613 108.800 -0.074 0.000 2.179 194 G HA2 -0.313 3.682 3.960 0.058 0.000 0.260 194 G HA3 -0.313 3.682 3.960 0.058 0.000 0.260 194 G C -0.073 174.769 174.900 -0.097 0.000 0.977 194 G CA 0.029 45.059 45.100 -0.118 0.000 0.641 194 G HN 0.236 nan 8.290 nan 0.000 0.533 195 Y N 1.343 121.718 120.300 0.126 0.000 2.346 195 Y HA 0.550 5.135 4.550 0.058 0.000 0.330 195 Y C 1.187 177.170 175.900 0.137 0.000 1.178 195 Y CA 0.119 58.294 58.100 0.125 0.000 1.331 195 Y CB 1.275 39.775 38.460 0.066 0.000 1.253 195 Y HN 0.160 nan 8.280 nan 0.000 0.529 196 S N 3.535 119.391 115.700 0.260 0.000 2.549 196 S HA 0.343 4.848 4.470 0.058 0.000 0.279 196 S C -1.153 173.508 174.600 0.102 0.000 1.321 196 S CA -0.239 57.959 58.200 -0.003 0.000 1.054 196 S CB -0.246 62.951 63.200 -0.006 0.000 0.899 196 S HN 0.463 nan 8.310 nan 0.000 0.497 197 F N 5.283 125.113 119.950 -0.200 0.000 2.653 197 F HA 0.439 5.001 4.527 0.058 0.000 0.327 197 F C -1.099 174.630 175.800 -0.118 0.000 1.195 197 F CA -0.829 57.106 58.000 -0.108 0.000 0.993 197 F CB 1.203 40.164 39.000 -0.064 0.000 1.259 197 F HN 0.338 nan 8.300 nan 0.000 0.478 198 V N 5.775 125.338 119.914 -0.586 0.000 2.368 198 V HA 0.245 4.400 4.120 0.058 0.000 0.266 198 V C -0.242 175.496 176.094 -0.593 0.000 1.045 198 V CA -0.456 61.576 62.300 -0.446 0.000 0.899 198 V CB 0.893 32.562 31.823 -0.258 0.000 1.006 198 V HN 0.627 nan 8.190 nan 0.000 0.470 199 E N 3.460 123.445 120.200 -0.359 0.000 2.014 199 E HA 0.396 4.781 4.350 0.058 0.000 0.275 199 E C -0.405 176.137 176.600 -0.097 0.000 0.997 199 E CA -0.178 56.083 56.400 -0.233 0.000 0.804 199 E CB 1.066 30.728 29.700 -0.065 0.000 1.090 199 E HN 0.625 nan 8.360 nan 0.000 0.401 200 S N 2.844 118.492 115.700 -0.088 0.000 2.638 200 S HA 0.569 5.074 4.470 0.058 0.000 0.298 200 S C -0.237 174.299 174.600 -0.107 0.000 1.111 200 S CA -0.790 57.356 58.200 -0.088 0.000 1.027 200 S CB 1.597 64.818 63.200 0.034 0.000 1.064 200 S HN 0.409 nan 8.310 nan 0.000 0.525 201 R N 1.067 121.463 120.500 -0.174 0.000 2.508 201 R HA 0.246 4.621 4.340 0.058 0.000 0.283 201 R C -0.977 175.249 176.300 -0.125 0.000 1.120 201 R CA -0.250 55.787 56.100 -0.106 0.000 0.958 201 R CB 1.619 31.879 30.300 -0.068 0.000 1.215 201 R HN 0.703 nan 8.270 nan 0.000 0.427 202 T N 3.439 117.948 114.554 -0.074 0.000 2.916 202 T HA 0.174 4.559 4.350 0.058 0.000 0.303 202 T C 1.276 175.947 174.700 -0.048 0.000 1.025 202 T CA -0.091 61.977 62.100 -0.054 0.000 1.142 202 T CB 0.400 69.256 68.868 -0.019 0.000 0.947 202 T HN 0.554 nan 8.240 nan 0.000 0.544 203 L N 4.097 125.295 121.223 -0.041 0.000 2.592 203 L HA 0.245 4.620 4.340 0.058 0.000 0.227 203 L C 1.290 178.135 176.870 -0.041 0.000 1.127 203 L CA -0.168 54.651 54.840 -0.035 0.000 0.884 203 L CB -0.380 41.669 42.059 -0.016 0.000 1.065 203 L HN 0.755 nan 8.230 nan 0.000 0.457 204 T N -3.092 111.437 114.554 -0.042 0.000 2.887 204 T HA 0.633 5.018 4.350 0.058 0.000 0.292 204 T C -0.159 174.517 174.700 -0.040 0.000 1.087 204 T CA -0.548 61.521 62.100 -0.052 0.000 1.009 204 T CB 2.468 71.295 68.868 -0.068 0.000 1.203 204 T HN 0.023 nan 8.240 nan 0.000 0.518 205 T N -0.979 113.547 114.554 -0.047 0.000 2.900 205 T HA 0.709 5.094 4.350 0.058 0.000 0.295 205 T C -2.986 171.686 174.700 -0.046 0.000 1.044 205 T CA -1.544 60.534 62.100 -0.036 0.000 0.995 205 T CB 0.453 69.302 68.868 -0.032 0.000 1.072 205 T HN 0.578 nan 8.240 nan 0.000 0.473 206 P HA 0.427 nan 4.420 nan 0.000 0.264 206 P C -0.260 177.005 177.300 -0.058 0.000 1.193 206 P CA -0.191 62.882 63.100 -0.044 0.000 0.763 206 P CB 0.087 31.779 31.700 -0.014 0.000 0.810 207 A N 3.020 125.770 122.820 -0.117 0.000 2.332 207 A HA 0.367 4.722 4.320 0.058 0.000 0.258 207 A C 0.738 178.323 177.584 0.001 0.000 1.087 207 A CA -0.275 51.699 52.037 -0.105 0.000 0.802 207 A CB 0.082 18.939 19.000 -0.237 0.000 1.042 207 A HN 0.528 nan 8.150 nan 0.000 0.489 208 S N -0.021 115.700 115.700 0.035 0.000 2.573 208 S HA 0.058 4.563 4.470 0.058 0.000 0.277 208 S C 0.519 175.204 174.600 0.141 0.000 1.346 208 S CA -0.240 58.000 58.200 0.068 0.000 1.034 208 S CB -0.086 63.140 63.200 0.044 0.000 0.879 208 S HN 0.618 nan 8.310 nan 0.000 0.528 209 N N 2.042 120.796 118.700 0.089 0.000 2.234 209 N HA 0.150 4.925 4.740 0.058 0.000 0.227 209 N C -0.627 174.876 175.510 -0.012 0.000 1.151 209 N CA -0.146 52.926 53.050 0.036 0.000 0.865 209 N CB 0.389 38.885 38.487 0.016 0.000 1.066 209 N HN 0.561 nan 8.380 nan 0.000 0.515 210 Q N 0.743 120.549 119.800 0.010 0.000 2.332 210 Q HA 0.129 4.504 4.340 0.058 0.000 0.263 210 Q C 0.045 176.040 176.000 -0.008 0.000 0.979 210 Q CA -0.500 55.303 55.803 -0.001 0.000 0.885 210 Q CB 1.266 30.012 28.738 0.013 0.000 1.218 210 Q HN 0.092 nan 8.270 nan 0.000 0.405 211 L N 2.297 123.503 121.223 -0.028 0.000 2.559 211 L HA -0.051 4.324 4.340 0.058 0.000 0.282 211 L C 0.282 177.171 176.870 0.031 0.000 1.232 211 L CA 0.854 55.672 54.840 -0.036 0.000 0.885 211 L CB -0.166 41.835 42.059 -0.096 0.000 1.131 211 L HN 0.448 nan 8.230 nan 0.000 0.498 212 L N 3.806 125.069 121.223 0.067 0.000 2.264 212 L HA 0.414 4.789 4.340 0.058 0.000 0.287 212 L C 0.420 177.404 176.870 0.190 0.000 1.039 212 L CA -0.469 54.436 54.840 0.108 0.000 0.829 212 L CB 1.058 43.172 42.059 0.093 0.000 1.211 212 L HN 0.810 nan 8.230 nan 0.000 0.427 213 A N 5.591 128.511 122.820 0.167 0.000 3.105 213 A HA 0.194 4.549 4.320 0.058 0.000 0.272 213 A C -0.054 177.619 177.584 0.148 0.000 1.466 213 A CA -0.460 51.682 52.037 0.176 0.000 1.101 213 A CB -0.445 18.627 19.000 0.121 0.000 1.065 213 A HN 0.593 nan 8.150 nan 0.000 0.643 214 L N 2.507 123.833 121.223 0.172 0.000 2.477 214 L HA 0.254 4.629 4.340 0.058 0.000 0.272 214 L C -1.766 175.192 176.870 0.146 0.000 1.157 214 L CA -1.472 53.437 54.840 0.116 0.000 0.889 214 L CB 0.099 42.199 42.059 0.067 0.000 1.158 214 L HN 0.256 nan 8.230 nan 0.000 0.473 215 P HA -0.056 nan 4.420 nan 0.000 0.267 215 P C 0.322 177.680 177.300 0.097 0.000 1.201 215 P CA -0.113 63.052 63.100 0.108 0.000 0.775 215 P CB 0.558 32.294 31.700 0.060 0.000 0.854 216 R N 1.580 122.163 120.500 0.140 0.000 2.094 216 R HA -0.207 4.167 4.340 0.058 0.000 0.239 216 R C 2.102 178.420 176.300 0.030 0.000 1.137 216 R CA 2.054 58.216 56.100 0.103 0.000 0.943 216 R CB -0.275 30.112 30.300 0.144 0.000 0.850 216 R HN 0.526 nan 8.270 nan 0.000 0.433 217 E N -0.608 119.612 120.200 0.034 0.000 2.031 217 E HA -0.160 4.225 4.350 0.058 0.000 0.193 217 E C -0.715 175.882 176.600 -0.005 0.000 0.994 217 E CA 1.539 57.950 56.400 0.018 0.000 0.800 217 E CB -0.726 28.987 29.700 0.021 0.000 0.752 217 E HN 0.419 nan 8.360 nan 0.000 0.447 218 P HA -0.158 nan 4.420 nan 0.000 0.216 218 P C 1.503 178.770 177.300 -0.055 0.000 1.150 218 P CA 0.800 63.886 63.100 -0.024 0.000 0.837 218 P CB 0.026 31.722 31.700 -0.006 0.000 0.786 219 L N -0.884 120.295 121.223 -0.072 0.000 2.017 219 L HA -0.125 4.250 4.340 0.058 0.000 0.208 219 L C 2.107 178.899 176.870 -0.131 0.000 1.073 219 L CA 1.825 56.586 54.840 -0.131 0.000 0.745 219 L CB -1.377 40.515 42.059 -0.278 0.000 0.894 219 L HN -0.108 nan 8.230 nan 0.000 0.432 220 L N -0.721 120.446 121.223 -0.094 0.000 2.141 220 L HA -0.133 4.242 4.340 0.058 0.000 0.209 220 L C 2.586 179.401 176.870 -0.092 0.000 1.094 220 L CA 0.957 55.757 54.840 -0.068 0.000 0.763 220 L CB -0.733 41.347 42.059 0.036 0.000 0.908 220 L HN 0.400 nan 8.230 nan 0.000 0.437 221 A N 0.051 122.822 122.820 -0.081 0.000 1.930 221 A HA -0.117 4.238 4.320 0.058 0.000 0.217 221 A C 2.192 179.651 177.584 -0.209 0.000 1.175 221 A CA 1.144 53.122 52.037 -0.099 0.000 0.627 221 A CB -0.494 18.461 19.000 -0.074 0.000 0.815 221 A HN 0.356 nan 8.150 nan 0.000 0.443 222 L N -0.287 120.790 121.223 -0.244 0.000 2.093 222 L HA -0.134 4.241 4.340 0.058 0.000 0.208 222 L C 2.317 178.931 176.870 -0.427 0.000 1.085 222 L CA 0.499 55.078 54.840 -0.435 0.000 0.755 222 L CB -0.519 41.412 42.059 -0.213 0.000 0.904 222 L HN 0.275 nan 8.230 nan 0.000 0.435 223 I N 0.393 120.795 120.570 -0.279 0.000 2.179 223 I HA -0.306 3.899 4.170 0.058 0.000 0.242 223 I C 2.276 178.100 176.117 -0.489 0.000 1.088 223 I CA 1.762 62.860 61.300 -0.338 0.000 1.357 223 I CB -1.089 36.601 38.000 -0.518 0.000 1.051 223 I HN 0.325 nan 8.210 nan 0.000 0.409 224 D N 0.546 120.657 120.400 -0.482 0.000 2.117 224 D HA -0.226 4.449 4.640 0.058 0.000 0.197 224 D C 2.423 178.651 176.300 -0.120 0.000 0.987 224 D CA 1.300 55.189 54.000 -0.186 0.000 0.829 224 D CB 0.048 40.893 40.800 0.075 0.000 0.961 224 D HN 0.133 nan 8.370 nan 0.000 0.460 225 R N -1.232 119.127 120.500 -0.234 0.000 2.075 225 R HA -0.176 4.199 4.340 0.058 0.000 0.230 225 R C 2.171 178.381 176.300 -0.149 0.000 1.140 225 R CA 1.492 57.446 56.100 -0.244 0.000 0.928 225 R CB -0.486 29.539 30.300 -0.458 0.000 0.834 225 R HN 0.269 nan 8.270 nan 0.000 0.429 226 Y N 0.789 121.038 120.300 -0.085 0.000 2.333 226 Y HA -0.139 4.446 4.550 0.059 0.000 0.290 226 Y C 2.096 177.922 175.900 -0.124 0.000 1.144 226 Y CA 0.746 58.786 58.100 -0.099 0.000 1.228 226 Y CB -0.430 37.970 38.460 -0.099 0.000 0.985 226 Y HN 0.131 nan 8.280 nan 0.000 0.542 227 L N -0.608 120.600 121.223 -0.026 0.000 2.162 227 L HA -0.119 4.256 4.340 0.058 0.000 0.205 227 L C 1.964 178.807 176.870 -0.045 0.000 1.086 227 L CA 0.811 55.581 54.840 -0.116 0.000 0.778 227 L CB -0.276 41.663 42.059 -0.200 0.000 0.928 227 L HN 0.204 nan 8.230 nan 0.000 0.446 228 N N -0.071 118.630 118.700 0.003 0.000 2.416 228 N HA -0.015 4.760 4.740 0.058 0.000 0.177 228 N C 1.814 177.268 175.510 -0.094 0.000 1.036 228 N CA 0.972 54.029 53.050 0.012 0.000 0.901 228 N CB 0.280 38.848 38.487 0.135 0.000 0.976 228 N HN 0.226 nan 8.380 nan 0.000 0.444 229 A N 2.080 124.880 122.820 -0.034 0.000 1.902 229 A HA -0.066 4.289 4.320 0.058 0.000 0.217 229 A C -0.337 177.216 177.584 -0.052 0.000 1.181 229 A CA 1.271 53.293 52.037 -0.025 0.000 0.623 229 A CB -1.403 17.627 19.000 0.050 0.000 0.818 229 A HN 0.175 nan 8.150 nan 0.000 0.443 230 P HA -0.064 nan 4.420 nan 0.000 0.223 230 P C 0.986 178.257 177.300 -0.049 0.000 1.151 230 P CA 0.581 63.657 63.100 -0.040 0.000 0.787 230 P CB 0.040 31.717 31.700 -0.039 0.000 0.788 231 L N -0.720 120.434 121.223 -0.115 0.000 2.209 231 L HA -0.012 4.363 4.340 0.058 0.000 0.207 231 L C 2.130 178.782 176.870 -0.363 0.000 1.094 231 L CA 1.581 56.328 54.840 -0.155 0.000 0.790 231 L CB -1.473 40.434 42.059 -0.253 0.000 0.932 231 L HN -0.011 nan 8.230 nan 0.000 0.447 232 E N -0.438 119.539 120.200 -0.371 0.000 2.072 232 E HA -0.253 4.132 4.350 0.058 0.000 0.191 232 E C 1.436 177.954 176.600 -0.137 0.000 0.985 232 E CA 1.291 57.533 56.400 -0.263 0.000 0.801 232 E CB -0.058 29.551 29.700 -0.151 0.000 0.750 232 E HN 0.439 nan 8.360 nan 0.000 0.452 233 D N -0.189 120.165 120.400 -0.078 0.000 2.371 233 D HA -0.068 4.607 