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_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 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.795 123.356 120.570 -0.015 0.000 2.353 3 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 3 I C 0.283 176.368 176.117 -0.053 0.000 0.992 3 I CA -0.808 60.477 61.300 -0.025 0.000 1.268 3 I CB 1.350 39.322 38.000 -0.047 0.000 1.387 3 I HN 0.409 nan 8.210 nan 0.000 0.478 4 K N 5.710 126.078 120.400 -0.055 0.000 2.307 4 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 4 K C -1.063 175.322 176.600 -0.359 0.000 0.973 4 K CA -0.603 55.565 56.287 -0.198 0.000 0.846 4 K CB 1.424 33.848 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 4.994 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 -0.442 0.000 0.937 5 N CB 0.646 38.555 38.487 -0.963 0.000 1.122 5 N HN 0.385 nan 8.380 nan 0.000 0.499 6 F N -0.204 119.827 119.950 0.135 0.000 2.390 6 F HA 0.113 4.640 4.527 -0.000 0.000 0.281 6 F C 1.522 177.276 175.800 -0.077 0.000 1.016 6 F CA 0.059 58.085 58.000 0.044 0.000 1.286 6 F CB 0.157 39.158 39.000 0.001 0.000 1.134 6 F HN 0.242 nan 8.300 nan 0.000 0.597 7 T N 2.235 116.667 114.554 -0.204 0.000 3.843 7 T HA 0.295 4.645 4.350 -0.000 0.000 0.227 7 T C -0.862 173.317 174.700 -0.868 0.000 1.043 7 T CA 0.307 62.142 62.100 -0.441 0.000 1.012 7 T CB -1.438 67.203 68.868 -0.378 0.000 1.279 7 T HN -0.139 nan 8.240 nan 0.000 0.730 8 F N 0.634 120.550 119.950 -0.056 0.000 2.599 8 F HA 0.555 5.082 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 -2.444 55.528 58.000 -0.046 0.000 0.937 8 F CB 1.223 39.979 39.000 -0.408 0.000 1.282 8 F HN 0.255 nan 8.300 nan 0.000 0.460 9 F N 0.663 120.801 119.950 0.314 0.000 2.484 9 F HA 0.541 5.068 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 -0.246 57.918 58.000 0.273 0.000 1.251 9 F CB 0.654 39.753 39.000 0.166 0.000 1.132 9 F HN 0.280 nan 8.300 nan 0.000 0.570 10 S N 7.268 123.026 115.700 0.097 0.000 2.434 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.318 10 S C -1.753 172.706 174.600 -0.236 0.000 1.062 10 S CA -0.854 57.241 58.200 -0.174 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 -0.080 nan 4.420 nan 0.000 0.216 11 P C 0.508 177.795 177.300 -0.022 0.000 1.150 11 P CA 1.127 64.117 63.100 -0.185 0.000 0.843 11 P CB 0.144 31.694 31.700 -0.251 0.000 0.787 12 N N -1.842 116.800 118.700 -0.097 0.000 2.275 12 N HA 0.097 4.837 4.740 -0.000 0.000 0.236 12 N C -0.188 175.294 175.510 -0.047 0.000 1.154 12 N CA 0.095 53.111 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 -0.668 115.015 115.700 -0.030 0.000 3.358 13 S HA -0.183 4.287 4.470 -0.000 0.000 0.309 13 S C 1.368 175.948 174.600 -0.033 0.000 1.247 13 S CA 1.725 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 -3.502 110.995 114.554 -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 1.580 121.564 120.200 -0.360 0.000 2.058 15 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 15 E C -0.370 175.792 176.600 -0.729 0.000 0.997 15 E CA 1.272 57.243 56.400 -0.715 0.000 0.801 15 E CB -0.231 28.738 29.700 -1.219 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 -2.206 173.612 175.800 0.030 0.000 1.180 16 F CA -3.022 54.955 58.000 -0.039 0.000 1.209 16 F CB 0.542 39.537 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 0.113 0.000 0.940 18 V N 2.915 122.983 119.914 0.256 0.000 2.350 18 V HA 0.710 4.830 4.120 -0.000 0.000 0.276 18 V C 0.225 176.385 176.094 0.111 0.000 1.028 18 V CA -0.186 62.270 62.300 0.260 0.000 0.860 18 V CB 0.670 32.620 31.823 0.212 0.000 0.990 18 V HN 0.711 nan 8.190 nan 0.000 0.453 19 G N 4.172 113.011 108.800 0.064 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 0.980 175.851 174.900 -0.047 0.000 1.182 19 G CA 0.093 45.203 45.100 0.016 0.000 0.894 19 G HN 1.413 nan 8.290 nan 0.000 0.521 20 S N 0.325 116.018 115.700 -0.012 0.000 2.399 20 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 20 S C 1.956 176.531 174.600 -0.040 0.000 1.022 20 S CA 1.492 59.688 58.200 -0.008 0.000 0.983 20 S CB -0.361 62.862 63.200 0.038 0.000 0.803 20 S HN 0.741 nan 8.310 nan 0.000 0.480 21 N N 2.810 121.482 118.700 -0.047 0.000 2.270 21 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 21 N C 1.082 176.506 175.510 -0.144 0.000 1.016 21 N CA 1.533 54.552 53.050 -0.052 0.000 0.870 21 N CB -1.149 37.326 38.487 -0.021 0.000 0.979 21 N HN 0.638 nan 8.380 nan 0.000 0.431 22 N N 0.692 119.237 118.700 -0.258 0.000 2.216 22 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 22 N C 0.862 176.104 175.510 -0.447 0.000 1.017 22 N CA 1.230 53.988 53.050 -0.487 0.000 0.861 22 N CB -0.050 37.882 38.487 -0.924 0.000 0.986 22 N HN 0.161 nan 8.380 nan 0.000 0.428 23 D N -0.098 120.062 120.400 -0.401 0.000 2.183 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 23 D C 2.109 178.005 176.300 -0.674 0.000 0.969 23 D CA 0.687 54.314 54.000 -0.622 0.000 0.842 23 D CB -0.581 39.896 40.800 -0.539 0.000 0.957 23 D HN 0.308 nan 8.370 nan 0.000 0.484 24 G N 0.926 109.563 108.800 -0.272 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 1.634 176.479 174.900 -0.092 0.000 1.168 24 G CA 0.709 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 2.383 178.898 176.600 -0.142 0.000 1.050 25 K CA 0.940 57.159 56.287 -0.113 0.000 0.938 25 K CB -0.244 32.196 32.500 -0.101 0.000 0.718 25 K HN 0.295 nan 8.250 nan 0.000 0.442 26 L N 0.227 121.304 121.223 -0.242 0.000 2.027 26 L HA -0.174 4.165 4.340 -0.000 0.000 0.206 26 L C 1.922 178.732 176.870 -0.100 0.000 1.074 26 L CA 1.754 56.459 54.840 -0.225 0.000 0.745 26 L CB -0.554 41.290 42.059 -0.359 0.000 0.898 26 L HN 0.094 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 -0.149 4.400 4.550 -0.000 0.000 0.291 27 Y C 2.543 178.406 175.900 -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 37.457 38.460 -0.035 0.000 0.989 27 Y HN 0.212 nan 8.280 nan 0.000 0.527 28 M N -1.172 118.460 119.600 0.054 0.000 2.132 28 M HA -0.243 4.237 4.480 -0.000 0.000 0.263 28 M C 2.139 178.417 176.300 -0.037 0.000 1.065 28 M CA 1.770 57.047 55.300 -0.037 0.000 1.122 28 M CB -0.419 32.095 32.600 -0.144 0.000 1.365 28 M HN 0.231 nan 8.290 nan 0.000 0.411 29 M N -0.194 119.388 119.600 -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 1.297 56.582 55.300 -0.024 0.000 1.114 29 M CB -0.256 32.327 32.600 -0.028 0.000 1.387 29 M HN 0.254 nan 8.290 nan 0.000 0.420 30 L N -1.332 119.900 121.223 0.015 0.000 2.007 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 30 L C 2.582 179.456 176.870 0.008 0.000 1.073 30 L CA 1.429 56.281 54.840 0.021 0.000 0.744 30 L CB -0.984 41.107 42.059 0.054 0.000 0.898 30 L HN 0.190 nan 8.230 nan 0.000 0.435 31 T N -0.682 113.877 114.554 0.008 0.000 3.007 31 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 31 T C 1.067 175.757 174.700 -0.016 0.000 1.107 31 T CA 0.883 62.977 62.100 -0.009 0.000 1.118 31 T CB -0.455 68.405 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 -0.215 3.745 3.960 -0.000 0.000 0.290 32 G HA3 -0.215 3.745 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 -0.802 118.767 119.600 -0.052 0.000 2.602 33 M HA 0.830 5.310 4.480 -0.000 0.000 0.312 33 M C -0.266 175.963 176.300 -0.120 0.000 1.181 33 M CA -0.913 54.346 55.300 -0.068 0.000 0.910 33 M CB 2.003 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 1.033 121.369 120.400 -0.106 0.000 2.588 34 D HA 0.243 4.883 4.640 -0.000 0.000 0.268 34 D C -0.073 176.120 176.300 -0.178 0.000 1.176 34 D CA -0.333 53.581 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 -1.090 119.230 120.300 0.033 0.000 2.529 35 Y HA 0.200 4.749 4.550 -0.000 0.000 0.290 35 Y C 1.610 177.538 175.900 0.046 0.000 1.177 35 Y CA 0.223 58.347 58.100 0.041 0.000 1.305 35 Y CB 0.058 38.540 38.460 0.037 0.000 1.047 35 Y HN 0.081 nan 8.280 nan 0.000 0.522 36 R N -1.141 