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 2x54_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 2.668 123.225 120.570 -0.021 0.000 2.339 3 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 3 I C 0.194 176.273 176.117 -0.064 0.000 0.994 3 I CA -0.884 60.396 61.300 -0.034 0.000 1.191 3 I CB 1.582 39.546 38.000 -0.060 0.000 1.343 3 I HN 0.393 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 -0.961 175.437 176.600 -0.336 0.000 1.033 4 K CA -0.549 55.636 56.287 -0.170 0.000 0.884 4 K CB 1.275 33.742 32.500 -0.053 0.000 1.107 4 K HN 0.535 nan 8.250 nan 0.000 0.460 5 N N 2.358 120.753 118.700 -0.509 0.000 2.438 5 N HA 0.307 5.047 4.740 -0.000 0.000 0.282 5 N C -0.043 175.121 175.510 -0.577 0.000 1.037 5 N CA -0.308 52.414 53.050 -0.547 0.000 0.942 5 N CB 0.747 38.544 38.487 -1.149 0.000 1.136 5 N HN 0.365 nan 8.380 nan 0.000 0.481 6 F N -0.517 119.551 119.950 0.197 0.000 2.522 6 F HA 0.152 4.678 4.527 -0.000 0.000 0.275 6 F C 1.381 177.237 175.800 0.093 0.000 0.890 6 F CA -0.074 58.015 58.000 0.148 0.000 1.157 6 F CB -0.002 39.040 39.000 0.070 0.000 1.117 6 F HN 0.248 nan 8.300 nan 0.000 0.787 7 T N 2.600 117.192 114.554 0.064 0.000 4.320 7 T HA 0.249 4.599 4.350 -0.000 0.000 0.221 7 T C -0.943 173.332 174.700 -0.708 0.000 0.896 7 T CA 0.529 62.469 62.100 -0.267 0.000 0.928 7 T CB -1.621 67.062 68.868 -0.307 0.000 1.369 7 T HN -0.115 nan 8.240 nan 0.000 0.836 8 F N 0.627 120.563 119.950 -0.025 0.000 2.613 8 F HA 0.516 5.043 4.527 -0.000 0.000 0.310 8 F C -0.115 175.796 175.800 0.186 0.000 1.085 8 F CA -2.433 55.547 58.000 -0.033 0.000 0.945 8 F CB 1.288 40.042 39.000 -0.410 0.000 1.298 8 F HN 0.274 nan 8.300 nan 0.000 0.455 9 F N 0.663 120.784 119.950 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 -0.202 57.950 58.000 0.253 0.000 1.262 9 F CB 0.728 39.819 39.000 0.152 0.000 1.146 9 F HN 0.274 nan 8.300 nan 0.000 0.578 10 S N 6.972 122.726 115.700 0.090 0.000 2.434 10 S HA 0.249 4.719 4.470 -0.000 0.000 0.318 10 S C -1.767 172.705 174.600 -0.214 0.000 1.062 10 S CA -0.867 57.245 58.200 -0.148 0.000 1.116 10 S CB 1.084 64.257 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 1.133 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 -1.829 116.818 118.700 -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 0.190 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 -0.702 114.984 115.700 -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 -0.034 0.000 1.247 13 S CA 1.724 59.924 58.200 -0.001 0.000 0.961 13 S CB -1.697 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 -3.518 110.977 114.554 -0.098 0.000 2.992 14 T HA 0.299 4.649 4.350 -0.000 0.000 0.255 14 T C 1.099 175.674 174.700 -0.208 0.000 0.938 14 T CA 0.407 62.439 62.100 -0.114 0.000 0.895 14 T CB 0.132 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 1.757 121.731 120.200 -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 -0.850 0.000 1.011 15 E CA 1.411 57.348 56.400 -0.771 0.000 0.815 15 E CB -0.266 28.698 29.700 -1.227 0.000 0.755 15 E HN 0.656 nan 8.360 nan 0.000 0.451 16 F N 0.927 120.830 119.950 -0.078 0.000 2.449 16 F HA 0.319 4.846 4.527 -0.000 0.000 0.344 16 F C -2.193 173.612 175.800 0.008 0.000 1.180 16 F CA -2.907 55.044 58.000 -0.081 0.000 1.209 16 F CB 0.474 39.436 39.000 -0.064 0.000 1.440 16 F HN -0.153 nan 8.300 nan 0.000 0.526 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 -0.164 63.037 63.100 0.168 0.000 0.776 17 P CB 2.372 34.134 31.700 0.104 0.000 0.888 18 V N 2.993 123.073 119.914 0.277 0.000 2.350 18 V HA 0.654 4.774 4.120 -0.000 0.000 0.276 18 V C 0.299 176.476 176.094 0.137 0.000 1.028 18 V CA -0.174 62.306 62.300 0.300 0.000 0.860 18 V CB 0.459 32.429 31.823 0.245 0.000 0.990 18 V HN 0.705 nan 8.190 nan 0.000 0.453 19 G N 4.349 113.205 108.800 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 0.981 175.857 174.900 -0.041 0.000 1.189 19 G CA 0.107 45.225 45.100 0.029 0.000 0.881 19 G HN 1.390 nan 8.290 nan 0.000 0.535 20 S N 0.517 116.213 115.700 -0.008 0.000 2.399 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 20 S C 1.966 176.542 174.600 -0.040 0.000 1.022 20 S CA 1.432 59.629 58.200 -0.006 0.000 0.983 20 S CB -0.342 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 2.843 121.516 118.700 -0.046 0.000 2.270 21 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 21 N C 1.066 176.489 175.510 -0.144 0.000 1.016 21 N CA 1.518 54.538 53.050 -0.051 0.000 0.870 21 N CB -1.129 37.346 38.487 -0.018 0.000 0.979 21 N HN 0.633 nan 8.380 nan 0.000 0.431 22 N N 0.767 119.308 118.700 -0.263 0.000 2.142 22 N HA -0.084 4.656 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 1.251 54.005 53.050 -0.492 0.000 0.852 22 N CB -0.072 37.822 38.487 -0.990 0.000 0.998 22 N HN 0.148 nan 8.380 nan 0.000 0.424 23 D N 0.031 120.191 120.400 -0.400 0.000 2.144 23 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 23 D C 2.120 178.009 176.300 -0.685 0.000 0.978 23 D CA 0.818 54.447 54.000 -0.618 0.000 0.833 23 D CB -0.656 39.839 40.800 -0.509 0.000 0.961 23 D HN 0.318 nan 8.370 nan 0.000 0.470 24 G N 0.996 109.631 108.800 -0.275 0.000 2.459 24 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 24 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 24 G C 1.627 176.471 174.900 -0.092 0.000 1.183 24 G CA 0.844 45.901 45.100 -0.071 0.000 0.776 24 G HN 0.269 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 1.099 57.325 56.287 -0.103 0.000 0.931 25 K CB -0.330 32.118 32.500 -0.087 0.000 0.714 25 K HN 0.296 nan 8.250 nan 0.000 0.440 26 L N 0.468 121.560 121.223 -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 56.538 54.840 -0.191 0.000 0.749 26 L CB -0.648 41.218 42.059 -0.323 0.000 0.890 26 L HN 0.108 nan 8.230 nan 0.000 0.431 27 Y N -0.445 119.826 120.300 -0.047 0.000 2.181 27 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 27 Y C 2.598 178.467 175.900 -0.052 0.000 1.146 27 Y CA 1.487 59.562 58.100 -0.041 0.000 1.164 27 Y CB -1.042 37.404 38.460 -0.024 0.000 0.982 27 Y HN 0.224 nan 8.280 nan 0.000 0.515 28 M N -1.091 118.551 119.600 0.070 0.000 2.108 28 M HA -0.275 4.205 4.480 -0.000 0.000 0.261 28 M C 2.160 178.443 176.300 -0.029 0.000 1.066 28 M CA 1.849 57.131 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 -0.272 119.316 119.600 -0.020 0.000 2.175 29 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 29 M C 2.041 178.343 176.300 0.003 0.000 1.063 29 M CA 1.367 56.658 55.300 -0.015 0.000 1.119 29 M CB -0.343 32.246 32.600 -0.018 0.000 1.377 29 M HN 0.262 nan 8.290 nan 0.000 0.415 30 L N -1.111 120.129 121.223 0.028 0.000 2.046 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 30 L C 2.545 179.424 176.870 0.015 0.000 1.077 30 L CA 1.336 56.195 54.840 0.032 0.000 0.747 30 L CB -0.783 41.317 42.059 0.069 0.000 0.896 30 L HN 0.293 nan 8.230 nan 0.000 0.432 31 T N -1.119 113.443 114.554 0.013 0.000 3.067 31 T HA 0.129 4.478 4.350 -0.000 0.000 0.257 31 T C 1.049 175.741 174.700 -0.014 0.000 1.105 31 T CA 0.725 62.822 62.100 -0.005 0.000 1.104 31 T CB -0.128 68.734 68.868 -0.011 0.000 0.925 31 T HN 0.597 nan 8.240 nan 0.000 0.498 32 G N 2.733 111.523 108.800 -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 -0.123 174.757 174.900 -0.033 0.000 1.096 32 G CA 0.478 45.564 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 -0.227 175.999 176.300 -0.123 0.000 1.153 33 M CA -0.909 54.350 55.300 -0.069 0.000 0.951 33 M CB 1.957 34.519 32.600 -0.064 0.000 