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_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 2.835 123.397 120.570 -0.012 0.000 2.312 3 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 3 I C 0.234 176.318 176.117 -0.056 0.000 1.008 3 I CA -0.657 60.626 61.300 -0.028 0.000 1.226 3 I CB 0.970 38.942 38.000 -0.046 0.000 1.371 3 I HN 0.167 nan 8.210 nan 0.000 0.468 4 K N 6.091 126.449 120.400 -0.070 0.000 2.299 4 K HA 0.371 4.691 4.320 -0.000 0.000 0.268 4 K C -0.796 175.520 176.600 -0.472 0.000 1.075 4 K CA -0.390 55.762 56.287 -0.225 0.000 0.936 4 K CB 0.920 33.368 32.500 -0.086 0.000 1.228 4 K HN 0.581 nan 8.250 nan 0.000 0.454 5 N N 1.876 120.273 118.700 -0.505 0.000 2.518 5 N HA 0.296 5.036 4.740 -0.000 0.000 0.283 5 N C 0.175 175.280 175.510 -0.674 0.000 1.119 5 N CA -0.220 52.516 53.050 -0.524 0.000 0.983 5 N CB 0.697 38.638 38.487 -0.909 0.000 1.139 5 N HN 0.344 nan 8.380 nan 0.000 0.465 6 F N -0.869 119.160 119.950 0.132 0.000 2.347 6 F HA 0.138 4.665 4.527 -0.000 0.000 0.266 6 F C 1.309 177.128 175.800 0.032 0.000 0.884 6 F CA -0.248 57.812 58.000 0.100 0.000 1.123 6 F CB 0.142 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 2.756 117.318 114.554 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 -0.675 0.000 0.896 7 T CA 0.597 62.532 62.100 -0.274 0.000 0.928 7 T CB -1.532 67.151 68.868 -0.309 0.000 1.369 7 T HN -0.095 nan 8.240 nan 0.000 0.836 8 F N 0.035 119.965 119.950 -0.035 0.000 2.626 8 F HA 0.510 5.037 4.527 -0.000 0.000 0.311 8 F C -0.244 175.668 175.800 0.187 0.000 1.088 8 F CA -2.180 55.798 58.000 -0.037 0.000 0.949 8 F CB 1.227 39.992 39.000 -0.392 0.000 1.322 8 F HN 0.169 nan 8.300 nan 0.000 0.461 9 F N 1.473 121.609 119.950 0.310 0.000 2.484 9 F HA 0.452 4.979 4.527 -0.000 0.000 0.360 9 F C 0.007 176.023 175.800 0.360 0.000 1.101 9 F CA -0.188 57.968 58.000 0.261 0.000 1.251 9 F CB 0.648 39.751 39.000 0.173 0.000 1.132 9 F HN 0.251 nan 8.300 nan 0.000 0.570 10 S N 8.706 124.234 115.700 -0.286 0.000 2.434 10 S HA 0.251 4.721 4.470 -0.000 0.000 0.318 10 S C -1.801 172.246 174.600 -0.922 0.000 1.062 10 S CA -0.894 57.033 58.200 -0.455 0.000 1.116 10 S CB 1.199 64.289 63.200 -0.183 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 0.685 177.822 177.300 -0.272 0.000 1.157 11 P CA 1.098 63.775 63.100 -0.706 0.000 0.868 11 P CB 0.145 31.641 31.700 -0.340 0.000 0.788 12 N N -1.401 117.160 118.700 -0.231 0.000 2.268 12 N HA 0.063 4.802 4.740 -0.000 0.000 0.204 12 N C -0.209 175.232 175.510 -0.115 0.000 1.124 12 N CA 0.267 53.238 53.050 -0.131 0.000 0.838 12 N CB -0.109 38.306 38.487 -0.119 0.000 0.994 12 N HN -0.077 nan 8.380 nan 0.000 0.489 13 S N -0.677 114.939 115.700 -0.140 0.000 3.587 13 S HA -0.149 4.320 4.470 -0.000 0.000 0.337 13 S C 1.168 175.717 174.600 -0.084 0.000 1.119 13 S CA 1.378 59.527 58.200 -0.084 0.000 0.976 13 S CB -1.849 61.337 63.200 -0.023 0.000 0.922 13 S HN 0.722 nan 8.310 nan 0.000 0.503 14 T N -4.159 110.311 114.554 -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 -0.221 0.000 0.891 14 T CA 0.314 62.333 62.100 -0.136 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 1.760 121.737 120.200 -0.371 0.000 2.033 15 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 15 E C -0.382 175.686 176.600 -0.887 0.000 1.011 15 E CA 1.478 57.434 56.400 -0.739 0.000 0.815 15 E CB -0.230 28.867 29.700 -1.006 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.546 120.458 119.950 -0.064 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.250 173.586 175.800 0.059 