119.442 120.500 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 0.200 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 -1.453 173.269 174.700 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 70.259 68.868 0.015 0.000 1.291 37 T HN 0.083 nan 8.240 nan 0.000 0.523 38 I N -0.629 119.952 120.570 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 1.938 39.931 38.000 -0.012 0.000 1.279 38 I HN 0.522 nan 8.210 nan 0.000 0.465 39 R N 2.641 123.091 120.500 -0.084 0.000 2.480 39 R HA 0.606 4.946 4.340 -0.000 0.000 0.306 39 R C -0.753 175.449 176.300 -0.162 0.000 0.958 39 R CA -0.630 55.412 56.100 -0.097 0.000 0.861 39 R CB 1.903 32.158 30.300 -0.074 0.000 1.171 39 R HN 0.717 nan 8.270 nan 0.000 0.445 40 R N 2.335 122.735 120.500 -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 1.912 32.106 30.300 -0.177 0.000 1.205 40 R HN 0.475 nan 8.270 nan 0.000 0.450 41 K N 2.316 122.498 120.400 -0.363 0.000 2.581 41 K HA 0.300 4.620 4.320 -0.000 0.000 0.249 41 K C -1.716 174.507 176.600 -0.629 0.000 0.966 41 K CA -0.474 55.463 56.287 -0.582 0.000 0.811 41 K CB 1.329 33.254 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 -0.415 0.000 2.393 42 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 42 D C 0.254 176.402 176.300 -0.254 0.000 1.192 42 D CA -0.104 53.766 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 1.831 123.143 121.300 0.019 0.000 2.402 43 W HA -0.108 4.552 4.660 -0.000 0.000 0.286 43 W C 1.046 177.575 176.519 0.018 0.000 1.221 43 W CA 0.140 57.493 57.345 0.014 0.000 1.257 43 W CB 0.095 29.563 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 -1.045 57.228 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 3.406 119.134 115.700 0.047 0.000 2.537 45 S HA 0.310 4.780 4.470 -0.000 0.000 0.286 45 S C -2.257 172.350 174.600 0.012 0.000 1.299 45 S CA -0.380 57.834 58.200 0.023 0.000 1.067 45 S CB -0.261 62.943 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 -0.201 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 0.408 4.748 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 1.159 43.192 42.059 -0.044 0.000 1.247 47 L HN 0.256 nan 8.230 nan 0.000 0.421 48 N N 2.025 120.676 118.700 -0.082 0.000 2.422 48 N HA 0.394 5.133 4.740 -0.000 0.000 0.266 48 N C -0.548 174.933 175.510 -0.049 0.000 1.007 48 N CA -0.314 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.838 40.282 38.487 -0.071 0.000 1.115 48 N HN 0.575 nan 8.380 nan 0.000 0.492 49 T N -1.004 113.524 114.554 -0.043 0.000 2.965 49 T HA 0.702 5.052 4.350 -0.000 0.000 0.306 49 T C 0.502 175.187 174.700 -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 70.437 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 0.568 178.140 177.584 -0.020 0.000 1.898 50 A CA 1.036 53.063 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 1.679 122.893 121.223 -0.015 0.000 2.796 51 L HA 0.313 4.653 4.340 -0.000 0.000 0.235 51 L C -0.017 176.845 176.870 -0.014 0.000 1.344 51 L CA -0.080 54.751 54.840 -0.016 0.000 1.245 51 L CB -0.934 41.119 42.059 -0.009 0.000 1.556 51 L HN 0.490 nan 8.230 nan 0.000 0.423 52 N N 0.235 118.921 118.700 -0.024 0.000 2.405 52 N HA 0.350 5.090 4.740 -0.000 0.000 0.274 52 N C -1.562 173.913 175.510 -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 1.393 121.259 119.914 -0.080 0.000 2.444 53 V HA 0.308 4.427 4.120 -0.000 0.000 0.294 53 V C -0.652 175.311 176.094 -0.217 0.000 1.022 53 V CA -0.433 61.750 62.300 -0.196 0.000 0.850 53 V CB 1.596 33.240 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 -0.215 0.000 2.340 54 Q HA 0.393 4.733 4.340 -0.000 0.000 0.259 54 Q C -1.749 174.141 176.000 -0.183 0.000 0.964 54 Q CA -0.632 55.102 55.803 -0.115 0.000 0.900 54 Q CB 1.073 29.789 28.738 -0.037 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.041 123.385 120.300 0.072 0.000 2.539 55 Y HA 0.033 4.583 4.550 -0.000 0.000 0.352 55 Y C 1.703 177.643 175.900 0.067 0.000 1.004 55 Y CA 0.113 58.261 58.100 0.080 0.000 1.278 55 Y CB 0.984 39.511 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.346 113.299 114.554 0.150 0.000 2.732 56 T HA -0.106 4.244 4.350 -0.000 0.000 0.261 56 T C 0.649 175.433 174.700 0.141 0.000 1.040 56 T CA 1.246 63.415 62.100 0.115 0.000 1.145 56 T CB -0.025 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 0.886 119.692 118.700 0.177 0.000 2.827 57 N HA 0.259 4.999 4.740 -0.000 0.000 0.240 57 N C -2.024 173.646 175.510 0.268 0.000 1.352 57 N CA -0.242 52.937 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 1.193 70.071 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 0.702 5.172 4.470 -0.000 0.000 0.298 59 S C -0.412 173.920 174.600 -0.446 0.000 1.119 59 S CA -0.662 57.426 58.200 -0.187 0.000 1.085 59 S CB 0.514 63.894 63.200 0.299 0.000 1.028 59 S HN 0.518 nan 8.310 nan 0.000 0.489 60 I N 2.784 122.853 120.570 -0.835 0.000 2.647 60 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 60 I C -1.087 174.507 176.117 -0.873 0.000 1.078 60 I CA -0.637 60.111 61.300 -0.920 0.000 1.048 60 I CB 1.916 39.175 38.000 -1.235 0.000 1.239 60 I HN 0.456 nan 8.210 nan 0.000 0.421 61 I N 4.996 125.319 120.570 -0.411 0.000 2.382 61 I HA 0.636 4.806 4.170 -0.000 0.000 0.286 61 I C -0.234 175.835 176.117 -0.079 0.000 1.002 61 I CA -0.346 60.857 61.300 -0.162 0.000 1.135 61 I CB 1.688 39.674 38.000 -0.024 0.000 1.288 61 I HN 0.600 nan 8.210 nan 0.000 0.448 62 A N 4.281 127.141 122.820 0.067 0.000 2.353 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 62 A C 0.587 178.286 177.584 0.191 0.000 1.089 62 A CA -0.111 52.018 52.037 0.154 0.000 0.736 62 A CB 1.209 20.374 19.000 0.275 0.000 1.195 62 A HN 1.098 nan 8.150 nan 0.000 0.447 63 G N 1.259 110.143 108.800 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 1.624 176.584 174.900 0.100 0.000 1.036 63 G CA 1.298 46.486 45.100 0.148 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 -0.270 3.690 3.960 -0.000 0.000 0.264 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 64 G C 0.487 175.535 174.900 0.248 0.000 0.975 64 G CA 0.884 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 -0.321 120.316 120.500 0.228 0.000 2.229 65 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 65 R C -0.538 175.941 176.300 0.298 0.000 1.009 65 R CA -1.031 55.236 56.100 0.278 0.000 0.864 65 R CB 0.786 31.241 30.300 0.260 0.000 1.085 65 R HN 0.326 nan 8.270 nan 0.000 0.453 66 Y N 4.658 125.046 120.300 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 -0.898 57.213 58.100 0.018 0.000 1.143 66 Y CB 0.643 39.077 38.460 -0.044 0.000 1.193 66 Y HN 0.551 nan 8.280 nan 0.000 0.477 67 F N 2.129 121.677 119.950 -0.671 0.000 2.641 67 F HA 0.627 5.154 4.527 -0.000 0.000 0.308 67 F C -1.483 173.933 175.800 -0.641 0.000 1.105 67 F CA -1.241 56.447 58.000 -0.520 0.000 0.964 67 F CB 1.313 40.172 39.000 -0.236 0.000 1.294 67 F HN 0.376 nan 8.300 nan 0.000 0.442 68 E N 2.453 122.515 120.200 -0.231 0.000 2.202 68 E HA 0.591 4.941 4.350 -0.000 0.000 0.272 68 E C -1.339 175.269 176.600 0.014 0.000 0.951 68 E CA -1.041 55.263 56.400 -0.159 0.000 0.813 68 E CB 2.581 32.249 29.700 -0.054 0.000 1.151 68 E HN 0.633 nan 8.360 nan 0.000 0.398 69 L N 4.220 125.451 121.223 0.013 0.000 2.301 69 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 69 L C -0.841 176.096 176.870 0.110 0.000 1.022 69 L CA -0.396 54.488 54.840 0.073 0.000 0.854 69 L CB 0.280 42.361 42.059 0.038 0.000 1.226 69 L HN 0.321 nan 8.230 nan 0.000 0.429 70 L N 3.940 125.223 121.223 0.099 0.000 2.295 70 L HA 0.382 4.721 4.340 -0.000 0.000 0.281 70 L C 0.099 177.025 176.870 0.094 0.000 1.018 70 L CA -0.582 54.314 54.840 0.094 0.000 0.841 70 L CB 0.951 43.051 42.059 0.067 0.000 1.218 70 L HN 0.641 nan 8.230 nan 0.000 0.424 71 N N 1.600 120.363 118.700 0.105 0.000 2.705 71 N HA -0.230 4.510 4.740 -0.000 0.000 0.255 71 N C -0.374 