REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x5a_1_Q 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 0.010 0.000 0.612 3 I N 2.836 123.399 120.570 -0.012 0.000 2.312 3 I HA 0.395 4.565 4.170 0.000 0.000 0.290 3 I C 0.235 176.318 176.117 -0.056 0.000 1.008 3 I CA -0.656 60.627 61.300 -0.028 0.000 1.226 3 I CB 0.968 38.941 38.000 -0.046 0.000 1.371 3 I HN 0.167 nan 8.210 nan 0.000 0.468 4 K N 6.091 126.450 120.400 -0.070 0.000 2.299 4 K HA 0.371 4.691 4.320 0.000 0.000 0.268 4 K C -0.797 175.520 176.600 -0.472 0.000 1.075 4 K CA -0.390 55.762 56.287 -0.225 0.000 0.936 4 K CB 0.922 33.370 32.500 -0.086 0.000 1.228 4 K HN 0.581 nan 8.250 nan 0.000 0.454 5 N N 1.873 120.270 118.700 -0.505 0.000 2.518 5 N HA 0.297 5.037 4.740 0.000 0.000 0.283 5 N C 0.174 175.279 175.510 -0.674 0.000 1.119 5 N CA -0.221 52.515 53.050 -0.523 0.000 0.983 5 N CB 0.697 38.639 38.487 -0.908 0.000 1.139 5 N HN 0.344 nan 8.380 nan 0.000 0.465 6 F N -0.873 119.156 119.950 0.132 0.000 2.347 6 F HA 0.138 4.665 4.527 0.000 0.000 0.266 6 F C 1.308 177.127 175.800 0.032 0.000 0.884 6 F CA -0.248 57.812 58.000 0.100 0.000 1.123 6 F CB 0.141 39.167 39.000 0.043 0.000 1.098 6 F HN 0.262 nan 8.300 nan 0.000 0.803 7 T N 2.757 117.319 114.554 0.013 0.000 4.320 7 T HA 0.261 4.611 4.350 0.000 0.000 0.221 7 T C -0.896 173.399 174.700 -0.676 0.000 0.896 7 T CA 0.597 62.532 62.100 -0.274 0.000 0.928 7 T CB -1.532 67.150 68.868 -0.309 0.000 1.369 7 T HN -0.096 nan 8.240 nan 0.000 0.836 8 F N 0.035 119.964 119.950 -0.035 0.000 2.626 8 F HA 0.510 5.037 4.527 0.000 0.000 0.311 8 F C -0.243 175.669 175.800 0.187 0.000 1.088 8 F CA -2.180 55.798 58.000 -0.037 0.000 0.949 8 F CB 1.226 39.991 39.000 -0.391 0.000 1.322 8 F HN 0.168 nan 8.300 nan 0.000 0.461 9 F N 1.477 121.613 119.950 0.310 0.000 2.484 9 F HA 0.451 4.978 4.527 0.000 0.000 0.360 9 F C 0.009 176.024 175.800 0.360 0.000 1.101 9 F CA -0.188 57.968 58.000 0.261 0.000 1.251 9 F CB 0.645 39.749 39.000 0.173 0.000 1.132 9 F HN 0.251 nan 8.300 nan 0.000 0.570 10 S N 8.710 124.239 115.700 -0.286 0.000 2.434 10 S HA 0.251 4.721 4.470 0.000 0.000 0.318 10 S C -1.800 172.247 174.600 -0.922 0.000 1.062 10 S CA -0.894 57.033 58.200 -0.455 0.000 1.116 10 S CB 1.200 64.290 63.200 -0.182 0.000 0.977 10 S HN 0.544 nan 8.310 nan 0.000 0.480 11 P HA -0.067 nan 4.420 nan 0.000 0.215 11 P C 0.687 177.824 177.300 -0.272 0.000 1.157 11 P CA 1.099 63.775 63.100 -0.706 0.000 0.868 11 P CB 0.144 31.640 31.700 -0.340 0.000 0.788 12 N N -1.403 117.158 118.700 -0.231 0.000 2.268 12 N HA 0.062 4.802 4.740 0.000 0.000 0.204 12 N C -0.208 175.233 175.510 -0.115 0.000 1.124 12 N CA 0.268 53.240 53.050 -0.131 0.000 0.838 12 N CB -0.109 38.307 38.487 -0.119 0.000 0.994 12 N HN -0.077 nan 8.380 nan 0.000 0.489 13 S N -0.680 114.936 115.700 -0.140 0.000 3.587 13 S HA -0.149 4.321 4.470 0.000 0.000 0.337 13 S C 1.166 175.716 174.600 -0.084 0.000 1.119 13 S CA 1.377 59.526 58.200 -0.084 0.000 0.976 13 S CB -1.850 61.336 63.200 -0.023 0.000 0.922 13 S HN 0.722 nan 8.310 nan 0.000 0.503 14 T N -4.157 110.313 114.554 -0.141 0.000 3.074 14 T HA 0.269 4.619 4.350 0.000 0.000 0.258 14 T C 1.065 175.633 174.700 -0.220 0.000 0.891 14 T CA 0.314 62.333 62.100 -0.135 0.000 0.867 14 T CB 0.095 68.892 68.868 -0.118 0.000 1.261 14 T HN 0.138 nan 8.240 nan 0.000 0.537 15 E N 1.759 121.737 120.200 -0.371 0.000 2.033 15 E HA 0.052 4.402 4.350 0.000 0.000 0.199 15 E C -0.382 175.686 176.600 -0.886 0.000 1.011 15 E CA 1.475 57.431 56.400 -0.739 0.000 0.815 15 E CB -0.229 28.868 29.700 -1.006 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.547 120.458 119.950 -0.064 0.000 2.449 16 F HA 0.339 4.866 4.527 0.000 0.000 0.344 16 F C -2.250 173.585 175.800 0.059 0.000 1.180 16 F CA -2.711 55.271 58.000 -0.030 0.000 1.209 16 F CB 0.788 39.785 39.000 -0.006 0.000 1.440 16 F HN -0.175 nan 8.300 nan 0.000 0.526 17 P HA 0.193 nan 4.420 nan 0.000 0.287 17 P C -0.550 176.946 177.300 0.327 0.000 1.281 17 P CA -0.325 62.891 63.100 0.193 0.000 0.781 17 P CB 2.039 33.807 31.700 0.112 0.000 0.903 18 V N 4.106 124.187 119.914 0.277 0.000 2.350 18 V HA 0.648 4.769 4.120 0.000 0.000 0.276 18 V C 0.473 176.603 176.094 0.060 0.000 1.028 18 V CA -0.115 62.319 62.300 0.223 0.000 0.860 18 V CB 0.599 32.528 31.823 0.177 0.000 0.990 18 V HN 0.721 nan 8.190 nan 0.000 0.453 19 G N 4.086 112.877 108.800 -0.016 0.000 2.547 19 G HA2 0.358 4.318 3.960 0.000 0.000 0.291 19 G HA3 0.358 4.318 3.960 0.000 0.000 0.291 19 G C 1.058 175.918 174.900 -0.067 0.000 1.211 19 G CA 0.177 45.262 45.100 -0.025 0.000 0.950 19 G HN 1.165 nan 8.290 nan 0.000 0.504 20 S N 0.123 115.812 115.700 -0.019 0.000 2.382 20 S HA -0.190 4.280 4.470 0.000 0.000 0.228 20 S C 1.962 176.549 174.600 -0.022 0.000 1.027 20 S CA 1.597 59.799 58.200 0.003 0.000 0.991 20 S CB -0.397 62.827 63.200 0.039 0.000 0.823 20 S HN 0.734 nan 8.310 nan 0.000 0.469 21 N N 2.836 121.511 118.700 -0.041 0.000 2.250 21 N HA -0.092 4.648 4.740 0.000 0.000 0.181 21 N C 1.159 176.590 175.510 -0.131 0.000 1.017 21 N CA 1.561 54.586 53.050 -0.042 0.000 0.866 21 N CB -1.229 37.249 38.487 -0.016 0.000 0.985 21 N HN 0.629 nan 8.380 nan 0.000 0.429 22 N N 0.624 119.168 118.700 -0.260 0.000 2.142 22 N HA -0.102 4.638 4.740 0.000 0.000 0.186 22 N C 0.900 176.154 175.510 -0.427 0.000 1.023 22 N CA 1.323 54.079 53.050 -0.489 0.000 0.852 22 N CB -0.097 37.788 38.487 -1.002 0.000 0.998 22 N HN 0.175 nan 8.380 nan 0.000 0.424 23 D N -0.184 119.993 120.400 -0.372 0.000 2.149 23 D HA -0.001 4.639 4.640 0.000 0.000 0.201 23 D C 2.097 178.065 176.300 -0.552 0.000 0.972 23 D CA 0.721 54.402 54.000 -0.532 0.000 0.835 23 D CB -0.540 40.014 40.800 -0.409 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.602 109.285 108.800 -0.196 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 1.653 176.524 174.900 -0.049 0.000 1.168 24 G CA 0.741 45.834 45.100 -0.012 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.500 119.840 120.400 -0.099 0.000 2.097 25 K HA 0.052 4.372 4.320 0.000 0.000 0.205 25 K C 2.379 178.913 176.600 -0.111 0.000 1.050 25 K CA 0.838 57.076 56.287 -0.081 0.000 0.938 25 K CB -0.226 32.237 32.500 -0.062 0.000 0.718 25 K HN 0.294 nan 8.250 nan 0.000 0.442 26 L N 0.208 121.306 121.223 -0.209 0.000 2.017 26 L HA -0.194 4.146 4.340 0.000 0.000 0.208 26 L C 1.888 178.685 176.870 -0.122 0.000 1.073 26 L CA 1.785 56.494 54.840 -0.219 0.000 0.745 26 L CB -0.563 41.276 42.059 -0.365 0.000 0.894 26 L HN 0.103 nan 8.230 nan 0.000 0.432 27 Y N -0.600 119.671 120.300 -0.049 0.000 2.224 27 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 27 Y C 2.545 178.412 175.900 -0.055 0.000 1.146 27 Y CA 1.457 59.529 58.100 -0.046 0.000 1.182 27 Y CB -0.901 37.537 38.460 -0.036 0.000 0.983 27 Y HN 0.213 nan 8.280 nan 0.000 0.524 28 M N -1.111 118.528 119.600 0.064 0.000 2.086 28 M HA -0.260 4.220 4.480 0.000 0.000 0.261 28 M C 2.127 178.414 176.300 -0.022 0.000 1.067 28 M CA 1.836 57.123 55.300 -0.023 0.000 1.116 28 M CB -0.409 32.120 32.600 -0.118 0.000 1.348 28 M HN 0.244 nan 8.290 nan 0.000 0.407 29 M N -0.250 119.340 119.600 -0.017 0.000 2.229 29 M HA -0.168 4.312 4.480 0.000 0.000 0.264 29 M C 1.962 178.263 176.300 0.001 0.000 1.063 29 M CA 1.353 56.646 55.300 -0.012 0.000 1.114 29 M CB -0.348 32.243 32.600 -0.013 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.191 120.044 121.223 0.019 0.000 2.027 30 L HA -0.167 4.173 4.340 0.000 0.000 0.206 30 L C 2.629 179.507 176.870 0.014 0.000 1.074 30 L CA 1.432 56.287 54.840 0.026 0.000 0.745 30 L CB -0.797 41.298 42.059 0.060 0.000 0.898 30 L HN 0.263 nan 8.230 nan 0.000 0.433 31 T N -1.079 113.483 114.554 0.012 0.000 3.043 31 T HA 0.114 4.464 4.350 0.000 0.000 0.263 31 T C 1.030 175.723 174.700 -0.011 0.000 1.094 31 T CA 0.751 62.848 62.100 -0.004 0.000 1.127 31 T CB -0.209 68.652 68.868 -0.011 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.539 111.331 108.800 -0.013 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 -0.198 174.687 174.900 -0.025 0.000 1.115 32 G CA 0.369 45.459 45.100 -0.017 0.000 1.122 32 G HN 0.805 nan 8.290 nan 0.000 0.522 33 M N -0.917 118.657 119.600 -0.043 0.000 2.644 33 M HA 0.870 5.350 4.480 0.000 0.000 0.304 33 M C -0.350 175.889 176.300 -0.102 0.000 1.215 33 M CA -1.032 54.233 55.300 -0.059 0.000 0.871 33 M CB 2.029 34.592 32.600 -0.061 0.000 1.740 33 M HN 0.140 nan 8.290 nan 0.000 0.464 34 D N 0.412 120.760 120.400 -0.087 0.000 2.616 34 D HA 0.260 4.900 4.640 0.000 0.000 0.260 34 D C -0.123 176.087 176.300 -0.150 0.000 1.158 34 D CA -0.422 53.515 54.000 -0.106 0.000 1.085 34 D CB 0.184 40.996 40.800 0.020 0.000 1.222 34 D HN 0.720 nan 8.370 nan 0.000 0.626 35 Y N -1.047 119.277 