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_H 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 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 I N 2.619 123.182 120.570 -0.011 0.000 2.339 3 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 3 I C 0.147 176.233 176.117 -0.053 0.000 0.994 3 I CA -0.791 60.493 61.300 -0.026 0.000 1.191 3 I CB 1.245 39.216 38.000 -0.048 0.000 1.343 3 I HN 0.177 nan 8.210 nan 0.000 0.458 4 K N 5.987 126.346 120.400 -0.067 0.000 2.299 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 4 K C -0.833 175.486 176.600 -0.470 0.000 1.075 4 K CA -0.384 55.772 56.287 -0.219 0.000 0.936 4 K CB 0.922 33.373 32.500 -0.080 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.892 120.289 118.700 -0.505 0.000 2.518 5 N HA 0.296 5.035 4.740 -0.000 0.000 0.283 5 N C 0.174 175.272 175.510 -0.686 0.000 1.119 5 N CA -0.217 52.512 53.050 -0.534 0.000 0.983 5 N CB 0.696 38.630 38.487 -0.922 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.871 119.144 119.950 0.109 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.281 177.072 175.800 -0.015 0.000 0.884 6 F CA -0.240 57.805 58.000 0.076 0.000 1.123 6 F CB 0.153 39.168 39.000 0.024 0.000 1.098 6 F HN 0.259 nan 8.300 nan 0.000 0.803 7 T N 2.857 117.379 114.554 -0.053 0.000 4.508 7 T HA 0.272 4.622 4.350 -0.000 0.000 0.232 7 T C -0.928 173.259 174.700 -0.855 0.000 1.027 7 T CA 0.589 62.462 62.100 -0.378 0.000 0.999 7 T CB -1.513 67.120 68.868 -0.392 0.000 1.402 7 T HN -0.096 nan 8.240 nan 0.000 1.003 8 F N -0.420 119.406 119.950 -0.208 0.000 2.626 8 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 8 F C -0.139 175.661 175.800 0.000 0.000 1.088 8 F CA -1.886 55.954 58.000 -0.267 0.000 0.949 8 F CB 1.384 40.080 39.000 -0.508 0.000 1.322 8 F HN 0.135 nan 8.300 nan 0.000 0.461 9 F N 0.954 121.088 119.950 0.308 0.000 2.443 9 F HA 0.282 4.809 4.527 -0.000 0.000 0.353 9 F C 0.513 176.528 175.800 0.357 0.000 1.101 9 F CA -0.180 57.976 58.000 0.260 0.000 1.226 9 F CB 0.893 39.994 39.000 0.168 0.000 1.140 9 F HN 0.237 nan 8.300 nan 0.000 0.557 10 S N 5.400 121.371 115.700 0.452 0.000 2.423 10 S HA 0.183 4.653 4.470 -0.000 0.000 0.317 10 S C -1.688 172.977 174.600 0.109 0.000 1.065 10 S CA -1.155 57.175 58.200 0.216 0.000 1.111 10 S CB 1.267 64.546 63.200 0.133 0.000 0.968 10 S HN 0.407 nan 8.310 nan 0.000 0.474 11 P HA -0.060 nan 4.420 nan 0.000 0.215 11 P C 0.677 177.973 177.300 -0.006 0.000 1.157 11 P CA 1.073 64.188 63.100 0.026 0.000 0.868 11 P CB 0.148 31.862 31.700 0.023 0.000 0.788 12 N N -1.332 117.353 118.700 -0.025 0.000 2.268 12 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 12 N C -0.214 175.282 175.510 -0.023 0.000 1.124 12 N CA 0.270 53.303 53.050 -0.029 0.000 0.838 12 N CB -0.075 38.387 38.487 -0.041 0.000 0.994 12 N HN -0.076 nan 8.380 nan 0.000 0.489 13 S N -0.684 115.010 115.700 -0.009 0.000 3.587 13 S HA -0.149 4.321 4.470 -0.000 0.000 0.337 13 S C 1.164 175.762 174.600 -0.002 0.000 1.119 13 S CA 1.380 59.586 58.200 0.010 0.000 0.976 13 S CB -1.847 61.360 63.200 0.012 0.000 0.922 13 S HN 0.722 nan 8.310 nan 0.000 0.503 14 T N -4.174 110.357 114.554 -0.039 0.000 3.074 14 T HA 0.270 4.620 4.350 -0.000 0.000 0.258 14 T C 1.060 175.680 174.700 -0.133 0.000 0.891 14 T CA 0.311 62.377 62.100 -0.058 0.000 0.867 14 T CB 0.099 68.932 68.868 -0.057 0.000 1.261 14 T HN 0.137 nan 8.240 nan 0.000 0.537 15 E N 1.756 121.807 120.200 -0.247 0.000 2.033 15 E HA 0.053 4.403 4.350 -0.000 0.000 0.199 15 E C -0.383 175.745 176.600 -0.787 0.000 1.011 15 E CA 1.474 57.504 56.400 -0.617 0.000 0.815 15 E CB -0.227 28.973 29.700 -0.834 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.545 120.518 119.950 0.039 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.249 173.616 175.800 0.109 0.000 1.180 16 F CA -2.714 55.307 58.000 0.034 0.000 1.209 16 F CB 0.786 39.813 39.000 0.045 0.000 1.440 16 F HN -0.174 nan 8.300 nan 0.000 0.526 17 P HA 0.192 nan 4.420 nan 0.000 0.287 17 P C -0.548 176.959 177.300 0.344 0.000 1.281 17 P CA -0.327 62.907 63.100 0.224 0.000 0.781 17 P CB 2.044 33.828 31.700 0.142 0.000 0.903 18 V N 4.123 124.210 119.914 0.288 0.000 2.350 18 V HA 0.643 4.763 4.120 -0.000 0.000 0.276 18 V C 0.476 176.608 176.094 0.063 0.000 1.028 18 V CA -0.119 62.317 62.300 0.226 0.000 0.860 18 V CB 0.569 32.496 31.823 0.173 0.000 0.990 18 V HN 0.721 nan 8.190 nan 0.000 0.453 19 G N 4.103 112.895 108.800 -0.014 0.000 2.547 19 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 19 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 19 G C 1.060 175.919 174.900 -0.068 0.000 1.211 19 G CA 0.177 45.263 45.100 -0.024 0.000 0.950 19 G HN 1.167 nan 8.290 nan 0.000 0.504 20 S N 0.154 115.842 115.700 -0.020 0.000 2.382 20 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 20 S C 1.963 176.549 174.600 -0.023 0.000 1.027 20 S CA 1.599 59.800 58.200 0.002 0.000 0.991 20 S CB -0.394 62.829 63.200 0.039 0.000 0.823 20 S HN 0.733 nan 8.310 nan 0.000 0.469 21 N N 2.814 121.489 118.700 -0.041 0.000 2.250 21 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 21 N C 1.164 176.595 175.510 -0.133 0.000 1.017 21 N CA 1.544 54.569 53.050 -0.042 0.000 0.866 21 N CB -1.241 37.237 38.487 -0.015 0.000 0.985 21 N HN 0.636 nan 8.380 nan 0.000 0.429 22 N N 0.634 119.178 118.700 -0.260 0.000 2.142 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 22 N C 0.893 176.142 175.510 -0.436 0.000 1.023 22 N CA 1.358 54.111 53.050 -0.496 0.000 0.852 22 N CB -0.104 37.796 38.487 -0.979 0.000 0.998 22 N HN 0.172 nan 8.380 nan 0.000 0.424 23 D N -0.193 119.980 120.400 -0.379 0.000 2.149 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 23 D C 2.093 178.056 176.300 -0.561 0.000 0.972 23 D CA 0.708 54.384 54.000 -0.541 0.000 0.835 23 D CB -0.541 40.007 40.800 -0.421 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.649 109.327 108.800 -0.203 0.000 2.446 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 24 G C 1.643 176.511 174.900 -0.053 0.000 1.168 24 G CA 0.739 45.829 45.100 -0.017 0.000 0.771 24 G HN 0.257 nan 8.290 nan 0.000 0.551 25 K N -0.472 119.867 120.400 -0.101 0.000 2.097 25 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 25 K C 2.387 178.919 176.600 -0.114 0.000 1.050 25 K CA 0.871 57.108 56.287 -0.083 0.000 0.938 25 K CB -0.236 32.226 32.500 -0.063 0.000 0.718 25 K HN 0.295 nan 8.250 nan 0.000 0.442 26 L N 0.253 121.349 121.223 -0.211 0.000 2.017 26 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 26 L C 1.916 178.711 176.870 -0.125 0.000 1.073 26 L CA 1.784 56.491 54.840 -0.223 0.000 0.745 26 L CB -0.575 41.262 42.059 -0.369 0.000 0.894 26 L HN 0.101 nan 8.230 nan 0.000 0.432 27 Y N -0.587 119.679 120.300 -0.056 0.000 2.224 27 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 27 Y C 2.550 178.414 175.900 -0.059 0.000 1.146 27 Y CA 1.475 59.544 58.100 -0.051 0.000 1.182 27 Y CB -0.913 37.525 38.460 -0.038 0.000 0.983 27 Y HN 0.218 nan 8.280 nan 0.000 0.524 28 M N -1.107 118.529 119.600 0.061 0.000 2.086 28 M HA -0.261 4.218 4.480 -0.000 0.000 0.261 28 M C 2.126 178.410 176.300 -0.026 0.000 1.067 28 M CA 1.832 57.116 55.300 -0.026 0.000 1.116 28 M CB -0.411 32.117 32.600 -0.121 0.000 1.348 28 M HN 0.245 nan 8.290 nan 0.000 0.407 29 M N -0.257 119.329 119.600 -0.022 0.000 2.229 29 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 29 M C 1.966 178.263 176.300 -0.005 0.000 1.063 29 M CA 1.366 56.656 55.300 -0.018 0.000 1.114 29 M CB -0.369 32.219 32.600 -0.021 0.000 1.387 29 M HN 0.248 nan 8.290 nan 0.000 0.420 30 L N -1.174 120.057 121.223 0.013 0.000 2.027 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 30 L C 2.637 179.512 176.870 0.008 0.000 1.074 30 L CA 1.424 56.275 54.840 0.019 0.000 0.745 30 L CB -0.799 41.291 42.059 0.052 0.000 0.898 30 L HN 0.265 nan 8.230 nan 0.000 0.433 31 T N -1.069 113.490 114.554 0.008 0.000 3.043 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 31 T C 1.032 175.724 174.700 -0.014 0.000 1.094 31 T CA 0.757 62.853 62.100 -0.007 0.000 1.127 31 T CB -0.212 68.649 68.868 -0.013 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.526 111.317 108.800 -0.016 0.000 2.470 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.286 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.286 32 G C -0.199 174.685 174.900 -0.027 0.000 1.115 32 G CA 0.366 45.455 45.100 -0.020 0.000 1.122 32 G HN 0.806 nan 8.290 nan 0.000 0.522 33 M N -0.921 118.653 119.600 -0.045 0.000 2.644 33 M HA 0.869 5.349 4.480 -0.000 0.000 0.304 33 M C -0.360 175.879 176.300 -0.102 0.000 1.215 33 M CA -1.033 54.232 55.300 -0.059 0.000 0.871 33 M CB 2.034 34.598 32.600 -0.061 0.000 1.740 33 M HN 0.139 nan 8.290 nan 0.000 0.464 34 D N 0.430 120.778 120.400 -0.087 0.000 2.616 34 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 34 D C -0.116 176.094 176.300 -0.149 0.000 1.158 34 D CA -0.422 53.515 54.000 -0.105 0.000 1.085 34 D CB 0.183 40.995 40.800 0.019 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.041 