4.640 0.058 0.000 0.221 233 D C 1.335 177.640 176.300 0.009 0.000 0.986 233 D CA 0.609 54.597 54.000 -0.019 0.000 0.899 233 D CB 0.211 41.021 40.800 0.016 0.000 0.902 233 D HN 0.104 nan 8.370 nan 0.000 0.530 234 L N -0.852 120.372 121.223 0.002 0.000 2.638 234 L HA 0.394 4.769 4.340 0.058 0.000 0.232 234 L C 2.259 179.129 176.870 0.000 0.000 1.099 234 L CA 0.300 55.221 54.840 0.135 0.000 0.883 234 L CB 0.037 42.283 42.059 0.311 0.000 1.136 234 L HN 0.005 nan 8.230 nan 0.000 0.492 235 A N 1.340 123.996 122.820 -0.273 0.000 1.865 235 A HA -0.100 4.255 4.320 0.058 0.000 0.217 235 A C -0.158 177.329 177.584 -0.162 0.000 1.191 235 A CA 1.546 53.338 52.037 -0.408 0.000 0.623 235 A CB -1.624 17.183 19.000 -0.321 0.000 0.826 235 A HN 0.208 nan 8.150 nan 0.000 0.444 236 P HA -0.194 nan 4.420 nan 0.000 0.209 236 P C 0.643 177.901 177.300 -0.070 0.000 1.167 236 P CA 1.768 64.825 63.100 -0.072 0.000 0.941 236 P CB -0.173 31.488 31.700 -0.065 0.000 0.787 237 R N -1.535 118.907 120.500 -0.096 0.000 2.574 237 R HA 0.341 4.716 4.340 0.058 0.000 0.266 237 R C -0.453 175.816 176.300 -0.051 0.000 1.157 237 R CA -0.801 55.165 56.100 -0.223 0.000 1.187 237 R CB -0.573 29.428 30.300 -0.498 0.000 1.179 237 R HN -0.049 nan 8.270 nan 0.000 0.600 238 F N 0.056 120.054 119.950 0.079 0.000 2.086 238 F HA -0.176 4.386 4.527 0.059 0.000 0.393 238 F C 0.197 176.113 175.800 0.193 0.000 1.154 238 F CA 0.528 58.613 58.000 0.141 0.000 1.298 238 F CB -0.985 38.141 39.000 0.210 0.000 2.015 238 F HN 0.732 nan 8.300 nan 0.000 0.739 239 D N 0.643 121.227 120.400 0.307 0.000 2.301 239 D HA 0.042 4.717 4.640 0.058 0.000 0.206 239 D C 0.811 177.279 176.300 0.280 0.000 0.979 239 D CA 1.137 55.280 54.000 0.239 0.000 0.874 239 D CB 0.392 41.272 40.800 0.133 0.000 0.968 239 D HN 0.415 nan 8.370 nan 0.000 0.510 240 T N 0.924 115.629 114.554 0.251 0.000 2.812 240 T HA 0.429 4.814 4.350 0.058 0.000 0.282 240 T C -0.653 174.087 174.700 0.066 0.000 0.990 240 T CA -0.491 61.700 62.100 0.152 0.000 0.960 240 T CB 2.898 71.826 68.868 0.099 0.000 0.948 240 T HN -0.246 nan 8.240 nan 0.000 0.438 241 V N 2.493 122.344 119.914 -0.104 0.000 2.715 241 V HA 0.924 5.079 4.120 0.058 0.000 0.310 241 V C 0.136 176.131 176.094 -0.165 0.000 1.054 241 V CA -0.361 61.755 62.300 -0.306 0.000 0.928 241 V CB 1.905 33.212 31.823 -0.861 0.000 1.007 241 V HN 0.991 nan 8.190 nan 0.000 0.437 242 G N 5.084 113.804 108.800 -0.134 0.000 2.367 242 G HA2 0.695 4.690 3.960 0.058 0.000 0.314 242 G HA3 0.695 4.690 3.960 0.058 0.000 0.314 242 G C -1.084 173.815 174.900 -0.001 0.000 1.130 242 G CA -0.530 44.592 45.100 0.036 0.000 0.864 242 G HN 0.736 nan 8.290 nan 0.000 0.486 243 I N 2.271 122.926 120.570 0.142 0.000 2.497 243 I HA 0.230 4.435 4.170 0.058 0.000 0.284 243 I C -2.582 173.650 176.117 0.191 0.000 1.060 243 I CA -2.014 59.349 61.300 0.107 0.000 1.071 243 I CB 3.376 41.419 38.000 0.073 0.000 1.216 243 I HN 0.207 nan 8.210 nan 0.000 0.442 244 P HA 0.186 nan 4.420 nan 0.000 0.274 244 P C -0.673 176.723 177.300 0.160 0.000 1.291 244 P CA 0.059 63.249 63.100 0.151 0.000 0.815 244 P CB 0.401 32.144 31.700 0.071 0.000 0.897 245 L N 3.356 124.696 121.223 0.195 0.000 2.275 245 L HA 0.235 4.610 4.340 0.058 0.000 0.288 245 L C 1.202 178.184 176.870 0.185 0.000 1.046 245 L CA 0.064 55.007 54.840 0.172 0.000 0.805 245 L CB 1.279 43.436 42.059 0.163 0.000 1.193 245 L HN 0.335 nan 8.230 nan 0.000 0.426 246 S N 1.470 117.255 115.700 0.142 0.000 2.505 246 S HA 0.208 4.713 4.470 0.058 0.000 0.216 246 S C 1.134 175.817 174.600 0.140 0.000 1.018 246 S CA 0.362 58.644 58.200 0.137 0.000 0.911 246 S CB 0.714 63.963 63.200 0.082 0.000 0.818 246 S HN 1.055 nan 8.310 nan 0.000 0.497 247 G N 0.602 109.474 108.800 0.120 0.000 2.176 247 G HA2 -0.075 3.920 3.960 0.058 0.000 0.232 247 G HA3 -0.075 3.920 3.960 0.058 0.000 0.232 247 G C 0.469 175.388 174.900 0.031 0.000 0.986 247 G CA -0.160 45.023 45.100 0.138 0.000 0.643 247 G HN 1.068 nan 8.290 nan 0.000 0.522 248 G N -0.503 108.297 108.800 0.000 0.000 2.606 248 G HA2 0.517 4.512 3.960 0.058 0.000 0.252 248 G HA3 0.517 4.512 3.960 0.058 0.000 0.252 248 G C 1.205 176.082 174.900 -0.039 0.000 1.206 248 G CA 0.075 45.140 45.100 -0.057 0.000 0.861 248 G HN 0.639 nan 8.290 nan 0.000 0.561 249 L N -0.002 121.177 121.223 -0.073 0.000 2.013 249 L HA -0.108 4.267 4.340 0.058 0.000 0.212 249 L C 1.997 178.859 176.870 -0.013 0.000 1.073 249 L CA 2.464 57.262 54.840 -0.069 0.000 0.753 249 L CB -0.720 41.267 42.059 -0.120 0.000 0.890 249 L HN 0.583 nan 8.230 nan 0.000 0.432 250 D N -0.861 119.525 120.400 -0.024 0.000 2.084 250 D HA -0.182 4.493 4.640 0.058 0.000 0.196 250 D C 2.200 178.601 176.300 0.169 0.000 0.985 250 D CA 1.544 55.570 54.000 0.043 0.000 0.826 250 D CB -0.141 40.533 40.800 -0.210 0.000 0.978 250 D HN 0.318 nan 8.370 nan 0.000 0.456 251 S N 0.257 116.020 115.700 0.105 0.000 2.400 251 S HA -0.133 4.372 4.470 0.058 0.000 0.232 251 S C 2.125 176.801 174.600 0.126 0.000 1.025 251 S CA 1.393 59.675 58.200 0.137 0.000 0.993 251 S CB -0.071 63.192 63.200 0.104 0.000 0.808 251 S HN 0.070 nan 8.310 nan 0.000 0.478 252 S N 1.076 116.831 115.700 0.092 0.000 2.395 252 S HA 0.051 4.556 4.470 0.058 0.000 0.225 252 S C 1.629 176.278 174.600 0.081 0.000 1.027 252 S CA 0.899 59.143 58.200 0.073 0.000 0.965 252 S CB -0.390 62.837 63.200 0.046 0.000 0.812 252 S HN 0.497 nan 8.310 nan 0.000 0.482 253 L N 1.940 123.229 121.223 0.109 0.000 2.141 253 L HA 0.031 4.406 4.340 0.058 0.000 0.209 253 L C 2.003 178.962 176.870 0.147 0.000 1.094 253 L CA 1.472 56.385 54.840 0.122 0.000 0.763 253 L CB -0.560 41.613 42.059 0.190 0.000 0.908 253 L HN 0.113 nan 8.230 nan 0.000 0.437 254 V N -0.860 119.166 119.914 0.188 0.000 2.548 254 V HA -0.215 3.940 4.120 0.058 0.000 0.249 254 V C 2.382 178.552 176.094 0.127 0.000 1.055 254 V CA 1.979 64.381 62.300 0.170 0.000 1.065 254 V CB -0.928 31.021 31.823 0.210 0.000 0.681 254 V HN 0.529 nan 8.190 nan 0.000 0.462 255 T N 0.415 115.032 114.554 0.105 0.000 2.812 255 T HA -0.063 4.322 4.350 0.058 0.000 0.264 255 T C 2.115 176.861 174.700 0.076 0.000 1.042 255 T CA 1.431 63.578 62.100 0.078 0.000 1.140 255 T CB -0.333 68.573 68.868 0.063 0.000 0.870 255 T HN 0.543 nan 8.240 nan 0.000 0.445 256 A N 1.580 124.440 122.820 0.066 0.000 1.858 256 A HA 0.014 4.369 4.320 0.058 0.000 0.216 256 A C 2.309 179.932 177.584 0.064 0.000 1.190 256 A CA 1.227 53.291 52.037 0.044 0.000 0.617 256 A CB -0.958 18.051 19.000 0.014 0.000 0.827 256 A HN 0.453 nan 8.150 nan 0.000 0.443 257 L N -0.780 120.502 121.223 0.099 0.000 2.083 257 L HA -0.205 4.170 4.340 0.058 0.000 0.209 257 L C 3.044 180.070 176.870 0.261 0.000 1.083 257 L CA 1.038 55.972 54.840 0.156 0.000 0.752 257 L CB -0.563 41.613 42.059 0.196 0.000 0.899 257 L HN 0.461 nan 8.230 nan 0.000 0.433 258 A N 0.019 122.992 122.820 0.255 0.000 2.015 258 A HA -0.189 4.166 4.320 0.058 0.000 0.219 258 A C 2.478 180.272 177.584 0.349 0.000 1.163 258 A CA 1.673 53.931 52.037 0.368 0.000 0.646 258 A CB -0.564 18.525 19.000 0.148 0.000 0.806 258 A HN 0.517 nan 8.150 nan 0.000 0.448 259 S N -0.700 115.105 115.700 0.176 0.000 2.507 259 S HA -0.050 4.455 4.470 0.058 0.000 0.235 259 S C 1.430 176.069 174.600 0.066 0.000 0.988 259 S CA 0.976 59.247 58.200 0.118 0.000 0.944 259 S CB -0.248 62.989 63.200 0.062 0.000 0.762 259 S HN 0.573 nan 8.310 nan 0.000 0.526 260 R N -0.627 119.871 120.500 -0.003 0.000 2.546 260 R HA 0.365 4.740 4.340 0.058 0.000 0.320 260 R C 0.698 176.762 176.300 -0.394 0.000 1.021 260 R CA -0.034 55.957 56.100 -0.181 0.000 1.088 260 R CB 0.216 30.369 30.300 -0.245 0.000 1.278 260 R HN 0.470 nan 8.270 nan 0.000 0.557 261 H N -1.905 117.202 119.070 0.063 0.000 3.329 261 H HA 0.203 4.794 4.556 0.058 0.000 0.234 261 H C -0.099 175.064 175.328 -0.274 0.000 0.957 261 H CA 0.250 56.231 56.048 -0.113 0.000 1.066 261 H CB 0.578 30.245 29.762 -0.158 0.000 1.435 261 H HN -0.068 nan 8.280 nan 0.000 0.513 262 F N 0.788 120.823 119.950 0.142 0.000 2.518 262 F HA 0.293 4.855 4.527 0.059 0.000 0.338 262 F C 1.654 177.493 175.800 0.065 0.000 1.065 262 F CA -0.628 57.433 58.000 0.103 0.000 1.012 262 F CB 1.312 40.372 39.000 0.100 0.000 1.297 262 F HN -0.215 nan 8.300 nan 0.000 0.489 263 K N 0.700 121.259 120.400 0.266 0.000 2.190 263 K HA 0.135 4.490 4.320 0.058 0.000 0.202 263 K C -0.185 176.495 176.600 0.132 0.000 1.045 263 K CA 1.005 57.381 56.287 0.149 0.000 0.976 263 K CB 0.203 32.768 32.500 0.109 0.000 0.849 263 K HN 0.451 nan 8.250 nan 0.000 0.468 264 K N 0.916 121.405 120.400 0.148 0.000 2.397 264 K HA 0.308 4.663 4.320 0.058 0.000 0.253 264 K C -1.476 175.174 176.600 0.083 0.000 0.932 264 K CA -0.780 55.562 56.287 0.093 0.000 0.795 264 K CB 0.942 33.476 32.500 0.056 0.000 1.159 264 K HN -0.024 nan 8.250 nan 0.000 0.424 265 L N 3.534 124.797 121.223 0.068 0.000 2.325 265 L HA 0.396 4.771 4.340 0.058 0.000 0.281 265 L C -0.820 176.093 176.870 0.072 0.000 1.004 265 L CA -0.796 54.069 54.840 0.042 0.000 0.823 265 L CB 0.998 43.082 42.059 0.040 0.000 1.236 265 L HN 0.631 nan 8.230 nan 0.000 0.415 266 N N 1.716 120.467 118.700 0.086 0.000 2.501 266 N HA 0.382 5.157 4.740 0.058 0.000 0.245 266 N C -0.120 175.423 175.510 0.055 0.000 0.974 266 N CA -0.205 52.898 53.050 0.088 0.000 0.941 266 N CB 1.485 40.111 38.487 0.232 0.000 1.122 266 N HN 0.597 nan 8.380 nan 0.000 0.507 267 T N -0.252 114.259 114.554 -0.070 0.000 2.875 267 T HA 0.557 4.942 4.350 0.058 0.000 0.284 267 T C -0.665 173.918 174.700 -0.195 0.000 0.995 267 T CA -0.430 61.707 62.100 0.061 0.000 1.060 267 T CB 0.646 69.621 68.868 0.179 0.000 0.967 267 T HN 0.196 nan 8.240 nan 0.000 0.476 268 Y N 0.389 120.725 120.300 0.061 0.000 2.373 268 Y HA 0.594 5.179 4.550 0.058 0.000 0.336 268 Y C 0.164 176.088 175.900 0.040 0.000 0.979 268 Y CA -0.982 57.098 58.100 -0.033 0.000 1.080 268 Y CB 2.402 40.838 38.460 -0.039 0.000 1.190 268 Y HN 0.784 nan 8.280 nan 0.000 0.446 269 S N 3.800 119.575 115.700 0.124 0.000 2.536 269 S HA 0.865 5.370 4.470 0.058 0.000 0.298 269 S C -0.960 173.814 174.600 0.290 0.000 1.083 269 S CA -0.662 57.692 58.200 0.256 0.000 0.995 269 S CB 1.560 65.000 63.200 0.400 0.000 1.058 269 S HN 0.549 nan 8.310 nan 0.000 0.488 270 I N -1.426 119.383 120.570 0.398 0.000 2.969 270 I HA 1.041 5.246 4.170 0.058 0.000 0.307 270 I C -0.171 176.121 176.117 0.291 0.000 1.149 270 I CA -0.563 60.967 61.300 0.385 0.000 1.008 270 I CB 1.891 39.995 38.000 0.173 0.000 1.232 270 I HN 0.757 nan 8.210 nan 0.000 0.435 271 G N 1.053 109.984 108.800 0.218 0.000 2.632 271 G HA2 0.597 4.592 3.960 0.058 0.000 0.292 271 G HA3 0.597 4.592 3.960 0.058 0.000 0.292 271 G C -0.779 174.127 174.900 0.010 0.000 1.465 271 G CA -0.044 44.998 45.100 -0.097 0.000 0.824 271 G HN 0.994 nan 8.290 nan 0.000 0.509 272 T N -1.638 