1.705 33 M HN 0.143 nan 8.290 nan 0.000 0.451 34 D N 1.075 121.410 120.400 -0.109 0.000 2.588 34 D HA 0.238 4.878 4.640 -0.000 0.000 0.268 34 D C -0.049 176.139 176.300 -0.186 0.000 1.176 34 D CA -0.319 53.590 54.000 -0.151 0.000 1.080 34 D CB 0.161 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 -1.114 119.206 120.300 0.034 0.000 2.529 35 Y HA 0.200 4.750 4.550 -0.000 0.000 0.290 35 Y C 1.625 177.552 175.900 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 -1.076 119.507 120.500 0.140 0.000 2.468 36 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 36 R C 0.435 176.778 176.300 0.072 0.000 0.963 36 R CA 0.201 56.364 56.100 0.104 0.000 1.083 36 R CB 0.584 30.935 30.300 0.084 0.000 1.200 36 R HN 0.016 nan 8.270 nan 0.000 0.541 37 T N 0.065 114.652 114.554 0.056 0.000 2.804 37 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 37 T C -1.450 173.270 174.700 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 70.251 68.868 0.014 0.000 1.291 37 T HN 0.082 nan 8.240 nan 0.000 0.523 38 I N -0.648 119.931 120.570 0.015 0.000 3.264 38 I HA 0.754 4.923 4.170 -0.000 0.000 0.315 38 I C -1.539 174.549 176.117 -0.047 0.000 1.154 38 I CA -1.301 59.990 61.300 -0.016 0.000 0.962 38 I CB 1.908 39.898 38.000 -0.017 0.000 1.265 38 I HN 0.520 nan 8.210 nan 0.000 0.463 39 R N 2.554 123.001 120.500 -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 -0.174 0.000 0.958 39 R CA -0.636 55.402 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 2.316 122.710 120.500 -0.176 0.000 2.604 40 R HA 0.413 4.753 4.340 -0.000 0.000 0.281 40 R C -1.509 174.630 176.300 -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 4.597 124.745 120.400 -0.420 0.000 2.393 42 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 42 D C 0.261 176.409 176.300 -0.254 0.000 1.192 42 D CA -0.101 53.766 54.000 -0.222 0.000 0.882 42 D CB 0.228 40.995 40.800 -0.056 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.837 123.147 121.300 0.017 0.000 2.402 43 W HA -0.111 4.549 4.660 -0.000 0.000 0.286 43 W C 1.082 177.611 176.519 0.017 0.000 1.221 43 W CA 0.157 57.510 57.345 0.014 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 -1.270 114.553 115.700 0.204 0.000 2.570 44 S HA 0.561 5.030 4.470 -0.000 0.000 0.286 44 S C -0.367 174.280 174.600 0.079 0.000 1.099 44 S CA -1.047 57.227 58.200 0.123 0.000 0.913 44 S CB 1.773 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 3.334 119.061 115.700 0.046 0.000 2.533 45 S HA 0.313 4.783 4.470 -0.000 0.000 0.282 45 S C -2.268 172.338 174.600 0.010 0.000 1.304 45 S CA -0.406 57.807 58.200 0.022 0.000 1.063 45 S CB -0.248 62.956 63.200 0.006 0.000 0.881 45 S HN 0.592 nan 8.310 nan 0.000 0.493 46 P HA 0.206 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 -0.169 62.866 63.100 -0.108 0.000 0.780 46 P CB 0.377 31.916 31.700 -0.268 0.000 0.898 47 L N 3.000 124.152 121.223 -0.118 0.000 2.322 47 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 47 L C 0.200 177.009 176.870 -0.100 0.000 1.014 47 L CA -0.712 54.079 54.840 -0.082 0.000 0.815 47 L CB 1.155 43.187 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 0.404 5.144 4.740 -0.000 0.000 0.275 48 N C -0.561 174.919 175.510 -0.049 0.000 1.019 48 N CA -0.325 52.680 53.050 -0.075 0.000 0.941 48 N CB 1.854 40.299 38.487 -0.070 0.000 1.123 48 N HN 0.573 nan 8.380 nan 0.000 0.486 49 T N -1.010 113.519 114.554 -0.042 0.000 2.965 49 T HA 0.701 5.051 4.350 -0.000 0.000 0.306 49 T C 0.491 175.177 174.700 -0.023 0.000 0.991 49 T CA -0.343 61.740 62.100 -0.027 0.000 1.001 49 T CB 1.535 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 3.514 126.322 122.820 -0.020 0.000 5.483 50 A HA -0.185 4.135 4.320 -0.000 0.000 0.309 50 A C 0.555 178.127 177.584 -0.020 0.000 1.898 50 A CA 1.005 53.032 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 1.123 nan 8.150 nan 0.000 0.380 51 L N 1.695 122.909 121.223 -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 41.096 42.059 -0.009 0.000 1.556 51 L HN 0.491 nan 8.230 nan 0.000 0.423 52 N N 0.230 118.917 118.700 -0.023 0.000 2.405 52 N HA 0.356 5.095 4.740 -0.000 0.000 0.274 52 N C -1.566 173.910 175.510 -0.056 0.000 1.170 52 N CA -0.403 52.633 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 1.356 121.224 119.914 -0.078 0.000 2.444 53 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 53 V C -0.674 175.291 176.094 -0.216 0.000 1.022 53 V CA -0.436 61.748 62.300 -0.193 0.000 0.850 53 V CB 1.603 33.252 31.823 -0.289 0.000 0.992 53 V HN 0.679 nan 8.190 nan 0.000 0.426 54 Q N 5.614 125.284 119.800 -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 0.174 58.322 58.100 0.080 0.000 1.278 55 Y CB 0.942 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 -1.368 113.275 114.554 0.148 0.000 2.770 56 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 56 T C 0.637 175.422 174.700 0.141 0.000 1.039 56 T CA 1.189 63.358 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 -2.037 173.634 175.510 0.268 0.000 1.352 57 N CA -0.238 52.942 53.050 0.217 0.000 0.760 57 N CB 1.273 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 1.032 115.697 114.554 0.185 0.000 2.824 58 T HA 0.506 4.856 4.350 -0.000 0.000 0.282 58 T C -0.468 174.201 174.700 -0.052 0.000 0.993 58 T CA -0.331 61.796 62.100 0.044 0.000 0.967 58 T CB 1.176 70.052 68.868 0.014 0.000 0.960 58 T HN 0.201 nan 8.240 nan 0.000 0.441 59 S N 2.761 118.411 115.700 -0.084 0.000 2.489 59 S HA 0.707 5.177 4.470 -0.000 0.000 0.291 59 S C -0.378 173.924 174.600 -0.496 0.000 1.151 59 S CA -0.663 57.400 58.200 -0.229 0.000 1.082 59 S CB 0.512 63.855 63.200 0.238 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.669 122.702 120.570 -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 60.085 61.300 -0.961 0.000 1.048 60 I CB 1.935 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 4.864 125.166 120.570 -0.446 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 60.834 61.300 -0.184 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 4.260 127.117 122.820 0.062 0.000 2.353 62 A HA 0.682 5.002 4.320 -0.000 0.000 0.299 62 A C 0.587 178.286 177.584 0.192 0.000 1.089 62 A CA -0.112 52.016 52.037 0.152 0.000 0.736 62 A CB 1.219 20.382 19.000 0.271 0.000 1.195 62 A HN 1.101 nan 8.150 nan 0.000 0.447 63 G N 1.264 110.151 108.800 0.144 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 1.302 46.499 45.100 0.162 0.000 0.824 63 G HN 2.834 nan 8.290 nan 0.000 0.504 64 G N -1.769 107.078 108.800 0.078 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 0.878 46.070 45.100 0.154 0.000 0.659 64 G HN 1.051 nan 8.290 nan 0.000 0.533 65 R N -0.340 120.300 120.500 0.234 0.000 2.229 65 R HA 0.478 4.818 4.340 -0.000 0.000 0.328 65 R C -0.510 175.970 176.300 0.300 0.000 1.009 65 R CA -1.031 55.239 56.100 0.284 0.000 0.864 65 R CB 0.794 31.252 30.300 0.263 0.000 1.085 65 R HN 0.325 nan 8.270 nan 0.000 0.453 66 Y N 4.663 125.054 120.300 0.152 0.000 2.313 66 Y HA 0.448 4.998 4.550 -0.000 0.000 0.332 66 Y C -0.767 175.226 175.900 0.154 0.000 1.071 66 Y CA -0.671 57.444 58.100 0.024 0.000 1.169 66 Y CB 0.603 39.040 38.460 -0.038 0.000 1.192 66 Y HN 0.561 nan 8.280 nan 0.000 0.487 67 F N 1.710 121.271 119.950 -0.648 0.000 2.668 67 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 67 F C -1.735 173.693 175.800 -0.620 0.000 1.117 67 F CA -1.306 56.409 58.000 -0.476 0.000 0.951 67 F CB 1.403 40.274 39.000 -0.215 0.000 1.323 67 F HN 0.370 nan 8.300 nan 0.000 0.451 68 E