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 2x5a_1_G DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 I N 2.669 123.226 120.570 -0.021 0.000 2.339 3 I HA 0.444 4.614 4.170 0.000 0.000 0.290 3 I C 0.195 176.274 176.117 -0.064 0.000 0.994 3 I CA -0.882 60.397 61.300 -0.034 0.000 1.191 3 I CB 1.578 39.542 38.000 -0.060 0.000 1.343 3 I HN 0.392 nan 8.210 nan 0.000 0.458 4 K N 5.779 126.149 120.400 -0.050 0.000 2.263 4 K HA 0.382 4.702 4.320 0.000 0.000 0.272 4 K C -0.959 175.439 176.600 -0.336 0.000 1.033 4 K CA -0.549 55.636 56.287 -0.170 0.000 0.884 4 K CB 1.276 33.744 32.500 -0.054 0.000 1.107 4 K HN 0.534 nan 8.250 nan 0.000 0.460 5 N N 2.356 120.750 118.700 -0.509 0.000 2.438 5 N HA 0.307 5.047 4.740 0.000 0.000 0.282 5 N C -0.044 175.120 175.510 -0.577 0.000 1.037 5 N CA -0.308 52.414 53.050 -0.547 0.000 0.942 5 N CB 0.748 38.546 38.487 -1.148 0.000 1.136 5 N HN 0.366 nan 8.380 nan 0.000 0.481 6 F N -0.519 119.550 119.950 0.197 0.000 2.522 6 F HA 0.151 4.678 4.527 0.000 0.000 0.275 6 F C 1.384 177.240 175.800 0.093 0.000 0.890 6 F CA -0.075 58.014 58.000 0.148 0.000 1.157 6 F CB -0.005 39.037 39.000 0.070 0.000 1.117 6 F HN 0.248 nan 8.300 nan 0.000 0.787 7 T N 2.598 117.190 114.554 0.064 0.000 4.320 7 T HA 0.247 4.597 4.350 0.000 0.000 0.221 7 T C -0.942 173.334 174.700 -0.708 0.000 0.896 7 T CA 0.532 62.472 62.100 -0.267 0.000 0.928 7 T CB -1.626 67.058 68.868 -0.307 0.000 1.369 7 T HN -0.115 nan 8.240 nan 0.000 0.836 8 F N 0.623 120.558 119.950 -0.025 0.000 2.613 8 F HA 0.516 5.043 4.527 0.000 0.000 0.310 8 F C -0.114 175.797 175.800 0.185 0.000 1.085 8 F CA -2.436 55.544 58.000 -0.033 0.000 0.945 8 F CB 1.287 40.041 39.000 -0.410 0.000 1.298 8 F HN 0.273 nan 8.300 nan 0.000 0.455 9 F N 0.665 120.785 119.950 0.284 0.000 2.471 9 F HA 0.573 5.100 4.527 0.000 0.000 0.353 9 F C -0.082 175.934 175.800 0.359 0.000 1.113 9 F CA -0.201 57.951 58.000 0.253 0.000 1.262 9 F CB 0.726 39.818 39.000 0.152 0.000 1.146 9 F HN 0.274 nan 8.300 nan 0.000 0.578 10 S N 6.976 122.730 115.700 0.090 0.000 2.434 10 S HA 0.249 4.719 4.470 0.000 0.000 0.318 10 S C -1.766 172.705 174.600 -0.215 0.000 1.062 10 S CA -0.867 57.245 58.200 -0.148 0.000 1.116 10 S CB 1.085 64.258 63.200 -0.045 0.000 0.977 10 S HN 0.577 nan 8.310 nan 0.000 0.480 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.513 177.805 177.300 -0.014 0.000 1.150 11 P CA 1.134 64.127 63.100 -0.177 0.000 0.843 11 P CB 0.147 31.701 31.700 -0.243 0.000 0.787 12 N N -1.831 116.816 118.700 -0.088 0.000 2.275 12 N HA 0.097 4.837 4.740 0.000 0.000 0.236 12 N C -0.190 175.294 175.510 -0.044 0.000 1.154 12 N CA 0.097 53.117 53.050 -0.051 0.000 0.866 12 N CB 0.191 38.633 38.487 -0.074 0.000 1.093 12 N HN -0.110 nan 8.380 nan 0.000 0.515 13 S N -0.701 114.984 115.700 -0.025 0.000 3.358 13 S HA -0.183 4.287 4.470 0.000 0.000 0.309 13 S C 1.366 175.945 174.600 -0.035 0.000 1.247 13 S CA 1.725 59.924 58.200 -0.001 0.000 0.961 13 S CB -1.696 61.518 63.200 0.024 0.000 1.074 13 S HN 0.733 nan 8.310 nan 0.000 0.625 14 T N -3.520 110.976 114.554 -0.098 0.000 2.992 14 T HA 0.299 4.649 4.350 0.000 0.000 0.255 14 T C 1.098 175.673 174.700 -0.208 0.000 0.938 14 T CA 0.406 62.438 62.100 -0.114 0.000 0.895 14 T CB 0.131 68.940 68.868 -0.099 0.000 1.221 14 T HN 0.175 nan 8.240 nan 0.000 0.512 15 E N 1.757 121.730 120.200 -0.377 0.000 2.033 15 E HA 0.024 4.374 4.350 0.000 0.000 0.199 15 E C -0.335 175.754 176.600 -0.851 0.000 1.011 15 E CA 1.411 57.348 56.400 -0.771 0.000 0.815 15 E CB -0.266 28.697 29.700 -1.228 0.000 0.755 15 E HN 0.656 nan 8.360 nan 0.000 0.451 16 F N 0.924 120.828 119.950 -0.078 0.000 2.449 16 F HA 0.319 4.846 4.527 0.000 0.000 0.329 16 F C -2.193 173.612 175.800 0.008 0.000 1.245 16 F CA -2.907 55.044 58.000 -0.081 0.000 1.193 16 F CB 0.473 39.435 39.000 -0.064 0.000 1.425 16 F HN -0.153 nan 8.300 nan 0.000 0.544 17 P HA 0.151 nan 4.420 nan 0.000 0.276 17 P C -0.477 177.004 177.300 0.301 0.000 1.230 17 P CA -0.162 63.038 63.100 0.168 0.000 0.776 17 P CB 2.372 34.135 31.700 0.104 0.000 0.888 18 V N 2.996 123.076 119.914 0.277 0.000 2.350 18 V HA 0.655 4.775 4.120 0.000 0.000 0.276 18 V C 0.299 176.475 176.094 0.137 0.000 1.028 18 V CA -0.174 62.306 62.300 0.300 0.000 0.860 18 V CB 0.461 32.431 31.823 0.245 0.000 0.990 18 V HN 0.705 nan 8.190 nan 0.000 0.453 19 G N 4.348 113.204 108.800 0.093 0.000 2.537 19 G HA2 0.365 4.325 3.960 0.000 0.000 0.273 19 G HA3 0.365 4.325 3.960 0.000 0.000 0.273 19 G C 0.982 175.857 174.900 -0.041 0.000 1.189 19 G CA 0.107 45.225 45.100 0.030 0.000 0.881 19 G HN 1.390 nan 8.290 nan 0.000 0.535 20 S N 0.516 116.211 115.700 -0.008 0.000 2.399 20 S HA -0.189 4.281 4.470 0.000 0.000 0.231 20 S C 1.966 176.543 174.600 -0.040 0.000 1.022 20 S CA 1.434 59.631 58.200 -0.006 0.000 0.983 20 S CB -0.343 62.880 63.200 0.038 0.000 0.803 20 S HN 0.748 nan 8.310 nan 0.000 0.480 21 N N 2.846 121.519 118.700 -0.046 0.000 2.270 21 N HA -0.107 4.633 4.740 0.000 0.000 0.181 21 N C 1.066 176.490 175.510 -0.144 0.000 1.016 21 N CA 1.519 54.539 53.050 -0.051 0.000 0.870 21 N CB -1.131 37.345 38.487 -0.018 0.000 0.979 21 N HN 0.633 nan 8.380 nan 0.000 0.431 22 N N 0.769 119.311 118.700 -0.263 0.000 2.142 22 N HA -0.085 4.655 4.740 0.000 0.000 0.186 22 N C 0.909 176.153 175.510 -0.443 0.000 1.023 22 N CA 1.254 54.008 53.050 -0.492 0.000 0.852 22 N CB -0.072 37.820 38.487 -0.991 0.000 0.998 22 N HN 0.149 nan 8.380 nan 0.000 0.424 23 D N 0.027 120.187 120.400 -0.400 0.000 2.144 23 D HA -0.029 4.611 4.640 0.000 0.000 0.200 23 D C 2.119 178.009 176.300 -0.684 0.000 0.978 23 D CA 0.815 54.444 54.000 -0.618 0.000 0.833 23 D CB -0.655 39.840 40.800 -0.509 0.000 0.961 23 D HN 0.318 nan 8.370 nan 0.000 0.470 24 G N 0.994 109.629 108.800 -0.274 0.000 2.459 24 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 24 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 24 G C 1.627 176.472 174.900 -0.092 0.000 1.183 24 G CA 0.838 45.895 45.100 -0.071 0.000 0.776 24 G HN 0.268 nan 8.290 nan 0.000 0.552 25 K N -0.318 120.006 120.400 -0.126 0.000 2.057 25 K HA -0.014 4.306 4.320 0.000 0.000 0.207 25 K C 2.418 178.943 176.600 -0.125 0.000 1.049 25 K CA 1.098 57.324 56.287 -0.102 0.000 0.931 25 K CB -0.330 32.118 32.500 -0.086 0.000 0.714 25 K HN 0.296 nan 8.250 nan 0.000 0.440 26 L N 0.471 121.564 121.223 -0.218 0.000 1.989 26 L HA -0.226 4.114 4.340 0.000 0.000 0.211 26 L C 2.047 178.880 176.870 -0.062 0.000 1.071 26 L CA 1.813 56.539 54.840 -0.191 0.000 0.749 26 L CB -0.648 41.217 42.059 -0.322 0.000 0.890 26 L HN 0.108 nan 8.230 nan 0.000 0.431 27 Y N -0.446 119.826 120.300 -0.047 0.000 2.181 27 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 27 Y C 2.599 178.467 175.900 -0.052 0.000 1.146 27 Y CA 1.489 59.565 58.100 -0.041 0.000 1.164 27 Y CB -1.044 37.402 38.460 -0.024 0.000 0.982 27 Y HN 0.224 nan 8.280 nan 0.000 0.515 28 M N -1.090 118.551 119.600 0.070 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.160 178.442 176.300 -0.029 0.000 1.066 28 M CA 1.848 57.130 55.300 -0.030 0.000 1.107 28 M CB -0.451 32.066 32.600 -0.139 0.000 1.356 28 M HN 0.262 nan 8.290 nan 0.000 0.406 29 M N -0.270 119.318 119.600 -0.020 0.000 2.175 29 M HA -0.153 4.327 4.480 0.000 0.000 0.264 29 M C 2.042 178.344 176.300 0.003 0.000 1.063 29 M CA 1.369 56.660 55.300 -0.015 0.000 1.119 29 M CB -0.344 32.245 32.600 -0.018 0.000 1.377 29 M HN 0.261 nan 8.290 nan 0.000 0.415 30 L N -1.110 120.130 121.223 0.028 0.000 2.046 30 L HA -0.182 4.158 4.340 0.000 0.000 0.208 30 L C 2.546 179.425 176.870 0.015 0.000 1.077 30 L CA 1.338 56.197 54.840 0.032 0.000 0.747 30 L CB -0.785 41.315 42.059 0.069 0.000 0.896 30 L HN 0.293 nan 8.230 nan 0.000 0.432 31 T N -1.120 113.442 114.554 0.013 0.000 3.067 31 T HA 0.128 4.478 4.350 0.000 0.000 0.257 31 T C 1.050 175.741 174.700 -0.014 0.000 1.105 31 T CA 0.726 62.823 62.100 -0.005 0.000 1.104 31 T CB -0.127 68.734 68.868 -0.011 0.000 0.925 31 T HN 0.598 nan 8.240 nan 0.000 0.498 32 G N 2.729 111.519 108.800 -0.016 0.000 2.326 32 G HA2 -0.208 3.752 3.960 0.000 0.000 0.286 32 G HA3 -0.208 3.752 3.960 0.000 0.000 0.286 32 G C -0.122 174.758 174.900 -0.033 0.000 1.096 32 G CA 0.476 45.562 45.100 -0.023 0.000 1.003 32 G HN 0.770 nan 8.290 nan 0.000 0.503 33 M N -0.823 118.746 119.600 -0.052 0.000 2.528 33 M HA 0.824 5.304 4.480 0.000 0.000 0.321 33 M C -0.225 176.001 176.300 -0.123 0.000 1.153 33 M CA -0.907 54.352 55.300 -0.069 0.000 0.951 33 M CB 1.954 34.515 32.600 -0.064 0.000 1.705 33 M HN 0.143 nan 8.290 nan 0.000 0.451 34 D N 1.071 121.405 120.400 -0.109 0.000 2.588 34 D HA 0.238 4.878 4.640 0.000 0.000 0.268 34 D C -0.050 176.138 176.300 -0.186 0.000 1.176 34 D CA -0.320 53.589 54.000 -0.151 0.000 1.080 34 D CB 0.160 40.946 40.800 -0.024 0.000 1.186 34 D HN 0.690 nan 8.370 nan 0.000 0.619 35 Y N -1.112 119.208 120.300 0.034 0.000 2.529 35 Y HA 0.200 4.750 4.550 0.000 0.000 0.290 35 Y C 1.624 177.551 175.900 0.046 0.000 1.177 35 Y CA 0.225 58.350 58.100 0.042 0.000 1.305 35 Y CB 0.063 38.545 38.460 