112.897 114.554 -0.032 0.000 3.210 272 T HA 0.530 4.915 4.350 0.058 0.000 0.290 272 T C -0.141 174.561 174.700 0.004 0.000 1.229 272 T CA -0.443 61.663 62.100 0.011 0.000 0.920 272 T CB 0.611 69.487 68.868 0.013 0.000 2.279 272 T HN 0.327 nan 8.240 nan 0.000 0.552 273 E N 1.670 121.875 120.200 0.009 0.000 2.217 273 E HA 0.291 4.676 4.350 0.058 0.000 0.279 273 E C 0.736 177.331 176.600 -0.007 0.000 1.068 273 E CA -0.012 56.394 56.400 0.010 0.000 0.882 273 E CB 0.572 30.281 29.700 0.015 0.000 1.039 273 E HN 0.705 nan 8.360 nan 0.000 0.418 274 L N 1.366 122.584 121.223 -0.008 0.000 5.360 274 L HA -0.302 4.073 4.340 0.058 0.000 0.435 274 L C 0.835 177.677 176.870 -0.046 0.000 0.974 274 L CA 1.450 56.280 54.840 -0.017 0.000 1.285 274 L CB -1.150 40.905 42.059 -0.007 0.000 1.652 274 L HN 0.382 nan 8.230 nan 0.000 0.666 275 S N 0.802 116.464 115.700 -0.063 0.000 2.434 275 S HA 0.572 5.077 4.470 0.058 0.000 0.318 275 S C -0.217 174.275 174.600 -0.181 0.000 1.062 275 S CA -0.001 58.146 58.200 -0.088 0.000 1.116 275 S CB 0.229 63.397 63.200 -0.054 0.000 0.977 275 S HN 0.512 nan 8.310 nan 0.000 0.480 276 N N 2.257 120.806 118.700 -0.251 0.000 2.823 276 N HA 0.360 5.135 4.740 0.058 0.000 0.251 276 N C -0.819 174.501 175.510 -0.318 0.000 1.392 276 N CA -0.851 51.891 53.050 -0.513 0.000 0.864 276 N CB 0.782 38.583 38.487 -1.144 0.000 1.481 276 N HN 0.321 nan 8.380 nan 0.000 0.508 277 E N -0.625 119.400 120.200 -0.292 0.000 2.603 277 E HA 0.283 4.668 4.350 0.058 0.000 0.211 277 E C 0.013 176.741 176.600 0.214 0.000 0.995 277 E CA -0.342 56.096 56.400 0.063 0.000 0.990 277 E CB -0.063 29.702 29.700 0.109 0.000 1.036 277 E HN 0.499 nan 8.360 nan 0.000 0.475 278 F N 1.820 121.841 119.950 0.117 0.000 2.111 278 F HA -0.326 4.237 4.527 0.059 0.000 0.300 278 F C 2.517 178.337 175.800 0.032 0.000 1.088 278 F CA 1.075 59.132 58.000 0.096 0.000 1.243 278 F CB -0.084 38.957 39.000 0.068 0.000 0.996 278 F HN 0.201 nan 8.300 nan 0.000 0.483 279 E N 0.609 120.889 120.200 0.134 0.000 2.097 279 E HA -0.240 4.145 4.350 0.058 0.000 0.196 279 E C 1.914 178.368 176.600 -0.244 0.000 1.000 279 E CA 1.653 57.974 56.400 -0.132 0.000 0.804 279 E CB -0.224 29.267 29.700 -0.349 0.000 0.740 279 E HN 0.411 nan 8.360 nan 0.000 0.454 280 F N 0.643 120.633 119.950 0.067 0.000 2.270 280 F HA -0.067 4.495 4.527 0.058 0.000 0.295 280 F C 2.904 178.716 175.800 0.020 0.000 1.087 280 F CA 1.044 59.066 58.000 0.038 0.000 1.365 280 F CB -0.442 38.579 39.000 0.034 0.000 1.056 280 F HN 0.088 nan 8.300 nan 0.000 0.506 281 S N -0.168 115.663 115.700 0.217 0.000 2.356 281 S HA -0.279 4.226 4.470 0.058 0.000 0.223 281 S C 2.037 176.539 174.600 -0.164 0.000 1.032 281 S CA 1.302 59.553 58.200 0.086 0.000 1.005 281 S CB -0.765 62.572 63.200 0.228 0.000 0.867 281 S HN 0.323 nan 8.310 nan 0.000 0.449 282 Q N 1.502 121.224 119.800 -0.131 0.000 2.096 282 Q HA -0.120 4.255 4.340 0.058 0.000 0.204 282 Q C 2.301 178.207 176.000 -0.156 0.000 0.982 282 Q CA 1.958 57.627 55.803 -0.223 0.000 0.850 282 Q CB -0.732 27.972 28.738 -0.058 0.000 0.901 282 Q HN 0.778 nan 8.270 nan 0.000 0.422 283 Q N -1.021 118.732 119.800 -0.079 0.000 2.077 283 Q HA -0.161 4.214 4.340 0.058 0.000 0.206 283 Q C 2.056 178.032 176.000 -0.040 0.000 0.989 283 Q CA 1.954 57.731 55.803 -0.043 0.000 0.853 283 Q CB -0.082 28.658 28.738 0.002 0.000 0.907 283 Q HN 0.325 nan 8.270 nan 0.000 0.418 284 V N 0.665 120.554 119.914 -0.041 0.000 2.379 284 V HA -0.225 3.930 4.120 0.058 0.000 0.245 284 V C 2.299 178.343 176.094 -0.083 0.000 1.044 284 V CA 1.555 63.833 62.300 -0.037 0.000 1.036 284 V CB -1.057 30.761 31.823 -0.010 0.000 0.664 284 V HN 0.370 nan 8.190 nan 0.000 0.453 285 A N 0.374 123.080 122.820 -0.190 0.000 1.892 285 A HA -0.296 4.059 4.320 0.058 0.000 0.218 285 A C 1.964 179.489 177.584 -0.099 0.000 1.188 285 A CA 2.405 54.318 52.037 -0.207 0.000 0.631 285 A CB -0.634 18.080 19.000 -0.477 0.000 0.822 285 A HN 0.560 nan 8.150 nan 0.000 0.447 286 D N -0.433 119.913 120.400 -0.091 0.000 2.162 286 D HA 0.109 4.784 4.640 0.058 0.000 0.203 286 D C 2.126 178.410 176.300 -0.027 0.000 0.967 286 D CA 1.255 55.227 54.000 -0.047 0.000 0.840 286 D CB -0.481 40.292 40.800 -0.044 0.000 0.972 286 D HN 0.422 nan 8.370 nan 0.000 0.482 287 A N 0.114 122.918 122.820 -0.027 0.000 2.070 287 A HA -0.037 4.318 4.320 0.058 0.000 0.220 287 A C 1.912 179.492 177.584 -0.006 0.000 1.159 287 A CA 0.880 52.910 52.037 -0.011 0.000 0.656 287 A CB -0.296 18.702 19.000 -0.003 0.000 0.800 287 A HN 0.246 nan 8.150 nan 0.000 0.453 288 L N -1.675 119.542 121.223 -0.009 0.000 2.966 288 L HA 0.286 4.661 4.340 0.058 0.000 0.262 288 L C 1.103 177.977 176.870 0.007 0.000 1.165 288 L CA 0.135 54.976 54.840 0.002 0.000 0.978 288 L CB 0.249 42.312 42.059 0.007 0.000 1.337 288 L HN 0.428 nan 8.230 nan 0.000 0.563 289 G N 2.471 111.271 108.800 -0.000 0.000 2.325 289 G HA2 -0.263 3.732 3.960 0.058 0.000 0.274 289 G HA3 -0.263 3.732 3.960 0.058 0.000 0.274 289 G C 0.214 175.129 174.900 0.025 0.000 0.921 289 G CA 0.760 45.866 45.100 0.009 0.000 1.340 289 G HN 0.394 nan 8.290 nan 0.000 0.447 290 T N -1.674 112.895 114.554 0.024 0.000 2.942 290 T HA 0.567 4.952 4.350 0.058 0.000 0.289 290 T C 0.068 174.816 174.700 0.079 0.000 1.044 290 T CA -0.762 61.369 62.100 0.052 0.000 1.023 290 T CB 1.879 70.770 68.868 0.038 0.000 1.123 290 T HN 0.624 nan 8.240 nan 0.000 0.512 291 H N 1.156 120.216 119.070 -0.017 0.000 3.205 291 H HA 0.324 4.915 4.556 0.058 0.000 0.262 291 H C -0.353 174.921 175.328 -0.089 0.000 1.333 291 H CA 0.108 56.127 56.048 -0.048 0.000 1.499 291 H CB -0.860 28.865 29.762 -0.062 0.000 1.609 291 H HN 0.705 nan 8.280 nan 0.000 0.498 292 H N 3.053 121.909 119.070 -0.357 0.000 2.472 292 H HA 0.332 4.922 4.556 0.058 0.000 0.335 292 H C -0.796 174.258 175.328 -0.457 0.000 1.136 292 H CA -0.529 55.300 56.048 -0.364 0.000 1.264 292 H CB 0.764 30.400 29.762 -0.210 0.000 1.486 292 H HN 0.791 nan 8.280 nan 0.000 0.517 293 Q N 5.143 124.334 119.800 -1.013 0.000 2.444 293 Q HA 0.271 4.646 4.340 0.058 0.000 0.239 293 Q C -1.291 174.281 176.000 -0.713 0.000 0.853 293 Q CA -0.813 54.543 55.803 -0.745 0.000 0.856 293 Q CB 1.381 29.799 28.738 -0.533 0.000 1.413 293 Q HN 0.634 nan 8.270 nan 0.000 0.437 294 M N 0.799 119.987 119.600 -0.687 0.000 2.342 294 M HA 0.666 5.181 4.480 0.058 0.000 0.332 294 M C -0.681 175.379 176.300 -0.400 0.000 1.166 294 M CA -0.547 54.382 55.300 -0.619 0.000 1.086 294 M CB 1.728 33.683 32.600 -1.074 0.000 1.541 294 M HN 0.458 nan 8.290 nan 0.000 0.462 295 K N 3.289 123.560 120.400 -0.215 0.000 2.553 295 K HA 0.359 4.714 4.320 0.058 0.000 0.250 295 K C -2.055 174.626 176.600 0.135 0.000 0.953 295 K CA -0.527 55.733 56.287 -0.044 0.000 0.800 295 K CB 2.357 34.858 32.500 0.002 0.000 1.243 295 K HN 0.986 nan 8.250 nan 0.000 0.435 296 I N 6.611 127.272 120.570 0.152 0.000 2.416 296 I HA 0.187 4.392 4.170 0.058 0.000 0.288 296 I C -0.560 175.636 176.117 0.132 0.000 1.051 296 I CA -0.425 61.008 61.300 0.223 0.000 1.375 296 I CB 0.289 38.407 38.000 0.197 0.000 1.407 296 I HN 0.590 nan 8.210 nan 0.000 0.516 297 L N 7.535 128.831 121.223 0.122 0.000 2.350 297 L HA 0.319 4.694 4.340 0.058 0.000 0.275 297 L C 0.862 177.771 176.870 0.066 0.000 1.099 297 L CA -0.454 54.436 54.840 0.083 0.000 0.808 297 L CB 1.285 43.389 42.059 0.075 0.000 1.149 297 L HN 0.690 nan 8.230 nan 0.000 0.442 298 S N 0.134 115.867 115.700 0.056 0.000 2.707 298 S HA 0.198 4.703 4.470 0.058 0.000 0.276 298 S C 0.761 175.386 174.600 0.041 0.000 1.179 298 S CA -0.546 57.682 58.200 0.047 0.000 0.992 298 S CB 1.830 65.056 63.200 0.044 0.000 1.030 298 S HN 0.683 nan 8.310 nan 0.000 0.554 299 E N 1.101 121.322 120.200 0.035 0.000 2.033 299 E HA -0.168 4.217 4.350 0.058 0.000 0.199 299 E C 1.810 178.429 176.600 0.032 0.000 1.011 299 E CA 2.626 59.045 56.400 0.032 0.000 0.815 299 E CB -1.231 28.485 29.700 0.026 0.000 0.755 299 E HN 0.756 nan 8.360 nan 0.000 0.451 300 T N 0.508 115.082 114.554 0.034 0.000 2.720 300 T HA -0.148 4.237 4.350 0.058 0.000 0.268 300 T C 1.583 176.310 174.700 0.045 0.000 1.037 300 T CA 1.582 63.706 62.100 0.039 0.000 1.144 300 T CB -0.317 68.575 68.868 0.040 0.000 0.864 300 T HN 0.319 nan 8.240 nan 0.000 0.444 301 E N 0.252 120.481 120.200 0.049 0.000 2.106 301 E HA -0.072 4.313 4.350 0.058 0.000 0.192 301 E C 2.319 178.949 176.600 0.050 0.000 0.984 301 E CA 0.718 57.152 56.400 0.057 0.000 0.806 301 E CB -0.135 29.601 29.700 0.060 0.000 0.750 301 E HN 0.254 nan 8.360 nan 0.000 0.458 302 V N 1.146 121.083 119.914 0.038 0.000 2.270 302 V HA -0.228 3.927 4.120 0.058 0.000 0.245 302 V C 2.262 178.351 176.094 -0.008 0.000 1.043 302 V CA 1.426 63.740 62.300 0.024 0.000 1.014 302 V CB -0.263 31.577 31.823 0.028 0.000 0.645 302 V HN 0.242 nan 8.190 nan 0.000 0.447 303 I N 0.876 121.441 120.570 -0.008 0.000 2.286 303 I HA -0.224 3.981 4.170 0.058 0.000 0.248 303 I C 2.107 178.226 176.117 0.002 0.000 1.115 303 I CA 1.814 63.092 61.300 -0.036 0.000 1.392 303 I CB -0.520 37.480 38.000 0.001 0.000 1.065 303 I HN 0.352 nan 8.210 nan 0.000 0.418 304 N N 0.501 119.224 118.700 0.039 0.000 2.188 304 N HA -0.106 4.669 4.740 0.058 0.000 0.184 304 N C 1.986 177.532 175.510 0.059 0.000 1.018 304 N CA 1.482 54.573 53.050 0.069 0.000 0.858 304 N CB -0.598 37.941 38.487 0.088 0.000 0.989 304 N HN 0.431 nan 8.380 nan 0.000 0.426 305 G N 0.158 108.986 108.800 0.047 0.000 2.448 305 G HA2 -0.153 3.842 3.960 0.058 0.000 0.219 305 G HA3 -0.153 3.842 3.960 0.058 0.000 0.219 305 G C 1.467 176.324 174.900 -0.073 0.000 1.127 305 G CA 0.641 45.768 45.100 0.046 0.000 0.766 305 G HN 0.363 nan 8.290 nan 0.000 0.552 306 I N 1.193 121.715 120.570 -0.079 0.000 2.333 306 I HA -0.036 4.169 4.170 0.058 0.000 0.246 306 I C 2.682 178.763 176.117 -0.060 0.000 1.106 306 I CA 0.826 62.052 61.300 -0.123 0.000 1.411 306 I CB -0.204 37.647 38.000 -0.248 0.000 1.082 306 I HN 0.284 nan 8.210 nan 0.000 0.420 307 I N -1.190 119.395 120.570 0.025 0.000 2.546 307 I HA -0.131 4.074 4.170 0.058 0.000 0.255 307 I C 2.016 178.211 176.117 0.130 0.000 1.163 307 I CA 1.416 62.806 61.300 0.149 0.000 1.457 307 I CB -0.471 37.659 38.000 0.217 0.000 1.092 307 I HN 0.212 nan 8.210 nan 0.000 0.434 308 E N 1.856 122.037 120.200 -0.031 0.000 2.072 308 E HA -0.151 4.234 4.350 0.058 0.000 0.190 308 E C 2.458 178.827 176.600 -0.385 0.000 0.982 308 E CA 1.543 57.894 56.400 -0.081 0.000 0.803 308 E CB -0.034 29.740 29.700 0.123 0.000 0.755 308 E HN 0.697 nan 8.360 nan 0.000 0.453 309 S N 0.860 116.031 115.700 -0.882 0.000 2.399 309 S HA -0.117 4.388 4.470 0.058 0.000 0.231 309 S C 2.027 176.533 174.600 -0.158 0.000 1.022 309 S CA 0.658 58.280 58.200 -0.963 0.000 0.983 309 S CB -0.378 62.464 63.200 -0.598 0.000 0.803 309 S HN 0.169 nan 8.310 nan 0.000 0.480 310 I N -0.122 120.429 120.570 -0.032 0.000 2.286 310 I HA -0.072 4.133 4.170 0.058 0.000 0.245 310 I C 2.528 178.756 176.117 0.185 0.000 1.104 310 I CA 1.566 62.967 61.300 0.168 0.000 1.397 310 I CB -0.463 37.684 38.000 0.245 0.000 1.072 310 I HN 0.323 nan 8.210 nan 0.000 0.417 311 Y N 1.138 121.363 120.300 -0.125 0.000 2.109 311 Y HA -0.305 4.278 4.550 0.055 0.000 0.285 311 Y C 2.413 178.133 175.900 -0.299 0.000 1.131 311 Y CA 1.596 59.400 58.100 -0.494 0.000 1.121 311 Y CB -0.648 37.079 38.460 -1.221 0.000 0.987 311 Y HN 0.022 nan 8.280 nan 0.000 0.495 312 Y N 0.230 120.480 120.300 -0.083 0.000 2.109 312 Y HA -0.152 4.434 4.550 0.059 0.000 0.285 312 Y C 2.166 178.162 175.900 0.159 0.000 1.131 312 Y CA 1.853 59.954 58.100 0.002 0.000 1.121 312 Y CB -0.929 37.757 38.460 0.376 0.000 0.987 312 Y HN 0.128 nan 8.280 nan 0.000 0.495 313 N N 0.334 119.296 118.700 0.437 0.000 2.461 313 N HA -0.048 4.726 4.740 0.058 0.000 0.188 313 N C -0.396 175.302 175.510 0.315 0.000 1.134 313 N CA 0.594 53.885 53.050 0.402 0.000 0.878 313 N CB -0.418 38.285 38.487 0.360 0.000 0.972 313 N HN 0.295 nan 8.380 nan 0.000 0.456 314 E N -0.077 120.272 120.200 0.248 0.000 2.269 314 E HA -0.234 4.151 4.350 0.058 0.000 0.223 314 E C -0.608 176.293 176.600 0.502 0.000 1.244 314 E CA 0.358 56.959 56.400 0.335 0.000 0.713 314 E CB -1.773 28.090 29.700 0.271 0.000 1.178 314 E HN 0.477 nan 8.360 nan 0.000 0.370 315 I N 0.944 121.719 120.570 0.342 0.000 2.395 315 I HA 0.092 4.297 4.170 0.058 0.000 0.289 315 I C 1.213 177.458 176.117 0.213 0.000 1.023 315 I CA -0.237 61.155 61.300 0.154 0.000 1.350 315 I CB 0.280 38.310 38.000 0.051 0.000 1.409 315 I HN 0.153 nan 8.210 nan 0.000 0.507 316 F N 1.876 121.864 119.950 0.063 0.000 2.746 316 F HA 0.384 4.937 4.527 0.043 0.000 0.320 316 F C 0.268 176.122 175.800 0.091 0.000 1.097 316 F CA -0.948 57.006 58.000 -0.077 0.000 1.195 316 F CB -0.364 38.235 39.000 -0.669 0.000 1.056 316 F HN 0.263 nan 8.300 nan 0.000 0.562 317 D N 1.294 121.572 120.400 -0.204 0.000 2.277 317 D HA 0.378 5.053 4.640 0.058 0.000 0.249 317 D C 1.594 177.966 176.300 0.121 0.000 1.134 317 D CA 0.339 54.345 54.000 0.010 0.000 0.863 317 D CB 1.817 42.545 40.800 -0.121 0.000 1.143 317 D HN 0.193 nan 8.370 nan 0.000 0.458 318 G N 3.231 112.177 108.800 0.242 0.000 2.514 318 G HA2 -0.279 3.716 3.960 0.058 0.000 0.217 318 G HA3 -0.279 3.716 3.960 0.058 0.000 0.217 318 G C 1.315 176.434 174.900 0.366 0.000 1.198 318 G CA 0.801 46.126 45.100 0.375 0.000 0.780 318 G HN 0.535 nan 8.290 nan 0.000 0.565 319 L N 1.052 122.396 121.223 0.203 0.000 2.042 319 L HA -0.042 4.333 4.340 0.058 0.000 0.210 319 L C 2.994 179.808 176.870 -0.093 0.000 1.076 319 L CA 2.494 57.295 54.840 -0.065 0.000 0.749 319 L CB -0.718 41.060 42.059 -0.468 0.000 0.893 319 L HN 0.202 nan 8.230 nan 0.000 0.432 320 S N -0.148 115.482 115.700 -0.117 0.000 2.359 320 S HA -0.240 4.265 4.470 0.058 0.000 0.223 320 S C 2.097 176.659 174.600 -0.064 0.000 1.039 320 S CA 1.374 59.483 58.200 -0.152 0.000 1.042 320 S CB -0.792 62.274 63.200 -0.224 0.000 0.915 320 S HN 0.697 nan 8.310 nan 0.000 0.439 321 A N 1.258 124.080 122.820 0.004 0.000 1.908 321 A HA -0.198 4.157 4.320 0.058 0.000 0.218 321 A C 2.057 179.640 177.584 -0.001 0.000 1.181 321 A CA 1.897 53.942 52.037 0.013 0.000 0.627 321 A CB -0.725 18.309 19.000 0.058 0.000 0.818 321 A HN 0.644 nan 8.150 nan 0.000 0.445 322 E N -0.193 120.049 120.200 0.069 0.000 2.058 322 E HA -0.202 4.183 4.350 0.058 0.000 0.194 322 E C 1.887 178.504 176.600 0.028 0.000 0.997 322 E CA 1.540 57.993 56.400 0.090 0.000 0.801 322 E CB -0.241 29.670 29.700 0.351 0.000 0.746 322 E HN 0.670 nan 8.360 nan 0.000 0.450 323 I N 0.782 121.312 120.570 -0.067 0.000 2.252 323 I HA -0.240 3.965 4.170 0.058 0.000 0.245 323 I C 2.557 178.684 176.117 0.017 0.000 1.102 323 I CA 0.770 62.005 61.300 -0.109 0.000 1.385 323 I CB -0.231 37.619 38.000 -0.251 0.000 1.064 323 I HN 0.172 nan 8.210 nan 0.000 0.414 324 Q N 0.064 119.889 119.800 0.041 0.000 2.291 324 Q HA -0.169 4.206 4.340 0.058 0.000 0.206 324 Q C 2.315 178.431 176.000 0.193 0.000 0.976 324 Q CA 1.298 57.188 55.803 0.145 0.000 0.875 324 Q CB -0.423 28.430 28.738 0.193 0.000 0.927 324 Q HN 0.435 nan 8.270 nan 0.000 0.450 325 S N 0.149 115.897 115.700 0.081 0.000 2.365 325 S HA -0.179 4.326 4.470 0.058 0.000 0.225 325 S C 1.943 176.587 174.600 0.074 0.000 1.039 325 S CA 1.710 59.947 58.200 0.061 0.000 1.033 325 S CB -0.382 62.818 63.200 -0.000 0.000 0.887 325 S HN 0.546 nan 8.310 nan 0.000 0.447 326 G N 1.407 110.235 108.800 0.047 0.000 2.421 326 G HA2 -0.097 3.898 3.960 0.058 0.000 0.216 326 G HA3 -0.097 3.898 3.960 0.058 0.000 0.216 326 G C 1.465 176.313 174.900 -0.088 0.000 1.171 326 G CA 0.948 46.055 45.100 0.011 0.000 0.775 326 G HN 0.533 nan 8.290 nan 0.000 0.543 327 L N -0.870 120.263 121.223 -0.149 0.000 2.046 327 L HA -0.002 4.373 4.340 0.058 0.000 0.208 327 L C 2.667 178.960 176.870 -0.961 0.000 1.077 327 L CA 0.803 55.330 54.840 -0.522 0.000 0.747 327 L CB -0.460 41.329 42.059 -0.450 0.000 0.896 327 L HN 0.122 nan 8.230 nan 0.000 0.432 328 F N 0.238 119.875 119.950 -0.522 0.000 2.365 328 F HA -0.156 4.410 4.527 0.064 0.000 0.300 328 F C 2.417 178.020 175.800 -0.327 0.000 1.090 328 F CA 1.029 58.822 58.000 -0.345 0.000 1.408 328 F CB -0.262 38.734 39.000 -0.007 0.000 1.060 328 F HN 0.173 nan 8.300 nan 0.000 0.534 329 N N -0.291 118.343 118.700 -0.109 0.000 2.333 329 N HA -0.071 4.704 4.740 0.058 0.000 0.178 329 N C 2.020 177.426 175.510 -0.173 0.000 1.018 329 N CA 0.882 53.885 53.050 -0.079 0.000 0.882 329 N CB -0.106 38.377 38.487 -0.006 0.000 0.984 329 N HN 0.119 nan 8.380 nan 0.000 0.434 330 V N 1.008 120.749 119.914 -0.288 0.000 2.548 330 V HA -0.173 3.982 4.120 0.058 0.000 0.249 330 V C 1.752 177.632 176.094 -0.357 0.000 1.055 330 V CA 1.154 63.281 62.300 -0.288 0.000 1.065 330 V CB -0.668 30.979 31.823 -0.293 0.000 0.681 330 V HN 0.185 nan 8.190 nan 0.000 0.462 331 Y N 0.541 120.548 120.300 -0.487 0.000 2.242 331 Y HA -0.135 4.450 4.550 0.058 0.000 0.291 331 Y C 2.633 178.104 175.900 -0.715 0.000 1.137 331 Y CA 1.359 59.053 58.100 -0.676 0.000 1.181 331 Y CB -0.754 37.131 38.460 -0.959 0.000 0.989 331 Y HN 0.164 nan 8.280 nan 0.000 0.527 332 R N 0.737 120.898 120.500 -0.565 0.000 2.090 332 R HA -0.190 4.184 4.340 0.058 0.000 0.228 332 R C 2.213 178.491 176.300 -0.037 0.000 1.110 332 R CA 1.409 57.387 56.100 -0.202 0.000 0.973 332 R CB -0.243 30.046 30.300 -0.018 0.000 0.869 332 R HN 0.459 nan 8.270 nan 0.000 0.440 333 Q N -0.281 119.467 119.800 -0.087 0.000 2.226 333 Q HA -0.081 4.294 4.340 0.058 0.000 0.204 333 Q C 0.328 176.329 176.000 0.001 0.000 0.975 333 Q CA 1.563 57.364 55.803 -0.004 0.000 0.866 333 Q CB 0.144 28.901 28.738 0.031 0.000 0.915 333 Q HN 0.381 nan 8.270 nan 0.000 0.440 334 A N 0.189 122.911 122.820 -0.164 0.000 2.705 334 A HA 0.132 4.487 4.320 0.058 0.000 0.294 334 A C 0.708 178.254 177.584 -0.063 0.000 1.039 334 A CA -0.442 51.497 52.037 -0.164 0.000 1.005 334 A CB 0.247 18.834 19.000 -0.688 0.000 1.192 334 A HN 0.431 nan 8.150 nan 0.000 0.513 335 Q N -0.108 119.716 119.800 0.039 0.000 2.561 335 Q HA -0.022 4.353 4.340 0.058 0.000 0.217 335 Q C 1.084 177.138 176.000 0.090 0.000 0.980 335 Q CA 1.399 57.283 55.803 0.135 0.000 0.927 335 Q CB -0.046 28.858 28.738 0.278 0.000 0.980 335 Q HN 0.646 nan 8.270 nan 0.000 0.525 336 G N -1.223 107.618 108.800 0.068 0.000 3.941 336 G HA2 0.021 4.016 3.960 0.058 0.000 0.222 336 G HA3 0.021 4.016 3.960 0.058 0.000 0.222 336 G C 0.611 175.553 174.900 0.069 0.000 1.118 336 G CA -0.138 45.002 45.100 0.066 0.000 0.880 336 G HN 0.232 nan 8.290 nan 0.000 0.546 337 Q N -0.120 119.730 119.800 0.082 0.000 2.250 337 Q HA 0.296 4.671 4.340 0.058 0.000 0.200 337 Q C 0.902 176.960 176.000 0.096 0.000 0.941 337 Q CA 0.930 56.802 55.803 0.115 0.000 0.872 337 Q CB 1.035 29.904 28.738 0.219 0.000 0.965 337 Q HN 0.477 nan 8.270 nan 0.000 0.480 338 V N -4.054 115.890 119.914 0.050 0.000 3.078 338 V HA 0.494 4.649 4.120 0.058 0.000 0.311 338 V C -0.021 176.055 176.094 -0.030 0.000 1.138 338 V CA -0.780 61.527 62.300 0.013 0.000 1.007 338 V CB 2.190 34.002 31.823 -0.018 0.000 1.045 338 V HN -0.111 nan 8.190 nan 0.000 0.432 339 S N -0.061 115.612 115.700 -0.044 0.000 2.526 339 S HA 0.304 4.809 4.470 0.058 0.000 0.220 339 S C 0.131 174.550 174.600 -0.303 0.000 1.017 339 S CA 0.494 58.671 58.200 -0.038 0.000 0.930 339 S CB 0.438 63.785 63.200 0.244 0.000 0.856 339 S HN 1.084 nan 8.310 nan 0.000 0.497 340 C N 2.293 121.287 119.300 -0.509 0.000 2.608 340 C HA 0.722 5.217 4.460 0.058 0.000 0.325 340 C C -1.265 173.459 174.990 -0.443 0.000 1.147 340 C CA -0.718 57.898 59.018 -0.670 0.000 1.359 340 C CB 0.349 27.278 27.740 -1.350 0.000 1.912 340 C HN 0.379 nan 8.230 nan 0.000 0.466 341 M N 5.695 125.081 119.600 -0.356 0.000 2.535 341 M HA 0.621 5.136 4.480 0.058 0.000 0.314 341 M C -1.118 175.044 176.300 -0.231 0.000 1.153 341 M CA -0.522 54.631 55.300 -0.245 0.000 0.924 341 M CB 1.995 34.505 32.600 -0.151 0.000 1.710 341 M HN 0.490 nan 8.290 nan 0.000 0.451 342 L N 1.079 122.211 121.223 -0.151 0.000 2.354 342 L HA 0.824 5.198 4.340 0.058 0.000 0.269 342 L C -0.028 176.867 176.870 0.041 0.000 1.005 342 L CA -0.641 54.148 54.840 -0.084 0.000 0.819 342 L CB 2.293 44.306 42.059 -0.076 0.000 1.311 342 L HN 0.804 nan 8.230 nan 0.000 0.423 343 T N -2.511 112.135 114.554 0.153 0.000 2.865 343 T HA 0.518 4.903 4.350 0.058 0.000 0.294 343 T C 0.305 175.241 174.700 0.394 0.000 1.119 343 T CA -0.209 62.057 62.100 0.277 0.000 1.007 343 T CB 1.855 70.963 68.868 0.399 0.000 1.225 343 T HN 0.634 nan 8.240 nan 0.000 0.515 344 G N -0.260 108.746 108.800 0.342 0.000 3.605 344 G HA2 0.233 4.228 3.960 0.058 0.000 0.277 344 G HA3 0.233 4.228 3.960 0.058 0.000 0.277 344 G C -0.271 174.715 174.900 0.144 0.000 1.093 344 G CA -0.420 44.870 45.100 0.317 0.000 0.821 344 G HN 0.697 nan 8.290 nan 0.000 0.532 345 Y N 1.039 121.426 120.300 0.144 0.000 2.620 345 Y HA 0.336 4.920 4.550 0.056 0.000 0.330 345 Y C 1.520 177.411 175.900 -0.016 0.000 1.186 345 Y CA 1.387 59.476 58.100 -0.018 0.000 1.467 345 Y CB 1.008 39.389 38.460 -0.131 0.000 1.262 345 Y HN 0.304 nan 8.280 nan 0.000 0.550 346 G N 2.539 111.240 108.800 -0.164 0.000 2.225 346 G HA2 -0.388 3.607 3.960 0.058 0.000 0.254 346 G HA3 -0.388 3.607 3.960 0.058 0.000 0.254 346 G C 1.421 176.425 174.900 0.173 0.000 0.988 346 G CA 0.804 45.908 45.100 0.008 0.000 0.625 346 G HN 0.832 nan 8.290 nan 0.000 0.527 347 S N 0.257 115.883 115.700 -0.124 0.000 2.383 347 S HA -0.122 4.383 4.470 0.058 0.000 0.229 347 S C 1.928 176.523 174.600 -0.008 0.000 1.030 347 S CA 2.059 60.068 58.200 -0.320 0.000 1.002 347 S CB -0.310 62.136 63.200 -1.257 0.000 0.829 347 S HN 0.506 nan 8.310 nan 0.000 0.467 