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_M 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 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.626 123.185 120.570 -0.018 0.000 2.321 3 I HA 0.422 4.559 4.170 -0.054 0.000 0.291 3 I C 0.247 176.326 176.117 -0.062 0.000 0.998 3 I CA -0.860 60.422 61.300 -0.031 0.000 1.227 3 I CB 1.461 39.429 38.000 -0.053 0.000 1.368 3 I HN 0.389 nan 8.210 nan 0.000 0.466 4 K N 5.833 126.195 120.400 -0.063 0.000 2.263 4 K HA 0.349 4.636 4.320 -0.054 0.000 0.272 4 K C -0.863 175.496 176.600 -0.402 0.000 1.033 4 K CA -0.467 55.691 56.287 -0.216 0.000 0.884 4 K CB 1.083 33.506 32.500 -0.129 0.000 1.107 4 K HN 0.536 nan 8.250 nan 0.000 0.460 5 N N 2.856 121.261 118.700 -0.492 0.000 2.414 5 N HA 0.199 4.906 4.740 -0.054 0.000 0.256 5 N C 0.145 175.374 175.510 -0.468 0.000 1.029 5 N CA -0.229 52.545 53.050 -0.459 0.000 0.948 5 N CB 0.531 38.412 38.487 -1.011 0.000 1.102 5 N HN 0.388 nan 8.380 nan 0.000 0.496 6 F N -0.058 119.986 119.950 0.155 0.000 2.298 6 F HA 0.081 4.575 4.527 -0.055 0.000 0.282 6 F C 1.626 177.416 175.800 -0.017 0.000 1.045 6 F CA 0.131 58.178 58.000 0.080 0.000 1.280 6 F CB 0.080 39.094 39.000 0.023 0.000 1.114 6 F HN 0.244 nan 8.300 nan 0.000 0.546 7 T N 2.203 116.682 114.554 -0.125 0.000 4.099 7 T HA 0.268 4.586 4.350 -0.054 0.000 0.223 7 T C -0.823 173.390 174.700 -0.812 0.000 0.968 7 T CA 0.352 62.215 62.100 -0.395 0.000 0.966 7 T CB -1.454 67.184 68.868 -0.384 0.000 1.328 7 T HN -0.134 nan 8.240 nan 0.000 0.783 8 F N 0.456 120.386 119.950 -0.033 0.000 2.629 8 F HA 0.573 5.067 4.527 -0.055 0.000 0.316 8 F C -0.127 175.782 175.800 0.183 0.000 1.081 8 F CA -2.418 55.564 58.000 -0.030 0.000 0.954 8 F CB 1.231 40.015 39.000 -0.360 0.000 1.337 8 F HN 0.244 nan 8.300 nan 0.000 0.474 9 F N 0.504 120.635 119.950 0.302 0.000 2.443 9 F HA 0.594 5.089 4.527 -0.055 0.000 0.353 9 F C -0.172 175.842 175.800 0.357 0.000 1.101 9 F CA -0.324 57.832 58.000 0.259 0.000 1.226 9 F CB 0.797 39.892 39.000 0.158 0.000 1.140 9 F HN 0.254 nan 8.300 nan 0.000 0.557 10 S N 7.247 123.002 115.700 0.092 0.000 2.434 10 S HA 0.246 4.684 4.470 -0.054 0.000 0.318 10 S C -1.778 172.693 174.600 -0.215 0.000 1.062 10 S CA -0.866 57.246 58.200 -0.147 0.000 1.116 10 S CB 1.066 64.241 63.200 -0.042 0.000 0.977 10 S HN 0.582 nan 8.310 nan 0.000 0.480 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.513 177.806 177.300 -0.012 0.000 1.150 11 P CA 1.130 64.126 63.100 -0.173 0.000 0.843 11 P CB 0.145 31.702 31.700 -0.239 0.000 0.787 12 N N -1.867 116.783 118.700 -0.085 0.000 2.275 12 N HA 0.097 4.805 4.740 -0.054 0.000 0.236 12 N C -0.185 175.301 175.510 -0.041 0.000 1.154 12 N CA 0.096 53.117 53.050 -0.048 0.000 0.866 12 N CB 0.211 38.655 38.487 -0.071 0.000 1.093 12 N HN -0.112 nan 8.380 nan 0.000 0.515 13 S N -0.681 115.005 115.700 -0.022 0.000 3.358 13 S HA -0.183 4.255 4.470 -0.054 0.000 0.309 13 S C 1.367 175.949 174.600 -0.030 0.000 1.247 13 S CA 1.727 59.928 58.200 0.002 0.000 0.961 13 S CB -1.694 61.522 63.200 0.027 0.000 1.074 13 S HN 0.732 nan 8.310 nan 0.000 0.625 14 T N -3.500 110.999 114.554 -0.091 0.000 2.966 14 T HA 0.303 4.620 4.350 -0.054 0.000 0.254 14 T C 1.097 175.680 174.700 -0.197 0.000 0.961 14 T CA 0.406 62.442 62.100 -0.105 0.000 0.915 14 T CB 0.137 68.951 68.868 -0.091 0.000 1.186 14 T HN 0.175 nan 8.240 nan 0.000 0.505 15 E N 1.732 121.714 120.200 -0.364 0.000 2.049 15 E HA 0.027 4.345 4.350 -0.054 0.000 0.198 15 E C -0.331 175.772 176.600 -0.828 0.000 1.007 15 E CA 1.392 57.340 56.400 -0.754 0.000 0.809 15 E CB -0.262 28.714 29.700 -1.206 0.000 0.749 15 E HN 0.654 nan 8.360 nan 0.000 0.450 16 F N 0.925 120.843 119.950 -0.054 0.000 2.449 16 F HA 0.320 4.814 4.527 -0.054 0.000 0.329 16 F C -2.184 173.641 175.800 0.041 0.000 1.245 16 F CA -2.888 55.087 58.000 -0.043 0.000 1.193 16 F CB 0.459 39.443 39.000 -0.026 0.000 1.425 16 F HN -0.151 nan 8.300 nan 0.000 0.544 17 P HA 0.181 nan 4.420 nan 0.000 0.280 17 P C -0.538 176.955 177.300 0.321 0.000 1.244 17 P CA -0.203 63.010 63.100 0.189 0.000 0.784 17 P CB 2.414 34.185 31.700 0.118 0.000 0.913 18 V N 2.783 122.859 119.914 0.270 0.000 2.347 18 V HA 0.695 4.783 4.120 -0.054 0.000 0.280 18 V C 0.239 176.387 176.094 0.090 0.000 1.021 18 V CA -0.201 62.250 62.300 0.252 0.000 0.847 18 V CB 0.662 32.603 31.823 0.198 0.000 0.990 18 V HN 0.714 nan 8.190 nan 0.000 0.444 19 G N 4.189 113.003 108.800 0.024 0.000 2.537 19 G HA2 0.377 4.304 3.960 -0.054 0.000 0.273 19 G HA3 0.377 4.304 3.960 -0.054 0.000 0.273 19 G C 0.991 175.851 174.900 -0.068 0.000 1.189 19 G CA 0.102 45.196 45.100 -0.009 0.000 0.881 19 G HN 1.425 nan 8.290 nan 0.000 0.535 20 S N 0.365 116.052 115.700 -0.022 0.000 2.399 20 S HA -0.190 4.247 4.470 -0.054 0.000 0.231 20 S C 1.955 176.533 174.600 -0.038 0.000 1.022 20 S CA 1.518 59.712 58.200 -0.009 0.000 0.983 20 S CB -0.364 62.858 63.200 0.036 0.000 0.803 20 S HN 0.743 nan 8.310 nan 0.000 0.480 21 N N 2.714 121.384 118.700 -0.049 0.000 2.270 21 N HA -0.101 4.606 4.740 -0.054 0.000 0.181 21 N C 1.080 176.507 175.510 -0.139 0.000 1.016 21 N CA 1.503 54.523 53.050 -0.049 0.000 0.870 21 N CB -1.166 37.309 38.487 -0.021 0.000 0.979 21 N HN 0.631 nan 8.380 nan 0.000 0.431 22 N N 0.499 119.042 118.700 -0.262 0.000 2.270 22 N HA -0.070 4.637 4.740 -0.054 0.000 0.181 22 N C 0.735 175.976 175.510 -0.448 0.000 1.016 22 N CA 1.102 53.857 53.050 -0.492 0.000 0.870 22 N CB 0.014 37.924 38.487 -0.961 0.000 0.979 22 N HN 0.188 nan 8.380 nan 0.000 0.431 23 D N -0.294 119.871 120.400 -0.390 0.000 2.213 23 D HA 0.041 4.648 4.640 -0.054 0.000 0.205 23 D C 2.104 178.042 176.300 -0.603 0.000 0.961 23 D CA 0.557 54.197 54.000 -0.600 0.000 0.853 23 D CB -0.489 39.999 40.800 -0.519 0.000 0.967 23 D HN 0.271 nan 8.370 nan 0.000 0.496 24 G N 0.978 109.648 108.800 -0.216 0.000 2.446 24 G HA2 -0.282 3.645 3.960 -0.054 0.000 0.217 24 G HA3 -0.282 3.645 3.960 -0.054 0.000 0.217 24 G C 1.645 176.509 174.900 -0.059 0.000 1.168 24 G CA 0.693 45.779 45.100 -0.023 0.000 0.771 24 G HN 0.246 nan 8.290 nan 0.000 0.551 25 K N -0.483 119.853 120.400 -0.107 0.000 2.057 25 K HA 0.009 4.297 4.320 -0.054 0.000 0.207 25 K C 2.394 178.920 176.600 -0.123 0.000 1.049 25 K CA 1.002 57.233 56.287 -0.093 0.000 0.931 25 K CB -0.266 32.183 32.500 -0.086 0.000 0.714 25 K HN 0.292 nan 8.250 nan 0.000 0.440 26 L N 0.246 121.335 121.223 -0.223 0.000 2.017 26 L HA -0.183 4.124 4.340 -0.054 0.000 0.208 26 L C 1.921 178.730 176.870 -0.102 0.000 1.073 26 L CA 1.762 56.471 54.840 -0.218 0.000 0.745 26 L CB -0.558 41.285 42.059 -0.360 0.000 0.894 26 L HN 0.110 nan 8.230 nan 0.000 0.432 27 Y N -0.681 119.588 120.300 -0.051 0.000 2.293 27 Y HA -0.129 4.388 4.550 -0.055 0.000 0.291 27 Y C 2.501 178.367 175.900 -0.056 0.000 1.137 27 Y CA 1.246 59.319 58.100 -0.046 0.000 1.202 27 Y CB -0.943 37.499 38.460 -0.031 0.000 0.990 27 Y HN 0.230 nan 8.280 nan 0.000 0.537 28 M N -1.362 118.270 119.600 0.054 0.000 2.254 28 M HA -0.174 4.274 4.480 -0.054 0.000 0.265 28 M C 1.873 178.151 176.300 -0.036 0.000 1.066 28 M CA 1.528 56.807 55.300 -0.035 0.000 1.123 28 M CB -0.281 32.235 32.600 -0.139 0.000 1.388 28 M HN 0.230 nan 8.290 nan 0.000 0.425 29 M N -0.471 119.116 119.600 -0.023 0.000 2.349 29 M HA -0.060 4.387 4.480 -0.054 0.000 0.266 29 M C 1.819 178.117 176.300 -0.002 0.000 1.076 29 M CA 0.999 56.288 55.300 -0.018 0.000 1.126 29 M CB -0.111 32.477 32.600 -0.019 0.000 1.392 29 M HN 0.225 nan 8.290 nan 0.000 0.440 30 L N -0.953 120.281 121.223 0.018 0.000 1.982 30 L HA -0.147 4.160 4.340 -0.054 0.000 0.206 30 L C 2.628 179.504 176.870 0.009 0.000 1.078 30 L CA 1.519 56.374 54.840 0.024 0.000 0.749 30 L CB -0.992 41.103 42.059 0.060 0.000 0.894 30 L HN 0.195 nan 8.230 nan 0.000 0.436 31 T N -0.679 113.881 114.554 0.009 0.000 3.007 31 T HA -0.020 4.297 4.350 -0.054 0.000 0.270 31 T C 1.087 175.778 174.700 -0.015 0.000 1.107 31 T CA 0.923 63.019 62.100 -0.008 0.000 1.118 31 T CB -0.503 68.356 68.868 -0.014 0.000 0.889 31 T HN 0.671 nan 8.240 nan 0.000 0.506 32 G N 2.195 110.985 108.800 -0.017 0.000 2.326 32 G HA2 -0.222 3.706 3.960 -0.054 0.000 0.286 32 G HA3 -0.222 3.706 3.960 -0.054 0.000 0.286 32 G C -0.113 174.768 174.900 -0.032 0.000 1.096 32 G CA 0.445 45.532 45.100 -0.023 0.000 1.003 32 G HN 0.827 nan 8.290 nan 0.000 0.503 33 M N -0.845 118.725 119.600 -0.050 0.000 2.578 33 M HA 0.851 5.298 4.480 -0.054 0.000 0.321 33 M C -0.230 176.000 176.300 -0.117 0.000 1.182 33 M CA -0.904 54.356 55.300 -0.066 0.000 0.965 33 M CB 1.888 34.451 32.600 -0.062 0.000 1.694 33 M HN 0.155 nan 8.290 nan 0.000 0.461 34 D N 0.685 121.022 120.400 -0.105 0.000 2.592 34 D HA 0.243 4.850 4.640 -0.054 0.000 0.259 34 D C -0.142 176.063 176.300 -0.160 0.000 1.144 34 D CA -0.476 53.440 54.000 -0.139 0.000 1.080 34 D CB 0.252 41.039 40.800 -0.022 0.000 1.225 34 D HN 0.701 nan 8.370 nan 0.000 0.619 35 Y N -0.877 119.444 120.300 0.035 0.000 2.632 35 Y HA 0.147 4.664 4.550 -0.055 0.000 0.301 35 Y C 1.689 177.618 175.900 0.047 0.000 1.172 35 Y CA 0.345 58.470 58.100 