REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x5a_1_J 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 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.797 123.359 120.570 -0.015 0.000 2.353 3 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 3 I C 0.285 176.371 176.117 -0.053 0.000 0.992 3 I CA -0.807 60.478 61.300 -0.025 0.000 1.268 3 I CB 1.346 39.318 38.000 -0.047 0.000 1.387 3 I HN 0.409 nan 8.210 nan 0.000 0.478 4 K N 5.710 126.077 120.400 -0.055 0.000 2.307 4 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 4 K C -1.062 175.322 176.600 -0.359 0.000 0.973 4 K CA -0.604 55.564 56.287 -0.198 0.000 0.846 4 K CB 1.426 33.849 32.500 -0.127 0.000 1.100 4 K HN 0.532 nan 8.250 nan 0.000 0.438 5 N N 2.777 121.189 118.700 -0.480 0.000 2.437 5 N HA 0.255 4.995 4.740 -0.000 0.000 0.259 5 N C 0.022 175.235 175.510 -0.495 0.000 0.983 5 N CA -0.262 52.523 53.050 -0.441 0.000 0.937 5 N CB 0.647 38.556 38.487 -0.963 0.000 1.122 5 N HN 0.385 nan 8.380 nan 0.000 0.499 6 F N -0.202 119.829 119.950 0.135 0.000 2.390 6 F HA 0.113 4.640 4.527 0.000 0.000 0.281 6 F C 1.525 177.279 175.800 -0.077 0.000 1.016 6 F CA 0.059 58.085 58.000 0.044 0.000 1.286 6 F CB 0.155 39.155 39.000 0.001 0.000 1.134 6 F HN 0.242 nan 8.300 nan 0.000 0.597 7 T N 2.237 116.668 114.554 -0.204 0.000 3.843 7 T HA 0.294 4.644 4.350 -0.000 0.000 0.227 7 T C -0.862 173.318 174.700 -0.867 0.000 1.043 7 T CA 0.309 62.144 62.100 -0.441 0.000 1.012 7 T CB -1.442 67.199 68.868 -0.378 0.000 1.279 7 T HN -0.139 nan 8.240 nan 0.000 0.730 8 F N 0.632 120.549 119.950 -0.056 0.000 2.599 8 F HA 0.554 5.081 4.527 -0.000 0.000 0.311 8 F C -0.062 175.854 175.800 0.193 0.000 1.076 8 F CA -2.443 55.529 58.000 -0.047 0.000 0.937 8 F CB 1.224 39.980 39.000 -0.408 0.000 1.282 8 F HN 0.254 nan 8.300 nan 0.000 0.460 9 F N 0.669 120.807 119.950 0.314 0.000 2.484 9 F HA 0.540 5.067 4.527 -0.000 0.000 0.360 9 F C -0.100 175.927 175.800 0.378 0.000 1.101 9 F CA -0.245 57.919 58.000 0.273 0.000 1.251 9 F CB 0.653 39.752 39.000 0.166 0.000 1.132 9 F HN 0.280 nan 8.300 nan 0.000 0.570 10 S N 7.276 123.035 115.700 0.097 0.000 2.434 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.318 10 S C -1.752 172.706 174.600 -0.236 0.000 1.062 10 S CA -0.854 57.241 58.200 -0.175 0.000 1.116 10 S CB 1.095 64.258 63.200 -0.062 0.000 0.977 10 S HN 0.581 nan 8.310 nan 0.000 0.480 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.509 177.795 177.300 -0.022 0.000 1.150 11 P CA 1.128 64.117 63.100 -0.185 0.000 0.843 11 P CB 0.144 31.693 31.700 -0.251 0.000 0.787 12 N N -1.844 116.798 118.700 -0.097 0.000 2.275 12 N HA 0.097 4.837 4.740 -0.000 0.000 0.236 12 N C -0.187 175.295 175.510 -0.047 0.000 1.154 12 N CA 0.095 53.112 53.050 -0.056 0.000 0.866 12 N CB 0.201 38.641 38.487 -0.078 0.000 1.093 12 N HN -0.111 nan 8.380 nan 0.000 0.515 13 S N -0.664 115.019 115.700 -0.029 0.000 3.358 13 S HA -0.183 4.287 4.470 -0.000 0.000 0.309 13 S C 1.368 175.949 174.600 -0.033 0.000 1.247 13 S CA 1.724 59.923 58.200 -0.003 0.000 0.961 13 S CB -1.688 61.526 63.200 0.024 0.000 1.074 13 S HN 0.734 nan 8.310 nan 0.000 0.625 14 T N -3.503 110.994 114.554 -0.095 0.000 2.966 14 T HA 0.300 4.650 4.350 -0.000 0.000 0.254 14 T C 1.090 175.677 174.700 -0.188 0.000 0.961 14 T CA 0.387 62.425 62.100 -0.104 0.000 0.915 14 T CB 0.123 68.937 68.868 -0.090 0.000 1.186 14 T HN 0.173 nan 8.240 nan 0.000 0.505 15 E N 1.582 121.567 120.200 -0.359 0.000 2.058 15 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 15 E C -0.369 175.795 176.600 -0.728 0.000 0.997 15 E CA 1.275 57.246 56.400 -0.715 0.000 0.801 15 E CB -0.232 28.738 29.700 -1.218 0.000 0.746 15 E HN 0.639 nan 8.360 nan 0.000 0.450 16 F N 0.897 120.815 119.950 -0.054 0.000 2.449 16 F HA 0.321 4.848 4.527 -0.000 0.000 0.344 16 F C -2.205 173.613 175.800 0.030 0.000 1.180 16 F CA -3.021 54.956 58.000 -0.039 0.000 1.209 16 F CB 0.538 39.533 39.000 -0.008 0.000 1.440 16 F HN -0.164 nan 8.300 nan 0.000 0.526 17 P HA 0.241 nan 4.420 nan 0.000 0.285 17 P C -0.614 176.860 177.300 0.290 0.000 1.259 17 P CA -0.309 62.898 63.100 0.178 0.000 0.794 17 P CB 2.498 34.266 31.700 0.112 0.000 0.940 18 V N 2.909 122.977 119.914 0.256 0.000 2.350 18 V HA 0.711 4.831 4.120 -0.000 0.000 0.276 18 V C 0.223 176.384 176.094 0.112 0.000 1.028 18 V CA -0.186 62.270 62.300 0.260 0.000 0.860 18 V CB 0.673 32.623 31.823 0.212 0.000 0.990 18 V HN 0.712 nan 8.190 nan 0.000 0.453 19 G N 4.169 113.008 108.800 0.065 0.000 2.504 19 G HA2 0.382 4.342 3.960 -0.000 0.000 0.288 19 G HA3 0.382 4.342 3.960 -0.000 0.000 0.288 19 G C 0.979 175.851 174.900 -0.047 0.000 1.182 19 G CA 0.093 45.203 45.100 0.017 0.000 0.894 19 G HN 1.413 nan 8.290 nan 0.000 0.521 20 S N 0.320 116.012 115.700 -0.012 0.000 2.399 20 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 20 S C 1.954 176.530 174.600 -0.040 0.000 1.022 20 S CA 1.491 59.686 58.200 -0.008 0.000 0.983 20 S CB -0.360 62.863 63.200 0.038 0.000 0.803 20 S HN 0.741 nan 8.310 nan 0.000 0.480 21 N N 2.807 121.479 118.700 -0.047 0.000 2.270 21 N HA -0.108 4.632 4.740 -0.000 0.000 0.181 21 N C 1.080 176.504 175.510 -0.144 0.000 1.016 21 N CA 1.530 54.549 53.050 -0.052 0.000 0.870 21 N CB -1.147 37.328 38.487 -0.020 0.000 0.979 21 N HN 0.638 nan 8.380 nan 0.000 0.431 22 N N 0.691 119.236 118.700 -0.258 0.000 2.216 22 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 22 N C 0.861 176.102 175.510 -0.447 0.000 1.017 22 N CA 1.227 53.985 53.050 -0.487 0.000 0.861 22 N CB -0.049 37.883 38.487 -0.924 0.000 0.986 22 N HN 0.161 nan 8.380 nan 0.000 0.428 23 D N -0.095 120.064 120.400 -0.401 0.000 2.183 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 23 D C 2.110 178.004 176.300 -0.676 0.000 0.969 23 D CA 0.687 54.313 54.000 -0.622 0.000 0.842 23 D CB -0.581 39.895 40.800 -0.540 0.000 0.957 23 D HN 0.307 nan 8.370 nan 0.000 0.484 24 G N 0.927 109.563 108.800 -0.273 0.000 2.446 24 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 24 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 24 G C 1.635 176.479 174.900 -0.093 0.000 1.168 24 G CA 0.710 45.768 45.100 -0.069 0.000 0.771 24 G HN 0.258 nan 8.290 nan 0.000 0.551 25 K N -0.455 119.866 120.400 -0.132 0.000 2.097 25 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 25 K C 2.383 178.897 176.600 -0.142 0.000 1.050 25 K CA 0.939 57.158 56.287 -0.114 0.000 0.938 25 K CB -0.244 32.195 32.500 -0.101 0.000 0.718 25 K HN 0.295 nan 8.250 nan 0.000 0.442 26 L N 0.230 121.308 121.223 -0.242 0.000 2.027 26 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 26 L C 1.923 178.732 176.870 -0.101 0.000 1.074 26 L CA 1.756 56.461 54.840 -0.226 0.000 0.745 26 L CB -0.556 41.288 42.059 -0.360 0.000 0.898 26 L HN 0.095 nan 8.230 nan 0.000 0.433 27 Y N -0.608 119.657 120.300 -0.058 0.000 2.242 27 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 27 Y C 2.543 178.407 175.900 -0.060 0.000 1.137 27 Y CA 1.326 59.395 58.100 -0.051 0.000 1.181 27 Y CB -0.982 37.456 38.460 -0.035 0.000 0.989 27 Y HN 0.213 nan 8.280 nan 0.000 0.527 28 M N -1.173 118.459 119.600 0.054 0.000 2.117 28 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 28 M C 2.140 178.418 176.300 -0.037 0.000 1.065 28 M CA 1.770 57.048 55.300 -0.037 0.000 1.114 28 M CB -0.419 32.095 32.600 -0.144 0.000 1.361 28 M HN 0.230 nan 8.290 nan 0.000 0.408 29 M N -0.194 119.387 119.600 -0.032 0.000 2.229 29 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 29 M C 1.932 178.228 176.300 -0.007 0.000 1.063 29 M CA 1.296 56.581 55.300 -0.024 0.000 1.114 29 M CB -0.255 32.328 32.600 -0.028 0.000 1.387 29 M HN 0.254 nan 8.290 nan 0.000 0.420 30 L N -1.332 119.899 121.223 0.015 0.000 2.007 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 30 L C 2.581 179.456 176.870 0.008 0.000 1.073 30 L CA 1.428 56.281 54.840 0.021 0.000 0.744 30 L CB -0.984 41.108 42.059 0.055 0.000 0.898 30 L HN 0.190 nan 8.230 nan 0.000 0.435 31 T N -0.683 113.876 114.554 0.008 0.000 3.007 31 T HA 0.013 4.363 4.350 -0.000 0.000 0.270 31 T C 1.067 175.758 174.700 -0.016 0.000 1.107 31 T CA 0.882 62.977 62.100 -0.009 0.000 1.118 31 T CB -0.454 68.406 68.868 -0.014 0.000 0.889 31 T HN 0.653 nan 8.240 nan 0.000 0.506 32 G N 2.333 111.122 108.800 -0.019 0.000 2.368 32 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.290 32 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.290 32 G C -0.148 174.732 174.900 -0.034 0.000 1.098 32 G CA 0.437 45.522 45.100 -0.025 0.000 1.073 32 G HN 0.801 nan 8.290 nan 0.000 0.511 33 M N -0.803 118.766 119.600 -0.052 0.000 2.602 33 M HA 0.830 5.310 4.480 -0.000 0.000 0.312 33 M C -0.267 175.962 176.300 -0.120 0.000 1.181 33 M CA -0.914 54.345 55.300 -0.068 0.000 0.910 33 M CB 2.004 34.566 32.600 -0.063 0.000 1.723 33 M HN 0.149 nan 8.290 nan 0.000 0.459 34 D N 1.037 121.374 120.400 -0.106 0.000 2.588 34 D HA 0.243 4.883 4.640 -0.000 0.000 0.268 34 D C -0.072 176.121 176.300 -0.178 0.000 1.176 34 D CA -0.333 53.580 54.000 -0.145 0.000 1.080 34 D CB 0.163 40.950 40.800 -0.022 0.000 1.186 34 D HN 0.692 nan 8.370 nan 0.000 0.619 35 Y N -1.089 119.230 