120.300 0.040 0.000 2.529 35 Y HA 0.202 4.752 4.550 0.000 0.000 0.290 35 Y C 1.949 177.882 175.900 0.055 0.000 1.177 35 Y CA 0.134 58.263 58.100 0.048 0.000 1.305 35 Y CB 0.082 38.567 38.460 0.042 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.352 119.239 120.500 0.152 0.000 2.308 36 R HA 0.124 4.464 4.340 0.000 0.000 0.202 36 R C 0.632 176.986 176.300 0.089 0.000 0.898 36 R CA 0.341 56.512 56.100 0.118 0.000 1.046 36 R CB 0.533 30.891 30.300 0.096 0.000 1.026 36 R HN -0.001 nan 8.270 nan 0.000 0.512 37 T N 0.563 115.153 114.554 0.061 0.000 2.930 37 T HA 0.533 4.883 4.350 0.000 0.000 0.290 37 T C -0.787 173.931 174.700 0.030 0.000 1.052 37 T CA -0.808 61.318 62.100 0.042 0.000 1.017 37 T CB 1.190 70.071 68.868 0.021 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.100 120.682 120.570 0.019 0.000 3.206 38 I HA 0.745 4.915 4.170 0.000 0.000 0.313 38 I C -1.209 174.876 176.117 -0.053 0.000 1.103 38 I CA -1.388 59.903 61.300 -0.015 0.000 0.985 38 I CB 1.866 39.862 38.000 -0.008 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.767 123.205 120.500 -0.102 0.000 2.412 39 R HA 0.462 4.802 4.340 0.000 0.000 0.304 39 R C -0.802 175.382 176.300 -0.194 0.000 1.066 39 R CA -0.520 55.510 56.100 -0.118 0.000 0.923 39 R CB 1.430 31.674 30.300 -0.093 0.000 1.156 39 R HN 0.677 nan 8.270 nan 0.000 0.513 40 R N 2.410 122.793 120.500 -0.196 0.000 2.621 40 R HA 0.466 4.806 4.340 0.000 0.000 0.292 40 R C -1.240 174.885 176.300 -0.291 0.000 0.969 40 R CA -0.706 55.233 56.100 -0.270 0.000 0.887 40 R CB 1.750 31.922 30.300 -0.213 0.000 1.180 40 R HN 0.335 nan 8.270 nan 0.000 0.450 41 K N 2.471 122.615 120.400 -0.428 0.000 2.565 41 K HA 0.273 4.593 4.320 0.000 0.000 0.249 41 K C -1.622 174.551 176.600 -0.711 0.000 0.958 41 K CA -0.443 55.475 56.287 -0.615 0.000 0.806 41 K CB 1.413 33.361 32.500 -0.921 0.000 1.194 41 K HN 0.460 nan 8.250 nan 0.000 0.434 42 D N 4.927 125.058 120.400 -0.449 0.000 2.441 42 D HA 0.068 4.708 4.640 0.000 0.000 0.221 42 D C 0.290 176.457 176.300 -0.221 0.000 1.156 42 D CA -0.052 53.795 54.000 -0.254 0.000 0.896 42 D CB 0.351 41.109 40.800 -0.070 0.000 1.028 42 D HN 0.628 nan 8.370 nan 0.000 0.509 43 W N 1.844 123.152 121.300 0.013 0.000 2.388 43 W HA -0.134 4.526 4.660 0.000 0.000 0.294 43 W C 1.234 177.762 176.519 0.014 0.000 1.212 43 W CA 0.096 57.447 57.345 0.010 0.000 1.271 43 W CB 0.127 29.592 29.460 0.008 0.000 1.126 43 W HN 0.215 nan 8.180 nan 0.000 0.535 44 S N -0.840 114.992 115.700 0.220 0.000 2.594 44 S HA 0.448 4.918 4.470 0.000 0.000 0.296 44 S C -0.483 174.169 174.600 0.086 0.000 1.124 44 S CA -0.968 57.312 58.200 0.133 0.000 1.011 44 S CB 1.720 64.996 63.200 0.126 0.000 1.016 44 S HN -0.034 nan 8.310 nan 0.000 0.485 45 S N 3.622 119.354 115.700 0.053 0.000 2.575 45 S HA 0.229 4.699 4.470 0.000 0.000 0.295 45 S C -2.281 172.328 174.600 0.016 0.000 1.267 45 S CA -0.560 57.657 58.200 0.028 0.000 1.074 45 S CB -0.503 62.705 63.200 0.013 0.000 0.829 45 S HN 0.614 nan 8.310 nan 0.000 0.497 46 P HA 0.214 nan 4.420 nan 0.000 0.271 46 P C -0.867 176.373 177.300 -0.099 0.000 1.216 46 P CA -0.195 62.859 63.100 -0.078 0.000 0.776 46 P CB 0.362 31.932 31.700 -0.217 0.000 0.881 47 L N 3.595 124.760 121.223 -0.097 0.000 2.312 47 L HA 0.330 4.670 4.340 0.000 0.000 0.281 47 L C 0.641 177.450 176.870 -0.102 0.000 1.070 47 L CA -0.292 54.502 54.840 -0.076 0.000 0.805 47 L CB 0.567 42.601 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.045 120.696 118.700 -0.082 0.000 2.469 48 N HA 0.306 5.046 4.740 0.000 0.000 0.253 48 N C -1.040 174.439 175.510 -0.052 0.000 0.970 48 N CA -0.322 52.681 53.050 -0.079 0.000 0.940 48 N CB 1.877 40.318 38.487 -0.077 0.000 1.128 48 N HN 0.506 nan 8.380 nan 0.000 0.503 49 T N 1.034 115.561 114.554 -0.045 0.000 2.791 49 T HA 0.593 4.943 4.350 0.000 0.000 0.288 49 T C 0.712 175.397 174.700 -0.025 0.000 0.999 49 T CA -0.300 61.783 62.100 -0.029 0.000 0.952 49 T CB 1.554 70.409 68.868 -0.022 0.000 0.938 49 T HN 0.712 nan 8.240 nan 0.000 0.444 50 A N 3.336 126.143 122.820 -0.022 0.000 5.584 50 A HA -0.194 4.126 4.320 0.000 0.000 0.303 50 A C 0.555 178.127 177.584 -0.021 0.000 1.923 50 A CA 0.640 52.666 52.037 -0.018 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 1.628 122.841 121.223 -0.016 0.000 2.934 51 L HA 0.274 4.614 4.340 0.000 0.000 0.233 51 L C 0.045 176.907 176.870 -0.014 0.000 1.358 51 L CA -0.026 54.805 54.840 -0.015 0.000 1.233 51 L CB -0.940 41.114 42.059 -0.009 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 -0.024 0.000 2.308 52 N HA 0.339 5.079 4.740 0.000 0.000 0.283 52 N C -1.543 173.933 175.510 -0.055 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.024 0.000 0.840 52 N CB 3.500 41.980 38.487 -0.012 0.000 1.633 52 N HN -0.171 nan 8.380 nan 0.000 0.476 53 V N 1.667 121.535 119.914 -0.076 0.000 2.407 53 V HA 0.282 4.402 4.120 0.000 0.000 0.291 53 V C -0.640 175.324 176.094 -0.216 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.182 0.000 0.842 53 V CB 1.494 33.162 31.823 -0.258 0.000 0.996 53 V HN 0.648 nan 8.190 nan 0.000 0.426 54 Q N 5.542 125.221 119.800 -0.202 0.000 2.314 54 Q HA 0.371 4.711 4.340 0.000 0.000 0.259 54 Q C -1.671 174.225 176.000 -0.175 0.000 0.951 54 Q CA -0.646 55.091 55.803 -0.109 0.000 0.909 54 Q CB 1.124 29.841 28.738 -0.034 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.420 123.756 120.300 0.060 0.000 2.627 55 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 55 Y C 1.772 177.704 175.900 0.053 0.000 1.099 55 Y CA 0.004 58.141 58.100 0.061 0.000 1.408 55 Y CB 0.600 39.109 38.460 0.081 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.153 113.481 114.554 0.134 0.000 2.607 56 T HA -0.248 4.102 4.350 0.000 0.000 0.267 56 T C 0.655 175.435 174.700 0.135 0.000 1.049 56 T CA 1.726 63.890 62.100 0.107 0.000 1.162 56 T CB -0.147 68.765 68.868 0.074 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.821 119.621 118.700 0.167 0.000 2.699 57 N HA 0.290 5.030 4.740 0.000 0.000 0.271 57 N C -2.134 173.505 175.510 0.214 0.000 1.216 57 N CA -0.332 52.844 53.050 0.210 0.000 0.844 57 N CB 1.541 40.173 38.487 0.242 0.000 1.462 57 N HN 0.280 nan 8.380 nan 0.000 0.555 58 T N 1.270 115.896 114.554 0.119 0.000 2.937 58 T HA 0.437 4.787 4.350 0.000 0.000 0.297 58 T C -0.705 173.895 174.700 -0.167 0.000 0.991 58 T CA -0.438 61.623 62.100 -0.066 0.000 0.990 58 T CB 1.012 69.845 68.868 -0.059 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.120 118.686 115.700 -0.224 0.000 2.508 59 S HA 0.678 5.148 4.470 0.000 0.000 0.284 59 S C -0.211 174.058 174.600 -0.551 0.000 1.192 59 S CA -0.684 57.324 58.200 -0.319 0.000 1.070 59 S CB 0.424 63.691 63.200 0.111 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.972 122.977 120.570 -0.942 0.000 2.533 60 I HA 0.435 4.605 4.170 0.000 0.000 0.290 60 I C -1.015 174.488 176.117 -1.024 0.000 1.056 60 I CA -0.572 60.120 61.300 -1.013 0.000 1.057 60 I CB 1.822 39.112 38.000 -1.184 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.742 126.029 120.570 -0.471 0.000 2.388 61 I HA 0.510 4.680 4.170 0.000 0.000 0.281 61 I C 0.107 176.160 176.117 -0.106 0.000 1.046 61 I CA -0.266 60.910 61.300 -0.207 0.000 1.187 61 I CB 1.140 39.107 38.000 -0.055 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.253 127.081 122.820 0.014 0.000 2.287 62 A HA 0.681 5.001 4.320 0.000 0.000 0.317 62 A C 0.950 178.625 177.584 0.152 0.000 1.220 62 A CA -0.073 52.039 52.037 0.124 0.000 0.835 62 A CB 0.799 19.956 19.000 0.262 0.000 1.180 62 A HN 1.053 nan 8.150 nan 0.000 0.500 63 G N 1.427 110.271 108.800 0.074 0.000 2.249 63 G HA2 0.147 4.107 3.960 0.000 0.000 0.273 63 G HA3 0.147 4.107 3.960 0.000 0.000 0.273 63 G C 1.518 176.433 174.900 0.024 0.000 1.036 63 G CA 1.076 46.192 45.100 0.027 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.702 107.114 108.800 0.027 0.000 2.155 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 64 G C 0.386 175.410 174.900 0.208 0.000 0.983 64 G CA 0.832 45.998 45.100 0.111 0.000 0.676 64 G HN 1.082 nan 8.290 nan 0.000 0.528 65 R N -0.392 120.222 120.500 0.189 0.000 2.265 65 R HA 0.440 4.780 4.340 0.000 0.000 0.328 65 R C -0.550 175.901 176.300 0.251 0.000 0.969 65 R CA -1.059 55.186 56.100 0.241 0.000 0.832 65 R CB 0.854 31.294 30.300 0.234 0.000 1.139 65 R HN 0.296 nan 8.270 nan 0.000 0.457 66 Y N 4.670 125.020 120.300 0.083 0.000 2.319 66 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 66 Y C -0.658 175.309 175.900 0.112 0.000 1.133 66 Y CA -0.518 57.562 58.100 -0.034 0.000 1.265 66 Y CB 0.528 38.932 38.460 -0.093 0.000 1.218 66 Y HN 0.544 nan 8.280 nan 0.000 0.508 67 F N 2.137 121.681 119.950 -0.677 0.000 2.641 67 F HA 0.592 5.119 4.527 0.000 0.000 0.308 67 F C -1.678 173.743 175.800 -0.631 0.000 1.105 67 F CA -1.237 56.460 58.000 -0.506 0.000 0.964 67 F CB 1.275 40.130 39.000 -0.242 0.000 1.294 67 F HN 0.376 nan 8.300 nan 0.000 0.442 68 E N 3.101 123.182 120.200 -0.198 0.000 2.183 68 E HA 0.538 4.888 4.350 0.000 0.000 0.271 68 E C -1.327 175.282 176.600 0.015 0.000 0.919 68 E CA -0.977 55.339 56.400 -0.141 0.000 0.781 68 E CB 2.783 32.460 29.700 -0.038 0.000 1.140 68 E HN 0.645 nan 8.360 nan 0.000 0.402 69 L N 4.374 125.599 121.223 0.004 0.000 2.272 69 L HA 0.368 4.708 4.340 0.000 0.000 0.284 69 L C -0.560 176.367 176.870 0.095 0.000 1.045 69 L CA -0.405 54.468 54.840 0.056 0.000 0.842 69 L CB 0.070 42.137 42.059 0.012 0.000 1.224 69 L HN 0.347 nan 8.230 nan 0.000 0.430 70 L N 4.364 125.642 121.223 0.090 0.000 2.297 70 L HA 0.364 4.704 4.340 0.000 0.000 0.277 70 L C 0.038 176.961 176.870 0.088 0.000 1.040 70 L CA -0.541 54.353 54.840 0.090 0.000 0.867 70 L CB 0.553 42.653 42.059 0.069 0.000 1.244 70 L HN 0.638 nan 8.230 nan 0.000 0.433 71 N N 0.930 119.692 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 0.000 0.000 0.248 71 N C -0.149 175.418 175.510 0.096 0.000 1.083 71 N CA 0.646 53.749 53.050 0.088 0.000 0.703 71 N CB -0.855 37.668 38.487 0.060 0.000 1.005 71 N HN 0.624 nan 8.380 nan 0.000 0.550 72 E N 0.673 120.957 120.200 0.139 0.000 2.105 72 E HA 0.243 4.593 4.350 0.000 0.000 0.285 72 E C -0.680 176.032 176.600 0.187 0.000 1.055 72 E CA -0.211 56.279 56.400 0.150 0.000 0.843 72 E CB 0.479 30.272 29.700 0.155 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.346 117.971 114.554 0.119 0.000 2.845 73 T HA 0.407 4.757 4.350 0.000 0.000 0.288 73 T C -0.731 174.033 174.700 0.107 0.000 0.980 73 T CA -0.698 61.456 62.100 0.090 0.000 1.071 73 T CB 1.385 70.280 68.868 0.044 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.612 122.593 119.914 0.111 0.000 2.444 74 V HA 0.727 4.848 4.120 0.000 0.000 0.294 74 V C 0.031 176.162 176.094 0.062 0.000 1.022 74 V CA -0.942 61.425 62.300 0.112 0.000 0.850 74 V CB 0.974 32.907 31.823 0.184 0.000 0.992 74 V HN 1.175 nan 8.190 nan 0.000 0.426 75 A N 7.210 130.059 122.820 0.049 0.000 2.498 75 A HA 0.644 4.964 4.320 0.000 0.000 0.239 75 A C -0.440 177.161 177.584 0.028 0.000 1.068 75 A CA 0.120 52.175 52.037 0.030 0.000 0.766 75 A CB 0.080 19.096 19.000 0.028 0.000 1.003 75 A HN 0.908 nan 8.150 nan 0.000 0.497 76 L N 0.959 122.191 121.223 0.014 0.000 2.303 76 L HA 0.543 4.883 4.340 0.000 0.000 0.266 76 L C 0.340 177.216 176.870 0.010 0.000 1.011 76 L CA -0.795 54.050 54.840 0.010 0.000 0.818 76 L CB 1.732 43.786 42.059 -0.008 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.307 120.714 120.400 0.012 0.000 2.183 77 K HA 0.448 4.768 4.320 0.000 0.000 0.274 77 K C -0.037 176.566 176.600 0.005 0.000 1.009 77 K CA -0.490 55.805 56.287 0.013 0.000 0.888 77 K CB 1.389 33.903 32.500 0.024 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.046 111.848 108.800 0.004 0.000 2.365 78 G HA2 0.023 3.983 3.960 0.000 0.000 0.249 78 G HA3 0.023 3.983 3.960 0.000 0.000 0.249 78 G C -0.313 174.587 174.900 0.001 0.000 1.288 78 G CA -0.062 45.038 45.100 0.000 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.140 120.538 120.400 -0.004 0.000 2.751 79 D HA -0.159 4.481 4.640 0.000 0.000 0.233 79 D C 0.327 176.628 176.300 0.001 0.000 1.149 79 D CA 1.572 55.570 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 0.534 5.004 4.470 0.000 0.000 0.289 80 S C 0.065 174.661 174.600 -0.008 0.000 1.115 80 S CA -0.752 57.454 58.200 0.010 0.000 0.889 80 S CB 3.062 66.277 63.200 0.025 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.419 123.336 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 0.000 0.000 0.258 81 V C -0.077 175.977 176.094 -0.067 0.000 1.074 81 V CA -0.622 61.638 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 4.063 122.693 118.700 -0.117 0.000 2.422 82 N HA 0.273 5.013 4.740 0.000 0.000 0.264 82 N C -0.955 174.442 175.510 -0.188 0.000 1.063 82 N CA -0.162 52.857 53.050 -0.052 0.000 0.959 82 N CB 1.291 39.760 38.487 -0.029 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.691 122.966 120.300 -0.042 0.000 2.504 83 Y HA 0.267 4.817 4.550 0.000 0.000 0.339 83 Y C 0.537 176.306 175.900 -0.218 0.000 0.974 83 Y CA -0.866 57.153 58.100 -0.136 0.000 1.232 83 Y CB 0.539 38.978 38.460 -0.034 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.059 124.449 120.570 -0.300 0.000 2.452 84 I HA 0.103 4.273 4.170 0.000 0.000 0.287 84 I C -0.013 175.746 176.117 -0.597 0.000 1.079 84 I CA -0.280 60.789 61.300 -0.384 0.000 1.387 84 I CB -0.478 37.219 38.000 -0.506 0.000 1.404 84 I HN 0.573 nan 8.210 nan 0.000 0.522 85 H N 3.621 122.655 119.070 -0.061 0.000 2.529 85 H HA 0.688 5.244 4.556 0.000 0.000 0.348 85 H C -0.080 175.421 175.328 0.288 0.000 1.152 85 H CA -0.635 55.478 56.048 0.110 0.000 1.202 85 H CB 1.838 31.651 29.762 0.084 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.964 126.072 122.820 0.480 0.000 2.253 86 A HA 0.322 4.642 4.320 0.000 0.000 0.316 86 A C -0.610 177.075 177.584 0.169 0.000 1.327 86 A CA -0.890 51.335 52.037 0.314 0.000 0.917 86 A CB -0.064 19.150 19.000 0.356 0.000 1.162 86 A HN 0.727 nan 8.150 nan 0.000 0.535 87 N N 2.775 121.509 118.700 0.057 0.000 2.444 87 N HA 0.430 5.170 4.740 0.000 0.000 0.262 87 N C -1.065 174.410 175.510 -0.058 0.000 0.974 87 N CA -0.028 53.032 53.050 0.017 0.000 0.933 87 N CB 1.685 40.181 38.487 0.015 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.046 121.597 120.570 -0.031 0.000 2.355 88 I HA 0.189 4.359 4.170 0.000 0.000 0.288 88 I C -0.314 175.789 176.117 -0.023 0.000 0.999 88 I CA -0.573 60.697 61.300 -0.049 0.000 1.163 88 I CB 1.327 39.319 38.000 -0.014 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.336 126.715 120.400 -0.034 0.000 2.440 89 D HA 0.341 4.981 4.640 0.000 0.000 0.252 89 D C 0.615 176.904 176.300 -0.019 0.000 1.180 89 D CA -0.406 53.581 54.000 -0.022 0.000 0.894 89 D CB 1.385 42.171 40.800 -0.024 0.000 1.111 89 D HN 0.399 nan 8.370 nan 0.000 0.544 90 L N 2.034 123.252 121.223 -0.008 0.000 2.191 90 L HA -0.094 4.246 4.340 0.000 0.000 0.212 90 L C 2.415 179.283 176.870 -0.003 0.000 1.103 90 L CA 1.543 56.383 54.840 -0.001 0.000 0.769 90 L CB -0.596 41.468 42.059 0.008 0.000 0.908 90 L HN 0.509 nan 8.230 nan 0.000 0.438 91 T N -3.810 110.740 114.554 -0.006 0.000 2.867 91 T HA -0.154 4.196 4.350 0.000 0.000 0.268 91 T C 1.280 175.976 174.700 -0.006 0.000 1.057 91 T CA 0.538 62.635 62.100 -0.005 0.000 1.136 91 T CB -0.195 68.669 68.868 -0.007 0.000 0.874 91 T HN 0.142 nan 8.240 nan 0.000 0.466 92 Q N 1.767 121.560 119.800 -0.011 0.000 2.837 92 Q HA 0.188 4.528 4.340 0.000 0.000 0.235 92 Q C 1.226 177.219 176.000 -0.012 0.000 1.348 92 Q CA 0.085 55.880 55.803 -0.013 0.000 0.990 92 Q CB 0.285 29.012 28.738 -0.019 0.000 1.570 92 Q HN 0.433 nan 8.270 nan 0.000 0.575 93 T N 0.391 114.942 114.554 -0.005 0.000 2.803 93 T HA -0.168 4.182 4.350 0.000 0.000 0.269 93 T C 1.545 176.244 174.700 -0.001 0.000 1.052 93 T CA 1.556 63.655 62.100 -0.001 0.000 1.136 93 T CB 0.386 69.256 68.868 0.004 0.000 0.864 93 T HN 0.590 nan 8.240 nan 0.000 0.467 94 A N 1.297 124.115 122.820 -0.003 0.000 1.872 94 A HA 0.085 4.405 4.320 0.000 0.000 0.214 94 A C 1.218 178.797 177.584 -0.008 0.000 1.187 94 A CA 0.872 52.908 52.037 -0.003 0.000 0.614 94 A CB 0.015 19.013 19.000 -0.002 0.000 0.826 94 A HN 0.551 nan 8.150 nan 0.000 0.442 95 N N -0.661 118.028 118.700 -0.018 0.000 2.690 95 N HA 0.255 4.995 4.740 0.000 0.000 0.255 95 N C -2.574 172.906 175.510 -0.050 0.000 1.195 95 N CA -0.874 52.157 53.050 -0.032 0.000 0.790 95 N CB 1.731 40.201 38.487 -0.029 0.000 1.216 95 N HN 0.075 nan 8.380 nan 0.000 0.528 96 P HA -0.015 nan 4.420 nan 0.000 0.218 96 P C 0.490 177.713 177.300 -0.129 0.000 1.152 96 P CA 0.716 63.772 63.100 -0.073 0.000 0.826 96 P CB 0.572 32.240 31.700 -0.053 0.000 0.790 97 V N 0.931 120.719 119.914 -0.211 0.000 2.465 97 V HA 0.382 4.502 4.120 0.000 0.000 0.279 97 V C 0.348 176.301 176.094 -0.235 0.000 1.045 97 V CA -0.226 61.859 62.300 -0.358 0.000 0.938 97 V CB 0.951 32.288 31.823 -0.810 0.000 0.986 97 V HN 0.149 nan 8.190 nan 0.000 0.467 98 S N 5.390 120.985 115.700 -0.175 0.000 2.549 98 S HA 0.810 5.280 4.470 0.000 0.000 0.280 98 S C -1.108 173.478 174.600 -0.023 0.000 1.109 98 S CA -0.886 57.268 58.200 -0.076 0.000 0.905 98 S CB 1.642 64.818 63.200 -0.039 0.000 1.081 98 S HN 0.427 nan 8.310 nan 0.000 0.477 99 L N 2.300 123.545 121.223 0.037 0.000 2.334 99 L HA 0.824 5.164 4.340 0.000 0.000 0.272 99 L C -0.152 176.790 176.870 0.119 0.000 1.020 99 L CA -0.576 54.337 54.840 0.121 0.000 0.812 99 L CB 2.073 44.235 42.059 0.172 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.801 116.592 115.700 0.153 