0.000 1.180 16 F CA -2.710 55.271 58.000 -0.030 0.000 1.209 16 F CB 0.787 39.783 39.000 -0.006 0.000 1.440 16 F HN -0.174 nan 8.300 nan 0.000 0.526 17 P HA 0.193 nan 4.420 nan 0.000 0.287 17 P C -0.551 176.945 177.300 0.327 0.000 1.281 17 P CA -0.325 62.891 63.100 0.193 0.000 0.781 17 P CB 2.040 33.808 31.700 0.112 0.000 0.903 18 V N 4.104 124.184 119.914 0.277 0.000 2.350 18 V HA 0.649 4.769 4.120 -0.000 0.000 0.276 18 V C 0.472 176.602 176.094 0.060 0.000 1.028 18 V CA -0.116 62.318 62.300 0.223 0.000 0.860 18 V CB 0.601 32.530 31.823 0.177 0.000 0.990 18 V HN 0.721 nan 8.190 nan 0.000 0.453 19 G N 4.086 112.876 108.800 -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 0.178 45.263 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 4.279 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 1.598 59.800 58.200 0.003 0.000 0.991 20 S CB -0.397 62.826 63.200 0.039 0.000 0.823 20 S HN 0.734 nan 8.310 nan 0.000 0.469 21 N N 2.837 121.513 118.700 -0.041 0.000 2.250 21 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 21 N C 1.159 176.591 175.510 -0.131 0.000 1.017 21 N CA 1.562 54.587 53.050 -0.042 0.000 0.866 21 N CB -1.230 37.248 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 54.080 53.050 -0.488 0.000 0.852 22 N CB -0.098 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 -0.185 119.992 120.400 -0.372 0.000 2.149 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 23 D C 2.097 178.066 176.300 -0.552 0.000 0.972 23 D CA 0.721 54.402 54.000 -0.531 0.000 0.835 23 D CB -0.540 40.015 40.800 -0.409 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.600 109.283 108.800 -0.195 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 1.653 176.523 174.900 -0.049 0.000 1.168 24 G CA 0.740 45.833 45.100 -0.012 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.500 119.841 120.400 -0.099 0.000 2.097 25 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 25 K C 2.379 178.912 176.600 -0.111 0.000 1.050 25 K CA 0.838 57.077 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 0.210 121.307 121.223 -0.209 0.000 2.017 26 L HA -0.194 4.145 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 1.786 56.494 54.840 -0.219 0.000 0.745 26 L CB -0.565 41.276 42.059 -0.365 0.000 0.894 26 L HN 0.104 nan 8.230 nan 0.000 0.432 27 Y N -0.601 119.669 120.300 -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 1.456 59.528 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 -1.112 118.526 119.600 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 1.835 57.121 55.300 -0.023 0.000 1.116 28 M CB -0.408 32.121 32.600 -0.118 0.000 1.348 28 M HN 0.243 nan 8.290 nan 0.000 0.407 29 M N -0.249 119.340 119.600 -0.017 0.000 2.229 29 M HA -0.167 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 1.352 56.645 55.300 -0.012 0.000 1.114 29 M CB -0.348 32.244 32.600 -0.013 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.193 120.042 121.223 0.019 0.000 2.027 30 L HA -0.166 4.174 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 1.431 56.287 54.840 0.026 0.000 0.745 30 L CB -0.797 41.299 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 1.030 175.724 174.700 -0.011 0.000 1.094 31 T CA 0.751 62.849 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 2.537 111.330 108.800 -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 -0.197 174.688 174.900 -0.025 0.000 1.115 32 G CA 0.368 45.458 45.100 -0.017 0.000 1.122 32 G HN 0.805 nan 8.290 nan 0.000 0.522 33 M N -0.920 118.655 119.600 -0.043 0.000 2.644 33 M HA 0.871 5.350 4.480 -0.000 0.000 0.304 33 M C -0.347 175.892 176.300 -0.102 0.000 1.215 33 M CA -1.031 54.234 55.300 -0.059 0.000 0.871 33 M CB 2.026 34.589 32.600 -0.061 0.000 1.740 33 M HN 0.140 nan 8.290 nan 0.000 0.464 34 D N 0.408 120.755 120.400 -0.087 0.000 2.616 34 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 34 D C -0.122 176.087 176.300 -0.151 0.000 1.158 34 D CA -0.421 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 -1.048 119.276 120.300 0.040 0.000 2.529 35 Y HA 0.202 4.752 4.550 -0.000 0.000 0.290 35 Y C 1.951 177.884 175.900 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 -1.349 119.242 120.500 0.152 0.000 2.308 36 R HA 0.124 4.463 4.340 -0.000 0.000 0.202 36 R C 0.633 176.986 176.300 0.089 0.000 0.898 36 R CA 0.342 56.513 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 0.563 115.154 114.554 0.061 0.000 2.930 37 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 37 T C -0.784 173.935 174.700 0.030 0.000 1.052 37 T CA -0.808 61.317 62.100 0.042 0.000 1.017 37 T CB 1.189 70.069 68.868 0.021 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.102 120.683 120.570 0.019 0.000 3.206 38 I HA 0.745 4.915 4.170 -0.000 0.000 0.313 38 I C -1.210 174.876 176.117 -0.053 0.000 1.103 38 I CA -1.388 59.903 61.300 -0.015 0.000 0.985 38 I CB 1.867 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 2.765 123.204 120.500 -0.102 0.000 2.412 39 R HA 0.461 4.801 4.340 -0.000 0.000 0.304 39 R C -0.803 175.381 176.300 -0.194 0.000 1.066 39 R CA -0.519 55.510 56.100 -0.118 0.000 0.923 39 R CB 1.428 31.673 30.300 -0.092 0.000 1.156 39 R HN 0.677 nan 8.270 nan 0.000 0.513 40 R N 2.412 122.794 120.500 -0.196 0.000 2.621 40 R HA 0.465 4.805 4.340 -0.000 0.000 0.292 40 R C -1.239 174.886 176.300 -0.291 0.000 0.969 40 R CA -0.705 55.233 56.100 -0.270 0.000 0.887 40 R CB 1.749 31.921 30.300 -0.213 0.000 1.180 40 R HN 0.334 nan 8.270 nan 0.000 0.450 41 K N 2.473 122.616 120.400 -0.428 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.620 174.553 176.600 -0.711 0.000 0.958 41 K CA -0.444 55.474 56.287 -0.615 0.000 0.806 41 K CB 1.415 33.362 32.500 -0.922 0.000 1.194 41 K HN 0.460 nan 8.250 nan 0.000 0.434 42 D N 4.930 125.061 120.400 -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 -0.053 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 1.846 123.154 121.300 0.013 0.000 2.388 43 W HA -0.134 4.525 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 0.097 57.448 57.345 0.010 0.000 1.271 43 W CB 0.125 29.590 29.460 0.008 0.000 1.126 43 W HN 0.215 nan 8.180 nan 0.000 0.535 44 S N -0.841 114.991 115.700 0.220 0.000 2.594 44 S HA 0.449 4.918 4.470 -0.000 0.000 0.296 44 S C -0.484 174.168 174.600 0.086 0.000 1.124 44 S CA -0.968 57.311 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 -0.033 nan 8.310 nan 0.000 0.485 45 S N 3.623 119.355 115.700 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 57.656 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 3.594 124.759 121.223 -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 -0.294 54.501 54.840 -0.076 0.000 0.805 47 L CB 0.571 42.605 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.042 120.693 118.700 -0.082 0.000 2.469 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 48 N C -1.041 174.438 175.510 -0.052 0.000 0.970 48 N CA -0.321 52.681 53.050 -0.079 0.000 0.940 48 N CB 1.876 40.317 38.487 -0.077 0.000 1.128 48 N HN 0.506 nan 8.380 nan 0.000 0.503 49 T N 1.035 115.562 114.554 -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 -0.301 61.782 62.100 -0.029 0.000 0.952 49 T CB 1.552 70.407 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 0.556 178.127 177.584 -0.021 0.000 1.923 50 A CA 0.639 52.665 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 0.793 nan 8.150 nan 0.000 0.379 51 L N 1.627 122.841 121.223 -0.016 0.000 2.934 51 L HA 0.274 4.614 4.340 -0.000 0.000 0.233 51 L C 0.046 176.908 176.870 -0.014 0.000 1.358 51 L CA -0.025 54.806 54.840 -0.015 0.000 1.233 51 L CB -0.942 41.112 42.059 -0.009 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.048 118.638 118.700 -0.024 0.000 2.308 52 N HA 0.340 5.079 4.740 -0.000 0.000 0.283 52 N C -1.544 173.933 175.510 -0.055 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.024 0.000 0.840 52 N CB 3.499 41.979 38.487 -0.012 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.661 121.529 119.914 -0.076 0.000 2.407 53 V HA 0.283 4.402 4.120 -0.000 0.000 0.291 53 V C -0.643 175.322 176.094 -0.216 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.182 0.000 0.842 53 V CB 1.497 33.165 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 -1.671 174.224 176.000 -0.175 0.000 0.951 54 Q CA -0.647 55.090 55.803 -0.109 0.000 0.909 54 Q CB 1.125 29.843 28.738 -0.034 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.424 123.760 120.300 0.060 0.000 2.627 55 Y HA 0.024 4.574 4.550 -0.000 0.000 0.347 55 Y C 1.773 177.705 175.900 0.053 0.000 1.099 55 Y CA 0.006 58.143 58.100 0.061 0.000 1.408 55 Y CB 0.594 39.102 38.460 0.081 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.159 113.476 114.554 0.134 0.000 2.607 56 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 56 T C 0.655 175.436 174.700 0.135 0.000 1.049 56 T CA 1.727 63.891 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 0.822 119.622 118.700 0.167 0.000 2.699 57 N HA 0.290 5.030 4.740 -0.000 0.000 0.271 57 N C -2.133 173.505 175.510 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 1.269 115.895 114.554 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 3.119 118.684 115.700 -0.224 0.000 2.508 59 S HA 0.679 5.148 4.470 -0.000 0.000 0.284 59 S C -0.212 174.057 174.600 -0.552 0.000 1.192 59 S CA -0.685 57.324 58.200 -0.319 0.000 1.070 59 S CB 0.425 63.693 63.200 0.112 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.971 122.975 120.570 -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 60.119 61.300 -1.014 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 5.742 126.030 120.570 -0.471 0.000 2.388 61 I HA 0.510 4.679 4.170 -0.000 0.000 0.281 61 I C 0.109 176.162 176.117 -0.106 0.000 1.046 61 I CA -0.266 60.910 61.300 -0.207 0.000 1.187 61 I CB 1.138 39.105 38.000 -0.055 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.251 127.080 122.820 0.014 0.000 2.287 62 A HA 0.681 5.000 4.320 -0.000 0.000 0.317 62 A C 0.953 178.628 177.584 0.152 0.000 1.220 62 A CA -0.071 52.041 52.037 0.124 0.000 0.835 62 A CB 0.794 19.951 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 1.518 176.432 174.900 0.023 0.000 1.036 63 G CA 1.075 46.191 45.100 0.027 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.703 107.113 108.800 0.027 0.000 2.155 64 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 64 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 64 G C 0.384 175.409 174.900 0.208 0.000 0.983 64 G CA 0.831 45.997 45.100 0.111 0.000 0.676 64 G HN 1.082 nan 8.290 nan 0.000 0.528 65 R N -0.391 120.222 120.500 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 -1.058 55.187 56.100 0.241 0.000 0.832 65 R CB 0.854 31.295 30.300 0.234 0.000 