348 D N 1.037 121.394 120.400 -0.072 0.000 2.218 348 D HA -0.029 4.646 4.640 0.058 0.000 0.204 348 D C 1.753 178.073 176.300 0.032 0.000 0.976 348 D CA 0.826 54.817 54.000 -0.016 0.000 0.853 348 D CB -0.210 40.542 40.800 -0.079 0.000 0.939 348 D HN 0.447 nan 8.370 nan 0.000 0.481 349 L N 0.026 121.288 121.223 0.066 0.000 2.395 349 L HA 0.004 4.379 4.340 0.058 0.000 0.218 349 L C 2.186 179.109 176.870 0.087 0.000 1.130 349 L CA 0.315 55.218 54.840 0.105 0.000 0.826 349 L CB -0.063 42.127 42.059 0.218 0.000 0.941 349 L HN 0.007 nan 8.230 nan 0.000 0.451 350 L N -2.160 119.099 121.223 0.061 0.000 2.286 350 L HA 0.069 4.444 4.340 0.058 0.000 0.203 350 L C 1.589 178.261 176.870 -0.330 0.000 1.068 350 L CA 0.543 55.286 54.840 -0.162 0.000 0.811 350 L CB -0.139 41.767 42.059 -0.255 0.000 0.989 350 L HN 0.076 nan 8.230 nan 0.000 0.467 351 F N 0.177 120.157 119.950 0.051 0.000 2.727 351 F HA 0.340 4.902 4.527 0.058 0.000 0.302 351 F C 1.581 177.396 175.800 0.026 0.000 1.097 351 F CA 0.466 58.493 58.000 0.046 0.000 1.330 351 F CB 0.360 39.390 39.000 0.050 0.000 1.084 351 F HN 0.148 nan 8.300 nan 0.000 0.578 352 G N -0.010 108.856 108.800 0.111 0.000 2.157 352 G HA2 -0.262 3.733 3.960 0.058 0.000 0.239 352 G HA3 -0.262 3.733 3.960 0.058 0.000 0.239 352 G C 1.489 176.411 174.900 0.037 0.000 0.982 352 G CA 0.119 45.246 45.100 0.045 0.000 0.650 352 G HN 0.595 nan 8.290 nan 0.000 0.527 353 G N 1.383 110.212 108.800 0.049 0.000 2.469 353 G HA2 -0.088 3.907 3.960 0.058 0.000 0.220 353 G HA3 -0.088 3.907 3.960 0.058 0.000 0.220 353 G C 1.731 176.629 174.900 -0.005 0.000 1.136 353 G CA 1.545 46.653 45.100 0.014 0.000 0.759 353 G HN 1.510 nan 8.290 nan 0.000 0.562 354 I N -1.212 119.348 120.570 -0.018 0.000 3.550 354 I HA 0.349 4.554 4.170 0.058 0.000 0.295 354 I C 0.207 176.317 176.117 -0.011 0.000 1.291 354 I CA -0.228 61.060 61.300 -0.019 0.000 1.298 354 I CB -0.211 37.771 38.000 -0.030 0.000 1.026 354 I HN -0.071 nan 8.210 nan 0.000 0.491 355 L N 1.807 123.019 121.223 -0.018 0.000 2.343 355 L HA 0.379 4.754 4.340 0.058 0.000 0.275 355 L C 0.371 177.308 176.870 0.112 0.000 1.056 355 L CA -0.630 54.206 54.840 -0.007 0.000 0.804 355 L CB 1.380 43.355 42.059 -0.140 0.000 1.203 355 L HN 0.119 nan 8.230 nan 0.000 0.440 356 K N 3.701 124.242 120.400 0.235 0.000 2.310 356 K HA 0.269 4.624 4.320 0.058 0.000 0.290 356 K C -2.340 174.365 176.600 0.174 0.000 1.077 356 K CA -1.526 54.868 56.287 0.178 0.000 0.922 356 K CB 0.787 33.383 32.500 0.160 0.000 1.057 356 K HN 0.175 nan 8.250 nan 0.000 0.479 357 P HA -0.065 nan 4.420 nan 0.000 0.263 357 P C 0.473 177.821 177.300 0.081 0.000 1.175 357 P CA 1.079 64.242 63.100 0.106 0.000 0.761 357 P CB 0.708 32.458 31.700 0.084 0.000 0.794 358 G N 1.754 110.598 108.800 0.073 0.000 2.304 358 G HA2 -0.270 3.725 3.960 0.058 0.000 0.252 358 G HA3 -0.270 3.725 3.960 0.058 0.000 0.252 358 G C 0.565 175.477 174.900 0.019 0.000 1.014 358 G CA 0.126 45.243 45.100 0.028 0.000 0.619 358 G HN 0.869 nan 8.290 nan 0.000 0.525 359 A N -0.217 122.628 122.820 0.041 0.000 2.406 359 A HA 0.617 4.972 4.320 0.058 0.000 0.243 359 A C 0.438 177.978 177.584 -0.073 0.000 1.082 359 A CA 1.309 53.308 52.037 -0.063 0.000 0.786 359 A CB 0.542 19.465 19.000 -0.129 0.000 1.029 359 A HN 1.009 nan 8.150 nan 0.000 0.495 360 Q N -0.083 119.585 119.800 -0.220 0.000 2.293 360 Q HA 0.607 4.982 4.340 0.058 0.000 0.261 360 Q C -2.060 173.758 176.000 -0.303 0.000 0.960 360 Q CA 0.041 55.767 55.803 -0.127 0.000 0.882 360 Q CB 0.839 29.527 28.738 -0.082 0.000 1.275 360 Q HN 0.569 nan 8.270 nan 0.000 0.445 361 Y N 1.732 122.048 120.300 0.025 0.000 2.462 361 Y HA 0.303 4.887 4.550 0.057 0.000 0.346 361 Y C 0.328 176.235 175.900 0.013 0.000 0.976 361 Y CA -0.793 57.318 58.100 0.018 0.000 1.044 361 Y CB 2.196 40.669 38.460 0.021 0.000 1.230 361 Y HN 0.668 nan 8.280 nan 0.000 0.455 362 D N 0.337 120.828 120.400 0.152 0.000 2.213 362 D HA -0.058 4.617 4.640 0.058 0.000 0.205 362 D C 0.207 176.550 176.300 0.071 0.000 0.961 362 D CA 1.277 55.327 54.000 0.083 0.000 0.853 362 D CB 0.383 41.212 40.800 0.049 0.000 0.967 362 D HN 0.329 nan 8.370 nan 0.000 0.496 363 N N -0.063 118.691 118.700 0.090 0.000 2.711 363 N HA 0.091 4.866 4.740 0.058 0.000 0.263 363 N C -2.095 173.419 175.510 0.007 0.000 1.667 363 N CA -1.184 51.884 53.050 0.029 0.000 0.785 363 N CB 1.497 39.990 38.487 0.010 0.000 1.231 363 N HN -0.138 nan 8.380 nan 0.000 0.503 364 P HA -0.119 nan 4.420 nan 0.000 0.215 364 P C 0.955 178.170 177.300 -0.141 0.000 1.153 364 P CA 1.095 64.098 63.100 -0.163 0.000 0.853 364 P CB 0.589 32.169 31.700 -0.200 0.000 0.788 365 N N 0.198 118.828 118.700 -0.117 0.000 2.104 365 N HA -0.188 4.587 4.740 0.058 0.000 0.190 365 N C 2.060 177.491 175.510 -0.133 0.000 1.024 365 N CA 1.151 54.115 53.050 -0.143 0.000 0.853 365 N CB -0.895 37.480 38.487 -0.187 0.000 1.008 365 N HN 0.374 nan 8.380 nan 0.000 0.424 366 Q N 0.177 119.917 119.800 -0.101 0.000 2.096 366 Q HA -0.137 4.238 4.340 0.058 0.000 0.204 366 Q C 2.032 178.010 176.000 -0.036 0.000 0.982 366 Q CA 1.094 56.858 55.803 -0.065 0.000 0.850 366 Q CB -0.147 28.568 28.738 -0.038 0.000 0.901 366 Q HN 0.200 nan 8.270 nan 0.000 0.422 367 L N 0.493 121.692 121.223 -0.040 0.000 2.042 367 L HA -0.181 4.194 4.340 0.058 0.000 0.210 367 L C 2.079 178.934 176.870 -0.025 0.000 1.076 367 L CA 1.567 56.391 54.840 -0.027 0.000 0.749 367 L CB -0.382 41.645 42.059 -0.053 0.000 0.893 367 L HN 0.305 nan 8.230 nan 0.000 0.432 368 L N -1.318 119.874 121.223 -0.051 0.000 2.005 368 L HA -0.142 4.233 4.340 0.058 0.000 0.207 368 L C 2.657 179.549 176.870 0.037 0.000 1.072 368 L CA 1.123 55.951 54.840 -0.020 0.000 0.744 368 L CB -0.990 41.038 42.059 -0.051 0.000 0.895 368 L HN 0.311 nan 8.230 nan 0.000 0.433 369 A N -0.191 122.643 122.820 0.023 0.000 1.948 369 A HA -0.291 4.064 4.320 0.058 0.000 0.220 369 A C 2.217 179.888 177.584 0.145 0.000 1.177 369 A CA 2.047 54.148 52.037 0.105 0.000 0.636 369 A CB -0.580 18.479 19.000 0.098 0.000 0.815 369 A HN 0.488 nan 8.150 nan 0.000 0.449 370 E N -0.927 119.329 120.200 0.093 0.000 2.085 370 E HA -0.233 4.152 4.350 0.058 0.000 0.194 370 E C 2.185 178.888 176.600 0.171 0.000 0.994 370 E CA 1.320 57.783 56.400 0.106 0.000 0.801 370 E CB -0.056 29.677 29.700 0.055 0.000 0.743 370 E HN 0.579 nan 8.360 nan 0.000 0.453 371 Q N -0.103 119.774 119.800 0.129 0.000 2.123 371 Q HA -0.094 4.281 4.340 0.058 0.000 0.199 371 Q C 2.389 178.502 176.000 0.188 0.000 0.966 371 Q CA 0.811 56.684 55.803 0.117 0.000 0.845 371 Q CB -0.293 28.482 28.738 0.061 0.000 0.907 371 Q HN 0.245 nan 8.270 nan 0.000 0.439 372 V N 0.591 120.661 119.914 0.261 0.000 2.332 372 V HA -0.279 3.876 4.120 0.058 0.000 0.248 372 V C 2.095 178.406 176.094 0.362 0.000 1.055 372 V CA 1.954 64.496 62.300 0.405 0.000 1.038 372 V CB -0.762 31.224 31.823 0.272 0.000 0.651 372 V HN 0.314 nan 8.190 nan 0.000 0.450 373 Y N 0.934 121.333 120.300 0.165 0.000 2.242 373 Y HA -0.177 4.407 4.550 0.056 0.000 0.291 373 Y C 2.738 178.713 175.900 0.125 0.000 1.137 373 Y CA 1.923 60.111 58.100 0.146 0.000 1.181 373 Y CB -0.225 38.315 38.460 0.134 0.000 0.989 373 Y HN 0.063 nan 8.280 nan 0.000 0.527 374 R N -0.077 120.575 120.500 0.253 0.000 2.105 374 R HA -0.174 4.201 4.340 0.058 0.000 0.239 374 R C 2.088 178.121 176.300 -0.445 0.000 1.135 374 R CA 1.986 58.092 56.100 0.010 0.000 0.967 374 R CB -0.621 29.695 30.300 0.026 0.000 0.861 374 R HN 0.534 nan 8.270 nan 0.000 0.442 375 T N -2.175 112.249 114.554 -0.216 0.000 3.077 375 T HA -0.055 4.330 4.350 0.058 0.000 0.269 375 T C 1.582 176.169 174.700 -0.188 0.000 1.146 375 T CA 0.753 62.707 62.100 -0.243 0.000 1.091 375 T CB -0.201 68.675 68.868 0.014 0.000 0.892 375 T HN 0.331 nan 8.240 nan 0.000 0.533 376 R N 0.034 120.403 120.500 -0.219 0.000 2.115 376 R HA 0.115 4.490 4.340 0.058 0.000 0.226 376 R C 2.300 178.570 176.300 -0.050 0.000 1.100 376 R CA 1.620 57.639 56.100 -0.135 0.000 0.980 376 R CB -0.154 30.008 30.300 -0.231 0.000 0.875 376 R HN 0.802 nan 8.270 nan 0.000 0.445 377 W N 0.199 121.477 121.300 -0.036 0.000 3.013 377 W HA 0.136 4.825 4.660 0.047 0.000 0.280 377 W C 1.055 177.575 176.519 0.001 0.000 1.249 377 W CA 0.709 58.078 57.345 0.040 0.000 1.577 377 W CB -0.566 28.969 29.460 0.125 0.000 1.057 377 W HN -0.062 nan 8.180 nan 0.000 0.613 378 T N -0.627 113.512 114.554 -0.693 0.000 2.684 378 T HA 0.050 4.435 4.350 0.058 0.000 0.267 378 T C 1.942 176.470 174.700 -0.287 0.000 1.036 378 T CA 2.430 64.104 62.100 -0.711 0.000 1.148 378 T CB -1.065 67.271 68.868 -0.887 0.000 0.863 378 T HN 0.570 nan 8.240 nan 0.000 0.436 379 G N 0.762 109.464 108.800 -0.164 0.000 2.168 379 G HA2 -0.205 3.790 3.960 0.058 0.000 0.197 379 G HA3 -0.205 3.790 3.960 0.058 0.000 0.197 379 G C 0.576 175.437 174.900 -0.065 0.000 0.997 379 G CA 0.366 45.458 45.100 -0.014 0.000 0.658 379 G HN 0.556 nan 8.290 nan 0.000 0.513 380 E N -0.541 119.512 120.200 -0.246 0.000 2.110 380 E HA -0.007 4.378 4.350 0.058 0.000 0.193 380 E C 1.335 177.659 176.600 -0.460 0.000 0.988 380 E CA 1.131 57.283 56.400 -0.414 0.000 0.804 380 E CB -0.128 29.145 29.700 -0.713 0.000 0.745 380 E HN 0.523 nan 8.360 nan 0.000 0.458 381 F N 0.580 120.437 119.950 -0.155 0.000 2.692 381 F HA 0.266 4.830 4.527 0.062 0.000 0.303 381 F C 0.788 176.692 175.800 0.173 0.000 1.114 381 F CA -0.460 57.541 58.000 0.002 0.000 1.361 381 F CB -0.156 38.806 39.000 -0.063 0.000 1.063 381 F HN -0.146 nan 8.300 nan 0.000 0.550 382 A N 0.115 123.054 122.820 0.199 0.000 2.407 382 A HA 0.361 4.716 4.320 0.058 0.000 0.248 382 A C 1.378 178.999 177.584 0.062 0.000 1.082 382 A CA 0.443 52.532 52.037 0.086 0.000 0.785 382 A CB 0.062 19.091 19.000 0.050 0.000 1.020 382 A HN 0.365 nan 8.150 nan 0.000 0.489 383 T N -1.475 113.035 114.554 -0.072 0.000 3.040 383 T HA 0.064 4.448 4.350 0.058 0.000 0.250 383 T C 1.267 175.954 174.700 -0.021 0.000 1.058 383 T CA 0.659 62.740 62.100 -0.031 0.000 0.988 383 T CB -0.378 68.502 68.868 0.021 0.000 0.993 383 T HN 0.706 nan 8.240 nan 0.000 0.519 384 H N 2.321 121.467 119.070 0.127 0.000 2.252 384 H HA -0.069 4.521 4.556 0.057 0.000 0.292 384 H C 2.635 177.988 175.328 0.041 0.000 1.082 384 H CA 1.837 57.953 56.048 0.114 0.000 1.229 384 H CB -1.212 28.659 29.762 0.181 0.000 1.353 384 H HN 0.520 nan 8.280 nan 0.000 0.488 385 G N 0.783 109.756 108.800 0.288 0.000 2.586 385 G HA2 -0.299 3.696 3.960 0.058 0.000 0.218 385 G HA3 -0.299 3.696 3.960 0.058 0.000 0.218 385 G C 2.040 176.791 174.900 -0.248 0.000 1.216 385 G CA 2.153 47.318 45.100 0.109 0.000 0.786 385 G HN 0.597 nan 8.290 nan 0.000 0.583 386 A N 0.007 122.526 122.820 -0.502 0.000 2.024 386 A HA -0.043 4.312 4.320 0.058 0.000 0.220 386 A C 2.638 179.967 177.584 -0.426 0.000 1.164 386 A CA 2.476 53.958 52.037 -0.925 0.000 0.643 