0.038 0.000 1.047 35 Y HN 0.082 nan 8.280 nan 0.000 0.522 36 R N -1.077 119.507 120.500 0.140 0.000 2.427 36 R HA 0.176 4.516 4.340 0.000 0.000 0.262 36 R C 0.436 176.779 176.300 0.072 0.000 0.943 36 R CA 0.201 56.363 56.100 0.104 0.000 1.081 36 R CB 0.583 30.934 30.300 0.084 0.000 1.166 36 R HN 0.016 nan 8.270 nan 0.000 0.534 37 T N 0.064 114.651 114.554 0.056 0.000 2.804 37 T HA 0.592 4.942 4.350 0.000 0.000 0.290 37 T C -1.451 173.269 174.700 0.033 0.000 1.099 37 T CA -0.709 61.413 62.100 0.037 0.000 1.011 37 T CB 1.374 70.250 68.868 0.014 0.000 1.291 37 T HN 0.082 nan 8.240 nan 0.000 0.523 38 I N -0.650 119.929 120.570 0.015 0.000 3.279 38 I HA 0.753 4.923 4.170 0.000 0.000 0.315 38 I C -1.542 174.547 176.117 -0.047 0.000 1.187 38 I CA -1.300 59.990 61.300 -0.015 0.000 0.953 38 I CB 1.909 39.899 38.000 -0.017 0.000 1.279 38 I HN 0.520 nan 8.210 nan 0.000 0.465 39 R N 2.557 123.004 120.500 -0.089 0.000 2.480 39 R HA 0.614 4.954 4.340 0.000 0.000 0.306 39 R C -0.763 175.433 176.300 -0.173 0.000 0.958 39 R CA -0.636 55.403 56.100 -0.103 0.000 0.861 39 R CB 1.935 32.188 30.300 -0.079 0.000 1.171 39 R HN 0.722 nan 8.270 nan 0.000 0.445 40 R N 2.316 122.711 120.500 -0.176 0.000 2.604 40 R HA 0.413 4.753 4.340 0.000 0.000 0.281 40 R C -1.510 174.630 176.300 -0.267 0.000 1.020 40 R CA -0.706 55.248 56.100 -0.243 0.000 0.899 40 R CB 1.913 32.100 30.300 -0.188 0.000 1.205 40 R HN 0.483 nan 8.270 nan 0.000 0.450 41 K N 2.324 122.497 120.400 -0.378 0.000 2.565 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -1.702 174.513 176.600 -0.642 0.000 0.958 41 K CA -0.477 55.453 56.287 -0.596 0.000 0.806 41 K CB 1.336 33.248 32.500 -0.979 0.000 1.194 41 K HN 0.398 nan 8.250 nan 0.000 0.434 42 D N 4.598 124.746 120.400 -0.420 0.000 2.393 42 D HA 0.107 4.747 4.640 0.000 0.000 0.232 42 D C 0.262 176.409 176.300 -0.255 0.000 1.192 42 D CA -0.101 53.766 54.000 -0.222 0.000 0.882 42 D CB 0.228 40.994 40.800 -0.056 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.839 123.149 121.300 0.017 0.000 2.402 43 W HA -0.111 4.549 4.660 0.000 0.000 0.286 43 W C 1.081 177.610 176.519 0.017 0.000 1.221 43 W CA 0.159 57.513 57.345 0.013 0.000 1.257 43 W CB 0.076 29.543 29.460 0.013 0.000 1.120 43 W HN 0.222 nan 8.180 nan 0.000 0.551 44 S N -1.273 114.549 115.700 0.204 0.000 2.570 44 S HA 0.560 5.030 4.470 0.000 0.000 0.286 44 S C -0.369 174.278 174.600 0.079 0.000 1.099 44 S CA -1.048 57.226 58.200 0.123 0.000 0.913 44 S CB 1.772 65.043 63.200 0.118 0.000 1.085 44 S HN -0.126 nan 8.310 nan 0.000 0.480 45 S N 3.336 119.063 115.700 0.046 0.000 2.537 45 S HA 0.313 4.783 4.470 0.000 0.000 0.286 45 S C -2.268 172.338 174.600 0.010 0.000 1.299 45 S CA -0.406 57.807 58.200 0.022 0.000 1.067 45 S CB -0.250 62.954 63.200 0.006 0.000 0.864 45 S HN 0.592 nan 8.310 nan 0.000 0.494 46 P HA 0.205 nan 4.420 nan 0.000 0.269 46 P C -0.951 176.283 177.300 -0.110 0.000 1.215 46 P CA -0.168 62.867 63.100 -0.108 0.000 0.780 46 P CB 0.376 31.915 31.700 -0.268 0.000 0.898 47 L N 3.003 124.155 121.223 -0.118 0.000 2.322 47 L HA 0.408 4.748 4.340 0.000 0.000 0.281 47 L C 0.201 177.010 176.870 -0.100 0.000 1.014 47 L CA -0.711 54.080 54.840 -0.082 0.000 0.815 47 L CB 1.153 43.185 42.059 -0.045 0.000 1.247 47 L HN 0.259 nan 8.230 nan 0.000 0.421 48 N N 1.989 120.640 118.700 -0.081 0.000 2.426 48 N HA 0.405 5.145 4.740 0.000 0.000 0.275 48 N C -0.561 174.920 175.510 -0.049 0.000 1.019 48 N CA -0.326 52.680 53.050 -0.075 0.000 0.941 48 N CB 1.857 40.302 38.487 -0.070 0.000 1.123 48 N HN 0.573 nan 8.380 nan 0.000 0.486 49 T N -1.008 113.520 114.554 -0.042 0.000 2.965 49 T HA 0.701 5.051 4.350 0.000 0.000 0.306 49 T C 0.492 175.178 174.700 -0.023 0.000 0.991 49 T CA -0.343 61.741 62.100 -0.027 0.000 1.001 49 T CB 1.534 70.390 68.868 -0.021 0.000 0.984 49 T HN 0.681 nan 8.240 nan 0.000 0.446 50 A N 3.515 126.323 122.820 -0.020 0.000 5.483 50 A HA -0.184 4.136 4.320 0.000 0.000 0.309 50 A C 0.554 178.126 177.584 -0.020 0.000 1.898 50 A CA 1.004 53.031 52.037 -0.016 0.000 0.716 50 A CB -1.627 17.367 19.000 -0.011 0.000 1.309 50 A HN 1.122 nan 8.150 nan 0.000 0.380 51 L N 1.696 122.910 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 0.000 0.000 0.235 51 L C -0.004 176.858 176.870 -0.013 0.000 1.344 51 L CA -0.077 54.754 54.840 -0.015 0.000 1.245 51 L CB -0.957 41.097 42.059 -0.009 0.000 1.556 51 L HN 0.491 nan 8.230 nan 0.000 0.423 52 N N 0.231 118.918 118.700 -0.023 0.000 2.405 52 N HA 0.356 5.096 4.740 0.000 0.000 0.274 52 N C -1.567 173.909 175.510 -0.056 0.000 1.170 52 N CA -0.404 52.632 53.050 -0.024 0.000 0.848 52 N CB 3.505 41.984 38.487 -0.013 0.000 1.629 52 N HN -0.124 nan 8.380 nan 0.000 0.481 53 V N 1.353 121.221 119.914 -0.078 0.000 2.444 53 V HA 0.307 4.427 4.120 0.000 0.000 0.294 53 V C -0.675 175.290 176.094 -0.215 0.000 1.022 53 V CA -0.436 61.748 62.300 -0.192 0.000 0.850 53 V CB 1.604 33.253 31.823 -0.289 0.000 0.992 53 V HN 0.679 nan 8.190 nan 0.000 0.426 54 Q N 5.615 125.285 119.800 -0.216 0.000 2.368 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.256 54 Q C -1.730 174.155 176.000 -0.191 0.000 0.980 54 Q CA -0.631 55.101 55.803 -0.118 0.000 0.887 54 Q CB 1.033 29.747 28.738 -0.039 0.000 1.221 54 Q HN 0.794 nan 8.270 nan 0.000 0.458 55 Y N 3.042 123.386 120.300 0.073 0.000 2.539 55 Y HA 0.024 4.574 4.550 0.000 0.000 0.352 55 Y C 1.712 177.653 175.900 0.068 0.000 1.004 55 Y CA 0.175 58.323 58.100 0.080 0.000 1.278 55 Y CB 0.941 39.468 38.460 0.111 0.000 1.136 55 Y HN 0.755 nan 8.280 nan 0.000 0.528 56 T N -1.369 113.274 114.554 0.148 0.000 2.770 56 T HA -0.094 4.256 4.350 0.000 0.000 0.263 56 T C 0.638 175.422 174.700 0.141 0.000 1.039 56 T CA 1.189 63.357 62.100 0.115 0.000 1.142 56 T CB -0.012 68.901 68.868 0.075 0.000 0.868 56 T HN 0.421 nan 8.240 nan 0.000 0.435 57 N N 0.860 119.666 118.700 0.177 0.000 2.827 57 N HA 0.256 4.996 4.740 0.000 0.000 0.240 57 N C -2.036 173.634 175.510 0.268 0.000 1.352 57 N CA -0.237 52.943 53.050 0.217 0.000 0.760 57 N CB 1.274 39.892 38.487 0.220 0.000 1.426 57 N HN 0.216 nan 8.380 nan 0.000 0.561 58 T N 1.030 115.695 114.554 0.185 0.000 2.824 58 T HA 0.506 4.856 4.350 0.000 0.000 0.282 58 T C -0.467 174.202 174.700 -0.052 0.000 0.993 58 T CA -0.330 61.796 62.100 0.044 0.000 0.967 58 T CB 1.177 70.053 68.868 0.014 0.000 0.960 58 T HN 0.200 nan 8.240 nan 0.000 0.441 59 S N 2.759 118.408 115.700 -0.085 0.000 2.489 59 S HA 0.707 5.177 4.470 0.000 0.000 0.291 59 S C -0.379 173.924 174.600 -0.497 0.000 1.151 59 S CA -0.663 57.400 58.200 -0.229 0.000 1.082 59 S CB 0.511 63.853 63.200 0.238 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.670 122.703 120.570 -0.895 0.000 2.647 60 I HA 0.489 4.659 4.170 0.000 0.000 0.295 60 I C -1.107 174.457 176.117 -0.923 0.000 1.078 60 I CA -0.638 60.086 61.300 -0.961 0.000 1.048 60 I CB 1.936 39.180 38.000 -1.259 0.000 1.239 60 I HN 0.453 nan 8.210 nan 0.000 0.421 61 I N 4.866 125.169 120.570 -0.445 0.000 2.382 61 I HA 0.637 4.807 4.170 0.000 0.000 0.286 61 I C -0.262 175.802 176.117 -0.088 0.000 1.002 61 I CA -0.355 60.835 61.300 -0.183 0.000 1.135 61 I CB 1.715 39.692 38.000 -0.038 0.000 1.288 61 I HN 0.598 nan 8.210 nan 0.000 0.448 62 A N 4.260 127.118 122.820 0.062 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.588 178.287 177.584 0.192 0.000 1.089 62 A CA -0.112 52.016 52.037 0.152 0.000 0.736 62 A CB 1.218 20.381 19.000 0.271 0.000 1.195 62 A HN 1.101 nan 8.150 nan 0.000 0.447 63 G N 1.265 110.152 108.800 0.145 0.000 2.249 63 G HA2 0.139 4.099 3.960 0.000 0.000 0.273 63 G HA3 0.139 4.099 3.960 0.000 0.000 0.273 63 G C 1.622 176.589 174.900 0.112 0.000 1.036 63 G CA 1.301 46.498 45.100 0.162 0.000 0.824 63 G HN 2.834 nan 8.290 nan 0.000 0.504 64 G N -1.770 107.078 108.800 0.079 0.000 2.168 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 64 G C 0.480 175.534 174.900 0.257 0.000 0.977 64 G CA 0.879 46.071 45.100 0.155 0.000 0.659 64 G HN 1.050 nan 8.290 nan 0.000 0.533 65 R N -0.342 120.298 120.500 0.234 0.000 2.229 65 R HA 0.478 4.818 4.340 0.000 0.000 0.328 65 R C -0.509 175.971 176.300 0.300 0.000 1.009 65 R CA -1.033 55.237 56.100 0.284 0.000 0.864 65 R CB 0.793 31.251 30.300 0.263 0.000 1.085 65 R HN 0.325 nan 8.270 nan 0.000 0.453 66 Y N 4.665 125.057 120.300 0.153 0.000 2.313 66 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 66 Y C -0.768 175.225 175.900 0.154 0.000 1.071 66 Y CA -0.673 57.441 58.100 0.024 0.000 1.169 66 Y CB 0.602 39.039 38.460 -0.038 0.000 1.192 66 Y HN 0.561 nan 8.280 nan 0.000 0.487 67 F N 1.712 121.273 119.950 -0.647 0.000 2.668 67 F HA 0.676 5.203 4.527 0.000 0.000 0.309 67 F C -1.733 173.694 175.800 -0.620 0.000 1.117 67 F CA -1.305 56.409 58.000 -0.476 0.000 0.951 67 F CB 1.404 40.275 39.000 -0.215 0.000 1.323 67 F HN 0.370 nan 8.300 nan 0.000 0.451 68 E N 2.109 122.221 120.200 -0.147 0.000 2.222 68 E HA 0.562 4.912 4.350 0.000 0.000 0.267 68 E C -1.475 175.148 176.600 0.038 0.000 0.884 68 E CA -0.925 55.405 56.400 -0.118 0.000 0.764 68 E CB 2.892 32.577 29.700 -0.025 