119.283 120.300 0.039 0.000 2.529 35 Y HA 0.198 4.748 4.550 -0.000 0.000 0.290 35 Y C 1.955 177.889 175.900 0.056 0.000 1.177 35 Y CA 0.145 58.274 58.100 0.048 0.000 1.305 35 Y CB 0.077 38.562 38.460 0.042 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.360 119.231 120.500 0.152 0.000 2.308 36 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 36 R C 0.637 176.991 176.300 0.089 0.000 0.898 36 R CA 0.344 56.515 56.100 0.118 0.000 1.046 36 R CB 0.531 30.889 30.300 0.096 0.000 1.026 36 R HN -0.001 nan 8.270 nan 0.000 0.512 37 T N 0.571 115.162 114.554 0.061 0.000 2.942 37 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 37 T C -0.785 173.934 174.700 0.032 0.000 1.044 37 T CA -0.807 61.319 62.100 0.043 0.000 1.023 37 T CB 1.188 70.069 68.868 0.021 0.000 1.123 37 T HN 0.063 nan 8.240 nan 0.000 0.512 38 I N 0.101 120.683 120.570 0.021 0.000 3.206 38 I HA 0.745 4.915 4.170 -0.000 0.000 0.313 38 I C -1.212 174.876 176.117 -0.048 0.000 1.103 38 I CA -1.389 59.904 61.300 -0.012 0.000 0.985 38 I CB 1.871 39.869 38.000 -0.003 0.000 1.240 38 I HN 0.508 nan 8.210 nan 0.000 0.464 39 R N 2.771 123.214 120.500 -0.096 0.000 2.412 39 R HA 0.461 4.801 4.340 -0.000 0.000 0.304 39 R C -0.801 175.391 176.300 -0.180 0.000 1.066 39 R CA -0.520 55.515 56.100 -0.109 0.000 0.923 39 R CB 1.423 31.672 30.300 -0.084 0.000 1.156 39 R HN 0.676 nan 8.270 nan 0.000 0.513 40 R N 2.424 122.815 120.500 -0.182 0.000 2.621 40 R HA 0.463 4.803 4.340 -0.000 0.000 0.292 40 R C -1.237 174.899 176.300 -0.273 0.000 0.969 40 R CA -0.703 55.247 56.100 -0.250 0.000 0.887 40 R CB 1.738 31.919 30.300 -0.199 0.000 1.180 40 R HN 0.338 nan 8.270 nan 0.000 0.450 41 K N 2.495 122.656 120.400 -0.398 0.000 2.565 41 K HA 0.272 4.592 4.320 -0.000 0.000 0.249 41 K C -1.620 174.549 176.600 -0.719 0.000 0.958 41 K CA -0.445 55.474 56.287 -0.613 0.000 0.806 41 K CB 1.417 33.360 32.500 -0.928 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.961 125.076 120.400 -0.474 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.255 176.391 176.300 -0.273 0.000 1.156 42 D CA -0.054 53.783 54.000 -0.271 0.000 0.896 42 D CB 0.353 41.105 40.800 -0.080 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.838 123.144 121.300 0.011 0.000 2.388 43 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 43 W C 1.201 177.728 176.519 0.013 0.000 1.212 43 W CA 0.095 57.445 57.345 0.008 0.000 1.271 43 W CB 0.098 29.562 29.460 0.007 0.000 1.126 43 W HN 0.210 nan 8.180 nan 0.000 0.535 44 S N -0.963 114.862 115.700 0.208 0.000 2.594 44 S HA 0.451 4.921 4.470 -0.000 0.000 0.296 44 S C -0.490 174.159 174.600 0.082 0.000 1.124 44 S CA -0.965 57.310 58.200 0.126 0.000 1.011 44 S CB 1.698 64.972 63.200 0.123 0.000 1.016 44 S HN -0.039 nan 8.310 nan 0.000 0.485 45 S N 3.593 119.321 115.700 0.047 0.000 2.575 45 S HA 0.233 4.703 4.470 -0.000 0.000 0.295 45 S C -2.279 172.329 174.600 0.015 0.000 1.267 45 S CA -0.536 57.679 58.200 0.024 0.000 1.074 45 S CB -0.499 62.706 63.200 0.008 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.215 nan 4.420 nan 0.000 0.271 46 P C -0.868 176.373 177.300 -0.099 0.000 1.216 46 P CA -0.198 62.857 63.100 -0.076 0.000 0.776 46 P CB 0.363 31.935 31.700 -0.213 0.000 0.881 47 L N 3.601 124.766 121.223 -0.096 0.000 2.312 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 47 L C 0.643 177.452 176.870 -0.102 0.000 1.070 47 L CA -0.288 54.506 54.840 -0.075 0.000 0.805 47 L CB 0.560 42.594 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.066 120.717 118.700 -0.082 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.037 174.442 175.510 -0.052 0.000 0.974 48 N CA -0.319 52.683 53.050 -0.079 0.000 0.941 48 N CB 1.872 40.313 38.487 -0.077 0.000 1.122 48 N HN 0.507 nan 8.380 nan 0.000 0.507 49 T N 1.029 115.556 114.554 -0.045 0.000 2.815 49 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 49 T C 0.708 175.393 174.700 -0.025 0.000 1.000 49 T CA -0.299 61.783 62.100 -0.029 0.000 0.958 49 T CB 1.567 70.422 68.868 -0.022 0.000 0.944 49 T HN 0.711 nan 8.240 nan 0.000 0.442 50 A N 3.328 126.135 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.303 50 A C 0.552 178.124 177.584 -0.021 0.000 1.923 50 A CA 0.643 52.670 52.037 -0.017 0.000 0.717 50 A CB -1.459 17.534 19.000 -0.012 0.000 1.281 50 A HN 0.794 nan 8.150 nan 0.000 0.379 51 L N 1.625 122.839 121.223 -0.015 0.000 2.934 51 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 51 L C 0.044 176.906 176.870 -0.014 0.000 1.358 51 L CA -0.027 54.804 54.840 -0.015 0.000 1.233 51 L CB -0.937 41.117 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.044 118.642 118.700 -0.023 0.000 2.308 52 N HA 0.340 5.080 4.740 -0.000 0.000 0.283 52 N C -1.544 173.933 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.023 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.011 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.663 121.532 119.914 -0.075 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.645 175.321 176.094 -0.214 0.000 1.018 53 V CA -0.429 61.764 62.300 -0.180 0.000 0.842 53 V CB 1.497 33.166 31.823 -0.256 0.000 0.996 53 V HN 0.648 nan 8.190 nan 0.000 0.426 54 Q N 5.544 125.224 119.800 -0.200 0.000 2.314 54 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 54 Q C -1.674 174.223 176.000 -0.172 0.000 0.951 54 Q CA -0.647 55.092 55.803 -0.107 0.000 0.909 54 Q CB 1.127 29.846 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.416 123.755 120.300 0.065 0.000 2.627 55 Y HA 0.025 4.575 4.550 -0.000 0.000 0.347 55 Y C 1.772 177.708 175.900 0.059 0.000 1.099 55 Y CA 0.001 58.142 58.100 0.068 0.000 1.408 55 Y CB 0.607 39.121 38.460 0.091 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.153 113.484 114.554 0.139 0.000 2.607 56 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 56 T C 0.655 175.437 174.700 0.137 0.000 1.049 56 T CA 1.727 63.893 62.100 0.110 0.000 1.162 56 T CB -0.147 68.766 68.868 0.075 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.819 119.624 118.700 0.174 0.000 2.747 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.262 57 N C -2.133 173.536 175.510 0.265 0.000 1.261 57 N CA -0.329 52.852 53.050 0.218 0.000 0.809 57 N CB 1.537 40.159 38.487 0.225 0.000 1.450 57 N HN 0.280 nan 8.380 nan 0.000 0.560 58 T N 1.268 115.930 114.554 0.180 0.000 2.937 58 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 58 T C -0.696 173.958 174.700 -0.076 0.000 0.991 58 T CA -0.435 61.676 62.100 0.020 0.000 0.990 58 T CB 1.010 69.868 68.868 -0.016 0.000 0.991 58 T HN 0.244 nan 8.240 nan 0.000 0.440 59 S N 3.125 118.785 115.700 -0.067 0.000 2.508 59 S HA 0.676 5.146 4.470 -0.000 0.000 0.284 59 S C -0.207 174.101 174.600 -0.487 0.000 1.192 59 S CA -0.683 57.389 58.200 -0.214 0.000 1.070 59 S CB 0.420 63.766 63.200 0.244 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.983 123.007 120.570 -0.909 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.011 174.492 176.117 -1.022 0.000 1.056 60 I CA -0.568 60.135 61.300 -0.995 0.000 1.057 60 I CB 1.818 39.121 38.000 -1.161 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.756 126.043 120.570 -0.471 0.000 2.388 61 I HA 0.510 4.680 4.170 -0.000 0.000 0.281 61 I C 0.109 176.163 176.117 -0.105 0.000 1.046 61 I CA -0.266 60.907 61.300 -0.211 0.000 1.187 61 I CB 1.135 39.101 38.000 -0.056 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.246 127.074 122.820 0.014 0.000 2.287 62 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 62 A C 0.954 178.630 177.584 0.153 0.000 1.220 62 A CA -0.074 52.039 52.037 0.126 0.000 0.835 62 A CB 0.800 19.959 19.000 0.265 0.000 1.180 62 A HN 1.052 nan 8.150 nan 0.000 0.500 63 G N 1.425 110.270 108.800 0.075 0.000 2.249 63 G HA2 0.144 4.104 3.960 -0.000 0.000 0.273 63 G HA3 0.144 4.104 3.960 -0.000 0.000 0.273 63 G C 1.524 176.438 174.900 0.023 0.000 1.036 63 G CA 1.089 46.205 45.100 0.026 0.000 0.824 63 G HN 2.774 nan 8.290 nan 0.000 0.504 64 G N -1.722 107.095 108.800 0.028 0.000 2.155 64 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G C 0.403 175.428 174.900 0.209 0.000 0.983 64 G CA 0.836 46.003 45.100 0.112 0.000 0.676 64 G HN 1.064 nan 8.290 nan 0.000 0.528 65 R N -0.380 120.235 120.500 0.191 0.000 2.265 65 R HA 0.435 4.775 4.340 -0.000 0.000 0.328 65 R C -0.531 175.920 176.300 0.252 0.000 0.969 65 R CA -1.064 55.182 56.100 0.244 0.000 0.832 65 R CB 0.825 31.267 30.300 0.237 0.000 1.139 65 R HN 0.296 nan 8.270 nan 0.000 0.457 66 Y N 4.747 125.101 120.300 0.089 0.000 2.335 66 Y HA 0.366 4.916 4.550 -0.000 0.000 0.331 66 Y C -0.661 175.308 175.900 0.116 0.000 1.094 66 Y CA -0.478 57.607 58.100 -0.025 0.000 1.253 66 Y CB 0.475 38.881 38.460 -0.090 0.000 1.203 66 Y HN 0.542 nan 8.280 nan 0.000 0.508 67 F N 2.088 121.644 119.950 -0.655 0.000 2.641 67 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 67 F C -1.650 173.791 175.800 -0.598 0.000 1.105 67 F CA -1.268 56.443 58.000 -0.482 0.000 0.964 67 F CB 1.274 40.136 39.000 -0.230 