386 A CB -0.724 17.578 19.000 -1.164 0.000 0.806 386 A HN 0.510 nan 8.150 nan 0.000 0.451 387 S N -1.168 114.398 115.700 -0.224 0.000 2.345 387 S HA -0.185 4.320 4.470 0.058 0.000 0.220 387 S C 1.822 176.360 174.600 -0.104 0.000 1.031 387 S CA 1.491 59.627 58.200 -0.106 0.000 0.996 387 S CB -0.786 62.412 63.200 -0.003 0.000 0.882 387 S HN 0.648 nan 8.310 nan 0.000 0.445 388 C N 0.796 120.001 119.300 -0.157 0.000 2.421 388 C HA 0.048 4.543 4.460 0.058 0.000 0.296 388 C C 1.365 176.163 174.990 -0.320 0.000 1.470 388 C CA 0.334 59.212 59.018 -0.233 0.000 1.779 388 C CB -1.994 25.494 27.740 -0.420 0.000 1.715 388 C HN 0.689 nan 8.230 nan 0.000 0.564 389 Y N -0.386 119.785 120.300 -0.214 0.000 2.584 389 Y HA 0.312 4.896 4.550 0.057 0.000 0.254 389 Y C 1.747 177.563 175.900 -0.139 0.000 1.177 389 Y CA 0.553 58.556 58.100 -0.161 0.000 1.216 389 Y CB -0.175 38.167 38.460 -0.197 0.000 1.172 389 Y HN 0.262 nan 8.280 nan 0.000 0.529 390 G N 1.221 110.009 108.800 -0.019 0.000 2.160 390 G HA2 -0.294 3.701 3.960 0.058 0.000 0.251 390 G HA3 -0.294 3.701 3.960 0.058 0.000 0.251 390 G C -0.060 174.814 174.900 -0.043 0.000 1.008 390 G CA 0.340 45.434 45.100 -0.010 0.000 0.724 390 G HN 0.340 nan 8.290 nan 0.000 0.514 391 I N -0.059 120.432 120.570 -0.132 0.000 2.530 391 I HA 0.338 4.543 4.170 0.058 0.000 0.297 391 I C -0.761 175.213 176.117 -0.240 0.000 1.011 391 I CA -0.907 60.258 61.300 -0.224 0.000 1.107 391 I CB 1.923 39.700 38.000 -0.372 0.000 1.285 391 I HN -0.039 nan 8.210 nan 0.000 0.436 392 D N 6.379 126.639 120.400 -0.232 0.000 2.485 392 D HA 0.208 4.883 4.640 0.058 0.000 0.221 392 D C -0.524 175.591 176.300 -0.309 0.000 1.112 392 D CA -0.551 53.331 54.000 -0.197 0.000 0.911 392 D CB 0.752 41.478 40.800 -0.124 0.000 1.019 392 D HN 0.224 nan 8.370 nan 0.000 0.516 393 I N 3.360 123.729 120.570 -0.334 0.000 2.598 393 I HA 0.157 4.362 4.170 0.058 0.000 0.284 393 I C -0.295 175.523 176.117 -0.499 0.000 1.140 393 I CA 0.261 61.325 61.300 -0.393 0.000 1.420 393 I CB 0.195 37.985 38.000 -0.351 0.000 1.387 393 I HN 0.217 nan 8.210 nan 0.000 0.553 394 R N 5.564 125.722 120.500 -0.570 0.000 2.621 394 R HA 0.519 4.894 4.340 0.058 0.000 0.284 394 R C -1.402 174.584 176.300 -0.523 0.000 0.998 394 R CA -0.607 55.129 56.100 -0.607 0.000 0.895 394 R CB 1.175 31.202 30.300 -0.456 0.000 1.195 394 R HN 0.565 nan 8.270 nan 0.000 0.450 395 H N 4.301 123.365 119.070 -0.010 0.000 2.645 395 H HA 0.217 4.808 4.556 0.059 0.000 0.257 395 H C -1.999 173.469 175.328 0.235 0.000 1.269 395 H CA -2.074 54.102 56.048 0.214 0.000 1.409 395 H CB 1.373 31.373 29.762 0.396 0.000 1.434 395 H HN 0.364 nan 8.280 nan 0.000 0.505 396 P HA -0.214 nan 4.420 nan 0.000 0.218 396 P C 1.273 178.661 177.300 0.146 0.000 1.152 396 P CA 1.403 64.573 63.100 0.115 0.000 0.857 396 P CB 0.034 31.752 31.700 0.030 0.000 0.787 397 F N -3.055 117.076 119.950 0.301 0.000 2.234 397 F HA -0.069 4.494 4.527 0.060 0.000 0.299 397 F C 1.688 177.693 175.800 0.342 0.000 1.087 397 F CA 0.669 58.869 58.000 0.333 0.000 1.340 397 F CB -0.673 38.576 39.000 0.416 0.000 1.031 397 F HN 0.004 nan 8.300 nan 0.000 0.500 398 W N 3.087 124.576 121.300 0.315 0.000 1.395 398 W HA 0.196 4.893 4.660 0.061 0.000 0.451 398 W C 0.275 176.839 176.519 0.076 0.000 0.619 398 W CA -0.201 57.234 57.345 0.150 0.000 2.212 398 W CB -0.293 29.194 29.460 0.045 0.000 1.537 398 W HN -0.101 nan 8.180 nan 0.000 0.275 399 S N -0.398 115.267 115.700 -0.059 0.000 2.537 399 S HA 0.236 4.741 4.470 0.058 0.000 0.301 399 S C 0.929 175.339 174.600 -0.317 0.000 1.092 399 S CA -0.667 57.412 58.200 -0.201 0.000 1.048 399 S CB 1.407 64.511 63.200 -0.159 0.000 1.053 399 S HN 0.308 nan 8.310 nan 0.000 0.501 400 H N 2.183 121.108 119.070 -0.241 0.000 2.390 400 H HA -0.046 4.545 4.556 0.058 0.000 0.298 400 H C 2.091 177.193 175.328 -0.377 0.000 1.106 400 H CA 1.906 57.774 56.048 -0.300 0.000 1.297 400 H CB -0.683 28.932 29.762 -0.245 0.000 1.375 400 H HN 0.652 nan 8.280 nan 0.000 0.509 401 S N 0.412 115.879 115.700 -0.387 0.000 2.355 401 S HA -0.086 4.419 4.470 0.058 0.000 0.222 401 S C 2.297 176.541 174.600 -0.594 0.000 1.031 401 S CA 0.729 58.516 58.200 -0.688 0.000 0.993 401 S CB -0.297 62.073 63.200 -1.384 0.000 0.859 401 S HN 0.121 nan 8.310 nan 0.000 0.453 402 L N 1.859 122.821 121.223 -0.435 0.000 2.027 402 L HA 0.064 4.439 4.340 0.058 0.000 0.206 402 L C 1.944 178.686 176.870 -0.212 0.000 1.074 402 L CA 1.438 56.163 54.840 -0.192 0.000 0.745 402 L CB -0.608 41.430 42.059 -0.035 0.000 0.898 402 L HN 0.286 nan 8.230 nan 0.000 0.433 403 I N -1.337 119.062 120.570 -0.285 0.000 2.127 403 I HA -0.341 3.864 4.170 0.058 0.000 0.241 403 I C 2.365 178.351 176.117 -0.218 0.000 1.075 403 I CA 1.557 62.657 61.300 -0.334 0.000 1.334 403 I CB -0.559 37.132 38.000 -0.514 0.000 1.040 403 I HN 0.173 nan 8.210 nan 0.000 0.405 404 S N 0.738 116.313 115.700 -0.208 0.000 2.399 404 S HA -0.134 4.371 4.470 0.058 0.000 0.231 404 S C 1.977 176.531 174.600 -0.076 0.000 1.022 404 S CA 1.037 59.148 58.200 -0.148 0.000 0.983 404 S CB -0.342 62.758 63.200 -0.168 0.000 0.803 404 S HN 0.379 nan 8.310 nan 0.000 0.480 405 L N 0.881 122.043 121.223 -0.102 0.000 2.005 405 L HA -0.145 4.229 4.340 0.058 0.000 0.207 405 L C 2.008 178.846 176.870 -0.053 0.000 1.072 405 L CA 1.593 56.406 54.840 -0.045 0.000 0.744 405 L CB -0.544 41.511 42.059 -0.008 0.000 0.895 405 L HN 0.397 nan 8.230 nan 0.000 0.433 406 C N -1.087 118.135 119.300 -0.129 0.000 2.448 406 C HA -0.114 4.381 4.460 0.058 0.000 0.280 406 C C 2.429 177.363 174.990 -0.093 0.000 1.398 406 C CA 0.428 59.336 59.018 -0.184 0.000 1.774 406 C CB -1.448 26.053 27.740 -0.398 0.000 1.888 406 C HN 0.657 nan 8.230 nan 0.000 0.519 407 H N 1.960 120.950 119.070 -0.134 0.000 2.272 407 H HA -0.240 4.351 4.556 0.058 0.000 0.289 407 H C 1.818 177.108 175.328 -0.063 0.000 1.100 407 H CA 2.595 58.586 56.048 -0.096 0.000 1.209 407 H CB -0.064 29.646 29.762 -0.086 0.000 1.348 407 H HN 0.407 nan 8.280 nan 0.000 0.481 408 A N -0.171 122.577 122.820 -0.121 0.000 2.589 408 A HA 0.290 4.645 4.320 0.058 0.000 0.283 408 A C 0.098 177.657 177.584 -0.042 0.000 1.187 408 A CA -0.333 51.614 52.037 -0.151 0.000 0.957 408 A CB -0.166 18.791 19.000 -0.071 0.000 1.175 408 A HN 0.334 nan 8.150 nan 0.000 0.532 409 L N 1.160 122.379 121.223 -0.008 0.000 2.543 409 L HA -0.008 4.367 4.340 0.058 0.000 0.285 409 L C 0.758 177.712 176.870 0.140 0.000 1.236 409 L CA 0.385 55.275 54.840 0.083 0.000 0.871 409 L CB -0.143 41.952 42.059 0.059 0.000 1.121 409 L HN 0.502 nan 8.230 nan 0.000 0.501 410 H N 6.727 125.897 119.070 0.167 0.000 3.157 410 H HA -0.004 4.587 4.556 0.058 0.000 0.299 410 H C -1.774 173.599 175.328 0.076 0.000 0.961 410 H CA -0.956 55.148 56.048 0.093 0.000 1.428 410 H CB 0.792 30.571 29.762 0.028 0.000 1.459 410 H HN 0.525 nan 8.280 nan 0.000 0.566 411 P HA -0.165 nan 4.420 nan 0.000 0.217 411 P C 0.879 178.283 177.300 0.173 0.000 1.148 411 P CA 1.403 64.540 63.100 0.061 0.000 0.834 411 P CB 0.314 31.985 31.700 -0.047 0.000 0.783 412 D N -2.710 117.828 120.400 0.229 0.000 2.384 412 D HA -0.138 4.537 4.640 0.058 0.000 0.222 412 D C 1.194 177.395 176.300 -0.165 0.000 0.976 412 D CA 0.992 54.882 54.000 -0.184 0.000 0.915 412 D CB -0.502 39.843 40.800 -0.758 0.000 0.896 412 D HN 0.317 nan 8.370 nan 0.000 0.523 413 Y N 0.246 120.600 120.300 0.091 0.000 2.503 413 Y HA 0.168 4.753 4.550 0.058 0.000 0.278 413 Y C 2.011 178.014 175.900 0.172 0.000 1.111 413 Y CA 0.396 58.561 58.100 0.109 0.000 1.270 413 Y CB 0.381 38.914 38.460 0.121 0.000 1.063 413 Y HN -0.097 nan 8.280 nan 0.000 0.548 414 K N -0.297 120.289 120.400 0.310 0.000 2.313 414 K HA 0.266 4.621 4.320 0.058 0.000 0.197 414 K C 0.063 176.790 176.600 0.213 0.000 1.061 414 K CA 0.488 56.926 56.287 0.251 0.000 0.980 414 K CB 1.172 33.771 32.500 0.165 0.000 0.888 414 K HN 0.050 nan 8.250 nan 0.000 0.502 415 I N 0.273 120.981 120.570 0.230 0.000 2.571 415 I HA 0.381 4.586 4.170 0.058 0.000 0.286 415 I C -1.991 174.359 176.117 0.388 0.000 1.134 415 I CA -0.858 60.592 61.300 0.250 0.000 1.052 415 I CB 1.218 39.333 38.000 0.192 0.000 1.237 415 I HN -0.051 nan 8.210 nan 0.000 0.435 416 F N 6.032 126.056 119.950 0.123 0.000 2.725 416 F HA 0.210 4.771 4.527 0.058 0.000 0.309 416 F C -0.362 175.497 175.800 0.099 0.000 1.132 416 F CA -0.455 57.607 58.000 0.102 0.000 0.957 416 F CB 1.141 40.194 39.000 0.088 0.000 1.286 416 F HN 0.612 nan 8.300 nan 0.000 0.440 417 D N 4.033 124.141 120.400 -0.487 0.000 2.740 417 D HA -0.279 4.396 4.640 0.058 0.000 0.231 417 D C 0.063 176.323 176.300 -0.067 0.000 1.194 417 D CA 1.830 55.659 54.000 -0.285 0.000 0.673 417 D CB -0.767 39.948 40.800 -0.142 0.000 0.995 417 D HN 0.713 nan 8.370 nan 0.000 0.411 418 N N -0.676 117.996 118.700 -0.047 0.000 2.741 418 N HA -0.221 4.554 4.740 0.058 0.000 0.250 418 N C -0.331 175.226 175.510 0.077 0.000 1.115 418 N CA 1.472 54.531 53.050 0.013 0.000 0.724 418 N CB -0.373 38.109 38.487 -0.008 0.000 1.090 418 N HN 0.605 nan 8.380 nan 0.000 0.558 419 E N -0.498 119.779 120.200 0.128 0.000 2.446 419 E HA 0.674 5.059 4.350 0.058 0.000 0.276 419 E C -0.584 176.132 176.600 0.193 0.000 0.969 419 E CA -0.672 55.841 56.400 0.189 0.000 0.800 419 E CB 2.834 32.707 29.700 0.288 0.000 1.341 419 E HN -0.082 nan 8.360 nan 0.000 0.460 420 V N 0.959 120.979 119.914 0.177 0.000 3.102 420 V HA 0.327 4.482 4.120 0.058 0.000 0.312 420 V C -0.311 175.861 176.094 0.130 0.000 1.135 420 V CA -0.943 61.448 62.300 0.152 0.000 1.022 420 V CB 1.885 33.773 31.823 0.110 0.000 1.056 420 V HN 0.760 nan 8.190 nan 0.000 0.436 421 K N 0.795 121.283 120.400 0.147 0.000 3.016 421 K HA -0.264 4.090 4.320 0.058 0.000 0.262 421 K C 0.891 177.529 176.600 0.065 0.000 1.043 421 K CA 0.898 57.259 56.287 0.123 0.000 0.761 421 K CB -1.355 31.159 32.500 0.022 0.000 1.230 421 K HN 0.764 nan 8.250 nan 0.000 0.485 422 N N 0.868 119.665 118.700 0.161 0.000 2.037 422 N HA -0.208 4.567 4.740 0.058 0.000 0.196 422 N C 1.561 177.150 175.510 0.133 0.000 1.034 422 N CA 1.761 54.920 53.050 0.182 0.000 0.861 422 N CB -0.144 38.515 38.487 0.287 0.000 1.039 422 N HN 0.359 nan 8.380 nan 0.000 0.427 423 I N 0.387 121.068 120.570 0.186 0.000 2.315 423 I HA -0.073 4.132 4.170 0.058 0.000 0.248 423 I C 1.860 177.964 176.117 -0.022 0.000 1.117 423 I CA 0.820 62.195 61.300 0.125 0.000 1.404 423 I CB -0.228 37.837 38.000 0.109 0.000 1.071 423 I HN 0.201 nan 8.210 nan 0.000 0.419 424 L N 0.070 121.181 121.223 -0.187 0.000 2.046 424 L HA -0.242 4.133 4.340 0.058 0.000 0.208 424 L C 2.684 179.443 176.870 -0.184 0.000 1.077 424 L CA 1.584 56.197 54.840 -0.378 0.000 0.747 424 L CB -0.386 41.240 42.059 -0.723 0.000 0.896 424 L HN 0.249 nan 8.230 nan 0.000 0.432 425 R N -0.331 120.013 120.500 -0.259 0.000 2.092 425 R HA -0.161 4.214 