0.000 1.169 68 E HN 0.594 nan 8.360 nan 0.000 0.413 69 L N 4.218 125.455 121.223 0.023 0.000 2.264 69 L HA 0.396 4.736 4.340 0.000 0.000 0.287 69 L C -0.774 176.166 176.870 0.117 0.000 1.039 69 L CA -0.422 54.467 54.840 0.082 0.000 0.829 69 L CB 0.137 42.224 42.059 0.045 0.000 1.211 69 L HN 0.356 nan 8.230 nan 0.000 0.427 70 L N 4.164 125.451 121.223 0.106 0.000 2.318 70 L HA 0.370 4.710 4.340 0.000 0.000 0.277 70 L C 0.063 176.991 176.870 0.097 0.000 1.008 70 L CA -0.580 54.320 54.840 0.099 0.000 0.846 70 L CB 0.904 43.008 42.059 0.074 0.000 1.220 70 L HN 0.653 nan 8.230 nan 0.000 0.423 71 N N 1.618 120.382 118.700 0.107 0.000 2.714 71 N HA -0.228 4.512 4.740 0.000 0.000 0.253 71 N C -0.370 175.202 175.510 0.103 0.000 1.024 71 N CA 0.431 53.536 53.050 0.092 0.000 0.726 71 N CB -0.533 37.992 38.487 0.063 0.000 0.908 71 N HN 0.571 nan 8.380 nan 0.000 0.542 72 E N 0.820 121.113 120.200 0.154 0.000 2.092 72 E HA 0.301 4.651 4.350 0.000 0.000 0.271 72 E C -0.853 175.874 176.600 0.211 0.000 0.919 72 E CA -0.366 56.137 56.400 0.172 0.000 0.760 72 E CB 0.905 30.719 29.700 0.189 0.000 1.106 72 E HN 0.146 nan 8.360 nan 0.000 0.408 73 T N 3.597 118.233 114.554 0.138 0.000 2.799 73 T HA 0.447 4.797 4.350 0.000 0.000 0.286 73 T C -0.596 174.179 174.700 0.126 0.000 0.973 73 T CA -0.604 61.560 62.100 0.108 0.000 1.035 73 T CB 1.033 69.934 68.868 0.055 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.681 122.675 119.914 0.132 0.000 2.409 74 V HA 0.653 4.773 4.120 0.000 0.000 0.291 74 V C 0.407 176.542 176.094 0.068 0.000 1.020 74 V CA -1.204 61.174 62.300 0.129 0.000 0.848 74 V CB 1.288 33.235 31.823 0.207 0.000 0.990 74 V HN 1.095 nan 8.190 nan 0.000 0.430 75 A N 6.355 129.207 122.820 0.053 0.000 2.401 75 A HA 0.762 5.082 4.320 0.000 0.000 0.259 75 A C -0.420 177.181 177.584 0.029 0.000 1.103 75 A CA -0.149 51.907 52.037 0.032 0.000 0.789 75 A CB 0.166 19.183 19.000 0.028 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.429 122.661 121.223 0.014 0.000 2.322 76 L HA 0.521 4.861 4.340 0.000 0.000 0.269 76 L C 0.412 177.287 176.870 0.007 0.000 1.012 76 L CA -0.842 54.004 54.840 0.009 0.000 0.815 76 L CB 1.624 43.678 42.059 -0.008 0.000 1.295 76 L HN 0.763 nan 8.230 nan 0.000 0.438 77 K N 0.524 120.930 120.400 0.009 0.000 2.205 77 K HA 0.425 4.745 4.320 0.000 0.000 0.279 77 K C 0.055 176.655 176.600 0.001 0.000 1.027 77 K CA -0.381 55.911 56.287 0.009 0.000 0.932 77 K CB 1.278 33.789 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.504 111.304 108.800 0.000 0.000 2.527 78 G HA2 0.071 4.031 3.960 0.000 0.000 0.248 78 G HA3 0.071 4.031 3.960 0.000 0.000 0.248 78 G C -0.477 174.421 174.900 -0.003 0.000 1.231 78 G CA -0.217 44.880 45.100 -0.004 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.070 119.326 120.400 -0.007 0.000 2.686 79 D HA -0.153 4.487 4.640 0.000 0.000 0.235 79 D C 0.256 176.554 176.300 -0.004 0.000 1.160 79 D CA 1.565 55.561 54.000 -0.006 0.000 0.645 79 D CB -0.775 40.024 40.800 -0.003 0.000 1.039 79 D HN 0.401 nan 8.370 nan 0.000 0.423 80 S N -1.540 114.154 115.700 -0.009 0.000 2.607 80 S HA 0.634 5.104 4.470 0.000 0.000 0.273 80 S C -0.651 173.931 174.600 -0.030 0.000 1.148 80 S CA -0.872 57.326 58.200 -0.004 0.000 0.833 80 S CB 2.346 65.552 63.200 0.011 0.000 1.130 80 S HN -0.027 nan 8.310 nan 0.000 0.470 81 V N 2.890 122.785 119.914 -0.031 0.000 2.334 81 V HA 0.344 4.464 4.120 0.000 0.000 0.267 81 V C -0.619 175.382 176.094 -0.155 0.000 1.040 81 V CA -0.673 61.550 62.300 -0.129 0.000 0.866 81 V CB 0.306 32.053 31.823 -0.127 0.000 1.019 81 V HN 0.738 nan 8.190 nan 0.000 0.468 82 N N 4.171 122.753 118.700 -0.196 0.000 2.422 82 N HA 0.441 5.181 4.740 0.000 0.000 0.266 82 N C -1.145 174.219 175.510 -0.243 0.000 1.007 82 N CA -0.405 52.580 53.050 -0.109 0.000 0.941 82 N CB 0.836 39.291 38.487 -0.053 0.000 1.115 82 N HN 0.565 nan 8.380 nan 0.000 0.492 83 Y N 2.512 122.817 120.300 0.008 0.000 2.454 83 Y HA 0.291 4.841 4.550 0.000 0.000 0.345 83 Y C 0.084 175.957 175.900 -0.045 0.000 0.970 83 Y CA -0.870 57.202 58.100 -0.046 0.000 1.204 83 Y CB 0.479 38.961 38.460 0.037 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.688 125.159 120.570 -0.166 0.000 2.396 84 I HA 0.138 4.308 4.170 0.000 0.000 0.289 84 I C -0.090 175.775 176.117 -0.421 0.000 1.056 84 I CA -0.542 60.599 61.300 -0.265 0.000 1.365 84 I CB -0.266 37.457 38.000 -0.463 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.627 122.658 119.070 -0.065 0.000 2.529 85 H HA 0.707 5.263 4.556 0.000 0.000 0.348 85 H C -0.060 175.432 175.328 0.273 0.000 1.152 85 H CA -0.647 55.465 56.048 0.106 0.000 1.202 85 H CB 1.791 31.605 29.762 0.087 0.000 1.562 85 H HN 0.720 nan 8.280 nan 0.000 0.515 86 A N 2.873 125.986 122.820 0.487 0.000 2.276 86 A HA 0.403 4.723 4.320 0.000 0.000 0.316 86 A C -0.561 177.140 177.584 0.195 0.000 1.229 86 A CA -0.833 51.404 52.037 0.333 0.000 0.851 86 A CB 0.146 19.370 19.000 0.372 0.000 1.165 86 A HN 0.759 nan 8.150 nan 0.000 0.513 87 N N 2.499 121.244 118.700 0.074 0.000 2.407 87 N HA 0.449 5.189 4.740 0.000 0.000 0.277 87 N C -1.270 174.211 175.510 -0.048 0.000 0.995 87 N CA -0.115 52.953 53.050 0.031 0.000 0.903 87 N CB 1.872 40.371 38.487 0.021 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.159 121.712 120.570 -0.028 0.000 2.355 88 I HA 0.176 4.346 4.170 0.000 0.000 0.288 88 I C -0.398 175.700 176.117 -0.032 0.000 0.999 88 I CA -0.554 60.712 61.300 -0.055 0.000 1.163 88 I CB 1.393 39.378 38.000 -0.025 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.982 127.357 120.400 -0.043 0.000 2.454 89 D HA 0.303 4.943 4.640 0.000 0.000 0.247 89 D C 0.650 176.934 176.300 -0.027 0.000 1.129 89 D CA -0.400 53.582 54.000 -0.030 0.000 0.877 89 D CB 1.450 42.233 40.800 -0.029 0.000 1.082 89 D HN 0.418 nan 8.370 nan 0.000 0.537 90 L N 2.265 123.478 121.223 -0.017 0.000 2.362 90 L HA -0.078 4.262 4.340 0.000 0.000 0.219 90 L C 2.334 179.199 176.870 -0.008 0.000 1.134 90 L CA 1.320 56.154 54.840 -0.009 0.000 0.807 90 L CB -0.485 41.575 42.059 0.000 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.972 110.575 114.554 -0.011 0.000 2.995 91 T HA -0.112 4.238 4.350 0.000 0.000 0.269 91 T C 1.268 175.963 174.700 -0.009 0.000 1.091 91 T CA 0.384 62.479 62.100 -0.008 0.000 1.128 91 T CB -0.098 68.764 68.868 -0.009 0.000 0.891 91 T HN 0.136 nan 8.240 nan 0.000 0.492 92 Q N 1.923 121.715 119.800 -0.014 0.000 3.026 92 Q HA 0.241 4.581 4.340 0.000 0.000 0.258 92 Q C 1.131 177.123 176.000 -0.014 0.000 1.388 92 Q CA 0.021 55.815 55.803 -0.015 0.000 1.000 92 Q CB 0.069 28.794 28.738 -0.022 0.000 1.634 92 Q HN 0.430 nan 8.270 nan 0.000 0.571 93 T N 0.876 115.426 114.554 -0.006 0.000 2.649 93 T HA -0.269 4.081 4.350 0.000 0.000 0.268 93 T C 1.569 176.268 174.700 -0.001 0.000 1.036 93 T CA 2.033 64.132 62.100 -0.001 0.000 1.157 93 T CB 0.238 69.108 68.868 0.003 0.000 0.861 93 T HN 0.638 nan 8.240 nan 0.000 0.445 94 A N 1.224 124.042 122.820 -0.003 0.000 1.930 94 A HA 0.055 4.375 4.320 0.000 0.000 0.215 94 A C 1.162 178.741 177.584 -0.008 0.000 1.176 94 A CA 0.743 52.779 52.037 -0.002 0.000 0.632 94 A CB 0.107 19.107 19.000 -0.000 0.000 0.819 94 A HN 0.502 nan 8.150 nan 0.000 0.445 95 N N -0.238 118.451 118.700 -0.018 0.000 2.750 95 N HA 0.182 4.922 4.740 0.000 0.000 0.253 95 N C -2.528 172.951 175.510 -0.052 0.000 1.408 95 N CA -0.866 52.165 53.050 -0.033 0.000 0.780 95 N CB 1.437 39.908 38.487 -0.026 0.000 1.191 95 N HN 0.221 nan 8.380 nan 0.000 0.511 96 P HA -0.012 nan 4.420 nan 0.000 0.225 96 P C 0.430 177.651 177.300 -0.131 0.000 1.156 96 P CA 0.646 63.700 63.100 -0.076 0.000 0.787 96 P CB 0.741 32.407 31.700 -0.057 0.000 0.802 97 V N 0.713 120.506 119.914 -0.201 0.000 2.513 97 V HA 0.487 4.607 4.120 0.000 0.000 0.299 97 V C 0.301 176.270 176.094 -0.210 0.000 1.035 97 V CA -0.422 61.683 62.300 -0.325 0.000 0.889 97 V CB 1.591 32.975 31.823 -0.731 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.665 120.272 115.700 -0.155 0.000 2.564 98 S HA 0.815 5.285 4.470 0.000 0.000 0.274 98 S C -1.266 173.333 174.600 -0.001 0.000 1.124 98 S CA -0.894 57.270 58.200 -0.060 0.000 0.869 98 S CB 1.673 64.854 63.200 -0.031 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.280 123.538 121.223 0.057 0.000 2.331 99 L HA 0.822 5.162 4.340 0.000 0.000 0.275 99 L C -0.023 176.918 176.870 0.118 0.000 1.022 99 L CA -0.655 54.266 54.840 0.136 0.000 0.812 99 L CB 2.090 44.262 42.059 0.188 0.000 1.257 99 L HN 1.017 nan 8.230 nan 0.000 0.435 100 S N 0.819 116.605 115.700 0.143 0.000 2.569 100 S HA 0.851 5.321 4.470 0.000 0.000 0.280 100 S C -0.868 173.818 174.600 0.143 0.000 1.111 100 S CA -0.819 57.445 58.200 0.107 0.000 0.887 100 S CB 2.165 65.394 63.200 0.048 0.000 1.095 100 S HN 0.719 nan 8.310 nan 0.000 0.476 101 A N 1.732 124.618 122.820 0.109 0.000 2.273 101 A HA 0.734 5.054 4.320 0.000 0.000 0.315 101 A C -0.232 177.422 177.584 0.116 0.000 1.256 101 A CA -0.628 51.478 52.037 0.115 0.000 0.851 101 A CB 0.358 19.401 19.000 0.072 0.000 1.172 101 A HN 0.833 nan 8.150 nan 0.000 0.508 102 E N 0.843 