N 2.115 122.227 120.200 -0.146 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 -0.923 55.406 56.400 -0.118 0.000 0.764 68 E CB 2.890 32.575 29.700 -0.025 0.000 1.169 68 E HN 0.594 nan 8.360 nan 0.000 0.413 69 L N 4.224 125.461 121.223 0.024 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 -0.423 54.466 54.840 0.082 0.000 0.829 69 L CB 0.141 42.227 42.059 0.045 0.000 1.211 69 L HN 0.357 nan 8.230 nan 0.000 0.427 70 L N 4.166 125.453 121.223 0.106 0.000 2.318 70 L HA 0.370 4.710 4.340 -0.000 0.000 0.277 70 L C 0.061 176.989 176.870 0.097 0.000 1.008 70 L CA -0.579 54.321 54.840 0.099 0.000 0.846 70 L CB 0.900 43.004 42.059 0.074 0.000 1.220 70 L HN 0.654 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 -0.532 37.993 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 56.138 56.400 0.172 0.000 0.760 72 E CB 0.906 30.720 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 0.448 4.798 4.350 -0.000 0.000 0.286 73 T C -0.597 174.179 174.700 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 2.680 122.674 119.914 0.132 0.000 2.409 74 V HA 0.654 4.774 4.120 -0.000 0.000 0.291 74 V C 0.407 176.541 176.094 0.068 0.000 1.020 74 V CA -1.204 61.173 62.300 0.129 0.000 0.848 74 V CB 1.289 33.236 31.823 0.207 0.000 0.990 74 V HN 1.095 nan 8.190 nan 0.000 0.430 75 A N 6.354 129.206 122.820 0.053 0.000 2.401 75 A HA 0.762 5.082 4.320 -0.000 0.000 0.259 75 A C -0.421 177.181 177.584 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 1.431 122.662 121.223 0.014 0.000 2.322 76 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 76 L C 0.412 177.286 176.870 0.007 0.000 1.012 76 L CA -0.841 54.004 54.840 0.009 0.000 0.815 76 L CB 1.625 43.679 42.059 -0.008 0.000 1.295 76 L HN 0.764 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 0.426 4.746 4.320 -0.000 0.000 0.279 77 K C 0.055 176.656 176.600 0.001 0.000 1.027 77 K CA -0.382 55.910 56.287 0.009 0.000 0.932 77 K CB 1.280 33.791 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.503 111.303 108.800 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 -0.216 44.881 45.100 -0.004 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.068 119.327 120.400 -0.007 0.000 2.686 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 79 D C 0.257 176.555 176.300 -0.004 0.000 1.160 79 D CA 1.565 55.561 54.000 -0.006 0.000 0.645 79 D CB -0.774 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 0.635 5.104 4.470 -0.000 0.000 0.273 80 S C -0.652 173.930 174.600 -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 2.888 122.783 119.914 -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 61.549 62.300 -0.129 0.000 0.866 81 V CB 0.310 32.056 31.823 -0.127 0.000 1.019 81 V HN 0.738 nan 8.190 nan 0.000 0.468 82 N N 4.170 122.753 118.700 -0.196 0.000 2.422 82 N HA 0.441 5.181 4.740 -0.000 0.000 0.266 82 N C -1.146 174.219 175.510 -0.242 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 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.513 122.818 120.300 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 -0.046 0.000 0.970 83 Y CA -0.871 57.202 58.100 -0.046 0.000 1.204 83 Y CB 0.478 38.961 38.460 0.038 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.691 125.161 120.570 -0.166 0.000 2.396 84 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 84 I C -0.089 175.776 176.117 -0.421 0.000 1.056 84 I CA -0.538 60.603 61.300 -0.266 0.000 1.365 84 I CB -0.272 37.450 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 -0.061 175.430 175.328 0.273 0.000 1.152 85 H CA -0.648 55.464 56.048 0.106 0.000 1.202 85 H CB 1.792 31.606 29.762 0.087 0.000 1.562 85 H HN 0.720 nan 8.280 nan 0.000 0.515 86 A N 2.868 125.981 122.820 0.487 0.000 2.276 86 A HA 0.404 4.724 4.320 -0.000 0.000 0.316 86 A C -0.562 177.139 177.584 0.195 0.000 1.229 86 A CA -0.833 51.404 52.037 0.334 0.000 0.851 86 A CB 0.147 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 2.500 121.244 118.700 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 52.954 53.050 0.031 0.000 0.903 87 N CB 1.871 40.370 38.487 0.021 0.000 1.218 87 N HN 0.554 nan 8.380 nan 0.000 0.487 88 I N 1.158 121.711 120.570 -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 -0.555 60.712 61.300 -0.055 0.000 1.163 88 I CB 1.395 39.380 38.000 -0.025 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 6.983 127.357 120.400 -0.043 0.000 2.454 89 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 89 D C 0.649 176.933 176.300 -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 2.334 179.200 176.870 -0.008 0.000 1.134 90 L CA 1.319 56.154 54.840 -0.009 0.000 0.807 90 L CB -0.484 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 -3.970 110.578 114.554 -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 0.385 62.480 62.100 -0.008 0.000 1.128 91 T CB -0.099 68.763 68.868 -0.009 0.000 0.891 91 T HN 0.137 nan 8.240 nan 0.000 0.492 92 Q N 1.924 121.715 119.800 -0.014 0.000 3.026 92 Q HA 0.241 4.581 4.340 -0.000 0.000 0.258 92 Q C 1.132 177.124 176.000 -0.014 0.000 1.388 92 Q CA 0.021 55.815 55.803 -0.015 0.000 1.000 92 Q CB 0.066 28.791 28.738 -0.022 0.000 1.634 92 Q HN 0.430 nan 8.270 nan 0.000 0.571 93 T N 0.877 115.427 114.554 -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 64.133 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 1.222 124.040 122.820 -0.003 0.000 1.930 94 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 94 A C 1.161 178.740 177.584 -0.008 0.000 1.176 94 A CA 0.742 52.778 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 -0.236 118.453 118.700 -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 52.164 53.050 -0.033 0.000 0.780 95 N CB 1.440 39.911 38.487 -0.026 0.000 1.191 95 N HN 0.220 nan 8.380 nan 0.000 0.511 96 P HA -0.012 nan 4.420 nan 0.000 0.225 96 P C 0.429 177.651 177.300 -0.131 0.000 1.156 96 P CA 0.644 63.699 63.100 -0.076 0.000 0.787 96 P CB 0.743 32.409 31.700 -0.057 0.000 0.802 97 V N 0.709 120.503 119.914 -0.201 0.000 2.513 97 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 97 V C 0.299 176.267 176.094 -0.210 0.000 1.035 97 V CA -0.422 61.683 62.300 -0.325 0.000 0.889 97 V CB 1.595 32.980 31.823 -0.732 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.658 120.265 115.700 -0.155 0.000 2.564 98 S HA 0.816 5.286 4.470 -0.000 0.000 0.274 98 S C -1.267 173.332 174.600 -0.001 0.000 1.124 98 S CA -0.893 57.270 58.200 -0.060 0.000 0.869 98 S CB 1.674 64.855 63.200 -0.031 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.276 123.533 121.223 0.057 0.000 2.331 99 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 99 L C -0.025 176.916 176.870 0.118 0.000 1.022 99 L CA -0.656 54.266 54.840 0.136 0.000 0.812 99 L CB 2.093 44.265 42.059 0.188 0.000 1.257 99 L HN 1.017 nan 8.230 nan 0.000 0.435 100 S N 0.818 116.604 115.700 0.143 0.000 2.569 100 S HA 0.851 5.321 4.470 -0.000 0.000 0.280 100 S C -0.869 173.817 174.600 0.143 0.000 1.111 100 S CA -0.819 57.445 58.200 0.107 0.000 0.887 100 S CB 2.166 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 1.733 124.619 122.820 0.109 0.000 2.273 101 A HA 0.734 5.054 4.320 -0.000 0.000 0.315 101 A C -0.231 177.422 177.584 0.116 0.000 1.256 101 A CA -0.628 51.478 52.037 0.115 0.000 0.851 101 A CB 0.359 19.403 19.000 0.072 0.000 1.172 101 A HN 0.833 nan 8.150 nan 0.000 0.508 102 E N 0.842 121.158 120.200 0.193 0.000 2.299 102 E HA 0.383 4.732 4.350 -0.000 0.000 0.265 102 E C 0.650 177.393 176.600 0.238 0.000 0.911 