0.000 1.294 67 F HN 0.368 nan 8.300 nan 0.000 0.442 68 E N 2.987 123.082 120.200 -0.174 0.000 2.183 68 E HA 0.554 4.904 4.350 -0.000 0.000 0.271 68 E C -1.317 175.299 176.600 0.026 0.000 0.919 68 E CA -0.955 55.369 56.400 -0.125 0.000 0.781 68 E CB 2.601 32.275 29.700 -0.043 0.000 1.140 68 E HN 0.634 nan 8.360 nan 0.000 0.402 69 L N 4.550 125.784 121.223 0.018 0.000 2.272 69 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 69 L C -0.642 176.289 176.870 0.101 0.000 1.045 69 L CA -0.400 54.480 54.840 0.067 0.000 0.842 69 L CB 0.061 42.136 42.059 0.026 0.000 1.224 69 L HN 0.362 nan 8.230 nan 0.000 0.430 70 L N 4.365 125.643 121.223 0.091 0.000 2.297 70 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 70 L C 0.041 176.964 176.870 0.088 0.000 1.040 70 L CA -0.545 54.348 54.840 0.087 0.000 0.867 70 L CB 0.544 42.640 42.059 0.062 0.000 1.244 70 L HN 0.641 nan 8.230 nan 0.000 0.433 71 N N 0.957 119.719 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.147 175.422 175.510 0.097 0.000 1.083 71 N CA 0.647 53.751 53.050 0.089 0.000 0.703 71 N CB -0.854 37.669 38.487 0.060 0.000 1.005 71 N HN 0.621 nan 8.380 nan 0.000 0.550 72 E N 0.663 120.948 120.200 0.142 0.000 2.105 72 E HA 0.242 4.592 4.350 -0.000 0.000 0.285 72 E C -0.681 176.033 176.600 0.190 0.000 1.055 72 E CA -0.213 56.279 56.400 0.153 0.000 0.843 72 E CB 0.479 30.274 29.700 0.159 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.355 117.981 114.554 0.121 0.000 2.845 73 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 73 T C -0.729 174.036 174.700 0.108 0.000 0.980 73 T CA -0.697 61.458 62.100 0.092 0.000 1.071 73 T CB 1.380 70.275 68.868 0.045 0.000 0.941 73 T HN 0.320 nan 8.240 nan 0.000 0.487 74 V N 2.631 122.613 119.914 0.113 0.000 2.444 74 V HA 0.728 4.848 4.120 -0.000 0.000 0.294 74 V C 0.034 176.166 176.094 0.064 0.000 1.022 74 V CA -0.942 61.427 62.300 0.114 0.000 0.850 74 V CB 0.974 32.908 31.823 0.186 0.000 0.992 74 V HN 1.174 nan 8.190 nan 0.000 0.426 75 A N 7.208 130.059 122.820 0.051 0.000 2.498 75 A HA 0.645 4.965 4.320 -0.000 0.000 0.239 75 A C -0.441 177.161 177.584 0.030 0.000 1.068 75 A CA 0.116 52.171 52.037 0.032 0.000 0.766 75 A CB 0.082 19.099 19.000 0.029 0.000 1.003 75 A HN 0.907 nan 8.150 nan 0.000 0.497 76 L N 0.959 122.191 121.223 0.015 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.342 177.219 176.870 0.011 0.000 1.011 76 L CA -0.794 54.053 54.840 0.010 0.000 0.818 76 L CB 1.729 43.784 42.059 -0.007 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.311 120.719 120.400 0.013 0.000 2.183 77 K HA 0.447 4.767 4.320 -0.000 0.000 0.274 77 K C -0.034 176.569 176.600 0.006 0.000 1.009 77 K CA -0.491 55.805 56.287 0.014 0.000 0.888 77 K CB 1.386 33.901 32.500 0.024 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.053 111.856 108.800 0.004 0.000 2.365 78 G HA2 0.021 3.981 3.960 -0.000 0.000 0.249 78 G HA3 0.021 3.981 3.960 -0.000 0.000 0.249 78 G C -0.309 174.591 174.900 0.001 0.000 1.288 78 G CA -0.059 45.041 45.100 0.000 0.000 0.887 78 G HN 1.007 nan 8.290 nan 0.000 0.524 79 D N 0.140 120.538 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.332 176.632 176.300 0.001 0.000 1.149 79 D CA 1.573 55.572 54.000 -0.003 0.000 0.682 79 D CB -1.032 39.767 40.800 -0.001 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.866 114.834 115.700 -0.000 0.000 2.632 80 S HA 0.535 5.005 4.470 -0.000 0.000 0.289 80 S C 0.068 174.664 174.600 -0.007 0.000 1.115 80 S CA -0.753 57.453 58.200 0.010 0.000 0.889 80 S CB 3.062 66.277 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.417 123.333 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 81 V C -0.078 175.977 176.094 -0.066 0.000 1.074 81 V CA -0.625 61.635 62.300 -0.066 0.000 0.909 81 V CB -0.274 31.522 31.823 -0.046 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.059 122.689 118.700 -0.116 0.000 2.422 82 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 82 N C -0.956 174.442 175.510 -0.187 0.000 1.063 82 N CA -0.161 52.858 53.050 -0.051 0.000 0.959 82 N CB 1.292 39.762 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.688 122.964 120.300 -0.041 0.000 2.504 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 83 Y C 0.535 176.306 175.900 -0.216 0.000 0.974 83 Y CA -0.868 57.151 58.100 -0.135 0.000 1.232 83 Y CB 0.541 38.981 38.460 -0.034 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.055 124.446 120.570 -0.298 0.000 2.452 84 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 84 I C -0.015 175.745 176.117 -0.595 0.000 1.079 84 I CA -0.284 60.786 61.300 -0.382 0.000 1.387 84 I CB -0.472 37.225 38.000 -0.504 0.000 1.404 84 I HN 0.573 nan 8.210 nan 0.000 0.522 85 H N 3.621 122.656 119.070 -0.058 0.000 2.529 85 H HA 0.687 5.243 4.556 -0.000 0.000 0.348 85 H C -0.080 175.423 175.328 0.291 0.000 1.152 85 H CA -0.634 55.482 56.048 0.113 0.000 1.202 85 H CB 1.838 31.652 29.762 0.086 0.000 1.562 85 H HN 0.753 nan 8.280 nan 0.000 0.515 86 A N 2.970 126.080 122.820 0.484 0.000 2.253 86 A HA 0.322 4.642 4.320 -0.000 0.000 0.316 86 A C -0.608 177.079 177.584 0.171 0.000 1.327 86 A CA -0.892 51.335 52.037 0.317 0.000 0.917 86 A CB -0.060 19.155 19.000 0.358 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.789 121.524 118.700 0.059 0.000 2.444 87 N HA 0.429 5.169 4.740 -0.000 0.000 0.262 87 N C -1.064 174.411 175.510 -0.057 0.000 0.974 87 N CA -0.027 53.034 53.050 0.019 0.000 0.933 87 N CB 1.681 40.178 38.487 0.017 0.000 1.137 87 N HN 0.553 nan 8.380 nan 0.000 0.498 88 I N 1.040 121.592 120.570 -0.030 0.000 2.355 88 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 88 I C -0.313 175.791 176.117 -0.022 0.000 0.999 88 I CA -0.574 60.696 61.300 -0.049 0.000 1.163 88 I CB 1.336 39.328 38.000 -0.013 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.324 126.704 120.400 -0.033 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.608 176.897 176.300 -0.017 0.000 1.180 89 D CA -0.407 53.580 54.000 -0.021 0.000 0.894 89 D CB 1.389 42.175 40.800 -0.023 0.000 1.111 89 D HN 0.398 nan 8.370 nan 0.000 0.544 90 L N 2.035 123.254 121.223 -0.007 0.000 2.191 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 90 L C 2.416 179.286 176.870 -0.001 0.000 1.103 90 L CA 1.543 56.384 54.840 0.000 0.000 0.769 90 L CB -0.595 41.469 42.059 0.009 0.000 0.908 90 L HN 0.510 nan 8.230 nan 0.000 0.438 91 T N -3.808 110.743 114.554 -0.004 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.280 175.977 174.700 -0.005 0.000 1.057 91 T CA 0.538 62.636 62.100 -0.004 0.000 1.136 91 T CB -0.197 68.668 68.868 -0.005 0.000 0.874 91 T HN 0.143 nan 8.240 nan 0.000 0.466 92 Q N 1.772 121.566 119.800 -0.009 0.000 2.815 92 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 92 Q C 1.232 177.226 176.000 -0.010 0.000 1.354 92 Q CA 0.085 55.881 55.803 -0.011 0.000 0.953 92 Q CB 0.278 29.005 28.738 -0.018 0.000 1.613 92 Q HN 0.435 nan 8.270 nan 0.000 0.572 93 T N 0.413 114.965 114.554 -0.004 0.000 2.803 93 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 93 T C 1.547 176.248 174.700 0.001 0.000 1.052 93 T CA 1.571 63.671 62.100 0.001 0.000 1.136 93 T CB 0.385 69.256 68.868 0.006 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.290 124.109 122.820 -0.002 0.000 1.872 94 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 94 A C 1.221 178.800 177.584 -0.007 0.000 1.187 94 A CA 0.880 52.916 52.037 -0.001 0.000 0.614 94 A CB 0.012 19.011 19.000 -0.001 0.000 0.826 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 N N -0.666 118.024 118.700 -0.016 0.000 2.690 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.255 95 N C -2.573 172.907 175.510 -0.049 0.000 1.195 95 N CA -0.876 52.155 53.050 -0.031 0.000 0.790 95 N CB 1.732 40.203 38.487 -0.028 0.000 1.216 95 N HN 0.073 nan 8.380 nan 0.000 0.528 96 P HA -0.018 nan 4.420 nan 0.000 0.218 96 P C 0.493 177.715 177.300 -0.129 0.000 1.152 96 P CA 0.724 63.781 63.100 -0.072 0.000 0.826 96 P CB 0.568 32.236 31.700 -0.052 0.000 0.790 97 V N 0.908 120.696 119.914 -0.211 0.000 2.465 97 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 97 V C 0.355 176.310 176.094 -0.233 0.000 1.045 97 V CA -0.227 61.858 62.300 -0.358 0.000 0.938 97 V CB 0.965 32.300 31.823 -0.813 0.000 0.986 97 V HN 0.150 nan 8.190 nan 0.000 0.467 98 S N 5.374 120.970 115.700 -0.173 0.000 2.549 98 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 98 S C -1.111 173.477 174.600 -0.020 0.000 1.109 98 S CA -0.887 57.269 58.200 -0.074 0.000 0.905 98 S CB 1.645 64.823 63.200 -0.038 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.272 123.519 121.223 0.040 0.000 2.334 99 L HA 0.827 5.167 4.340 -0.000 0.000 0.272 99 L C -0.163 176.780 176.870 0.121 0.000 1.020 99 L CA -0.586 54.329 54.840 0.125 0.000 0.812 99 L CB 2.086 44.251 42.059 0.176 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.770 116.563 115.700 0.155 0.000 2.566 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 100 S C -0.853 173.842 174.600 0.158 0.000 1.157 100 S CA -0.822 57.456 58.200 0.131 0.000 0.938 100 S CB 1.784 65.043 63.200 0.098 0.000 1.087 100 S HN 0.720 nan 8.310 nan 0.000 0.474 101 A N 2.696 125.589 122.820 0.121 0.000 2.269 101 A HA 0.706 5.026 4.320 -0.000 0.000 0.302 101 A C 0.087 177.751 177.584 0.134 0.000 1.266 101 A CA -0.444 51.660 52.037 0.112 0.000 0.894 101 A CB 0.132 19.174 19.000 0.071 0.000 1.147 101 A HN 0.858 nan 8.150 nan 0.000 0.537 102 E N 0.698 121.023 120.200 0.209 0.000 2.299 102 E HA 0.395 4.744 4.350 -0.000 0.000 0.260 102 E C 0.994 177.724 176.600 0.217 0.000 0.944 102 E CA -0.081 56.430 56.400 0.186 0.000 0.815 102 E CB 1.454 31.249 29.700 0.158 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.496 113.138 114.554 0.132 0.000 2.777 103 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 103 T C 0.755 175.523 174.700 0.114 0.000 1.040 103 T CA 0.714 62.888 62.100 0.123 0.000 1.141 103 T CB 0.062 68.960 68.868 0.050 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.748 123.524 122.820 -0.074 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.691 176.572 177.584 -0.535 0.000 1.143 104 A CA -0.879 50.854 52.037 -0.506 0.000 0.728 104 A CB 0.882 19.707 19.000 -0.292 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.745 119.957 118.700 -0.812 0.000 2.434 105 N HA 0.014 4.754 4.740 -0.000 0.000 0.273 105 N C -0.674 174.838 175.510 0.004 0.000 1.210 105 N CA 0.072 52.992 53.050 -0.215 0.000 0.992 105 N CB -0.253 38.123 38.487 -0.186 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.433 120.191 118.700 0.097 0.000 2.575 106 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 106 N C -0.589 174.896 175.510 -0.041 0.000 1.202 106 N CA -0.020 52.969 53.050 -0.101 0.000 0.945 106 N CB 0.215 38.536 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.531 117.306 115.700 0.124 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.441 176.080 174.600 0.065 0.000 1.259 107 S CA -0.526 57.756 58.200 0.137 0.000 1.061 107 S CB 0.545 63.840 63.200 0.157 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.701 121.432 118.700 0.053 0.000 2.387 108 N HA 0.147 4.886 4.740 -0.000 0.000 0.176 108 N C 1.057 176.591 175.510 0.039 0.000 1.022 108 N CA 0.635 53.700 53.050 0.026 0.000 0.883 108 N CB -0.601 37.886 38.487 -0.001 0.000 1.019 108 N HN 0.757 nan 8.380 nan 0.000 0.435 109 G N -0.194 108.651 108.800 0.074 0.000 2.212 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G C -0.430 174.464 174.900 -0.009 0.000 1.062 109 G CA 0.195 45.359 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.967 120.841 119.914 -0.068 0.000 2.529 110 V HA 0.152 4.272 4.120 -0.000 0.000 0.292 110 V C 0.915 176.716 176.094 -0.489 0.000 1.028 110 V CA -0.024 62.165 62.300 -0.185 0.000 1.074 110 V CB 1.498 33.261 31.823 -0.099 0.000 0.958 110 V HN 0.421 nan 8.190 nan 0.000 0.481 111 D N 5.046 125.067 120.400 -0.632 0.000 2.455 111 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 111 D C 1.226 177.257 176.300 -0.448 0.000 1.224 111 D CA -0.125 53.281 54.000 -0.990 0.000 0.999 111 D CB 0.491 40.957 40.800 -0.557 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.385 120.768 120.570 -0.311 0.000 2.439 112 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 112 I C 1.554 177.680 176.117 0.015 0.000 1.139 112 I CA 0.402 61.666 61.300 -0.059 0.000 1.438 112 I CB -0.161 37.855 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.812 120.570 118.700 0.096 0.000 2.216 113 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 113 N C 1.427 176.968 175.510 0.051 0.000 1.017 113 N CA 1.327 54.440 53.050 0.106 0.000 0.861 113 N CB -0.369 38.228 38.487 0.183 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.101 118.617 118.700 0.030 0.000 2.436 114 N HA 0.042 4.781 4.740 -0.000 0.000 0.178 114 N C 1.160 176.666 175.510 -0.008 0.000 1.026 114 N CA 0.496 53.556 53.050 0.016 0.000 0.880 114 N CB 0.538 39.039 38.487 0.023 0.000 1.061 114 N HN 0.107 nan 8.380 nan 0.000 0.434 115 G N -0.091 108.684 108.800 -0.041 0.000 3.107 115 G HA2 0.543 4.503 3.960 -0.000 0.000 0.232 115 G HA3 0.543 4.503 3.960 -0.000 0.000 0.232 115 G C -0.484 174.390 174.900 -0.043 0.000 1.339 115 G CA -0.193 44.882 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.889 113.788 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.332 4.470 -0.000 0.000 0.284 116 S C 0.422 174.994 174.600 -0.045 0.000 1.146 116 S CA 0.447 58.627 58.200 -0.033 0.000 0.997 116 S CB 1.175 64.362 63.200 -0.022 0.000 1.081 116 S HN 2.072 nan 8.310 nan 0.000 0.553 117 G N -0.792 107.987 108.800 -0.035 0.000 2.462 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 117 G C -1.585 173.297 174.900 -0.030 0.000 1.295 117 G CA -0.743 44.335 45.100 -0.036 0.000 0.941 117 G HN 0.832 nan 8.290 nan 0.000 0.554 118 V N 0.652 120.550 119.914 -0.026 0.000 2.370 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.283 118 V C 0.356 176.445 176.094 -0.008 0.000 1.023 118 V CA -0.637 61.653 62.300 -0.017 0.000 0.857 118 V CB 1.286 33.099 31.823 -0.018 0.000 0.985 118 V HN 0.999 nan 8.190 nan 0.000 0.443 119 L N 6.429 127.660 121.223 0.013 0.000 2.290 119 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 119 L C -0.070 176.842 176.870 0.070 0.000 1.078 119 L CA 0.345 55.214 54.840 0.049 0.000 0.815 119 L CB 0.497 42.615 42.059 0.099 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.491 124.939 120.400 0.080 0.000 2.292 120 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 120 K C -1.690 175.031 176.600 0.201 0.000 0.940 120 K CA -0.788 55.566 56.287 0.111 0.000 0.811 120 K CB 2.553 35.057 32.500 0.005 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.489 123.589 119.914 0.311 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.092 175.180 176.094 0.296 0.000 1.115 121 V CA -0.830 61.650 62.300 0.300 0.000 0.912 121 V CB 1.390 33.345 31.823 0.220 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.004 126.371 119.300 0.112 0.000 2.593 122 C HA 0.559 5.019 4.460 -0.000 0.000 0.409 122 C C 1.221 176.211 174.990 0.001 0.000 1.304 122 C CA 0.415 59.284 59.018 -0.248 0.000 2.007 122 C CB -0.344 27.166 27.740 -0.382 0.000 2.614 122 C HN 0.979 nan 8.230 nan 0.000 0.585 123 F N 1.356 121.244 119.950 -0.104 0.000 2.784 123 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 123 F C 0.084 175.847 175.800 -0.060 0.000 1.026 123 F CA -0.299 57.659 58.000 -0.070 0.000 1.188 123 F CB -0.077 38.873 39.000 -0.082 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.858 120.918 120.400 -0.566 0.000 2.819 124 D HA 0.521 5.160 4.640 -0.000 0.000 0.232 124 D C -1.216 174.878 176.300 -0.344 0.000 1.160 124 D CA -0.312 53.493 54.000 -0.326 0.000 0.858 124 D CB 2.767 43.434 40.800 -0.221 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.323 122.737 120.570 -0.261 0.000 2.390 125 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 125 I C -0.464 175.493 176.117 -0.266 0.000 1.016 125 I CA -0.839 60.238 61.300 -0.372 0.000 1.151 125 I CB 1.785 39.535 38.000 -0.417 0.000 1.293 125 I HN -0.018 nan 8.210 nan 0.000 0.458 126 V N 5.175 124.940 119.914 -0.249 0.000 2.333 126 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 126 V C 0.293 176.296 176.094 -0.152 0.000 1.028 126 V CA -0.374 61.830 62.300 -0.161 0.000 0.851 126 V CB 1.311 33.065 31.823 -0.116 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.179 118.658 114.554 -0.124 0.000 2.743 127 T HA 0.513 4.863 4.350 -0.000 0.000 0.293 127 T C 0.396 175.057 174.700 -0.065 0.000 0.945 127 T CA -0.376 61.668 62.100 -0.094 0.000 1.030 127 T CB 0.972 69.790 68.868 -0.084 0.000 0.912 127 T HN 0.865 nan 8.240 nan 0.000 0.483 128 T N -0.095 114.429 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.354 175.039 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.214 62.100 -0.036 0.000 1.018 128 T CB 1.698 70.547 68.868 -0.031 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.352 115.335 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 129 S C 1.608 176.201 174.600 -0.011 0.000 1.080 129 S CA -0.292 57.899 58.200 -0.015 0.000 0.925 129 S CB 0.527 63.718 63.200 -0.015 0.000 1.325 129 S HN 1.084 nan 8.310 nan 0.000 0.576 130 G N 0.146 108.941 108.800 -0.009 0.000 2.430 130 G HA2 0.043 4.002 3.960 -0.000 0.000 0.216 130 G HA3 0.043 4.002 3.960 -0.000 0.000 0.216 130 G C 1.322 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.277 46.373 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.314 112.234 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.374 176.066 174.700 -0.013 0.000 1.024 131 T CA 1.109 63.203 62.100 -0.010 0.000 1.158 131 T CB 0.208 69.070 68.868 -0.010 0.000 0.867 131 T HN 0.395 nan 8.240 nan 0.000 0.429 132 G N 0.692 109.482 108.800 -0.017 0.000 3.107 132 G HA2 0.565 4.525 3.960 -0.000 0.000 0.233 132 G HA3 0.565 4.525 3.960 -0.000 0.000 0.233 132 G C -1.404 173.479 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.637 45.100 -0.022 0.000 0.801 132 G HN 0.342 nan 8.290 nan 0.000 0.605 133 V N 1.195 