0.043 0.000 1.328 35 Y CB -0.001 38.482 38.460 0.038 0.000 1.016 35 Y HN 0.106 nan 8.280 nan 0.000 0.529 36 R N -1.176 119.409 120.500 0.141 0.000 2.432 36 R HA 0.170 4.478 4.340 -0.054 0.000 0.260 36 R C 0.423 176.766 176.300 0.072 0.000 0.935 36 R CA 0.197 56.360 56.100 0.105 0.000 1.080 36 R CB 0.630 30.981 30.300 0.085 0.000 1.155 36 R HN 0.002 nan 8.270 nan 0.000 0.531 37 T N 0.304 114.891 114.554 0.055 0.000 2.838 37 T HA 0.576 4.893 4.350 -0.054 0.000 0.292 37 T C -1.321 173.398 174.700 0.031 0.000 1.113 37 T CA -0.737 61.385 62.100 0.036 0.000 1.008 37 T CB 1.379 70.255 68.868 0.014 0.000 1.259 37 T HN 0.087 nan 8.240 nan 0.000 0.520 38 I N -0.345 120.235 120.570 0.017 0.000 3.239 38 I HA 0.761 4.899 4.170 -0.054 0.000 0.314 38 I C -1.399 174.691 176.117 -0.045 0.000 1.126 38 I CA -1.335 59.957 61.300 -0.013 0.000 0.973 38 I CB 1.922 39.914 38.000 -0.013 0.000 1.252 38 I HN 0.519 nan 8.210 nan 0.000 0.463 39 R N 2.634 123.083 120.500 -0.085 0.000 2.480 39 R HA 0.596 4.903 4.340 -0.054 0.000 0.306 39 R C -0.753 175.449 176.300 -0.163 0.000 0.958 39 R CA -0.628 55.413 56.100 -0.098 0.000 0.861 39 R CB 1.907 32.162 30.300 -0.075 0.000 1.171 39 R HN 0.714 nan 8.270 nan 0.000 0.445 40 R N 2.334 122.734 120.500 -0.166 0.000 2.604 40 R HA 0.422 4.729 4.340 -0.054 0.000 0.281 40 R C -1.483 174.664 176.300 -0.255 0.000 1.020 40 R CA -0.713 55.248 56.100 -0.230 0.000 0.899 40 R CB 1.914 32.107 30.300 -0.178 0.000 1.205 40 R HN 0.476 nan 8.270 nan 0.000 0.450 41 K N 2.317 122.500 120.400 -0.362 0.000 2.565 41 K HA 0.301 4.588 4.320 -0.054 0.000 0.249 41 K C -1.713 174.509 176.600 -0.631 0.000 0.958 41 K CA -0.475 55.463 56.287 -0.582 0.000 0.806 41 K CB 1.332 33.257 32.500 -0.960 0.000 1.194 41 K HN 0.397 nan 8.250 nan 0.000 0.434 42 D N 4.605 124.755 120.400 -0.418 0.000 2.393 42 D HA 0.108 4.716 4.640 -0.054 0.000 0.232 42 D C 0.263 176.409 176.300 -0.256 0.000 1.192 42 D CA -0.106 53.762 54.000 -0.221 0.000 0.882 42 D CB 0.224 40.992 40.800 -0.055 0.000 1.038 42 D HN 0.593 nan 8.370 nan 0.000 0.499 43 W N 1.832 123.144 121.300 0.019 0.000 2.402 43 W HA -0.113 4.514 4.660 -0.054 0.000 0.286 43 W C 1.082 177.612 176.519 0.018 0.000 1.221 43 W CA 0.171 57.525 57.345 0.014 0.000 1.257 43 W CB 0.075 29.543 29.460 0.013 0.000 1.120 43 W HN 0.220 nan 8.180 nan 0.000 0.551 44 S N -1.264 114.557 115.700 0.203 0.000 2.548 44 S HA 0.557 4.994 4.470 -0.054 0.000 0.286 44 S C -0.369 174.278 174.600 0.079 0.000 1.098 44 S CA -1.044 57.229 58.200 0.122 0.000 0.930 44 S CB 1.776 65.047 63.200 0.118 0.000 1.070 44 S HN -0.125 nan 8.310 nan 0.000 0.480 45 S N 3.401 119.129 115.700 0.047 0.000 2.537 45 S HA 0.306 4.743 4.470 -0.054 0.000 0.286 45 S C -2.258 172.349 174.600 0.012 0.000 1.299 45 S CA -0.399 57.814 58.200 0.022 0.000 1.067 45 S CB -0.267 62.937 63.200 0.006 0.000 0.864 45 S HN 0.593 nan 8.310 nan 0.000 0.494 46 P HA 0.205 nan 4.420 nan 0.000 0.269 46 P C -0.945 176.291 177.300 -0.106 0.000 1.215 46 P CA -0.179 62.861 63.100 -0.100 0.000 0.780 46 P CB 0.376 31.923 31.700 -0.256 0.000 0.898 47 L N 3.004 124.159 121.223 -0.114 0.000 2.313 47 L HA 0.404 4.711 4.340 -0.054 0.000 0.283 47 L C 0.214 177.024 176.870 -0.100 0.000 1.013 47 L CA -0.709 54.082 54.840 -0.081 0.000 0.816 47 L CB 1.116 43.149 42.059 -0.044 0.000 1.236 47 L HN 0.258 nan 8.230 nan 0.000 0.419 48 N N 2.039 120.690 118.700 -0.082 0.000 2.426 48 N HA 0.396 5.103 4.740 -0.054 0.000 0.275 48 N C -0.538 174.942 175.510 -0.050 0.000 1.019 48 N CA -0.313 52.692 53.050 -0.075 0.000 0.941 48 N CB 1.836 40.281 38.487 -0.070 0.000 1.123 48 N HN 0.575 nan 8.380 nan 0.000 0.486 49 T N -1.033 113.495 114.554 -0.043 0.000 2.965 49 T HA 0.701 5.018 4.350 -0.054 0.000 0.306 49 T C 0.498 175.184 174.700 -0.024 0.000 0.991 49 T CA -0.343 61.740 62.100 -0.028 0.000 1.001 49 T CB 1.589 70.444 68.868 -0.022 0.000 0.984 49 T HN 0.676 nan 8.240 nan 0.000 0.446 50 A N 3.508 126.316 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.101 4.320 -0.054 0.000 0.309 50 A C 0.573 178.145 177.584 -0.020 0.000 1.898 50 A CA 1.046 53.073 52.037 -0.017 0.000 0.716 50 A CB -1.633 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.130 nan 8.150 nan 0.000 0.380 51 L N 1.676 122.889 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.619 4.340 -0.054 0.000 0.235 51 L C -0.012 176.849 176.870 -0.014 0.000 1.344 51 L CA -0.079 54.752 54.840 -0.016 0.000 1.245 51 L CB -0.940 41.113 42.059 -0.009 0.000 1.556 51 L HN 0.490 nan 8.230 nan 0.000 0.423 52 N N 0.223 118.908 118.700 -0.024 0.000 2.405 52 N HA 0.351 5.058 4.740 -0.054 0.000 0.274 52 N C -1.564 173.912 175.510 -0.058 0.000 1.170 52 N CA -0.398 52.637 53.050 -0.025 0.000 0.848 52 N CB 3.510 41.989 38.487 -0.014 0.000 1.629 52 N HN -0.127 nan 8.380 nan 0.000 0.481 53 V N 1.394 121.260 119.914 -0.081 0.000 2.444 53 V HA 0.306 4.394 4.120 -0.054 0.000 0.294 53 V C -0.656 175.307 176.094 -0.219 0.000 1.022 53 V CA -0.432 61.750 62.300 -0.197 0.000 0.850 53 V CB 1.594 33.239 31.823 -0.297 0.000 0.992 53 V HN 0.674 nan 8.190 nan 0.000 0.426 54 Q N 5.588 125.259 119.800 -0.216 0.000 2.340 54 Q HA 0.394 4.701 4.340 -0.054 0.000 0.259 54 Q C -1.748 174.141 176.000 -0.184 0.000 0.964 54 Q CA -0.633 55.100 55.803 -0.116 0.000 0.900 54 Q CB 1.074 29.790 28.738 -0.037 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.042 123.385 120.300 0.072 0.000 2.539 55 Y HA 0.033 4.551 4.550 -0.054 0.000 0.352 55 Y C 1.702 177.643 175.900 0.068 0.000 1.004 55 Y CA 0.110 58.258 58.100 0.080 0.000 1.278 55 Y CB 0.981 39.507 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.349 113.295 114.554 0.150 0.000 2.732 56 T HA -0.106 4.212 4.350 -0.054 0.000 0.261 56 T C 0.648 175.432 174.700 0.141 0.000 1.040 56 T CA 1.242 63.411 62.100 0.116 0.000 1.145 56 T CB -0.024 68.890 68.868 0.076 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.883 119.689 118.700 0.177 0.000 2.827 57 N HA 0.261 4.968 4.740 -0.054 0.000 0.240 57 N C -2.026 173.646 175.510 0.270 0.000 1.352 57 N CA -0.241 52.939 53.050 0.217 0.000 0.760 57 N CB 1.281 39.900 38.487 0.220 0.000 1.426 57 N HN 0.225 nan 8.380 nan 0.000 0.561 58 T N 0.987 115.654 114.554 0.188 0.000 2.824 58 T HA 0.516 4.834 4.350 -0.054 0.000 0.282 58 T C -0.487 174.191 174.700 -0.036 0.000 0.993 58 T CA -0.336 61.795 62.100 0.052 0.000 0.967 58 T CB 1.199 70.077 68.868 0.017 0.000 0.960 58 T HN 0.197 nan 8.240 nan 0.000 0.441 59 S N 2.691 118.352 115.700 -0.065 0.000 2.475 59 S HA 0.707 5.144 4.470 -0.054 0.000 0.298 59 S C -0.421 173.909 174.600 -0.450 0.000 1.119 59 S CA -0.662 57.427 58.200 -0.185 0.000 1.085 59 S CB 0.524 63.913 63.200 0.314 0.000 1.028 59 S HN 0.519 nan 8.310 nan 0.000 0.489 60 I N 2.752 122.813 120.570 -0.848 0.000 2.647 60 I HA 0.489 4.626 4.170 -0.054 0.000 0.295 60 I C -1.094 174.490 176.117 -0.888 0.000 1.078 60 I CA -0.638 60.104 61.300 -0.930 0.000 1.048 60 I CB 1.922 39.176 38.000 -1.243 0.000 1.239 60 I HN 0.456 nan 8.210 nan 0.000 0.421 61 I N 4.967 125.285 120.570 -0.419 0.000 2.382 61 I HA 0.638 4.775 4.170 -0.054 0.000 0.286 61 I C -0.236 175.831 176.117 -0.084 0.000 1.002 61 I CA -0.349 60.850 61.300 -0.169 0.000 1.135 61 I CB 1.688 39.670 38.000 -0.030 0.000 1.288 61 I HN 0.601 nan 8.210 nan 0.000 0.448 62 A N 4.281 127.138 122.820 0.062 0.000 2.353 62 A HA 0.681 4.968 4.320 -0.054 0.000 0.299 62 A C 0.585 178.283 177.584 0.189 0.000 1.089 62 A CA -0.112 52.016 52.037 0.151 0.000 0.736 62 A CB 1.208 20.371 19.000 0.271 0.000 1.195 62 A HN 1.098 nan 8.150 nan 0.000 0.447 63 G N 1.259 110.142 108.800 0.138 0.000 2.249 63 G HA2 0.139 4.067 3.960 -0.054 0.000 0.273 63 G HA3 0.139 4.067 3.960 -0.054 0.000 0.273 63 G C 1.624 176.587 174.900 0.104 0.000 1.036 63 G CA 1.301 46.490 45.100 0.149 0.000 0.824 63 G HN 2.834 nan 8.290 nan 0.000 0.504 64 G N -1.765 107.078 108.800 0.072 0.000 2.184 64 G HA2 -0.269 3.658 3.960 -0.054 0.000 0.264 64 G HA3 -0.269 3.658 3.960 -0.054 0.000 0.264 64 G C 0.487 175.533 174.900 0.243 0.000 0.975 64 G CA 0.878 46.066 45.100 0.147 0.000 0.642 64 G HN 1.059 nan 8.290 nan 0.000 0.536 65 R N -0.316 120.318 120.500 0.223 0.000 2.229 65 R HA 0.482 4.789 4.340 -0.054 0.000 0.328 65 R C -0.533 175.938 176.300 0.284 0.000 1.009 65 R CA -1.033 55.229 56.100 0.270 0.000 0.864 65 R CB 0.771 31.224 30.300 0.255 0.000 1.085 65 R HN 0.313 nan 8.270 nan 0.000 0.453 66 Y N 4.667 125.046 120.300 0.133 0.000 2.313 66 Y HA 0.448 4.966 4.550 -0.055 0.000 0.332 66 Y C -0.807 175.179 175.900 0.143 0.000 1.071 66 Y CA -0.854 57.252 58.100 0.010 0.000 1.169 66 Y CB 0.613 39.040 38.460 -0.056 0.000 1.192 66 Y HN 0.551 nan 8.280 nan 0.000 0.487 67 F N 1.985 121.511 119.950 -0.707 0.000 2.654 67 F HA 0.627 5.121 4.527 -0.054 0.000 0.308 67 F C -1.522 173.890 175.800 -0.647 0.000 1.108 67 F CA -1.259 56.423 58.000 -0.531 0.000 0.957 67 F CB 1.294 40.148 39.000 -0.244 0.000 1.309 67 F HN 0.371 nan 8.300 nan 0.000 0.446 68 E N 2.422 122.494 120.200 -0.213 0.000 2.191 68 E HA 0.595 4.913 4.350 -0.054 0.000 0.274 68 E C -1.340 175.272 176.600 