102 E CA -0.246 56.245 56.400 0.152 0.000 0.789 102 E CB 1.552 31.271 29.700 0.032 0.000 1.246 102 E HN 0.665 nan 8.360 nan 0.000 0.427 103 T N -1.865 112.780 114.554 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 0.098 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 0.863 123.686 122.820 0.006 0.000 2.593 104 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 104 A C -0.994 176.248 177.584 -0.569 0.000 1.126 104 A CA -0.946 50.834 52.037 -0.428 0.000 0.695 104 A CB 0.879 19.748 19.000 -0.219 0.000 1.290 104 A HN 0.125 nan 8.150 nan 0.000 0.414 105 N N 1.476 119.672 118.700 -0.841 0.000 2.415 105 N HA 0.078 4.818 4.740 -0.000 0.000 0.250 105 N C -0.730 174.769 175.510 -0.020 0.000 1.127 105 N CA 0.007 52.857 53.050 -0.333 0.000 0.945 105 N CB 0.040 38.342 38.487 -0.307 0.000 1.196 105 N HN 0.487 nan 8.380 nan 0.000 0.499 106 N N 1.473 120.342 118.700 0.283 0.000 2.320 106 N HA 0.036 4.776 4.740 -0.000 0.000 0.237 106 N C -0.584 175.014 175.510 0.147 0.000 1.129 106 N CA -0.094 53.014 53.050 0.098 0.000 0.854 106 N CB 0.245 38.669 38.487 -0.104 0.000 1.083 106 N HN 0.294 nan 8.380 nan 0.000 0.504 107 S N 1.871 117.689 115.700 0.197 0.000 2.544 107 S HA -0.020 4.450 4.470 -0.000 0.000 0.290 107 S C 1.398 176.051 174.600 0.089 0.000 1.276 107 S CA -0.233 58.060 58.200 0.155 0.000 1.075 107 S CB 0.382 63.648 63.200 0.110 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.777 120.525 118.700 0.079 0.000 2.250 108 N HA 0.142 4.882 4.740 -0.000 0.000 0.190 108 N C 0.988 176.521 175.510 0.039 0.000 1.116 108 N CA 0.446 53.521 53.050 0.042 0.000 0.881 108 N CB -0.372 38.126 38.487 0.018 0.000 1.006 108 N HN 0.772 nan 8.380 nan 0.000 0.491 109 G N 0.273 109.116 108.800 0.072 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 -0.244 174.649 174.900 -0.012 0.000 1.021 109 G CA 0.485 45.643 45.100 0.097 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.969 120.835 119.914 -0.081 0.000 2.485 110 V HA 0.139 4.259 4.120 -0.000 0.000 0.287 110 V C 0.881 176.653 176.094 -0.536 0.000 1.022 110 V CA 0.080 62.259 62.300 -0.201 0.000 1.067 110 V CB 1.416 33.169 31.823 -0.116 0.000 0.967 110 V HN 0.412 nan 8.190 nan 0.000 0.479 111 D N 5.183 125.198 120.400 -0.643 0.000 2.455 111 D HA 0.077 4.716 4.640 -0.000 0.000 0.234 111 D C 1.176 177.173 176.300 -0.505 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 -0.485 0.000 1.072 111 D HN 0.604 nan 8.370 nan 0.000 0.514 112 I N 0.278 120.590 120.570 -0.429 0.000 2.928 112 I HA -0.028 4.142 4.170 -0.000 0.000 0.266 112 I C 1.079 177.185 176.117 -0.019 0.000 1.234 112 I CA 0.286 61.513 61.300 -0.121 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 1.404 120.131 118.700 0.045 0.000 2.424 113 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 113 N C 0.989 176.522 175.510 0.039 0.000 1.060 113 N CA 0.558 53.657 53.050 0.082 0.000 0.901 113 N CB -0.076 38.506 38.487 0.158 0.000 0.979 113 N HN 0.527 nan 8.380 nan 0.000 0.451 114 N N -0.523 118.185 118.700 0.013 0.000 2.317 114 N HA 0.129 4.869 4.740 -0.000 0.000 0.199 114 N C 0.759 176.261 175.510 -0.013 0.000 1.145 114 N CA 0.288 53.343 53.050 0.008 0.000 0.882 114 N CB 1.765 40.265 38.487 0.022 0.000 1.113 114 N HN 0.093 nan 8.380 nan 0.000 0.486 115 G N -0.008 108.768 108.800 -0.041 0.000 2.921 115 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 115 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 115 G C -0.828 174.043 174.900 -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 58.566 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 2.602 nan 8.310 nan 0.000 0.552 117 G N -0.897 107.878 108.800 -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 -0.043 0.000 0.961 117 G HN 1.322 nan 8.290 nan 0.000 0.616 118 V N 0.907 120.801 119.914 -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 1.274 33.084 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 -0.075 176.834 176.870 0.065 0.000 1.078 119 L CA 0.305 55.162 54.840 0.029 0.000 0.815 119 L CB 0.461 42.558 42.059 0.064 0.000 1.162 119 L HN 0.575 nan 8.230 nan 0.000 0.435 120 K N 4.789 125.243 120.400 0.089 0.000 2.323 120 K HA 0.675 4.995 4.320 -0.000 0.000 0.259 120 K C -1.635 175.094 176.600 0.215 0.000 0.947 120 K CA -0.748 55.626 56.287 0.145 0.000 0.819 120 K CB 2.519 35.075 32.500 0.094 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 3.604 123.680 119.914 0.269 0.000 2.612 121 V HA 0.204 4.324 4.120 -0.000 0.000 0.301 121 V C -1.010 175.187 176.094 0.173 0.000 1.059 121 V CA -0.813 61.619 62.300 0.220 0.000 0.886 121 V CB 1.460 33.397 31.823 0.189 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.130 126.404 119.300 -0.044 0.000 2.585 122 C HA 0.531 4.991 4.460 -0.000 0.000 0.406 122 C C 1.137 176.112 174.990 -0.025 0.000 1.312 122 C CA 0.210 59.030 59.018 -0.329 0.000 1.924 122 C CB -0.537 26.918 27.740 -0.476 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.721 121.606 119.950 -0.108 0.000 2.789 123 F HA 0.535 5.061 4.527 -0.000 0.000 0.320 123 F C -0.030 175.744 175.800 -0.043 0.000 1.079 123 F CA -0.353 57.608 58.000 -0.065 0.000 1.205 123 F CB -0.015 38.941 39.000 -0.074 0.000 1.046 123 F HN 0.349 nan 8.300 nan 0.000 0.586 124 D N 0.863 120.953 120.400 -0.517 0.000 2.756 124 D HA 0.535 5.175 4.640 -0.000 0.000 0.226 124 D C -1.179 174.953 176.300 -0.280 0.000 1.186 124 D CA -0.237 53.575 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 1.721 122.164 120.570 -0.211 0.000 2.411 125 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 125 I C -0.661 175.318 176.117 -0.231 0.000 1.012 125 I CA -0.865 60.249 61.300 -0.310 0.000 1.119 125 I CB 1.862 39.662 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 2.378 126 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 126 V C 0.202 176.206 176.094 -0.149 0.000 1.016 126 V CA -0.426 61.783 62.300 -0.151 0.000 0.840 126 V CB 1.583 33.341 31.823 -0.108 0.000 0.994 126 V HN 0.686 nan 8.190 nan 0.000 0.431 127 T N 3.991 118.472 114.554 -0.122 0.000 2.837 127 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 127 T C 0.362 175.022 174.700 -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 -0.489 114.034 114.554 -0.052 0.000 2.942 128 T HA 0.777 5.127 4.350 -0.000 0.000 0.289 128 T C 0.375 175.059 174.700 -0.027 0.000 1.044 128 T CA -0.854 61.223 62.100 -0.038 0.000 1.023 128 T CB 1.635 70.484 68.868 -0.032 0.000 1.123 128 T HN 0.567 nan 8.240 nan 0.000 0.512 129 S N -0.082 115.604 115.700 -0.022 0.000 2.667 129 S HA 0.648 5.117 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 -0.286 57.904 58.200 -0.016 0.000 0.992 129 S CB 0.350 63.541 63.200 -0.016 0.000 1.269 129 S HN 1.142 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 1.053 46.149 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 0.974 175.665 174.700 -0.014 0.000 1.018 131 T CA 0.968 63.062 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 0.638 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 4.429 3.960 -0.000 0.000 0.306 132 G HA3 0.470 4.429 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 -0.415 44.671 45.100 -0.023 0.000 0.837 132 G HN 0.232 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 1.709 177.779 176.094 -0.040 0.000 1.041 133 V CA 0.940 63.214 62.300 -0.044 0.000 1.016 133 V CB 0.791 32.580 31.823 -0.056 0.000 0.984 133 V HN 1.118 nan 8.190 nan 0.000 0.478 134 T N 0.066 114.596 114.554 -0.040 0.000 3.033 134 T HA 0.178 4.528 4.350 -0.000 