121.088 119.914 -0.035 0.000 2.509 133 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 133 V C 1.438 177.509 176.094 -0.039 0.000 1.047 133 V CA 0.477 62.751 62.300 -0.043 0.000 0.952 133 V CB 1.066 32.855 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.150 114.680 114.554 -0.040 0.000 2.988 134 T HA 0.158 4.508 4.350 -0.000 0.000 0.240 134 T C 0.661 175.338 174.700 -0.039 0.000 1.014 134 T CA 0.591 62.670 62.100 -0.035 0.000 1.155 134 T CB 0.235 69.085 68.868 -0.031 0.000 0.872 134 T HN 0.792 nan 8.240 nan 0.000 0.440 135 S N 0.087 115.758 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 135 S C -1.305 173.255 174.600 -0.066 0.000 1.135 135 S CA -0.820 57.349 58.200 -0.051 0.000 0.858 135 S CB 2.091 65.263 63.200 -0.046 0.000 1.114 135 S HN 0.267 nan 8.310 nan 0.000 0.468 136 T N 1.887 116.404 114.554 -0.062 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.097 173.567 174.700 -0.059 0.000 0.993 136 T CA -0.705 61.353 62.100 -0.069 0.000 0.975 136 T CB 1.381 70.214 68.868 -0.059 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.142 124.496 120.400 -0.076 0.000 2.502 137 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 137 K C -2.933 173.631 176.600 -0.060 0.000 0.947 137 K CA -2.223 54.027 56.287 -0.062 0.000 0.834 137 K CB 1.533 33.992 32.500 -0.068 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.172 nan 4.420 nan 0.000 0.281 138 P C -0.150 177.145 177.300 -0.008 0.000 1.249 138 P CA -0.645 62.452 63.100 -0.006 0.000 0.810 138 P CB 0.612 32.325 31.700 0.023 0.000 1.008 139 I N 1.676 122.250 120.570 0.006 0.000 2.692 139 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 139 I C 1.043 177.173 176.117 0.021 0.000 1.159 139 I CA -0.173 61.138 61.300 0.018 0.000 1.423 139 I CB 0.710 38.730 38.000 0.034 0.000 1.380 139 I HN 0.127 nan 8.210 nan 0.000 0.580 140 V N 7.249 127.173 119.914 0.017 0.000 2.763 140 V HA -0.048 4.072 4.120 -0.000 0.000 0.306 140 V C 0.468 176.567 176.094 0.009 0.000 1.059 140 V CA -0.000 62.305 62.300 0.009 0.000 1.138 140 V CB 0.773 32.601 31.823 0.009 0.000 0.940 140 V HN 0.726 nan 8.190 nan 0.000 0.489 141 Q N 4.165 123.963 119.800 -0.004 0.000 2.509 141 Q HA 0.283 4.623 4.340 -0.000 0.000 0.230 141 Q C -0.277 175.717 176.000 -0.009 0.000 1.089 141 Q CA -0.275 55.522 55.803 -0.010 0.000 0.901 141 Q CB 0.883 29.605 28.738 -0.027 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.526 116.079 114.554 -0.002 0.000 2.817 142 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 142 T C 0.284 174.979 174.700 -0.009 0.000 0.958 142 T CA 0.117 62.216 62.100 -0.002 0.000 1.157 142 T CB 0.420 69.292 68.868 0.006 0.000 0.898 142 T HN 0.262 nan 8.240 nan 0.000 0.536 143 S N 3.378 119.072 115.700 -0.009 0.000 2.475 143 S HA 0.245 4.715 4.470 -0.000 0.000 0.249 143 S C 0.399 174.994 174.600 -0.009 0.000 1.298 143 S CA -0.817 57.376 58.200 -0.012 0.000 1.125 143 S CB 0.403 63.595 63.200 -0.014 0.000 1.054 143 S HN 0.697 nan 8.310 nan 0.000 0.484 144 T N 4.543 119.092 114.554 -0.008 0.000 2.752 144 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 144 T C -0.042 174.655 174.700 -0.006 0.000 0.923 144 T CA 0.036 62.133 62.100 -0.004 0.000 1.112 144 T CB -0.156 68.711 68.868 -0.002 0.000 0.884 144 T HN 0.340 nan 8.240 nan 0.000 0.525 145 L N 2.374 123.594 121.223 -0.004 0.000 2.350 145 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 145 L C 1.007 177.875 176.870 -0.003 0.000 1.015 145 L CA -0.897 53.940 54.840 -0.005 0.000 0.821 145 L CB 2.052 44.106 42.059 -0.007 0.000 1.370 145 L HN 0.396 nan 8.230 nan 0.000 0.416 146 D N -0.396 120.002 120.400 -0.003 0.000 2.394 146 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 146 D C 0.138 176.435 176.300 -0.004 0.000 1.028 146 D CA 0.863 54.861 54.000 -0.002 0.000 0.937 146 D CB 0.732 41.531 40.800 -0.001 0.000 1.072 146 D HN 0.303 nan 8.370 nan 0.000 0.457 147 S N -0.670 115.026 115.700 -0.006 0.000 2.538 147 S HA 0.636 5.106 4.470 -0.000 0.000 0.288 147 S C -0.951 173.644 174.600 -0.009 0.000 1.108 147 S CA -0.701 57.495 58.200 -0.007 0.000 0.971 147 S CB 0.725 63.920 63.200 -0.007 0.000 1.041 147 S HN 0.104 nan 8.310 nan 0.000 0.483 148 I N 3.118 123.682 120.570 -0.010 0.000 2.433 148 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 148 I C -0.317 175.792 176.117 -0.012 0.000 1.001 148 I CA -0.452 60.842 61.300 -0.011 0.000 1.119 148 I CB 2.256 40.249 38.000 -0.011 0.000 1.289 148 I HN 0.502 nan 8.210 nan 0.000 0.438 149 S N 5.284 120.977 115.700 -0.012 0.000 2.328 149 S HA 0.338 4.808 4.470 -0.000 0.000 0.204 149 S C -0.394 174.198 174.600 -0.013 0.000 1.475 149 S CA -0.380 57.812 58.200 -0.013 0.000 1.148 149 S CB 0.905 64.098 63.200 -0.012 0.000 1.077 149 S HN 0.367 nan 8.310 nan 0.000 0.479 150 V N 2.769 122.675 119.914 -0.014 0.000 2.850 150 V HA 0.454 4.574 4.120 -0.000 0.000 0.315 150 V C 0.199 176.285 176.094 -0.015 0.000 1.064 150 V CA -0.619 61.673 62.300 -0.014 0.000 0.979 150 V CB 1.857 33.672 31.823 -0.013 0.000 1.039 150 V HN 0.652 nan 8.190 nan 0.000 0.452 151 N N 2.068 120.760 118.700 -0.014 0.000 2.322 151 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 151 N C -0.483 175.018 175.510 -0.014 0.000 1.037 151 N CA 0.635 53.677 53.050 -0.014 0.000 0.869 151 N CB 0.350 38.830 38.487 -0.012 0.000 1.036 151 N HN 0.719 nan 8.380 nan 0.000 0.439 152 D N -0.501 119.892 120.400 -0.013 0.000 2.490 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 152 D C -0.823 175.470 176.300 -0.012 0.000 1.053 152 D CA -0.371 53.622 54.000 -0.012 0.000 0.914 152 D CB 2.732 43.526 40.800 -0.011 0.000 1.431 152 D HN -0.099 nan 8.370 nan 0.000 0.483 153 M N 0.518 120.112 119.600 -0.012 0.000 2.421 153 M HA 0.467 4.947 4.480 -0.000 0.000 0.287 153 M C -1.842 174.452 176.300 -0.010 0.000 1.183 153 M CA -0.240 55.053 55.300 -0.011 0.000 0.916 153 M CB 2.358 34.951 32.600 -0.012 0.000 1.701 153 M HN 0.323 nan 8.290 nan 0.000 0.470 154 T N 3.305 117.853 114.554 -0.010 0.000 2.890 154 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 154 T C -1.110 173.585 174.700 -0.009 0.000 0.993 154 T CA -0.511 61.583 62.100 -0.009 0.000 0.979 154 T CB 1.434 70.297 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.281 123.190 119.914 -0.008 0.000 2.435 155 V HA 0.388 4.508 4.120 -0.000 0.000 0.290 155 V C 1.211 177.300 176.094 -0.007 0.000 1.030 155 V CA -0.496 61.800 62.300 -0.008 0.000 0.881 155 V CB 1.724 33.543 31.823 -0.007 0.000 0.983 155 V HN 1.056 nan 8.190 nan 0.000 0.445 156 S N 2.302 117.997 115.700 -0.008 0.000 2.503 156 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 156 S C 1.067 175.663 174.600 -0.006 0.000 1.003 156 S CA 0.407 58.603 58.200 -0.007 0.000 0.910 156 S CB 0.532 63.727 63.200 -0.009 0.000 0.790 156 S HN 0.861 nan 8.310 nan 0.000 0.514 157 G N 0.806 109.603 108.800 -0.006 0.000 2.694 157 G HA2 0.653 4.613 3.960 -0.000 0.000 0.212 157 G HA3 0.653 4.613 3.960 -0.000 0.000 0.212 157 G C -0.509 174.389 174.900 -0.003 0.000 2.030 157 G CA -0.174 44.923 45.100 -0.004 0.000 0.731 157 G HN 0.428 nan 8.290 nan 0.000 0.795 158 S N -1.028 114.671 115.700 -0.002 0.000 2.570 158 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 158 S C -1.335 173.264 174.600 -0.002 0.000 1.149 158 S CA -0.419 57.781 58.200 -0.001 0.000 0.837 158 S CB 1.796 64.996 63.200 0.001 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.842 122.411 120.570 -0.002 0.000 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.729 175.387 176.117 -0.002 0.000 0.992 159 I CA -0.540 60.758 61.300 -0.003 0.000 1.154 159 I CB 1.457 39.454 38.000 -0.005 0.000 1.315 159 I HN 0.512 nan 8.210 nan 0.000 0.448 160 D N 6.571 126.971 120.400 -0.001 0.000 2.313 160 D HA 0.383 5.023 4.640 -0.000 0.000 0.239 160 D C -0.538 175.761 176.300 -0.002 0.000 1.142 160 D CA -0.214 53.786 54.000 0.000 0.000 0.847 160 D CB 1.041 41.842 40.800 0.003 0.000 1.082 160 D HN 0.306 nan 8.370 nan 0.000 0.480 161 V N 2.045 121.957 119.914 -0.003 0.000 2.630 161 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 161 V C -2.419 173.670 176.094 -0.007 0.000 1.046 161 V CA -2.324 59.972 62.300 -0.008 0.000 0.934 161 V CB 1.308 33.124 31.823 -0.011 0.000 1.003 161 V HN 0.404 nan 8.190 nan 0.000 0.451 162 P HA 0.283 nan 4.420 nan 0.000 0.265 162 P C -0.614 176.678 177.300 -0.014 0.000 1.222 162 P CA 0.102 63.195 63.100 -0.011 0.000 0.767 162 P CB 0.632 32.322 31.700 -0.017 0.000 0.801 163 V N 5.109 125.024 119.914 0.002 0.000 2.394 163 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 163 V C 0.125 176.243 176.094 0.039 0.000 1.031 163 V CA -0.325 61.984 62.300 0.015 0.000 0.881 163 V CB 1.295 33.133 31.823 0.025 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.427 122.263 119.800 0.059 0.000 2.340 164 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 164 Q C -0.239 175.970 176.000 0.349 0.000 1.031 164 Q CA -0.395 55.504 55.803 0.160 0.000 0.804 164 Q CB 2.321 31.105 28.738 0.076 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.304 