120.300 0.033 0.000 2.578 35 Y HA 0.199 4.749 4.550 -0.000 0.000 0.297 35 Y C 1.611 177.539 175.900 0.046 0.000 1.176 35 Y CA 0.225 58.349 58.100 0.041 0.000 1.315 35 Y CB 0.055 38.538 38.460 0.037 0.000 1.031 35 Y HN 0.081 nan 8.280 nan 0.000 0.524 36 R N -1.140 119.443 120.500 0.139 0.000 2.432 36 R HA 0.177 4.517 4.340 -0.000 0.000 0.260 36 R C 0.456 176.799 176.300 0.072 0.000 0.935 36 R CA 0.199 56.362 56.100 0.104 0.000 1.080 36 R CB 0.619 30.970 30.300 0.084 0.000 1.155 36 R HN 0.017 nan 8.270 nan 0.000 0.531 37 T N 0.101 114.689 114.554 0.057 0.000 2.804 37 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 37 T C -1.452 173.269 174.700 0.035 0.000 1.099 37 T CA -0.706 61.417 62.100 0.038 0.000 1.011 37 T CB 1.381 70.258 68.868 0.015 0.000 1.291 37 T HN 0.083 nan 8.240 nan 0.000 0.523 38 I N -0.631 119.950 120.570 0.017 0.000 3.279 38 I HA 0.748 4.918 4.170 -0.000 0.000 0.315 38 I C -1.567 174.524 176.117 -0.044 0.000 1.187 38 I CA -1.294 59.999 61.300 -0.012 0.000 0.953 38 I CB 1.937 39.930 38.000 -0.012 0.000 1.279 38 I HN 0.522 nan 8.210 nan 0.000 0.465 39 R N 2.637 123.087 120.500 -0.084 0.000 2.480 39 R HA 0.605 4.945 4.340 -0.000 0.000 0.306 39 R C -0.754 175.448 176.300 -0.162 0.000 0.958 39 R CA -0.630 55.412 56.100 -0.097 0.000 0.861 39 R CB 1.904 32.160 30.300 -0.074 0.000 1.171 39 R HN 0.716 nan 8.270 nan 0.000 0.445 40 R N 2.337 122.737 120.500 -0.166 0.000 2.604 40 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 40 R C -1.483 174.663 176.300 -0.256 0.000 1.020 40 R CA -0.714 55.248 56.100 -0.230 0.000 0.899 40 R CB 1.911 32.105 30.300 -0.177 0.000 1.205 40 R HN 0.476 nan 8.270 nan 0.000 0.450 41 K N 2.320 122.503 120.400 -0.363 0.000 2.581 41 K HA 0.300 4.620 4.320 -0.000 0.000 0.249 41 K C -1.715 174.507 176.600 -0.629 0.000 0.966 41 K CA -0.474 55.463 56.287 -0.582 0.000 0.811 41 K CB 1.328 33.253 32.500 -0.959 0.000 1.223 41 K HN 0.397 nan 8.250 nan 0.000 0.438 42 D N 4.589 124.741 120.400 -0.414 0.000 2.393 42 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 42 D C 0.254 176.401 176.300 -0.254 0.000 1.192 42 D CA -0.102 53.767 54.000 -0.218 0.000 0.882 42 D CB 0.231 40.999 40.800 -0.053 0.000 1.038 42 D HN 0.595 nan 8.370 nan 0.000 0.499 43 W N 1.830 123.141 121.300 0.019 0.000 2.402 43 W HA -0.107 4.553 4.660 -0.000 0.000 0.286 43 W C 1.045 177.575 176.519 0.018 0.000 1.221 43 W CA 0.137 57.491 57.345 0.014 0.000 1.257 43 W CB 0.096 29.564 29.460 0.013 0.000 1.120 43 W HN 0.223 nan 8.180 nan 0.000 0.551 44 S N -1.318 114.502 115.700 0.201 0.000 2.549 44 S HA 0.553 5.023 4.470 -0.000 0.000 0.280 44 S C -0.386 174.261 174.600 0.079 0.000 1.109 44 S CA -1.044 57.229 58.200 0.122 0.000 0.905 44 S CB 1.750 65.022 63.200 0.119 0.000 1.081 44 S HN -0.126 nan 8.310 nan 0.000 0.477 45 S N 3.404 119.132 115.700 0.047 0.000 2.537 45 S HA 0.311 4.781 4.470 -0.000 0.000 0.286 45 S C -2.258 172.350 174.600 0.012 0.000 1.299 45 S CA -0.382 57.832 58.200 0.023 0.000 1.067 45 S CB -0.257 62.947 63.200 0.007 0.000 0.864 45 S HN 0.598 nan 8.310 nan 0.000 0.494 46 P HA 0.221 nan 4.420 nan 0.000 0.269 46 P C -0.948 176.288 177.300 -0.107 0.000 1.215 46 P CA -0.200 62.839 63.100 -0.101 0.000 0.780 46 P CB 0.385 31.930 31.700 -0.257 0.000 0.898 47 L N 2.962 124.116 121.223 -0.115 0.000 2.322 47 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 47 L C 0.187 176.997 176.870 -0.100 0.000 1.014 47 L CA -0.713 54.078 54.840 -0.081 0.000 0.815 47 L CB 1.160 43.193 42.059 -0.044 0.000 1.247 47 L HN 0.256 nan 8.230 nan 0.000 0.421 48 N N 2.022 120.673 118.700 -0.081 0.000 2.422 48 N HA 0.394 5.134 4.740 -0.000 0.000 0.266 48 N C -0.549 174.931 175.510 -0.049 0.000 1.007 48 N CA -0.315 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.839 40.284 38.487 -0.071 0.000 1.115 48 N HN 0.575 nan 8.380 nan 0.000 0.492 49 T N -1.003 113.526 114.554 -0.043 0.000 2.965 49 T HA 0.702 5.052 4.350 -0.000 0.000 0.306 49 T C 0.502 175.188 174.700 -0.024 0.000 0.991 49 T CA -0.337 61.747 62.100 -0.028 0.000 1.001 49 T CB 1.582 70.438 68.868 -0.021 0.000 0.984 49 T HN 0.674 nan 8.240 nan 0.000 0.446 50 A N 3.525 126.333 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.134 4.320 -0.000 0.000 0.309 50 A C 0.570 178.142 177.584 -0.020 0.000 1.898 50 A CA 1.037 53.064 52.037 -0.017 0.000 0.716 50 A CB -1.633 17.360 19.000 -0.011 0.000 1.309 50 A HN 1.130 nan 8.150 nan 0.000 0.380 51 L N 1.678 122.892 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 -0.000 0.000 0.235 51 L C -0.016 176.845 176.870 -0.014 0.000 1.344 51 L CA -0.080 54.751 54.840 -0.016 0.000 1.245 51 L CB -0.936 41.117 42.059 -0.009 0.000 1.556 51 L HN 0.490 nan 8.230 nan 0.000 0.423 52 N N 0.233 118.919 118.700 -0.024 0.000 2.405 52 N HA 0.351 5.091 4.740 -0.000 0.000 0.274 52 N C -1.561 173.915 175.510 -0.057 0.000 1.170 52 N CA -0.397 52.638 53.050 -0.024 0.000 0.848 52 N CB 3.509 41.988 38.487 -0.013 0.000 1.629 52 N HN -0.126 nan 8.380 nan 0.000 0.481 53 V N 1.390 121.256 119.914 -0.080 0.000 2.444 53 V HA 0.308 4.428 4.120 -0.000 0.000 0.294 53 V C -0.653 175.310 176.094 -0.217 0.000 1.022 53 V CA -0.433 61.750 62.300 -0.196 0.000 0.850 53 V CB 1.597 33.241 31.823 -0.297 0.000 0.992 53 V HN 0.674 nan 8.190 nan 0.000 0.426 54 Q N 5.586 125.257 119.800 -0.215 0.000 2.340 54 Q HA 0.394 4.734 4.340 -0.000 0.000 0.259 54 Q C -1.751 174.139 176.000 -0.183 0.000 0.964 54 Q CA -0.633 55.101 55.803 -0.115 0.000 0.900 54 Q CB 1.076 29.792 28.738 -0.037 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.040 123.383 120.300 0.072 0.000 2.539 55 Y HA 0.033 4.583 4.550 -0.000 0.000 0.352 55 Y C 1.701 177.642 175.900 0.067 0.000 1.004 55 Y CA 0.113 58.261 58.100 0.080 0.000 1.278 55 Y CB 0.987 39.514 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.344 113.300 114.554 0.150 0.000 2.732 56 T HA -0.106 4.244 4.350 -0.000 0.000 0.261 56 T C 0.648 175.433 174.700 0.141 0.000 1.040 56 T CA 1.242 63.412 62.100 0.115 0.000 1.145 56 T CB -0.024 68.889 68.868 0.076 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.888 119.694 118.700 0.177 0.000 2.827 57 N HA 0.259 4.999 4.740 -0.000 0.000 0.240 57 N C -2.025 173.646 175.510 0.268 0.000 1.352 57 N CA -0.241 52.938 53.050 0.215 0.000 0.760 57 N CB 1.273 39.891 38.487 0.219 0.000 1.426 57 N HN 0.226 nan 8.380 nan 0.000 0.561 58 T N 0.987 115.652 114.554 0.186 0.000 2.824 58 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 58 T C -0.483 174.194 174.700 -0.039 0.000 0.993 58 T CA -0.335 61.795 62.100 0.051 0.000 0.967 58 T CB 1.194 70.072 68.868 0.017 0.000 0.960 58 T HN 0.197 nan 8.240 nan 0.000 0.441 59 S N 2.711 118.371 115.700 -0.067 0.000 2.475 59 S HA 0.703 5.173 4.470 -0.000 0.000 0.298 59 S C -0.413 173.920 174.600 -0.446 0.000 1.119 59 S CA -0.661 57.426 58.200 -0.187 0.000 1.085 59 S CB 0.514 63.894 63.200 0.300 0.000 1.028 59 S HN 0.518 nan 8.310 nan 0.000 0.489 60 I N 2.782 122.851 120.570 -0.836 0.000 2.647 60 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 60 I C -1.087 174.506 176.117 -0.873 0.000 1.078 60 I CA -0.638 60.111 61.300 -0.919 0.000 1.048 60 I CB 1.917 39.176 38.000 -1.235 0.000 1.239 60 I HN 0.456 nan 8.210 nan 0.000 0.421 61 I N 4.988 125.311 120.570 -0.411 0.000 2.382 61 I HA 0.636 4.806 4.170 -0.000 0.000 0.286 61 I C -0.236 175.833 176.117 -0.079 0.000 1.002 61 I CA -0.347 60.856 61.300 -0.162 0.000 1.135 61 I CB 1.691 39.676 38.000 -0.024 0.000 1.288 61 I HN 0.600 nan 8.210 nan 0.000 0.448 62 A N 4.282 127.142 122.820 0.066 0.000 2.353 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 62 A C 0.588 178.286 177.584 0.191 0.000 1.089 62 A CA -0.111 52.019 52.037 0.154 0.000 0.736 62 A CB 1.206 20.371 19.000 0.274 0.000 1.195 62 A HN 1.098 nan 8.150 nan 0.000 0.447 63 G N 1.261 110.145 108.800 0.139 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 1.623 176.583 174.900 0.100 0.000 1.036 63 G CA 1.297 46.485 45.100 0.147 0.000 0.824 63 G HN 2.833 nan 8.290 nan 0.000 0.504 64 G N -1.767 107.075 108.800 0.070 0.000 2.184 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 64 G C 0.486 175.535 174.900 0.248 0.000 0.975 64 G CA 0.883 46.071 45.100 0.145 0.000 0.642 64 G HN 1.059 nan 8.290 nan 0.000 0.536 65 R N -0.322 120.315 120.500 0.228 0.000 2.229 65 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 65 R C -0.539 175.940 176.300 0.298 0.000 1.009 65 R CA -1.031 55.236 56.100 0.278 0.000 0.864 65 R CB 0.787 31.242 30.300 0.260 0.000 1.085 65 R HN 0.325 nan 8.270 nan 0.000 0.453 66 Y N 4.658 125.045 120.300 0.146 0.000 2.320 66 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 66 Y C -0.866 175.121 175.900 0.145 0.000 1.055 66 Y CA -0.896 57.215 58.100 0.018 0.000 1.143 66 Y CB 0.642 39.076 38.460 -0.044 0.000 1.193 66 Y HN 0.551 nan 8.280 nan 0.000 0.477 67 F N 2.132 121.679 119.950 -0.671 0.000 2.641 67 F HA 0.626 5.153 4.527 -0.000 0.000 0.308 67 F C -1.481 173.935 175.800 -0.641 0.000 1.105 67 F CA -1.241 56.447 58.000 -0.520 0.000 0.964 67 F CB 1.311 40.170 39.000 -0.236 0.000 1.294 67 F HN 0.376 nan 8.300 nan 0.000 0.442 68 E N 2.457 122.518 120.200 -0.231 0.000 2.202 68 E HA 0.591 4.941 4.350 -0.000 0.000 0.272 68 E C -1.338 175.271 176.600 0.014 0.000 0.951 68 E CA -1.042 55.263 56.400 -0.159 0.000 0.813 68 E CB 2.578 32.246 29.700 -0.053 0.000 1.151 68 E HN 0.633 nan 8.360 nan 0.000 0.398 69 L N 4.218 125.449 121.223 0.013 0.000 2.301 69 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 69 L C -0.842 176.094 176.870 0.110 0.000 1.022 69 L CA -0.395 54.489 54.840 0.073 0.000 0.854 69 L CB 0.281 42.362 42.059 0.038 0.000 1.226 69 L HN 0.320 nan 8.230 nan 0.000 0.429 70 L N 3.935 125.217 121.223 0.099 0.000 2.295 70 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 70 L C 0.098 177.024 176.870 0.094 0.000 1.018 70 L CA -0.583 54.313 54.840 0.094 0.000 0.841 70 L CB 0.952 43.052 42.059 0.067 0.000 1.218 70 L HN 0.641 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 4.510 4.740 -0.000 0.000 0.255 71 N C -0.375 175.196 175.510 0.102 0.000 1.008 71 N CA 0.433 53.537 53.050 0.091 0.000 0.742 71 N CB -0.550 37.974 38.487 0.062 0.000 0.906 71 N HN 0.575 nan 8.380 nan 0.000 0.541 72 E N 0.793 121.085 120.200 0.153 0.000 2.092 72 E HA 0.300 4.650 4.350 -0.000 0.000 0.271 72 E C -0.867 175.859 176.600 0.211 0.000 0.919 72 E CA -0.370 56.133 56.400 0.171 0.000 0.760 72 E CB 0.908 30.720 29.700 0.186 0.000 1.106 72 E HN 0.143 nan 8.360 nan 0.000 0.408 73 T N 3.700 118.337 114.554 0.138 0.000 2.799 73 T HA 0.435 4.785 4.350 -0.000 0.000 0.286 73 T C -0.602 174.173 174.700 0.125 0.000 0.973 73 T CA -0.602 61.562 62.100 0.107 0.000 1.035 73 T CB 1.002 69.903 68.868 0.055 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.785 122.779 119.914 0.133 0.000 2.384 74 V HA 0.651 4.771 4.120 -0.000 0.000 0.287 74 V C 0.436 176.570 176.094 0.068 0.000 1.020 74 V CA -1.194 61.184 62.300 0.129 0.000 0.850 74 V CB 1.265 33.212 31.823 0.208 0.000 0.987 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.391 129.243 122.820 0.053 0.000 2.401 75 A HA 0.757 5.077 4.320 -0.000 0.000 0.259 75 A C -0.417 177.184 177.584 0.028 0.000 1.103 75 A CA -0.149 51.907 52.037 0.031 0.000 0.789 75 A CB 0.155 19.172 19.000 0.028 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.429 122.660 121.223 0.014 0.000 2.322 76 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 76 L C 0.409 177.283 176.870 0.007 0.000 1.012 76 L CA -0.842 54.003 54.840 0.008 0.000 0.815 76 L CB 1.627 43.681 42.059 -0.009 0.000 1.295 76 L HN 0.760 nan 8.230 nan 0.000 0.438 77 K N 0.504 120.909 120.400 0.009 0.000 2.205 77 K HA 0.429 4.749 4.320 -0.000 0.000 0.279 77 K C 0.045 176.645 176.600 0.000 0.000 1.027 77 K CA -0.386 55.906 56.287 0.009 0.000 0.932 77 K CB 1.290 33.801 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.506 111.306 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 -0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 -0.000 0.000 0.248 78 G C -0.463 174.435 174.900 -0.003 0.000 1.231 78 G CA -0.218 44.880 45.100 -0.004 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.034 119.362 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 79 D C 0.310 176.608 176.300 -0.004 0.000 1.155 79 D CA 1.565 55.561 54.000 -0.007 0.000 0.649 79 D CB -0.757 40.042 40.800 -0.003 0.000 1.050 79 D HN 0.397 nan 8.370 nan 0.000 0.425 80 S N -1.580 114.114 115.700 -0.009 0.000 2.651 80 S HA 0.653 5.123 4.470 -0.000 0.000 0.279 80 S C -0.624 173.958 174.600 -0.030 0.000 1.148 80 S CA -0.878 57.320 58.200 -0.004 0.000 0.837 80 S CB 2.358 65.565 63.200 0.011 0.000 1.138 80 S HN -0.035 nan 8.310 nan 0.000 0.478 81 V N 2.825 122.720 119.914 -0.030 0.000 2.318 81 V HA 0.347 4.467 4.120 -0.000 0.000 0.271 81 V C -0.659 175.343 176.094 -0.153 0.000 1.030 81 V CA -0.682 61.543 62.300 -0.126 0.000 0.844 81 V CB 0.291 32.040 31.823 -0.123 0.000 1.015 81 V HN 0.734 nan 8.190 nan 0.000 0.460 82 N N 4.170 122.753 118.700 -0.194 0.000 2.422 82 N HA 0.443 5.183 4.740 -0.000 0.000 0.266 82 N C -1.147 174.219 175.510 -0.241 0.000 1.007 82 N CA -0.405 52.580 53.050 -0.107 0.000 0.941 82 N CB 0.837 39.292 38.487 -0.052 0.000 1.115 82 N HN 0.565 nan 8.380 nan 0.000 0.492 83 Y N 2.509 122.815 120.300 0.009 0.000 2.454 83 Y HA 0.292 4.842 4.550 -0.000 0.000 0.345 83 Y C 0.081 175.957 175.900 -0.040 0.000 0.970 83 Y CA -0.873 57.202 58.100 -0.042 0.000 1.204 83 Y CB 0.485 38.971 38.460 0.043 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.694 125.167 120.570 -0.162 0.000 2.396 84 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 84 I C -0.105 175.763 176.117 -0.415 0.000 1.056 84 I CA -0.550 60.593 61.300 -0.262 0.000 1.365 84 I CB -0.260 37.464 38.000 -0.459 0.000 1.407 84 I HN 0.583 nan 8.210 nan 0.000 0.509 85 H N 3.629 122.664 119.070 -0.059 0.000 2.529 85 H HA 0.703 5.259 4.556 -0.000 0.000 0.348 85 H C -0.054 175.440 175.328 0.276 0.000 1.152 85 H CA -0.641 55.474 56.048 0.112 0.000 1.202 85 H CB 1.797 31.613 29.762 0.089 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.927 126.040 122.820 0.490 0.000 2.260 86 A HA 0.397 4.717 4.320 -0.000 0.000 0.314 86 A C -0.543 177.159 177.584 0.197 0.000 1.257 86 A CA -0.826 51.413 52.037 0.337 0.000 0.871 86 A CB 0.130 19.357 19.000 0.379 0.000 1.166 86 A HN 0.759 nan 8.150 nan 0.000 0.522 87 N N 2.493 121.238 118.700 0.074 0.000 2.407 87 N HA 0.454 5.194 4.740 -0.000 0.000 0.277 87 N C -1.264 174.217 175.510 -0.049 0.000 0.995 87 N CA -0.116 52.953 53.050 0.030 0.000 0.903 87 N CB 1.876 40.376 38.487 0.021 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.132 121.685 120.570 -0.029 0.000 2.355 88 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 88 I C -0.404 175.693 176.117 -0.033 0.000 0.999 88 I CA -0.558 60.708 61.300 -0.056 0.000 1.163 88 I CB 1.423 39.407 38.000 -0.026 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 6.927 127.301 120.400 -0.043 0.000 2.440 89 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 89 D C 0.612 176.896 176.300 -0.028 0.000 1.180 89 D CA -0.402 53.579 54.000 -0.031 0.000 0.894 89 D CB 1.485 42.267 40.800 -0.030 0.000 1.111 89 D HN 0.418 nan 8.370 nan 0.000 0.544 90 L N 2.265 123.477 121.223 -0.018 0.000 2.362 90 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 90 L C 2.335 179.200 176.870 -0.009 0.000 1.134 90 L CA 1.295 56.129 54.840 -0.010 0.000 0.807 90 L CB -0.472 41.586 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.942 110.605 114.554 -0.012 0.000 2.951 91 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 91 T C 1.271 175.965 174.700 -0.010 0.000 1.073 91 T CA 0.399 62.493 62.100 -0.009 0.000 1.134 91 T CB -0.108 68.753 68.868 -0.010 0.000 0.884 91 T HN 0.137 nan 8.240 nan 0.000 0.479 92 Q N 1.947 121.738 119.800 -0.015 0.000 3.026 92 Q HA 0.239 4.579 4.340 -0.000 0.000 0.258 92 Q C 1.148 177.139 176.000 -0.015 0.000 1.388 92 Q CA 0.023 55.816 55.803 -0.017 0.000 1.000 92 Q CB 0.026 28.750 28.738 -0.024 0.000 1.634 92 Q HN 0.437 nan 8.270 nan 0.000 0.571 93 T N 0.920 115.469 114.554 -0.008 0.000 2.649 93 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 93 T C 1.564 176.262 174.700 -0.004 0.000 1.036 93 T CA 2.098 64.196 62.100 -0.003 0.000 1.157 93 T CB 0.225 69.093 68.868 0.001 0.000 0.861 93 T HN 0.642 nan 8.240 nan 0.000 0.445 94 A N 1.214 124.030 122.820 -0.005 0.000 1.930 94 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 94 A C 1.160 178.737 177.584 -0.012 0.000 1.176 94 A CA 0.725 52.759 52.037 -0.004 0.000 0.632 94 A CB 0.107 19.106 19.000 -0.002 0.000 0.819 94 A HN 0.506 nan 8.150 nan 0.000 0.445 95 N N -0.157 118.530 118.700 -0.021 0.000 2.750 95 N HA 0.187 4.927 4.740 -0.000 0.000 0.253 95 N C -2.517 172.961 175.510 -0.054 0.000 1.408 95 N CA -0.897 52.131 53.050 -0.036 0.000 0.780 95 N CB 1.457 39.927 38.487 -0.029 0.000 1.191 95 N HN 0.222 nan 8.380 nan 0.000 0.511 96 P HA -0.012 nan 4.420 nan 0.000 0.225 96 P C 0.438 177.658 177.300 -0.133 0.000 1.156 96 P CA 0.647 63.700 63.100 -0.078 0.000 0.787 96 P CB 0.735 32.399 31.700 -0.060 0.000 0.802 97 V N 0.768 120.559 119.914 -0.204 0.000 2.513 97 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 97 V C 0.299 176.266 176.094 -0.213 0.000 1.035 97 V CA -0.422 61.681 62.300 -0.328 0.000 0.889 97 V CB 1.556 32.938 31.823 -0.736 0.000 0.988 97 V HN 0.209 nan 8.190 nan 0.000 0.440 98 S N 4.736 120.342 115.700 -0.156 0.000 2.564 98 S HA 0.813 5.283 4.470 -0.000 0.000 0.274 98 S C -1.257 173.342 174.600 -0.002 0.000 1.124 98 S CA -0.889 57.274 58.200 -0.062 0.000 0.869 98 S CB 1.658 64.838 63.200 -0.032 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.362 123.620 121.223 0.057 0.000 2.331 99 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 99 L C 0.002 176.942 176.870 0.118 0.000 1.022 99 L CA -0.644 54.278 54.840 0.136 0.000 0.812 99 L CB 2.070 44.243 42.059 0.190 0.000 1.257 99 L HN 1.012 nan 8.230 nan 0.000 0.435 100 S N 0.895 116.681 115.700 0.143 0.000 2.569 100 S HA 0.850 5.320 4.470 -0.000 0.000 0.280 100 S C -0.853 173.833 174.600 0.143 0.000 1.111 100 S CA -0.817 57.446 58.200 0.106 0.000 0.887 100 S CB 2.170 65.398 63.200 0.047 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.788 124.674 122.820 0.109 