121.159 120.200 0.193 0.000 2.299 102 E HA 0.382 4.732 4.350 0.000 0.000 0.265 102 E C 0.650 177.393 176.600 0.239 0.000 0.911 102 E CA -0.246 56.245 56.400 0.152 0.000 0.789 102 E CB 1.552 31.272 29.700 0.032 0.000 1.246 102 E HN 0.665 nan 8.360 nan 0.000 0.427 103 T N -1.862 112.783 114.554 0.152 0.000 3.035 103 T HA 0.215 4.565 4.350 0.000 0.000 0.268 103 T C 0.582 175.388 174.700 0.177 0.000 1.109 103 T CA 0.444 62.645 62.100 0.169 0.000 1.119 103 T CB 0.097 69.013 68.868 0.079 0.000 0.900 103 T HN 0.427 nan 8.240 nan 0.000 0.503 104 A N 0.863 123.687 122.820 0.006 0.000 2.593 104 A HA 0.640 4.960 4.320 0.000 0.000 0.290 104 A C -0.993 176.250 177.584 -0.569 0.000 1.126 104 A CA -0.946 50.834 52.037 -0.428 0.000 0.695 104 A CB 0.878 19.747 19.000 -0.219 0.000 1.290 104 A HN 0.125 nan 8.150 nan 0.000 0.414 105 N N 1.478 119.673 118.700 -0.840 0.000 2.415 105 N HA 0.078 4.818 4.740 0.000 0.000 0.250 105 N C -0.727 174.771 175.510 -0.019 0.000 1.127 105 N CA 0.007 52.858 53.050 -0.333 0.000 0.945 105 N CB 0.037 38.339 38.487 -0.308 0.000 1.196 105 N HN 0.487 nan 8.380 nan 0.000 0.499 106 N N 1.471 120.341 118.700 0.283 0.000 2.320 106 N HA 0.036 4.776 4.740 0.000 0.000 0.237 106 N C -0.583 175.015 175.510 0.147 0.000 1.129 106 N CA -0.094 53.015 53.050 0.099 0.000 0.854 106 N CB 0.244 38.669 38.487 -0.104 0.000 1.083 106 N HN 0.293 nan 8.380 nan 0.000 0.504 107 S N 1.875 117.693 115.700 0.197 0.000 2.544 107 S HA -0.020 4.450 4.470 0.000 0.000 0.290 107 S C 1.397 176.050 174.600 0.089 0.000 1.276 107 S CA -0.233 58.060 58.200 0.155 0.000 1.075 107 S CB 0.380 63.646 63.200 0.110 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.780 120.528 118.700 0.079 0.000 2.220 108 N HA 0.142 4.882 4.740 0.000 0.000 0.195 108 N C 0.988 176.521 175.510 0.039 0.000 1.123 108 N CA 0.445 53.520 53.050 0.042 0.000 0.874 108 N CB -0.371 38.127 38.487 0.018 0.000 0.995 108 N HN 0.771 nan 8.380 nan 0.000 0.498 109 G N 0.273 109.117 108.800 0.073 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.242 174.651 174.900 -0.011 0.000 1.021 109 G CA 0.486 45.644 45.100 0.097 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.966 120.832 119.914 -0.080 0.000 2.485 110 V HA 0.138 4.258 4.120 0.000 0.000 0.287 110 V C 0.882 176.654 176.094 -0.536 0.000 1.022 110 V CA 0.081 62.260 62.300 -0.201 0.000 1.067 110 V CB 1.415 33.168 31.823 -0.116 0.000 0.967 110 V HN 0.413 nan 8.190 nan 0.000 0.479 111 D N 5.182 125.196 120.400 -0.643 0.000 2.455 111 D HA 0.077 4.717 4.640 0.000 0.000 0.234 111 D C 1.177 177.173 176.300 -0.506 0.000 1.224 111 D CA -0.234 53.158 54.000 -1.014 0.000 0.999 111 D CB 0.460 40.969 40.800 -0.484 0.000 1.072 111 D HN 0.604 nan 8.370 nan 0.000 0.514 112 I N 0.278 120.591 120.570 -0.429 0.000 2.928 112 I HA -0.028 4.142 4.170 0.000 0.000 0.266 112 I C 1.078 177.184 176.117 -0.019 0.000 1.234 112 I CA 0.288 61.515 61.300 -0.122 0.000 1.483 112 I CB -0.059 37.923 38.000 -0.031 0.000 1.097 112 I HN 0.014 nan 8.210 nan 0.000 0.455 113 N N 1.402 120.129 118.700 0.045 0.000 2.424 113 N HA 0.003 4.743 4.740 0.000 0.000 0.178 113 N C 0.988 176.521 175.510 0.039 0.000 1.060 113 N CA 0.555 53.654 53.050 0.082 0.000 0.901 113 N CB -0.075 38.507 38.487 0.158 0.000 0.979 113 N HN 0.528 nan 8.380 nan 0.000 0.451 114 N N -0.522 118.186 118.700 0.013 0.000 2.317 114 N HA 0.129 4.869 4.740 0.000 0.000 0.199 114 N C 0.760 176.262 175.510 -0.013 0.000 1.145 114 N CA 0.288 53.343 53.050 0.008 0.000 0.882 114 N CB 1.764 40.264 38.487 0.022 0.000 1.113 114 N HN 0.093 nan 8.380 nan 0.000 0.486 115 G N -0.007 108.768 108.800 -0.041 0.000 2.921 115 G HA2 0.450 4.411 3.960 0.000 0.000 0.291 115 G HA3 0.450 4.411 3.960 0.000 0.000 0.291 115 G C -0.829 174.043 174.900 -0.047 0.000 1.370 115 G CA -0.290 44.786 45.100 -0.041 0.000 0.847 115 G HN 0.081 nan 8.290 nan 0.000 0.532 116 S N -1.606 114.070 115.700 -0.040 0.000 2.669 116 S HA 0.850 5.320 4.470 0.000 0.000 0.270 116 S C 0.471 175.042 174.600 -0.049 0.000 1.225 116 S CA 0.388 58.567 58.200 -0.036 0.000 0.991 116 S CB 1.263 64.448 63.200 -0.025 0.000 0.987 116 S HN 2.603 nan 8.310 nan 0.000 0.552 117 G N -0.898 107.877 108.800 -0.041 0.000 2.392 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.677 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.677 117 G C -1.367 173.509 174.900 -0.041 0.000 1.334 117 G CA -0.533 44.541 45.100 -0.044 0.000 0.961 117 G HN 1.323 nan 8.290 nan 0.000 0.616 118 V N 0.910 120.803 119.914 -0.034 0.000 2.394 118 V HA 0.583 4.703 4.120 0.000 0.000 0.282 118 V C 0.519 176.602 176.094 -0.018 0.000 1.031 118 V CA -0.621 61.664 62.300 -0.025 0.000 0.881 118 V CB 1.273 33.083 31.823 -0.021 0.000 0.982 118 V HN 0.987 nan 8.190 nan 0.000 0.451 119 L N 6.617 127.838 121.223 -0.003 0.000 2.290 119 L HA 0.464 4.804 4.340 0.000 0.000 0.284 119 L C -0.074 176.835 176.870 0.065 0.000 1.078 119 L CA 0.304 55.161 54.840 0.029 0.000 0.815 119 L CB 0.463 42.560 42.059 0.064 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.795 125.248 120.400 0.089 0.000 2.323 120 K HA 0.675 4.995 4.320 0.000 0.000 0.259 120 K C -1.634 175.095 176.600 0.215 0.000 0.947 120 K CA -0.748 55.626 56.287 0.145 0.000 0.819 120 K CB 2.516 35.072 32.500 0.094 0.000 1.109 120 K HN 0.446 nan 8.250 nan 0.000 0.429 121 V N 3.603 123.678 119.914 0.269 0.000 2.612 121 V HA 0.205 4.325 4.120 0.000 0.000 0.301 121 V C -1.009 175.188 176.094 0.173 0.000 1.059 121 V CA -0.813 61.619 62.300 0.220 0.000 0.886 121 V CB 1.462 33.399 31.823 0.189 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.128 126.402 119.300 -0.044 0.000 2.585 122 C HA 0.532 4.992 4.460 0.000 0.000 0.406 122 C C 1.135 176.110 174.990 -0.026 0.000 1.312 122 C CA 0.210 59.030 59.018 -0.329 0.000 1.924 122 C CB -0.535 26.919 27.740 -0.477 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.719 121.604 119.950 -0.108 0.000 2.834 123 F HA 0.535 5.062 4.527 0.000 0.000 0.332 123 F C -0.033 175.741 175.800 -0.043 0.000 1.056 123 F CA -0.354 57.607 58.000 -0.065 0.000 1.178 123 F CB -0.015 38.941 39.000 -0.074 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.864 120.954 120.400 -0.517 0.000 2.756 124 D HA 0.535 5.175 4.640 0.000 0.000 0.226 124 D C -1.178 174.953 176.300 -0.280 0.000 1.186 124 D CA -0.236 53.576 54.000 -0.314 0.000 0.845 124 D CB 3.023 43.629 40.800 -0.323 0.000 1.610 124 D HN 0.093 nan 8.370 nan 0.000 0.465 125 I N 1.721 122.165 120.570 -0.211 0.000 2.411 125 I HA 0.337 4.507 4.170 0.000 0.000 0.284 125 I C -0.659 175.319 176.117 -0.231 0.000 1.012 125 I CA -0.865 60.249 61.300 -0.310 0.000 1.119 125 I CB 1.860 39.660 38.000 -0.334 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.942 124.718 119.914 -0.229 0.000 2.357 126 V HA 0.353 4.473 4.120 0.000 0.000 0.284 126 V C 0.203 176.207 176.094 -0.149 0.000 1.018 126 V CA -0.425 61.784 62.300 -0.151 0.000 0.841 126 V CB 1.581 33.339 31.823 -0.108 0.000 0.991 126 V HN 0.686 nan 8.190 nan 0.000 0.437 127 T N 3.990 118.471 114.554 -0.122 0.000 2.837 127 T HA 0.574 4.924 4.350 0.000 0.000 0.285 127 T C 0.362 175.023 174.700 -0.067 0.000 0.984 127 T CA -0.341 61.701 62.100 -0.097 0.000 1.049 127 T CB 1.302 70.118 68.868 -0.087 0.000 0.947 127 T HN 0.888 nan 8.240 nan 0.000 0.472 128 T N -0.482 114.041 114.554 -0.052 0.000 2.942 128 T HA 0.777 5.127 4.350 0.000 0.000 0.289 128 T C 0.377 175.061 174.700 -0.027 0.000 1.044 128 T CA -0.854 61.224 62.100 -0.038 0.000 1.023 128 T CB 1.633 70.483 68.868 -0.032 0.000 1.123 128 T HN 0.567 nan 8.240 nan 0.000 0.512 129 S N -0.085 115.602 115.700 -0.022 0.000 2.667 129 S HA 0.648 5.118 4.470 0.000 0.000 0.292 129 S C 1.632 176.224 174.600 -0.013 0.000 1.108 129 S CA -0.287 57.903 58.200 -0.016 0.000 0.992 129 S CB 0.352 63.543 63.200 -0.016 0.000 1.269 129 S HN 1.141 nan 8.310 nan 0.000 0.528 130 G N -0.227 108.567 108.800 -0.010 0.000 2.572 130 G HA2 0.092 4.052 3.960 0.000 0.000 0.216 130 G HA3 0.092 4.052 3.960 0.000 0.000 0.216 130 G C 1.165 176.060 174.900 -0.008 0.000 1.133 130 G CA 1.054 46.150 45.100 -0.007 0.000 0.791 130 G HN 0.933 nan 8.290 nan 0.000 0.538 131 T N -3.919 110.629 114.554 -0.010 0.000 2.978 131 T HA 0.526 4.876 4.350 0.000 0.000 0.248 131 T C 0.974 175.666 174.700 -0.014 0.000 1.018 131 T CA 0.968 63.061 62.100 -0.011 0.000 1.026 131 T CB 1.086 69.948 68.868 -0.010 0.000 1.032 131 T HN 0.636 nan 8.240 nan 0.000 0.485 132 G N 0.580 109.369 108.800 -0.018 0.000 2.427 132 G HA2 0.470 4.430 3.960 0.000 0.000 0.306 132 G HA3 0.470 4.430 3.960 0.000 0.000 0.306 132 G C -1.744 173.138 174.900 -0.029 0.000 1.280 132 G CA -0.416 44.670 45.100 -0.023 0.000 0.837 132 G HN 0.231 nan 8.290 nan 0.000 0.482 133 V N 1.360 121.252 119.914 -0.036 0.000 2.508 133 V HA 0.351 4.471 4.120 0.000 0.000 0.281 133 V C 1.708 177.778 176.094 -0.040 0.000 1.041 133 V CA 0.938 63.212 62.300 -0.044 0.000 1.016 133 V CB 0.791 32.581 31.823 -0.056 0.000 0.984 133 V HN 1.117 nan 8.190 nan 0.000 0.478 134 T N 0.068 114.598 114.554 -0.040 0.000 3.033 134 T HA 0.178 4.528 4.350 0.000 