114.432 114.554 0.304 0.000 2.856 165 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 165 T C -1.035 173.685 174.700 0.034 0.000 1.008 165 T CA -0.848 61.374 62.100 0.204 0.000 0.997 165 T CB 1.199 70.129 68.868 0.102 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.527 122.620 121.223 -0.216 0.000 2.482 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 166 L C -0.962 175.766 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.395 0.000 0.836 166 L CB 2.642 44.058 42.059 -1.071 0.000 1.324 166 L HN 0.918 nan 8.230 nan 0.000 0.406 167 T N 3.912 118.384 114.554 -0.136 0.000 2.842 167 T HA 0.542 4.892 4.350 -0.000 0.000 0.308 167 T C -0.713 173.959 174.700 -0.046 0.000 1.041 167 T CA -0.338 61.727 62.100 -0.059 0.000 0.964 167 T CB 1.052 69.906 68.868 -0.024 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.906 123.801 119.914 -0.032 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.302 176.421 176.094 0.042 0.000 1.029 168 V CA -0.789 61.512 62.300 0.001 0.000 0.870 168 V CB 1.411 33.231 31.823 -0.004 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.981 124.212 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.223 177.870 176.600 0.078 0.000 1.137 169 E CA -0.007 56.430 56.400 0.063 0.000 1.007 169 E CB 1.085 30.814 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.471 125.343 122.820 0.087 0.000 1.958 170 A HA -0.019 4.301 4.320 -0.000 0.000 0.221 170 A C 1.221 178.859 177.584 0.091 0.000 1.178 170 A CA 1.592 53.686 52.037 0.095 0.000 0.642 170 A CB -0.396 18.671 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.178 105.663 108.800 0.068 0.000 2.479 171 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 171 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 171 G C -0.046 174.853 174.900 -0.001 0.000 1.295 171 G CA 0.157 45.282 45.100 0.042 0.000 0.922 171 G HN 1.016 nan 8.290 nan 0.000 0.582 172 N N -1.490 117.190 118.700 -0.035 0.000 2.857 172 N HA -0.057 4.683 4.740 -0.000 0.000 0.242 172 N C 1.616 177.067 175.510 -0.098 0.000 0.983 172 N CA 3.372 56.364 53.050 -0.097 0.000 0.934 172 N CB -0.967 37.413 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.763 107.010 108.800 -0.044 0.000 2.145 173 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.145 173 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.145 173 G C -0.574 174.336 174.900 0.017 0.000 1.017 173 G CA -0.111 44.976 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.769 122.017 121.223 0.042 0.000 2.317 174 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 174 L C -0.118 176.834 176.870 0.136 0.000 1.024 174 L CA -0.759 54.147 54.840 0.110 0.000 0.810 174 L CB 1.862 44.004 42.059 0.139 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.360 124.274 119.800 0.190 0.000 2.337 175 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 175 Q C -1.997 174.126 176.000 0.204 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.191 0.000 0.794 175 Q CB 1.691 30.563 28.738 0.222 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.174 124.469 121.223 0.120 0.000 2.343 176 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 176 L C -0.492 176.405 176.870 0.045 0.000 0.996 176 L CA -0.692 54.161 54.840 0.023 0.000 0.831 176 L CB 1.956 43.992 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.419 124.269 119.800 0.083 0.000 2.465 177 Q HA 0.413 4.753 4.340 -0.000 0.000 0.237 177 Q C -1.204 174.817 176.000 0.036 0.000 1.051 177 Q CA -0.668 55.202 55.803 0.112 0.000 0.874 177 Q CB 1.209 30.138 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.354 123.576 121.223 -0.003 0.000 2.312 178 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 178 L C 0.316 177.281 176.870 0.158 0.000 1.070 178 L CA 0.076 54.956 54.840 0.067 0.000 0.805 178 L CB 1.657 43.743 42.059 0.044 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.519 117.182 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 -0.000 0.000 0.364 179 T C -0.314 174.453 174.700 0.112 0.000 1.161 179 T CA -0.682 61.514 62.100 0.161 0.000 1.155 179 T CB 0.442 69.359 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.272 123.754 120.400 0.137 0.000 2.258 180 K HA 0.342 4.662 4.320 -0.000 0.000 0.284 180 K C -0.487 176.068 176.600 -0.075 0.000 1.051 180 K CA -0.428 55.801 56.287 -0.096 0.000 0.923 180 K CB 0.486 32.707 32.500 -0.464 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.376 123.730 120.400 -0.076 0.000 2.397 181 K HA 0.127 4.447 4.320 -0.000 0.000 0.253 181 K C -0.355 176.214 176.600 -0.051 0.000 0.932 181 K CA -0.788 55.471 56.287 -0.046 0.000 0.795 181 K CB 1.426 33.913 32.500 -0.022 0.000 1.159 181 K HN 0.796 nan 8.250 nan 0.000 0.424 182 N N 2.428 121.100 118.700 -0.046 0.000 2.753 182 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 182 N C -0.777 174.696 175.510 -0.062 0.000 1.097 182 N CA 1.213 54.237 53.050 -0.044 0.000 0.786 182 N CB -1.073 37.395 38.487 -0.031 0.000 1.137 182 N HN 0.966 nan 8.380 nan 0.000 0.566 183 N N -1.954 116.691 118.700 -0.093 0.000 2.741 183 N HA -0.256 4.484 4.740 -0.000 0.000 0.250 183 N C -0.025 175.424 175.510 -0.102 0.000 1.115 183 N CA 1.443 54.419 53.050 -0.123 0.000 0.724 183 N CB -0.969 37.460 38.487 -0.096 0.000 1.090 183 N HN 0.771 nan 8.380 nan 0.000 0.558 184 D N -0.457 119.894 120.400 -0.082 0.000 3.093 184 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 184 D C -0.052 176.249 176.300 0.000 0.000 1.512 184 D CA -0.216 53.768 54.000 -0.027 0.000 1.420 184 D CB 0.082 40.870 40.800 -0.022 0.000 1.166 184 D HN 0.074 nan 8.370 nan 0.000 0.285 185 L N 2.409 123.654 121.223 0.037 0.000 2.360 185 L HA 0.488 4.827 4.340 -0.000 0.000 0.276 185 L C -1.176 175.579 176.870 -0.192 0.000 1.121 185 L CA -0.014 54.813 54.840 -0.022 0.000 0.845 185 L CB 1.107 43.200 42.059 0.056 0.000 1.143 185 L HN 0.006 nan 8.230 nan 0.000 0.452 186 V N 6.861 126.534 119.914 -0.401 0.000 2.531 186 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 186 V C -0.084 175.836 176.094 -0.289 0.000 1.034 186 V CA -0.539 61.531 62.300 -0.384 0.000 0.865 186 V CB 1.589 33.072 31.823 -0.566 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.876 125.380 120.570 -0.109 0.000 2.330 187 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 187 I C -0.429 175.673 176.117 -0.025 0.000 1.001 187 I CA -0.705 60.559 61.300 -0.061 0.000 1.193 187 I CB 1.797 39.767 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 7.001 126.891 119.914 -0.040 0.000 2.407 188 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 188 V C 0.198 176.116 176.094 -0.293 0.000 1.037 188 V CA -0.694 61.527 62.300 -0.132 0.000 0.900 188 V CB 1.233 32.968 31.823 -0.147 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.642 123.973 120.500 -0.281 0.000 2.338 189 R HA 0.557 4.897 4.340 -0.000 0.000 0.317 189 R C -1.216 174.730 176.300 -0.591 0.000 0.968 189 R CA -0.370 55.498 56.100 -0.387 0.000 0.849 189 R CB 1.356 31.515 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.332 123.023 119.950 -0.432 0.000 2.410 190 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 190 F C -0.027 175.440 175.800 -0.554 0.000 1.106 190 F CA 0.068 57.903 58.000 -0.276 0.000 1.163 190 F CB 0.527 39.519 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.500 120.605 119.950 0.258 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.479 176.360 175.800 0.135 0.000 1.088 191 F CA -0.983 57.114 58.000 0.162 0.000 0.949 191 F CB 1.630 40.689 39.000 0.098 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.670 109.659 108.800 0.315 0.000 2.627 192 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 192 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 192 G C -1.289 173.687 174.900 0.128 0.000 1.331 192 G CA -0.671 44.535 45.100 0.177 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.413 115.330 115.700 0.072 0.000 2.789 193 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 193 S C 0.062 174.653 174.600 -0.015 0.000 1.153 193 S CA -0.334 57.890 58.200 0.040 0.000 1.084 193 S CB 1.625 64.847 63.200 0.035 0.000 1.036 193 S HN 1.180 nan 8.310 nan 0.000 0.484 194 V N 3.773 123.655 119.914 -0.054 0.000 2.572 194 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 194 V C 0.450 176.429 176.094 -0.191 0.000 1.039 194 V CA -0.129 62.073 62.300 -0.163 0.000 1.055 194 V CB 0.828 32.468 31.823 -0.306 0.000 0.969 194 V HN 0.959 nan 8.190 nan 0.000 0.482 195 S N 2.511 118.080 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.588 173.866 174.600 -0.243 0.000 1.134 195 S CA -1.032 57.043 58.200 -0.209 0.000 0.897 195 S CB 1.253 64.370 63.200 -0.138 0.000 1.094 195 S HN 0.875 nan 8.310 nan 0.000 0.473 196 N N -0.263 118.285 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.598 4.740 -0.000 0.000 0.271 196 N C -1.253 174.053 175.510 -0.340 0.000 1.146 196 N CA 0.886 53.779 53.050 -0.263 0.000 0.711 196 N CB -1.251 37.118 38.487 -0.196 0.000 0.883 196 N HN 0.818 nan 8.380 nan 0.000 0.548 197 