0.000 2.566 100 S HA 0.736 5.206 4.470 0.000 0.000 0.273 100 S C -0.849 173.844 174.600 0.156 0.000 1.157 100 S CA -0.824 57.453 58.200 0.129 0.000 0.938 100 S CB 1.790 65.048 63.200 0.096 0.000 1.087 100 S HN 0.719 nan 8.310 nan 0.000 0.474 101 A N 2.688 125.580 122.820 0.119 0.000 2.269 101 A HA 0.706 5.026 4.320 0.000 0.000 0.302 101 A C 0.085 177.749 177.584 0.133 0.000 1.266 101 A CA -0.446 51.657 52.037 0.110 0.000 0.894 101 A CB 0.133 19.174 19.000 0.069 0.000 1.147 101 A HN 0.858 nan 8.150 nan 0.000 0.537 102 E N 0.697 121.022 120.200 0.208 0.000 2.299 102 E HA 0.395 4.745 4.350 0.000 0.000 0.260 102 E C 0.992 177.722 176.600 0.216 0.000 0.944 102 E CA -0.081 56.429 56.400 0.185 0.000 0.815 102 E CB 1.455 31.250 29.700 0.157 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.495 113.138 114.554 0.132 0.000 2.777 103 T HA 0.058 4.408 4.350 0.000 0.000 0.266 103 T C 0.755 175.523 174.700 0.113 0.000 1.040 103 T CA 0.712 62.886 62.100 0.123 0.000 1.141 103 T CB 0.063 68.960 68.868 0.049 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.749 123.525 122.820 -0.074 0.000 2.532 104 A HA 0.638 4.958 4.320 0.000 0.000 0.290 104 A C -0.691 176.571 177.584 -0.537 0.000 1.143 104 A CA -0.879 50.854 52.037 -0.506 0.000 0.728 104 A CB 0.880 19.705 19.000 -0.292 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.747 119.957 118.700 -0.815 0.000 2.434 105 N HA 0.013 4.753 4.740 0.000 0.000 0.273 105 N C -0.674 174.838 175.510 0.003 0.000 1.210 105 N CA 0.072 52.992 53.050 -0.217 0.000 0.992 105 N CB -0.257 38.118 38.487 -0.186 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.432 120.190 118.700 0.096 0.000 2.575 106 N HA 0.018 4.758 4.740 0.000 0.000 0.275 106 N C -0.590 174.895 175.510 -0.041 0.000 1.202 106 N CA -0.018 52.971 53.050 -0.102 0.000 0.945 106 N CB 0.213 38.533 38.487 -0.279 0.000 1.247 106 N HN 0.232 nan 8.380 nan 0.000 0.510 107 S N 1.530 117.304 115.700 0.124 0.000 2.488 107 S HA 0.017 4.487 4.470 0.000 0.000 0.278 107 S C 1.442 176.081 174.600 0.064 0.000 1.259 107 S CA -0.526 57.755 58.200 0.135 0.000 1.061 107 S CB 0.544 63.838 63.200 0.156 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.709 121.440 118.700 0.052 0.000 2.387 108 N HA 0.146 4.886 4.740 0.000 0.000 0.176 108 N C 1.058 176.591 175.510 0.039 0.000 1.022 108 N CA 0.637 53.703 53.050 0.025 0.000 0.883 108 N CB -0.603 37.883 38.487 -0.001 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.198 108.646 108.800 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 0.192 45.356 45.100 0.107 0.000 0.815 109 G HN 0.353 nan 8.290 nan 0.000 0.497 110 V N 0.968 120.842 119.914 -0.068 0.000 2.529 110 V HA 0.151 4.271 4.120 0.000 0.000 0.292 110 V C 0.917 176.718 176.094 -0.490 0.000 1.028 110 V CA -0.018 62.170 62.300 -0.186 0.000 1.074 110 V CB 1.495 33.258 31.823 -0.100 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.049 125.070 120.400 -0.632 0.000 2.455 111 D HA 0.081 4.721 4.640 0.000 0.000 0.234 111 D C 1.226 177.256 176.300 -0.449 0.000 1.224 111 D CA -0.126 53.279 54.000 -0.992 0.000 0.999 111 D CB 0.490 40.956 40.800 -0.557 0.000 1.072 111 D HN 0.612 nan 8.370 nan 0.000 0.514 112 I N 0.373 120.756 120.570 -0.312 0.000 2.439 112 I HA -0.127 4.043 4.170 0.000 0.000 0.251 112 I C 1.550 177.676 176.117 0.015 0.000 1.139 112 I CA 0.396 61.660 61.300 -0.060 0.000 1.438 112 I CB -0.158 37.858 38.000 0.027 0.000 1.085 112 I HN 0.018 nan 8.210 nan 0.000 0.427 113 N N 1.810 120.567 118.700 0.095 0.000 2.216 113 N HA -0.096 4.644 4.740 0.000 0.000 0.183 113 N C 1.425 176.966 175.510 0.051 0.000 1.017 113 N CA 1.318 54.432 53.050 0.107 0.000 0.861 113 N CB -0.365 38.233 38.487 0.186 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.102 118.616 118.700 0.030 0.000 2.436 114 N HA 0.042 4.782 4.740 0.000 0.000 0.178 114 N C 1.158 176.663 175.510 -0.009 0.000 1.026 114 N CA 0.494 53.553 53.050 0.015 0.000 0.880 114 N CB 0.552 39.053 38.487 0.023 0.000 1.061 114 N HN 0.107 nan 8.380 nan 0.000 0.434 115 G N -0.096 108.679 108.800 -0.042 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 -0.482 174.391 174.900 -0.043 0.000 1.339 115 G CA -0.191 44.883 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.898 113.778 115.700 -0.041 0.000 2.719 116 S HA 0.864 5.334 4.470 0.000 0.000 0.285 116 S C 0.419 174.991 174.600 -0.046 0.000 1.137 116 S CA 0.445 58.625 58.200 -0.034 0.000 1.012 116 S CB 1.176 64.362 63.200 -0.023 0.000 1.134 116 S HN 2.075 nan 8.310 nan 0.000 0.544 117 G N -0.793 107.986 108.800 -0.036 0.000 2.462 117 G HA2 0.024 3.984 3.960 0.000 0.000 0.685 117 G HA3 0.024 3.984 3.960 0.000 0.000 0.685 117 G C -1.583 173.298 174.900 -0.031 0.000 1.295 117 G CA -0.741 44.337 45.100 -0.037 0.000 0.941 117 G HN 0.831 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.551 119.914 -0.027 0.000 2.370 118 V HA 0.603 4.723 4.120 0.000 0.000 0.283 118 V C 0.360 176.448 176.094 -0.009 0.000 1.023 118 V CA -0.636 61.654 62.300 -0.018 0.000 0.857 118 V CB 1.285 33.096 31.823 -0.019 0.000 0.985 118 V HN 0.997 nan 8.190 nan 0.000 0.443 119 L N 6.435 127.666 121.223 0.012 0.000 2.290 119 L HA 0.489 4.829 4.340 0.000 0.000 0.284 119 L C -0.070 176.841 176.870 0.069 0.000 1.078 119 L CA 0.344 55.212 54.840 0.048 0.000 0.815 119 L CB 0.496 42.614 42.059 0.098 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.482 124.929 120.400 0.078 0.000 2.292 120 K HA 0.731 5.051 4.320 0.000 0.000 0.257 120 K C -1.691 175.029 176.600 0.200 0.000 0.940 120 K CA -0.788 55.565 56.287 0.110 0.000 0.811 120 K CB 2.555 35.057 32.500 0.004 0.000 1.120 120 K HN 0.436 nan 8.250 nan 0.000 0.428 121 V N 3.486 123.586 119.914 0.309 0.000 2.697 121 V HA 0.154 4.274 4.120 0.000 0.000 0.300 121 V C -1.093 175.178 176.094 0.294 0.000 1.115 121 V CA -0.830 61.648 62.300 0.298 0.000 0.912 121 V CB 1.390 33.344 31.823 0.218 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 0.111 0.000 2.593 122 C HA 0.558 5.018 4.460 0.000 0.000 0.409 122 C C 1.223 176.212 174.990 -0.002 0.000 1.304 122 C CA 0.415 59.283 59.018 -0.250 0.000 2.007 122 C CB -0.344 27.166 27.740 -0.383 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.361 121.248 119.950 -0.106 0.000 2.784 123 F HA 0.505 5.032 4.527 0.000 0.000 0.316 123 F C 0.087 175.849 175.800 -0.063 0.000 1.026 123 F CA -0.297 57.659 58.000 -0.073 0.000 1.188 123 F CB -0.078 38.869 39.000 -0.088 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.849 120.907 120.400 -0.570 0.000 2.819 124 D HA 0.520 5.160 4.640 0.000 0.000 0.232 124 D C -1.217 174.876 176.300 -0.345 0.000 1.160 124 D CA -0.313 53.490 54.000 -0.329 0.000 0.858 124 D CB 2.769 43.434 40.800 -0.225 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.315 122.728 120.570 -0.262 0.000 2.390 125 I HA 0.288 4.458 4.170 0.000 0.000 0.283 125 I C -0.463 175.493 176.117 -0.267 0.000 1.016 125 I CA -0.839 60.237 61.300 -0.373 0.000 1.151 125 I CB 1.784 39.533 38.000 -0.417 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.174 124.938 119.914 -0.250 0.000 2.333 126 V HA 0.296 4.416 4.120 0.000 0.000 0.274 126 V C 0.293 176.295 176.094 -0.153 0.000 1.028 126 V CA -0.374 61.829 62.300 -0.162 0.000 0.851 126 V CB 1.313 33.065 31.823 -0.117 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.175 118.655 114.554 -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 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.973 69.791 68.868 -0.084 0.000 0.912 127 T HN 0.865 nan 8.240 nan 0.000 0.483 128 T N -0.092 114.432 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 0.000 0.000 0.288 128 T C 0.355 175.040 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.697 70.546 68.868 -0.032 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.347 115.340 115.700 -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 -0.293 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.528 63.719 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.145 108.940 108.800 -0.009 0.000 2.430 130 G HA2 0.042 4.002 3.960 0.000 0.000 0.216 130 G HA3 0.042 4.002 3.960 0.000 0.000 0.216 130 G C 1.321 176.217 174.900 -0.007 0.000 1.146 130 G CA 1.278 46.374 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.319 112.229 114.554 -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 1.108 63.202 62.100 -0.010 0.000 1.158 131 T CB 0.210 69.072 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 -1.407 173.476 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.637 45.100 -0.023 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.191 121.084 119.914 -0.035 0.000 2.509 133 V HA 0.386 4.506 4.120 0.000 0.000 0.284 133 V C 1.434 177.505 176.094 -0.039 0.000 1.047 133 V CA 0.472 62.747 62.300 -0.043 0.000 