0.000 0.248 134 T C 0.632 175.309 174.700 -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 69.150 68.868 -0.031 0.000 0.895 134 T HN 0.835 nan 8.240 nan 0.000 0.465 135 S N -0.189 115.482 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 135 S C -1.368 173.194 174.600 -0.063 0.000 1.153 135 S CA -0.808 57.362 58.200 -0.050 0.000 0.835 135 S CB 1.928 65.101 63.200 -0.045 0.000 1.122 135 S HN 0.216 nan 8.310 nan 0.000 0.462 136 T N 1.630 116.149 114.554 -0.058 0.000 2.881 136 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 136 T C -1.248 173.421 174.700 -0.051 0.000 1.000 136 T CA -0.733 61.330 62.100 -0.062 0.000 0.978 136 T CB 1.622 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 3.720 124.083 120.400 -0.061 0.000 2.507 137 K HA 0.509 4.829 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 -2.247 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 0.155 nan 4.420 nan 0.000 0.276 138 P C -0.232 177.073 177.300 0.007 0.000 1.244 138 P CA -0.562 62.545 63.100 0.011 0.000 0.801 138 P CB 0.765 32.481 31.700 0.027 0.000 1.006 139 I N 1.460 122.044 120.570 0.024 0.000 2.575 139 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 139 I C 0.771 176.904 176.117 0.027 0.000 1.085 139 I CA -0.522 60.795 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 6.785 126.710 119.914 0.018 0.000 2.673 140 V HA -0.058 4.062 4.120 -0.000 0.000 0.303 140 V C 0.559 176.658 176.094 0.008 0.000 1.046 140 V CA -0.204 62.101 62.300 0.009 0.000 1.126 140 V CB 0.120 31.948 31.823 0.008 0.000 0.934 140 V HN 0.679 nan 8.190 nan 0.000 0.487 141 Q N 2.810 122.607 119.800 -0.004 0.000 2.390 141 Q HA 0.311 4.650 4.340 -0.000 0.000 0.249 141 Q C -0.256 175.737 176.000 -0.012 0.000 0.996 141 Q CA -0.229 55.567 55.803 -0.012 0.000 0.899 141 Q CB 1.062 29.783 28.738 -0.029 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.581 116.131 114.554 -0.007 0.000 2.817 142 T HA 0.257 4.607 4.350 -0.000 0.000 0.293 142 T C 0.040 174.733 174.700 -0.013 0.000 0.964 142 T CA -0.359 61.737 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 2.830 118.522 115.700 -0.013 0.000 2.461 143 S HA 0.357 4.827 4.470 -0.000 0.000 0.322 143 S C 0.175 174.768 174.600 -0.011 0.000 1.063 143 S CA -0.755 57.436 58.200 -0.015 0.000 1.120 143 S CB 0.680 63.870 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 -0.293 61.802 62.100 -0.009 0.000 0.972 144 T CB -0.143 68.720 68.868 -0.008 0.000 0.928 144 T HN 0.363 nan 8.240 nan 0.000 0.474 145 L N 2.213 123.432 121.223 -0.006 0.000 2.323 145 L HA 0.529 4.869 4.340 -0.000 0.000 0.265 145 L C 1.109 177.976 176.870 -0.004 0.000 1.012 145 L CA -0.981 53.856 54.840 -0.006 0.000 0.820 145 L CB 1.781 43.836 42.059 -0.007 0.000 1.334 145 L HN 0.378 nan 8.230 nan 0.000 0.427 146 D N -0.148 120.250 120.400 -0.003 0.000 2.202 146 D HA 0.000 4.640 4.640 -0.000 0.000 0.214 146 D C 0.214 176.512 176.300 -0.003 0.000 0.967 146 D CA 0.903 54.902 54.000 -0.002 0.000 0.871 146 D CB 0.743 41.543 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 0.578 5.048 4.470 -0.000 0.000 0.274 147 S C -1.299 173.297 174.600 -0.006 0.000 1.150 147 S CA -0.748 57.450 58.200 -0.005 0.000 0.944 147 S CB 0.473 63.670 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 0.458 4.628 4.170 -0.000 0.000 0.292 148 I C -0.122 175.989 176.117 -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 40.151 38.000 -0.009 0.000 1.289 148 I HN 0.564 nan 8.210 nan 0.000 0.438 149 S N 6.086 121.781 115.700 -0.009 0.000 2.474 149 S HA 0.687 5.157 4.470 -0.000 0.000 0.321 149 S C -1.045 173.549 174.600 -0.010 0.000 1.080 149 S CA -0.467 57.727 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 0.444 nan 8.310 nan 0.000 0.464 150 V N 5.174 125.081 119.914 -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 2.330 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 1.795 120.488 118.700 -0.011 0.000 2.245 151 N HA 0.163 4.903 4.740 -0.000 0.000 0.185 151 N C -0.212 175.291 175.510 -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 -0.140 120.254 120.400 -0.011 0.000 2.732 152 D HA 0.326 4.966 4.640 -0.000 0.000 0.229 152 D C -0.745 175.548 176.300 -0.010 0.000 1.152 152 D CA -0.309 53.684 54.000 -0.011 0.000 0.854 152 D CB 2.959 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 0.791 120.385 119.600 -0.010 0.000 2.433 153 M HA 0.320 4.800 4.480 -0.000 0.000 0.290 153 M C -1.770 174.524 176.300 -0.009 0.000 1.173 153 M CA -0.243 55.051 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 3.479 118.028 114.554 -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 61.571 62.100 -0.008 0.000 0.960 154 T CB 1.500 70.363 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 0.319 4.439 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 1.551 33.370 31.823 -0.006 0.000 0.987 155 V HN 1.086 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 1.235 175.831 174.600 -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 0.959 109.756 108.800 -0.005 0.000 3.223 157 G HA2 0.618 4.578 3.960 -0.000 0.000 0.198 157 G HA3 0.618 4.578 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 -0.163 44.935 45.100 -0.003 0.000 0.828 157 G HN 0.461 nan 8.290 nan 0.000 0.680 158 S N -1.137 114.562 115.700 -0.002 0.000 2.588 158 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 158 S C -1.135 173.465 174.600 -0.001 0.000 1.130 158 S CA -0.393 57.807 58.200 -0.001 0.000 0.855 158 S CB 1.859 65.059 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 -0.455 60.844 61.300 -0.002 0.000 1.188 159 I CB 1.374 39.372 38.000 -0.003 0.000 1.342 159 I HN 0.546 nan 8.210 nan 0.000 0.457 160 D N 6.633 127.032 120.400 -0.000 0.000 2.317 160 D HA 0.430 5.070 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 53.634 54.000 0.001 0.000 0.840 160 D CB 1.165 41.967 40.800 0.003 0.000 1.078 160 D HN 0.310 nan 8.370 nan 0.000 0.486 161 V N 1.795 121.708 119.914 -0.002 0.000 2.881 161 V HA 0.778 4.898 4.120 -0.000 0.000 0.316 161 V C -2.378 173.713 176.094 -0.005 0.000 1.070 161 V CA -2.082 60.215 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 0.390 nan 4.420 nan 0.000 0.268 162 P C -0.927 176.367 177.300 -0.011 0.000 1.205 162 P CA -0.018 63.077 63.100 -0.008 0.000 0.771 162 P CB 0.778 32.470 31.700 -0.013 0.000 0.858 163 V N 3.418 123.333 119.914 0.002 0.000 2.588 163 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 163 V C -0.164 175.951 176.094 0.036 0.000 1.042 163 V CA -0.543 61.765 62.300 0.013 0.000 0.877 163 V CB 1.701 33.538 31.823 0.023 0.000 0.996 163 V HN 0.476 nan 8.190 nan 0.000 0.425 164 Q N 1.947 121.781 119.800 0.057 0.000 2.375 164 Q HA 0.695 5.035 4.340 -0.000 0.000 0.271 164 Q C -0.685 175.516 176.000 0.335 0.000 1.074 164 Q CA -0.621 55.276 55.803 0.155 0.000 0.808 164 Q CB 2.945 31.733 28.738 0.082 0.000 1.327 164 Q HN 0.953 nan 8.270 nan 0.000 0.441 165 T N -0.595 114.145 114.554 0.310 0.000 2.908 165 T HA 0.795 5.145 4.350 -0.000 0.000 0.290 165 T C -1.025 173.699 174.700 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 1.144 122.230 121.223 -0.228 0.000 2.526 166 L HA 0.658 4.998 4.340 -0.000 0.000 0.263 166 L C -0.952 175.781 176.870 -0.228 0.000 0.943 166 L CA -0.139 54.476 54.840 -0.374 0.000 0.859 166 L CB 2.479 43.950 42.059 -0.980 0.000 1.313 166 L HN 0.931 nan 8.230 nan 0.000 0.406 167 T N 4.071 118.555 114.554 -0.116 0.000 2.771 167 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 167 T C -0.787 173.897 