0.000 2.267 101 A HA 0.727 5.047 4.320 -0.000 0.000 0.315 101 A C -0.228 177.426 177.584 0.116 0.000 1.297 101 A CA -0.628 51.479 52.037 0.115 0.000 0.865 101 A CB 0.331 19.375 19.000 0.072 0.000 1.165 101 A HN 0.834 nan 8.150 nan 0.000 0.513 102 E N 0.859 121.175 120.200 0.193 0.000 2.263 102 E HA 0.379 4.729 4.350 -0.000 0.000 0.264 102 E C 0.693 177.435 176.600 0.238 0.000 0.923 102 E CA -0.241 56.249 56.400 0.151 0.000 0.802 102 E CB 1.538 31.255 29.700 0.027 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.776 112.868 114.554 0.151 0.000 3.035 103 T HA 0.183 4.533 4.350 -0.000 0.000 0.268 103 T C 0.603 175.411 174.700 0.180 0.000 1.109 103 T CA 0.479 62.680 62.100 0.168 0.000 1.119 103 T CB 0.092 69.007 68.868 0.078 0.000 0.900 103 T HN 0.424 nan 8.240 nan 0.000 0.503 104 A N 0.852 123.676 122.820 0.008 0.000 2.593 104 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 104 A C -0.977 176.270 177.584 -0.563 0.000 1.126 104 A CA -0.943 50.843 52.037 -0.419 0.000 0.695 104 A CB 0.895 19.767 19.000 -0.213 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.501 119.704 118.700 -0.829 0.000 2.415 105 N HA 0.076 4.816 4.740 -0.000 0.000 0.250 105 N C -0.742 174.757 175.510 -0.018 0.000 1.127 105 N CA -0.008 52.846 53.050 -0.327 0.000 0.945 105 N CB 0.023 38.326 38.487 -0.306 0.000 1.196 105 N HN 0.486 nan 8.380 nan 0.000 0.499 106 N N 1.489 120.356 118.700 0.279 0.000 2.376 106 N HA 0.035 4.775 4.740 -0.000 0.000 0.249 106 N C -0.589 175.008 175.510 0.145 0.000 1.140 106 N CA -0.086 53.022 53.050 0.095 0.000 0.870 106 N CB 0.239 38.663 38.487 -0.106 0.000 1.124 106 N HN 0.290 nan 8.380 nan 0.000 0.505 107 S N 1.852 117.668 115.700 0.194 0.000 2.544 107 S HA -0.017 4.453 4.470 -0.000 0.000 0.290 107 S C 1.407 176.060 174.600 0.088 0.000 1.276 107 S CA -0.274 58.018 58.200 0.155 0.000 1.075 107 S CB 0.379 63.646 63.200 0.111 0.000 0.849 107 S HN 0.527 nan 8.310 nan 0.000 0.494 108 N N 1.945 120.692 118.700 0.079 0.000 2.250 108 N HA 0.138 4.878 4.740 -0.000 0.000 0.190 108 N C 1.000 176.534 175.510 0.039 0.000 1.116 108 N CA 0.467 53.542 53.050 0.042 0.000 0.881 108 N CB -0.401 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 0.239 109.083 108.800 0.072 0.000 2.225 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 109 G C -0.271 174.623 174.900 -0.010 0.000 1.024 109 G CA 0.459 45.617 45.100 0.097 0.000 0.784 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.952 120.817 119.914 -0.081 0.000 2.529 110 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 110 V C 0.872 176.643 176.094 -0.539 0.000 1.028 110 V CA 0.038 62.216 62.300 -0.203 0.000 1.074 110 V CB 1.441 33.194 31.823 -0.117 0.000 0.958 110 V HN 0.414 nan 8.190 nan 0.000 0.481 111 D N 5.152 125.165 120.400 -0.645 0.000 2.455 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.234 111 D C 1.172 177.174 176.300 -0.498 0.000 1.224 111 D CA -0.227 53.169 54.000 -1.007 0.000 0.999 111 D CB 0.475 40.983 40.800 -0.486 0.000 1.072 111 D HN 0.603 nan 8.370 nan 0.000 0.514 112 I N 0.325 120.642 120.570 -0.423 0.000 2.928 112 I HA -0.031 4.139 4.170 -0.000 0.000 0.266 112 I C 1.114 177.221 176.117 -0.018 0.000 1.234 112 I CA 0.286 61.514 61.300 -0.120 0.000 1.483 112 I CB -0.060 37.922 38.000 -0.030 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.438 120.166 118.700 0.046 0.000 2.424 113 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 113 N C 1.045 176.578 175.510 0.037 0.000 1.060 113 N CA 0.602 53.700 53.050 0.080 0.000 0.901 113 N CB -0.106 38.474 38.487 0.155 0.000 0.979 113 N HN 0.534 nan 8.380 nan 0.000 0.451 114 N N -0.486 118.222 118.700 0.013 0.000 2.397 114 N HA 0.118 4.858 4.740 -0.000 0.000 0.190 114 N C 0.837 176.340 175.510 -0.013 0.000 1.099 114 N CA 0.328 53.382 53.050 0.007 0.000 0.876 114 N CB 1.573 40.073 38.487 0.021 0.000 1.143 114 N HN 0.093 nan 8.380 nan 0.000 0.468 115 G N 0.031 108.806 108.800 -0.042 0.000 2.921 115 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 115 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 115 G C -0.795 174.077 174.900 -0.047 0.000 1.370 115 G CA -0.283 44.793 45.100 -0.041 0.000 0.847 115 G HN 0.096 nan 8.290 nan 0.000 0.532 116 S N -1.631 114.044 115.700 -0.040 0.000 2.669 116 S HA 0.837 5.307 4.470 -0.000 0.000 0.270 116 S C 0.453 175.024 174.600 -0.049 0.000 1.225 116 S CA 0.382 58.560 58.200 -0.036 0.000 0.991 116 S CB 1.237 64.422 63.200 -0.025 0.000 0.987 116 S HN 2.589 nan 8.310 nan 0.000 0.552 117 G N -0.847 107.928 108.800 -0.042 0.000 2.440 117 G HA2 0.176 4.136 3.960 -0.000 0.000 0.684 117 G HA3 0.176 4.136 3.960 -0.000 0.000 0.684 117 G C -1.323 173.552 174.900 -0.042 0.000 1.309 117 G CA -0.542 44.532 45.100 -0.044 0.000 0.931 117 G HN 1.317 nan 8.290 nan 0.000 0.612 118 V N 0.946 120.840 119.914 -0.034 0.000 2.407 118 V HA 0.582 4.702 4.120 -0.000 0.000 0.278 118 V C 0.549 176.632 176.094 -0.019 0.000 1.037 118 V CA -0.603 61.682 62.300 -0.025 0.000 0.900 118 V CB 1.287 33.097 31.823 -0.022 0.000 0.983 118 V HN 0.994 nan 8.190 nan 0.000 0.459 119 L N 6.598 127.819 121.223 -0.004 0.000 2.290 119 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 119 L C -0.087 176.822 176.870 0.066 0.000 1.078 119 L CA 0.283 55.140 54.840 0.028 0.000 0.815 119 L CB 0.483 42.579 42.059 0.062 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.820 125.273 120.400 0.089 0.000 2.323 120 K HA 0.673 4.993 4.320 -0.000 0.000 0.259 120 K C -1.631 175.098 176.600 0.216 0.000 0.947 120 K CA -0.744 55.631 56.287 0.146 0.000 0.819 120 K CB 2.513 35.069 32.500 0.093 0.000 1.109 120 K HN 0.446 nan 8.250 nan 0.000 0.429 121 V N 3.628 123.704 119.914 0.270 0.000 2.612 121 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 121 V C -1.006 175.193 176.094 0.176 0.000 1.059 121 V CA -0.813 61.621 62.300 0.222 0.000 0.886 121 V CB 1.463 33.401 31.823 0.191 0.000 1.007 121 V HN 1.049 nan 8.190 nan 0.000 0.426 122 C N 7.110 126.385 119.300 -0.040 0.000 2.585 122 C HA 0.536 4.996 4.460 -0.000 0.000 0.406 122 C C 1.132 176.110 174.990 -0.020 0.000 1.312 122 C CA 0.207 59.031 59.018 -0.324 0.000 1.924 122 C CB -0.510 26.943 27.740 -0.479 0.000 2.578 122 C HN 0.979 nan 8.230 nan 0.000 0.580 123 F N 1.700 121.588 119.950 -0.104 0.000 2.834 123 F HA 0.534 5.061 4.527 -0.000 0.000 0.332 123 F C -0.036 175.740 175.800 -0.039 0.000 1.056 123 F CA -0.347 57.616 58.000 -0.061 0.000 1.178 123 F CB -0.012 38.947 39.000 -0.068 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.868 120.964 120.400 -0.507 0.000 2.756 124 D HA 0.535 5.175 4.640 -0.000 0.000 0.226 124 D C -1.179 174.955 176.300 -0.277 0.000 1.186 124 D CA -0.235 53.579 54.000 -0.310 0.000 0.845 124 D CB 3.019 43.626 40.800 -0.322 0.000 1.610 124 D HN 0.095 nan 8.370 nan 0.000 0.465 125 I N 1.741 122.185 120.570 -0.209 0.000 2.411 125 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 125 I C -0.659 175.320 176.117 -0.230 0.000 1.012 125 I CA -0.863 60.252 61.300 -0.308 0.000 1.119 125 I CB 1.850 39.650 38.000 -0.333 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.931 124.708 119.914 -0.229 0.000 2.357 126 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 126 V C 0.206 176.210 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.841 126 V CB 1.577 33.334 31.823 -0.109 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.996 118.477 114.554 -0.121 0.000 2.845 127 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 127 T C 0.366 175.026 174.700 -0.067 0.000 0.980 127 T CA -0.342 61.700 62.100 -0.096 0.000 1.071 127 T CB 1.302 70.118 68.868 -0.087 0.000 0.941 127 T HN 0.889 nan 8.240 nan 0.000 0.487 128 T N -0.493 114.029 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 -0.000 0.000 0.289 128 T C 0.369 175.053 174.700 -0.028 0.000 1.044 128 T CA -0.851 61.227 62.100 -0.038 0.000 1.023 128 T CB 1.641 70.490 68.868 -0.032 0.000 1.123 128 T HN 0.569 nan 8.240 nan 0.000 0.512 129 S N -0.168 115.518 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.122 4.470 -0.000 0.000 0.292 129 S C 1.615 176.207 174.600 -0.013 0.000 1.108 129 S CA -0.284 57.906 58.200 -0.017 0.000 0.992 129 S CB 0.398 63.588 63.200 -0.016 0.000 1.269 129 S HN 1.144 nan 8.310 nan 0.000 0.528 130 G N -0.245 108.549 108.800 -0.010 0.000 2.572 130 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 130 G HA3 0.099 4.059 3.960 -0.000 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 -3.887 110.661 114.554 -0.010 0.000 2.978 131 T HA 0.524 4.874 4.350 -0.000 0.000 0.248 131 T C 0.983 175.675 174.700 -0.014 0.000 1.018 131 T CA 0.958 63.051 62.100 -0.011 0.000 1.026 131 T CB 1.085 69.947 68.868 -0.010 0.000 1.032 131 T HN 0.610 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 0.478 4.438 3.960 -0.000 0.000 0.308 132 G HA3 0.478 4.438 3.960 -0.000 0.000 0.308 132 G C -1.733 173.149 174.900 -0.029 0.000 1.286 132 G CA -0.431 44.655 45.100 -0.023 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.329 121.221 119.914 -0.037 0.000 2.508 133 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 133 V C 1.699 177.769 176.094 -0.040 0.000 1.041 133 V CA 