0.952 133 V CB 1.070 32.859 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.146 114.677 114.554 -0.040 0.000 2.988 134 T HA 0.158 4.508 4.350 0.000 0.000 0.240 134 T C 0.662 175.339 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.035 0.000 1.155 134 T CB 0.235 69.085 68.868 -0.030 0.000 0.872 134 T HN 0.793 nan 8.240 nan 0.000 0.440 135 S N 0.079 115.750 115.700 -0.048 0.000 2.556 135 S HA 0.646 5.116 4.470 0.000 0.000 0.271 135 S C -1.308 173.253 174.600 -0.066 0.000 1.135 135 S CA -0.820 57.350 58.200 -0.050 0.000 0.858 135 S CB 2.092 65.265 63.200 -0.045 0.000 1.114 135 S HN 0.268 nan 8.310 nan 0.000 0.468 136 T N 1.873 116.390 114.554 -0.061 0.000 2.879 136 T HA 0.578 4.928 4.350 0.000 0.000 0.290 136 T C -1.107 173.558 174.700 -0.058 0.000 0.993 136 T CA -0.706 61.352 62.100 -0.069 0.000 0.975 136 T CB 1.391 70.224 68.868 -0.059 0.000 0.981 136 T HN 0.720 nan 8.240 nan 0.000 0.439 137 K N 4.124 124.479 120.400 -0.075 0.000 2.502 137 K HA 0.512 4.832 4.320 0.000 0.000 0.254 137 K C -2.934 173.630 176.600 -0.059 0.000 0.947 137 K CA -2.222 54.029 56.287 -0.061 0.000 0.834 137 K CB 1.539 33.999 32.500 -0.067 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.173 nan 4.420 nan 0.000 0.281 138 P C -0.154 177.141 177.300 -0.007 0.000 1.249 138 P CA -0.644 62.452 63.100 -0.006 0.000 0.810 138 P CB 0.613 32.327 31.700 0.023 0.000 1.008 139 I N 1.671 122.244 120.570 0.006 0.000 2.692 139 I HA 0.015 4.185 4.170 0.000 0.000 0.284 139 I C 1.042 177.172 176.117 0.021 0.000 1.159 139 I CA -0.181 61.130 61.300 0.018 0.000 1.423 139 I CB 0.722 38.742 38.000 0.033 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.234 127.158 119.914 0.017 0.000 2.763 140 V HA -0.046 4.074 4.120 0.000 0.000 0.306 140 V C 0.463 176.563 176.094 0.009 0.000 1.059 140 V CA -0.004 62.302 62.300 0.010 0.000 1.138 140 V CB 0.779 32.608 31.823 0.010 0.000 0.940 140 V HN 0.727 nan 8.190 nan 0.000 0.489 141 Q N 4.160 123.958 119.800 -0.003 0.000 2.509 141 Q HA 0.283 4.623 4.340 0.000 0.000 0.230 141 Q C -0.278 175.717 176.000 -0.009 0.000 1.089 141 Q CA -0.277 55.520 55.803 -0.010 0.000 0.901 141 Q CB 0.884 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 1.528 116.081 114.554 -0.002 0.000 2.817 142 T HA 0.101 4.452 4.350 0.000 0.000 0.295 142 T C 0.287 174.983 174.700 -0.007 0.000 0.958 142 T CA 0.123 62.223 62.100 -0.001 0.000 1.157 142 T CB 0.409 69.282 68.868 0.007 0.000 0.898 142 T HN 0.263 nan 8.240 nan 0.000 0.536 143 S N 3.382 119.077 115.700 -0.008 0.000 2.475 143 S HA 0.245 4.715 4.470 0.000 0.000 0.249 143 S C 0.398 174.994 174.600 -0.006 0.000 1.298 143 S CA -0.821 57.373 58.200 -0.010 0.000 1.125 143 S CB 0.400 63.593 63.200 -0.012 0.000 1.054 143 S HN 0.698 nan 8.310 nan 0.000 0.484 144 T N 4.482 119.033 114.554 -0.006 0.000 2.752 144 T HA 0.402 4.752 4.350 0.000 0.000 0.295 144 T C -0.024 174.674 174.700 -0.003 0.000 0.923 144 T CA 0.029 62.127 62.100 -0.002 0.000 1.112 144 T CB -0.122 68.746 68.868 0.001 0.000 0.884 144 T HN 0.339 nan 8.240 nan 0.000 0.525 145 L N 2.335 123.557 121.223 -0.002 0.000 2.333 145 L HA 0.492 4.832 4.340 0.000 0.000 0.263 145 L C 1.052 177.922 176.870 -0.000 0.000 1.014 145 L CA -0.868 53.971 54.840 -0.002 0.000 0.820 145 L CB 2.033 44.090 42.059 -0.004 0.000 1.352 145 L HN 0.411 nan 8.230 nan 0.000 0.421 146 D N -0.544 119.856 120.400 0.000 0.000 2.527 146 D HA 0.054 4.694 4.640 0.000 0.000 0.249 146 D C 0.086 176.385 176.300 -0.001 0.000 1.029 146 D CA 0.805 54.805 54.000 0.001 0.000 0.951 146 D CB 0.847 41.649 40.800 0.002 0.000 1.093 146 D HN 0.297 nan 8.370 nan 0.000 0.464 147 S N -0.542 115.156 115.700 -0.002 0.000 2.547 147 S HA 0.626 5.096 4.470 0.000 0.000 0.281 147 S C -1.046 173.551 174.600 -0.005 0.000 1.118 147 S CA -0.694 57.503 58.200 -0.004 0.000 0.947 147 S CB 0.750 63.948 63.200 -0.004 0.000 1.053 147 S HN 0.100 nan 8.310 nan 0.000 0.482 148 I N 3.165 123.731 120.570 -0.007 0.000 2.433 148 I HA 0.379 4.549 4.170 0.000 0.000 0.292 148 I C -0.336 175.775 176.117 -0.010 0.000 1.001 148 I CA -0.473 60.822 61.300 -0.008 0.000 1.119 148 I CB 2.285 40.280 38.000 -0.009 0.000 1.289 148 I HN 0.505 nan 8.210 nan 0.000 0.438 149 S N 5.292 120.986 115.700 -0.009 0.000 2.328 149 S HA 0.361 4.831 4.470 0.000 0.000 0.204 149 S C -0.424 174.169 174.600 -0.010 0.000 1.475 149 S CA -0.395 57.799 58.200 -0.010 0.000 1.148 149 S CB 0.986 64.180 63.200 -0.009 0.000 1.077 149 S HN 0.365 nan 8.310 nan 0.000 0.479 150 V N 2.901 122.808 119.914 -0.012 0.000 2.881 150 V HA 0.467 4.587 4.120 0.000 0.000 0.316 150 V C 0.143 176.229 176.094 -0.012 0.000 1.070 150 V CA -0.651 61.642 62.300 -0.011 0.000 0.976 150 V CB 1.931 33.747 31.823 -0.011 0.000 1.038 150 V HN 0.670 nan 8.190 nan 0.000 0.446 151 N N 2.014 120.707 118.700 -0.012 0.000 2.322 151 N HA 0.140 4.880 4.740 0.000 0.000 0.186 151 N C -0.499 175.004 175.510 -0.012 0.000 1.037 151 N CA 0.642 53.685 53.050 -0.012 0.000 0.869 151 N CB 0.355 38.835 38.487 -0.011 0.000 1.036 151 N HN 0.720 nan 8.380 nan 0.000 0.439 152 D N -0.509 119.885 120.400 -0.011 0.000 2.490 152 D HA 0.506 5.146 4.640 0.000 0.000 0.232 152 D C -0.825 175.469 176.300 -0.010 0.000 1.053 152 D CA -0.371 53.623 54.000 -0.010 0.000 0.914 152 D CB 2.740 43.534 40.800 -0.009 0.000 1.431 152 D HN -0.098 nan 8.370 nan 0.000 0.483 153 M N 0.508 120.102 119.600 -0.009 0.000 2.421 153 M HA 0.468 4.948 4.480 0.000 0.000 0.287 153 M C -1.844 174.452 176.300 -0.007 0.000 1.183 153 M CA -0.241 55.054 55.300 -0.009 0.000 0.916 153 M CB 2.368 34.963 32.600 -0.009 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.276 117.826 114.554 -0.007 0.000 2.890 154 T HA 0.577 4.927 4.350 0.000 0.000 0.295 154 T C -1.116 173.581 174.700 -0.006 0.000 0.993 154 T CA -0.511 61.586 62.100 -0.006 0.000 0.979 154 T CB 1.431 70.295 68.868 -0.005 0.000 0.967 154 T HN 0.427 nan 8.240 nan 0.000 0.441 155 V N 3.287 123.198 119.914 -0.005 0.000 2.435 155 V HA 0.388 4.508 4.120 0.000 0.000 0.290 155 V C 1.206 177.297 176.094 -0.004 0.000 1.030 155 V CA -0.499 61.798 62.300 -0.005 0.000 0.881 155 V CB 1.721 33.542 31.823 -0.004 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.295 117.992 115.700 -0.005 0.000 2.503 156 S HA 0.213 4.683 4.470 0.000 0.000 0.215 156 S C 1.060 175.658 174.600 -0.003 0.000 1.003 156 S CA 0.404 58.602 58.200 -0.004 0.000 0.910 156 S CB 0.542 63.739 63.200 -0.006 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.806 109.604 108.800 -0.003 0.000 2.694 157 G HA2 0.654 4.614 3.960 0.000 0.000 0.212 157 G HA3 0.654 4.614 3.960 0.000 0.000 0.212 157 G C -0.514 174.386 174.900 -0.000 0.000 2.030 157 G CA -0.176 44.923 45.100 -0.002 0.000 0.731 157 G HN 0.427 nan 8.290 nan 0.000 0.795 158 S N -1.023 114.677 115.700 0.000 0.000 2.570 158 S HA 0.559 5.029 4.470 0.000 0.000 0.270 158 S C -1.341 173.259 174.600 0.000 0.000 1.149 158 S CA -0.417 57.783 58.200 0.001 0.000 0.837 158 S CB 1.800 65.002 63.200 0.003 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.850 122.420 120.570 0.000 0.000 2.362 159 I HA 0.338 4.508 4.170 0.000 0.000 0.289 159 I C -0.741 175.376 176.117 0.000 0.000 0.994 159 I CA -0.538 60.761 61.300 -0.001 0.000 1.158 159 I CB 1.457 39.455 38.000 -0.003 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.451 160 D N 6.581 126.982 120.400 0.001 0.000 2.313 160 D HA 0.387 5.027 4.640 0.000 0.000 0.239 160 D C -0.533 175.767 176.300 -0.000 0.000 1.142 160 D CA -0.211 53.790 54.000 0.002 0.000 0.847 160 D CB 1.057 41.860 40.800 0.004 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.019 121.932 119.914 -0.001 0.000 2.769 161 V HA 0.731 4.851 4.120 0.000 0.000 0.312 161 V C -2.420 173.670 176.094 -0.006 0.000 1.058 161 V CA -2.320 59.976 62.300 -0.006 0.000 0.952 161 V CB 1.305 33.122 31.823 -0.009 0.000 1.019 161 V HN 0.407 nan 8.190 nan 0.000 0.445 162 P HA 0.287 nan 4.420 nan 0.000 0.265 162 P C -0.623 176.669 177.300 -0.013 0.000 1.222 162 P CA 0.101 63.195 63.100 -0.009 0.000 0.767 162 P CB 0.634 32.325 31.700 -0.015 0.000 0.801 163 V N 5.099 125.016 119.914 0.004 0.000 2.394 163 V HA 0.323 4.443 4.120 0.000 0.000 0.282 163 V C 0.118 176.236 176.094 0.040 0.000 1.031 163 V CA -0.331 61.978 62.300 0.016 0.000 0.881 163 V CB 1.308 33.146 31.823 0.026 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.420 122.256 119.800 0.061 0.000 2.340 164 Q HA 0.660 5.000 4.340 0.000 0.000 0.268 164 Q C -0.240 175.970 176.000 0.350 0.000 1.031 164 Q CA -0.395 55.504 55.803 0.161 0.000 0.804 164 Q CB 2.319 31.103 28.738 0.077 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.302 114.435 114.554 0.306 0.000 2.856 165 T HA 0.831 5.181 4.350 0.000 0.000 0.283 165 T C -1.031 173.689 174.700 0.034 