174.700 -0.027 0.000 0.982 167 T CA -0.362 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.366 70.227 68.868 -0.011 0.000 0.930 167 T HN 0.362 nan 8.240 nan 0.000 0.447 168 V N 3.796 123.715 119.914 0.009 0.000 2.409 168 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 168 V C 0.030 176.171 176.094 0.079 0.000 1.020 168 V CA -0.895 61.430 62.300 0.042 0.000 0.848 168 V CB 1.732 33.585 31.823 0.051 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.511 123.754 120.200 0.072 0.000 1.924 169 E HA 0.313 4.662 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 -0.091 56.355 56.400 0.075 0.000 0.909 169 E CB 1.329 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 2.439 125.324 122.820 0.109 0.000 2.076 170 A HA 0.116 4.436 4.320 -0.000 0.000 0.220 170 A C 1.161 178.805 177.584 0.099 0.000 1.160 170 A CA 1.228 53.338 52.037 0.122 0.000 0.653 170 A CB -0.252 18.832 19.000 0.141 0.000 0.801 170 A HN 0.683 nan 8.150 nan 0.000 0.455 171 G N -2.064 106.773 108.800 0.062 0.000 2.570 171 G HA2 0.066 4.026 3.960 -0.000 0.000 0.686 171 G HA3 0.066 4.026 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 44.914 45.100 0.025 0.000 0.846 171 G HN 0.794 nan 8.290 nan 0.000 0.627 172 N N -0.823 117.835 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.505 4.740 -0.000 0.000 0.251 172 N C 1.668 177.095 175.510 -0.139 0.000 1.097 172 N CA 2.733 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 -0.582 108.175 108.800 -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 1.274 122.490 121.223 -0.013 0.000 2.367 174 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 174 L C 0.252 177.200 176.870 0.129 0.000 1.129 174 L CA -0.034 54.838 54.840 0.054 0.000 0.839 174 L CB 1.306 43.390 42.059 0.042 0.000 1.133 174 L HN 0.361 nan 8.230 nan 0.000 0.453 175 Q N 4.884 124.807 119.800 0.205 0.000 2.353 175 Q HA 0.579 4.919 4.340 -0.000 0.000 0.268 175 Q C -1.918 174.264 176.000 0.303 0.000 1.045 175 Q CA -0.742 55.197 55.803 0.227 0.000 0.811 175 Q CB 1.568 30.441 28.738 0.225 0.000 1.305 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 L N 2.722 124.082 121.223 0.229 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 1.904 44.040 42.059 0.129 0.000 1.259 176 L HN 0.540 nan 8.230 nan 0.000 0.418 177 Q N 4.069 123.942 119.800 0.122 0.000 2.381 177 Q HA 0.451 4.791 4.340 -0.000 0.000 0.263 177 Q C -1.600 174.414 176.000 0.023 0.000 1.030 177 Q CA -0.729 55.132 55.803 0.096 0.000 0.772 177 Q CB 1.628 30.494 28.738 0.214 0.000 1.232 177 Q HN 0.522 nan 8.270 nan 0.000 0.476 178 L N 2.591 123.790 121.223 -0.039 0.000 2.295 178 L HA 0.539 4.878 4.340 -0.000 0.000 0.285 178 L C 0.176 177.105 176.870 0.100 0.000 1.035 178 L CA -0.153 54.686 54.840 -0.003 0.000 0.806 178 L CB 1.897 43.913 42.059 -0.071 0.000 1.214 178 L HN 0.380 nan 8.230 nan 0.000 0.426 179 T N 2.691 117.332 114.554 0.146 0.000 2.809 179 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 179 T C -0.530 174.249 174.700 0.132 0.000 0.992 179 T CA -0.734 61.463 62.100 0.163 0.000 0.957 179 T CB 1.174 70.085 68.868 0.072 0.000 0.942 179 T HN 0.419 nan 8.240 nan 0.000 0.439 180 K N 3.282 123.766 120.400 0.141 0.000 2.274 180 K HA 0.488 4.808 4.320 -0.000 0.000 0.262 180 K C -0.850 175.709 176.600 -0.069 0.000 0.961 180 K CA -0.759 55.485 56.287 -0.072 0.000 0.833 180 K CB 0.788 33.054 32.500 -0.391 0.000 1.102 180 K HN 0.425 nan 8.250 nan 0.000 0.436 181 K N 2.854 123.214 120.400 -0.067 0.000 2.316 181 K HA 0.172 4.492 4.320 -0.000 0.000 0.251 181 K C -0.235 176.341 176.600 -0.040 0.000 0.934 181 K CA -0.866 55.397 56.287 -0.040 0.000 0.802 181 K CB 1.435 33.923 32.500 -0.019 0.000 1.171 181 K HN 0.805 nan 8.250 nan 0.000 0.426 182 N N 1.702 120.381 118.700 -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 1.401 54.432 53.050 -0.031 0.000 0.786 182 N CB -1.146 37.331 38.487 -0.017 0.000 1.137 182 N HN 0.974 nan 8.380 nan 0.000 0.566 183 N N -1.902 116.752 118.700 -0.077 0.000 2.800 183 N HA -0.238 4.501 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 1.847 54.833 53.050 -0.107 0.000 0.804 183 N CB -1.039 37.400 38.487 -0.079 0.000 1.135 183 N HN 0.747 nan 8.380 nan 0.000 0.565 184 D N -1.433 118.936 120.400 -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 40.758 40.800 0.027 0.000 1.382 184 D HN 0.138 nan 8.370 nan 0.000 0.433 185 L N 2.525 123.779 121.223 0.052 0.000 2.313 185 L HA 0.469 4.809 4.340 -0.000 0.000 0.282 185 L C -1.049 175.712 176.870 -0.181 0.000 1.092 185 L CA -0.175 54.657 54.840 -0.014 0.000 0.831 185 L CB 1.145 43.227 42.059 0.039 0.000 1.159 185 L HN -0.084 nan 8.230 nan 0.000 0.442 186 V N 6.875 126.554 119.914 -0.392 0.000 2.495 186 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 186 V C 0.028 175.896 176.094 -0.377 0.000 1.031 186 V CA -0.546 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 4.479 124.937 120.570 -0.188 0.000 2.389 187 I HA 0.439 4.608 4.170 -0.000 0.000 0.288 187 I C -0.617 175.439 176.117 -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 -0.600 61.578 62.300 -0.205 0.000 0.881 188 V CB 1.434 33.124 31.823 -0.220 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.047 124.376 120.500 -0.284 0.000 2.343 189 R HA 0.539 4.879 4.340 -0.000 0.000 0.320 189 R C -1.276 174.784 176.300 -0.400 0.000 0.956 189 R CA -0.397 55.515 56.100 -0.313 0.000 0.836 189 R CB 1.347 31.619 30.300 -0.046 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.110 122.878 119.950 -0.303 0.000 2.396 190 F HA 0.412 4.939 4.527 -0.000 0.000 0.343 190 F C 0.205 175.648 175.800 -0.595 0.000 1.104 190 F CA 0.012 57.885 58.000 -0.213 0.000 1.161 190 F CB 0.468 39.481 39.000 0.022 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.255 119.881 119.950 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 -0.684 57.430 58.000 0.189 0.000 0.964 191 F CB 1.079 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 0.575 109.574 108.800 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 0.125 0.000 1.341 192 G CA -0.456 44.751 45.100 0.179 0.000 0.880 192 G HN 0.952 nan 8.290 nan 0.000 0.566 193 S N -1.178 114.556 115.700 0.057 0.000 2.614 193 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 193 S C -0.181 174.386 174.600 -0.056 0.000 1.161 193 S CA -0.288 57.924 58.200 0.020 0.000 0.969 193 S CB 2.013 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 3.328 123.177 119.914 -0.108 0.000 2.567 194 V HA 0.840 4.960 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 -0.312 61.834 62.300 -0.257 0.000 0.969 194 V CB 1.351 32.886 31.823 -0.481 0.000 0.995 194 V HN 1.031 nan 8.190 nan 0.000 0.471 195 S N 2.010 117.529 115.700 -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 -0.836 57.201 58.200 -0.271 0.000 0.837 195 S CB 1.164 64.253 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 -1.091 174.210 175.510 -0.349 0.000 1.031 196 N CA 0.903 53.789 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 -0.106 120.205 120.570 -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 -0.438 60.556 61.300 -0.511 0.000 1.031 197 I CB 2.025 39.550 38.000 -0.791 0.000 1.235 197 I HN 0.109 nan 8.210 nan 0.000 0.423 198 Q N 4.472 124.059 119.800 -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 0.208 0.000 1.089 198 Q CA -1.178 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 -0.180 120.382 120.400 0.269 0.000 2.484 199 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 199 K C 0.625 177.208 176.600 -0.028 0.000 1.013 199 K CA 0.680 57.070 56.287 0.172 0.000 1.029 199 K CB 0.066 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 2.194 110.535 108.800 -0.764 0.000 2.199 200 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 200 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 200 G C -0.679 173.926 174.900 -0.491 0.000 0.982 200 G CA -0.015 44.475 45.100 -1.017 0.000 0.632 200 G HN 0.680 nan 8.290 nan 0.000 0.529 201 W N 1.181 122.276 121.300 -0.341 0.000 2.316 201 W HA 0.620 5.280 4.660 -0.000 0.000 0.321 201 W C 0.625 177.048 176.519 -0.159 0.000 1.203 201 W CA -0.762 56.474 57.345 -0.182 0.000 1.214 201 W CB 0.409 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 2.663 121.396 118.700 0.056 0.000 2.513 202 N HA 0.100 4.839 4.740 -0.000 0.000 0.268 202 N C 0.006 175.585 175.510 0.115 0.000 1.180 202 N CA -0.374 52.697 53.050 0.036 0.000 0.948 202 N CB 0.419 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 2.025 121.673 119.600 0.081 0.000 2.238 203 M HA 0.019 4.499 4.480 -0.000 0.000 0.347 203 M C 1.399 177.774 176.300 0.124 0.000 1.173 203 M CA 0.129 55.476 55.300 0.078 0.000 1.147 203 M CB 0.658 33.301 32.600 0.072 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.761 116.512 115.700 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 -0.392 62.834 63.200 0.042 0.000 0.769 204 S HN 0.842 nan 8.310 nan 0.000 0.536 205 G N 0.737 109.614 108.800 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 -0.589 44.587 45.100 0.126 0.000 1.020 205 G HN 0.287 nan 8.290 nan 0.000 0.586 206 T N 0.972 115.629 114.554 0.172 0.000 2.916 206 T HA 0.181 4.531 4.350 -0.000 0.000 0.303 206 T C -0.672 174.241 174.700 0.354 0.000 1.025 206 T CA 0.178 62.396 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 -0.155 176.395 176.519 0.052 0.000 1.237 207 W CA -1.319 56.055 57.345 0.050 0.000 1.283 207 W CB 0.077 29.566 29.460 0.048 0.000 1.131 207 W HN 0.290 nan 8.180 nan 0.000 0.606 208 V N 3.657 123.719 119.914 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 -0.294 62.112 62.300 0.176 0.000 1.084 208 V CB -0.279 31.633 31.823 0.148 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.364 123.872 120.400 0.179 0.000 2.472 209 D HA 0.031 4.670 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 0.203 0.000 0.875 209 D CB 0.428 41.342 40.800 0.189 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.541 123.163 120.500 0.203 0.000 2.134 210 R HA -0.180 4.159 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 1.580 57.784 56.100 0.174 0.000 0.957 210 R CB -0.786 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 0.206 177.493 177.300 -0.022 0.000 1.151 211 P CA 1.241 64.387 63.100 0.076 0.000 0.770 211 P CB 0.055 31.790 31.700 0.060 0.000 0.786 212 F N -1.485 118.533 119.950 0.113 0.000 2.678 212 F HA 0.200 4.727 4.527 -0.000 0.000 0.305 212 F C 1.198 177.129 175.800 0.218 0.000 1.090 212 F CA -0.404 57.690 58.000 0.156 0.000 1.272 212 F CB 0.134 39.224 39.000 0.151 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.741 123.417 120.500 0.293 0.000 2.442 213 R HA 0.142 4.482 4.340 -0.000 0.000 0.291 213 R C -2.341 174.069 176.300 0.184 0.000 1.069 213 R CA -1.452 54.770 56.100 0.203 0.000 1.022 213 R CB -0.180 30.210 30.300 0.151 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.082 nan 4.420 nan 0.000 0.278 214 P C -0.301 177.048 177.300 0.081 0.000 1.258 214 P CA -0.224 62.956 63.100 0.135 0.000 0.811 214 P CB 1.145 32.843 31.700 -0.003 0.000 1.063 215 A N 1.208 124.081 122.820 0.088 0.000 1.968 215 A HA 0.291 4.611 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 1.534 53.606 52.037 0.060 0.000 0.638 215 A CB -0.791 18.244 19.000 0.058 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.374 121.468 122.820 0.035 0.000 2.413 216 A HA 0.582 4.901 4.320 -0.000 0.000 0.307 216 A C -0.167 177.408 177.584 -0.015 0.000 1.087 216 A CA -0.323 51.722 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 0.898 nan 8.150 nan 0.000 0.423 217 V N 1.899 121.799 119.914 -0.024 0.000 2.644 217 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 217 V C -0.586 175.471 176.094 -0.061 0.000 1.053 217 V CA 0.725 62.999 62.300 -0.042 0.000 1.186 217 V CB 0.512 32.325 31.823 -0.016 0.000 0.895 217 V HN 0.771 nan 8.190 nan 0.000 0.490 218 Q N 4.985 124.718 119.800 -0.111 0.000 2.325 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 218 Q C -0.612 175.358 176.000 -0.050 0.000 1.020 218 Q CA -0.230 55.496 55.803 -0.128 0.000 0.785 218 Q CB 1.902 30.440 28.738 -0.334 0.000 1.259 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.396 119.089 115.700 -0.013 0.000 2.430 219 S HA 0.491 4.961 4.470 -0.000 0.000 0.289 219 S C 0.055 174.684 174.600 0.048 0.000 1.143 219 S CA -0.506 57.732 58.200 0.063 0.000 1.067 219 S CB 0.270 63.406 63.200 -0.107 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.770 125.090 121.223 0.162 0.000 2.298 220 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 220 L C -0.393 176.570 176.870 0.154 0.000 1.013 220 L CA -0.971 53.971 54.840 0.170 0.000 0.824 220 L CB 1.318 43.531 42.059 0.256 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.423 122.340 119.914 0.005 0.000 2.555 221 V HA 0.543 4.662 4.120 -0.000 0.000 0.286 221 V C 0.830 176.758 176.094 -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 2.482 110.697 108.800 -0.974 0.000 2.630 222 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 222 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 222 G C -1.488 172.815 174.900 -0.994 0.000 1.285 222 G CA -0.467 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 -0.266 118.489 119.070 -0.525 0.000 2.768 223 H HA 0.482 5.038 4.556 -0.000 0.000 0.371 223 H C -1.216 174.066 175.328 -0.076 0.000 1.151 223 H CA -0.618 55.282 56.048 -0.247 0.000 1.165 223 H CB 1.941 31.645 29.762 -0.098 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.235 121.904 119.950 -0.469 0.000 2.390 224 F HA 0.319 4.846 4.527 -0.000 0.000 0.361 224 F C 0.970 176.554 175.800 -0.360 0.000 1.124 224 F CA -0.418 57.428 58.000 -0.256 0.000 1.149 224 F CB 0.737 39.655 39.000 -0.137 0.000 1.160 224 F HN 0.531 nan 8.300 nan 0.000 0.501 225 A N 2.873 125.762 122.820 0.116 0.000 2.566 225 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 225 A C 1.376 179.038 177.584 0.130 0.000 1.056 225 A CA 0.625 52.758 52.037 0.160 0.000 0.757 225 A CB -0.790 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 2.281 111.180 108.800 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 0.317 175.285 174.900 0.114 0.000 0.983 226 G CA 0.824 46.001 45.100 0.128 0.000 0.676 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -1.096 119.478 120.500 0.124 0.000 2.930 227 R HA 0.534 4.874 4.340 -0.000 0.000 0.257 227 R C -0.467 175.952 176.300 0.199 0.000 1.107 227 R CA -0.897 55.263 56.100 0.101 0.000 0.999 227 R CB 0.786 31.115 30.300 0.049 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.749 121.253 120.400 0.175 0.000 2.363 228 D HA 0.030 4.670 4.640 -0.000 0.000 0.214 228 D C -0.110 176.322 176.300 0.219 0.000 1.093 228 D CA 0.458 54.590 54.000 0.220 0.000 0.837 228 D CB 0.505 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 -1.508 113.165 114.554 0.198 0.000 2.928 229 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 229 T C 0.365 175.244 174.700 0.299 0.000 1.008 229 T CA -0.674 61.581 62.100 0.259 0.000 1.057 229 T CB 2.145 71.175 68.868 0.269 