0.021 0.000 0.948 68 E CA -1.008 55.307 56.400 -0.142 0.000 0.802 68 E CB 2.560 32.237 29.700 -0.037 0.000 1.137 68 E HN 0.623 nan 8.360 nan 0.000 0.397 69 L N 4.307 125.540 121.223 0.016 0.000 2.301 69 L HA 0.391 4.698 4.340 -0.054 0.000 0.278 69 L C -0.866 176.072 176.870 0.112 0.000 1.022 69 L CA -0.404 54.480 54.840 0.074 0.000 0.854 69 L CB 0.264 42.346 42.059 0.038 0.000 1.226 69 L HN 0.329 nan 8.230 nan 0.000 0.429 70 L N 3.912 125.195 121.223 0.101 0.000 2.295 70 L HA 0.383 4.690 4.340 -0.054 0.000 0.281 70 L C 0.098 177.025 176.870 0.094 0.000 1.018 70 L CA -0.584 54.313 54.840 0.095 0.000 0.841 70 L CB 0.953 43.053 42.059 0.068 0.000 1.218 70 L HN 0.639 nan 8.230 nan 0.000 0.424 71 N N 1.599 120.362 118.700 0.105 0.000 2.705 71 N HA -0.230 4.478 4.740 -0.054 0.000 0.255 71 N C -0.377 175.194 175.510 0.102 0.000 1.008 71 N CA 0.431 53.536 53.050 0.091 0.000 0.742 71 N CB -0.548 37.976 38.487 0.062 0.000 0.906 71 N HN 0.575 nan 8.380 nan 0.000 0.541 72 E N 0.804 121.096 120.200 0.153 0.000 2.092 72 E HA 0.300 4.617 4.350 -0.054 0.000 0.271 72 E C -0.863 175.863 176.600 0.210 0.000 0.919 72 E CA -0.367 56.136 56.400 0.171 0.000 0.760 72 E CB 0.906 30.718 29.700 0.187 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.674 118.311 114.554 0.137 0.000 2.799 73 T HA 0.441 4.759 4.350 -0.054 0.000 0.286 73 T C -0.607 174.168 174.700 0.124 0.000 0.973 73 T CA -0.602 61.562 62.100 0.106 0.000 1.035 73 T CB 1.012 69.912 68.868 0.054 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.757 122.749 119.914 0.131 0.000 2.384 74 V HA 0.654 4.741 4.120 -0.054 0.000 0.287 74 V C 0.423 176.557 176.094 0.067 0.000 1.020 74 V CA -1.194 61.183 62.300 0.128 0.000 0.850 74 V CB 1.277 33.224 31.823 0.207 0.000 0.987 74 V HN 1.091 nan 8.190 nan 0.000 0.436 75 A N 6.372 129.224 122.820 0.053 0.000 2.401 75 A HA 0.765 5.052 4.320 -0.054 0.000 0.259 75 A C -0.430 177.171 177.584 0.028 0.000 1.103 75 A CA -0.151 51.905 52.037 0.031 0.000 0.789 75 A CB 0.171 19.188 19.000 0.027 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.408 122.639 121.223 0.013 0.000 2.322 76 L HA 0.523 4.830 4.340 -0.054 0.000 0.269 76 L C 0.393 177.267 176.870 0.006 0.000 1.012 76 L CA -0.842 54.003 54.840 0.008 0.000 0.815 76 L CB 1.660 43.714 42.059 -0.009 0.000 1.295 76 L HN 0.762 nan 8.230 nan 0.000 0.438 77 K N 0.524 120.929 120.400 0.008 0.000 2.205 77 K HA 0.427 4.714 4.320 -0.054 0.000 0.279 77 K C 0.056 176.656 176.600 0.000 0.000 1.027 77 K CA -0.378 55.914 56.287 0.009 0.000 0.932 77 K CB 1.278 33.788 32.500 0.018 0.000 1.032 77 K HN 0.778 nan 8.250 nan 0.000 0.466 78 G N 2.511 111.311 108.800 -0.000 0.000 2.527 78 G HA2 0.069 3.997 3.960 -0.054 0.000 0.248 78 G HA3 0.069 3.997 3.960 -0.054 0.000 0.248 78 G C -0.462 174.435 174.900 -0.004 0.000 1.231 78 G CA -0.220 44.878 45.100 -0.004 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.034 119.361 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.452 4.640 -0.054 0.000 0.235 79 D C 0.306 176.603 176.300 -0.004 0.000 1.155 79 D CA 1.566 55.562 54.000 -0.007 0.000 0.649 79 D CB -0.759 40.040 40.800 -0.003 0.000 1.050 79 D HN 0.397 nan 8.370 nan 0.000 0.425 80 S N -1.571 114.123 115.700 -0.009 0.000 2.618 80 S HA 0.651 5.089 4.470 -0.054 0.000 0.277 80 S C -0.616 173.966 174.600 -0.030 0.000 1.138 80 S CA -0.879 57.319 58.200 -0.004 0.000 0.844 80 S CB 2.363 65.570 63.200 0.011 0.000 1.127 80 S HN -0.034 nan 8.310 nan 0.000 0.474 81 V N 2.842 122.738 119.914 -0.030 0.000 2.334 81 V HA 0.344 4.431 4.120 -0.054 0.000 0.267 81 V C -0.648 175.355 176.094 -0.153 0.000 1.040 81 V CA -0.680 61.544 62.300 -0.126 0.000 0.866 81 V CB 0.272 32.021 31.823 -0.122 0.000 1.019 81 V HN 0.733 nan 8.190 nan 0.000 0.468 82 N N 4.168 122.752 118.700 -0.194 0.000 2.422 82 N HA 0.442 5.150 4.740 -0.054 0.000 0.266 82 N C -1.146 174.218 175.510 -0.244 0.000 1.007 82 N CA -0.404 52.581 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 0.564 nan 8.380 nan 0.000 0.492 83 Y N 2.514 122.819 120.300 0.009 0.000 2.454 83 Y HA 0.293 4.810 4.550 -0.054 0.000 0.345 83 Y C 0.074 175.949 175.900 -0.041 0.000 0.970 83 Y CA -0.876 57.199 58.100 -0.042 0.000 1.204 83 Y CB 0.476 38.961 38.460 0.043 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.669 125.141 120.570 -0.164 0.000 2.396 84 I HA 0.141 4.278 4.170 -0.054 0.000 0.289 84 I C -0.104 175.762 176.117 -0.418 0.000 1.056 84 I CA -0.543 60.598 61.300 -0.265 0.000 1.365 84 I CB -0.264 37.459 38.000 -0.461 0.000 1.407 84 I HN 0.580 nan 8.210 nan 0.000 0.509 85 H N 3.633 122.667 119.070 -0.061 0.000 2.529 85 H HA 0.702 5.225 4.556 -0.054 0.000 0.348 85 H C -0.057 175.435 175.328 0.274 0.000 1.152 85 H CA -0.642 55.472 56.048 0.111 0.000 1.202 85 H CB 1.800 31.615 29.762 0.089 0.000 1.562 85 H HN 0.722 nan 8.280 nan 0.000 0.515 86 A N 2.953 126.067 122.820 0.489 0.000 2.260 86 A HA 0.395 4.682 4.320 -0.054 0.000 0.314 86 A C -0.539 177.162 177.584 0.195 0.000 1.257 86 A CA -0.827 51.411 52.037 0.335 0.000 0.871 86 A CB 0.126 19.353 19.000 0.379 0.000 1.166 86 A HN 0.759 nan 8.150 nan 0.000 0.522 87 N N 2.492 121.236 118.700 0.072 0.000 2.407 87 N HA 0.456 5.163 4.740 -0.054 0.000 0.277 87 N C -1.263 174.217 175.510 -0.050 0.000 0.995 87 N CA -0.115 52.952 53.050 0.029 0.000 0.903 87 N CB 1.882 40.380 38.487 0.020 0.000 1.218 87 N HN 0.552 nan 8.380 nan 0.000 0.487 88 I N 1.138 121.690 120.570 -0.030 0.000 2.355 88 I HA 0.181 4.319 4.170 -0.054 0.000 0.288 88 I C -0.415 175.682 176.117 -0.033 0.000 0.999 88 I CA -0.560 60.706 61.300 -0.057 0.000 1.163 88 I CB 1.431 39.415 38.000 -0.027 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.932 127.305 120.400 -0.044 0.000 2.440 89 D HA 0.308 4.915 4.640 -0.054 0.000 0.252 89 D C 0.624 176.907 176.300 -0.028 0.000 1.180 89 D CA -0.404 53.578 54.000 -0.031 0.000 0.894 89 D CB 1.477 42.259 40.800 -0.030 0.000 1.111 89 D HN 0.417 nan 8.370 nan 0.000 0.544 90 L N 2.264 123.476 121.223 -0.018 0.000 2.362 90 L HA -0.072 4.236 4.340 -0.054 0.000 0.219 90 L C 2.329 179.193 176.870 -0.009 0.000 1.134 90 L CA 1.306 56.140 54.840 -0.010 0.000 0.807 90 L CB -0.482 41.576 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.990 110.557 114.554 -0.012 0.000 2.995 91 T HA -0.110 4.207 4.350 -0.054 0.000 0.269 91 T C 1.269 175.963 174.700 -0.010 0.000 1.091 91 T CA 0.380 62.474 62.100 -0.009 0.000 1.128 91 T CB -0.100 68.762 68.868 -0.010 0.000 0.891 91 T HN 0.135 nan 8.240 nan 0.000 0.492 92 Q N 1.952 121.743 119.800 -0.015 0.000 3.026 92 Q HA 0.241 4.549 4.340 -0.054 0.000 0.258 92 Q C 1.139 177.130 176.000 -0.016 0.000 1.388 92 Q CA 0.020 55.813 55.803 -0.017 0.000 1.000 92 Q CB 0.047 28.770 28.738 -0.024 0.000 1.634 92 Q HN 0.434 nan 8.270 nan 0.000 0.571 93 T N 0.915 115.463 114.554 -0.009 0.000 2.649 93 T HA -0.278 4.039 4.350 -0.054 0.000 0.268 93 T C 1.563 176.260 174.700 -0.005 0.000 1.036 93 T CA 2.098 64.195 62.100 -0.004 0.000 1.157 93 T CB 0.226 69.095 68.868 0.001 0.000 0.861 93 T HN 0.641 nan 8.240 nan 0.000 0.445 94 A N 1.210 124.027 122.820 -0.006 0.000 1.930 94 A HA 0.058 4.346 4.320 -0.054 0.000 0.215 94 A C 1.165 178.742 177.584 -0.012 0.000 1.176 94 A CA 0.724 52.758 52.037 -0.005 0.000 0.632 94 A CB 0.108 19.106 19.000 -0.003 0.000 0.819 94 A HN 0.503 nan 8.150 nan 0.000 0.445 95 N N -0.154 118.533 118.700 -0.022 0.000 2.750 95 N HA 0.187 4.894 4.740 -0.054 0.000 0.253 95 N C -2.513 172.964 175.510 -0.055 0.000 1.408 95 N CA -0.899 52.129 53.050 -0.037 0.000 0.780 95 N CB 1.457 39.926 38.487 -0.030 0.000 1.191 95 N HN 0.223 nan 8.380 nan 0.000 0.511 96 P HA -0.013 nan 4.420 nan 0.000 0.225 96 P C 0.438 177.657 177.300 -0.135 0.000 1.156 96 P CA 0.653 63.705 63.100 -0.079 0.000 0.787 96 P CB 0.734 32.397 31.700 -0.061 0.000 0.802 97 V N 0.749 120.539 119.914 -0.206 0.000 2.513 97 V HA 0.486 4.574 4.120 -0.054 0.000 0.299 97 V C 0.295 176.261 176.094 -0.215 0.000 1.035 97 V CA -0.425 61.677 62.300 -0.331 0.000 0.889 97 V CB 1.562 32.941 31.823 -0.740 0.000 0.988 97 V HN 0.210 nan 8.190 nan 0.000 0.440 98 S N 4.706 120.311 115.700 -0.158 0.000 2.564 98 S HA 0.812 5.250 4.470 -0.054 0.000 0.274 98 S C -1.261 173.337 174.600 -0.003 0.000 1.124 98 S CA -0.890 57.272 58.200 -0.063 0.000 0.869 98 S CB 1.655 64.835 63.200 -0.033 0.000 1.105 98 S HN 0.470 nan 8.310 nan 0.000 0.472 99 L N 2.352 123.608 121.223 0.056 0.000 2.331 99 L HA 0.819 5.126 4.340 -0.054 0.000 0.275 99 L C -0.001 176.940 176.870 0.117 0.000 1.022 99 L CA -0.645 54.276 54.840 0.135 0.000 0.812 99 L CB 2.071 44.243 42.059 0.188 0.000 1.257 99 L HN 1.012 nan 8.230 nan 0.000 0.435 100 S N 0.882 116.668 115.700 0.143 0.000 2.569 100 S HA 0.850 5.287 4.470 -0.054 0.000 0.280 100 S C -0.856 173.829 174.600 0.143 0.000 1.111 100 S CA -0.818 57.446 58.200 0.106 0.000 0.887 100 S CB 2.167 65.395 63.200 0.047 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.785 124.670 122.820 0.109 0.000 2.267 101 A HA 0.727 5.015 4.320 -0.054 0.000 0.315 101 A C -0.226 177.428 177.584 0.116 0.000 1.297 101 A CA -0.626 51.480 