0.000 1.008 165 T CA -0.848 61.375 62.100 0.205 0.000 0.997 165 T CB 1.195 70.125 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.545 122.637 121.223 -0.217 0.000 2.482 166 L HA 0.668 5.008 4.340 0.000 0.000 0.263 166 L C -0.959 175.770 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.396 0.000 0.836 166 L CB 2.641 44.058 42.059 -1.070 0.000 1.324 166 L HN 0.918 nan 8.230 nan 0.000 0.406 167 T N 3.917 118.390 114.554 -0.135 0.000 2.842 167 T HA 0.543 4.893 4.350 0.000 0.000 0.308 167 T C -0.712 173.960 174.700 -0.045 0.000 1.041 167 T CA -0.339 61.726 62.100 -0.058 0.000 0.964 167 T CB 1.055 69.909 68.868 -0.023 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.904 123.799 119.914 -0.032 0.000 2.370 168 V HA 0.281 4.401 4.120 0.000 0.000 0.279 168 V C 0.301 176.421 176.094 0.042 0.000 1.029 168 V CA -0.791 61.510 62.300 0.002 0.000 0.870 168 V CB 1.413 33.234 31.823 -0.003 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 0.275 4.625 4.350 0.000 0.000 0.263 169 E C 1.226 177.873 176.600 0.079 0.000 1.137 169 E CA -0.006 56.432 56.400 0.063 0.000 1.007 169 E CB 1.080 30.810 29.700 0.049 0.000 1.117 169 E HN 0.773 nan 8.360 nan 0.000 0.438 170 A N 2.469 125.342 122.820 0.088 0.000 1.958 170 A HA -0.021 4.299 4.320 0.000 0.000 0.221 170 A C 1.222 178.860 177.584 0.091 0.000 1.178 170 A CA 1.594 53.688 52.037 0.096 0.000 0.642 170 A CB -0.397 18.670 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.182 105.659 108.800 0.069 0.000 2.479 171 G HA2 0.222 4.182 3.960 0.000 0.000 0.686 171 G HA3 0.222 4.182 3.960 0.000 0.000 0.686 171 G C -0.046 174.854 174.900 -0.000 0.000 1.295 171 G CA 0.157 45.283 45.100 0.043 0.000 0.922 171 G HN 1.018 nan 8.290 nan 0.000 0.582 172 N N -1.492 117.188 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 0.000 0.000 0.242 172 N C 1.619 177.071 175.510 -0.097 0.000 0.983 172 N CA 3.380 56.372 53.050 -0.096 0.000 0.934 172 N CB -0.970 37.411 38.487 -0.177 0.000 1.115 172 N HN 2.577 nan 8.380 nan 0.000 0.593 173 G N -1.763 107.011 108.800 -0.043 0.000 2.145 173 G HA2 -0.082 3.878 3.960 0.000 0.000 0.145 173 G HA3 -0.082 3.878 3.960 0.000 0.000 0.145 173 G C -0.578 174.333 174.900 0.018 0.000 1.017 173 G CA -0.112 44.977 45.100 -0.020 0.000 0.682 173 G HN 0.379 nan 8.290 nan 0.000 0.504 174 L N 0.760 122.008 121.223 0.043 0.000 2.317 174 L HA 0.861 5.201 4.340 0.000 0.000 0.281 174 L C -0.121 176.831 176.870 0.136 0.000 1.024 174 L CA -0.761 54.145 54.840 0.111 0.000 0.810 174 L CB 1.865 44.008 42.059 0.140 0.000 1.240 174 L HN 0.261 nan 8.230 nan 0.000 0.427 175 Q N 4.352 124.266 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 175 Q C -1.999 174.124 176.000 0.205 0.000 1.043 175 Q CA -0.656 55.262 55.803 0.192 0.000 0.794 175 Q CB 1.697 30.569 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.167 124.463 121.223 0.120 0.000 2.343 176 L HA 0.403 4.743 4.340 0.000 0.000 0.278 176 L C -0.497 176.400 176.870 0.045 0.000 0.996 176 L CA -0.693 54.160 54.840 0.023 0.000 0.831 176 L CB 1.960 43.996 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.414 124.264 119.800 0.083 0.000 2.465 177 Q HA 0.414 4.754 4.340 0.000 0.000 0.237 177 Q C -1.205 174.816 176.000 0.036 0.000 1.051 177 Q CA -0.669 55.201 55.803 0.112 0.000 0.874 177 Q CB 1.214 30.143 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.359 123.580 121.223 -0.003 0.000 2.312 178 L HA 0.435 4.775 4.340 0.000 0.000 0.281 178 L C 0.317 177.282 176.870 0.158 0.000 1.070 178 L CA 0.077 54.956 54.840 0.066 0.000 0.805 178 L CB 1.655 43.740 42.059 0.042 0.000 1.174 178 L HN 0.350 nan 8.230 nan 0.000 0.434 179 T N 2.518 117.182 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 0.000 0.000 0.364 179 T C -0.312 174.455 174.700 0.113 0.000 1.161 179 T CA -0.682 61.515 62.100 0.161 0.000 1.155 179 T CB 0.439 69.357 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.260 123.744 120.400 0.139 0.000 2.258 180 K HA 0.341 4.661 4.320 0.000 0.000 0.284 180 K C -0.487 176.069 176.600 -0.074 0.000 1.051 180 K CA -0.428 55.802 56.287 -0.094 0.000 0.923 180 K CB 0.486 32.709 32.500 -0.462 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.356 123.711 120.400 -0.075 0.000 2.397 181 K HA 0.123 4.443 4.320 0.000 0.000 0.253 181 K C -0.359 176.211 176.600 -0.050 0.000 0.932 181 K CA -0.763 55.497 56.287 -0.045 0.000 0.795 181 K CB 1.421 33.908 32.500 -0.021 0.000 1.159 181 K HN 0.818 nan 8.250 nan 0.000 0.424 182 N N 2.504 121.177 118.700 -0.045 0.000 2.753 182 N HA -0.247 4.493 4.740 0.000 0.000 0.251 182 N C -0.770 174.704 175.510 -0.060 0.000 1.097 182 N CA 1.206 54.230 53.050 -0.043 0.000 0.786 182 N CB -1.047 37.422 38.487 -0.030 0.000 1.137 182 N HN 0.966 nan 8.380 nan 0.000 0.566 183 N N -1.920 116.725 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 0.000 0.000 0.250 183 N C -0.040 175.409 175.510 -0.100 0.000 1.115 183 N CA 1.452 54.429 53.050 -0.122 0.000 0.724 183 N CB -0.981 37.449 38.487 -0.095 0.000 1.090 183 N HN 0.777 nan 8.380 nan 0.000 0.558 184 D N -0.459 119.893 120.400 -0.080 0.000 3.093 184 D HA 0.170 4.810 4.640 0.000 0.000 0.206 184 D C -0.054 176.246 176.300 0.001 0.000 1.512 184 D CA -0.219 53.765 54.000 -0.026 0.000 1.420 184 D CB 0.082 40.870 40.800 -0.019 0.000 1.166 184 D HN 0.074 nan 8.370 nan 0.000 0.285 185 L N 2.404 123.650 121.223 0.037 0.000 2.360 185 L HA 0.487 4.827 4.340 0.000 0.000 0.276 185 L C -1.175 175.580 176.870 -0.191 0.000 1.121 185 L CA -0.013 54.814 54.840 -0.022 0.000 0.845 185 L CB 1.108 43.201 42.059 0.056 0.000 1.143 185 L HN 0.006 nan 8.230 nan 0.000 0.452 186 V N 6.856 126.530 119.914 -0.400 0.000 2.531 186 V HA 0.436 4.556 4.120 0.000 0.000 0.301 186 V C -0.085 175.836 176.094 -0.288 0.000 1.034 186 V CA -0.540 61.530 62.300 -0.383 0.000 0.865 186 V CB 1.591 33.074 31.823 -0.565 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.869 125.374 120.570 -0.108 0.000 2.330 187 I HA 0.422 4.592 4.170 0.000 0.000 0.289 187 I C -0.432 175.671 176.117 -0.024 0.000 1.001 187 I CA -0.707 60.557 61.300 -0.060 0.000 1.193 187 I CB 1.800 39.771 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 6.999 126.889 119.914 -0.039 0.000 2.407 188 V HA 0.419 4.539 4.120 0.000 0.000 0.278 188 V C 0.198 176.117 176.094 -0.292 0.000 1.037 188 V CA -0.696 61.525 62.300 -0.131 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 3.649 123.981 120.500 -0.280 0.000 2.338 189 R HA 0.557 4.897 4.340 0.000 0.000 0.317 189 R C -1.213 174.733 176.300 -0.589 0.000 0.968 189 R CA -0.367 55.501 56.100 -0.386 0.000 0.849 189 R CB 1.345 31.503 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.337 123.027 119.950 -0.432 0.000 2.410 190 F HA 0.381 4.908 4.527 0.000 0.000 0.348 190 F C -0.028 175.441 175.800 -0.551 0.000 1.106 190 F CA 0.063 57.898 58.000 -0.276 0.000 1.163 190 F CB 0.529 39.520 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.505 120.610 119.950 0.259 0.000 2.626 191 F HA 0.760 5.287 4.527 0.000 0.000 0.311 191 F C 0.478 176.360 175.800 0.136 0.000 1.088 191 F CA -0.986 57.112 58.000 0.163 0.000 0.949 191 F CB 1.632 40.691 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.671 109.660 108.800 0.315 0.000 2.627 192 G HA2 0.146 4.106 3.960 0.000 0.000 0.214 192 G HA3 0.146 4.106 3.960 0.000 0.000 0.214 192 G C -1.290 173.687 174.900 0.128 0.000 1.331 192 G CA -0.673 44.533 45.100 0.177 0.000 0.891 192 G HN 0.877 nan 8.290 nan 0.000 0.539 193 S N -0.396 115.347 115.700 0.072 0.000 2.789 193 S HA 0.543 5.013 4.470 0.000 0.000 0.286 193 S C 0.067 174.657 174.600 -0.015 0.000 1.153 193 S CA -0.333 57.891 58.200 0.040 0.000 1.084 193 S CB 1.617 64.838 63.200 0.035 0.000 1.036 193 S HN 1.179 nan 8.310 nan 0.000 0.484 194 V N 3.766 123.648 119.914 -0.054 0.000 2.572 194 V HA 0.560 4.680 4.120 0.000 0.000 0.291 194 V C 0.454 176.433 176.094 -0.192 0.000 1.039 194 V CA -0.130 62.072 62.300 -0.163 0.000 1.055 194 V CB 0.824 32.463 31.823 -0.305 0.000 0.969 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 2.508 118.078 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 0.000 0.000 0.271 195 S C -0.584 173.871 174.600 -0.243 0.000 1.134 195 S CA -1.027 57.047 58.200 -0.209 0.000 0.897 195 S CB 1.245 64.362 63.200 -0.138 0.000 1.094 195 S HN 0.874 nan 8.310 nan 0.000 0.473 196 N N -0.257 118.291 118.700 -0.254 0.000 2.610 196 N HA -0.143 4.597 4.740 0.000 0.000 0.271 196 N C -1.258 174.048 175.510 -0.340 0.000 1.146 196 N CA 0.884 53.777 53.050 -0.262 0.000 0.711 196 N CB -1.245 37.124 38.487 -0.196 0.000 0.883 196 N HN 0.816 nan 8.380 nan 0.000 0.548 197 I N 0.097 120.401 120.570 -0.442 0.000 2.841 197 I HA 0.339 4.509 4.170 0.000 0.000 0.298 197 I C -1.083 174.721 176.117 -0.521 0.000 