0.000 0.248 134 T C 0.633 175.309 174.700 -0.038 0.000 1.040 134 T CA 0.537 62.616 62.100 -0.035 0.000 1.133 134 T CB 0.301 69.151 68.868 -0.031 0.000 0.895 134 T HN 0.834 nan 8.240 nan 0.000 0.465 135 S N -0.188 115.483 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.097 4.470 0.000 0.000 0.269 135 S C -1.367 173.195 174.600 -0.063 0.000 1.153 135 S CA -0.808 57.362 58.200 -0.050 0.000 0.835 135 S CB 1.929 65.102 63.200 -0.045 0.000 1.122 135 S HN 0.216 nan 8.310 nan 0.000 0.462 136 T N 1.631 116.151 114.554 -0.058 0.000 2.881 136 T HA 0.644 4.994 4.350 0.000 0.000 0.290 136 T C -1.248 173.422 174.700 -0.051 0.000 1.000 136 T CA -0.733 61.330 62.100 -0.062 0.000 0.978 136 T CB 1.621 70.458 68.868 -0.053 0.000 0.997 136 T HN 0.753 nan 8.240 nan 0.000 0.443 137 K N 3.717 124.080 120.400 -0.061 0.000 2.507 137 K HA 0.510 4.830 4.320 0.000 0.000 0.252 137 K C -2.810 173.767 176.600 -0.038 0.000 0.943 137 K CA -2.248 54.012 56.287 -0.046 0.000 0.808 137 K CB 1.823 34.292 32.500 -0.052 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.156 nan 4.420 nan 0.000 0.276 138 P C -0.233 177.072 177.300 0.007 0.000 1.244 138 P CA -0.562 62.545 63.100 0.011 0.000 0.801 138 P CB 0.764 32.480 31.700 0.027 0.000 1.006 139 I N 1.454 122.039 120.570 0.024 0.000 2.575 139 I HA 0.060 4.230 4.170 0.000 0.000 0.285 139 I C 0.770 176.903 176.117 0.027 0.000 1.085 139 I CA -0.522 60.794 61.300 0.028 0.000 1.403 139 I CB 0.860 38.883 38.000 0.039 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.784 126.709 119.914 0.018 0.000 2.673 140 V HA -0.057 4.063 4.120 0.000 0.000 0.303 140 V C 0.559 176.657 176.094 0.008 0.000 1.046 140 V CA -0.207 62.099 62.300 0.009 0.000 1.126 140 V CB 0.127 31.955 31.823 0.008 0.000 0.934 140 V HN 0.679 nan 8.190 nan 0.000 0.487 141 Q N 2.809 122.607 119.800 -0.004 0.000 2.390 141 Q HA 0.311 4.651 4.340 0.000 0.000 0.249 141 Q C -0.257 175.736 176.000 -0.012 0.000 0.996 141 Q CA -0.229 55.567 55.803 -0.012 0.000 0.899 141 Q CB 1.065 29.785 28.738 -0.029 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.582 116.132 114.554 -0.007 0.000 2.817 142 T HA 0.257 4.607 4.350 0.000 0.000 0.293 142 T C 0.040 174.732 174.700 -0.013 0.000 0.964 142 T CA -0.357 61.739 62.100 -0.007 0.000 1.085 142 T CB 0.888 69.756 68.868 0.000 0.000 0.921 142 T HN 0.290 nan 8.240 nan 0.000 0.502 143 S N 2.827 118.520 115.700 -0.013 0.000 2.461 143 S HA 0.357 4.827 4.470 0.000 0.000 0.322 143 S C 0.174 174.768 174.600 -0.011 0.000 1.063 143 S CA -0.755 57.436 58.200 -0.015 0.000 1.120 143 S CB 0.682 63.873 63.200 -0.015 0.000 0.968 143 S HN 0.669 nan 8.310 nan 0.000 0.467 144 T N 5.308 119.855 114.554 -0.012 0.000 2.738 144 T HA 0.486 4.836 4.350 0.000 0.000 0.298 144 T C -0.181 174.514 174.700 -0.008 0.000 0.962 144 T CA -0.292 61.803 62.100 -0.009 0.000 0.972 144 T CB -0.147 68.717 68.868 -0.008 0.000 0.928 144 T HN 0.363 nan 8.240 nan 0.000 0.474 145 L N 2.215 123.434 121.223 -0.006 0.000 2.323 145 L HA 0.528 4.869 4.340 0.000 0.000 0.265 145 L C 1.109 177.977 176.870 -0.004 0.000 1.012 145 L CA -0.981 53.856 54.840 -0.006 0.000 0.820 145 L CB 1.782 43.837 42.059 -0.007 0.000 1.334 145 L HN 0.378 nan 8.230 nan 0.000 0.427 146 D N -0.144 120.254 120.400 -0.003 0.000 2.202 146 D HA 0.000 4.640 4.640 0.000 0.000 0.214 146 D C 0.215 176.513 176.300 -0.003 0.000 0.967 146 D CA 0.904 54.903 54.000 -0.002 0.000 0.871 146 D CB 0.742 41.542 40.800 -0.000 0.000 1.020 146 D HN 0.335 nan 8.370 nan 0.000 0.474 147 S N -0.721 114.977 115.700 -0.004 0.000 2.572 147 S HA 0.577 5.047 4.470 0.000 0.000 0.274 147 S C -1.297 173.299 174.600 -0.006 0.000 1.150 147 S CA -0.748 57.449 58.200 -0.005 0.000 0.944 147 S CB 0.471 63.668 63.200 -0.004 0.000 1.071 147 S HN 0.099 nan 8.310 nan 0.000 0.479 148 I N 3.177 123.742 120.570 -0.008 0.000 2.433 148 I HA 0.459 4.629 4.170 0.000 0.000 0.292 148 I C -0.121 175.990 176.117 -0.010 0.000 1.001 148 I CA -0.600 60.695 61.300 -0.008 0.000 1.119 148 I CB 2.157 40.152 38.000 -0.009 0.000 1.289 148 I HN 0.565 nan 8.210 nan 0.000 0.438 149 S N 6.084 121.778 115.700 -0.009 0.000 2.474 149 S HA 0.687 5.157 4.470 0.000 0.000 0.321 149 S C -1.046 173.548 174.600 -0.010 0.000 1.080 149 S CA -0.467 57.726 58.200 -0.010 0.000 1.106 149 S CB 1.166 64.360 63.200 -0.009 0.000 0.984 149 S HN 0.445 nan 8.310 nan 0.000 0.464 150 V N 5.171 125.078 119.914 -0.012 0.000 3.007 150 V HA 0.541 4.661 4.120 0.000 0.000 0.311 150 V C -0.155 175.932 176.094 -0.012 0.000 1.120 150 V CA -0.710 61.583 62.300 -0.011 0.000 0.980 150 V CB 2.331 34.147 31.823 -0.011 0.000 1.033 150 V HN 0.971 nan 8.190 nan 0.000 0.429 151 N N 1.791 120.484 118.700 -0.011 0.000 2.245 151 N HA 0.163 4.903 4.740 0.000 0.000 0.185 151 N C -0.213 175.290 175.510 -0.012 0.000 1.036 151 N CA 0.890 53.933 53.050 -0.012 0.000 0.857 151 N CB 0.234 38.715 38.487 -0.010 0.000 1.015 151 N HN 0.732 nan 8.380 nan 0.000 0.436 152 D N -0.141 120.253 120.400 -0.011 0.000 2.732 152 D HA 0.325 4.965 4.640 0.000 0.000 0.229 152 D C -0.746 175.548 176.300 -0.010 0.000 1.152 152 D CA -0.309 53.684 54.000 -0.011 0.000 0.854 152 D CB 2.958 43.753 40.800 -0.010 0.000 1.590 152 D HN -0.054 nan 8.370 nan 0.000 0.468 153 M N 0.792 120.386 119.600 -0.010 0.000 2.433 153 M HA 0.320 4.800 4.480 0.000 0.000 0.290 153 M C -1.771 174.524 176.300 -0.009 0.000 1.173 153 M CA -0.243 55.052 55.300 -0.010 0.000 0.905 153 M CB 2.401 34.995 32.600 -0.010 0.000 1.692 153 M HN 0.155 nan 8.290 nan 0.000 0.462 154 T N 3.480 118.029 114.554 -0.009 0.000 2.792 154 T HA 0.600 4.950 4.350 0.000 0.000 0.280 154 T C -1.020 173.675 174.700 -0.008 0.000 0.990 154 T CA -0.524 61.572 62.100 -0.008 0.000 0.960 154 T CB 1.499 70.362 68.868 -0.008 0.000 0.939 154 T HN 0.456 nan 8.240 nan 0.000 0.439 155 V N 3.415 123.325 119.914 -0.007 0.000 2.384 155 V HA 0.320 4.440 4.120 0.000 0.000 0.287 155 V C 1.217 177.307 176.094 -0.006 0.000 1.020 155 V CA -0.487 61.809 62.300 -0.007 0.000 0.850 155 V CB 1.553 33.373 31.823 -0.006 0.000 0.987 155 V HN 1.085 nan 8.190 nan 0.000 0.436 156 S N 3.008 118.704 115.700 -0.007 0.000 2.470 156 S HA 0.138 4.608 4.470 0.000 0.000 0.222 156 S C 1.235 175.832 174.600 -0.005 0.000 1.024 156 S CA 0.508 58.704 58.200 -0.006 0.000 0.931 156 S CB 0.317 63.512 63.200 -0.008 0.000 0.791 156 S HN 0.816 nan 8.310 nan 0.000 0.513 157 G N 0.961 109.758 108.800 -0.005 0.000 3.223 157 G HA2 0.617 4.577 3.960 0.000 0.000 0.198 157 G HA3 0.617 4.577 3.960 0.000 0.000 0.198 157 G C -0.416 174.483 174.900 -0.002 0.000 1.980 157 G CA -0.162 44.936 45.100 -0.003 0.000 0.828 157 G HN 0.461 nan 8.290 nan 0.000 0.680 158 S N -1.136 114.563 115.700 -0.002 0.000 2.588 158 S HA 0.569 5.039 4.470 0.000 0.000 0.275 158 S C -1.134 173.465 174.600 -0.001 0.000 1.130 158 S CA -0.392 57.807 58.200 -0.001 0.000 0.855 158 S CB 1.860 65.060 63.200 0.000 0.000 1.116 158 S HN 0.378 nan 8.310 nan 0.000 0.472 159 I N 1.887 122.456 120.570 -0.001 0.000 2.354 159 I HA 0.328 4.498 4.170 0.000 0.000 0.292 159 I C -0.670 175.446 176.117 -0.001 0.000 0.989 159 I CA -0.456 60.843 61.300 -0.002 0.000 1.188 159 I CB 1.376 39.374 38.000 -0.003 0.000 1.342 159 I HN 0.546 nan 8.210 nan 0.000 0.457 160 D N 6.627 127.027 120.400 -0.000 0.000 2.317 160 D HA 0.430 5.071 4.640 0.000 0.000 0.234 160 D C -0.565 175.734 176.300 -0.001 0.000 1.112 160 D CA -0.367 53.633 54.000 0.001 0.000 0.840 160 D CB 1.167 41.968 40.800 0.003 0.000 1.078 160 D HN 0.310 nan 8.370 nan 0.000 0.486 161 V N 1.794 121.707 119.914 -0.002 0.000 2.881 161 V HA 0.778 4.899 4.120 0.000 0.000 0.316 161 V C -2.379 173.712 176.094 -0.005 0.000 1.070 161 V CA -2.080 60.217 62.300 -0.005 0.000 0.976 161 V CB 1.077 32.895 31.823 -0.008 0.000 1.038 161 V HN 0.425 nan 8.190 nan 0.000 0.446 162 P HA 0.391 nan 4.420 nan 0.000 0.268 162 P C -0.929 176.365 177.300 -0.011 0.000 1.205 162 P CA -0.021 63.075 63.100 -0.008 0.000 0.771 162 P CB 0.782 32.474 31.700 -0.013 0.000 0.858 163 V N 3.410 123.325 119.914 0.002 0.000 2.588 163 V HA 0.377 4.497 4.120 0.000 0.000 0.304 163 V C -0.166 175.949 176.094 0.036 0.000 1.042 163 V CA -0.543 61.764 62.300 0.013 0.000 0.877 163 V CB 1.702 33.539 31.823 0.023 0.000 0.996 163 V HN 0.476 nan 8.190 nan 0.000 0.425 164 Q N 1.948 121.782 119.800 0.057 0.000 2.375 164 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 164 Q C -0.685 175.516 176.000 0.336 0.000 1.074 164 Q CA -0.620 55.276 55.803 0.156 0.000 0.808 164 Q CB 2.946 31.734 28.738 0.082 0.000 1.327 164 Q HN 0.953 nan 8.270 nan 0.000 0.441 165 T N -0.594 114.146 114.554 0.310 0.000 2.908 165 T HA 0.795 5.145 4.350 0.000 0.000 0.290 165 T C -1.025 173.700 174.700 0.041 0.000 1.034 165 T CA -0.822 61.401 62.100 0.205 0.000 1.010 165 T CB 1.542 70.467 68.868 0.095 0.000 1.068 165 T HN 0.392 nan 8.240 nan 0.000 0.481 166 L N 1.149 122.235 121.223 -0.229 0.000 2.526 166 L HA 0.658 4.998 4.340 0.000 0.000 0.263 166 L C -0.950 175.783 176.870 -0.228 0.000 0.943 166 L CA -0.140 54.476 54.840 -0.374 0.000 0.859 166 L CB 2.479 43.950 