0.931 63.204 62.300 -0.045 0.000 1.016 133 V CB 0.805 32.594 31.823 -0.057 0.000 0.984 133 V HN 1.111 nan 8.190 nan 0.000 0.478 134 T N 0.040 114.569 114.554 -0.041 0.000 3.042 134 T HA 0.180 4.530 4.350 -0.000 0.000 0.245 134 T C 0.631 175.308 174.700 -0.039 0.000 1.029 134 T CA 0.536 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.307 69.157 68.868 -0.031 0.000 0.917 134 T HN 0.834 nan 8.240 nan 0.000 0.467 135 S N -0.157 115.514 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 135 S C -1.367 173.195 174.600 -0.064 0.000 1.153 135 S CA -0.802 57.368 58.200 -0.050 0.000 0.835 135 S CB 1.939 65.111 63.200 -0.045 0.000 1.122 135 S HN 0.216 nan 8.310 nan 0.000 0.462 136 T N 1.661 116.180 114.554 -0.058 0.000 2.881 136 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 136 T C -1.234 173.436 174.700 -0.051 0.000 1.000 136 T CA -0.728 61.335 62.100 -0.062 0.000 0.978 136 T CB 1.605 70.441 68.868 -0.053 0.000 0.997 136 T HN 0.751 nan 8.240 nan 0.000 0.443 137 K N 3.778 124.141 120.400 -0.061 0.000 2.507 137 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 137 K C -2.803 173.775 176.600 -0.037 0.000 0.943 137 K CA -2.253 54.006 56.287 -0.045 0.000 0.808 137 K CB 1.798 34.267 32.500 -0.051 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.237 177.069 177.300 0.009 0.000 1.244 138 P CA -0.565 62.543 63.100 0.013 0.000 0.801 138 P CB 0.770 32.488 31.700 0.029 0.000 1.006 139 I N 1.483 122.069 120.570 0.026 0.000 2.575 139 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 139 I C 0.760 176.894 176.117 0.029 0.000 1.085 139 I CA -0.519 60.799 61.300 0.030 0.000 1.403 139 I CB 0.859 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 6.806 126.732 119.914 0.020 0.000 2.673 140 V HA -0.055 4.065 4.120 -0.000 0.000 0.303 140 V C 0.567 176.667 176.094 0.010 0.000 1.046 140 V CA -0.212 62.094 62.300 0.010 0.000 1.126 140 V CB 0.116 31.945 31.823 0.009 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.854 122.653 119.800 -0.003 0.000 2.390 141 Q HA 0.295 4.635 4.340 -0.000 0.000 0.249 141 Q C -0.221 175.773 176.000 -0.011 0.000 0.996 141 Q CA -0.228 55.569 55.803 -0.010 0.000 0.899 141 Q CB 0.980 29.702 28.738 -0.027 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.645 116.195 114.554 -0.006 0.000 2.780 142 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 142 T C 0.049 174.742 174.700 -0.013 0.000 0.949 142 T CA -0.366 61.730 62.100 -0.006 0.000 1.074 142 T CB 0.734 69.603 68.868 0.001 0.000 0.910 142 T HN 0.309 nan 8.240 nan 0.000 0.501 143 S N 3.096 118.788 115.700 -0.013 0.000 2.528 143 S HA 0.300 4.770 4.470 -0.000 0.000 0.303 143 S C 0.258 174.851 174.600 -0.012 0.000 1.123 143 S CA -0.833 57.358 58.200 -0.015 0.000 1.138 143 S CB 0.545 63.735 63.200 -0.016 0.000 0.984 143 S HN 0.669 nan 8.310 nan 0.000 0.474 144 T N 5.086 119.632 114.554 -0.013 0.000 2.729 144 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 144 T C -0.087 174.607 174.700 -0.009 0.000 0.928 144 T CA -0.187 61.907 62.100 -0.009 0.000 1.045 144 T CB -0.164 68.699 68.868 -0.008 0.000 0.902 144 T HN 0.379 nan 8.240 nan 0.000 0.500 145 L N 2.357 123.576 121.223 -0.007 0.000 2.354 145 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 145 L C 1.034 177.901 176.870 -0.005 0.000 1.008 145 L CA -0.971 53.865 54.840 -0.007 0.000 0.819 145 L CB 1.905 43.959 42.059 -0.008 0.000 1.339 145 L HN 0.387 nan 8.230 nan 0.000 0.420 146 D N -0.160 120.237 120.400 -0.004 0.000 2.269 146 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 146 D C 0.216 176.514 176.300 -0.004 0.000 0.962 146 D CA 0.888 54.886 54.000 -0.002 0.000 0.884 146 D CB 0.781 41.581 40.800 -0.001 0.000 1.023 146 D HN 0.341 nan 8.370 nan 0.000 0.484 147 S N -0.849 114.848 115.700 -0.004 0.000 2.546 147 S HA 0.607 5.077 4.470 -0.000 0.000 0.272 147 S C -1.414 173.182 174.600 -0.007 0.000 1.140 147 S CA -0.759 57.437 58.200 -0.006 0.000 0.920 147 S CB 0.605 63.802 63.200 -0.005 0.000 1.083 147 S HN 0.091 nan 8.310 nan 0.000 0.476 148 I N 3.130 123.696 120.570 -0.008 0.000 2.436 148 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 148 I C -0.263 175.848 176.117 -0.010 0.000 1.010 148 I CA -0.603 60.691 61.300 -0.009 0.000 1.098 148 I CB 2.155 40.149 38.000 -0.010 0.000 1.266 148 I HN 0.563 nan 8.210 nan 0.000 0.434 149 S N 6.396 122.090 115.700 -0.010 0.000 2.498 149 S HA 0.677 5.147 4.470 -0.000 0.000 0.324 149 S C -1.052 173.541 174.600 -0.011 0.000 1.071 149 S CA -0.456 57.737 58.200 -0.011 0.000 1.113 149 S CB 1.038 64.233 63.200 -0.010 0.000 0.976 149 S HN 0.451 nan 8.310 nan 0.000 0.462 150 V N 5.605 125.512 119.914 -0.012 0.000 2.925 150 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 150 V C 0.201 176.287 176.094 -0.012 0.000 1.104 150 V CA -0.746 61.547 62.300 -0.012 0.000 0.954 150 V CB 2.256 34.072 31.823 -0.011 0.000 1.022 150 V HN 0.992 nan 8.190 nan 0.000 0.427 151 N N 2.360 121.053 118.700 -0.012 0.000 2.085 151 N HA 0.048 4.788 4.740 -0.000 0.000 0.191 151 N C -0.181 175.322 175.510 -0.012 0.000 1.058 151 N CA 1.083 54.126 53.050 -0.012 0.000 0.849 151 N CB 0.150 38.631 38.487 -0.011 0.000 1.038 151 N HN 0.714 nan 8.380 nan 0.000 0.434 152 D N -0.034 120.359 120.400 -0.011 0.000 2.527 152 D HA 0.404 5.044 4.640 -0.000 0.000 0.233 152 D C -0.663 175.631 176.300 -0.010 0.000 1.063 152 D CA -0.306 53.687 54.000 -0.011 0.000 0.880 152 D CB 2.978 43.773 40.800 -0.010 0.000 1.457 152 D HN -0.012 nan 8.370 nan 0.000 0.475 153 M N 0.539 120.132 119.600 -0.010 0.000 2.433 153 M HA 0.271 4.751 4.480 -0.000 0.000 0.290 153 M C -1.716 174.579 176.300 -0.009 0.000 1.173 153 M CA -0.303 54.991 55.300 -0.010 0.000 0.905 153 M CB 2.370 34.964 32.600 -0.010 0.000 1.692 153 M HN 0.134 nan 8.290 nan 0.000 0.462 154 T N 3.577 118.126 114.554 -0.009 0.000 2.842 154 T HA 0.514 4.864 4.350 -0.000 0.000 0.308 154 T C -0.809 173.886 174.700 -0.008 0.000 1.041 154 T CA -0.532 61.563 62.100 -0.008 0.000 0.964 154 T CB 0.901 69.764 68.868 -0.008 0.000 0.972 154 T HN 0.425 nan 8.240 nan 0.000 0.460 155 V N 3.682 123.591 119.914 -0.007 0.000 2.370 155 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 155 V C 1.357 177.447 176.094 -0.007 0.000 1.029 155 V CA -0.375 61.921 62.300 -0.007 0.000 0.870 155 V CB 1.370 33.189 31.823 -0.006 0.000 0.984 155 V HN 1.055 nan 8.190 nan 0.000 0.451 156 S N 3.186 118.882 115.700 -0.007 0.000 2.470 156 S HA 0.151 4.621 4.470 -0.000 0.000 0.222 156 S C 1.157 175.753 174.600 -0.006 0.000 1.024 156 S CA 0.438 58.634 58.200 -0.007 0.000 0.931 156 S CB 0.267 63.462 63.200 -0.008 0.000 0.791 156 S HN 0.803 nan 8.310 nan 0.000 0.513 157 G N 0.872 109.669 108.800 -0.005 0.000 3.365 157 G HA2 0.607 4.567 3.960 -0.000 0.000 0.185 157 G HA3 0.607 4.567 3.960 -0.000 0.000 0.185 157 G C -0.703 174.195 174.900 -0.003 0.000 1.565 157 G CA -0.428 44.670 45.100 -0.004 0.000 0.984 157 G HN 0.399 nan 8.290 nan 0.000 0.604 158 S N -0.700 114.999 115.700 -0.002 0.000 2.538 158 S HA 0.521 4.991 4.470 -0.000 0.000 0.288 158 S C -0.668 173.931 174.600 -0.001 0.000 1.108 158 S CA -0.335 57.865 58.200 -0.001 0.000 0.971 158 S CB 1.575 64.775 63.200 0.000 0.000 1.041 158 S HN 0.390 nan 8.310 nan 0.000 0.483 159 I N 2.409 122.979 120.570 -0.002 0.000 2.371 159 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 159 I C -0.133 175.983 176.117 -0.001 0.000 1.028 159 I CA -0.314 60.985 61.300 -0.002 0.000 1.345 159 I CB 0.821 38.819 38.000 -0.004 0.000 1.407 159 I HN 0.539 nan 8.210 nan 0.000 0.501 160 D N 6.807 127.206 120.400 -0.001 0.000 2.373 160 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 160 D C -0.550 175.750 176.300 -0.001 0.000 1.091 160 D CA -0.399 53.601 54.000 0.000 0.000 0.840 160 D CB 1.079 41.880 40.800 0.002 0.000 1.060 160 D HN 0.302 nan 8.370 nan 0.000 0.502 161 V N 1.822 121.734 119.914 -0.002 0.000 2.850 161 V HA 0.775 4.895 4.120 -0.000 0.000 0.315 161 V C -2.378 173.712 176.094 -0.006 0.000 1.064 161 V CA -2.115 60.181 62.300 -0.006 0.000 0.979 161 V CB 1.092 32.910 31.823 -0.008 0.000 1.039 161 V HN 0.418 nan 8.190 nan 0.000 0.452 162 P HA 0.370 nan 4.420 nan 0.000 0.268 162 P C -0.902 176.391 177.300 -0.012 0.000 1.205 162 P CA 0.011 63.106 63.100 -0.009 0.000 0.771 162 P CB 0.761 32.453 31.700 -0.015 0.000 0.858 163 V N 3.686 123.600 119.914 0.001 0.000 2.588 163 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 163 V C -0.127 175.988 176.094 0.035 0.000 1.042 163 V CA -0.531 61.777 62.300 0.012 0.000 0.877 163 V CB 1.657 33.494 31.823 0.023 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 2.033 121.866 119.800 0.056 0.000 2.356 164 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 164 Q C -0.654 175.548 176.000 0.336 0.000 1.058 164 Q CA -0.615 55.281 55.803 0.156 0.000 0.802 164 Q CB 2.927 31.713 28.738 0.080 0.000 1.303 164 Q HN 0.948 nan 8.270 nan 0.000 0.444 165 T N -0.550 114.190 114.554 0.309 0.000 2.887 165 T HA 0.792 5.142 4.350 -0.000 0.000 0.288 165 T C -1.014 173.711 174.700 0.043 0.000 1.021 165 T CA -0.823 61.399 62.100 0.204 0.000 1.000 165 T CB 1.531 70.456 68.868 0.095 0.000 1.034 165 T HN 0.392 