175.197 175.510 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 0.061 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 0.299 4.649 4.350 -0.000 0.000 0.271 72 E C -0.868 175.858 176.600 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 3.707 118.343 114.554 0.138 0.000 2.799 73 T HA 0.435 4.785 4.350 -0.000 0.000 0.286 73 T C -0.601 174.174 174.700 0.125 0.000 0.973 73 T CA -0.602 61.562 62.100 0.107 0.000 1.035 73 T CB 1.000 69.901 68.868 0.055 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.787 122.781 119.914 0.133 0.000 2.384 74 V HA 0.651 4.771 4.120 -0.000 0.000 0.287 74 V C 0.436 176.571 176.094 0.067 0.000 1.020 74 V CA -1.193 61.184 62.300 0.129 0.000 0.850 74 V CB 1.265 33.213 31.823 0.208 0.000 0.987 74 V HN 1.089 nan 8.190 nan 0.000 0.436 75 A N 6.388 129.240 122.820 0.053 0.000 2.401 75 A HA 0.758 5.078 4.320 -0.000 0.000 0.259 75 A C -0.418 177.183 177.584 0.028 0.000 1.103 75 A CA -0.151 51.904 52.037 0.031 0.000 0.789 75 A CB 0.157 19.174 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 -0.841 54.004 54.840 0.008 0.000 0.815 76 L CB 1.629 43.682 42.059 -0.009 0.000 1.295 76 L HN 0.760 nan 8.230 nan 0.000 0.438 77 K N 0.509 120.914 120.400 0.009 0.000 2.205 77 K HA 0.428 4.748 4.320 -0.000 0.000 0.279 77 K C 0.047 176.647 176.600 0.000 0.000 1.027 77 K CA -0.385 55.907 56.287 0.009 0.000 0.932 77 K CB 1.287 33.798 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.510 111.310 108.800 -0.000 0.000 2.527 78 G HA2 0.069 4.029 3.960 -0.000 0.000 0.248 78 G HA3 0.069 4.029 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 44.879 45.100 -0.004 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.035 119.360 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 79 D C 0.309 176.607 176.300 -0.004 0.000 1.155 79 D CA 1.565 55.561 54.000 -0.007 0.000 0.649 79 D CB -0.756 40.043 40.800 -0.003 0.000 1.050 79 D HN 0.396 nan 8.370 nan 0.000 0.425 80 S N -1.578 114.116 115.700 -0.009 0.000 2.651 80 S HA 0.653 5.123 4.470 -0.000 0.000 0.279 80 S C -0.624 173.959 174.600 -0.030 0.000 1.148 80 S CA -0.878 57.320 58.200 -0.004 0.000 0.837 80 S CB 2.360 65.566 63.200 0.011 0.000 1.138 80 S HN -0.035 nan 8.310 nan 0.000 0.478 81 V N 2.825 122.721 119.914 -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 -0.154 0.000 1.030 81 V CA -0.682 61.542 62.300 -0.126 0.000 0.844 81 V CB 0.293 32.042 31.823 -0.123 0.000 1.015 81 V HN 0.734 nan 8.190 nan 0.000 0.460 82 N N 4.168 122.752 118.700 -0.194 0.000 2.422 82 N HA 0.443 5.183 4.740 -0.000 0.000 0.266 82 N C -1.148 174.217 175.510 -0.241 0.000 1.007 82 N CA -0.406 52.580 53.050 -0.108 0.000 0.941 82 N CB 0.840 39.295 38.487 -0.052 0.000 1.115 82 N HN 0.564 nan 8.380 nan 0.000 0.492 83 Y N 2.508 122.813 120.300 0.009 0.000 2.454 83 Y HA 0.292 4.842 4.550 -0.000 0.000 0.345 83 Y C 0.080 175.956 175.900 -0.040 0.000 0.970 83 Y CA -0.873 57.202 58.100 -0.042 0.000 1.204 83 Y CB 0.487 38.973 38.460 0.043 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.695 125.168 120.570 -0.162 0.000 2.396 84 I HA 0.143 4.312 4.170 -0.000 0.000 0.289 84 I C -0.105 175.762 176.117 -0.416 0.000 1.056 84 I CA -0.551 60.592 61.300 -0.263 0.000 1.365 84 I CB -0.257 37.467 38.000 -0.460 0.000 1.407 84 I HN 0.583 nan 8.210 nan 0.000 0.509 85 H N 3.626 122.660 119.070 -0.060 0.000 2.529 85 H HA 0.703 5.259 4.556 -0.000 0.000 0.348 85 H C -0.055 175.438 175.328 0.276 0.000 1.152 85 H CA -0.642 55.473 56.048 0.111 0.000 1.202 85 H CB 1.798 31.614 29.762 0.089 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.922 126.036 122.820 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 -0.825 51.414 52.037 0.337 0.000 0.871 86 A CB 0.130 19.358 19.000 0.379 0.000 1.166 86 A HN 0.759 nan 8.150 nan 0.000 0.522 87 N N 2.490 121.235 118.700 0.074 0.000 2.407 87 N HA 0.454 5.194 4.740 -0.000 0.000 0.277 87 N C -1.267 174.214 175.510 -0.049 0.000 0.995 87 N CA -0.116 52.952 53.050 0.030 0.000 0.903 87 N CB 1.877 40.377 38.487 0.021 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.133 121.686 120.570 -0.029 0.000 2.355 88 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 88 I C -0.407 175.690 176.117 -0.033 0.000 0.999 88 I CA -0.559 60.708 61.300 -0.056 0.000 1.163 88 I CB 1.426 39.411 38.000 -0.026 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 6.925 127.299 120.400 -0.043 0.000 2.469 89 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 89 D C 0.609 176.892 176.300 -0.028 0.000 1.173 89 D CA -0.402 53.579 54.000 -0.031 0.000 0.882 89 D CB 1.489 42.271 40.800 -0.030 0.000 1.129 89 D HN 0.418 nan 8.370 nan 0.000 0.549 90 L N 2.269 123.481 121.223 -0.018 0.000 2.362 90 L HA -0.068 4.271 4.340 -0.000 0.000 0.219 90 L C 2.336 179.200 176.870 -0.009 0.000 1.134 90 L CA 1.290 56.123 54.840 -0.010 0.000 0.807 90 L CB -0.470 41.588 42.059 -0.001 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.936 110.611 114.554 -0.012 0.000 2.951 91 T HA -0.116 4.234 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 0.401 62.495 62.100 -0.009 0.000 1.134 91 T CB -0.109 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 1.946 121.737 119.800 -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 0.024 55.817 55.803 -0.017 0.000 1.000 92 Q CB 0.027 28.751 28.738 -0.024 0.000 1.634 92 Q HN 0.437 nan 8.270 nan 0.000 0.571 93 T N 0.917 115.466 114.554 -0.008 0.000 2.649 93 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 93 T C 1.563 176.261 174.700 -0.004 0.000 1.036 93 T CA 2.095 64.193 62.100 -0.003 0.000 1.157 93 T CB 0.225 69.094 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 -0.005 0.000 1.930 94 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 94 A C 1.159 178.736 177.584 -0.012 0.000 1.176 94 A CA 0.721 52.755 52.037 -0.004 0.000 0.632 94 A CB 0.109 19.108 19.000 -0.002 0.000 0.819 94 A HN 0.506 nan 8.150 nan 0.000 0.445 95 N N -0.156 118.531 118.700 -0.021 0.000 2.750 95 N HA 0.186 4.926 4.740 -0.000 0.000 0.253 95 N C -2.517 172.960 175.510 -0.054 0.000 1.408 95 N CA -0.896 52.133 53.050 -0.036 0.000 0.780 95 N CB 1.457 39.926 38.487 -0.029 0.000 1.191 95 N HN 0.221 nan 8.380 nan 0.000 0.511 96 P HA -0.012 nan 4.420 nan 0.000 0.225 96 P C 0.438 177.658 177.300 -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 0.769 120.561 119.914 -0.204 0.000 2.513 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 97 V C 0.300 176.266 176.094 -0.213 0.000 1.035 97 V CA -0.421 61.682 62.300 -0.328 0.000 0.889 97 V CB 1.556 32.937 31.823 -0.736 0.000 0.988 97 V HN 0.209 nan 8.190 nan 0.000 0.440 98 S N 4.733 120.339 115.700 -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 -0.001 0.000 1.124 98 S CA -0.890 57.274 58.200 -0.061 0.000 0.869 98 S CB 1.657 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 2.360 123.617 121.223 0.057 0.000 2.331 99 L HA 0.817 5.157 4.340 -0.000 0.000 0.275 99 L C 0.001 176.942 176.870 0.118 0.000 1.022 99 L CA -0.643 54.279 54.840 0.137 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 -0.855 173.831 174.600 0.143 0.000 1.111 100 S CA -0.817 57.447 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 1.786 124.671 122.820 0.109 0.000 2.267 101 A HA 0.728 5.048 4.320 -0.000 0.000 0.315 101 A C -0.228 177.425 177.584 0.116 0.000 1.297 101 A CA -0.627 51.479 52.037 0.115 0.000 0.865 101 A CB 0.333 19.376 19.000 0.072 0.000 1.165 101 A HN 0.834 nan 8.150 nan 0.000 0.513 102 E N 0.858 121.174 120.200 0.193 0.000 2.263 102 E HA 0.379 4.729 4.350 -0.000 0.000 0.264 102 E C 0.692 177.435 176.600 0.238 0.000 0.923 102 E CA -0.241 56.249 56.400 0.151 0.000 0.802 102 E CB 1.539 31.256 29.700 0.027 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.777 112.868 114.554 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 62.679 