42.059 -0.981 0.000 1.313 166 L HN 0.931 nan 8.230 nan 0.000 0.406 167 T N 4.070 118.555 114.554 -0.116 0.000 2.771 167 T HA 0.680 5.030 4.350 0.000 0.000 0.281 167 T C -0.785 173.898 174.700 -0.027 0.000 0.982 167 T CA -0.363 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.365 70.226 68.868 -0.011 0.000 0.930 167 T HN 0.361 nan 8.240 nan 0.000 0.447 168 V N 3.793 123.712 119.914 0.009 0.000 2.409 168 V HA 0.335 4.455 4.120 0.000 0.000 0.291 168 V C 0.029 176.170 176.094 0.079 0.000 1.020 168 V CA -0.895 61.429 62.300 0.042 0.000 0.848 168 V CB 1.732 33.586 31.823 0.051 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.509 123.753 120.200 0.072 0.000 1.924 169 E HA 0.313 4.663 4.350 0.000 0.000 0.261 169 E C 1.115 177.770 176.600 0.091 0.000 1.088 169 E CA -0.090 56.355 56.400 0.075 0.000 0.909 169 E CB 1.330 31.061 29.700 0.053 0.000 1.112 169 E HN 0.785 nan 8.360 nan 0.000 0.425 170 A N 2.442 125.327 122.820 0.109 0.000 2.076 170 A HA 0.116 4.436 4.320 0.000 0.000 0.220 170 A C 1.162 178.805 177.584 0.099 0.000 1.160 170 A CA 1.230 53.340 52.037 0.122 0.000 0.653 170 A CB -0.252 18.833 19.000 0.141 0.000 0.801 170 A HN 0.684 nan 8.150 nan 0.000 0.455 171 G N -2.070 106.767 108.800 0.062 0.000 2.570 171 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 171 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 171 G C -0.068 174.813 174.900 -0.033 0.000 1.257 171 G CA -0.201 44.915 45.100 0.026 0.000 0.846 171 G HN 0.794 nan 8.290 nan 0.000 0.627 172 N N -0.824 117.834 118.700 -0.070 0.000 2.753 172 N HA -0.235 4.505 4.740 0.000 0.000 0.251 172 N C 1.668 177.094 175.510 -0.139 0.000 1.097 172 N CA 2.732 55.696 53.050 -0.144 0.000 0.786 172 N CB -1.088 37.251 38.487 -0.247 0.000 1.137 172 N HN 2.676 nan 8.380 nan 0.000 0.566 173 G N -0.579 108.178 108.800 -0.072 0.000 2.195 173 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 173 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 173 G C -0.057 174.839 174.900 -0.007 0.000 0.984 173 G CA 0.346 45.421 45.100 -0.042 0.000 0.633 173 G HN 0.415 nan 8.290 nan 0.000 0.525 174 L N 1.276 122.492 121.223 -0.013 0.000 2.367 174 L HA 0.697 5.037 4.340 0.000 0.000 0.275 174 L C 0.254 177.201 176.870 0.129 0.000 1.129 174 L CA -0.031 54.841 54.840 0.054 0.000 0.839 174 L CB 1.304 43.388 42.059 0.042 0.000 1.133 174 L HN 0.361 nan 8.230 nan 0.000 0.453 175 Q N 4.887 124.810 119.800 0.205 0.000 2.353 175 Q HA 0.579 4.919 4.340 0.000 0.000 0.268 175 Q C -1.917 174.265 176.000 0.303 0.000 1.045 175 Q CA -0.742 55.198 55.803 0.227 0.000 0.811 175 Q CB 1.566 30.439 28.738 0.225 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.722 124.082 121.223 0.228 0.000 2.341 176 L HA 0.489 4.829 4.340 0.000 0.000 0.278 176 L C -0.499 176.443 176.870 0.121 0.000 1.005 176 L CA -0.870 54.074 54.840 0.173 0.000 0.818 176 L CB 1.906 44.042 42.059 0.129 0.000 1.259 176 L HN 0.539 nan 8.230 nan 0.000 0.418 177 Q N 4.067 123.940 119.800 0.122 0.000 2.381 177 Q HA 0.451 4.791 4.340 0.000 0.000 0.263 177 Q C -1.601 174.413 176.000 0.023 0.000 1.030 177 Q CA -0.728 55.132 55.803 0.096 0.000 0.772 177 Q CB 1.629 30.495 28.738 0.214 0.000 1.232 177 Q HN 0.521 nan 8.270 nan 0.000 0.476 178 L N 2.591 123.791 121.223 -0.039 0.000 2.295 178 L HA 0.539 4.879 4.340 0.000 0.000 0.285 178 L C 0.174 177.104 176.870 0.099 0.000 1.035 178 L CA -0.153 54.685 54.840 -0.003 0.000 0.806 178 L CB 1.898 43.914 42.059 -0.071 0.000 1.214 178 L HN 0.380 nan 8.230 nan 0.000 0.426 179 T N 2.689 117.330 114.554 0.146 0.000 2.815 179 T HA 0.377 4.727 4.350 0.000 0.000 0.289 179 T C -0.529 174.250 174.700 0.132 0.000 1.000 179 T CA -0.734 61.463 62.100 0.163 0.000 0.958 179 T CB 1.172 70.083 68.868 0.072 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.285 123.769 120.400 0.141 0.000 2.274 180 K HA 0.487 4.807 4.320 0.000 0.000 0.262 180 K C -0.848 175.710 176.600 -0.069 0.000 0.961 180 K CA -0.758 55.486 56.287 -0.071 0.000 0.833 180 K CB 0.786 33.051 32.500 -0.391 0.000 1.102 180 K HN 0.425 nan 8.250 nan 0.000 0.436 181 K N 2.857 123.217 120.400 -0.067 0.000 2.316 181 K HA 0.172 4.492 4.320 0.000 0.000 0.251 181 K C -0.234 176.342 176.600 -0.040 0.000 0.934 181 K CA -0.865 55.398 56.287 -0.040 0.000 0.802 181 K CB 1.434 33.923 32.500 -0.019 0.000 1.171 181 K HN 0.804 nan 8.250 nan 0.000 0.426 182 N N 1.701 120.380 118.700 -0.035 0.000 2.753 182 N HA -0.273 4.467 4.740 0.000 0.000 0.251 182 N C -0.278 175.204 175.510 -0.046 0.000 1.097 182 N CA 1.402 54.433 53.050 -0.031 0.000 0.786 182 N CB -1.145 37.332 38.487 -0.017 0.000 1.137 182 N HN 0.974 nan 8.380 nan 0.000 0.566 183 N N -1.903 116.750 118.700 -0.077 0.000 2.800 183 N HA -0.238 4.502 4.740 0.000 0.000 0.250 183 N C 0.032 175.492 175.510 -0.083 0.000 1.078 183 N CA 1.848 54.834 53.050 -0.107 0.000 0.804 183 N CB -1.041 37.398 38.487 -0.079 0.000 1.135 183 N HN 0.747 nan 8.380 nan 0.000 0.565 184 D N -1.431 118.938 120.400 -0.052 0.000 3.050 184 D HA 0.187 4.827 4.640 0.000 0.000 0.281 184 D C -0.218 176.113 176.300 0.051 0.000 1.246 184 D CA -0.010 53.998 54.000 0.014 0.000 1.073 184 D CB -0.059 40.757 40.800 0.027 0.000 1.382 184 D HN 0.138 nan 8.370 nan 0.000 0.433 185 L N 2.526 123.780 121.223 0.052 0.000 2.313 185 L HA 0.469 4.809 4.340 0.000 0.000 0.282 185 L C -1.048 175.714 176.870 -0.181 0.000 1.092 185 L CA -0.174 54.657 54.840 -0.015 0.000 0.831 185 L CB 1.143 43.225 42.059 0.039 0.000 1.159 185 L HN -0.083 nan 8.230 nan 0.000 0.442 186 V N 6.874 126.553 119.914 -0.391 0.000 2.495 186 V HA 0.483 4.603 4.120 0.000 0.000 0.298 186 V C 0.029 175.896 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.481 62.300 -0.454 0.000 0.871 186 V CB 1.712 33.020 31.823 -0.858 0.000 0.988 186 V HN 0.593 nan 8.190 nan 0.000 0.432 187 I N 4.477 124.934 120.570 -0.188 0.000 2.389 187 I HA 0.438 4.608 4.170 0.000 0.000 0.288 187 I C -0.618 175.439 176.117 -0.100 0.000 0.999 187 I CA -0.752 60.466 61.300 -0.137 0.000 1.129 187 I CB 2.023 39.964 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.169 127.004 119.914 -0.132 0.000 2.394 188 V HA 0.423 4.543 4.120 0.000 0.000 0.282 188 V C 0.101 175.977 176.094 -0.363 0.000 1.031 188 V CA -0.599 61.578 62.300 -0.205 0.000 0.881 188 V CB 1.430 33.121 31.823 -0.220 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.046 124.376 120.500 -0.283 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.277 174.783 176.300 -0.400 0.000 0.956 189 R CA -0.397 55.515 56.100 -0.313 0.000 0.836 189 R CB 1.351 31.623 30.300 -0.047 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.108 122.876 119.950 -0.303 0.000 2.396 190 F HA 0.413 4.940 4.527 0.000 0.000 0.343 190 F C 0.202 175.645 175.800 -0.596 0.000 1.104 190 F CA 0.009 57.881 58.000 -0.213 0.000 1.161 190 F CB 0.470 39.483 39.000 0.021 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.252 119.884 119.950 0.310 0.000 2.726 191 F HA 0.755 5.282 4.527 0.000 0.000 0.324 191 F C 0.624 176.516 175.800 0.152 0.000 1.140 191 F CA -0.685 57.428 58.000 0.189 0.000 0.964 191 F CB 1.080 40.153 39.000 0.123 0.000 1.399 191 F HN 0.720 nan 8.300 nan 0.000 0.491 192 G N 0.574 109.573 108.800 0.332 0.000 2.632 192 G HA2 0.127 4.087 3.960 0.000 0.000 0.224 192 G HA3 0.127 4.087 3.960 0.000 0.000 0.224 192 G C -1.183 173.792 174.900 0.124 0.000 1.341 192 G CA -0.457 44.751 45.100 0.179 0.000 0.880 192 G HN 0.951 nan 8.290 nan 0.000 0.566 193 S N -1.177 114.557 115.700 0.057 0.000 2.614 193 S HA 0.589 5.059 4.470 0.000 0.000 0.275 193 S C -0.180 174.387 174.600 -0.056 0.000 1.161 193 S CA -0.288 57.924 58.200 0.020 0.000 0.969 193 S CB 2.012 65.224 63.200 0.019 0.000 1.059 193 S HN 1.213 nan 8.310 nan 0.000 0.482 194 V N 3.332 123.181 119.914 -0.109 0.000 2.567 194 V HA 0.839 4.959 4.120 0.000 0.000 0.289 194 V C 0.228 176.160 176.094 -0.271 0.000 1.049 194 V CA -0.311 61.835 62.300 -0.257 0.000 0.969 194 V CB 1.349 32.883 31.823 -0.481 0.000 0.995 194 V HN 1.030 nan 8.190 nan 0.000 0.471 195 S N 2.013 117.532 115.700 -0.303 0.000 2.570 195 S HA 0.513 4.983 4.470 0.000 0.000 0.270 195 S C -0.525 173.895 174.600 -0.299 0.000 1.149 195 S CA -0.837 57.200 58.200 -0.271 0.000 0.837 195 S CB 1.164 64.254 63.200 -0.185 0.000 1.124 195 S HN 0.878 nan 8.310 nan 0.000 0.465 196 N N -0.540 117.994 118.700 -0.277 0.000 2.696 196 N HA -0.181 4.559 4.740 0.000 0.000 0.256 196 N C -1.092 174.209 175.510 -0.349 0.000 1.031 196 N CA 0.902 53.788 53.050 -0.274 0.000 0.730 196 N CB -1.375 36.984 38.487 -0.212 0.000 0.894 196 N HN 0.755 nan 8.380 nan 0.000 0.544 197 I N -0.105 120.207 120.570 -0.431 0.000 2.769 197 I HA 0.357 4.527 4.170 0.000 0.000 0.298 197 I C -1.047 174.815 176.117 -0.424 0.000 1.128 197 I CA -0.437 60.556 61.300 -0.511 0.000 1.031 197 I CB 2.025 39.550 38.000 -0.792 0.000 1.235 197 I HN 0.109 nan 8.210 nan 0.000 0.423 198 Q N 4.470 124.056 119.800 -0.356 0.000 2.387 198 Q HA 0.472 4.812 4.340 0.000 0.000 0.273 198 Q C -1.091 175.034 176.000 0.209 0.000 1.089 198 Q CA -1.179 54.531 55.803 -0.156 0.000 0.824 198 Q CB 2.037 