4.340 0.058 0.000 0.231 425 R C 1.998 178.119 176.300 -0.298 0.000 1.119 425 R CA 1.389 57.222 56.100 -0.444 0.000 0.970 425 R CB -0.212 29.552 30.300 -0.894 0.000 0.864 425 R HN 0.497 nan 8.270 nan 0.000 0.440 426 E N -0.197 119.942 120.200 -0.102 0.000 2.153 426 E HA -0.232 4.153 4.350 0.058 0.000 0.194 426 E C 1.538 178.167 176.600 0.048 0.000 0.988 426 E CA 1.071 57.499 56.400 0.047 0.000 0.811 426 E CB -0.132 29.645 29.700 0.129 0.000 0.746 426 E HN 0.347 nan 8.360 nan 0.000 0.466 427 Y N 1.426 121.676 120.300 -0.083 0.000 2.153 427 Y HA -0.138 4.447 4.550 0.058 0.000 0.289 427 Y C 2.329 178.188 175.900 -0.068 0.000 1.127 427 Y CA 1.339 59.396 58.100 -0.071 0.000 1.131 427 Y CB -0.598 37.803 38.460 -0.098 0.000 0.995 427 Y HN -0.031 nan 8.280 nan 0.000 0.505 428 A N 0.018 122.713 122.820 -0.209 0.000 1.908 428 A HA -0.248 4.107 4.320 0.058 0.000 0.218 428 A C 2.083 179.538 177.584 -0.216 0.000 1.181 428 A CA 2.103 53.982 52.037 -0.263 0.000 0.627 428 A CB -1.137 17.770 19.000 -0.154 0.000 0.818 428 A HN 0.578 nan 8.150 nan 0.000 0.445 429 D N 0.190 120.503 120.400 -0.144 0.000 2.104 429 D HA -0.159 4.516 4.640 0.058 0.000 0.194 429 D C 2.333 178.599 176.300 -0.055 0.000 0.994 429 D CA 2.050 56.023 54.000 -0.045 0.000 0.830 429 D CB -0.215 40.623 40.800 0.064 0.000 0.959 429 D HN 0.497 nan 8.370 nan 0.000 0.452 430 S N -0.500 115.146 115.700 -0.089 0.000 2.500 430 S HA -0.096 4.409 4.470 0.058 0.000 0.239 430 S C 2.157 176.679 174.600 -0.130 0.000 0.989 430 S CA 0.414 58.564 58.200 -0.083 0.000 0.951 430 S CB -0.550 62.609 63.200 -0.068 0.000 0.759 430 S HN 0.366 nan 8.310 nan 0.000 0.523 431 L N 0.179 121.282 121.223 -0.199 0.000 2.492 431 L HA 0.101 4.476 4.340 0.058 0.000 0.223 431 L C 0.565 177.377 176.870 -0.097 0.000 1.132 431 L CA 0.122 54.852 54.840 -0.182 0.000 0.850 431 L CB -0.605 41.306 42.059 -0.246 0.000 0.966 431 L HN 0.302 nan 8.230 nan 0.000 0.454 432 Q N 0.214 119.975 119.800 -0.065 0.000 2.431 432 Q HA -0.234 4.141 4.340 0.058 0.000 0.344 432 Q C 0.447 176.429 176.000 -0.030 0.000 1.384 432 Q CA 0.680 56.465 55.803 -0.031 0.000 0.984 432 Q CB -1.303 27.422 28.738 -0.022 0.000 1.204 432 Q HN 0.348 nan 8.270 nan 0.000 0.392 433 L N -1.373 119.830 121.223 -0.034 0.000 3.467 433 L HA 0.325 4.700 4.340 0.058 0.000 0.315 433 L C -0.175 176.688 176.870 -0.011 0.000 1.184 433 L CA 0.643 55.468 54.840 -0.025 0.000 1.124 433 L CB 0.834 42.871 42.059 -0.037 0.000 1.585 433 L HN 0.276 nan 8.230 nan 0.000 0.617 434 L N 0.991 122.209 121.223 -0.009 0.000 2.370 434 L HA 0.543 4.918 4.340 0.058 0.000 0.266 434 L C -2.200 174.689 176.870 0.032 0.000 1.002 434 L CA -1.696 53.150 54.840 0.009 0.000 0.818 434 L CB 1.925 43.982 42.059 -0.002 0.000 1.325 434 L HN -0.111 nan 8.230 nan 0.000 0.418 435 P HA 0.102 nan 4.420 nan 0.000 0.271 435 P C -0.050 177.318 177.300 0.114 0.000 1.216 435 P CA -0.442 62.703 63.100 0.075 0.000 0.771 435 P CB 1.104 32.848 31.700 0.074 0.000 0.864 436 K N 2.467 122.954 120.400 0.145 0.000 2.077 436 K HA -0.209 4.146 4.320 0.058 0.000 0.213 436 K C 1.365 178.134 176.600 0.282 0.000 1.051 436 K CA 2.337 58.772 56.287 0.247 0.000 0.929 436 K CB -0.942 31.680 32.500 0.203 0.000 0.715 436 K HN 0.655 nan 8.250 nan 0.000 0.451 437 D N 0.380 120.906 120.400 0.209 0.000 2.354 437 D HA -0.167 4.508 4.640 0.058 0.000 0.216 437 D C 1.561 177.982 176.300 0.201 0.000 0.970 437 D CA 0.852 54.987 54.000 0.224 0.000 0.905 437 D CB -0.117 40.825 40.800 0.237 0.000 0.903 437 D HN 0.159 nan 8.370 nan 0.000 0.508 438 I N 0.184 120.848 120.570 0.157 0.000 2.810 438 I HA -0.052 4.153 4.170 0.058 0.000 0.262 438 I C 2.417 178.527 176.117 -0.012 0.000 1.131 438 I CA 0.248 61.595 61.300 0.078 0.000 1.453 438 I CB -0.712 37.340 38.000 0.086 0.000 1.161 438 I HN -0.042 nan 8.210 nan 0.000 0.444 439 V N -0.449 119.447 119.914 -0.030 0.000 2.490 439 V HA -0.214 3.941 4.120 0.058 0.000 0.250 439 V C 1.362 177.150 176.094 -0.511 0.000 1.061 439 V CA 1.555 63.694 62.300 -0.268 0.000 1.064 439 V CB -0.702 30.944 31.823 -0.296 0.000 0.670 439 V HN 0.468 nan 8.190 nan 0.000 0.461 440 W N -0.518 120.784 121.300 0.004 0.000 2.966 440 W HA 0.396 5.090 4.660 0.058 0.000 0.406 440 W C 1.006 177.509 176.519 -0.026 0.000 1.027 440 W CA -0.860 56.485 57.345 0.000 0.000 1.930 440 W CB 0.090 29.559 29.460 0.015 0.000 1.144 440 W HN -0.086 nan 8.180 nan 0.000 0.626 441 R N 2.550 123.078 120.500 0.047 0.000 2.351 441 R HA 0.098 4.473 4.340 0.058 0.000 0.318 441 R C 0.524 176.775 176.300 -0.080 0.000 1.055 441 R CA -0.125 55.932 56.100 -0.071 0.000 0.968 441 R CB 0.330 30.485 30.300 -0.242 0.000 0.974 441 R HN -0.066 nan 8.270 nan 0.000 0.439 442 K N 3.400 123.770 120.400 -0.050 0.000 2.527 442 K HA -0.121 4.234 4.320 0.058 0.000 0.278 442 K C 0.035 176.586 176.600 -0.082 0.000 0.981 442 K CA 0.411 56.677 56.287 -0.036 0.000 1.009 442 K CB 0.422 32.915 32.500 -0.013 0.000 0.895 442 K HN 0.479 nan 8.250 nan 0.000 0.493 443 K N 3.155 123.520 120.400 -0.058 0.000 2.524 443 K HA -0.004 4.351 4.320 0.058 0.000 0.279 443 K C -0.764 175.787 176.600 -0.082 0.000 0.993 443 K CA 0.942 57.185 56.287 -0.072 0.000 1.030 443 K CB 0.195 32.666 32.500 -0.048 0.000 0.891 443 K HN 0.457 nan 8.250 nan 0.000 0.488 444 I N 3.940 124.452 120.570 -0.097 0.000 2.560 444 I HA 0.252 4.457 4.170 0.058 0.000 0.283 444 I C 0.340 176.399 176.117 -0.097 0.000 1.115 444 I CA -1.091 60.148 61.300 -0.102 0.000 1.066 444 I CB 1.986 39.919 38.000 -0.111 0.000 1.221 444 I HN 0.907 nan 8.210 nan 0.000 0.450 445 G N 4.232 112.962 108.800 -0.116 0.000 2.630 445 G HA2 0.147 4.142 3.960 0.058 0.000 0.236 445 G HA3 0.147 4.142 3.960 0.058 0.000 0.236 445 G C 0.995 175.880 174.900 -0.026 0.000 1.248 445 G CA -0.230 44.830 45.100 -0.066 0.000 0.844 445 G HN 0.795 nan 8.290 nan 0.000 0.588 446 I N 0.548 121.193 120.570 0.125 0.000 2.163 446 I HA -0.232 3.973 4.170 0.058 0.000 0.243 446 I C 2.575 178.787 176.117 0.159 0.000 1.085 446 I CA 1.878 63.253 61.300 0.125 0.000 1.347 446 I CB -0.123 37.948 38.000 0.119 0.000 1.044 446 I HN 0.737 nan 8.210 nan 0.000 0.408 447 H N 0.358 119.432 119.070 0.005 0.000 2.491 447 H HA -0.058 4.532 4.556 0.056 0.000 0.290 447 H C 1.635 176.988 175.328 0.042 0.000 1.050 447 H CA 1.323 57.397 56.048 0.043 0.000 1.309 447 H CB -0.830 28.982 29.762 0.084 0.000 1.392 447 H HN 0.532 nan 8.280 nan 0.000 0.554 448 E N 0.599 120.582 120.200 -0.360 0.000 2.075 448 E HA 0.051 4.436 4.350 0.058 0.000 0.190 448 E C 2.585 179.112 176.600 -0.121 0.000 0.969 448 E CA 0.506 56.747 56.400 -0.265 0.000 0.815 448 E CB -0.138 29.351 29.700 -0.352 0.000 0.776 448 E HN 0.551 nan 8.360 nan 0.000 0.457 449 G N 1.154 109.894 108.800 -0.101 0.000 2.470 449 G HA2 -0.240 3.755 3.960 0.058 0.000 0.220 449 G HA3 -0.240 3.755 3.960 0.058 0.000 0.220 449 G C 1.500 176.362 174.900 -0.064 0.000 1.121 449 G CA 1.215 46.275 45.100 -0.067 0.000 0.766 449 G HN 0.344 nan 8.290 nan 0.000 0.553 450 S N -1.618 114.056 115.700 -0.044 0.000 2.650 450 S HA 0.346 4.851 4.470 0.058 0.000 0.240 450 S C 1.118 175.709 174.600 -0.015 0.000 1.007 450 S CA 0.789 58.962 58.200 -0.045 0.000 0.984 450 S CB 0.286 63.474 63.200 -0.021 0.000 0.910 450 S HN 0.248 nan 8.310 nan 0.000 0.509 451 S N 0.210 115.903 115.700 -0.012 0.000 3.319 451 S HA -0.177 4.328 4.470 0.058 0.000 0.319 451 S C 1.138 175.767 174.600 0.048 0.000 1.236 451 S CA 0.717 58.922 58.200 0.007 0.000 0.964 451 S CB -2.223 60.975 63.200 -0.003 0.000 1.040 451 S HN 0.554 nan 8.310 nan 0.000 0.620 452 V N 2.426 122.386 119.914 0.076 0.000 2.332 452 V HA -0.322 3.833 4.120 0.058 0.000 0.248 452 V C 2.475 178.676 176.094 0.178 0.000 1.055 452 V CA 2.304 64.674 62.300 0.117 0.000 1.038 452 V CB -0.624 31.278 31.823 0.132 0.000 0.651 452 V HN 0.928 nan 8.190 nan 0.000 0.450 453 N N 0.657 119.479 118.700 0.203 0.000 2.272 453 N HA -0.255 4.520 4.740 0.058 0.000 0.185 453 N C 1.724 177.302 175.510 0.113 0.000 1.014 453 N CA 1.842 55.032 53.050 0.233 0.000 0.870 453 N CB -0.404 38.237 38.487 0.257 0.000 0.975 453 N HN 0.556 nan 8.380 nan 0.000 0.433 454 Q N 0.548 120.393 119.800 0.075 0.000 2.123 454 Q HA 0.288 4.663 4.340 0.058 0.000 0.196 454 Q C 2.077 178.103 176.000 0.043 0.000 0.958 454 Q CA 1.562 57.383 55.803 0.030 0.000 0.841 454 Q CB -0.481 28.266 28.738 0.015 0.000 0.915 454 Q HN 0.384 nan 8.270 nan 0.000 0.455 455 A N 0.149 123.014 122.820 0.074 0.000 1.877 455 A HA -0.171 4.184 4.320 0.058 0.000 0.216 455 A C 2.138 179.804 177.584 0.137 0.000 1.186 455 A CA 1.411 53.496 52.037 0.080 0.000 0.620 455 A CB -1.177 17.868 19.000 0.074 0.000 0.822 455 A HN 0.616 nan 8.150 nan 0.000 0.443 456 F N 0.568 120.503 119.950 -0.025 0.000 2.126 456 F HA -0.167 4.420 4.527 0.100 0.000 0.299 456 F C 2.593 178.331 175.800 -0.104 0.000 1.096 456 F CA 0.896 58.865 58.000 -0.053 0.000 1.255 456 F CB -0.045 38.952 39.000 -0.005 0.000 0.997 456 F HN 0.323 nan 8.300 nan 0.000 0.479 457 A N 0.666 123.442 122.820 -0.074 0.000 1.933 457 A HA -0.231 4.124 4.320 0.058 0.000 0.218 457 A C 1.815 179.317 177.584 -0.137 0.000 1.175 457 A CA 1.851 53.754 52.037 -0.223 0.000 0.628 457 A CB -0.884 18.006 19.000 -0.182 0.000 0.814 457 A HN 0.468 nan 8.150 nan 0.000 0.444 458 N N 0.426 119.092 118.700 -0.057 0.000 2.043 458 N HA -0.163 4.612 4.740 0.058 0.000 0.193 458 N C 1.892 177.371 175.510 -0.052 0.000 1.037 458 N CA 2.198 55.222 53.050 -0.044 0.000 0.851 458 N CB -0.937 37.541 38.487 -0.015 0.000 1.027 458 N HN 0.534 nan 8.380 nan 0.000 0.422 459 V N -0.934 118.960 119.914 -0.034 0.000 2.720 459 V HA -0.062 4.093 4.120 0.058 0.000 0.256 459 V C 1.805 177.828 176.094 -0.118 0.000 1.082 459 V CA 1.394 63.661 62.300 -0.055 0.000 1.101 459 V CB -0.740 31.062 31.823 -0.035 0.000 0.693 459 V HN 0.183 nan 8.190 nan 0.000 0.479 460 L N 0.732 121.857 121.223 -0.164 0.000 2.554 460 L HA 0.470 4.845 4.340 0.058 0.000 0.225 460 L C 1.913 178.696 176.870 -0.146 0.000 1.104 460 L CA 0.641 55.356 54.840 -0.208 0.000 0.866 460 L CB -0.425 41.435 42.059 -0.331 0.000 1.047 460 L HN 0.584 nan 8.230 nan 0.000 0.468 461 G N 0.595 109.324 108.800 -0.120 0.000 2.160 461 G HA2 -0.298 3.697 3.960 0.058 0.000 0.251 461 G HA3 -0.298 3.697 3.960 0.058 0.000 0.251 461 G C 0.294 175.133 174.900 -0.101 0.000 1.008 461 G CA 0.633 45.678 45.100 -0.091 0.000 0.724 461 G HN 0.375 nan 8.290 nan 0.000 0.514 462 S N -1.910 113.706 115.700 -0.140 0.000 2.713 462 S HA 0.832 5.337 4.470 0.058 0.000 0.296 462 S C 0.576 175.091 174.600 -0.142 0.000 1.114 462 S CA 0.686 58.798 58.200 -0.146 0.000 0.997 462 S CB 1.761 64.841 63.200 -0.200 0.000 1.249 462 S HN 0.822 nan 8.310 nan 0.000 0.534 463 T N 0.360 114.826 114.554 -0.148 0.000 2.928 463 T HA 0.411 4.796 4.350 0.058 0.000 0.284 463 T C 1.242 175.831 174.700 -0.185 0.000 