1.304 197 I CA -0.352 60.619 61.300 -0.549 0.000 1.019 197 I CB 2.022 39.560 38.000 -0.770 0.000 1.282 197 I HN 0.227 nan 8.210 nan 0.000 0.432 198 Q N 4.431 123.938 119.800 -0.488 0.000 2.297 198 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 198 Q C -1.032 174.994 176.000 0.043 0.000 1.045 198 Q CA -1.173 54.426 55.803 -0.339 0.000 0.861 198 Q CB 1.884 30.172 28.738 -0.750 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.271 120.217 120.400 0.146 0.000 2.412 199 K HA 0.328 4.648 4.320 0.000 0.000 0.281 199 K C 0.567 177.075 176.600 -0.155 0.000 1.027 199 K CA 0.468 56.814 56.287 0.099 0.000 0.989 199 K CB 0.245 32.812 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.241 110.532 108.800 -0.847 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 -0.701 173.932 174.900 -0.444 0.000 0.977 200 G CA -0.029 44.320 45.100 -1.252 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.906 122.002 121.300 -0.341 0.000 2.313 201 W HA 0.670 5.330 4.660 0.000 0.000 0.328 201 W C 0.640 177.093 176.519 -0.109 0.000 1.197 201 W CA -0.710 56.537 57.345 -0.163 0.000 1.235 201 W CB 0.460 29.852 29.460 -0.113 0.000 1.158 201 W HN 0.209 nan 8.180 nan 0.000 0.578 202 N N 1.406 120.172 118.700 0.110 0.000 2.399 202 N HA 0.188 4.928 4.740 0.000 0.000 0.250 202 N C -0.210 175.378 175.510 0.130 0.000 1.272 202 N CA -0.136 52.961 53.050 0.079 0.000 0.928 202 N CB 0.428 38.950 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.516 121.170 119.600 0.090 0.000 2.180 203 M HA 0.079 4.559 4.480 0.000 0.000 0.358 203 M C 1.391 177.776 176.300 0.142 0.000 1.233 203 M CA -0.048 55.309 55.300 0.096 0.000 1.114 203 M CB 0.977 33.621 32.600 0.075 0.000 1.594 203 M HN 0.790 nan 8.290 nan 0.000 0.467 204 S N 2.466 118.232 115.700 0.111 0.000 2.368 204 S HA -0.047 4.423 4.470 0.000 0.000 0.225 204 S C 1.161 175.840 174.600 0.132 0.000 1.030 204 S CA 0.855 59.123 58.200 0.114 0.000 0.999 204 S CB -0.591 62.645 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.449 110.322 108.800 0.122 0.000 2.580 205 G HA2 0.414 4.374 3.960 0.000 0.000 0.225 205 G HA3 0.414 4.374 3.960 0.000 0.000 0.225 205 G C -0.217 174.804 174.900 0.201 0.000 1.521 205 G CA -0.091 45.084 45.100 0.125 0.000 1.068 205 G HN 0.420 nan 8.290 nan 0.000 0.564 206 T N -0.029 114.627 114.554 0.171 0.000 2.932 206 T HA 0.155 4.505 4.350 0.000 0.000 0.312 206 T C -0.689 174.212 174.700 0.335 0.000 1.071 206 T CA 0.197 62.422 62.100 0.208 0.000 1.128 206 T CB 0.726 69.667 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.043 122.361 121.300 0.030 0.000 2.436 207 W HA 0.493 5.153 4.660 0.000 0.000 0.347 207 W C -0.383 176.157 176.519 0.034 0.000 1.136 207 W CA -1.219 56.148 57.345 0.037 0.000 1.286 207 W CB 0.486 29.970 29.460 0.039 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.290 123.325 119.914 0.202 0.000 2.572 208 V HA -0.057 4.063 4.120 0.000 0.000 0.291 208 V C -0.071 176.139 176.094 0.194 0.000 1.039 208 V CA -0.355 62.028 62.300 0.139 0.000 1.055 208 V CB -0.202 31.673 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.131 123.630 120.400 0.164 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 0.236 0.000 1.157 209 D CA -0.124 53.989 54.000 0.187 0.000 0.889 209 D CB 0.496 41.394 40.800 0.163 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.738 122.354 120.500 0.193 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 0.165 0.000 0.962 210 R CB -0.755 29.618 30.300 0.122 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.083 nan 4.420 nan 0.000 0.226 211 P C 0.278 177.578 177.300 -0.001 0.000 1.153 211 P CA 1.179 64.330 63.100 0.084 0.000 0.777 211 P CB 0.084 31.828 31.700 0.074 0.000 0.794 212 F N -1.164 118.845 119.950 0.099 0.000 2.727 212 F HA 0.187 4.714 4.527 0.000 0.000 0.302 212 F C 1.197 177.106 175.800 0.181 0.000 1.097 212 F CA -0.338 57.743 58.000 0.136 0.000 1.330 212 F CB 0.064 39.140 39.000 0.127 0.000 1.084 212 F HN -0.387 nan 8.300 nan 0.000 0.578 213 R N 2.580 123.240 120.500 0.266 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 -1.489 54.724 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 -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.093 nan 4.420 nan 0.000 0.276 214 P C -0.215 177.146 177.300 0.102 0.000 1.261 214 P CA -0.252 62.954 63.100 0.176 0.000 0.800 214 P CB 0.946 32.721 31.700 0.124 0.000 1.066 215 A N 0.635 123.517 122.820 0.103 0.000 1.929 215 A HA 0.279 4.599 4.320 0.000 0.000 0.216 215 A C 1.204 178.818 177.584 0.050 0.000 1.176 215 A CA 1.706 53.785 52.037 0.069 0.000 0.628 215 A CB -0.932 18.108 19.000 0.066 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.537 121.312 122.820 0.048 0.000 2.430 216 A HA 0.580 4.900 4.320 0.000 0.000 0.300 216 A C -0.263 177.319 177.584 -0.004 0.000 1.124 216 A CA -0.222 51.829 52.037 0.023 0.000 0.766 216 A CB 0.811 19.827 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.090 121.993 119.914 -0.018 0.000 2.434 217 V HA 0.153 4.273 4.120 0.000 0.000 0.281 217 V C -0.520 175.539 176.094 -0.058 0.000 1.005 217 V CA 0.326 62.602 62.300 -0.040 0.000 1.089 217 V CB 0.163 31.971 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.061 124.795 119.800 -0.110 0.000 2.303 218 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 218 Q C -0.164 175.788 176.000 -0.080 0.000 0.941 218 Q CA -0.082 55.646 55.803 -0.126 0.000 0.931 218 Q CB 1.624 30.194 28.738 -0.280 0.000 1.215 218 Q HN 0.761 nan 8.270 nan 0.000 0.437 219 S N 3.686 119.362 115.700 -0.039 0.000 2.400 219 S HA 0.369 4.839 4.470 0.000 0.000 0.295 219 S C 0.144 174.759 174.600 0.025 0.000 1.113 219 S CA -0.472 57.749 58.200 0.036 0.000 1.064 219 S CB 0.056 63.202 63.200 -0.091 0.000 0.990 219 S HN 0.357 nan 8.310 nan 0.000 0.502 220 L N 3.994 125.279 121.223 0.104 0.000 2.265 220 L HA 0.441 4.781 4.340 0.000 0.000 0.289 220 L C -0.266 176.676 176.870 0.121 0.000 1.033 220 L CA -0.866 54.044 54.840 0.118 0.000 0.814 220 L CB 1.115 43.263 42.059 0.149 0.000 1.203 220 L HN 0.289 nan 8.230 nan 0.000 0.423 221 V N 2.658 122.556 119.914 -0.027 0.000 2.555 221 V HA 0.553 4.673 4.120 0.000 0.000 0.286 221 V C 0.831 176.637 176.094 -0.480 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 2.363 110.418 108.800 -1.242 0.000 3.108 222 G HA2 0.632 4.592 3.960 0.000 0.000 0.268 222 G HA3 0.632 4.592 3.960 0.000 0.000 0.268 222 G C -1.360 172.852 174.900 -1.147 0.000 1.361 222 G CA -0.430 43.588 45.100 -1.803 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.935 117.660 119.070 -0.792 0.000 2.996 223 H HA 0.383 4.939 4.556 0.000 0.000 0.368 223 H C -1.450 173.812 175.328 -0.110 0.000 1.185 223 H CA -0.576 55.287 56.048 -0.307 0.000 1.160 223 H CB 1.949 31.618 29.762 -0.155 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.306 121.990 119.950 -0.443 0.000 2.404 224 F HA 0.373 4.900 4.527 0.000 0.000 0.358 224 F C 1.044 176.674 175.800 -0.283 0.000 1.120 224 F CA -0.376 57.482 58.000 -0.236 0.000 1.144 224 F CB 0.882 39.788 39.000 -0.155 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.895 125.791 122.820 0.127 0.000 2.566 225 A HA 0.388 4.708 4.320 0.000 0.000 0.245 225 A C 1.340 179.004 177.584 0.133 0.000 1.056 225 A CA 0.567 52.702 52.037 0.164 0.000 0.757 225 A CB -0.783 18.309 19.000 0.153 0.000 0.979 225 A HN 1.599 nan 8.150 nan 0.000 0.508 226 G N 2.188 111.081 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 226 G C 0.269 175.231 174.900 0.103 0.000 0.994 226 G CA 0.823 45.993 45.100 0.117 0.000 0.698 226 G HN 0.996 nan 8.290 nan 0.000 0.521 227 R N -0.942 119.632 120.500 0.123 0.000 2.905 227 R HA 0.542 4.882 4.340 0.000 0.000 0.260 227 R C -0.190 176.217 176.300 0.178 0.000 1.086 227 R CA -0.286 55.868 56.100 0.089 0.000 0.978 227 R CB 0.732 31.047 30.300 0.024 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.190 119.300 120.400 0.150 0.000 2.424 228 D HA 0.004 4.644 4.640 0.000 0.000 0.220 228 D C -0.168 176.249 176.300 0.193 0.000 1.150 228 D CA -0.205 53.918 54.000 0.205 0.000 0.831 228 D CB 0.350 41.223 40.800 0.122 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.618 113.029 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 0.000 0.000 0.282 229 T C 0.235 175.127 174.700 0.320 0.000 1.000 229 T CA -0.672 61.545 62.100 0.196 0.000 1.042 229 T CB 1.910 70.841 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.533 117.438 115.700 0.341 0.000 2.745 230 S HA 0.942 5.412 4.470 0.000 0.000 0.306 230 S C -0.884 173.874 174.600 0.264 0.000 1.137 230 S CA -1.044 57.286 58.200 0.217 0.000 0.900 230 S CB 1.307 64.572 63.200 0.109 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.801 118.011 119.950 -0.230 0.000 2.711 231 F HA 0.780 5.307 4.527 0.000 0.000 0.313 231 F C -1.010 174.595 