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 0.851 123.677 122.820 0.009 0.000 2.593 104 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 104 A C -0.977 176.269 177.584 -0.562 0.000 1.126 104 A CA -0.943 50.843 52.037 -0.418 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 1.501 119.703 118.700 -0.829 0.000 2.415 105 N HA 0.076 4.816 4.740 -0.000 0.000 0.250 105 N C -0.743 174.756 175.510 -0.017 0.000 1.127 105 N CA -0.009 52.844 53.050 -0.328 0.000 0.945 105 N CB 0.024 38.327 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 -0.588 175.009 175.510 0.145 0.000 1.140 106 N CA -0.085 53.022 53.050 0.096 0.000 0.870 106 N CB 0.239 38.662 38.487 -0.106 0.000 1.124 106 N HN 0.290 nan 8.380 nan 0.000 0.505 107 S N 1.851 117.667 115.700 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 -0.273 58.020 58.200 0.155 0.000 1.075 107 S CB 0.378 63.645 63.200 0.111 0.000 0.849 107 S HN 0.527 nan 8.310 nan 0.000 0.494 108 N N 1.942 120.690 118.700 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 38.097 38.487 0.018 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.239 109.082 108.800 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 -0.272 174.622 174.900 -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 0.871 176.642 176.094 -0.539 0.000 1.028 110 V CA 0.034 62.212 62.300 -0.203 0.000 1.074 110 V CB 1.443 33.196 31.823 -0.117 0.000 0.958 110 V HN 0.414 nan 8.190 nan 0.000 0.481 111 D N 5.151 125.164 120.400 -0.645 0.000 2.455 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.234 111 D C 1.173 177.174 176.300 -0.498 0.000 1.224 111 D CA -0.227 53.169 54.000 -1.007 0.000 0.999 111 D CB 0.476 40.984 40.800 -0.486 0.000 1.072 111 D HN 0.603 nan 8.370 nan 0.000 0.514 112 I N 0.331 120.647 120.570 -0.423 0.000 2.928 112 I HA -0.032 4.138 4.170 -0.000 0.000 0.266 112 I C 1.118 177.224 176.117 -0.018 0.000 1.234 112 I CA 0.287 61.515 61.300 -0.120 0.000 1.483 112 I CB -0.061 37.921 38.000 -0.030 0.000 1.097 112 I HN 0.016 nan 8.210 nan 0.000 0.455 113 N N 1.443 120.170 118.700 0.046 0.000 2.424 113 N HA -0.005 4.735 4.740 -0.000 0.000 0.178 113 N C 1.048 176.580 175.510 0.037 0.000 1.060 113 N CA 0.607 53.705 53.050 0.080 0.000 0.901 113 N CB -0.109 38.471 38.487 0.154 0.000 0.979 113 N HN 0.534 nan 8.380 nan 0.000 0.451 114 N N -0.484 118.224 118.700 0.013 0.000 2.397 114 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 114 N C 0.839 176.341 175.510 -0.013 0.000 1.099 114 N CA 0.329 53.383 53.050 0.007 0.000 0.876 114 N CB 1.566 40.066 38.487 0.021 0.000 1.143 114 N HN 0.093 nan 8.380 nan 0.000 0.468 115 G N 0.028 108.803 108.800 -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 -0.796 174.075 174.900 -0.047 0.000 1.370 115 G CA -0.283 44.792 45.100 -0.041 0.000 0.847 115 G HN 0.096 nan 8.290 nan 0.000 0.532 116 S N -1.631 114.045 115.700 -0.040 0.000 2.669 116 S HA 0.837 5.307 4.470 -0.000 0.000 0.270 116 S C 0.452 175.023 174.600 -0.049 0.000 1.225 116 S CA 0.382 58.560 58.200 -0.036 0.000 0.991 116 S CB 1.238 64.423 63.200 -0.025 0.000 0.987 116 S HN 2.589 nan 8.310 nan 0.000 0.552 117 G N -0.844 107.931 108.800 -0.042 0.000 2.440 117 G HA2 0.177 4.137 3.960 -0.000 0.000 0.684 117 G HA3 0.177 4.137 3.960 -0.000 0.000 0.684 117 G C -1.325 173.550 174.900 -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 0.946 120.839 119.914 -0.034 0.000 2.407 118 V HA 0.582 4.702 4.120 -0.000 0.000 0.278 118 V C 0.548 176.631 176.094 -0.019 0.000 1.037 118 V CA -0.604 61.681 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 0.993 nan 8.190 nan 0.000 0.459 119 L N 6.599 127.819 121.223 -0.004 0.000 2.290 119 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 119 L C -0.086 176.823 176.870 0.066 0.000 1.078 119 L CA 0.284 55.141 54.840 0.028 0.000 0.815 119 L CB 0.481 42.577 42.059 0.062 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.819 125.272 120.400 0.089 0.000 2.323 120 K HA 0.672 4.992 4.320 -0.000 0.000 0.259 120 K C -1.631 175.099 176.600 0.216 0.000 0.947 120 K CA -0.743 55.631 56.287 0.146 0.000 0.819 120 K CB 2.512 35.068 32.500 0.093 0.000 1.109 120 K HN 0.446 nan 8.250 nan 0.000 0.429 121 V N 3.635 123.711 119.914 0.270 0.000 2.612 121 V HA 0.206 4.325 4.120 -0.000 0.000 0.301 121 V C -1.005 175.195 176.094 0.176 0.000 1.059 121 V CA -0.813 61.620 62.300 0.222 0.000 0.886 121 V CB 1.461 33.399 31.823 0.191 0.000 1.007 121 V HN 1.048 nan 8.190 nan 0.000 0.426 122 C N 7.115 126.390 119.300 -0.041 0.000 2.585 122 C HA 0.535 4.995 4.460 -0.000 0.000 0.406 122 C C 1.133 176.111 174.990 -0.020 0.000 1.312 122 C CA 0.208 59.032 59.018 -0.324 0.000 1.924 122 C CB -0.515 26.936 27.740 -0.480 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.703 121.591 119.950 -0.104 0.000 2.834 123 F HA 0.534 5.061 4.527 -0.000 0.000 0.332 123 F C -0.036 175.741 175.800 -0.039 0.000 1.056 123 F CA -0.349 57.615 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 0.867 120.963 120.400 -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 -0.321 0.000 1.610 124 D HN 0.095 nan 8.370 nan 0.000 0.465 125 I N 1.739 122.183 120.570 -0.209 0.000 2.411 125 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 125 I C -0.661 175.318 176.117 -0.230 0.000 1.012 125 I CA -0.863 60.253 61.300 -0.308 0.000 1.119 125 I CB 1.850 39.650 38.000 -0.332 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.929 124.706 119.914 -0.229 0.000 2.357 126 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 126 V C 0.206 176.211 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.841 126 V CB 1.578 33.335 31.823 -0.109 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.999 118.481 114.554 -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 -0.097 0.000 1.071 127 T CB 1.301 70.117 68.868 -0.087 0.000 0.941 127 T HN 0.889 nan 8.240 nan 0.000 0.487 128 T N -0.491 114.032 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 -0.000 0.000 0.289 128 T C 0.369 175.052 174.700 -0.028 0.000 1.044 128 T CA -0.851 61.226 62.100 -0.038 0.000 1.023 128 T CB 1.640 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 -0.177 115.510 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.122 4.470 -0.000 0.000 0.292 129 S C 1.616 176.208 174.600 -0.013 0.000 1.108 129 S CA -0.285 57.905 58.200 -0.017 0.000 0.992 129 S CB 0.399 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 -0.244 108.550 108.800 -0.010 0.000 2.572 130 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 130 G HA3 0.098 4.058 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 1.047 46.142 45.100 -0.008 0.000 0.791 130 G HN 0.933 nan 8.290 nan 0.000 0.538 131 T N -3.893 110.655 114.554 -0.010 0.000 2.978 131 T HA 0.524 4.874 4.350 -0.000 0.000 0.248 131 T C 0.983 175.674 174.700 -0.014 0.000 1.018 131 T CA 0.958 63.051 62.100 -0.011 0.000 1.026 131 T CB 1.087 69.949 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 -1.734 173.148 174.900 -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 1.327 121.219 119.914 -0.037 0.000 2.508 133 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 133 V C 1.697 177.767 176.094 -0.040 0.000 1.041 133 V CA 0.929 63.202 62.300 -0.045 0.000 1.016 133 V CB 0.807 32.596 31.823 -0.057 0.000 0.984 133 V HN 1.111 nan 8.190 nan 0.000 0.478 134 T N 0.036 114.566 114.554 -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 0.308 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 -0.158 115.513 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 135 S C -1.366 173.196 174.600 -0.063 0.000 1.153 135 S CA -0.802 57.368 58.200 -0.050 0.000 0.835 135 S CB 1.939 65.112 63.200 -0.045 0.000 1.122 135 S HN 0.216 nan 8.310 nan 0.000 0.462 136 T N 1.660 116.180 114.554 -0.058 0.000 2.881 136 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 136 T C -1.234 173.435 