nan 8.240 nan 0.000 0.467 166 L N 1.194 122.283 121.223 -0.222 0.000 2.526 166 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 166 L C -0.949 175.785 176.870 -0.226 0.000 0.943 166 L CA -0.142 54.477 54.840 -0.369 0.000 0.859 166 L CB 2.486 43.962 42.059 -0.972 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.084 118.569 114.554 -0.115 0.000 2.771 167 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 167 T C -0.780 173.903 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.711 62.100 -0.043 0.000 0.978 167 T CB 1.359 70.220 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.796 123.715 119.914 0.008 0.000 2.409 168 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 168 V C 0.043 176.184 176.094 0.078 0.000 1.020 168 V CA -0.892 61.433 62.300 0.040 0.000 0.848 168 V CB 1.727 33.580 31.823 0.049 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.520 123.763 120.200 0.072 0.000 1.932 169 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 169 E C 1.129 177.783 176.600 0.090 0.000 1.099 169 E CA -0.087 56.358 56.400 0.075 0.000 0.970 169 E CB 1.309 31.040 29.700 0.052 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.401 125.286 122.820 0.109 0.000 2.024 170 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 170 A C 1.165 178.809 177.584 0.100 0.000 1.164 170 A CA 1.251 53.361 52.037 0.122 0.000 0.643 170 A CB -0.256 18.829 19.000 0.142 0.000 0.806 170 A HN 0.681 nan 8.150 nan 0.000 0.451 171 G N -2.131 106.707 108.800 0.062 0.000 2.570 171 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 171 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 171 G C -0.069 174.812 174.900 -0.032 0.000 1.257 171 G CA -0.192 44.924 45.100 0.026 0.000 0.846 171 G HN 0.803 nan 8.290 nan 0.000 0.627 172 N N -0.843 117.815 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 172 N C 1.662 177.089 175.510 -0.137 0.000 1.097 172 N CA 2.725 55.689 53.050 -0.142 0.000 0.786 172 N CB -1.097 37.243 38.487 -0.245 0.000 1.137 172 N HN 2.681 nan 8.380 nan 0.000 0.566 173 G N -0.553 108.204 108.800 -0.070 0.000 2.195 173 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 173 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 173 G C -0.063 174.834 174.900 -0.005 0.000 0.984 173 G CA 0.336 45.412 45.100 -0.040 0.000 0.633 173 G HN 0.413 nan 8.290 nan 0.000 0.525 174 L N 1.289 122.505 121.223 -0.011 0.000 2.367 174 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 174 L C 0.254 177.202 176.870 0.130 0.000 1.129 174 L CA -0.020 54.854 54.840 0.056 0.000 0.839 174 L CB 1.299 43.386 42.059 0.046 0.000 1.133 174 L HN 0.360 nan 8.230 nan 0.000 0.453 175 Q N 4.896 124.819 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.920 4.340 -0.000 0.000 0.268 175 Q C -1.917 174.264 176.000 0.301 0.000 1.045 175 Q CA -0.739 55.200 55.803 0.226 0.000 0.811 175 Q CB 1.569 30.442 28.738 0.224 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.692 124.050 121.223 0.226 0.000 2.341 176 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 176 L C -0.501 176.440 176.870 0.119 0.000 1.005 176 L CA -0.874 54.068 54.840 0.171 0.000 0.818 176 L CB 1.915 44.050 42.059 0.126 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.058 123.930 119.800 0.120 0.000 2.381 177 Q HA 0.451 4.791 4.340 -0.000 0.000 0.263 177 Q C -1.601 174.413 176.000 0.023 0.000 1.030 177 Q CA -0.726 55.134 55.803 0.094 0.000 0.772 177 Q CB 1.622 30.487 28.738 0.211 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.578 123.778 121.223 -0.039 0.000 2.295 178 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 178 L C 0.178 177.108 176.870 0.100 0.000 1.035 178 L CA -0.147 54.691 54.840 -0.003 0.000 0.806 178 L CB 1.892 43.908 42.059 -0.072 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.696 117.337 114.554 0.146 0.000 2.815 179 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 179 T C -0.523 174.255 174.700 0.130 0.000 1.000 179 T CA -0.731 61.466 62.100 0.162 0.000 0.958 179 T CB 1.143 70.054 68.868 0.071 0.000 0.944 179 T HN 0.418 nan 8.240 nan 0.000 0.442 180 K N 3.316 123.800 120.400 0.140 0.000 2.274 180 K HA 0.484 4.804 4.320 -0.000 0.000 0.262 180 K C -0.836 175.721 176.600 -0.072 0.000 0.961 180 K CA -0.753 55.489 56.287 -0.075 0.000 0.833 180 K CB 0.769 33.028 32.500 -0.402 0.000 1.102 180 K HN 0.424 nan 8.250 nan 0.000 0.436 181 K N 2.888 123.247 120.400 -0.068 0.000 2.324 181 K HA 0.169 4.489 4.320 -0.000 0.000 0.253 181 K C -0.247 176.328 176.600 -0.041 0.000 0.932 181 K CA -0.861 55.401 56.287 -0.041 0.000 0.799 181 K CB 1.432 33.920 32.500 -0.020 0.000 1.154 181 K HN 0.806 nan 8.250 nan 0.000 0.425 182 N N 1.739 120.417 118.700 -0.036 0.000 2.753 182 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 182 N C -0.280 175.202 175.510 -0.047 0.000 1.097 182 N CA 1.386 54.417 53.050 -0.032 0.000 0.786 182 N CB -1.149 37.328 38.487 -0.017 0.000 1.137 182 N HN 0.970 nan 8.380 nan 0.000 0.566 183 N N -1.866 116.787 118.700 -0.078 0.000 2.800 183 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 183 N C 0.029 175.489 175.510 -0.083 0.000 1.078 183 N CA 1.856 54.841 53.050 -0.107 0.000 0.804 183 N CB -1.047 37.392 38.487 -0.079 0.000 1.135 183 N HN 0.753 nan 8.380 nan 0.000 0.565 184 D N -1.442 118.927 120.400 -0.052 0.000 3.081 184 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 184 D C -0.220 176.111 176.300 0.052 0.000 1.388 184 D CA -0.010 53.999 54.000 0.015 0.000 1.245 184 D CB -0.077 40.740 40.800 0.029 0.000 1.319 184 D HN 0.135 nan 8.370 nan 0.000 0.377 185 L N 2.539 123.793 121.223 0.053 0.000 2.313 185 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 185 L C -1.049 175.711 176.870 -0.183 0.000 1.092 185 L CA -0.159 54.671 54.840 -0.016 0.000 0.831 185 L CB 1.129 43.210 42.059 0.037 0.000 1.159 185 L HN -0.077 nan 8.230 nan 0.000 0.442 186 V N 6.877 126.554 119.914 -0.394 0.000 2.495 186 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 186 V C 0.022 175.889 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.456 0.000 0.871 186 V CB 1.716 33.025 31.823 -0.856 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.486 124.943 120.570 -0.188 0.000 2.389 187 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 187 I C -0.619 175.438 176.117 -0.100 0.000 0.999 187 I CA -0.750 60.468 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 7.169 127.004 119.914 -0.132 0.000 2.394 188 V HA 0.421 4.541 4.120 -0.000 0.000 0.282 188 V C 0.113 175.988 176.094 -0.365 0.000 1.031 188 V CA -0.597 61.580 62.300 -0.205 0.000 0.881 188 V CB 1.407 33.098 31.823 -0.220 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.065 124.395 120.500 -0.283 0.000 2.343 189 R HA 0.539 4.879 4.340 -0.000 0.000 0.320 189 R C -1.270 174.794 176.300 -0.393 0.000 0.956 189 R CA -0.397 55.518 56.100 -0.309 0.000 0.836 189 R CB 1.341 31.617 30.300 -0.041 0.000 1.151 189 R HN 0.500 nan 8.270 nan 0.000 0.450 190 F N 3.134 122.904 119.950 -0.299 0.000 2.396 190 F HA 0.410 4.937 4.527 -0.000 0.000 0.343 190 F C 0.200 175.648 175.800 -0.587 0.000 1.104 190 F CA 0.016 57.891 58.000 -0.209 0.000 1.161 190 F CB 0.468 39.482 39.000 0.022 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.234 119.901 119.950 0.309 0.000 2.726 191 F HA 0.755 5.282 4.527 -0.000 0.000 0.324 191 F C 0.618 176.509 175.800 0.152 0.000 1.140 191 F CA -0.693 57.421 58.000 0.189 0.000 0.964 191 F CB 1.107 40.181 39.000 0.123 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 0.331 0.000 2.632 192 G HA2 0.125 4.085 3.960 -0.000 0.000 0.224 192 G HA3 0.125 4.085 3.960 -0.000 0.000 0.224 192 G C -1.186 173.789 174.900 0.125 0.000 1.341 192 G CA -0.465 44.742 45.100 0.179 0.000 0.880 192 G HN 0.941 nan 8.290 nan 0.000 0.566 193 S N -1.143 114.592 115.700 0.058 0.000 2.614 193 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 193 S C -0.163 174.405 174.600 -0.054 0.000 1.161 193 S CA -0.297 57.916 58.200 0.021 0.000 0.969 193 S CB 2.000 65.212 63.200 0.019 0.000 1.059 193 S HN 1.206 nan 8.310 nan 0.000 0.482 194 V N 3.373 123.224 119.914 -0.105 0.000 2.567 194 V HA 0.832 4.952 4.120 -0.000 0.000 0.289 194 V C 0.234 176.167 176.094 -0.268 0.000 1.049 194 V CA -0.304 61.845 62.300 -0.253 0.000 0.969 194 V CB 1.319 32.859 31.823 -0.473 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 2.038 117.558 115.700 -0.300 0.000 2.570 195 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 195 S C -0.525 173.897 174.600 -0.297 0.000 1.149 195 S CA -0.845 57.194 58.200 -0.269 0.000 0.837 195 S CB 1.169 64.259 63.200 -0.183 0.000 1.124 195 S HN 0.878 nan 8.310 nan 0.000 0.465 196 N N -0.544 117.992 118.700 -0.274 0.000 2.696 196 N HA -0.179 4.561 4.740 -0.000 0.000 0.256 196 N C -1.095 174.207 175.510 -0.347 0.000 1.031 196 N CA 0.905 53.792 53.050 -0.272 0.000 0.730 196 N CB -1.375 36.986 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.116 120.197 120.570 -0.429 0.000 2.865 197 I HA 0.363 4.533 4.170 -0.000 0.000 0.302 197 I C -1.057 174.806 176.117 -0.424 0.000 1.140 197 I CA -0.446 60.548 61.300 -0.510 0.000 1.021 197 I CB 2.038 39.564 38.000 -0.791 0.000 1.233 197 I