52.037 0.115 0.000 0.865 101 A CB 0.327 19.370 19.000 0.071 0.000 1.165 101 A HN 0.834 nan 8.150 nan 0.000 0.513 102 E N 0.854 121.170 120.200 0.193 0.000 2.263 102 E HA 0.380 4.698 4.350 -0.054 0.000 0.264 102 E C 0.691 177.434 176.600 0.238 0.000 0.923 102 E CA -0.241 56.250 56.400 0.151 0.000 0.802 102 E CB 1.536 31.253 29.700 0.028 0.000 1.228 102 E HN 0.668 nan 8.360 nan 0.000 0.417 103 T N -1.790 112.854 114.554 0.151 0.000 3.035 103 T HA 0.190 4.507 4.350 -0.054 0.000 0.268 103 T C 0.597 175.405 174.700 0.179 0.000 1.109 103 T CA 0.468 62.668 62.100 0.168 0.000 1.119 103 T CB 0.093 69.008 68.868 0.078 0.000 0.900 103 T HN 0.424 nan 8.240 nan 0.000 0.503 104 A N 0.853 123.679 122.820 0.009 0.000 2.593 104 A HA 0.640 4.928 4.320 -0.054 0.000 0.290 104 A C -0.978 176.268 177.584 -0.562 0.000 1.126 104 A CA -0.943 50.843 52.037 -0.417 0.000 0.695 104 A CB 0.891 19.763 19.000 -0.213 0.000 1.290 104 A HN 0.123 nan 8.150 nan 0.000 0.414 105 N N 1.502 119.704 118.700 -0.830 0.000 2.415 105 N HA 0.076 4.784 4.740 -0.054 0.000 0.250 105 N C -0.741 174.759 175.510 -0.017 0.000 1.127 105 N CA -0.009 52.845 53.050 -0.327 0.000 0.945 105 N CB 0.019 38.322 38.487 -0.305 0.000 1.196 105 N HN 0.486 nan 8.380 nan 0.000 0.499 106 N N 1.478 120.346 118.700 0.280 0.000 2.376 106 N HA 0.034 4.742 4.740 -0.054 0.000 0.249 106 N C -0.587 175.010 175.510 0.145 0.000 1.140 106 N CA -0.084 53.023 53.050 0.095 0.000 0.870 106 N CB 0.238 38.661 38.487 -0.107 0.000 1.124 106 N HN 0.289 nan 8.380 nan 0.000 0.505 107 S N 1.857 117.674 115.700 0.194 0.000 2.544 107 S HA -0.018 4.420 4.470 -0.054 0.000 0.290 107 S C 1.408 176.061 174.600 0.089 0.000 1.276 107 S CA -0.272 58.021 58.200 0.154 0.000 1.075 107 S CB 0.374 63.640 63.200 0.111 0.000 0.849 107 S HN 0.527 nan 8.310 nan 0.000 0.494 108 N N 1.960 120.708 118.700 0.080 0.000 2.250 108 N HA 0.138 4.845 4.740 -0.054 0.000 0.190 108 N C 1.004 176.538 175.510 0.040 0.000 1.116 108 N CA 0.470 53.545 53.050 0.042 0.000 0.881 108 N CB -0.402 38.096 38.487 0.018 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.230 109.074 108.800 0.073 0.000 2.225 109 G HA2 -0.265 3.662 3.960 -0.054 0.000 0.267 109 G HA3 -0.265 3.662 3.960 -0.054 0.000 0.267 109 G C -0.272 174.623 174.900 -0.008 0.000 1.024 109 G CA 0.456 45.614 45.100 0.098 0.000 0.784 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.977 120.845 119.914 -0.078 0.000 2.485 110 V HA 0.144 4.231 4.120 -0.054 0.000 0.287 110 V C 0.878 176.652 176.094 -0.534 0.000 1.022 110 V CA 0.040 62.221 62.300 -0.200 0.000 1.067 110 V CB 1.429 33.183 31.823 -0.114 0.000 0.967 110 V HN 0.413 nan 8.190 nan 0.000 0.479 111 D N 5.182 125.194 120.400 -0.646 0.000 2.455 111 D HA 0.073 4.680 4.640 -0.054 0.000 0.234 111 D C 1.182 177.181 176.300 -0.502 0.000 1.224 111 D CA -0.220 53.171 54.000 -1.015 0.000 0.999 111 D CB 0.468 40.974 40.800 -0.490 0.000 1.072 111 D HN 0.607 nan 8.370 nan 0.000 0.514 112 I N 0.309 120.625 120.570 -0.425 0.000 2.928 112 I HA -0.035 4.102 4.170 -0.054 0.000 0.266 112 I C 1.113 177.220 176.117 -0.017 0.000 1.234 112 I CA 0.294 61.523 61.300 -0.119 0.000 1.483 112 I CB -0.063 37.920 38.000 -0.027 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.473 120.201 118.700 0.048 0.000 2.424 113 N HA 0.001 4.709 4.740 -0.054 0.000 0.178 113 N C 1.036 176.570 175.510 0.040 0.000 1.060 113 N CA 0.621 53.721 53.050 0.083 0.000 0.901 113 N CB -0.099 38.485 38.487 0.161 0.000 0.979 113 N HN 0.566 nan 8.380 nan 0.000 0.451 114 N N -0.490 118.219 118.700 0.015 0.000 2.445 114 N HA 0.104 4.812 4.740 -0.054 0.000 0.204 114 N C 0.891 176.394 175.510 -0.011 0.000 1.098 114 N CA 0.305 53.361 53.050 0.010 0.000 0.859 114 N CB 1.482 39.984 38.487 0.024 0.000 1.249 114 N HN 0.071 nan 8.380 nan 0.000 0.462 115 G N 0.295 109.070 108.800 -0.041 0.000 3.105 115 G HA2 0.465 4.392 3.960 -0.054 0.000 0.277 115 G HA3 0.465 4.392 3.960 -0.054 0.000 0.277 115 G C -0.660 174.211 174.900 -0.047 0.000 1.375 115 G CA -0.271 44.804 45.100 -0.041 0.000 0.962 115 G HN 0.105 nan 8.290 nan 0.000 0.541 116 S N -1.699 113.977 115.700 -0.040 0.000 2.669 116 S HA 0.838 5.275 4.470 -0.054 0.000 0.270 116 S C 0.428 174.999 174.600 -0.049 0.000 1.225 116 S CA 0.346 58.524 58.200 -0.036 0.000 0.991 116 S CB 1.241 64.426 63.200 -0.025 0.000 0.987 116 S HN 2.557 nan 8.310 nan 0.000 0.552 117 G N -0.856 107.920 108.800 -0.041 0.000 2.440 117 G HA2 0.180 4.108 3.960 -0.054 0.000 0.684 117 G HA3 0.180 4.108 3.960 -0.054 0.000 0.684 117 G C -1.339 173.537 174.900 -0.041 0.000 1.309 117 G CA -0.540 44.534 45.100 -0.043 0.000 0.931 117 G HN 1.317 nan 8.290 nan 0.000 0.612 118 V N 0.918 120.812 119.914 -0.034 0.000 2.407 118 V HA 0.583 4.670 4.120 -0.054 0.000 0.278 118 V C 0.540 176.623 176.094 -0.018 0.000 1.037 118 V CA -0.603 61.682 62.300 -0.024 0.000 0.900 118 V CB 1.281 33.092 31.823 -0.021 0.000 0.983 118 V HN 0.991 nan 8.190 nan 0.000 0.459 119 L N 6.600 127.821 121.223 -0.002 0.000 2.290 119 L HA 0.470 4.777 4.340 -0.054 0.000 0.284 119 L C -0.085 176.825 176.870 0.067 0.000 1.078 119 L CA 0.286 55.144 54.840 0.030 0.000 0.815 119 L CB 0.485 42.583 42.059 0.065 0.000 1.162 119 L HN 0.573 nan 8.230 nan 0.000 0.435 120 K N 4.827 125.281 120.400 0.090 0.000 2.323 120 K HA 0.671 4.959 4.320 -0.054 0.000 0.259 120 K C -1.631 175.099 176.600 0.216 0.000 0.947 120 K CA -0.742 55.632 56.287 0.146 0.000 0.819 120 K CB 2.509 35.065 32.500 0.093 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.429 121 V N 3.621 123.697 119.914 0.269 0.000 2.612 121 V HA 0.207 4.294 4.120 -0.054 0.000 0.301 121 V C -1.012 175.187 176.094 0.175 0.000 1.059 121 V CA -0.814 61.619 62.300 0.221 0.000 0.886 121 V CB 1.470 33.407 31.823 0.190 0.000 1.007 121 V HN 1.048 nan 8.190 nan 0.000 0.426 122 C N 7.128 126.402 119.300 -0.042 0.000 2.585 122 C HA 0.534 4.961 4.460 -0.054 0.000 0.406 122 C C 1.137 176.113 174.990 -0.023 0.000 1.312 122 C CA 0.195 59.016 59.018 -0.327 0.000 1.924 122 C CB -0.540 26.911 27.740 -0.482 0.000 2.578 122 C HN 0.975 nan 8.230 nan 0.000 0.580 123 F N 1.722 121.608 119.950 -0.105 0.000 2.789 123 F HA 0.534 5.028 4.527 -0.055 0.000 0.320 123 F C -0.018 175.758 175.800 -0.040 0.000 1.079 123 F CA -0.344 57.619 58.000 -0.062 0.000 1.205 123 F CB -0.011 38.947 39.000 -0.070 0.000 1.046 123 F HN 0.347 nan 8.300 nan 0.000 0.586 124 D N 0.856 120.951 120.400 -0.508 0.000 2.756 124 D HA 0.534 5.141 4.640 -0.054 0.000 0.226 124 D C -1.178 174.956 176.300 -0.277 0.000 1.186 124 D CA -0.239 53.575 54.000 -0.310 0.000 0.845 124 D CB 3.016 43.624 40.800 -0.321 0.000 1.610 124 D HN 0.093 nan 8.370 nan 0.000 0.465 125 I N 1.743 122.187 120.570 -0.210 0.000 2.411 125 I HA 0.335 4.472 4.170 -0.054 0.000 0.284 125 I C -0.659 175.320 176.117 -0.230 0.000 1.012 125 I CA -0.864 60.251 61.300 -0.308 0.000 1.119 125 I CB 1.850 39.651 38.000 -0.332 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.935 124.712 119.914 -0.229 0.000 2.334 126 V HA 0.352 4.439 4.120 -0.054 0.000 0.281 126 V C 0.209 176.213 176.094 -0.149 0.000 1.016 126 V CA -0.426 61.783 62.300 -0.151 0.000 0.832 126 V CB 1.569 33.327 31.823 -0.109 0.000 0.999 126 V HN 0.685 nan 8.190 nan 0.000 0.439 127 T N 4.004 118.485 114.554 -0.121 0.000 2.845 127 T HA 0.574 4.892 4.350 -0.054 0.000 0.288 127 T C 0.368 175.028 174.700 -0.067 0.000 0.980 127 T CA -0.340 61.702 62.100 -0.096 0.000 1.071 127 T CB 1.302 70.118 68.868 -0.086 0.000 0.941 127 T HN 0.888 nan 8.240 nan 0.000 0.487 128 T N -0.493 114.030 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.098 4.350 -0.054 0.000 0.289 128 T C 0.368 175.051 174.700 -0.028 0.000 1.044 128 T CA -0.851 61.226 62.100 -0.038 0.000 1.023 128 T CB 1.641 70.489 68.868 -0.032 0.000 1.123 128 T HN 0.569 nan 8.240 nan 0.000 0.512 129 S N -0.173 115.514 115.700 -0.023 0.000 2.667 129 S HA 0.653 5.090 4.470 -0.054 0.000 0.292 129 S C 1.615 176.207 174.600 -0.013 0.000 1.108 129 S CA -0.285 57.905 58.200 -0.017 0.000 0.992 129 S CB 0.398 63.589 63.200 -0.016 0.000 1.269 129 S HN 1.144 nan 8.310 nan 0.000 0.528 130 G N -0.242 108.552 108.800 -0.010 0.000 2.572 130 G HA2 0.099 4.026 3.960 -0.054 0.000 0.216 130 G HA3 0.099 4.026 3.960 -0.054 0.000 0.216 130 G C 1.162 176.057 174.900 -0.008 0.000 1.133 130 G CA 1.044 46.140 45.100 -0.008 0.000 0.791 130 G HN 0.932 nan 8.290 nan 0.000 0.538 131 T N -3.884 110.664 114.554 -0.011 0.000 2.978 131 T HA 0.524 4.842 4.350 -0.054 0.000 0.248 131 T C 0.986 175.677 174.700 -0.014 0.000 1.018 131 T CA 0.961 63.055 62.100 -0.011 0.000 1.026 131 T CB 1.081 69.943 68.868 -0.010 0.000 1.032 131 T HN 0.611 nan 8.240 nan 0.000 0.485 132 G N 0.587 109.376 108.800 -0.018 0.000 2.490 132 G HA2 0.477 4.404 3.960 -0.054 0.000 0.308 132 G HA3 0.477 4.404 3.960 -0.054 0.000 0.308 132 G C -1.734 173.149 174.900 -0.029 0.000 1.286 132 G CA -0.427 44.658 45.100 -0.024 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.344 121.236 119.914 -0.037 0.000 2.508 133 V HA 0.348 4.435 4.120 -0.054 0.000 0.281 133 V C 1.701 177.771 176.094 -0.040 0.000 1.041 133 V CA 0.934 63.207 62.300 -0.045 0.000 1.016 133 V CB 0.800 32.589 31.823 -0.057 0.000 0.984 133 V HN 1.110 nan 8.190 nan 0.000 0.478 134 T N 0.055 114.585 114.554 -0.041 0.000 3.042 134 T HA 0.178 4.495 4.350 -0.054 0.000 0.245 134 T C 0.632 175.309 174.700 -0.038 0.000 1.029 134 T CA 0.536 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.305 69.155 68.868 -0.031 0.000 0.917 134 T HN 0.832 nan 8.240 nan 0.000 0.467 135 S N -0.154 115.517 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.065 4.470 -0.054 0.000 0.269 135 S C -1.364 173.198 174.600 -0.063 0.000 1.153 135 S CA -0.804 57.366 58.200 -0.050 0.000 0.835 135 S CB 1.941 65.114 63.200 -0.045 0.000 1.122 135 S HN 0.215 nan 8.310 nan 0.000 0.462 136 T N 1.676 116.195 114.554 -0.058 0.000 2.881 136 T HA 0.635 4.953 4.350 -0.054 0.000 0.290 136 T C -1.230 173.440 174.700 -0.051 0.000 1.000 136 T CA -0.728 61.335 62.100 -0.062 0.000 0.978 136 T CB 1.600 70.436 68.868 -0.053 0.000 0.997 136 T HN 0.749 nan 8.240 nan 0.000 0.443 137 K N 3.793 124.156 120.400 -0.061 0.000 2.507 137 K HA 0.510 4.797 4.320 -0.054 0.000 0.252 137 K C -2.801 173.776 176.600 -0.037 0.000 0.943 137 K CA -2.258 54.001 56.287 -0.045 0.000 0.808 137 K CB 1.794 34.264 32.500 -0.051 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.229 177.077 177.300 0.009 0.000 1.244 138 P CA -0.565 62.542 63.100 0.013 0.000 0.801 138 P CB 0.772 32.489 31.700 0.029 0.000 1.006 139 I N 1.473 122.059 120.570 0.026 0.000 2.575 139 I HA 0.057 4.194 4.170 -0.054 0.000 0.285 139 I C 0.751 176.885 176.117 0.028 0.000 1.085 139 I CA -0.521 60.797 61.300 0.029 0.000 1.403 139 I CB 0.860 38.884 38.000 0.041 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.782 126.708 119.914 0.020 0.000 2.673 140 V HA -0.057 4.030 4.120 -0.054 0.000 0.303 140 V C 0.568 176.668 176.094 0.010 0.000 1.046 140 V CA -0.209 62.097 62.300 0.011 0.000 1.126 140 V CB 0.083 31.912 31.823 0.010 0.000 0.934 140 V HN 0.677 nan 8.190 nan 0.000 0.487 141 Q N 2.871 122.669 119.800 -0.002 0.000 2.390 141 Q HA 0.288 4.595 4.340 -0.054 0.000 0.249 141 Q C -0.190 175.804 176.000 -0.010 0.000 0.996 141 Q CA -0.246 55.551 55.803 -0.010 0.000 0.899 141 Q CB 0.938 29.659 28.738 -0.027 0.000 1.216 141 Q HN 0.789 nan 8.270 nan 0.000 0.465 142 T N 1.577 116.128 114.554 -0.006 0.000 2.794 142 T HA 0.216 4.534 4.350 -0.054 0.000 0.296 142 T C 0.132 174.825 174.700 -0.012 0.000 0.949 142 T CA -0.305 61.792 62.100 -0.006 0.000 1.101 142 T CB 0.655 69.524 68.868 0.001 0.000 0.905 142 T HN 0.295 nan 8.240 nan 0.000 0.516 143 S N 3.036 118.729 115.700 -0.012 0.000 2.406 143 S HA 0.262 4.700 4.470 -0.054 0.000 0.224 143 S C 0.269 174.862 174.600 -0.011 0.000 1.426 143 S CA -0.784 57.407 58.200 -0.015 0.000 1.179 143 S CB 0.485 63.675 63.200 -0.016 0.000 1.042 143 S HN 0.692 nan 8.310 nan 0.000 0.479 144 T N 4.666 119.213 114.554 -0.011 0.000 2.752 144 T HA 0.402 4.719 4.350 -0.054 0.000 0.295 144 T C -0.017 174.678 174.700 -0.008 0.000 0.923 144 T CA 0.011 62.106 62.100 -0.008 0.000 1.112 144 T CB -0.161 68.704 68.868 -0.006 0.000 0.884 144 T HN 0.363 nan 8.240 nan 0.000 0.525 145 L N 2.387 123.606 121.223 -0.006 0.000 2.333 145 L HA 0.501 4.809 4.340 -0.054 0.000 0.263 145 L C 1.101 177.969 176.870 -0.004 0.000 1.014 145 L CA -0.977 53.859 54.840 -0.006 0.000 0.820 145 L CB 1.803 43.858 42.059 -0.007 0.000 1.352 145 L HN 0.387 nan 8.230 nan 0.000 0.421 146 D N -0.250 120.149 120.400 -0.003 0.000 2.202 146 D HA 0.022 4.630 4.640 -0.054 0.000 0.214 146 D C 0.176 176.474 176.300 -0.003 0.000 0.967 146 D CA 0.899 54.898 54.000 -0.002 0.000 0.871 146 D CB 0.791 41.590 40.800 -0.000 0.000 1.020 146 D HN 0.338 nan 8.370 nan 0.000 0.474 147 S N -0.884 114.814 115.700 -0.004 0.000 2.543 147 S HA 0.599 5.036 4.470 -0.054 0.000 0.271 147 S C -1.431 173.165 174.600 -0.006 0.000 1.148 147 S CA -0.741 57.456 58.200 -0.005 0.000 0.914 147 S CB 0.620 63.817 63.200 -0.004 0.000 1.096 147 S HN 0.086 nan 8.310 nan 0.000 0.471 148 I N 3.037 123.602 120.570 -0.008 0.000 2.436 148 I HA 0.431 4.569 4.170 -0.054 0.000 0.289 148 I C -0.236 175.875 176.117 -0.010 0.000 1.010 148 I CA -0.601 60.694 61.300 -0.009 0.000 1.098 148 I CB 2.147 40.141 38.000 -0.009 0.000 1.266 148 I HN 0.549 nan 8.210 nan 0.000 0.434 149 S N 6.246 121.940 115.700 -0.009 0.000 2.520 149 S HA 0.654 5.092 4.470 -0.054 0.000 0.324 149 S C -0.989 173.605 174.600 -0.010 0.000 1.069 149 S CA -0.443 57.751 58.200 -0.010 0.000 1.121 149 S CB 0.912 64.107 63.200 -0.009 0.000 0.971 149 S HN 0.440 nan 8.310 nan 0.000 0.463 150 V N 5.288 125.195 119.914 -0.012 0.000 2.962 150 V HA 0.526 4.613 4.120 -0.054 0.000 0.313 150 V C -0.021 176.065 176.094 -0.012 0.000 1.099 150 V CA -0.741 61.553 62.300 -0.011 0.000 0.971 150 V CB 2.318 34.135 31.823 -0.011 0.000 1.028 150 V HN 0.947 nan 8.190 nan 0.000 0.430 151 N N 1.840 120.533 118.700 -0.011 0.000 2.176 151 N HA 0.125 4.832 4.740 -0.054 0.000 0.187 151 N C -0.189 175.313 175.510 -0.012 0.000 1.043 151 N CA 0.891 53.934 53.050 -0.012 0.000 0.851 151 N CB 0.194 38.674 38.487 -0.011 0.000 1.018 151 N HN 0.713 nan 8.380 nan 0.000 0.436 152 D N -0.150 120.243 120.400 -0.011 0.000 2.601 152 D HA 0.367 4.974 4.640 -0.054 0.000 0.230 152 D C -0.711 175.583 176.300 -0.010 0.000 1.106 152 D CA -0.310 53.683 54.000 -0.011 0.000 0.873 152 D CB 2.966 43.760 40.800 -0.010 0.000 1.515 152 D HN -0.054 nan 8.370 nan 0.000 0.468 153 M N 0.641 120.235 119.600 -0.010 0.000 2.433 153 M HA 0.299 4.747 4.480 -0.054 0.000 0.290 153 M C -1.791 174.504 176.300 -0.009 0.000 1.173 153 M CA -0.263 55.031 55.300 -0.010 0.000 0.905 153 M CB 2.440 35.034 32.600 -0.010 0.000 1.692 153 M HN 0.160 nan 8.290 nan 0.000 0.462 154 T N 3.433 117.982 114.554 -0.009 0.000 2.815 154 T HA 0.543 4.861 4.350 -0.054 0.000 0.289 154 T C -0.968 173.727 174.700 -0.008 0.000 1.000 154 T CA -0.531 61.565 62.100 -0.008 0.000 0.958 154 T CB 1.256 70.120 68.868 -0.008 0.000 0.944 154 T HN 0.427 nan 8.240 nan 0.000 0.442 155 V N 3.545 123.454 119.914 -0.007 0.000 2.370 155 V HA 0.314 4.401 4.120 -0.054 0.000 0.283 155 V C 1.320 177.410 176.094 -0.006 0.000 1.023 155 V CA -0.406 61.890 62.300 -0.007 0.000 0.857 155 V CB 1.496 33.316 31.823 -0.006 0.000 0.985 155 V HN 1.068 nan 8.190 nan 0.000 0.443 156 S N 3.060 118.755 115.700 -0.007 0.000 2.470 156 S HA 0.136 4.573 4.470 -0.054 0.000 0.222 156 S C 1.234 175.831 174.600 -0.006 0.000 1.024 156 S CA 0.477 58.672 58.200 -0.007 0.000 0.931 156 S CB 0.287 63.482 63.200 -0.008 0.000 0.791 156 S HN 0.808 nan 8.310 nan 0.000 0.513 157 G N 0.957 109.754 108.800 -0.005 0.000 3.223 157 G HA2 0.620 4.547 3.960 -0.054 0.000 0.198 157 G HA3 0.620 4.547 3.960 -0.054 0.000 0.198 157 G C -0.430 174.469 174.900 -0.003 0.000 1.980 157 G CA -0.166 44.932 45.100 -0.004 0.000 0.828 157 G HN 0.461 nan 8.290 nan 0.000 0.680 158 S N -1.130 114.569 115.700 -0.002 0.000 2.579 158 S HA 0.567 5.004 4.470 -0.054 0.000 0.272 158 S C -1.137 173.462 174.600 -0.002 0.000 1.141 158 S CA -0.392 57.808 58.200 -0.001 0.000 0.843 158 S CB 1.862 65.062 63.200 0.000 0.000 1.122 158 S HN 0.381 nan 8.310 nan 0.000 0.468 159 I N 1.872 122.441 120.570 -0.001 0.000 2.354 159 I HA 0.330 4.467 4.170 -0.054 0.000 0.292 159 I C -0.664 175.453 176.117 -0.001 0.000 0.989 159 I CA -0.454 60.844 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 0.547 nan 8.210 nan 0.000 0.457 160 D N 6.627 127.027 120.400 -0.001 0.000 2.373 160 D HA 0.429 5.037 4.640 -0.054 0.000 0.227 160 D C -0.562 175.738 176.300 -0.001 0.000 1.091 160 D CA -0.368 53.633 54.000 0.001 0.000 0.840 160 D CB 1.139 41.941 40.800 0.002 0.000 1.060 160 D HN 0.309 nan 8.370 nan 0.000 0.502 161 V N 1.794 121.706 119.914 -0.002 0.000 2.850 161 V HA 0.781 4.869 4.120 -0.054 0.000 0.315 161 V C -2.404 173.687 176.094 -0.006 0.000 1.064 161 V CA -2.140 60.157 62.300 -0.006 0.000 0.979 161 V CB 1.124 32.942 31.823 -0.008 0.000 1.039 161 V HN 0.417 nan 8.190 nan 0.000 0.452 162 P HA 0.388 nan 4.420 nan 0.000 0.268 162 P C -0.876 176.417 177.300 -0.012 0.000 1.204 162 P CA -0.010 63.084 63.100 -0.009 0.000 0.768 162 P CB 0.852 32.544 31.700 -0.014 0.000 0.842 163 V N 4.066 123.981 119.914 0.001 0.000 2.495 163 V HA 0.368 4.456 4.120 -0.054 0.000 0.298 163 V C -0.025 176.091 176.094 0.035 0.000 1.031 163 V CA -0.509 61.799 62.300 0.012 0.000 0.871 163 V CB 1.558 33.395 31.823 0.023 0.000 0.988 163 V HN 0.480 nan 8.190 nan 0.000 0.432 164 Q N 2.076 121.910 119.800 0.056 0.000 2.356 164 Q HA 0.677 4.984 4.340 -0.054 0.000 0.270 164 Q C -0.639 175.563 176.000 0.336 0.000 1.058 164 Q CA -0.610 55.286 55.803 0.156 0.000 0.802 164 Q CB 2.900 31.686 28.738 0.080 0.000 1.303 164 Q HN 0.947 nan 8.270 nan 0.000 0.444 165 T N -0.549 114.190 114.554 0.309 0.000 2.887 165 T HA 0.791 5.109 4.350 -0.054 0.000 0.288 165 T C -1.015 173.710 174.700 0.041 0.000 1.021 165 T CA -0.823 61.399 62.100 0.203 0.000 1.000 165 T CB 1.530 70.454 68.868 0.094 0.000 1.034 165 T HN 0.391 nan 8.240 nan 0.000 0.467 166 L N 1.197 122.286 