1.139 65 R HN 0.296 nan 8.270 nan 0.000 0.457 66 Y N 4.668 125.018 120.300 0.083 0.000 2.319 66 Y HA 0.395 4.945 4.550 -0.000 0.000 0.328 66 Y C -0.657 175.310 175.900 0.112 0.000 1.133 66 Y CA -0.518 57.561 58.100 -0.034 0.000 1.265 66 Y CB 0.529 38.933 38.460 -0.093 0.000 1.218 66 Y HN 0.544 nan 8.280 nan 0.000 0.508 67 F N 2.132 121.676 119.950 -0.678 0.000 2.641 67 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 67 F C -1.679 173.742 175.800 -0.631 0.000 1.105 67 F CA -1.236 56.460 58.000 -0.506 0.000 0.964 67 F CB 1.275 40.129 39.000 -0.242 0.000 1.294 67 F HN 0.376 nan 8.300 nan 0.000 0.442 68 E N 3.099 123.181 120.200 -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 55.338 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 0.646 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 -0.561 176.366 176.870 0.095 0.000 1.045 69 L CA -0.405 54.469 54.840 0.056 0.000 0.842 69 L CB 0.068 42.134 42.059 0.012 0.000 1.224 69 L HN 0.346 nan 8.230 nan 0.000 0.430 70 L N 4.360 125.637 121.223 0.090 0.000 2.297 70 L HA 0.365 4.705 4.340 -0.000 0.000 0.277 70 L C 0.039 176.963 176.870 0.089 0.000 1.040 70 L CA -0.541 54.353 54.840 0.090 0.000 0.867 70 L CB 0.554 42.654 42.059 0.069 0.000 1.244 70 L HN 0.638 nan 8.230 nan 0.000 0.433 71 N N 0.929 119.691 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.148 175.419 175.510 0.096 0.000 1.083 71 N CA 0.647 53.750 53.050 0.088 0.000 0.703 71 N CB -0.856 37.667 38.487 0.060 0.000 1.005 71 N HN 0.625 nan 8.380 nan 0.000 0.550 72 E N 0.674 120.958 120.200 0.139 0.000 2.105 72 E HA 0.243 4.593 4.350 -0.000 0.000 0.285 72 E C -0.679 176.033 176.600 0.187 0.000 1.055 72 E CA -0.211 56.278 56.400 0.150 0.000 0.843 72 E CB 0.478 30.271 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 -0.729 174.035 174.700 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 70.279 68.868 0.044 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.611 122.592 119.914 0.111 0.000 2.444 74 V HA 0.727 4.847 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 -0.943 61.424 62.300 0.112 0.000 0.850 74 V CB 0.976 32.909 31.823 0.184 0.000 0.992 74 V HN 1.175 nan 8.190 nan 0.000 0.426 75 A N 7.209 130.058 122.820 0.049 0.000 2.498 75 A HA 0.643 4.963 4.320 -0.000 0.000 0.239 75 A C -0.439 177.162 177.584 0.028 0.000 1.068 75 A CA 0.122 52.177 52.037 0.030 0.000 0.766 75 A CB 0.078 19.095 19.000 0.028 0.000 1.003 75 A HN 0.908 nan 8.150 nan 0.000 0.497 76 L N 0.962 122.194 121.223 0.014 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.343 177.219 176.870 0.010 0.000 1.011 76 L CA -0.795 54.051 54.840 0.010 0.000 0.818 76 L CB 1.729 43.783 42.059 -0.008 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.311 120.718 120.400 0.012 0.000 2.183 77 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 77 K C -0.035 176.568 176.600 0.005 0.000 1.009 77 K CA -0.490 55.805 56.287 0.013 0.000 0.888 77 K CB 1.385 33.900 32.500 0.024 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.051 111.853 108.800 0.004 0.000 2.365 78 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 78 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 78 G C -0.312 174.589 174.900 0.001 0.000 1.288 78 G CA -0.061 45.039 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 0.328 176.628 176.300 0.001 0.000 1.149 79 D CA 1.573 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.030 39.770 40.800 -0.001 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.867 114.833 115.700 -0.000 0.000 2.632 80 S HA 0.533 5.003 4.470 -0.000 0.000 0.289 80 S C 0.067 174.662 174.600 -0.008 0.000 1.115 80 S CA -0.753 57.453 58.200 0.010 0.000 0.889 80 S CB 3.061 66.276 63.200 0.025 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.422 123.339 119.914 0.004 0.000 2.322 81 V HA 0.249 4.369 4.120 -0.000 0.000 0.258 81 V C -0.075 175.979 176.094 -0.067 0.000 1.074 81 V CA -0.622 61.638 62.300 -0.066 0.000 0.909 81 V CB -0.284 31.511 31.823 -0.046 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.061 122.691 118.700 -0.117 0.000 2.422 82 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 82 N C -0.952 174.445 175.510 -0.188 0.000 1.063 82 N CA -0.160 52.859 53.050 -0.052 0.000 0.959 82 N CB 1.285 39.755 38.487 -0.029 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.693 122.968 120.300 -0.042 0.000 2.504 83 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 83 Y C 0.537 176.307 175.900 -0.218 0.000 0.974 83 Y CA -0.867 57.152 58.100 -0.136 0.000 1.232 83 Y CB 0.536 38.975 38.460 -0.034 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.056 124.446 120.570 -0.300 0.000 2.452 84 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 84 I C -0.012 175.747 176.117 -0.596 0.000 1.079 84 I CA -0.275 60.794 61.300 -0.384 0.000 1.387 84 I CB -0.484 37.213 38.000 -0.506 0.000 1.404 84 I HN 0.573 nan 8.210 nan 0.000 0.522 85 H N 3.624 122.658 119.070 -0.061 0.000 2.529 85 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 85 H C -0.079 175.422 175.328 0.288 0.000 1.152 85 H CA -0.636 55.478 56.048 0.110 0.000 1.202 85 H CB 1.837 31.649 29.762 0.084 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.963 126.071 122.820 0.480 0.000 2.253 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.316 86 A C -0.611 177.075 177.584 0.169 0.000 1.327 86 A CA -0.891 51.334 52.037 0.314 0.000 0.917 86 A CB -0.063 19.151 19.000 0.356 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.774 121.508 118.700 0.057 0.000 2.444 87 N HA 0.431 5.171 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 -0.029 53.032 53.050 0.017 0.000 0.933 87 N CB 1.687 40.183 38.487 0.015 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.045 121.597 120.570 -0.031 0.000 2.355 88 I HA 0.189 4.358 4.170 -0.000 0.000 0.288 88 I C -0.316 175.787 176.117 -0.023 0.000 0.999 88 I CA -0.574 60.696 61.300 -0.049 0.000 1.163 88 I CB 1.330 39.322 38.000 -0.014 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.334 126.714 120.400 -0.034 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.616 176.905 176.300 -0.019 0.000 1.180 89 D CA -0.406 53.581 54.000 -0.022 0.000 0.894 89 D CB 1.387 42.172 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 -0.095 4.245 4.340 -0.000 0.000 0.212 90 L C 2.414 179.283 176.870 -0.003 0.000 1.103 90 L CA 1.545 56.384 54.840 -0.001 0.000 0.769 90 L CB -0.596 41.467 42.059 0.008 0.000 0.908 90 L HN 0.509 nan 8.230 nan 0.000 0.438 91 T N -3.813 110.737 114.554 -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 0.537 62.634 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 1.768 121.561 119.800 -0.011 0.000 2.815 92 Q HA 0.188 4.528 4.340 -0.000 0.000 0.235 92 Q C 1.227 177.220 176.000 -0.012 0.000 1.354 92 Q CA 0.085 55.880 55.803 -0.013 0.000 0.953 92 Q CB 0.284 29.010 28.738 -0.019 0.000 1.613 92 Q HN 0.433 nan 8.270 nan 0.000 0.572 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 1.557 63.657 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 0.014 19.013 19.000 -0.002 0.000 0.826 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 N N -0.659 118.030 118.700 -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 -0.875 52.156 53.050 -0.032 0.000 0.790 95 N CB 1.729 40.199 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 0.490 177.712 177.300 -0.130 0.000 1.152 96 P CA 0.716 63.773 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 0.930 120.717 119.914 -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 -0.228 61.858 62.300 -0.358 0.000 0.938 97 V CB 0.953 32.290 31.823 -0.810 0.000 0.986 97 V HN 0.149 nan 8.190 nan 0.000 0.467 98 S N 5.395 120.990 115.700 -0.175 0.000 2.549 98 S HA 0.811 5.281 4.470 -0.000 0.000 0.280 98 S C -1.107 173.479 174.600 -0.023 0.000 1.109 98 S CA -0.886 57.268 58.200 -0.076 0.000 0.905 98 S CB 1.645 64.821 63.200 -0.039 0.000 1.081 98 S HN 0.427 nan 8.310 nan 0.000 0.477 99 L N 2.295 123.541 121.223 0.037 0.000 2.334 99 L HA 0.824 5.164 4.340 -0.000 0.000 0.272 99 L C -0.155 176.786 176.870 0.119 0.000 1.020 99 L CA -0.578 54.335 54.840 0.122 0.000 0.812 99 L CB 2.076 44.239 42.059 0.172 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.794 116.586 115.700 0.153 0.000 2.566 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 100 S C -0.850 173.844 174.600 0.156 0.000 1.157 100 S CA -0.824 57.453 58.200 0.129 0.000 0.938 100 S CB 1.789 65.046 63.200 0.096 0.000 1.087 100 S HN 0.719 nan 8.310 nan 0.000 0.474 101 A N 2.687 125.579 122.820 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 -0.445 51.658 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 0.699 121.024 120.200 0.208 0.000 2.299 102 E HA 0.394 4.744 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 1.457 31.251 29.700 0.157 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.491 113.142 114.554 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 0.113 0.000 1.040 103 T CA 0.715 62.889 62.100 0.123 0.000 1.141 103 T CB 0.062 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 -0.690 176.572 177.584 -0.537 0.000 1.143 104 A CA -0.879 50.855 52.037 -0.506 0.000 0.728 104 A CB 0.879 19.704 19.000 -0.292 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.746 119.957 118.700 -0.815 0.000 2.434 105 N HA 0.013 4.753 4.740 -0.000 0.000 0.273 105 N C -0.676 174.836 175.510 0.003 0.000 1.210 105 N CA 0.072 52.992 53.050 -0.217 0.000 0.992 105 N CB -0.258 38.117 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 0.096 0.000 2.575 106 N HA 0.019 4.758 4.740 -0.000 0.000 0.275 106 N C -0.591 174.894 175.510 -0.041 0.000 1.202 106 N CA -0.019 52.970 53.050 -0.102 0.000 0.945 106 N CB 0.214 38.534 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.527 117.301 115.700 0.123 0.000 2.488 107 S HA 0.018 4.487 4.470 -0.000 0.000 0.278 107 S C 1.442 176.080 174.600 0.064 0.000 1.259 107 S CA -0.527 57.755 58.200 0.135 0.000 1.061 107 S CB 0.544 63.837 63.200 0.156 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.703 121.435 118.700 0.052 0.000 2.387 108 N HA 0.147 4.886 4.740 -0.000 0.000 0.176 108 N C 1.057 176.590 175.510 0.039 0.000 1.022 108 N CA 0.635 53.700 53.050 0.025 0.000 0.883 108 N CB -0.600 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 -0.193 108.651 108.800 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 -0.429 174.466 174.900 -0.009 0.000 1.062 109 G CA 0.193 45.357 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.966 120.839 119.914 -0.068 0.000 2.529 110 V HA 0.150 4.270 4.120 -0.000 0.000 0.292 110 V C 0.919 176.719 176.094 -0.489 0.000 1.028 110 V CA -0.016 62.172 62.300 -0.185 0.000 1.074 110 V CB 1.494 33.257 