HN 0.113 nan 8.210 nan 0.000 0.427 198 Q N 4.394 123.982 119.800 -0.355 0.000 2.387 198 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 198 Q C -1.105 175.019 176.000 0.206 0.000 1.089 198 Q CA -1.186 54.525 55.803 -0.155 0.000 0.824 198 Q CB 2.063 30.536 28.738 -0.440 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.193 120.362 120.400 0.258 0.000 2.484 199 K HA 0.237 4.557 4.320 -0.000 0.000 0.280 199 K C 0.625 177.150 176.600 -0.125 0.000 1.013 199 K CA 0.689 57.056 56.287 0.133 0.000 1.029 199 K CB 0.063 32.691 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.228 110.454 108.800 -0.956 0.000 2.199 200 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 200 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 200 G C -0.678 173.910 174.900 -0.520 0.000 0.982 200 G CA -0.002 44.399 45.100 -1.166 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.147 122.233 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.279 4.660 -0.000 0.000 0.321 201 W C 0.627 177.056 176.519 -0.150 0.000 1.203 201 W CA -0.756 56.479 57.345 -0.184 0.000 1.214 201 W CB 0.422 29.811 29.460 -0.119 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.640 121.381 118.700 0.069 0.000 2.513 202 N HA 0.096 4.836 4.740 -0.000 0.000 0.268 202 N C -0.006 175.577 175.510 0.121 0.000 1.180 202 N CA -0.375 52.703 53.050 0.046 0.000 0.948 202 N CB 0.416 38.931 38.487 0.047 0.000 1.083 202 N HN 0.125 nan 8.380 nan 0.000 0.455 203 M N 2.052 121.704 119.600 0.087 0.000 2.238 203 M HA 0.017 4.497 4.480 -0.000 0.000 0.347 203 M C 1.403 177.778 176.300 0.126 0.000 1.173 203 M CA 0.143 55.493 55.300 0.083 0.000 1.147 203 M CB 0.635 33.281 32.600 0.077 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.816 116.568 115.700 0.088 0.000 2.603 204 S HA 0.075 4.545 4.470 -0.000 0.000 0.229 204 S C 0.909 175.574 174.600 0.107 0.000 0.972 204 S CA 0.320 58.578 58.200 0.097 0.000 0.935 204 S CB -0.392 62.832 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.725 109.603 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 -0.000 0.000 0.164 205 G HA3 0.498 4.458 3.960 -0.000 0.000 0.164 205 G C -0.636 174.385 174.900 0.201 0.000 1.326 205 G CA -0.590 44.586 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.969 115.625 114.554 0.170 0.000 2.916 206 T HA 0.178 4.528 4.350 -0.000 0.000 0.303 206 T C -0.670 174.241 174.700 0.352 0.000 1.025 206 T CA 0.185 62.402 62.100 0.195 0.000 1.142 206 T CB 0.518 69.455 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.931 123.254 121.300 0.039 0.000 2.215 207 W HA 0.419 5.079 4.660 -0.000 0.000 0.342 207 W C -0.155 176.394 176.519 0.051 0.000 1.237 207 W CA -1.317 56.057 57.345 0.049 0.000 1.283 207 W CB 0.084 29.572 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.642 123.704 119.914 0.246 0.000 2.585 208 V HA -0.098 4.022 4.120 -0.000 0.000 0.296 208 V C 0.214 176.434 176.094 0.210 0.000 1.035 208 V CA -0.293 62.111 62.300 0.174 0.000 1.084 208 V CB -0.274 31.637 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.359 123.865 120.400 0.177 0.000 2.472 209 D HA 0.033 4.673 4.640 -0.000 0.000 0.237 209 D C 1.213 177.666 176.300 0.256 0.000 1.141 209 D CA 0.080 54.201 54.000 0.202 0.000 0.875 209 D CB 0.430 41.342 40.800 0.188 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.554 123.176 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 -0.000 0.000 0.248 210 R C -0.905 175.501 176.300 0.177 0.000 1.143 210 R CA 1.579 57.783 56.100 0.174 0.000 0.957 210 R CB -0.785 29.592 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.101 nan 4.420 nan 0.000 0.228 211 P C 0.204 177.492 177.300 -0.020 0.000 1.151 211 P CA 1.235 64.381 63.100 0.077 0.000 0.770 211 P CB 0.056 31.790 31.700 0.057 0.000 0.786 212 F N -1.474 118.543 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 -0.000 0.000 0.305 212 F C 1.195 177.125 175.800 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 2.749 123.424 120.500 0.292 0.000 2.442 213 R HA 0.141 4.481 4.340 -0.000 0.000 0.291 213 R C -2.339 174.071 176.300 0.183 0.000 1.069 213 R CA -1.448 54.773 56.100 0.202 0.000 1.022 213 R CB -0.178 30.213 30.300 0.150 0.000 0.976 213 R HN -0.064 nan 8.270 nan 0.000 0.443 214 P HA 0.083 nan 4.420 nan 0.000 0.278 214 P C -0.298 177.050 177.300 0.081 0.000 1.258 214 P CA -0.228 62.953 63.100 0.135 0.000 0.811 214 P CB 1.127 32.828 31.700 0.001 0.000 1.063 215 A N 1.135 124.008 122.820 0.088 0.000 1.968 215 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 215 A C 1.187 178.795 177.584 0.040 0.000 1.169 215 A CA 1.538 53.611 52.037 0.060 0.000 0.638 215 A CB -0.798 18.237 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 0.035 0.000 2.413 216 A HA 0.582 4.902 4.320 -0.000 0.000 0.307 216 A C -0.170 177.406 177.584 -0.014 0.000 1.087 216 A CA -0.322 51.724 52.037 0.015 0.000 0.750 216 A CB 0.817 19.831 19.000 0.023 0.000 1.296 216 A HN 0.896 nan 8.150 nan 0.000 0.423 217 V N 1.875 121.776 119.914 -0.023 0.000 2.644 217 V HA 0.140 4.260 4.120 -0.000 0.000 0.305 217 V C -0.589 175.469 176.094 -0.059 0.000 1.053 217 V CA 0.716 62.992 62.300 -0.041 0.000 1.186 217 V CB 0.510 32.325 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.997 124.730 119.800 -0.111 0.000 2.333 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 218 Q C -0.606 175.363 176.000 -0.052 0.000 1.007 218 Q CA -0.226 55.499 55.803 -0.129 0.000 0.810 218 Q CB 1.896 30.432 28.738 -0.337 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.404 119.098 115.700 -0.011 0.000 2.430 219 S HA 0.494 4.964 4.470 -0.000 0.000 0.289 219 S C 0.053 174.682 174.600 0.047 0.000 1.143 219 S CA -0.509 57.730 58.200 0.065 0.000 1.067 219 S CB 0.277 63.418 63.200 -0.099 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.752 125.070 121.223 0.158 0.000 2.298 220 L HA 0.484 4.824 4.340 -0.000 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 0.166 0.000 0.824 220 L CB 1.326 43.536 42.059 0.251 0.000 1.221 220 L HN 0.293 nan 8.230 nan 0.000 0.418 221 V N 2.397 122.313 119.914 0.004 0.000 2.555 221 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 221 V C 0.828 176.756 176.094 -0.278 0.000 1.044 221 V CA -0.089 62.103 62.300 -0.180 0.000 1.026 221 V CB 1.043 32.768 31.823 -0.164 0.000 0.981 221 V HN 0.905 nan 8.190 nan 0.000 0.480 222 G N 2.479 110.698 108.800 -0.969 0.000 2.630 222 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 222 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 222 G C -1.490 172.816 174.900 -0.990 0.000 1.285 222 G CA -0.461 43.868 45.100 -1.286 0.000 0.958 222 G HN 0.748 nan 8.290 nan 0.000 0.479 223 H N 0.032 118.791 119.070 -0.519 0.000 2.679 223 H HA 0.439 4.995 4.556 -0.000 0.000 0.360 223 H C -1.187 174.105 175.328 -0.059 0.000 1.105 223 H CA -0.615 55.288 56.048 -0.241 0.000 1.196 223 H CB 1.738 31.440 29.762 -0.101 0.000 1.636 223 H HN 0.197 nan 8.280 nan 0.000 0.531 224 F N 2.687 122.395 119.950 -0.403 0.000 2.438 224 F HA 0.281 4.808 4.527 -0.000 0.000 0.360 224 F C 1.097 176.689 175.800 -0.348 0.000 1.118 224 F CA -0.319 57.544 58.000 -0.228 0.000 1.164 224 F CB 0.514 39.444 39.000 -0.117 0.000 1.131 224 F HN 0.538 nan 8.300 nan 0.000 0.527 225 A N 3.033 125.918 122.820 0.108 0.000 2.566 225 A HA 0.387 4.707 4.320 -0.000 0.000 0.245 225 A C 1.386 179.041 177.584 0.119 0.000 1.056 225 A CA 0.574 52.698 52.037 0.146 0.000 0.757 225 A CB -0.793 18.301 19.000 0.156 0.000 0.979 225 A HN 1.606 nan 8.150 nan 0.000 0.508 226 G N 2.288 111.179 108.800 0.151 0.000 2.155 226 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 226 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 226 G C 0.315 175.277 174.900 0.103 0.000 0.983 226 G CA 0.834 46.005 45.100 0.119 0.000 0.676 226 G HN 0.992 nan 8.290 nan 0.000 0.528 227 R N -1.119 119.443 120.500 0.103 0.000 2.930 227 R HA 0.539 4.879 4.340 -0.000 0.000 0.257 227 R C -0.499 175.905 176.300 0.172 0.000 1.107 227 R CA -0.905 55.246 56.100 0.085 0.000 0.999 227 R CB 0.798 31.123 30.300 0.042 0.000 1.209 227 R HN -0.038 nan 8.270 nan 0.000 0.486 228 D N 0.749 121.244 120.400 0.159 0.000 2.368 228 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 228 D C -0.163 176.257 176.300 0.199 0.000 1.112 228 D CA 0.427 54.550 54.000 0.205 0.000 0.834 228 D CB 0.523 41.398 40.800 0.126 0.000 0.953 228 D HN 0.501 nan 8.370 nan 0.000 0.505 229 T N -1.521 113.143 114.554 0.183 0.000 2.928 229 T HA 0.665 5.015 4.350 -0.000 0.000 0.284 229 T C 0.369 175.249 174.700 0.301 0.000 1.008 229 T CA -0.670 61.583 62.100 0.254 0.000 1.057 229 T CB 2.138 71.166 68.868 0.267 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.958 116.821 115.700 0.271 0.000 2.704 230 S HA 0.923 5.393 4.470 -0.000 0.000 0.296 230 S C -0.991 173.650 174.600 0.069 0.000 1.138 230 S CA -1.061 57.164 58.200 0.042 0.000 0.875 230 S CB 1.388 64.588 63.200 0.001 0.000 1.151 230 S HN 1.150 nan 8.310 nan 0.000 0.500 231 F N -1.779 117.982 119.950 -0.316 0.000 2.715 231 F HA 0.815 5.342 4.527 -0.000 0.000 0.318 231 F C -0.871 174.735 175.800 -0.324 0.000 1.141 231 F CA -0.949 56.815 58.000 -0.393 0.000 0.950 231 F CB 1.236 