174.700 -0.051 0.000 1.000 136 T CA -0.728 61.335 62.100 -0.062 0.000 0.978 136 T CB 1.606 70.442 68.868 -0.053 0.000 0.997 136 T HN 0.751 nan 8.240 nan 0.000 0.443 137 K N 3.772 124.136 120.400 -0.061 0.000 2.507 137 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 137 K C -2.804 173.774 176.600 -0.037 0.000 0.943 137 K CA -2.253 54.007 56.287 -0.045 0.000 0.808 137 K CB 1.800 34.269 32.500 -0.051 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.158 nan 4.420 nan 0.000 0.276 138 P C -0.236 177.069 177.300 0.009 0.000 1.244 138 P CA -0.566 62.542 63.100 0.013 0.000 0.801 138 P CB 0.771 32.488 31.700 0.029 0.000 1.006 139 I N 1.484 122.070 120.570 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 -0.517 60.801 61.300 0.030 0.000 1.403 139 I CB 0.855 38.880 38.000 0.041 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.804 126.730 119.914 0.020 0.000 2.673 140 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 140 V C 0.568 176.668 176.094 0.010 0.000 1.046 140 V CA -0.212 62.095 62.300 0.010 0.000 1.126 140 V CB 0.114 31.943 31.823 0.009 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.857 122.655 119.800 -0.003 0.000 2.390 141 Q HA 0.295 4.635 4.340 -0.000 0.000 0.249 141 Q C -0.220 175.774 176.000 -0.011 0.000 0.996 141 Q CA -0.228 55.569 55.803 -0.010 0.000 0.899 141 Q CB 0.979 29.701 28.738 -0.027 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.646 116.197 114.554 -0.006 0.000 2.780 142 T HA 0.233 4.583 4.350 -0.000 0.000 0.294 142 T C 0.050 174.743 174.700 -0.013 0.000 0.949 142 T CA -0.365 61.731 62.100 -0.006 0.000 1.074 142 T CB 0.733 69.602 68.868 0.001 0.000 0.910 142 T HN 0.309 nan 8.240 nan 0.000 0.501 143 S N 3.100 118.793 115.700 -0.013 0.000 2.528 143 S HA 0.300 4.769 4.470 -0.000 0.000 0.303 143 S C 0.260 174.853 174.600 -0.012 0.000 1.123 143 S CA -0.833 57.358 58.200 -0.015 0.000 1.138 143 S CB 0.541 63.731 63.200 -0.016 0.000 0.984 143 S HN 0.669 nan 8.310 nan 0.000 0.474 144 T N 5.089 119.635 114.554 -0.013 0.000 2.729 144 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 144 T C -0.086 174.608 174.700 -0.009 0.000 0.928 144 T CA -0.186 61.908 62.100 -0.009 0.000 1.045 144 T CB -0.167 68.696 68.868 -0.008 0.000 0.902 144 T HN 0.379 nan 8.240 nan 0.000 0.500 145 L N 2.359 123.577 121.223 -0.007 0.000 2.354 145 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 145 L C 1.035 177.902 176.870 -0.005 0.000 1.008 145 L CA -0.972 53.864 54.840 -0.007 0.000 0.819 145 L CB 1.903 43.958 42.059 -0.008 0.000 1.339 145 L HN 0.387 nan 8.230 nan 0.000 0.420 146 D N -0.156 120.241 120.400 -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 0.890 54.888 54.000 -0.002 0.000 0.884 146 D CB 0.780 41.579 40.800 -0.001 0.000 1.023 146 D HN 0.341 nan 8.370 nan 0.000 0.484 147 S N -0.852 114.846 115.700 -0.005 0.000 2.546 147 S HA 0.607 5.077 4.470 -0.000 0.000 0.272 147 S C -1.413 173.183 174.600 -0.007 0.000 1.140 147 S CA -0.760 57.437 58.200 -0.006 0.000 0.920 147 S CB 0.604 63.801 63.200 -0.005 0.000 1.083 147 S HN 0.091 nan 8.310 nan 0.000 0.476 148 I N 3.129 123.695 120.570 -0.008 0.000 2.436 148 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 148 I C -0.264 175.847 176.117 -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 40.150 38.000 -0.010 0.000 1.266 148 I HN 0.563 nan 8.210 nan 0.000 0.434 149 S N 6.394 122.088 115.700 -0.010 0.000 2.498 149 S HA 0.677 5.147 4.470 -0.000 0.000 0.324 149 S C -1.053 173.540 174.600 -0.011 0.000 1.071 149 S CA -0.456 57.737 58.200 -0.011 0.000 1.113 149 S CB 1.040 64.235 63.200 -0.010 0.000 0.976 149 S HN 0.451 nan 8.310 nan 0.000 0.462 150 V N 5.604 125.511 119.914 -0.012 0.000 2.925 150 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 150 V C 0.199 176.285 176.094 -0.012 0.000 1.104 150 V CA -0.746 61.547 62.300 -0.012 0.000 0.954 150 V CB 2.257 34.073 31.823 -0.011 0.000 1.022 150 V HN 0.992 nan 8.190 nan 0.000 0.427 151 N N 2.357 121.050 118.700 -0.012 0.000 2.085 151 N HA 0.049 4.789 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 0.151 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 -0.036 120.358 120.400 -0.011 0.000 2.527 152 D HA 0.404 5.044 4.640 -0.000 0.000 0.233 152 D C -0.664 175.630 176.300 -0.010 0.000 1.063 152 D CA -0.306 53.687 54.000 -0.011 0.000 0.880 152 D CB 2.979 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 0.539 120.133 119.600 -0.010 0.000 2.433 153 M HA 0.271 4.751 4.480 -0.000 0.000 0.290 153 M C -1.714 174.580 176.300 -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 0.133 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 4.863 4.350 -0.000 0.000 0.308 154 T C -0.808 173.887 174.700 -0.008 0.000 1.041 154 T CA -0.532 61.563 62.100 -0.008 0.000 0.964 154 T CB 0.898 69.762 68.868 -0.008 0.000 0.972 154 T HN 0.426 nan 8.240 nan 0.000 0.460 155 V N 3.685 123.595 119.914 -0.007 0.000 2.370 155 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 155 V C 1.356 177.446 176.094 -0.007 0.000 1.029 155 V CA -0.375 61.921 62.300 -0.007 0.000 0.870 155 V CB 1.368 33.187 31.823 -0.006 0.000 0.984 155 V HN 1.055 nan 8.190 nan 0.000 0.451 156 S N 3.181 118.877 115.700 -0.007 0.000 2.470 156 S HA 0.151 4.621 4.470 -0.000 0.000 0.222 156 S C 1.156 175.753 174.600 -0.006 0.000 1.024 156 S CA 0.437 58.633 58.200 -0.007 0.000 0.931 156 S CB 0.270 63.465 63.200 -0.008 0.000 0.791 156 S HN 0.802 nan 8.310 nan 0.000 0.513 157 G N 0.873 109.670 108.800 -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 44.669 45.100 -0.004 0.000 0.984 157 G HN 0.399 nan 8.290 nan 0.000 0.604 158 S N -0.698 115.001 115.700 -0.002 0.000 2.538 158 S HA 0.520 4.990 4.470 -0.000 0.000 0.288 158 S C -0.666 173.933 174.600 -0.001 0.000 1.108 158 S CA -0.335 57.864 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 2.410 122.979 120.570 -0.002 0.000 2.371 159 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 159 I C -0.130 175.987 176.117 -0.001 0.000 1.028 159 I CA -0.312 60.986 61.300 -0.002 0.000 1.345 159 I CB 0.814 38.812 38.000 -0.004 0.000 1.407 159 I HN 0.539 nan 8.210 nan 0.000 0.501 160 D N 6.813 127.212 120.400 -0.001 0.000 2.359 160 D HA 0.411 5.051 4.640 -0.000 0.000 0.230 160 D C -0.548 175.751 176.300 -0.001 0.000 1.118 160 D CA -0.399 53.602 54.000 0.000 0.000 0.844 160 D CB 1.076 41.877 40.800 0.002 0.000 1.059 160 D HN 0.302 nan 8.370 nan 0.000 0.493 161 V N 1.822 121.735 119.914 -0.002 0.000 2.850 161 V HA 0.775 4.894 4.120 -0.000 0.000 0.315 161 V C -2.379 173.712 176.094 -0.006 0.000 1.064 161 V CA -2.116 60.180 62.300 -0.006 0.000 0.979 161 V CB 1.094 32.912 31.823 -0.008 0.000 1.039 161 V HN 0.417 nan 8.190 nan 0.000 0.452 162 P HA 0.370 nan 4.420 nan 0.000 0.268 162 P C -0.901 176.392 177.300 -0.012 0.000 1.205 162 P CA 0.012 63.106 63.100 -0.009 0.000 0.771 162 P CB 0.763 32.454 31.700 -0.015 0.000 0.858 163 V N 3.692 123.607 119.914 0.001 0.000 2.588 163 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 163 V C -0.126 175.989 176.094 0.035 0.000 1.042 163 V CA -0.531 61.777 62.300 0.012 0.000 0.877 163 V CB 1.658 33.495 31.823 0.022 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 2.032 121.865 119.800 0.056 0.000 2.356 164 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 164 Q C -0.655 175.547 176.000 0.336 0.000 1.058 164 Q CA -0.615 55.281 55.803 0.155 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 -0.547 114.192 114.554 0.309 0.000 2.887 165 T HA 0.792 5.141 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 61.400 62.100 0.204 0.000 1.000 165 T CB 1.530 70.455 68.868 0.095 0.000 1.034 165 T HN 0.392 nan 8.240 nan 0.000 0.467 166 L N 1.197 122.287 121.223 -0.222 0.000 2.526 166 L HA 0.660 5.000 4.340 -0.000 0.000 0.263 166 L C -0.949 175.786 176.870 -0.226 0.000 0.943 166 L CA -0.142 