121.223 -0.223 0.000 2.526 166 L HA 0.660 4.967 4.340 -0.054 0.000 0.263 166 L C -0.948 175.786 176.870 -0.226 0.000 0.943 166 L CA -0.142 54.476 54.840 -0.369 0.000 0.859 166 L CB 2.487 43.963 42.059 -0.971 0.000 1.313 166 L HN 0.930 nan 8.230 nan 0.000 0.406 167 T N 4.081 118.565 114.554 -0.115 0.000 2.771 167 T HA 0.677 4.995 4.350 -0.054 0.000 0.281 167 T C -0.782 173.901 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.711 62.100 -0.043 0.000 0.978 167 T CB 1.360 70.221 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.792 123.711 119.914 0.008 0.000 2.409 168 V HA 0.335 4.422 4.120 -0.054 0.000 0.291 168 V C 0.039 176.180 176.094 0.078 0.000 1.020 168 V CA -0.892 61.432 62.300 0.041 0.000 0.848 168 V CB 1.730 33.583 31.823 0.050 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.518 123.761 120.200 0.072 0.000 1.932 169 E HA 0.311 4.629 4.350 -0.054 0.000 0.259 169 E C 1.130 177.784 176.600 0.090 0.000 1.099 169 E CA -0.088 56.357 56.400 0.075 0.000 0.970 169 E CB 1.308 31.039 29.700 0.053 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.395 125.280 122.820 0.109 0.000 2.024 170 A HA 0.104 4.392 4.320 -0.054 0.000 0.220 170 A C 1.166 178.810 177.584 0.100 0.000 1.164 170 A CA 1.254 53.364 52.037 0.122 0.000 0.643 170 A CB -0.257 18.829 19.000 0.142 0.000 0.806 170 A HN 0.680 nan 8.150 nan 0.000 0.451 171 G N -2.134 106.703 108.800 0.062 0.000 2.570 171 G HA2 0.078 4.005 3.960 -0.054 0.000 0.686 171 G HA3 0.078 4.005 3.960 -0.054 0.000 0.686 171 G C -0.071 174.810 174.900 -0.032 0.000 1.257 171 G CA -0.194 44.922 45.100 0.026 0.000 0.846 171 G HN 0.802 nan 8.290 nan 0.000 0.627 172 N N -0.837 117.821 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.473 4.740 -0.054 0.000 0.251 172 N C 1.661 177.089 175.510 -0.137 0.000 1.097 172 N CA 2.724 55.688 53.050 -0.142 0.000 0.786 172 N CB -1.094 37.246 38.487 -0.245 0.000 1.137 172 N HN 2.680 nan 8.380 nan 0.000 0.566 173 G N -0.566 108.191 108.800 -0.071 0.000 2.195 173 G HA2 -0.307 3.620 3.960 -0.054 0.000 0.246 173 G HA3 -0.307 3.620 3.960 -0.054 0.000 0.246 173 G C -0.063 174.834 174.900 -0.006 0.000 0.984 173 G CA 0.335 45.410 45.100 -0.041 0.000 0.633 173 G HN 0.412 nan 8.290 nan 0.000 0.525 174 L N 1.294 122.510 121.223 -0.011 0.000 2.367 174 L HA 0.697 5.004 4.340 -0.054 0.000 0.275 174 L C 0.253 177.201 176.870 0.129 0.000 1.129 174 L CA -0.023 54.850 54.840 0.056 0.000 0.839 174 L CB 1.301 43.387 42.059 0.045 0.000 1.133 174 L HN 0.360 nan 8.230 nan 0.000 0.453 175 Q N 4.892 124.814 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.888 4.340 -0.054 0.000 0.268 175 Q C -1.916 174.264 176.000 0.301 0.000 1.045 175 Q CA -0.740 55.199 55.803 0.226 0.000 0.811 175 Q CB 1.572 30.444 28.738 0.224 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.691 124.049 121.223 0.226 0.000 2.341 176 L HA 0.490 4.797 4.340 -0.054 0.000 0.278 176 L C -0.502 176.440 176.870 0.119 0.000 1.005 176 L CA -0.874 54.069 54.840 0.171 0.000 0.818 176 L CB 1.918 44.052 42.059 0.126 0.000 1.259 176 L HN 0.535 nan 8.230 nan 0.000 0.418 177 Q N 4.054 123.926 119.800 0.120 0.000 2.381 177 Q HA 0.451 4.758 4.340 -0.054 0.000 0.263 177 Q C -1.599 174.415 176.000 0.022 0.000 1.030 177 Q CA -0.726 55.134 55.803 0.094 0.000 0.772 177 Q CB 1.618 30.482 28.738 0.211 0.000 1.232 177 Q HN 0.522 nan 8.270 nan 0.000 0.476 178 L N 2.577 123.776 121.223 -0.039 0.000 2.295 178 L HA 0.538 4.845 4.340 -0.054 0.000 0.285 178 L C 0.179 177.108 176.870 0.098 0.000 1.035 178 L CA -0.146 54.692 54.840 -0.004 0.000 0.806 178 L CB 1.890 43.905 42.059 -0.074 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.693 117.334 114.554 0.145 0.000 2.815 179 T HA 0.369 4.687 4.350 -0.054 0.000 0.289 179 T C -0.524 174.254 174.700 0.131 0.000 1.000 179 T CA -0.732 61.465 62.100 0.161 0.000 0.958 179 T CB 1.145 70.056 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.314 123.799 120.400 0.141 0.000 2.274 180 K HA 0.483 4.770 4.320 -0.054 0.000 0.262 180 K C -0.835 175.723 176.600 -0.071 0.000 0.961 180 K CA -0.754 55.489 56.287 -0.074 0.000 0.833 180 K CB 0.771 33.032 32.500 -0.398 0.000 1.102 180 K HN 0.424 nan 8.250 nan 0.000 0.436 181 K N 2.881 123.240 120.400 -0.068 0.000 2.324 181 K HA 0.164 4.452 4.320 -0.054 0.000 0.253 181 K C -0.280 176.295 176.600 -0.041 0.000 0.932 181 K CA -0.827 55.435 56.287 -0.041 0.000 0.799 181 K CB 1.426 33.914 32.500 -0.020 0.000 1.154 181 K HN 0.846 nan 8.250 nan 0.000 0.425 182 N N 1.697 120.376 118.700 -0.035 0.000 2.708 182 N HA -0.288 4.419 4.740 -0.054 0.000 0.251 182 N C -0.293 175.190 175.510 -0.046 0.000 1.123 182 N CA 1.189 54.221 53.050 -0.032 0.000 0.739 182 N CB -0.937 37.539 38.487 -0.018 0.000 1.113 182 N HN 0.951 nan 8.380 nan 0.000 0.561 183 N N -1.904 116.750 118.700 -0.078 0.000 2.753 183 N HA -0.249 4.458 4.740 -0.054 0.000 0.251 183 N C -0.006 175.455 175.510 -0.083 0.000 1.097 183 N CA 1.805 54.791 53.050 -0.107 0.000 0.786 183 N CB -0.979 37.460 38.487 -0.079 0.000 1.137 183 N HN 0.755 nan 8.380 nan 0.000 0.566 184 D N -1.464 118.905 120.400 -0.052 0.000 3.081 184 D HA 0.185 4.792 4.640 -0.054 0.000 0.243 184 D C -0.229 176.102 176.300 0.052 0.000 1.388 184 D CA -0.019 53.990 54.000 0.015 0.000 1.245 184 D CB -0.088 40.730 40.800 0.029 0.000 1.319 184 D HN 0.134 nan 8.370 nan 0.000 0.377 185 L N 2.551 123.806 121.223 0.053 0.000 2.361 185 L HA 0.466 4.773 4.340 -0.054 0.000 0.278 185 L C -1.048 175.712 176.870 -0.182 0.000 1.113 185 L CA -0.151 54.680 54.840 -0.016 0.000 0.849 185 L CB 1.113 43.195 42.059 0.037 0.000 1.155 185 L HN -0.075 nan 8.230 nan 0.000 0.452 186 V N 6.888 126.566 119.914 -0.393 0.000 2.495 186 V HA 0.482 4.570 4.120 -0.054 0.000 0.298 186 V C 0.026 175.893 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.479 62.300 -0.456 0.000 0.871 186 V CB 1.716 33.024 31.823 -0.857 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.490 124.947 120.570 -0.188 0.000 2.389 187 I HA 0.436 4.573 4.170 -0.054 0.000 0.288 187 I C -0.616 175.441 176.117 -0.100 0.000 0.999 187 I CA -0.749 60.469 61.300 -0.137 0.000 1.129 187 I CB 2.017 39.958 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.172 127.007 119.914 -0.132 0.000 2.394 188 V HA 0.421 4.508 4.120 -0.054 0.000 0.282 188 V C 0.112 175.987 176.094 -0.364 0.000 1.031 188 V CA -0.596 61.581 62.300 -0.205 0.000 0.881 188 V CB 1.413 33.105 31.823 -0.218 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.058 124.389 120.500 -0.282 0.000 2.343 189 R HA 0.539 4.846 4.340 -0.054 0.000 0.320 189 R C -1.274 174.790 176.300 -0.393 0.000 0.956 189 R CA -0.396 55.519 56.100 -0.309 0.000 0.836 189 R CB 1.344 31.619 30.300 -0.040 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.135 122.906 119.950 -0.299 0.000 2.396 190 F HA 0.411 4.903 4.527 -0.057 0.000 0.343 190 F C 0.197 175.644 175.800 -0.589 0.000 1.104 190 F CA 0.013 57.887 58.000 -0.210 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 -0.228 119.907 119.950 0.308 0.000 2.726 191 F HA 0.756 5.249 4.527 -0.057 0.000 0.324 191 F C 0.618 176.509 175.800 0.151 0.000 1.140 191 F CA -0.691 57.422 58.000 0.188 0.000 0.964 191 F CB 1.113 40.186 39.000 0.122 0.000 1.399 191 F HN 0.722 nan 8.300 nan 0.000 0.491 192 G N 0.574 109.573 108.800 0.330 0.000 2.632 192 G HA2 0.125 4.053 3.960 -0.054 0.000 0.224 192 G HA3 0.125 4.053 3.960 -0.054 0.000 0.224 192 G C -1.186 173.788 174.900 0.124 0.000 1.341 192 G CA -0.465 44.742 45.100 0.178 0.000 0.880 192 G HN 0.941 nan 8.290 nan 0.000 0.566 193 S N -1.145 114.590 115.700 0.057 0.000 2.614 193 S HA 0.589 5.026 4.470 -0.054 0.000 0.275 193 S C -0.164 174.403 174.600 -0.054 0.000 1.161 193 S CA -0.295 57.918 58.200 0.021 0.000 0.969 193 S CB 2.000 65.211 63.200 0.019 0.000 1.059 193 S HN 1.207 nan 8.310 nan 0.000 0.482 194 V N 3.371 123.222 119.914 -0.106 0.000 2.567 194 V HA 0.832 4.920 4.120 -0.054 0.000 0.289 194 V C 0.232 176.165 176.094 -0.268 0.000 1.049 194 V CA -0.306 61.842 62.300 -0.253 0.000 0.969 194 V CB 1.326 32.864 31.823 -0.474 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 2.033 117.553 115.700 -0.300 0.000 2.570 195 S HA 0.516 4.954 4.470 -0.054 0.000 0.270 195 S C -0.525 173.897 174.600 -0.296 0.000 1.149 195 S CA -0.850 57.189 58.200 -0.269 0.000 0.837 195 S CB 1.170 64.261 63.200 -0.183 0.000 1.124 195 S HN 0.876 nan 8.310 nan 0.000 0.465 196 N N -0.546 117.989 118.700 -0.274 0.000 2.696 196 N HA -0.179 4.528 4.740 -0.054 0.000 0.256 196 N C -1.098 174.204 175.510 -0.346 0.000 1.031 196 N CA 0.905 53.792 53.050 -0.272 0.000 0.730 196 N CB -1.372 36.989 38.487 -0.211 0.000 0.894 196 N HN 0.753 nan 8.380 nan 0.000 0.544 197 I N -0.111 120.202 120.570 -0.428 0.000 2.865 197 I HA 0.364 4.501 4.170 -0.054 0.000 0.302 197 I C -1.054 174.811 176.117 -0.421 0.000 1.140 197 I CA -0.445 60.550 61.300 -0.508 0.000 1.021 197 I CB 2.037 39.563 38.000 -0.789 0.000 1.233 197 I HN 0.113 nan 8.210 nan 0.000 0.427 198 Q N 4.394 123.983 119.800 -0.350 0.000 2.387 198 Q HA 0.473 4.781 4.340 -0.054 0.000 0.273 198 Q C -1.106 