I N 0.076 120.380 120.570 -0.443 0.000 2.841 197 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 197 I C -1.095 174.709 176.117 -0.521 0.000 1.304 197 I CA -0.356 60.615 61.300 -0.549 0.000 1.019 197 I CB 2.026 39.563 38.000 -0.771 0.000 1.282 197 I HN 0.230 nan 8.210 nan 0.000 0.432 198 Q N 4.413 123.921 119.800 -0.487 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.033 174.993 176.000 0.043 0.000 1.045 198 Q CA -1.173 54.427 55.803 -0.338 0.000 0.861 198 Q CB 1.881 30.169 28.738 -0.750 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.270 120.218 120.400 0.146 0.000 2.412 199 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 199 K C 0.568 177.076 176.600 -0.154 0.000 1.027 199 K CA 0.467 56.814 56.287 0.099 0.000 0.989 199 K CB 0.244 32.811 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.235 110.528 108.800 -0.845 0.000 2.179 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G C -0.702 173.930 174.900 -0.446 0.000 0.977 200 G CA -0.026 44.322 45.100 -1.252 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.898 121.992 121.300 -0.342 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.639 177.092 176.519 -0.110 0.000 1.197 201 W CA -0.715 56.532 57.345 -0.163 0.000 1.235 201 W CB 0.462 29.854 29.460 -0.113 0.000 1.158 201 W HN 0.208 nan 8.180 nan 0.000 0.578 202 N N 1.399 120.165 118.700 0.110 0.000 2.399 202 N HA 0.187 4.927 4.740 -0.000 0.000 0.250 202 N C -0.211 175.377 175.510 0.130 0.000 1.272 202 N CA -0.132 52.965 53.050 0.078 0.000 0.928 202 N CB 0.426 38.949 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.513 121.166 119.600 0.089 0.000 2.180 203 M HA 0.080 4.560 4.480 -0.000 0.000 0.358 203 M C 1.393 177.778 176.300 0.141 0.000 1.233 203 M CA -0.052 55.305 55.300 0.095 0.000 1.114 203 M CB 0.984 33.629 32.600 0.074 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.475 118.242 115.700 0.111 0.000 2.368 204 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 204 S C 1.163 175.841 174.600 0.131 0.000 1.030 204 S CA 0.861 59.129 58.200 0.113 0.000 0.999 204 S CB -0.600 62.635 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.455 110.328 108.800 0.122 0.000 2.580 205 G HA2 0.413 4.373 3.960 -0.000 0.000 0.225 205 G HA3 0.413 4.373 3.960 -0.000 0.000 0.225 205 G C -0.215 174.806 174.900 0.201 0.000 1.521 205 G CA -0.086 45.088 45.100 0.124 0.000 1.068 205 G HN 0.422 nan 8.290 nan 0.000 0.564 206 T N -0.028 114.629 114.554 0.171 0.000 2.932 206 T HA 0.154 4.504 4.350 -0.000 0.000 0.312 206 T C -0.686 174.214 174.700 0.334 0.000 1.071 206 T CA 0.197 62.422 62.100 0.208 0.000 1.128 206 T CB 0.723 69.664 68.868 0.121 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.053 122.370 121.300 0.029 0.000 2.436 207 W HA 0.493 5.153 4.660 -0.000 0.000 0.347 207 W C -0.381 176.158 176.519 0.034 0.000 1.136 207 W CA -1.218 56.149 57.345 0.037 0.000 1.286 207 W CB 0.485 29.968 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.299 123.333 119.914 0.201 0.000 2.572 208 V HA -0.057 4.063 4.120 -0.000 0.000 0.291 208 V C -0.070 176.140 176.094 0.194 0.000 1.039 208 V CA -0.355 62.027 62.300 0.138 0.000 1.055 208 V CB -0.202 31.674 31.823 0.087 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.132 123.630 120.400 0.163 0.000 2.400 209 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 209 D C 1.179 177.620 176.300 0.235 0.000 1.157 209 D CA -0.123 53.989 54.000 0.187 0.000 0.889 209 D CB 0.495 41.392 40.800 0.162 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.735 122.350 120.500 0.192 0.000 2.119 210 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 210 R C -0.845 175.555 176.300 0.166 0.000 1.146 210 R CA 1.445 57.643 56.100 0.164 0.000 0.962 210 R CB -0.756 29.617 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.280 177.580 177.300 -0.000 0.000 1.153 211 P CA 1.181 64.331 63.100 0.083 0.000 0.777 211 P CB 0.083 31.827 31.700 0.073 0.000 0.794 212 F N -1.164 118.844 119.950 0.098 0.000 2.727 212 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 212 F C 1.199 177.107 175.800 0.180 0.000 1.097 212 F CA -0.337 57.744 58.000 0.135 0.000 1.330 212 F CB 0.062 39.138 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.575 123.234 120.500 0.265 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.296 174.109 176.300 0.175 0.000 1.064 213 R CA -1.491 54.721 56.100 0.187 0.000 1.000 213 R CB -0.067 30.321 30.300 0.146 0.000 0.973 213 R HN -0.060 nan 8.270 nan 0.000 0.438 214 P HA 0.093 nan 4.420 nan 0.000 0.276 214 P C -0.217 177.144 177.300 0.101 0.000 1.261 214 P CA -0.252 62.954 63.100 0.176 0.000 0.800 214 P CB 0.946 32.720 31.700 0.124 0.000 1.066 215 A N 0.629 123.510 122.820 0.102 0.000 1.929 215 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.703 53.782 52.037 0.069 0.000 0.628 215 A CB -0.928 18.111 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.539 121.309 122.820 0.047 0.000 2.430 216 A HA 0.580 4.899 4.320 -0.000 0.000 0.300 216 A C -0.265 177.316 177.584 -0.004 0.000 1.124 216 A CA -0.221 51.830 52.037 0.023 0.000 0.766 216 A CB 0.809 19.824 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.096 121.999 119.914 -0.018 0.000 2.434 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 217 V C -0.518 175.542 176.094 -0.058 0.000 1.005 217 V CA 0.326 62.602 62.300 -0.041 0.000 1.089 217 V CB 0.157 31.966 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.064 124.798 119.800 -0.110 0.000 2.303 218 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 218 Q C -0.161 175.791 176.000 -0.080 0.000 0.941 218 Q CA -0.094 55.634 55.803 -0.126 0.000 0.931 218 Q CB 1.616 30.186 28.738 -0.279 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.739 119.416 115.700 -0.040 0.000 2.411 219 S HA 0.370 4.840 4.470 -0.000 0.000 0.304 219 S C 0.183 174.798 174.600 0.025 0.000 1.098 219 S CA -0.490 57.730 58.200 0.034 0.000 1.068 219 S CB 0.048 63.190 63.200 -0.097 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.861 125.147 121.223 0.104 0.000 2.265 220 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 220 L C -0.260 176.683 176.870 0.121 0.000 1.033 220 L CA -0.874 54.037 54.840 0.118 0.000 0.814 220 L CB 1.088 43.237 42.059 0.149 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.660 122.558 119.914 -0.026 0.000 2.555 221 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 221 V C 0.832 176.637 176.094 -0.481 0.000 1.044 221 V CA -0.160 61.994 62.300 -0.243 0.000 1.026 221 V CB 0.982 32.685 31.823 -0.200 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.360 110.415 108.800 -1.243 0.000 3.140 222 G HA2 0.632 4.592 3.960 -0.000 0.000 0.271 222 G HA3 0.632 4.592 3.960 -0.000 0.000 0.271 222 G C -1.360 172.853 174.900 -1.146 0.000 1.370 222 G CA -0.430 43.589 45.100 -1.802 0.000 1.014 222 G HN 0.755 nan 8.290 nan 0.000 0.541 223 H N -0.937 117.658 119.070 -0.793 0.000 2.996 223 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 223 H C -1.452 173.809 175.328 -0.113 0.000 1.185 223 H CA -0.576 55.287 56.048 -0.308 0.000 1.160 223 H CB 1.951 31.619 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.310 121.993 119.950 -0.445 0.000 2.404 224 F HA 0.374 4.901 4.527 -0.000 0.000 0.358 224 F C 1.044 176.673 175.800 -0.284 0.000 1.120 224 F CA -0.374 57.483 58.000 -0.237 0.000 1.144 224 F CB 0.881 39.788 39.000 -0.156 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.891 125.786 122.820 0.126 0.000 2.566 225 A HA 0.388 4.708 4.320 -0.000 0.000 0.245 225 A C 1.328 178.991 177.584 0.132 0.000 1.056 225 A CA 0.544 52.679 52.037 0.163 0.000 0.757 225 A CB -0.773 18.319 19.000 0.153 0.000 0.979 225 A HN 1.602 nan 8.150 nan 0.000 0.508 226 G N 2.178 111.070 108.800 0.154 0.000 2.160 226 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 226 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 226 G C 0.243 175.204 174.900 0.101 0.000 1.008 226 G CA 0.822 45.992 45.100 0.116 0.000 0.724 226 G HN 1.007 nan 8.290 nan 0.000 0.514 227 R N -1.046 119.528 120.500 0.123 0.000 2.869 227 R HA 0.534 4.874 4.340 -0.000 0.000 0.263 227 R C -0.256 176.151 176.300 0.178 0.000 1.066 227 R CA -0.302 55.851 56.100 0.089 0.000 0.960 227 R CB 0.745 31.060 30.300 0.024 0.000 1.221 227 R HN 0.146 nan 8.270 nan 0.000 0.474 228 D N -1.162 119.328 120.400 0.150 0.000 2.424 228 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 228 D C -0.163 176.253 176.300 0.193 0.000 1.150 228 D CA -0.201 53.922 54.000 0.205 0.000 0.831 228 D CB 0.361 41.234 40.800 0.122 0.000 0.981 228 D HN 0.453 nan 8.370 nan 0.000 0.500 229 T N -1.622 113.026 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 229 T C 0.237 175.129 174.700 0.320 0.000 1.000 229 T CA -0.672 61.546 62.100 0.196 0.000 1.042 229 T CB 1.909 70.839 68.868 0.104 0.000 0.973 229 T HN 0.115 nan 8.240 nan 0.000 0.465 230 S N 1.540 117.444 115.700 0.340 0.000 2.745 230 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 230 S C -0.882 173.877 174.600 0.265 0.000 1.137 