30.510 28.738 -0.442 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.181 120.381 120.400 0.270 0.000 2.484 199 K HA 0.236 4.556 4.320 0.000 0.000 0.280 199 K C 0.626 177.209 176.600 -0.028 0.000 1.013 199 K CA 0.680 57.070 56.287 0.172 0.000 1.029 199 K CB 0.065 32.697 32.500 0.219 0.000 0.902 199 K HN 0.833 nan 8.250 nan 0.000 0.481 200 G N 2.193 110.535 108.800 -0.763 0.000 2.199 200 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 200 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 200 G C -0.678 173.927 174.900 -0.491 0.000 0.982 200 G CA -0.013 44.477 45.100 -1.016 0.000 0.632 200 G HN 0.681 nan 8.290 nan 0.000 0.529 201 W N 1.179 122.274 121.300 -0.341 0.000 2.316 201 W HA 0.620 5.280 4.660 0.000 0.000 0.321 201 W C 0.626 177.049 176.519 -0.159 0.000 1.203 201 W CA -0.762 56.474 57.345 -0.182 0.000 1.214 201 W CB 0.408 29.799 29.460 -0.116 0.000 1.169 201 W HN 0.251 nan 8.180 nan 0.000 0.561 202 N N 2.664 121.397 118.700 0.056 0.000 2.513 202 N HA 0.098 4.838 4.740 0.000 0.000 0.268 202 N C 0.007 175.586 175.510 0.115 0.000 1.180 202 N CA -0.374 52.698 53.050 0.036 0.000 0.948 202 N CB 0.418 38.930 38.487 0.041 0.000 1.083 202 N HN 0.128 nan 8.380 nan 0.000 0.455 203 M N 2.027 121.676 119.600 0.081 0.000 2.238 203 M HA 0.018 4.498 4.480 0.000 0.000 0.347 203 M C 1.400 177.774 176.300 0.124 0.000 1.173 203 M CA 0.131 55.478 55.300 0.079 0.000 1.147 203 M CB 0.655 33.298 32.600 0.072 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.765 116.517 115.700 0.087 0.000 2.603 204 S HA 0.079 4.549 4.470 0.000 0.000 0.229 204 S C 0.904 175.569 174.600 0.108 0.000 0.972 204 S CA 0.307 58.565 58.200 0.097 0.000 0.935 204 S CB -0.390 62.835 63.200 0.043 0.000 0.769 204 S HN 0.842 nan 8.310 nan 0.000 0.536 205 G N 0.738 109.616 108.800 0.129 0.000 2.940 205 G HA2 0.497 4.457 3.960 0.000 0.000 0.164 205 G HA3 0.497 4.457 3.960 0.000 0.000 0.164 205 G C -0.633 174.389 174.900 0.203 0.000 1.326 205 G CA -0.588 44.588 45.100 0.126 0.000 1.020 205 G HN 0.287 nan 8.290 nan 0.000 0.586 206 T N 0.974 115.631 114.554 0.172 0.000 2.916 206 T HA 0.181 4.531 4.350 0.000 0.000 0.303 206 T C -0.670 174.242 174.700 0.354 0.000 1.025 206 T CA 0.176 62.394 62.100 0.197 0.000 1.142 206 T CB 0.521 69.459 68.868 0.116 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.932 123.256 121.300 0.040 0.000 2.215 207 W HA 0.418 5.078 4.660 0.000 0.000 0.342 207 W C -0.154 176.397 176.519 0.052 0.000 1.237 207 W CA -1.318 56.057 57.345 0.050 0.000 1.283 207 W CB 0.075 29.564 29.460 0.048 0.000 1.131 207 W HN 0.290 nan 8.180 nan 0.000 0.606 208 V N 3.652 123.715 119.914 0.248 0.000 2.585 208 V HA -0.098 4.022 4.120 0.000 0.000 0.296 208 V C 0.219 176.440 176.094 0.212 0.000 1.035 208 V CA -0.297 62.109 62.300 0.176 0.000 1.084 208 V CB -0.274 31.637 31.823 0.148 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.360 123.868 120.400 0.179 0.000 2.472 209 D HA 0.031 4.671 4.640 0.000 0.000 0.237 209 D C 1.213 177.667 176.300 0.256 0.000 1.141 209 D CA 0.084 54.206 54.000 0.204 0.000 0.875 209 D CB 0.429 41.343 40.800 0.189 0.000 1.192 209 D HN 0.472 nan 8.370 nan 0.000 0.450 210 R N 2.539 123.161 120.500 0.204 0.000 2.134 210 R HA -0.180 4.160 4.340 0.000 0.000 0.248 210 R C -0.903 175.504 176.300 0.177 0.000 1.143 210 R CA 1.576 57.781 56.100 0.174 0.000 0.957 210 R CB -0.785 29.591 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.207 177.494 177.300 -0.023 0.000 1.151 211 P CA 1.242 64.388 63.100 0.076 0.000 0.770 211 P CB 0.054 31.790 31.700 0.060 0.000 0.786 212 F N -1.489 118.529 119.950 0.113 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.197 177.128 175.800 0.218 0.000 1.090 212 F CA -0.404 57.690 58.000 0.156 0.000 1.272 212 F CB 0.135 39.225 39.000 0.151 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.742 123.418 120.500 0.293 0.000 2.442 213 R HA 0.142 4.482 4.340 0.000 0.000 0.291 213 R C -2.342 174.068 176.300 0.184 0.000 1.069 213 R CA -1.450 54.772 56.100 0.203 0.000 1.022 213 R CB -0.182 30.208 30.300 0.151 0.000 0.976 213 R HN -0.065 nan 8.270 nan 0.000 0.443 214 P HA 0.082 nan 4.420 nan 0.000 0.278 214 P C -0.302 177.047 177.300 0.081 0.000 1.258 214 P CA -0.226 62.955 63.100 0.135 0.000 0.811 214 P CB 1.146 32.844 31.700 -0.003 0.000 1.063 215 A N 1.204 124.077 122.820 0.088 0.000 1.968 215 A HA 0.292 4.612 4.320 0.000 0.000 0.217 215 A C 1.185 178.793 177.584 0.040 0.000 1.169 215 A CA 1.532 53.605 52.037 0.060 0.000 0.638 215 A CB -0.790 18.245 19.000 0.058 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.373 121.468 122.820 0.035 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.168 177.407 177.584 -0.015 0.000 1.087 216 A CA -0.323 51.723 52.037 0.014 0.000 0.750 216 A CB 0.823 19.837 19.000 0.022 0.000 1.296 216 A HN 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.895 121.795 119.914 -0.024 0.000 2.644 217 V HA 0.140 4.260 4.120 0.000 0.000 0.305 217 V C -0.586 175.472 176.094 -0.061 0.000 1.053 217 V CA 0.720 62.995 62.300 -0.042 0.000 1.186 217 V CB 0.517 32.330 31.823 -0.016 0.000 0.895 217 V HN 0.771 nan 8.190 nan 0.000 0.490 218 Q N 4.983 124.716 119.800 -0.112 0.000 2.333 218 Q HA 0.431 4.771 4.340 0.000 0.000 0.268 218 Q C -0.612 175.357 176.000 -0.050 0.000 1.007 218 Q CA -0.230 55.496 55.803 -0.129 0.000 0.810 218 Q CB 1.901 30.438 28.738 -0.334 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.399 119.091 115.700 -0.013 0.000 2.430 219 S HA 0.490 4.960 4.470 0.000 0.000 0.289 219 S C 0.056 174.685 174.600 0.048 0.000 1.143 219 S CA -0.507 57.731 58.200 0.064 0.000 1.067 219 S CB 0.269 63.406 63.200 -0.106 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.771 125.091 121.223 0.162 0.000 2.298 220 L HA 0.482 4.822 4.340 0.000 0.000 0.284 220 L C -0.392 176.571 176.870 0.154 0.000 1.013 220 L CA -0.970 53.971 54.840 0.170 0.000 0.824 220 L CB 1.314 43.527 42.059 0.256 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.425 122.342 119.914 0.005 0.000 2.555 221 V HA 0.542 4.662 4.120 0.000 0.000 0.286 221 V C 0.831 176.758 176.094 -0.278 0.000 1.044 221 V CA -0.079 62.113 62.300 -0.179 0.000 1.026 221 V CB 1.040 32.764 31.823 -0.164 0.000 0.981 221 V HN 0.907 nan 8.190 nan 0.000 0.480 222 G N 2.482 110.698 108.800 -0.973 0.000 2.630 222 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 222 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 222 G C -1.488 172.816 174.900 -0.993 0.000 1.285 222 G CA -0.468 43.863 45.100 -1.282 0.000 0.958 222 G HN 0.742 nan 8.290 nan 0.000 0.479 223 H N -0.258 118.497 119.070 -0.524 0.000 2.768 223 H HA 0.482 5.038 4.556 0.000 0.000 0.371 223 H C -1.213 174.070 175.328 -0.076 0.000 1.151 223 H CA -0.618 55.282 56.048 -0.247 0.000 1.165 223 H CB 1.938 31.642 29.762 -0.097 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.240 121.909 119.950 -0.468 0.000 2.413 224 F HA 0.318 4.845 4.527 0.000 0.000 0.359 224 F C 0.970 176.555 175.800 -0.359 0.000 1.122 224 F CA -0.418 57.428 58.000 -0.256 0.000 1.160 224 F CB 0.732 39.649 39.000 -0.137 0.000 1.146 224 F HN 0.531 nan 8.300 nan 0.000 0.514 225 A N 2.876 125.766 122.820 0.116 0.000 2.566 225 A HA 0.389 4.709 4.320 0.000 0.000 0.245 225 A C 1.377 179.039 177.584 0.130 0.000 1.056 225 A CA 0.627 52.760 52.037 0.160 0.000 0.757 225 A CB -0.791 18.307 19.000 0.162 0.000 0.979 225 A HN 1.609 nan 8.150 nan 0.000 0.508 226 G N 2.283 111.181 108.800 0.165 0.000 2.155 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 226 G C 0.317 175.286 174.900 0.114 0.000 0.983 226 G CA 0.825 46.002 45.100 0.128 0.000 0.676 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -1.095 119.479 120.500 0.124 0.000 2.930 227 R HA 0.534 4.874 4.340 0.000 0.000 0.257 227 R C -0.466 175.953 176.300 0.198 0.000 1.107 227 R CA -0.897 55.264 56.100 0.100 0.000 0.999 227 R CB 0.785 31.114 30.300 0.049 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.748 121.253 120.400 0.174 0.000 2.363 228 D HA 0.030 4.670 4.640 0.000 0.000 0.214 228 D C -0.109 176.322 176.300 0.218 0.000 1.093 228 D CA 0.457 54.589 54.000 0.219 0.000 0.837 228 D CB 0.506 41.383 40.800 0.130 0.000 0.948 228 D HN 0.500 nan 8.370 nan 0.000 0.507 229 T N -1.510 113.162 114.554 0.197 0.000 2.928 229 T HA 0.660 5.010 4.350 0.000 0.000 0.284 229 T C 0.364 175.244 174.700 0.299 0.000 1.008 229 T CA -0.674 61.582 62.100 0.259 0.000 1.057 229 T CB 2.147 71.176 68.868 0.269 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.918 116.782 115.700 0.272 0.000 2.704 230 S HA 0.921 5.391 4.470 0.000 0.000 0.296 230 S C -0.993 173.648 174.600 0.068 0.000 1.138 230 S CA -1.064 57.162 58.200 0.043 0.000 0.875 230 S CB 1.383 64.588 63.200 0.007 0.000 1.151 230 S HN 1.145 nan 8.310 nan 0.000 0.500 231 F N -1.768 117.994 119.950 -0.314 0.000 2.715 231 F HA 0.816 5.343 4.527 0.000 0.000 0.318 231 F C -0.852 174.758 175.800 -0.317 0.000 1.141 231 F CA -0.955 56.812 58.000 -0.388 0.000 0.950 231 F CB 1.233 39.812 39.000 -0.701 0.000 1.374 231 F HN 1.038 nan 8.300 nan 0.000 0.477 232 H N 0.518 