175.020 176.000 0.209 0.000 1.089 198 Q CA -1.186 54.528 55.803 -0.150 0.000 0.824 198 Q CB 2.063 30.542 28.738 -0.431 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.196 120.360 120.400 0.261 0.000 2.484 199 K HA 0.238 4.526 4.320 -0.054 0.000 0.280 199 K C 0.625 177.150 176.600 -0.126 0.000 1.013 199 K CA 0.685 57.052 56.287 0.133 0.000 1.029 199 K CB 0.065 32.693 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.222 110.448 108.800 -0.956 0.000 2.199 200 G HA2 -0.252 3.675 3.960 -0.054 0.000 0.254 200 G HA3 -0.252 3.675 3.960 -0.054 0.000 0.254 200 G C -0.680 173.905 174.900 -0.525 0.000 0.982 200 G CA 0.000 44.400 45.100 -1.167 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.141 122.227 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.240 4.660 -0.066 0.000 0.321 201 W C 0.625 177.054 176.519 -0.151 0.000 1.203 201 W CA -0.762 56.473 57.345 -0.184 0.000 1.214 201 W CB 0.424 29.812 29.460 -0.120 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.646 121.387 118.700 0.068 0.000 2.513 202 N HA 0.095 4.803 4.740 -0.054 0.000 0.268 202 N C -0.004 175.578 175.510 0.121 0.000 1.180 202 N CA -0.373 52.705 53.050 0.045 0.000 0.948 202 N CB 0.416 38.931 38.487 0.047 0.000 1.083 202 N HN 0.126 nan 8.380 nan 0.000 0.455 203 M N 2.053 121.705 119.600 0.087 0.000 2.238 203 M HA 0.017 4.464 4.480 -0.054 0.000 0.347 203 M C 1.402 177.778 176.300 0.126 0.000 1.173 203 M CA 0.144 55.493 55.300 0.082 0.000 1.147 203 M CB 0.633 33.279 32.600 0.077 0.000 1.547 203 M HN 0.720 nan 8.290 nan 0.000 0.455 204 S N 0.812 116.565 115.700 0.087 0.000 2.603 204 S HA 0.076 4.514 4.470 -0.054 0.000 0.229 204 S C 0.911 175.575 174.600 0.107 0.000 0.972 204 S CA 0.316 58.574 58.200 0.097 0.000 0.935 204 S CB -0.391 62.834 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.734 109.611 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.425 3.960 -0.054 0.000 0.164 205 G HA3 0.498 4.425 3.960 -0.054 0.000 0.164 205 G C -0.634 174.387 174.900 0.201 0.000 1.326 205 G CA -0.590 44.586 45.100 0.126 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.967 115.623 114.554 0.170 0.000 2.916 206 T HA 0.178 4.495 4.350 -0.054 0.000 0.303 206 T C -0.670 174.241 174.700 0.352 0.000 1.025 206 T CA 0.182 62.399 62.100 0.196 0.000 1.142 206 T CB 0.520 69.457 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.930 123.254 121.300 0.040 0.000 2.215 207 W HA 0.418 5.084 4.660 0.010 0.000 0.342 207 W C -0.155 176.395 176.519 0.051 0.000 1.237 207 W CA -1.318 56.056 57.345 0.049 0.000 1.283 207 W CB 0.084 29.573 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.650 123.712 119.914 0.247 0.000 2.585 208 V HA -0.099 3.989 4.120 -0.054 0.000 0.296 208 V C 0.215 176.436 176.094 0.211 0.000 1.035 208 V CA -0.291 62.114 62.300 0.175 0.000 1.084 208 V CB -0.282 31.629 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.367 123.873 120.400 0.178 0.000 2.472 209 D HA 0.032 4.639 4.640 -0.054 0.000 0.237 209 D C 1.213 177.666 176.300 0.255 0.000 1.141 209 D CA 0.080 54.202 54.000 0.203 0.000 0.875 209 D CB 0.430 41.343 40.800 0.188 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.555 123.177 120.500 0.203 0.000 2.134 210 R HA -0.181 4.127 4.340 -0.054 0.000 0.248 210 R C -0.904 175.502 176.300 0.177 0.000 1.143 210 R CA 1.579 57.783 56.100 0.174 0.000 0.957 210 R CB -0.786 29.590 30.300 0.128 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.102 nan 4.420 nan 0.000 0.228 211 P C 0.207 177.494 177.300 -0.021 0.000 1.151 211 P CA 1.239 64.385 63.100 0.076 0.000 0.770 211 P CB 0.054 31.789 31.700 0.057 0.000 0.786 212 F N -1.482 118.536 119.950 0.112 0.000 2.678 212 F HA 0.201 4.696 4.527 -0.053 0.000 0.305 212 F C 1.197 177.128 175.800 0.217 0.000 1.090 212 F CA -0.406 57.687 58.000 0.155 0.000 1.272 212 F CB 0.134 39.224 39.000 0.149 0.000 1.060 212 F HN -0.391 nan 8.300 nan 0.000 0.576 213 R N 2.745 123.420 120.500 0.292 0.000 2.442 213 R HA 0.141 4.449 4.340 -0.054 0.000 0.291 213 R C -2.340 174.070 176.300 0.183 0.000 1.069 213 R CA -1.448 54.774 56.100 0.203 0.000 1.022 213 R CB -0.179 30.212 30.300 0.150 0.000 0.976 213 R HN -0.065 nan 8.270 nan 0.000 0.443 214 P HA 0.084 nan 4.420 nan 0.000 0.278 214 P C -0.298 177.051 177.300 0.081 0.000 1.258 214 P CA -0.229 62.952 63.100 0.135 0.000 0.811 214 P CB 1.130 32.831 31.700 0.001 0.000 1.063 215 A N 1.150 124.023 122.820 0.088 0.000 1.968 215 A HA 0.293 4.581 4.320 -0.054 0.000 0.217 215 A C 1.187 178.795 177.584 0.040 0.000 1.169 215 A CA 1.543 53.615 52.037 0.060 0.000 0.638 215 A CB -0.801 18.234 19.000 0.059 0.000 0.812 215 A HN 0.743 nan 8.150 nan 0.000 0.446 216 A N -1.380 121.461 122.820 0.036 0.000 2.413 216 A HA 0.582 4.869 4.320 -0.054 0.000 0.307 216 A C -0.168 177.407 177.584 -0.014 0.000 1.087 216 A CA -0.321 51.725 52.037 0.015 0.000 0.750 216 A CB 0.819 19.833 19.000 0.023 0.000 1.296 216 A HN 0.899 nan 8.150 nan 0.000 0.423 217 V N 1.880 121.780 119.914 -0.023 0.000 2.644 217 V HA 0.140 4.227 4.120 -0.054 0.000 0.305 217 V C -0.589 175.470 176.094 -0.059 0.000 1.053 217 V CA 0.717 62.993 62.300 -0.041 0.000 1.186 217 V CB 0.510 32.324 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.996 124.729 119.800 -0.111 0.000 2.333 218 Q HA 0.431 4.738 4.340 -0.054 0.000 0.268 218 Q C -0.607 175.362 176.000 -0.052 0.000 1.007 218 Q CA -0.227 55.498 55.803 -0.129 0.000 0.810 218 Q CB 1.897 30.433 28.738 -0.337 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.405 119.099 115.700 -0.011 0.000 2.430 219 S HA 0.493 4.930 4.470 -0.054 0.000 0.289 219 S C 0.054 174.682 174.600 0.047 0.000 1.143 219 S CA -0.507 57.732 58.200 0.064 0.000 1.067 219 S CB 0.274 63.414 63.200 -0.100 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.757 125.075 121.223 0.158 0.000 2.298 220 L HA 0.484 4.791 4.340 -0.054 0.000 0.284 220 L C -0.402 176.559 176.870 0.151 0.000 1.013 220 L CA -0.975 53.965 54.840 0.167 0.000 0.824 220 L CB 1.331 43.541 42.059 0.253 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.398 122.314 119.914 0.004 0.000 2.555 221 V HA 0.543 4.631 4.120 -0.054 0.000 0.286 221 V C 0.828 176.755 176.094 -0.278 0.000 1.044 221 V CA -0.091 62.102 62.300 -0.180 0.000 1.026 221 V CB 1.044 32.768 31.823 -0.165 0.000 0.981 221 V HN 0.905 nan 8.190 nan 0.000 0.480 222 G N 2.482 110.701 108.800 -0.968 0.000 2.630 222 G HA2 0.585 4.512 3.960 -0.054 0.000 0.296 222 G HA3 0.585 4.512 3.960 -0.054 0.000 0.296 222 G C -1.487 172.819 174.900 -0.990 0.000 1.285 222 G CA -0.461 43.867 45.100 -1.286 0.000 0.958 222 G HN 0.752 nan 8.290 nan 0.000 0.479 223 H N 0.037 118.796 119.070 -0.518 0.000 2.679 223 H HA 0.436 4.960 4.556 -0.054 0.000 0.360 223 H C -1.193 174.100 175.328 -0.059 0.000 1.105 223 H CA -0.620 55.284 56.048 -0.241 0.000 1.196 223 H CB 1.735 31.436 29.762 -0.102 0.000 1.636 223 H HN 0.198 nan 8.280 nan 0.000 0.531 224 F N 2.714 122.417 119.950 -0.412 0.000 2.438 224 F HA 0.279 4.773 4.527 -0.056 0.000 0.360 224 F C 1.107 176.688 175.800 -0.365 0.000 1.118 224 F CA -0.306 57.551 58.000 -0.238 0.000 1.164 224 F CB 0.498 39.427 39.000 -0.118 0.000 1.131 224 F HN 0.539 nan 8.300 nan 0.000 0.527 225 A N 3.044 125.920 122.820 0.095 0.000 2.566 225 A HA 0.385 4.673 4.320 -0.054 0.000 0.245 225 A C 1.389 179.041 177.584 0.113 0.000 1.056 225 A CA 0.573 52.692 52.037 0.137 0.000 0.757 225 A CB -0.792 18.298 19.000 0.151 0.000 0.979 225 A HN 1.607 nan 8.150 nan 0.000 0.508 226 G N 2.286 111.175 108.800 0.147 0.000 2.155 226 G HA2 -0.244 3.683 3.960 -0.054 0.000 0.257 226 G HA3 -0.244 3.683 3.960 -0.054 0.000 0.257 226 G C 0.317 175.278 174.900 0.103 0.000 0.983 226 G CA 0.836 46.007 45.100 0.118 0.000 0.676 226 G HN 0.992 nan 8.290 nan 0.000 0.528 227 R N -1.114 119.448 120.500 0.103 0.000 2.930 227 R HA 0.536 4.844 4.340 -0.054 0.000 0.257 227 R C -0.456 175.952 176.300 0.180 0.000 1.107 227 R CA -0.896 55.256 56.100 0.088 0.000 0.999 227 R CB 0.788 31.115 30.300 0.045 0.000 1.209 227 R HN -0.038 nan 8.270 nan 0.000 0.486 228 D N 0.719 121.217 120.400 0.164 0.000 2.363 228 D HA 0.028 4.636 4.640 -0.054 0.000 0.214 228 D C -0.106 176.318 176.300 0.207 0.000 1.093 228 D CA 0.459 54.584 54.000 0.207 0.000 0.837 228 D CB 0.511 41.387 40.800 0.126 0.000 0.948 228 D HN 0.502 nan 8.370 nan 0.000 0.507 229 T N -1.464 113.206 114.554 0.192 0.000 2.928 229 T HA 0.654 4.971 4.350 -0.054 0.000 0.284 229 T C 0.375 175.264 174.700 0.314 0.000 1.008 229 T CA -0.672 61.586 62.100 0.263 0.000 1.057 229 T CB 2.127 71.158 68.868 0.271 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.948 116.816 115.700 0.280 0.000 2.704 230 S HA 0.921 5.359 4.470 -0.054 0.000 0.296 230 S C -0.989 173.655 174.600 0.074 0.000 1.138 230 S CA -1.063 57.166 58.200 0.049 0.000 0.875 230 S CB 1.389 64.592 63.200 0.005 0.000 1.151 230 S HN 1.148 nan 8.310 nan 0.000 0.500 231 F N -1.767 117.994 119.950 -0.314 0.000 2.715 231 F HA 0.815 5.310 4.527 -0.053 0.000 0.318 231 F C -0.868 174.738 175.800 -0.323 0.000 1.141 231 F CA -0.948 56.817 58.000 -0.393 0.000 0.950 231 F CB 