54.477 54.840 -0.369 0.000 0.859 166 L CB 2.488 43.964 42.059 -0.972 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.080 118.565 114.554 -0.115 0.000 2.771 167 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 167 T C -0.783 173.901 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.711 62.100 -0.043 0.000 0.978 167 T CB 1.361 70.222 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.794 123.713 119.914 0.008 0.000 2.409 168 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 168 V C 0.041 176.182 176.094 0.078 0.000 1.020 168 V CA -0.892 61.432 62.300 0.040 0.000 0.848 168 V CB 1.729 33.581 31.823 0.049 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.518 123.761 120.200 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 1.308 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 2.403 125.288 122.820 0.109 0.000 2.024 170 A HA 0.105 4.425 4.320 -0.000 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 0.681 nan 8.150 nan 0.000 0.451 171 G N -2.137 106.700 108.800 0.062 0.000 2.570 171 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 171 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 171 G C -0.070 174.811 174.900 -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 -0.842 117.817 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 172 N C 1.662 177.090 175.510 -0.137 0.000 1.097 172 N CA 2.726 55.691 53.050 -0.142 0.000 0.786 172 N CB -1.096 37.244 38.487 -0.245 0.000 1.137 172 N HN 2.681 nan 8.380 nan 0.000 0.566 173 G N -0.556 108.202 108.800 -0.070 0.000 2.195 173 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.246 173 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.246 173 G C -0.062 174.834 174.900 -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 1.288 122.504 121.223 -0.011 0.000 2.367 174 L HA 0.696 5.035 4.340 -0.000 0.000 0.275 174 L C 0.255 177.203 176.870 0.130 0.000 1.129 174 L CA -0.017 54.857 54.840 0.057 0.000 0.839 174 L CB 1.299 43.385 42.059 0.046 0.000 1.133 174 L HN 0.360 nan 8.230 nan 0.000 0.453 175 Q N 4.899 124.822 119.800 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 30.441 28.738 0.224 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.693 124.052 121.223 0.226 0.000 2.341 176 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 176 L C -0.501 176.441 176.870 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 44.049 42.059 0.126 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.061 123.933 119.800 0.120 0.000 2.381 177 Q HA 0.451 4.791 4.340 -0.000 0.000 0.263 177 Q C -1.600 174.414 176.000 0.023 0.000 1.030 177 Q CA -0.726 55.133 55.803 0.094 0.000 0.772 177 Q CB 1.620 30.485 28.738 0.211 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.581 123.781 121.223 -0.039 0.000 2.295 178 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 178 L C 0.179 177.109 176.870 0.100 0.000 1.035 178 L CA -0.146 54.692 54.840 -0.003 0.000 0.806 178 L CB 1.889 43.905 42.059 -0.072 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.699 117.340 114.554 0.146 0.000 2.815 179 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 179 T C -0.521 174.257 174.700 0.130 0.000 1.000 179 T CA -0.731 61.466 62.100 0.162 0.000 0.958 179 T CB 1.142 70.052 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.314 123.798 120.400 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 -0.754 55.488 56.287 -0.075 0.000 0.833 180 K CB 0.771 33.030 32.500 -0.401 0.000 1.102 180 K HN 0.424 nan 8.250 nan 0.000 0.436 181 K N 2.887 123.246 120.400 -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 -0.860 55.402 56.287 -0.041 0.000 0.799 181 K CB 1.431 33.919 32.500 -0.020 0.000 1.154 181 K HN 0.806 nan 8.250 nan 0.000 0.425 182 N N 1.739 120.418 118.700 -0.036 0.000 2.753 182 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 182 N C -0.281 175.201 175.510 -0.047 0.000 1.097 182 N CA 1.386 54.417 53.050 -0.032 0.000 0.786 182 N CB -1.148 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 -1.865 116.788 118.700 -0.078 0.000 2.800 183 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 183 N C 0.027 175.488 175.510 -0.083 0.000 1.078 183 N CA 1.855 54.840 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 -1.443 118.926 120.400 -0.052 0.000 3.081 184 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 184 D C -0.221 176.110 176.300 0.052 0.000 1.388 184 D CA -0.011 53.998 54.000 0.015 0.000 1.245 184 D CB -0.078 40.739 40.800 0.029 0.000 1.319 184 D HN 0.135 nan 8.370 nan 0.000 0.377 185 L N 2.541 123.796 121.223 0.053 0.000 2.361 185 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 185 L C -1.048 175.712 176.870 -0.183 0.000 1.113 185 L CA -0.157 54.674 54.840 -0.016 0.000 0.849 185 L CB 1.126 43.208 42.059 0.037 0.000 1.155 185 L HN -0.077 nan 8.230 nan 0.000 0.452 186 V N 6.875 126.553 119.914 -0.394 0.000 2.495 186 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 186 V C 0.021 175.888 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.456 0.000 0.871 186 V CB 1.718 33.026 31.823 -0.857 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.480 124.937 120.570 -0.188 0.000 2.389 187 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 187 I C -0.621 175.437 176.117 -0.100 0.000 0.999 187 I CA -0.750 60.468 61.300 -0.137 0.000 1.129 187 I CB 2.018 39.959 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.168 127.003 119.914 -0.132 0.000 2.394 188 V HA 0.421 4.541 4.120 -0.000 0.000 0.282 188 V C 0.112 175.987 176.094 -0.365 0.000 1.031 188 V CA -0.597 61.580 62.300 -0.205 0.000 0.881 188 V CB 1.412 33.103 31.823 -0.220 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.059 124.390 120.500 -0.283 0.000 2.343 189 R HA 0.539 4.879 4.340 -0.000 0.000 0.320 189 R C -1.273 174.791 176.300 -0.393 0.000 0.956 189 R CA -0.397 55.517 56.100 -0.310 0.000 0.836 189 R CB 1.345 31.620 30.300 -0.041 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.133 122.903 119.950 -0.299 0.000 2.396 190 F HA 0.411 4.937 4.527 -0.001 0.000 0.343 190 F C 0.199 175.648 175.800 -0.585 0.000 1.104 190 F CA 0.014 57.889 58.000 -0.208 0.000 1.161 190 F CB 0.470 39.483 39.000 0.022 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.230 119.905 119.950 0.309 0.000 2.726 191 F HA 0.755 5.282 4.527 0.000 0.000 0.324 191 F C 0.619 176.510 175.800 0.152 0.000 1.140 191 F CA -0.692 57.421 58.000 0.189 0.000 0.964 191 F CB 1.110 40.183 39.000 0.123 0.000 1.399 191 F HN 0.721 nan 8.300 nan 0.000 0.491 192 G N 0.575 109.573 108.800 0.331 0.000 2.632 192 G HA2 0.124 4.084 3.960 -0.000 0.000 0.224 192 G HA3 0.124 4.084 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 0.940 nan 8.290 nan 0.000 0.566 193 S N -1.144 114.591 115.700 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 -0.053 0.000 1.161 193 S CA -0.296 57.917 58.200 0.022 0.000 0.969 193 S CB 2.001 65.213 63.200 0.019 0.000 1.059 193 S HN 1.206 nan 8.310 nan 0.000 0.482 194 V N 3.371 123.223 119.914 -0.105 0.000 2.567 194 V HA 0.832 4.952 4.120 -0.000 0.000 0.289 194 V C 0.233 176.166 176.094 -0.267 0.000 1.049 194 V CA -0.305 61.843 62.300 -0.253 0.000 0.969 194 V CB 1.322 32.862 31.823 -0.473 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 2.037 117.557 115.700 -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 -0.543 117.992 118.700 -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 -1.374 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 -0.116 120.196 120.570 -0.430 0.000 2.894 197 I HA 0.363 4.533 4.170 -0.000 0.000 0.302 197 I C -1.060 174.803 176.117 -0.424 0.000 1.188 197 I CA -0.445 60.549 61.300 -0.510 0.000 1.014 197 I CB 2.039 39.564 38.000 -0.790 0.000 1.242 197 I HN 0.113 nan 8.210 nan 0.000 0.430 198 Q N 4.396 123.983 119.800 -0.355 0.000 2.387 198 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 