1.008 463 T CA -0.548 61.475 62.100 -0.128 0.000 1.057 463 T CB 0.858 69.671 68.868 -0.091 0.000 1.018 463 T HN 0.349 nan 8.240 nan 0.000 0.493 464 V N 3.175 123.006 119.914 -0.139 0.000 2.594 464 V HA -0.079 4.076 4.120 0.058 0.000 0.253 464 V C 2.145 178.118 176.094 -0.202 0.000 1.069 464 V CA 2.288 64.497 62.300 -0.151 0.000 1.082 464 V CB -0.616 31.178 31.823 -0.049 0.000 0.680 464 V HN 0.935 nan 8.190 nan 0.000 0.469 465 D N 0.157 120.485 120.400 -0.119 0.000 2.289 465 D HA -0.098 4.577 4.640 0.058 0.000 0.207 465 D C 1.210 177.459 176.300 -0.086 0.000 0.966 465 D CA 0.259 54.246 54.000 -0.021 0.000 0.868 465 D CB -0.250 40.569 40.800 0.033 0.000 0.943 465 D HN 0.515 nan 8.370 nan 0.000 0.514 466 N N 0.056 118.634 118.700 -0.204 0.000 2.466 466 N HA -0.040 4.735 4.740 0.058 0.000 0.263 466 N C -0.247 175.089 175.510 -0.291 0.000 1.178 466 N CA -0.156 52.795 53.050 -0.166 0.000 0.983 466 N CB 0.102 38.504 38.487 -0.143 0.000 1.331 466 N HN 0.204 nan 8.380 nan 0.000 0.500 467 Y N 1.088 121.385 120.300 -0.005 0.000 2.500 467 Y HA -0.021 4.568 4.550 0.065 0.000 0.270 467 Y C 2.373 178.294 175.900 0.035 0.000 1.134 467 Y CA 0.176 58.285 58.100 0.015 0.000 1.293 467 Y CB 0.230 38.719 38.460 0.049 0.000 1.063 467 Y HN 0.599 nan 8.280 nan 0.000 0.534 468 Q N -0.344 119.531 119.800 0.126 0.000 2.230 468 Q HA -0.124 4.250 4.340 0.058 0.000 0.202 468 Q C 1.466 177.507 176.000 0.068 0.000 0.963 468 Q CA 1.800 57.661 55.803 0.098 0.000 0.866 468 Q CB 0.093 28.871 28.738 0.067 0.000 0.931 468 Q HN 0.294 nan 8.270 nan 0.000 0.452 469 T N 0.363 114.922 114.554 0.009 0.000 2.894 469 T HA 0.014 4.399 4.350 0.058 0.000 0.258 469 T C 1.404 176.100 174.700 -0.007 0.000 1.043 469 T CA 0.897 62.989 62.100 -0.013 0.000 1.141 469 T CB 0.062 68.882 68.868 -0.080 0.000 0.873 469 T HN 0.253 nan 8.240 nan 0.000 0.449 470 K N 1.160 121.499 120.400 -0.103 0.000 2.209 470 K HA 0.038 4.393 4.320 0.058 0.000 0.204 470 K C 2.540 179.294 176.600 0.257 0.000 1.048 470 K CA 0.948 57.155 56.287 -0.133 0.000 0.940 470 K CB -0.063 32.188 32.500 -0.417 0.000 0.729 470 K HN 0.103 nan 8.250 nan 0.000 0.451 471 S N 0.690 116.534 115.700 0.240 0.000 2.406 471 S HA -0.077 4.428 4.470 0.058 0.000 0.228 471 S C 1.839 176.617 174.600 0.296 0.000 1.020 471 S CA 0.824 59.198 58.200 0.291 0.000 0.965 471 S CB -0.029 63.316 63.200 0.242 0.000 0.798 471 S HN 0.262 nan 8.310 nan 0.000 0.488 472 R N 0.217 120.865 120.500 0.246 0.000 2.081 472 R HA -0.081 4.294 4.340 0.058 0.000 0.235 472 R C 2.001 178.466 176.300 0.276 0.000 1.131 472 R CA 1.381 57.630 56.100 0.249 0.000 0.960 472 R CB -0.395 30.009 30.300 0.174 0.000 0.856 472 R HN 0.418 nan 8.270 nan 0.000 0.436 473 F N 1.257 121.300 119.950 0.155 0.000 2.051 473 F HA -0.202 4.323 4.527 -0.003 0.000 0.296 473 F C 2.367 178.289 175.800 0.203 0.000 1.122 473 F CA 2.265 60.361 58.000 0.160 0.000 1.201 473 F CB -1.102 38.021 39.000 0.206 0.000 0.978 473 F HN 0.153 nan 8.300 nan 0.000 0.472 474 T N -1.789 112.863 114.554 0.164 0.000 2.737 474 T HA -0.360 4.025 4.350 0.058 0.000 0.269 474 T C 2.045 176.819 174.700 0.123 0.000 1.040 474 T CA 1.890 64.028 62.100 0.064 0.000 1.142 474 T CB -1.663 67.379 68.868 0.289 0.000 0.861 474 T HN 0.620 nan 8.240 nan 0.000 0.456 475 Y N 1.916 122.254 120.300 0.063 0.000 2.352 475 Y HA -0.037 4.531 4.550 0.029 0.000 0.292 475 Y C 2.749 178.641 175.900 -0.013 0.000 1.136 475 Y CA 0.302 58.438 58.100 0.060 0.000 1.227 475 Y CB 0.062 38.557 38.460 0.059 0.000 0.991 475 Y HN 0.008 nan 8.280 nan 0.000 0.545 476 R N 0.088 120.483 120.500 -0.175 0.000 2.070 476 R HA -0.160 4.215 4.340 0.058 0.000 0.233 476 R C 2.400 178.472 176.300 -0.381 0.000 1.137 476 R CA 1.845 57.757 56.100 -0.313 0.000 0.945 476 R CB -1.427 28.745 30.300 -0.214 0.000 0.845 476 R HN 0.477 nan 8.270 nan 0.000 0.430 477 V N -1.140 118.515 119.914 -0.432 0.000 2.427 477 V HA -0.231 3.924 4.120 0.058 0.000 0.248 477 V C 2.214 178.144 176.094 -0.273 0.000 1.051 477 V CA 1.619 63.625 62.300 -0.489 0.000 1.048 477 V CB -1.154 30.320 31.823 -0.580 0.000 0.666 477 V HN 0.249 nan 8.190 nan 0.000 0.456 478 Y N 1.670 121.856 120.300 -0.190 0.000 2.114 478 Y HA -0.288 4.299 4.550 0.062 0.000 0.282 478 Y C 2.708 178.501 175.900 -0.180 0.000 1.165 478 Y CA 2.623 60.720 58.100 -0.005 0.000 1.148 478 Y CB -0.360 38.204 38.460 0.172 0.000 0.972 478 Y HN 0.310 nan 8.280 nan 0.000 0.504 479 Q N -0.124 119.460 119.800 -0.360 0.000 2.050 479 Q HA -0.166 4.209 4.340 0.058 0.000 0.202 479 Q C 2.569 178.250 176.000 -0.530 0.000 0.980 479 Q CA 1.459 56.737 55.803 -0.875 0.000 0.840 479 Q CB -0.420 27.639 28.738 -1.132 0.000 0.898 479 Q HN 0.637 nan 8.270 nan 0.000 0.424 480 A N 0.555 123.133 122.820 -0.404 0.000 1.851 480 A HA -0.210 4.145 4.320 0.058 0.000 0.216 480 A C 1.887 179.378 177.584 -0.156 0.000 1.195 480 A CA 1.400 53.252 52.037 -0.309 0.000 0.622 480 A CB -1.124 17.629 19.000 -0.411 0.000 0.831 480 A HN 0.401 nan 8.150 nan 0.000 0.444 481 F N -0.882 118.990 119.950 -0.131 0.000 2.095 481 F HA -0.193 4.372 4.527 0.064 0.000 0.298 481 F C 2.074 177.841 175.800 -0.055 0.000 1.104 481 F CA 0.754 58.731 58.000 -0.039 0.000 1.232 481 F CB -0.218 38.812 39.000 0.050 0.000 0.987 481 F HN 0.139 nan 8.300 nan 0.000 0.475 482 L N -0.078 121.165 121.223 0.032 0.000 2.353 482 L HA -0.139 4.236 4.340 0.058 0.000 0.220 482 L C 1.877 178.775 176.870 0.047 0.000 1.133 482 L CA 1.574 56.397 54.840 -0.027 0.000 0.798 482 L CB -0.601 41.391 42.059 -0.112 0.000 0.922 482 L HN -0.012 nan 8.230 nan 0.000 0.445 483 R N -1.135 119.390 120.500 0.041 0.000 2.334 483 R HA 0.229 4.604 4.340 0.058 0.000 0.216 483 R C 1.379 177.699 176.300 0.034 0.000 0.905 483 R CA 0.585 56.715 56.100 0.050 0.000 1.064 483 R CB 0.099 30.418 30.300 0.032 0.000 1.046 483 R HN 0.356 nan 8.270 nan 0.000 0.508 484 G N 1.556 110.397 108.800 0.069 0.000 2.196 484 G HA2 -0.338 3.657 3.960 0.058 0.000 0.268 484 G HA3 -0.338 3.657 3.960 0.058 0.000 0.268 484 G C 1.063 175.987 174.900 0.040 0.000 0.975 484 G CA 0.370 45.514 45.100 0.072 0.000 0.648 484 G HN 0.222 nan 8.290 nan 0.000 0.538 485 R N -0.729 119.778 120.500 0.010 0.000 2.241 485 R HA 0.180 4.555 4.340 0.058 0.000 0.224 485 R C 1.213 177.494 176.300 -0.031 0.000 1.101 485 R CA 0.820 56.903 56.100 -0.029 0.000 0.995 485 R CB -0.283 29.976 30.300 -0.069 0.000 0.870 485 R HN 0.552 nan 8.270 nan 0.000 0.463 486 L N -1.260 119.977 121.223 0.023 0.000 2.309 486 L HA 0.334 4.709 4.340 0.058 0.000 0.261 486 L C -0.285 176.715 176.870 0.216 0.000 1.021 486 L CA -0.691 54.179 54.840 0.050 0.000 0.823 486 L CB 2.260 44.198 42.059 -0.202 0.000 1.366 486 L HN -0.228 nan 8.230 nan 0.000 0.423 487 S N 0.322 116.113 115.700 0.151 0.000 2.502 487 S HA 0.301 4.806 4.470 0.058 0.000 0.304 487 S C 0.528 175.065 174.600 -0.106 0.000 1.097 487 S CA -0.551 57.630 58.200 -0.032 0.000 1.045 487 S CB 1.295 64.449 63.200 -0.078 0.000 1.019 487 S HN 0.531 nan 8.310 nan 0.000 0.481 488 I N 5.244 125.444 120.570 -0.617 0.000 2.530 488 I HA -0.100 4.105 4.170 0.058 0.000 0.257 488 I C 2.136 178.093 176.117 -0.267 0.000 1.179 488 I CA 2.478 63.351 61.300 -0.711 0.000 1.440 488 I CB -0.321 36.827 38.000 -1.420 0.000 1.087 488 I HN 0.900 nan 8.210 nan 0.000 0.440 489 T N -3.718 110.716 114.554 -0.201 0.000 3.051 489 T HA 0.125 4.510 4.350 0.058 0.000 0.255 489 T C 0.423 175.099 174.700 -0.040 0.000 1.085 489 T CA 0.285 62.334 62.100 -0.086 0.000 1.109 489 T CB -0.378 68.444 68.868 -0.077 0.000 0.921 489 T HN 0.266 nan 8.240 nan 0.000 0.488 490 D N 2.309 122.685 120.400 -0.040 0.000 2.551 490 D HA 0.376 5.051 4.640 0.058 0.000 0.294 490 D C -0.312 175.992 176.300 0.007 0.000 1.201 490 D CA -0.467 53.525 54.000 -0.014 0.000 0.941 490 D CB 1.136 41.921 40.800 -0.024 0.000 0.995 490 D HN 0.346 nan 8.370 nan 0.000 0.502 491 V N -0.041 119.887 119.914 0.023 0.000 2.180 491 V HA 0.367 4.522 4.120 0.058 0.000 0.265 491 V C 0.796 176.903 176.094 0.022 0.000 1.214 491 V CA -0.926 61.392 62.300 0.031 0.000 1.130 491 V CB -0.417 31.449 31.823 0.072 0.000 1.266 491 V HN 0.360 nan 8.190 nan 0.000 0.473 492 T N 1.356 115.915 114.554 0.008 0.000 2.855 492 T HA 0.193 4.578 4.350 0.058 0.000 0.322 492 T C -0.684 174.023 174.700 0.013 0.000 1.088 492 T CA -0.164 61.941 62.100 0.008 0.000 1.104 492 T CB 0.839 69.707 68.868 -0.000 0.000 0.996 492 T HN 0.477 nan 8.240 nan 0.000 0.549 493 P HA -0.040 nan 4.420 nan 0.000 0.221 493 P C 1.538 178.847 177.300 0.014 0.000 1.150 493 P CA 0.681 63.792 63.100 0.018 0.000 0.800 493 P CB -0.050 31.659 31.700 0.016 0.000 0.787 494 S N 1.728 117.432 115.700 0.006 0.000 2.363 494 S HA -0.223 4.282 4.470 0.058 0.000 0.218 494 S C 2.177 176.778 174.600 0.000 0.000 1.035 494 S CA 1.818 60.019 58.200 0.001 0.000 1.043 494 S CB -1.309 61.889 63.200 -0.004 0.000 0.986 494 S HN 0.429 nan 8.310 nan 0.000 0.423 495 Q N 1.122 120.917 119.800 -0.009 0.000 2.297 495 Q HA -0.086 4.289 4.340 0.058 0.000 0.208 495 Q C 2.078 178.077 176.000 -0.002 0.000 0.981 495 Q CA 1.115 56.905 55.803 -0.022 0.000 0.876 495 Q CB -0.692 28.018 28.738 -0.047 0.000 0.921 495 Q HN 0.458 nan 8.270 nan 0.000 0.446 496 L N 0.563 121.801 121.223 0.024 0.000 1.976 496 L HA -0.165 4.210 4.340 0.058 0.000 0.209 496 L C 2.553 179.479 176.870 0.093 0.000 1.071 496 L CA 1.273 56.160 54.840 0.078 0.000 0.746 496 L CB -0.407 41.695 42.059 0.073 0.000 0.890 496 L HN 0.123 nan 8.230 nan 0.000 0.432 497 K N 0.033 120.462 120.400 0.048 0.000 2.103 497 K HA -0.160 4.195 4.320 0.058 0.000 0.207 497 K C 1.547 178.171 176.600 0.039 0.000 1.048 497 K CA 1.207 57.515 56.287 0.035 0.000 0.930 497 K CB -0.611 31.898 32.500 0.015 0.000 0.716 497 K HN 0.392 nan 8.250 nan 0.000 0.444 498 D N 0.579 120.996 120.400 0.028 0.000 2.350 498 D HA -0.081 4.594 4.640 0.058 0.000 0.216 498 D C 1.746 178.064 176.300 0.030 0.000 0.968 498 D CA 0.594 54.603 54.000 0.016 0.000 0.894 498 D CB 0.151 40.947 40.800 -0.006 0.000 0.909 498 D HN 0.200 nan 8.370 nan 0.000 0.520 499 L N 0.215 121.485 121.223 0.078 0.000 2.408 499 L HA 0.032 4.407 4.340 0.058 0.000 0.215 499 L C 2.145 179.166 176.870 0.251 0.000 1.081 499 L CA -0.041 54.876 54.840 0.128 0.000 0.840 499 L CB 0.197 42.341 42.059 0.142 0.000 1.002 499 L HN -0.070 nan 8.230 nan 0.000 0.468 500 I N 0.084 120.773 120.570 0.198 0.000 2.335 500 I HA -0.164 4.041 4.170 0.058 0.000 0.251 500 I C 1.030 177.200 176.117 0.088 0.000 1.129 500 I CA 1.337 62.707 61.300 0.117 0.000 1.402 500 I CB -0.777 37.225 38.000 0.004 0.000 1.069 500 I HN 0.220 nan 8.210 nan 0.000 0.424 501 K N 0.000 120.440 120.400 0.066 0.000 2.780 501 K HA 0.000 4.355 4.320 0.058 0.000 0.191 501 K CA 0.000 56.312 56.287 0.042 0.000 0.838 501 K CB 0.000 32.514 32.500 0.023 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543