230 S CA -1.043 57.286 58.200 0.217 0.000 0.900 230 S CB 1.305 64.570 63.200 0.109 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.803 118.010 119.950 -0.228 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.011 174.593 175.800 -0.325 0.000 1.141 231 F CA -0.929 56.867 58.000 -0.341 0.000 0.941 231 F CB 1.395 40.028 39.000 -0.612 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.497 120.355 119.070 -0.354 0.000 2.954 232 H HA 0.649 5.204 4.556 -0.000 0.000 0.361 232 H C -1.947 173.324 175.328 -0.095 0.000 1.122 232 H CA -0.916 54.960 56.048 -0.288 0.000 1.217 232 H CB 2.096 31.736 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.434 121.022 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.187 175.025 176.117 0.159 0.000 1.003 233 I CA -0.839 60.525 61.300 0.107 0.000 1.127 233 I CB 2.086 40.266 38.000 0.299 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.196 126.698 120.400 0.171 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.435 175.887 176.300 0.038 0.000 1.076 234 D CA 0.007 54.088 54.000 0.134 0.000 0.849 234 D CB 1.417 42.350 40.800 0.223 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.257 123.799 120.570 -0.047 0.000 2.269 235 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 235 I C 0.402 176.448 176.117 -0.119 0.000 1.106 235 I CA -0.592 60.637 61.300 -0.117 0.000 1.248 235 I CB -0.049 37.836 38.000 -0.191 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.807 126.446 118.700 -0.102 0.000 2.415 236 N HA 0.079 4.819 4.740 -0.000 0.000 0.248 236 N C -1.647 173.829 175.510 -0.057 0.000 1.271 236 N CA -1.068 51.938 53.050 -0.074 0.000 0.913 236 N CB 0.512 38.951 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.780 178.111 177.300 0.053 0.000 1.147 237 P CA 1.025 64.139 63.100 0.023 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.965 117.766 118.700 0.052 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 238 N C 1.339 176.970 175.510 0.200 0.000 1.134 238 N CA 1.109 54.244 53.050 0.143 0.000 0.878 238 N CB -0.699 37.904 38.487 0.194 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.012 108.832 108.800 0.032 0.000 2.232 239 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G C 0.038 174.688 174.900 -0.415 0.000 0.996 239 G CA 0.241 45.352 45.100 0.019 0.000 0.626 239 G HN 0.790 nan 8.290 nan 0.000 0.509 240 S N 0.356 115.481 115.700 -0.957 0.000 2.562 240 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 240 S C 0.141 174.388 174.600 -0.589 0.000 1.333 240 S CA -0.184 57.187 58.200 -1.381 0.000 1.052 240 S CB 1.393 63.846 63.200 -1.244 0.000 0.884 240 S HN 0.659 nan 8.310 nan 0.000 0.506 241 I N 2.582 122.876 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.171 175.910 176.117 -0.060 0.000 0.994 241 I CA -0.394 60.810 61.300 -0.159 0.000 1.158 241 I CB 1.800 39.763 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.073 119.644 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.559 174.192 174.700 0.085 0.000 0.988 242 T CA -0.431 61.702 62.100 0.055 0.000 0.957 242 T CB 0.952 69.886 68.868 0.111 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.750 124.954 121.300 -0.159 0.000 2.216 243 W HA 0.225 4.885 4.660 -0.000 0.000 0.326 243 W C -1.318 174.969 176.519 -0.388 0.000 1.319 243 W CA -0.760 56.495 57.345 -0.151 0.000 1.213 243 W CB 0.482 29.875 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.794 125.603 121.300 -0.819 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.691 176.769 176.519 -0.735 0.000 0.891 244 W CA -0.344 56.586 57.345 -0.691 0.000 2.000 244 W CB 0.333 29.325 29.460 -0.780 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.498 108.674 108.800 -1.041 0.000 2.736 245 G HA2 0.655 4.615 3.960 -0.000 0.000 0.229 245 G HA3 0.655 4.615 3.960 -0.000 0.000 0.229 245 G C -0.271 174.738 174.900 0.182 0.000 1.380 245 G CA -0.396 44.463 45.100 -0.401 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.480 122.572 122.820 0.387 0.000 2.351 246 A HA 0.491 4.810 4.320 -0.000 0.000 0.257 246 A C 0.155 177.964 177.584 0.375 0.000 1.087 246 A CA -0.517 51.704 52.037 0.307 0.000 0.798 246 A CB 0.054 19.157 19.000 0.170 0.000 1.033 246 A HN 0.502 nan 8.150 nan 0.000 0.488 247 N N 1.031 119.829 118.700 0.163 0.000 2.468 247 N HA 0.229 4.969 4.740 -0.000 0.000 0.265 247 N C -0.499 174.960 175.510 -0.085 0.000 1.199 247 N CA 0.187 53.244 53.050 0.013 0.000 0.928 247 N CB 0.424 38.880 38.487 -0.052 0.000 1.059 247 N HN 0.396 nan 8.380 nan 0.000 0.467 248 I N 1.765 122.205 120.570 -0.216 0.000 2.336 248 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 248 I C 0.567 176.540 176.117 -0.239 0.000 0.991 248 I CA -0.924 60.225 61.300 -0.252 0.000 1.227 248 I CB 0.933 38.723 38.000 -0.349 0.000 1.366 248 I HN 0.517 nan 8.210 nan 0.000 0.466 249 D N 5.378 125.664 120.400 -0.189 0.000 2.451 249 D HA 0.197 4.837 4.640 -0.000 0.000 0.259 249 D C 1.188 177.395 176.300 -0.154 0.000 1.201 249 D CA -0.669 53.235 54.000 -0.161 0.000 1.028 249 D CB 0.810 41.534 40.800 -0.127 0.000 1.095 249 D HN 0.570 nan 8.370 nan 0.000 0.539 250 K N -0.932 119.391 120.400 -0.128 0.000 2.144 250 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 250 K C 0.202 176.742 176.600 -0.100 0.000 1.047 250 K CA 1.184 57.406 56.287 -0.109 0.000 0.927 250 K CB -1.287 31.161 32.500 -0.088 0.000 0.716 250 K HN 0.417 nan 8.250 nan 0.000 0.454 251 T N 4.313 118.809 114.554 -0.096 0.000 2.867 251 T HA 0.150 4.500 4.350 -0.000 0.000 0.297 251 T C -2.443 172.199 174.700 -0.095 0.000 0.989 251 T CA -1.155 60.894 62.100 -0.085 0.000 1.159 251 T CB 0.979 69.799 68.868 -0.080 0.000 0.928 251 T HN 0.213 nan 8.240 nan 0.000 0.538 252 P HA 0.503 nan 4.420 nan 0.000 0.292 252 P C -0.760 176.516 177.300 -0.040 0.000 1.287 252 P CA -0.613 62.448 63.100 -0.065 0.000 0.800 252 P CB 0.517 32.189 31.700 -0.045 0.000 0.945 253 I N 1.892 122.446 120.570 -0.027 0.000 2.378 253 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 253 I C 0.574 176.768 176.117 0.129 0.000 0.992 253 I CA -1.055 60.264 61.300 0.031 0.000 1.154 253 I CB 1.644 39.616 38.000 -0.048 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.212 127.109 122.820 0.127 0.000 2.546 254 A HA 0.421 4.741 4.320 -0.000 0.000 0.243 254 A C 0.417 178.103 177.584 0.169 0.000 1.063 254 A CA 0.064 52.184 52.037 0.138 0.000 0.757 254 A CB -0.320 18.755 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.883 116.513 114.554 0.126 0.000 2.786 255 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 255 T C -0.296 174.504 174.700 0.166 0.000 0.992 255 T CA -0.947 61.203 62.100 0.084 0.000 0.954 255 T CB 1.089 69.906 68.868 -0.086 0.000 0.934 255 T HN 0.672 nan 8.240 nan 0.000 0.440 256 R N 1.557 122.141 120.500 0.141 0.000 2.837 256 R HA 0.926 5.266 4.340 -0.000 0.000 0.271 256 R C -0.040 176.312 176.300 0.086 0.000 0.993 256 R CA -0.754 55.409 56.100 0.104 0.000 0.931 256 R CB 2.097 32.461 30.300 0.106 0.000 1.206 256 R HN 1.207 nan 8.270 nan 0.000 0.474 257 G N 0.924 109.787 108.800 0.106 0.000 2.347 257 G HA2 0.022 3.982 3.960 -0.000 0.000 0.321 257 G HA3 0.022 3.982 3.960 -0.000 0.000 0.321 257 G C -1.872 173.149 174.900 0.202 0.000 1.412 257 G CA -1.014 44.169 45.100 0.138 0.000 0.990 257 G HN 0.406 nan 8.290 nan 0.000 0.637 258 N N -0.736 118.026 118.700 0.104 0.000 2.296 258 N HA 0.729 5.469 4.740 -0.000 0.000 0.294 258 N C -0.046 175.489 175.510 0.042 0.000 1.033 258 N CA 0.343 53.407 53.050 0.024 0.000 0.839 258 N CB 2.239 40.716 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.055 108.751 108.800 0.010 0.000 2.683 259 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 259 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 259 G C -0.908 174.006 174.900 0.023 0.000 1.432 259 G CA -0.595 44.525 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.880 116.575 115.700 -0.008 0.000 2.509 260 S HA 0.869 5.339 4.470 -0.000 0.000 0.297 260 S C -0.648 173.933 174.600 -0.033 0.000 1.118 260 S CA -0.799 57.364 58.200 -0.063 0.000 1.074 260 S CB 1.351 64.461 63.200 -0.150 0.000 1.038 260 S HN 1.321 nan 8.310 nan 0.000 0.498 261 Y N -0.917 119.257 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.061 173.723 175.900 -0.192 0.000 1.155 261 Y CA -1.980 55.987 58.100 -0.222 0.000 1.046 261 Y CB 0.640 39.052 38.460 -0.081 0.000 1.303 261 Y HN 0.481 nan 8.280 nan 0.000 0.460 262 F N 2.368 122.365 119.950 0.079 0.000 2.422 262 F HA 0.540 5.067 4.527 -0.000 0.000 0.333 262 F C 0.906 176.770 175.800 0.106 0.000 1.095 262 F CA -1.110 56.885 58.000 -0.008 0.000 1.038 262 F CB 1.436 40.441 39.000 0.009 0.000 1.156 262 F HN 0.588 nan 8.300 nan 0.000 0.483 263 I N 0.767 121.468 120.570 0.218 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 263 I C 1.101 177.294 176.117 0.127 0.000 1.087 263 I CA 0.642 62.053 61.300 0.184 0.000 1.393 263 I CB -0.104 37.947 38.000 0.084 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.436 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543