198 Q C -1.105 175.018 176.000 0.206 0.000 1.089 198 Q CA -1.186 54.524 55.803 -0.155 0.000 0.824 198 Q CB 2.066 30.540 28.738 -0.441 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.192 120.363 120.400 0.259 0.000 2.484 199 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 199 K C 0.626 177.151 176.600 -0.125 0.000 1.013 199 K CA 0.692 57.058 56.287 0.132 0.000 1.029 199 K CB 0.060 32.689 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.225 110.451 108.800 -0.957 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 -0.000 44.401 45.100 -1.165 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.149 122.235 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.280 4.660 0.001 0.000 0.321 201 W C 0.627 177.056 176.519 -0.150 0.000 1.203 201 W CA -0.757 56.478 57.345 -0.184 0.000 1.214 201 W CB 0.421 29.809 29.460 -0.119 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.641 121.382 118.700 0.069 0.000 2.513 202 N HA 0.095 4.835 4.740 -0.000 0.000 0.268 202 N C -0.004 175.579 175.510 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 0.126 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 4.497 4.480 -0.000 0.000 0.347 203 M C 1.402 177.777 176.300 0.126 0.000 1.173 203 M CA 0.144 55.494 55.300 0.083 0.000 1.147 203 M CB 0.633 33.279 32.600 0.077 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.816 116.569 115.700 0.088 0.000 2.603 204 S HA 0.076 4.546 4.470 -0.000 0.000 0.229 204 S C 0.910 175.574 174.600 0.107 0.000 0.972 204 S CA 0.317 58.575 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 0.732 109.609 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.457 3.960 -0.000 0.000 0.164 205 G HA3 0.498 4.457 3.960 -0.000 0.000 0.164 205 G C -0.633 174.387 174.900 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 0.969 115.625 114.554 0.170 0.000 2.916 206 T HA 0.177 4.527 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 0.186 62.403 62.100 0.196 0.000 1.142 206 T CB 0.516 69.453 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 -0.156 176.394 176.519 0.051 0.000 1.237 207 W CA -1.318 56.056 57.345 0.049 0.000 1.283 207 W CB 0.086 29.574 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.644 123.706 119.914 0.246 0.000 2.585 208 V HA -0.098 4.022 4.120 -0.000 0.000 0.296 208 V C 0.213 176.434 176.094 0.210 0.000 1.035 208 V CA -0.292 62.112 62.300 0.174 0.000 1.084 208 V CB -0.275 31.636 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.362 123.869 120.400 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 0.079 54.201 54.000 0.202 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 2.554 123.176 120.500 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 1.578 57.782 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 -1.473 118.545 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 -0.000 0.000 0.305 212 F C 1.197 177.127 175.800 0.217 0.000 1.090 212 F CA -0.407 57.686 58.000 0.155 0.000 1.272 212 F CB 0.135 39.224 39.000 0.149 0.000 1.060 212 F HN -0.390 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 4.481 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 0.203 0.000 1.022 213 R CB -0.176 30.214 30.300 0.150 0.000 0.976 213 R HN -0.064 nan 8.270 nan 0.000 0.443 214 P HA 0.084 nan 4.420 nan 0.000 0.278 214 P C -0.299 177.049 177.300 0.081 0.000 1.258 214 P CA -0.228 62.952 63.100 0.135 0.000 0.811 214 P CB 1.128 32.829 31.700 0.001 0.000 1.063 215 A N 1.138 124.010 122.820 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 1.540 53.613 52.037 0.060 0.000 0.638 215 A CB -0.799 18.236 19.000 0.059 0.000 0.812 215 A HN 0.743 nan 8.150 nan 0.000 0.446 216 A N -1.382 121.459 122.820 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 -0.321 51.725 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 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.872 121.772 119.914 -0.023 0.000 2.644 217 V HA 0.141 4.261 4.120 -0.000 0.000 0.305 217 V C -0.590 175.468 176.094 -0.060 0.000 1.053 217 V CA 0.716 62.992 62.300 -0.041 0.000 1.186 217 V CB 0.513 32.327 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.993 124.727 119.800 -0.111 0.000 2.333 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 218 Q C -0.608 175.361 176.000 -0.052 0.000 1.007 218 Q CA -0.226 55.499 55.803 -0.129 0.000 0.810 218 Q CB 1.897 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 3.406 119.099 115.700 -0.011 0.000 2.430 219 S HA 0.493 4.963 4.470 -0.000 0.000 0.289 219 S C 0.054 174.683 174.600 0.047 0.000 1.143 219 S CA -0.508 57.731 58.200 0.064 0.000 1.067 219 S CB 0.275 63.416 63.200 -0.099 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.755 125.073 121.223 0.158 0.000 2.298 220 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 220 L C -0.400 176.561 176.870 0.151 0.000 1.013 220 L CA -0.975 53.965 54.840 0.166 0.000 0.824 220 L CB 1.325 43.535 42.059 0.252 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.401 122.317 119.914 0.004 0.000 2.555 221 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 221 V C 0.829 176.756 176.094 -0.278 0.000 1.044 221 V CA -0.088 62.105 62.300 -0.180 0.000 1.026 221 V CB 1.041 32.766 31.823 -0.164 0.000 0.981 221 V HN 0.906 nan 8.190 nan 0.000 0.480 222 G N 2.482 110.701 108.800 -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 -1.490 172.817 174.900 -0.989 0.000 1.285 222 G CA -0.461 43.868 45.100 -1.285 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 4.994 4.556 -0.000 0.000 0.360 223 H C -1.187 174.106 175.328 -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 31.439 29.762 -0.101 0.000 1.636 223 H HN 0.197 nan 8.280 nan 0.000 0.531 224 F N 2.689 122.397 119.950 -0.402 0.000 2.438 224 F HA 0.281 4.807 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 -0.318 57.545 58.000 -0.228 0.000 1.164 224 F CB 0.513 39.443 39.000 -0.117 0.000 1.131 224 F HN 0.538 nan 8.300 nan 0.000 0.527 225 A N 3.034 125.918 122.820 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 52.699 52.037 0.146 0.000 0.757 225 A CB -0.792 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 2.287 111.178 108.800 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 -1.118 119.444 120.500 0.103 0.000 2.930 227 R HA 0.538 4.878 4.340 -0.000 0.000 0.257 227 R C -0.496 175.907 176.300 0.172 0.000 1.107 227 R CA -0.905 55.246 56.100 0.085 0.000 0.999 227 R CB 0.797 31.122 30.300 0.042 0.000 1.209 227 R HN -0.038 nan 8.270 nan 0.000 0.486 228 D N 0.748 121.244 120.400 0.159 0.000 2.368 228 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 228 D C -0.160 176.259 176.300 0.200 0.000 1.112 228 D CA 0.429 54.552 54.000 0.205 0.000 0.834 228 D CB 0.522 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 0.664 5.014 4.350 -0.000 0.000 0.284 229 T C 0.370 175.251 174.700 0.302 0.000 1.008 229 T CA -0.670 61.583 62.100 0.255 0.000 1.057 229 T CB 2.139 71.167 68.868 0.267 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.956 116.819 115.700 0.272 0.000 2.704 230 S HA 0.924 5.393 4.470 -0.000 0.000 0.296 230 S C -0.991 173.651 174.600 0.070 0.000 1.138 230 S CA -1.061 57.165 58.200 0.043 0.000 0.875 230 S CB 1.388 64.588 63.200 0.002 0.000 1.151 230 S HN 1.151 nan 8.310 nan 0.000 0.500 231 F N -1.778 117.983 119.950 -0.316 0.000 2.715 231 F HA 0.814 5.341 4.527 -0.000 0.000 0.318 231 F C -0.874 174.732 175.800 -0.324 0.000 1.141 231 F CA -0.948 56.816 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 0.555 119.427 119.070 -0.331 0.000 3.012 232 H HA 0.725 5.281 4.556 -0.000 0.000 0.367 232 H C -1.991 173.274 175.328 -0.105 0.000 1.211 232 H CA -1.000 54.892 56.048 -0.259 0.000 1.139 232 H CB 2.233 31.891 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.114 120.485 120.570 0.049 0.000 2.740 233 I HA 0.498 4.668 4.170 -0.000 0.000 0.303 233 I C -1.220 175.032 176.117 0.224 0.000 1.044 233 I CA -0.809 60.546 61.300 0.091 0.000 1.064 233 I CB 2.293 40.427 38.000 0.223 0.000 1.249 233 I HN 0.300 nan 8.210 nan 0.000 0.433 234 D N 5.232 125.756 120.400 0.206 0.000 2.303 234 D HA 0.511 5.151 4.640 -0.000 0.000 0.236 234 D C -0.487 175.846 176.300 0.056 0.000 1.068 234 D CA 0.072 54.178 54.000 0.176 0.000 0.830 234 D CB 2.043 42.998 40.800 0.259 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.111 123.667 120.570 -0.023 0.000 2.291 235 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 235 I C 0.395 176.441 176.117 -0.118 0.000 1.064 235 I CA -0.601 60.639 61.300 -0.099 0.000 1.269 235 I CB 0.327 38.215 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 -1.745 173.717 175.510 -0.081 0.000 1.189 236 N CA -1.448 51.541 53.050 -0.102 0.000 0.975 236 N CB 0.929 39.334 38.487 -0.137 0.000 1.157 236 N HN 0.244 nan 8.380 nan 0.000 0.465 237 P HA -0.128 nan 4.420 nan 0.000 0.220 237 P C 0.757 178.074 177.300 0.029 0.000 1.144 237 P CA 1.184 64.285 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 -1.208 117.496 118.700 0.008 0.000 2.467 238 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 238 N C 1.347 176.930 175.510 0.122 0.000 1.106 238 N CA 1.184 54.283 53.050 0.082 0.000 0.892 238 N CB -0.938 37.613 38.487 0.107 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.454 239 G N -0.572 108.218 108.800 -0.016 0.000 2.213 239 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.226 239 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.226 239 G C 0.111 174.824 174.900 -0.310 0.000 0.992 239 G CA 0.282 45.393 45.100 0.019 0.000 0.632 239 G HN 0.863 nan 8.290 nan 0.000 0.511 240 S N 0.080 115.221 115.700 -0.932 0.000 2.579 240 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 240 S C 0.133 174.390 174.600 -0.570 0.000 1.345 240 S CA -0.140 57.206 58.200 -1.422 0.000 1.031 240 S CB 1.457 63.660 63.200 -1.661 0.000 0.892 240 S HN 0.698 nan 8.310 nan 0.000 0.529 241 I N 1.825 122.159 120.570 -0.394 0.000 2.418 241 I HA 0.288 4.457 4.170 -0.000 0.000 0.287 241 I C -0.310 175.762 176.117 -0.074 0.000 1.008 241 I CA -0.455 60.769 61.300 -0.126 0.000 1.104 241 I CB 2.096 40.096 38.000 0.001 0.000 1.264 241 I HN 0.623 nan 8.210 nan 0.000 0.438 242 T N 5.018 119.547 114.554 -0.041 0.000 2.795 242 T HA 0.170 4.520 4.350 -0.000 0.000 0.282 242 T C -0.562 174.065 174.700 -0.122 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.102 0.000 1.012 242 T CB 1.157 69.960 68.868 -0.108 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.802 124.890 121.300 -0.354 0.000 2.304 243 W HA 0.233 4.893 4.660 0.000 0.000 0.313 243 W C -1.195 174.996 176.519 -0.547 0.000 1.323 243 W CA -0.884 56.276 57.345 -0.308 0.000 1.223 243 W CB 0.529 29.867 29.460 -0.203 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.667 125.442 121.300 -0.874 0.000 2.407 244 W HA 0.270 4.930 4.660 0.000 0.000 0.370 244 W C 0.902 176.956 176.519 -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 29.259 29.460 -1.051 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.586 108.740 108.800 -1.076 0.000 2.532 245 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 245 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 245 G C -0.092 174.900 174.900 0.154 0.000 1.349 245 G CA -0.393 44.482 45.100 -0.375 0.000 1.038 245 G HN 0.089 nan 8.290 nan 0.000 0.518 246 A N -0.524 122.505 122.820 0.348 0.000 2.327 246 A HA 0.458 4.778 4.320 -0.000 0.000 0.255 246 A C 0.427 178.232 177.584 0.368 0.000 1.099 246 A CA -0.504 51.713 52.037 0.299 0.000 0.801 246 A CB 0.020 19.140 19.000 0.201 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N 0.002 118.814 118.700 0.187 0.000 2.492 247 N HA 0.284 5.024 4.740 -0.000 0.000 0.262 247 N C -0.644 174.855 175.510 -0.019 0.000 1.202 247 N CA 0.537 53.624 53.050 0.063 0.000 0.926 247 N CB 0.239 38.725 38.487 -0.003 0.000 1.078 247 N HN 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.282 121.768 120.570 -0.139 0.000 2.433 248 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 248 I C 0.190 176.182 176.117 -0.209 0.000 1.001 248 I CA -1.129 60.051 61.300 -0.199 0.000 1.119 248 I CB 1.575 39.396 38.000 -0.298 0.000 1.289 248 I HN 0.484 nan 8.210 nan 0.000 0.438 249 D N 5.204 125.501 120.400 -0.172 0.000 2.447 249 D HA 0.094 4.734 4.640 -0.000 0.000 0.265 249 D C 1.072 177.278 176.300 -0.156 0.000 1.250 249 D CA -0.643 53.266 54.000 -0.152 0.000 1.046 249 D CB 0.607 41.335 40.800 -0.119 0.000 1.095 249 D HN 0.617 nan 8.370 nan 0.000 0.555 250 K N -1.021 119.300 120.400 -0.131 0.000 2.089 250 K HA -0.138 4.182 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 1.102 57.319 56.287 -0.117 0.000 0.926 250 K CB -1.165 31.279 32.500 -0.093 0.000 0.714 250 K HN 0.360 nan 8.250 nan 0.000 0.448 251 T N 4.118 118.607 114.554 -0.108 0.000 2.817 251 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 251 T C -2.423 172.205 174.700 -0.120 0.000 0.958 251 T CA -1.144 60.896 62.100 -0.100 0.000 1.157 251 T CB 0.958 69.771 68.868 -0.090 0.000 0.898 251 T HN 0.179 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 -0.462 62.577 63.100 -0.102 0.000 0.789 252 P CB 0.545 32.203 31.700 -0.070 0.000 0.933 253 I N 1.206 121.719 120.570 -0.096 0.000 2.436 253 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 253 I C 0.350 176.524 176.117 0.095 0.000 1.010 253 I CA -1.287 59.977 61.300 -0.061 0.000 1.098 253 I CB 1.859 39.687 38.000 -0.287 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.205 127.102 122.820 0.129 0.000 2.520 254 A HA 0.442 4.762 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 0.087 52.221 52.037 0.162 0.000 0.761 254 A CB -0.217 18.867 19.000 0.141 0.000 1.004 254 A HN 0.761 nan 8.150 nan 0.000 0.499 255 T N 1.777 116.436 114.554 0.174 0.000 2.786 255 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 255 T C -0.262 174.546 174.700 0.181 0.000 0.992 255 T CA -0.973 61.212 62.100 0.142 0.000 0.954 255 T CB 1.262 70.088 68.868 -0.071 0.000 0.934 255 T HN 0.681 nan 8.240 nan 0.000 0.440 256 R N 1.256 121.871 120.500 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 0.186 0.000 1.034 256 R CA -0.566 55.603 56.100 0.114 0.000 0.944 256 R CB 1.736 32.084 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 44.124 45.100 0.095 0.000 0.949 257 G HN 0.376 nan 8.290 nan 0.000 0.646 258 N N -0.280 118.379 118.700 -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 53.436 53.050 -0.137 0.000 0.894 258 N CB 2.017 40.446 38.487 -0.097 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.195 108.508 108.800 -0.162 0.000 2.617 259 G HA2 0.563 4.523 3.960 -0.000 0.000 0.306 259 G HA3 0.563 4.523 3.960 -0.000 0.000 0.306 259 G C -1.036 173.823 174.900 -0.070 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 -0.077 115.585 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 -0.000 0.000 0.301 260 S C -1.110 173.454 174.600 -0.059 0.000 1.083 260 S CA -0.546 57.580 58.200 -0.123 0.000 1.025 260 S CB 1.330 64.409 63.200 -0.202 0.000 1.056 260 S HN 0.867 nan 8.310 nan 0.000 0.494 261 Y N -0.828 119.335 120.300 -0.229 0.000 2.609 261 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 261 Y C -2.050 173.715 175.900 -0.225 0.000 1.129 261 Y CA -1.724 56.239 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 2.482 122.533 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 -0.001 0.000 0.337 262 F C 0.983 176.896 175.800 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 1.219 121.970 120.570 0.302 0.000 2.277 263 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 263 I C 1.087 177.302 176.117 0.163 0.000 1.094 263 I CA 0.980 62.424 61.300 0.241 0.000 1.393 263 I CB -0.121 37.957 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