1.238 39.813 39.000 -0.707 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.546 119.417 119.070 -0.332 0.000 3.012 232 H HA 0.725 5.249 4.556 -0.053 0.000 0.367 232 H C -1.993 173.272 175.328 -0.106 0.000 1.211 232 H CA -1.002 54.890 56.048 -0.260 0.000 1.139 232 H CB 2.232 31.890 29.762 -0.173 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.116 120.483 120.570 0.049 0.000 2.785 233 I HA 0.498 4.635 4.170 -0.054 0.000 0.302 233 I C -1.224 175.027 176.117 0.224 0.000 1.069 233 I CA -0.807 60.547 61.300 0.091 0.000 1.045 233 I CB 2.297 40.431 38.000 0.223 0.000 1.236 233 I HN 0.300 nan 8.210 nan 0.000 0.429 234 D N 5.244 125.768 120.400 0.206 0.000 2.303 234 D HA 0.512 5.119 4.640 -0.054 0.000 0.236 234 D C -0.486 175.847 176.300 0.056 0.000 1.068 234 D CA 0.072 54.177 54.000 0.176 0.000 0.830 234 D CB 2.048 43.003 40.800 0.259 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.112 123.668 120.570 -0.023 0.000 2.291 235 I HA 0.131 4.269 4.170 -0.054 0.000 0.292 235 I C 0.396 176.442 176.117 -0.118 0.000 1.064 235 I CA -0.600 60.640 61.300 -0.099 0.000 1.269 235 I CB 0.323 38.212 38.000 -0.186 0.000 1.418 235 I HN 0.050 nan 8.210 nan 0.000 0.485 236 N N 8.278 126.907 118.700 -0.118 0.000 2.513 236 N HA 0.185 4.893 4.740 -0.054 0.000 0.274 236 N C -1.742 173.719 175.510 -0.081 0.000 1.189 236 N CA -1.449 51.540 53.050 -0.102 0.000 0.975 236 N CB 0.926 39.330 38.487 -0.137 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 0.758 178.075 177.300 0.029 0.000 1.144 237 P CA 1.188 64.289 63.100 0.003 0.000 0.800 237 P CB 0.138 31.847 31.700 0.016 0.000 0.772 238 N N -1.202 117.503 118.700 0.008 0.000 2.515 238 N HA 0.017 4.724 4.740 -0.054 0.000 0.185 238 N C 1.348 176.932 175.510 0.123 0.000 1.109 238 N CA 1.190 54.290 53.050 0.082 0.000 0.903 238 N CB -0.944 37.608 38.487 0.108 0.000 0.969 238 N HN 0.217 nan 8.380 nan 0.000 0.450 239 G N -0.577 108.214 108.800 -0.015 0.000 2.213 239 G HA2 -0.282 3.646 3.960 -0.054 0.000 0.226 239 G HA3 -0.282 3.646 3.960 -0.054 0.000 0.226 239 G C 0.111 174.825 174.900 -0.309 0.000 0.992 239 G CA 0.285 45.396 45.100 0.019 0.000 0.632 239 G HN 0.864 nan 8.290 nan 0.000 0.511 240 S N 0.080 115.222 115.700 -0.931 0.000 2.579 240 S HA 0.663 5.101 4.470 -0.054 0.000 0.275 240 S C 0.133 174.391 174.600 -0.569 0.000 1.345 240 S CA -0.143 57.204 58.200 -1.422 0.000 1.031 240 S CB 1.461 63.666 63.200 -1.657 0.000 0.892 240 S HN 0.696 nan 8.310 nan 0.000 0.529 241 I N 1.832 122.166 120.570 -0.394 0.000 2.418 241 I HA 0.287 4.424 4.170 -0.054 0.000 0.287 241 I C -0.307 175.766 176.117 -0.074 0.000 1.008 241 I CA -0.454 60.770 61.300 -0.126 0.000 1.104 241 I CB 2.090 40.091 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.023 119.553 114.554 -0.041 0.000 2.795 242 T HA 0.171 4.488 4.350 -0.054 0.000 0.282 242 T C -0.564 174.063 174.700 -0.121 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.101 0.000 1.012 242 T CB 1.161 69.964 68.868 -0.107 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.795 124.883 121.300 -0.354 0.000 2.304 243 W HA 0.235 4.863 4.660 -0.054 0.000 0.313 243 W C -1.198 174.992 176.519 -0.548 0.000 1.323 243 W CA -0.891 56.270 57.345 -0.308 0.000 1.223 243 W CB 0.536 29.874 29.460 -0.203 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.668 125.443 121.300 -0.875 0.000 2.407 244 W HA 0.271 4.902 4.660 -0.049 0.000 0.370 244 W C 0.897 176.950 176.519 -0.778 0.000 0.928 244 W CA -0.465 56.401 57.345 -0.800 0.000 2.005 244 W CB 0.433 29.261 29.460 -1.053 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.579 108.734 108.800 -1.075 0.000 2.532 245 G HA2 0.594 4.521 3.960 -0.054 0.000 0.291 245 G HA3 0.594 4.521 3.960 -0.054 0.000 0.291 245 G C -0.092 174.901 174.900 0.155 0.000 1.349 245 G CA -0.394 44.482 45.100 -0.373 0.000 1.038 245 G HN 0.090 nan 8.290 nan 0.000 0.518 246 A N -0.524 122.506 122.820 0.349 0.000 2.327 246 A HA 0.459 4.746 4.320 -0.054 0.000 0.255 246 A C 0.429 178.234 177.584 0.369 0.000 1.099 246 A CA -0.500 51.717 52.037 0.300 0.000 0.801 246 A CB 0.019 19.140 19.000 0.202 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N -0.019 118.793 118.700 0.188 0.000 2.492 247 N HA 0.291 4.998 4.740 -0.054 0.000 0.262 247 N C -0.648 174.852 175.510 -0.017 0.000 1.202 247 N CA 0.523 53.612 53.050 0.065 0.000 0.926 247 N CB 0.255 38.741 38.487 -0.001 0.000 1.078 247 N HN 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.280 121.767 120.570 -0.138 0.000 2.433 248 I HA 0.180 4.317 4.170 -0.054 0.000 0.292 248 I C 0.138 176.130 176.117 -0.208 0.000 1.001 248 I CA -1.134 60.048 61.300 -0.198 0.000 1.119 248 I CB 1.579 39.401 38.000 -0.296 0.000 1.289 248 I HN 0.482 nan 8.210 nan 0.000 0.438 249 D N 5.170 125.468 120.400 -0.171 0.000 2.433 249 D HA 0.100 4.707 4.640 -0.054 0.000 0.255 249 D C 1.080 177.288 176.300 -0.155 0.000 1.226 249 D CA -0.687 53.222 54.000 -0.151 0.000 1.015 249 D CB 0.631 41.360 40.800 -0.118 0.000 1.091 249 D HN 0.621 nan 8.370 nan 0.000 0.527 250 K N -0.953 119.368 120.400 -0.130 0.000 2.107 250 K HA -0.161 4.127 4.320 -0.054 0.000 0.211 250 K C 0.320 176.853 176.600 -0.112 0.000 1.049 250 K CA 1.214 57.431 56.287 -0.117 0.000 0.927 250 K CB -1.245 31.199 32.500 -0.093 0.000 0.714 250 K HN 0.378 nan 8.250 nan 0.000 0.452 251 T N 4.204 118.693 114.554 -0.108 0.000 2.793 251 T HA 0.144 4.462 4.350 -0.054 0.000 0.289 251 T C -2.410 172.218 174.700 -0.119 0.000 0.956 251 T CA -1.146 60.894 62.100 -0.100 0.000 1.177 251 T CB 0.885 69.699 68.868 -0.090 0.000 0.897 251 T HN 0.191 nan 8.240 nan 0.000 0.533 252 P HA 0.379 nan 4.420 nan 0.000 0.275 252 P C -0.544 176.701 177.300 -0.091 0.000 1.227 252 P CA -0.419 62.619 63.100 -0.102 0.000 0.781 252 P CB 0.510 32.168 31.700 -0.070 0.000 0.906 253 I N 1.191 121.703 120.570 -0.096 0.000 2.436 253 I HA 0.490 4.628 4.170 -0.054 0.000 0.289 253 I C 0.348 176.521 176.117 0.094 0.000 1.010 253 I CA -1.292 59.971 61.300 -0.061 0.000 1.098 253 I CB 1.861 39.689 38.000 -0.286 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.198 127.095 122.820 0.127 0.000 2.520 254 A HA 0.441 4.728 4.320 -0.054 0.000 0.245 254 A C 0.404 178.132 177.584 0.240 0.000 1.072 254 A CA 0.091 52.224 52.037 0.160 0.000 0.761 254 A CB -0.221 18.863 19.000 0.139 0.000 1.004 254 A HN 0.761 nan 8.150 nan 0.000 0.499 255 T N 1.784 116.441 114.554 0.171 0.000 2.786 255 T HA 0.782 5.099 4.350 -0.054 0.000 0.283 255 T C -0.259 174.548 174.700 0.178 0.000 0.992 255 T CA -0.972 61.211 62.100 0.139 0.000 0.954 255 T CB 1.262 70.085 68.868 -0.075 0.000 0.934 255 T HN 0.681 nan 8.240 nan 0.000 0.440 256 R N 1.257 121.870 120.500 0.189 0.000 2.855 256 R HA 0.934 5.241 4.340 -0.054 0.000 0.266 256 R C -0.014 176.397 176.300 0.185 0.000 1.034 256 R CA -0.567 55.600 56.100 0.112 0.000 0.944 256 R CB 1.736 32.082 30.300 0.078 0.000 1.219 256 R HN 1.313 nan 8.270 nan 0.000 0.474 257 G N 0.925 109.781 108.800 0.093 0.000 2.375 257 G HA2 -0.084 3.843 3.960 -0.054 0.000 0.663 257 G HA3 -0.084 3.843 3.960 -0.054 0.000 0.663 257 G C -1.716 173.175 174.900 -0.015 0.000 1.391 257 G CA -1.033 44.124 45.100 0.095 0.000 0.949 257 G HN 0.376 nan 8.290 nan 0.000 0.646 258 N N -0.279 118.380 118.700 -0.068 0.000 2.400 258 N HA 0.757 5.464 4.740 -0.054 0.000 0.288 258 N C 0.297 175.739 175.510 -0.113 0.000 1.024 258 N CA 0.471 53.439 53.050 -0.136 0.000 0.894 258 N CB 2.016 40.445 38.487 -0.096 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.194 108.509 108.800 -0.162 0.000 2.617 259 G HA2 0.563 4.490 3.960 -0.054 0.000 0.306 259 G HA3 0.563 4.490 3.960 -0.054 0.000 0.306 259 G C -1.036 173.822 174.900 -0.069 0.000 1.360 259 G CA -0.393 44.656 45.100 -0.085 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.077 115.584 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.285 4.470 -0.054 0.000 0.301 260 S C -1.109 173.456 174.600 -0.058 0.000 1.083 260 S CA -0.547 57.579 58.200 -0.123 0.000 1.025 260 S CB 1.333 64.412 63.200 -0.202 0.000 1.056 260 S HN 0.868 nan 8.310 nan 0.000 0.494 261 Y N -0.825 119.338 120.300 -0.229 0.000 2.609 261 Y HA 0.799 5.316 4.550 -0.055 0.000 0.336 261 Y C -2.054 173.711 175.900 -0.226 0.000 1.129 261 Y CA -1.725 56.238 58.100 -0.228 0.000 1.040 261 Y CB 0.492 38.910 38.460 -0.071 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.477 122.529 119.950 0.170 0.000 2.421 262 F HA 0.526 5.020 4.527 -0.055 0.000 0.337 262 F C 0.981 176.893 175.800 0.188 0.000 1.105 262 F CA -1.082 56.963 58.000 0.075 0.000 1.049 262 F CB 1.465 40.494 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.214 121.965 120.570 0.302 0.000 2.277 263 I HA -0.119 4.018 4.170 -0.054 0.000 0.243 263 I C 1.086 177.301 176.117 0.163 0.000 1.094 263 I CA 0.983 62.427 61.300 0.241 0.000 1.393 263 I CB -0.121 37.958 38.000 0.130 0.000 1.078 263 I HN 0.483 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.465 120.400 0.109 0.000 2.780 264 K HA 0.000 4.287 4.320 -0.054 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 -0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543