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.926 116.789 115.700 0.272 0.000 2.704 230 S HA 0.921 5.391 4.470 -0.000 0.000 0.296 230 S C -0.991 173.650 174.600 0.068 0.000 1.138 230 S CA -1.063 57.162 58.200 0.043 0.000 0.875 230 S CB 1.383 64.587 63.200 0.007 0.000 1.151 230 S HN 1.145 nan 8.310 nan 0.000 0.500 231 F N -1.768 117.993 119.950 -0.314 0.000 2.715 231 F HA 0.816 5.343 4.527 -0.000 0.000 0.318 231 F C -0.852 174.757 175.800 -0.317 0.000 1.141 231 F CA -0.956 56.811 58.000 -0.389 0.000 0.950 231 F CB 1.233 39.812 39.000 -0.702 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 0.726 5.282 4.556 -0.000 0.000 0.367 232 H C -1.975 173.298 175.328 -0.091 0.000 1.211 232 H CA -1.007 54.890 56.048 -0.252 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 -0.150 120.458 120.570 0.063 0.000 2.740 233 I HA 0.498 4.668 4.170 -0.000 0.000 0.303 233 I C -1.206 175.061 176.117 0.251 0.000 1.044 233 I CA -0.820 60.545 61.300 0.108 0.000 1.064 233 I CB 2.286 40.423 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 5.152 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 2.056 43.036 40.800 0.299 0.000 1.109 234 D HN 0.494 nan 8.370 nan 0.000 0.496 235 I N 3.101 123.663 120.570 -0.013 0.000 2.301 235 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 235 I C 0.397 176.447 176.117 -0.113 0.000 1.046 235 I CA -0.603 60.641 61.300 -0.092 0.000 1.282 235 I CB 0.335 38.226 38.000 -0.182 0.000 1.409 235 I HN 0.049 nan 8.210 nan 0.000 0.484 236 N N 8.274 126.906 118.700 -0.113 0.000 2.513 236 N HA 0.188 4.928 4.740 -0.000 0.000 0.274 236 N C -1.745 173.717 175.510 -0.079 0.000 1.189 236 N CA -1.458 51.534 53.050 -0.097 0.000 0.975 236 N CB 0.929 39.337 38.487 -0.131 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.757 178.074 177.300 0.029 0.000 1.144 237 P CA 1.194 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 -1.209 117.496 118.700 0.008 0.000 2.515 238 N HA 0.018 4.758 4.740 -0.000 0.000 0.185 238 N C 1.344 176.926 175.510 0.121 0.000 1.109 238 N CA 1.175 54.274 53.050 0.082 0.000 0.903 238 N CB -0.946 37.606 38.487 0.108 0.000 0.969 238 N HN 0.215 nan 8.380 nan 0.000 0.450 239 G N -0.565 108.225 108.800 -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 0.867 nan 8.290 nan 0.000 0.511 240 S N 0.060 115.204 115.700 -0.927 0.000 2.584 240 S HA 0.662 5.132 4.470 -0.000 0.000 0.270 240 S C 0.134 174.395 174.600 -0.567 0.000 1.346 240 S CA -0.130 57.218 58.200 -1.419 0.000 1.018 240 S CB 1.459 63.663 63.200 -1.660 0.000 0.899 240 S HN 0.702 nan 8.310 nan 0.000 0.542 241 I N 1.787 122.121 120.570 -0.393 0.000 2.418 241 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 241 I C -0.321 175.749 176.117 -0.079 0.000 1.008 241 I CA -0.458 60.766 61.300 -0.126 0.000 1.104 241 I CB 2.114 40.114 38.000 0.000 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 4.991 119.518 114.554 -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 61.642 62.100 -0.131 0.000 1.012 242 T CB 1.191 69.985 68.868 -0.124 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.782 124.832 121.300 -0.418 0.000 2.304 243 W HA 0.239 4.899 4.660 -0.000 0.000 0.313 243 W C -1.226 174.915 176.519 -0.630 0.000 1.323 243 W CA -0.896 56.233 57.345 -0.359 0.000 1.223 243 W CB 0.548 29.874 29.460 -0.224 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.637 125.409 121.300 -0.879 0.000 2.407 244 W HA 0.274 4.934 4.660 -0.000 0.000 0.370 244 W C 0.910 176.958 176.519 -0.786 0.000 0.928 244 W CA -0.476 56.387 57.345 -0.804 0.000 2.005 244 W CB 0.367 29.174 29.460 -1.089 0.000 1.171 244 W HN 0.390 nan 8.180 nan 0.000 0.572 245 G N 0.637 108.767 108.800 -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 -0.041 174.946 174.900 0.146 0.000 1.350 245 G CA -0.371 44.499 45.100 -0.383 0.000 1.039 245 G HN 0.095 nan 8.290 nan 0.000 0.513 246 A N -0.521 122.503 122.820 0.341 0.000 2.327 246 A HA 0.451 4.771 4.320 -0.000 0.000 0.255 246 A C 0.448 178.250 177.584 0.364 0.000 1.099 246 A CA -0.496 51.716 52.037 0.292 0.000 0.801 246 A CB 0.016 19.134 19.000 0.197 0.000 1.062 246 A HN 0.575 nan 8.150 nan 0.000 0.496 247 N N 0.003 118.814 118.700 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 0.518 53.607 53.050 0.064 0.000 0.926 247 N CB 0.252 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 1.265 121.752 120.570 -0.138 0.000 2.404 248 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 248 I C 0.319 176.310 176.117 -0.210 0.000 0.992 248 I CA -1.105 60.075 61.300 -0.200 0.000 1.149 248 I CB 1.555 39.374 38.000 -0.301 0.000 1.315 248 I HN 0.495 nan 8.210 nan 0.000 0.446 249 D N 5.224 125.520 120.400 -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 0.300 176.832 176.600 -0.114 0.000 1.047 250 K CA 1.027 57.242 56.287 -0.119 0.000 0.928 250 K CB -1.049 31.394 32.500 -0.095 0.000 0.716 250 K HN 0.340 nan 8.250 nan 0.000 0.446 251 T N 4.185 118.674 114.554 -0.109 0.000 2.784 251 T HA 0.161 4.511 4.350 -0.000 0.000 0.291 251 T C -2.434 172.194 174.700 -0.120 0.000 0.942 251 T CA -1.210 60.830 62.100 -0.101 0.000 1.161 251 T CB 0.967 69.781 68.868 -0.091 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 -0.554 176.691 177.300 -0.092 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 1.250 121.762 120.570 -0.097 0.000 2.406 253 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 253 I C 0.342 176.516 176.117 0.095 0.000 0.999 253 I CA -1.277 59.986 61.300 -0.061 0.000 1.124 253 I CB 1.855 39.681 38.000 -0.290 0.000 1.289 253 I HN 0.267 nan 8.210 nan 0.000 0.441 254 A N 4.252 127.149 122.820 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 0.057 52.190 52.037 0.161 0.000 0.761 254 A CB -0.234 18.851 19.000 0.140 0.000 1.004 254 A HN 0.757 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 -0.225 174.584 174.700 0.182 0.000 0.988 255 T CA -0.963 61.222 62.100 0.142 0.000 0.957 255 T CB 1.267 70.090 68.868 -0.075 0.000 0.930 255 T HN 0.677 nan 8.240 nan 0.000 0.443 256 R N 1.239 121.855 120.500 0.194 0.000 2.869 256 R HA 0.931 5.271 4.340 -0.000 0.000 0.263 256 R C -0.010 176.403 176.300 0.188 0.000 1.066 256 R CA -0.560 55.611 56.100 0.117 0.000 0.960 256 R CB 1.729 32.078 30.300 0.082 0.000 1.221 256 R HN 1.307 nan 8.270 nan 0.000 0.474 257 G N 0.918 109.773 108.800 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 0.756 5.496 4.740 -0.000 0.000 0.288 258 N C 0.302 175.743 175.510 -0.115 0.000 1.024 258 N CA 0.474 53.441 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 -0.194 108.508 108.800 -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 -1.032 173.825 174.900 -0.071 0.000 1.360 259 G CA -0.392 44.657 45.100 -0.086 0.000 0.983 259 G HN 0.391 nan 8.290 nan 0.000 0.496 260 S N -0.106 115.555 115.700 -0.065 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 1.341 64.419 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 -2.040 173.724 175.900 -0.226 0.000 1.129 261 Y CA -1.723 56.240 58.100 -0.228 0.000 1.040 261 Y CB 0.489 38.906 38.460 -0.071 0.000 1.310 261 Y HN 0.403 nan 8.280 nan 0.000 0.460 262 F N 2.442 122.494 119.950 0.169 0.000 2.421 262 F HA 0.523 5.050 4.527 -0.000 0.000 0.337 262 F C 0.989 176.903 175.800 0.189 0.000 1.105 262 F CA -1.094 56.951 58.000 0.075 0.000 1.049 262 F CB 1.457 40.486 39.000 0.049 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.226 121.977 120.570 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 -0.120 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