119.392 119.070 -0.326 0.000 3.012 232 H HA 0.727 5.283 4.556 0.000 0.000 0.367 232 H C -1.976 173.297 175.328 -0.092 0.000 1.211 232 H CA -1.007 54.890 56.048 -0.253 0.000 1.139 232 H CB 2.228 31.890 29.762 -0.167 0.000 1.838 232 H HN 1.030 nan 8.280 nan 0.000 0.550 233 I N -0.149 120.458 120.570 0.063 0.000 2.740 233 I HA 0.498 4.668 4.170 0.000 0.000 0.303 233 I C -1.209 175.058 176.117 0.250 0.000 1.044 233 I CA -0.820 60.544 61.300 0.107 0.000 1.064 233 I CB 2.289 40.426 38.000 0.228 0.000 1.249 233 I HN 0.298 nan 8.210 nan 0.000 0.433 234 D N 5.150 125.697 120.400 0.245 0.000 2.303 234 D HA 0.513 5.153 4.640 0.000 0.000 0.236 234 D C -0.485 175.858 176.300 0.073 0.000 1.068 234 D CA 0.069 54.191 54.000 0.204 0.000 0.830 234 D CB 2.058 43.037 40.800 0.299 0.000 1.109 234 D HN 0.494 nan 8.370 nan 0.000 0.496 235 I N 3.100 123.662 120.570 -0.013 0.000 2.301 235 I HA 0.132 4.302 4.170 0.000 0.000 0.292 235 I C 0.395 176.445 176.117 -0.113 0.000 1.046 235 I CA -0.603 60.641 61.300 -0.093 0.000 1.282 235 I CB 0.334 38.225 38.000 -0.182 0.000 1.409 235 I HN 0.048 nan 8.210 nan 0.000 0.484 236 N N 8.276 126.908 118.700 -0.113 0.000 2.513 236 N HA 0.188 4.928 4.740 0.000 0.000 0.274 236 N C -1.745 173.718 175.510 -0.079 0.000 1.189 236 N CA -1.459 51.532 53.050 -0.097 0.000 0.975 236 N CB 0.934 39.342 38.487 -0.131 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.130 nan 4.420 nan 0.000 0.220 237 P C 0.758 178.075 177.300 0.029 0.000 1.144 237 P CA 1.195 64.296 63.100 0.003 0.000 0.800 237 P CB 0.137 31.847 31.700 0.016 0.000 0.772 238 N N -1.208 117.497 118.700 0.008 0.000 2.515 238 N HA 0.018 4.758 4.740 0.000 0.000 0.185 238 N C 1.344 176.927 175.510 0.121 0.000 1.109 238 N CA 1.177 54.276 53.050 0.082 0.000 0.903 238 N CB -0.947 37.605 38.487 0.108 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.450 239 G N -0.567 108.224 108.800 -0.016 0.000 2.213 239 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 239 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 239 G C 0.117 174.831 174.900 -0.310 0.000 0.992 239 G CA 0.297 45.408 45.100 0.017 0.000 0.632 239 G HN 0.868 nan 8.290 nan 0.000 0.511 240 S N 0.062 115.205 115.700 -0.928 0.000 2.584 240 S HA 0.662 5.132 4.470 0.000 0.000 0.270 240 S C 0.135 174.394 174.600 -0.567 0.000 1.346 240 S CA -0.127 57.221 58.200 -1.420 0.000 1.018 240 S CB 1.457 63.661 63.200 -1.661 0.000 0.899 240 S HN 0.703 nan 8.310 nan 0.000 0.542 241 I N 1.785 122.119 120.570 -0.393 0.000 2.418 241 I HA 0.289 4.459 4.170 0.000 0.000 0.287 241 I C -0.322 175.748 176.117 -0.078 0.000 1.008 241 I CA -0.459 60.765 61.300 -0.126 0.000 1.104 241 I CB 2.117 40.117 38.000 0.000 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 4.990 119.516 114.554 -0.046 0.000 2.795 242 T HA 0.174 4.524 4.350 0.000 0.000 0.282 242 T C -0.574 174.016 174.700 -0.183 0.000 0.980 242 T CA -0.379 61.643 62.100 -0.131 0.000 1.012 242 T CB 1.190 69.984 68.868 -0.124 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.781 124.831 121.300 -0.417 0.000 2.304 243 W HA 0.240 4.900 4.660 0.000 0.000 0.313 243 W C -1.227 174.913 176.519 -0.631 0.000 1.323 243 W CA -0.898 56.232 57.345 -0.359 0.000 1.223 243 W CB 0.550 29.876 29.460 -0.224 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.636 125.409 121.300 -0.879 0.000 2.407 244 W HA 0.274 4.934 4.660 0.000 0.000 0.370 244 W C 0.908 176.956 176.519 -0.785 0.000 0.928 244 W CA -0.476 56.387 57.345 -0.803 0.000 2.005 244 W CB 0.367 29.174 29.460 -1.089 0.000 1.171 244 W HN 0.391 nan 8.180 nan 0.000 0.572 245 G N 0.638 108.768 108.800 -1.117 0.000 2.525 245 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 245 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 245 G C -0.039 174.948 174.900 0.146 0.000 1.350 245 G CA -0.371 44.499 45.100 -0.383 0.000 1.039 245 G HN 0.096 nan 8.290 nan 0.000 0.513 246 A N -0.520 122.505 122.820 0.341 0.000 2.327 246 A HA 0.450 4.770 4.320 0.000 0.000 0.255 246 A C 0.449 178.251 177.584 0.365 0.000 1.099 246 A CA -0.495 51.718 52.037 0.292 0.000 0.801 246 A CB 0.014 19.133 19.000 0.197 0.000 1.062 246 A HN 0.575 nan 8.150 nan 0.000 0.496 247 N N 0.002 118.813 118.700 0.185 0.000 2.492 247 N HA 0.284 5.024 4.740 0.000 0.000 0.262 247 N C -0.630 174.869 175.510 -0.017 0.000 1.202 247 N CA 0.519 53.607 53.050 0.064 0.000 0.926 247 N CB 0.253 38.737 38.487 -0.004 0.000 1.078 247 N HN 0.471 nan 8.380 nan 0.000 0.454 248 I N 1.266 121.753 120.570 -0.138 0.000 2.404 248 I HA 0.176 4.346 4.170 0.000 0.000 0.293 248 I C 0.316 176.307 176.117 -0.210 0.000 0.992 248 I CA -1.105 60.075 61.300 -0.200 0.000 1.149 248 I CB 1.556 39.376 38.000 -0.301 0.000 1.315 248 I HN 0.495 nan 8.210 nan 0.000 0.446 249 D N 5.225 125.521 120.400 -0.174 0.000 2.440 249 D HA 0.079 4.719 4.640 0.000 0.000 0.269 249 D C 1.095 177.299 176.300 -0.160 0.000 1.249 249 D CA -0.547 53.361 54.000 -0.154 0.000 1.055 249 D CB 0.527 41.255 40.800 -0.120 0.000 1.104 249 D HN 0.613 nan 8.370 nan 0.000 0.561 250 K N -1.197 119.124 120.400 -0.132 0.000 2.113 250 K HA -0.110 4.210 4.320 0.000 0.000 0.208 250 K C 0.301 176.833 176.600 -0.114 0.000 1.047 250 K CA 1.026 57.242 56.287 -0.119 0.000 0.928 250 K CB -1.050 31.393 32.500 -0.095 0.000 0.716 250 K HN 0.340 nan 8.250 nan 0.000 0.446 251 T N 4.188 118.676 114.554 -0.109 0.000 2.784 251 T HA 0.161 4.511 4.350 0.000 0.000 0.291 251 T C -2.434 172.195 174.700 -0.120 0.000 0.942 251 T CA -1.208 60.832 62.100 -0.101 0.000 1.161 251 T CB 0.962 69.776 68.868 -0.090 0.000 0.885 251 T HN 0.169 nan 8.240 nan 0.000 0.534 252 P HA 0.362 nan 4.420 nan 0.000 0.275 252 P C -0.553 176.692 177.300 -0.091 0.000 1.227 252 P CA -0.388 62.650 63.100 -0.103 0.000 0.781 252 P CB 0.491 32.149 31.700 -0.070 0.000 0.906 253 I N 1.249 121.761 120.570 -0.097 0.000 2.406 253 I HA 0.482 4.652 4.170 0.000 0.000 0.290 253 I C 0.343 176.517 176.117 0.095 0.000 0.999 253 I CA -1.277 59.986 61.300 -0.061 0.000 1.124 253 I CB 1.854 39.680 38.000 -0.289 0.000 1.289 253 I HN 0.267 nan 8.210 nan 0.000 0.441 254 A N 4.254 127.151 122.820 0.128 0.000 2.520 254 A HA 0.441 4.761 4.320 0.000 0.000 0.245 254 A C 0.412 178.140 177.584 0.240 0.000 1.072 254 A CA 0.058 52.191 52.037 0.161 0.000 0.761 254 A CB -0.235 18.849 19.000 0.140 0.000 1.004 254 A HN 0.758 nan 8.150 nan 0.000 0.499 255 T N 1.857 116.514 114.554 0.173 0.000 2.770 255 T HA 0.782 5.132 4.350 0.000 0.000 0.283 255 T C -0.226 174.583 174.700 0.181 0.000 0.988 255 T CA -0.963 61.222 62.100 0.141 0.000 0.957 255 T CB 1.269 70.092 68.868 -0.076 0.000 0.930 255 T HN 0.677 nan 8.240 nan 0.000 0.443 256 R N 1.236 121.853 120.500 0.194 0.000 2.869 256 R HA 0.931 5.271 4.340 0.000 0.000 0.263 256 R C -0.011 176.402 176.300 0.188 0.000 1.066 256 R CA -0.559 55.611 56.100 0.117 0.000 0.960 256 R CB 1.731 32.080 30.300 0.082 0.000 1.221 256 R HN 1.307 nan 8.270 nan 0.000 0.474 257 G N 0.919 109.774 108.800 0.092 0.000 2.375 257 G HA2 -0.086 3.874 3.960 0.000 0.000 0.663 257 G HA3 -0.086 3.874 3.960 0.000 0.000 0.663 257 G C -1.712 173.177 174.900 -0.018 0.000 1.391 257 G CA -1.032 44.123 45.100 0.092 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.273 118.385 118.700 -0.070 0.000 2.400 258 N HA 0.757 5.497 4.740 0.000 0.000 0.288 258 N C 0.301 175.742 175.510 -0.115 0.000 1.024 258 N CA 0.473 53.440 53.050 -0.138 0.000 0.894 258 N CB 2.011 40.440 38.487 -0.097 0.000 1.173 258 N HN 1.119 nan 8.380 nan 0.000 0.487 259 G N -0.196 108.506 108.800 -0.164 0.000 2.617 259 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 259 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 259 G C -1.034 173.824 174.900 -0.071 0.000 1.360 259 G CA -0.392 44.656 45.100 -0.086 0.000 0.983 259 G HN 0.391 nan 8.290 nan 0.000 0.496 260 S N -0.106 115.556 115.700 -0.064 0.000 2.532 260 S HA 0.849 5.319 4.470 0.000 0.000 0.301 260 S C -1.113 173.451 174.600 -0.059 0.000 1.083 260 S CA -0.547 57.579 58.200 -0.124 0.000 1.025 260 S CB 1.339 64.417 63.200 -0.203 0.000 1.056 260 S HN 0.866 nan 8.310 nan 0.000 0.494 261 Y N -0.858 119.305 120.300 -0.228 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 261 Y C -2.038 173.726 175.900 -0.226 0.000 1.129 261 Y CA -1.724 56.239 58.100 -0.228 0.000 1.040 261 Y CB 0.488 38.905 38.460 -0.071 0.000 1.310 261 Y HN 0.403 nan 8.280 nan 0.000 0.460 262 F N 2.443 122.495 119.950 0.169 0.000 2.421 262 F HA 0.523 5.050 4.527 0.000 0.000 0.337 262 F C 0.991 176.904 175.800 0.189 0.000 1.105 262 F CA -1.093 56.952 58.000 0.075 0.000 1.049 262 F CB 1.455 40.484 39.000 0.049 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.225 121.976 120.570 0.302 0.000 2.333 263 I HA -0.122 4.048 4.170 0.000 0.000 0.246 263 I C 1.076 177.291 176.117 0.164 0.000 1.106 263 I CA 1.000 62.445 61.300 0.241 0.000 1.411 263 I CB -0.121 37.957 38.000 0.129 0.000 1.082 263 I HN 0.482 nan 8.210 nan 0.000 0.420 264 K N 0.000 120.466 120.400 0.110 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.037 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543