39.811 39.000 -0.708 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.548 119.419 119.070 -0.331 0.000 3.012 232 H HA 0.724 5.280 4.556 -0.000 0.000 0.367 232 H C -1.994 173.272 175.328 -0.104 0.000 1.211 232 H CA -1.001 54.891 56.048 -0.259 0.000 1.139 232 H CB 2.230 31.889 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.112 120.487 120.570 0.049 0.000 2.740 233 I HA 0.498 4.668 4.170 -0.000 0.000 0.303 233 I C -1.219 175.032 176.117 0.224 0.000 1.044 233 I CA -0.806 60.549 61.300 0.091 0.000 1.064 233 I CB 2.291 40.425 38.000 0.223 0.000 1.249 233 I HN 0.300 nan 8.210 nan 0.000 0.433 234 D N 5.257 125.780 120.400 0.206 0.000 2.303 234 D HA 0.511 5.151 4.640 -0.000 0.000 0.236 234 D C -0.486 175.848 176.300 0.056 0.000 1.068 234 D CA 0.073 54.178 54.000 0.176 0.000 0.830 234 D CB 2.044 43.000 40.800 0.260 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.110 123.666 120.570 -0.023 0.000 2.291 235 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 235 I C 0.393 176.439 176.117 -0.118 0.000 1.064 235 I CA -0.602 60.639 61.300 -0.099 0.000 1.269 235 I CB 0.328 38.216 38.000 -0.186 0.000 1.418 235 I HN 0.049 nan 8.210 nan 0.000 0.485 236 N N 8.280 126.909 118.700 -0.118 0.000 2.513 236 N HA 0.185 4.925 4.740 -0.000 0.000 0.274 236 N C -1.744 173.718 175.510 -0.081 0.000 1.189 236 N CA -1.449 51.540 53.050 -0.102 0.000 0.975 236 N CB 0.931 39.336 38.487 -0.137 0.000 1.157 236 N HN 0.244 nan 8.380 nan 0.000 0.465 237 P HA -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.759 178.076 177.300 0.029 0.000 1.144 237 P CA 1.186 64.287 63.100 0.003 0.000 0.800 237 P CB 0.138 31.847 31.700 0.015 0.000 0.772 238 N N -1.204 117.501 118.700 0.008 0.000 2.515 238 N HA 0.017 4.757 4.740 -0.000 0.000 0.185 238 N C 1.348 176.931 175.510 0.122 0.000 1.109 238 N CA 1.191 54.290 53.050 0.082 0.000 0.903 238 N CB -0.940 37.611 38.487 0.107 0.000 0.969 238 N HN 0.217 nan 8.380 nan 0.000 0.450 239 G N -0.576 108.215 108.800 -0.016 0.000 2.213 239 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 239 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 239 G C 0.110 174.824 174.900 -0.310 0.000 0.992 239 G CA 0.283 45.395 45.100 0.019 0.000 0.632 239 G HN 0.864 nan 8.290 nan 0.000 0.511 240 S N 0.080 115.220 115.700 -0.932 0.000 2.579 240 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 240 S C 0.131 174.389 174.600 -0.570 0.000 1.345 240 S CA -0.142 57.205 58.200 -1.422 0.000 1.031 240 S CB 1.462 63.666 63.200 -1.660 0.000 0.892 240 S HN 0.697 nan 8.310 nan 0.000 0.529 241 I N 1.821 122.155 120.570 -0.394 0.000 2.418 241 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 241 I C -0.311 175.761 176.117 -0.074 0.000 1.008 241 I CA -0.454 60.770 61.300 -0.126 0.000 1.104 241 I CB 2.094 40.095 38.000 0.001 0.000 1.264 241 I HN 0.623 nan 8.210 nan 0.000 0.438 242 T N 5.019 119.548 114.554 -0.041 0.000 2.795 242 T HA 0.170 4.520 4.350 -0.000 0.000 0.282 242 T C -0.563 174.064 174.700 -0.122 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.102 0.000 1.012 242 T CB 1.158 69.962 68.868 -0.108 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.801 124.889 121.300 -0.354 0.000 2.304 243 W HA 0.233 4.893 4.660 -0.000 0.000 0.313 243 W C -1.196 174.995 176.519 -0.547 0.000 1.323 243 W CA -0.885 56.275 57.345 -0.308 0.000 1.223 243 W CB 0.530 29.868 29.460 -0.203 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.668 125.444 121.300 -0.874 0.000 2.407 244 W HA 0.270 4.930 4.660 -0.000 0.000 0.370 244 W C 0.901 176.954 176.519 -0.776 0.000 0.928 244 W CA -0.464 56.402 57.345 -0.798 0.000 2.005 244 W CB 0.430 29.260 29.460 -1.051 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.584 108.739 108.800 -1.076 0.000 2.532 245 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 245 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 245 G C -0.091 174.901 174.900 0.153 0.000 1.349 245 G CA -0.394 44.481 45.100 -0.375 0.000 1.038 245 G HN 0.090 nan 8.290 nan 0.000 0.518 246 A N -0.523 122.505 122.820 0.347 0.000 2.327 246 A HA 0.457 4.777 4.320 -0.000 0.000 0.255 246 A C 0.428 178.232 177.584 0.368 0.000 1.099 246 A CA -0.502 51.714 52.037 0.299 0.000 0.801 246 A CB 0.018 19.139 19.000 0.201 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N 0.001 118.813 118.700 0.187 0.000 2.492 247 N HA 0.284 5.024 4.740 -0.000 0.000 0.262 247 N C -0.643 174.856 175.510 -0.019 0.000 1.202 247 N CA 0.536 53.623 53.050 0.063 0.000 0.926 247 N CB 0.240 38.726 38.487 -0.003 0.000 1.078 247 N HN 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.279 121.766 120.570 -0.139 0.000 2.433 248 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 248 I C 0.188 176.180 176.117 -0.209 0.000 1.001 248 I CA -1.129 60.051 61.300 -0.199 0.000 1.119 248 I CB 1.576 39.397 38.000 -0.298 0.000 1.289 248 I HN 0.484 nan 8.210 nan 0.000 0.438 249 D N 5.195 125.492 120.400 -0.172 0.000 2.447 249 D HA 0.096 4.736 4.640 -0.000 0.000 0.265 249 D C 1.071 177.277 176.300 -0.156 0.000 1.250 249 D CA -0.647 53.262 54.000 -0.152 0.000 1.046 249 D CB 0.607 41.336 40.800 -0.119 0.000 1.095 249 D HN 0.617 nan 8.370 nan 0.000 0.555 250 K N -1.017 119.305 120.400 -0.131 0.000 2.089 250 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 250 K C 0.343 176.876 176.600 -0.112 0.000 1.048 250 K CA 1.106 57.323 56.287 -0.117 0.000 0.926 250 K CB -1.169 31.275 32.500 -0.093 0.000 0.714 250 K HN 0.361 nan 8.250 nan 0.000 0.448 251 T N 4.115 118.604 114.554 -0.108 0.000 2.817 251 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 251 T C -2.422 172.206 174.700 -0.120 0.000 0.958 251 T CA -1.145 60.895 62.100 -0.100 0.000 1.157 251 T CB 0.959 69.773 68.868 -0.090 0.000 0.898 251 T HN 0.180 nan 8.240 nan 0.000 0.536 252 P HA 0.410 nan 4.420 nan 0.000 0.279 252 P C -0.587 176.658 177.300 -0.091 0.000 1.239 252 P CA -0.463 62.576 63.100 -0.102 0.000 0.789 252 P CB 0.547 32.205 31.700 -0.070 0.000 0.933 253 I N 1.201 121.713 120.570 -0.097 0.000 2.436 253 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 253 I C 0.348 176.522 176.117 0.095 0.000 1.010 253 I CA -1.287 59.976 61.300 -0.061 0.000 1.098 253 I CB 1.861 39.688 38.000 -0.288 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.201 127.099 122.820 0.129 0.000 2.520 254 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 254 A C 0.402 178.132 177.584 0.243 0.000 1.072 254 A CA 0.088 52.222 52.037 0.162 0.000 0.761 254 A CB -0.219 18.866 19.000 0.141 0.000 1.004 254 A HN 0.761 nan 8.150 nan 0.000 0.499 255 T N 1.780 116.438 114.554 0.174 0.000 2.786 255 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 255 T C -0.261 174.547 174.700 0.180 0.000 0.992 255 T CA -0.973 61.213 62.100 0.142 0.000 0.954 255 T CB 1.260 70.086 68.868 -0.071 0.000 0.934 255 T HN 0.681 nan 8.240 nan 0.000 0.440 256 R N 1.258 121.873 120.500 0.191 0.000 2.855 256 R HA 0.934 5.274 4.340 -0.000 0.000 0.266 256 R C -0.012 176.400 176.300 0.185 0.000 1.034 256 R CA -0.565 55.604 56.100 0.114 0.000 0.944 256 R CB 1.737 32.085 30.300 0.079 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 3.876 3.960 -0.000 0.000 0.663 257 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.663 257 G C -1.716 173.175 174.900 -0.015 0.000 1.391 257 G CA -1.033 44.123 45.100 0.094 0.000 0.949 257 G HN 0.376 nan 8.290 nan 0.000 0.646 258 N N -0.280 118.379 118.700 -0.068 0.000 2.400 258 N HA 0.757 5.497 4.740 -0.000 0.000 0.288 258 N C 0.296 175.737 175.510 -0.114 0.000 1.024 258 N CA 0.469 53.437 53.050 -0.137 0.000 0.894 258 N CB 2.016 40.445 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 -0.163 0.000 2.617 259 G HA2 0.564 4.524 3.960 -0.000 0.000 0.306 259 G HA3 0.564 4.524 3.960 -0.000 0.000 0.306 259 G C -1.035 173.823 174.900 -0.070 0.000 1.360 259 G CA -0.392 44.657 45.100 -0.086 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.082 115.580 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 -0.000 0.000 0.301 260 S C -1.112 173.453 174.600 -0.059 0.000 1.083 260 S CA -0.546 57.580 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 0.867 nan 8.310 nan 0.000 0.494 261 Y N -0.827 119.335 120.300 -0.229 0.000 2.609 261 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 261 Y C -2.051 173.714 175.900 -0.226 0.000 1.129 261 Y CA -1.723 56.240 58.100 -0.228 0.000 1.040 261 Y CB 0.491 38.908 38.460 -0.072 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.483 122.535 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 -0.000 0.000 0.337 262 F C 0.982 176.895 175.800 0.188 0.000 1.105 262 F CA -1.081 56.964 58.000 0.075 0.000 1.049 262 F CB 1.461 40.490 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.217 121.968 120.570 0.302 0.000 2.277 263 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 263 I C 1.087 177.301 176.117 0.163 0.000 1.094 263 I CA 0.979 62.424 61.300 0.241 0.000 1.393 263 I CB -0.120 37.958 38.000 0.130 0.000 1.078 263 I HN 0.482 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 4.320 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 -0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543