175.800 -0.325 0.000 1.141 231 F CA -0.929 56.866 58.000 -0.342 0.000 0.941 231 F CB 1.396 40.027 39.000 -0.615 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.494 120.352 119.070 -0.352 0.000 2.954 232 H HA 0.648 5.204 4.556 0.000 0.000 0.361 232 H C -1.947 173.325 175.328 -0.094 0.000 1.122 232 H CA -0.916 54.960 56.048 -0.287 0.000 1.217 232 H CB 2.094 31.735 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.433 121.021 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 0.000 0.000 0.301 233 I C -1.185 175.027 176.117 0.159 0.000 1.003 233 I CA -0.839 60.525 61.300 0.107 0.000 1.127 233 I CB 2.084 40.264 38.000 0.299 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.199 126.702 120.400 0.171 0.000 2.427 234 D HA 0.459 5.099 4.640 0.000 0.000 0.226 234 D C -0.437 175.886 176.300 0.038 0.000 1.076 234 D CA 0.009 54.090 54.000 0.135 0.000 0.849 234 D CB 1.406 42.340 40.800 0.223 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.254 123.797 120.570 -0.046 0.000 2.269 235 I HA 0.108 4.278 4.170 0.000 0.000 0.293 235 I C 0.402 176.448 176.117 -0.118 0.000 1.106 235 I CA -0.594 60.636 61.300 -0.116 0.000 1.248 235 I CB -0.043 37.843 38.000 -0.190 0.000 1.444 235 I HN 0.174 nan 8.210 nan 0.000 0.497 236 N N 7.817 126.456 118.700 -0.102 0.000 2.415 236 N HA 0.080 4.820 4.740 0.000 0.000 0.248 236 N C -1.649 173.827 175.510 -0.056 0.000 1.271 236 N CA -1.071 51.935 53.050 -0.073 0.000 0.913 236 N CB 0.515 38.954 38.487 -0.080 0.000 1.129 236 N HN 0.231 nan 8.380 nan 0.000 0.444 237 P HA -0.098 nan 4.420 nan 0.000 0.222 237 P C 0.781 178.113 177.300 0.053 0.000 1.147 237 P CA 1.026 64.140 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 -0.964 117.767 118.700 0.053 0.000 2.461 238 N HA 0.007 4.747 4.740 0.000 0.000 0.188 238 N C 1.340 176.971 175.510 0.201 0.000 1.134 238 N CA 1.113 54.249 53.050 0.143 0.000 0.878 238 N CB -0.698 37.906 38.487 0.195 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.011 108.830 108.800 0.033 0.000 2.232 239 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 239 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 239 G C 0.036 174.687 174.900 -0.415 0.000 0.996 239 G CA 0.239 45.351 45.100 0.020 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.358 115.484 115.700 -0.956 0.000 2.562 240 S HA 0.625 5.095 4.470 0.000 0.000 0.281 240 S C 0.142 174.389 174.600 -0.588 0.000 1.333 240 S CA -0.185 57.187 58.200 -1.380 0.000 1.052 240 S CB 1.392 63.847 63.200 -1.243 0.000 0.884 240 S HN 0.658 nan 8.310 nan 0.000 0.506 241 I N 2.584 122.878 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 0.000 0.000 0.289 241 I C -0.169 175.912 176.117 -0.060 0.000 0.994 241 I CA -0.395 60.810 61.300 -0.158 0.000 1.158 241 I CB 1.798 39.761 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.072 119.643 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 0.000 0.000 0.283 242 T C -0.560 174.192 174.700 0.086 0.000 0.988 242 T CA -0.431 61.702 62.100 0.056 0.000 0.957 242 T CB 0.950 69.885 68.868 0.112 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.749 124.954 121.300 -0.159 0.000 2.216 243 W HA 0.226 4.886 4.660 0.000 0.000 0.326 243 W C -1.319 174.966 176.519 -0.389 0.000 1.319 243 W CA -0.760 56.494 57.345 -0.151 0.000 1.213 243 W CB 0.483 29.876 29.460 -0.111 0.000 1.171 243 W HN 0.869 nan 8.180 nan 0.000 0.557 244 W N 4.794 125.603 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 0.000 0.000 0.297 244 W C 0.692 176.770 176.519 -0.734 0.000 0.891 244 W CA -0.344 56.586 57.345 -0.690 0.000 2.000 244 W CB 0.331 29.324 29.460 -0.778 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.501 108.677 108.800 -1.040 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 -0.269 174.741 174.900 0.182 0.000 1.380 245 G CA -0.395 44.466 45.100 -0.399 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.485 122.568 122.820 0.388 0.000 2.351 246 A HA 0.493 4.813 4.320 0.000 0.000 0.257 246 A C 0.160 177.969 177.584 0.374 0.000 1.087 246 A CA -0.513 51.708 52.037 0.307 0.000 0.798 246 A CB 0.057 19.159 19.000 0.171 0.000 1.033 246 A HN 0.504 nan 8.150 nan 0.000 0.488 247 N N 0.966 119.764 118.700 0.163 0.000 2.483 247 N HA 0.247 4.988 4.740 0.000 0.000 0.264 247 N C -0.471 174.989 175.510 -0.084 0.000 1.197 247 N CA 0.168 53.227 53.050 0.016 0.000 0.927 247 N CB 0.438 38.895 38.487 -0.050 0.000 1.065 247 N HN 0.399 nan 8.380 nan 0.000 0.461 248 I N 1.566 122.008 120.570 -0.213 0.000 2.377 248 I HA 0.208 4.378 4.170 0.000 0.000 0.293 248 I C 0.485 176.459 176.117 -0.238 0.000 0.987 248 I CA -0.914 60.236 61.300 -0.250 0.000 1.185 248 I CB 1.122 38.912 38.000 -0.350 0.000 1.341 248 I HN 0.516 nan 8.210 nan 0.000 0.455 249 D N 4.826 125.113 120.400 -0.189 0.000 2.432 249 D HA 0.265 4.905 4.640 0.000 0.000 0.258 249 D C 1.135 177.344 176.300 -0.152 0.000 1.146 249 D CA -0.744 53.159 54.000 -0.161 0.000 1.015 249 D CB 0.876 41.599 40.800 -0.127 0.000 1.107 249 D HN 0.562 nan 8.370 nan 0.000 0.529 250 K N -0.771 119.553 120.400 -0.127 0.000 2.148 250 K HA -0.211 4.109 4.320 0.000 0.000 0.213 250 K C 0.220 176.759 176.600 -0.101 0.000 1.050 250 K CA 1.429 57.651 56.287 -0.109 0.000 0.932 250 K CB -1.575 30.873 32.500 -0.087 0.000 0.717 250 K HN 0.449 nan 8.250 nan 0.000 0.462 251 T N 4.368 118.864 114.554 -0.097 0.000 2.829 251 T HA 0.136 4.486 4.350 0.000 0.000 0.293 251 T C -2.405 172.236 174.700 -0.097 0.000 0.970 251 T CA -1.091 60.957 62.100 -0.086 0.000 1.168 251 T CB 0.852 69.671 68.868 -0.081 0.000 0.911 251 T HN 0.238 nan 8.240 nan 0.000 0.535 252 P HA 0.510 nan 4.420 nan 0.000 0.292 252 P C -0.738 176.537 177.300 -0.042 0.000 1.287 252 P CA -0.631 62.429 63.100 -0.067 0.000 0.800 252 P CB 0.539 32.211 31.700 -0.047 0.000 0.945 253 I N 1.844 122.397 120.570 -0.029 0.000 2.378 253 I HA 0.497 4.667 4.170 0.000 0.000 0.291 253 I C 0.556 176.750 176.117 0.128 0.000 0.992 253 I CA -1.068 60.249 61.300 0.029 0.000 1.154 253 I CB 1.667 39.636 38.000 -0.052 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.448 254 A N 4.179 127.075 122.820 0.127 0.000 2.546 254 A HA 0.422 4.742 4.320 0.000 0.000 0.243 254 A C 0.418 178.105 177.584 0.171 0.000 1.063 254 A CA 0.068 52.188 52.037 0.139 0.000 0.757 254 A CB -0.331 18.745 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.913 116.544 114.554 0.128 0.000 2.786 255 T HA 0.744 5.094 4.350 0.000 0.000 0.283 255 T C -0.291 174.509 174.700 0.168 0.000 0.992 255 T CA -0.946 61.206 62.100 0.085 0.000 0.954 255 T CB 1.072 69.887 68.868 -0.088 0.000 0.934 255 T HN 0.671 nan 8.240 nan 0.000 0.440 256 R N 1.579 122.164 120.500 0.142 0.000 2.837 256 R HA 0.927 5.267 4.340 0.000 0.000 0.271 256 R C -0.034 176.318 176.300 0.086 0.000 0.993 256 R CA -0.755 55.407 56.100 0.104 0.000 0.931 256 R CB 2.096 32.460 30.300 0.107 0.000 1.206 256 R HN 1.201 nan 8.270 nan 0.000 0.474 257 G N 0.919 109.782 108.800 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 0.407 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 0.730 5.470 4.740 0.000 0.000 0.294 258 N C -0.047 175.489 175.510 0.042 0.000 1.033 258 N CA 0.342 53.406 53.050 0.024 0.000 0.839 258 N CB 2.240 40.717 38.487 -0.017 0.000 1.395 258 N HN 1.059 nan 8.380 nan 0.000 0.479 259 G N -0.057 108.749 108.800 0.010 0.000 2.683 259 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 259 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 259 G C -0.907 174.007 174.900 0.024 0.000 1.432 259 G CA -0.595 44.525 45.100 0.034 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.886 116.581 115.700 -0.007 0.000 2.525 260 S HA 0.868 5.338 4.470 0.000 0.000 0.290 260 S C -0.645 173.936 174.600 -0.032 0.000 1.152 260 S CA -0.797 57.366 58.200 -0.062 0.000 1.072 260 S CB 1.344 64.455 63.200 -0.149 0.000 1.027 260 S HN 1.320 nan 8.310 nan 0.000 0.500 261 Y N -0.906 119.269 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 0.000 0.000 0.335 261 Y C -2.058 173.726 175.900 -0.192 0.000 1.155 261 Y CA -1.981 55.986 58.100 -0.222 0.000 1.046 261 Y CB 0.641 39.052 38.460 -0.080 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.374 122.372 119.950 0.079 0.000 2.422 262 F HA 0.539 5.066 4.527 0.000 0.000 0.333 262 F C 0.907 176.772 175.800 0.107 0.000 1.095 262 F CA -1.112 56.883 58.000 -0.007 0.000 1.038 262 F CB 1.433 40.439 39.000 0.010 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.772 121.473 120.570 0.218 0.000 2.296 263 I HA -0.073 4.097 4.170 0.000 0.000 0.242 263 I C 1.102 177.296 176.117 0.128 0.000 1.087 263 I CA 0.643 62.053 61.300 0.185 0.000 1.393 263 I CB -0.104 37.947 38.000 0.085 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.011 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543