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 53.280 54.000 -0.991 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 0.371 120.753 120.570 -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 0.395 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 1.809 120.567 118.700 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 1.317 54.431 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 0.493 53.552 53.050 0.015 0.000 0.880 114 N CB 0.553 39.054 38.487 0.023 0.000 1.061 114 N HN 0.107 nan 8.380 nan 0.000 0.434 115 G N -0.094 108.681 108.800 -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 -0.482 174.392 174.900 -0.043 0.000 1.339 115 G CA -0.191 44.883 45.100 -0.042 0.000 1.033 115 G HN 0.032 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 64.363 63.200 -0.023 0.000 1.134 116 S HN 2.074 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 0.025 3.985 3.960 -0.000 0.000 0.685 117 G HA3 0.025 3.985 3.960 -0.000 0.000 0.685 117 G C -1.584 173.298 174.900 -0.031 0.000 1.295 117 G CA -0.742 44.336 45.100 -0.037 0.000 0.941 117 G HN 0.831 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.552 119.914 -0.027 0.000 2.370 118 V HA 0.603 4.723 4.120 -0.000 0.000 0.283 118 V C 0.362 176.450 176.094 -0.009 0.000 1.023 118 V CA -0.636 61.654 62.300 -0.018 0.000 0.857 118 V CB 1.284 33.096 31.823 -0.019 0.000 0.985 118 V HN 0.996 nan 8.190 nan 0.000 0.443 119 L N 6.438 127.668 121.223 0.012 0.000 2.290 119 L HA 0.489 4.828 4.340 -0.000 0.000 0.284 119 L C -0.069 176.843 176.870 0.069 0.000 1.078 119 L CA 0.347 55.216 54.840 0.048 0.000 0.815 119 L CB 0.491 42.609 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 -1.692 175.028 176.600 0.200 0.000 0.940 120 K CA -0.789 55.564 56.287 0.110 0.000 0.811 120 K CB 2.557 35.060 32.500 0.004 0.000 1.120 120 K HN 0.436 nan 8.250 nan 0.000 0.428 121 V N 3.481 123.581 119.914 0.309 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.093 175.177 176.094 0.294 0.000 1.115 121 V CA -0.830 61.649 62.300 0.298 0.000 0.912 121 V CB 1.390 33.343 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 0.559 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 1.359 121.245 119.950 -0.106 0.000 2.784 123 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 123 F C 0.087 175.850 175.800 -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 38.870 39.000 -0.088 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.853 120.911 120.400 -0.569 0.000 2.819 124 D HA 0.520 5.160 4.640 -0.000 0.000 0.232 124 D C -1.216 174.877 176.300 -0.345 0.000 1.160 124 D CA -0.312 53.491 54.000 -0.329 0.000 0.858 124 D CB 2.767 43.432 40.800 -0.225 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.320 122.733 120.570 -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 1.785 39.534 38.000 -0.417 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.175 124.939 119.914 -0.250 0.000 2.333 126 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 126 V C 0.292 176.294 176.094 -0.153 0.000 1.028 126 V CA -0.375 61.828 62.300 -0.162 0.000 0.851 126 V CB 1.313 33.066 31.823 -0.117 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.175 118.654 114.554 -0.124 0.000 2.743 127 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 127 T C 0.397 175.058 174.700 -0.065 0.000 0.945 127 T CA -0.374 61.669 62.100 -0.094 0.000 1.030 127 T CB 0.968 69.786 68.868 -0.084 0.000 0.912 127 T HN 0.865 nan 8.240 nan 0.000 0.483 128 T N -0.090 114.434 114.554 -0.050 0.000 2.940 128 T HA 0.801 5.151 4.350 -0.000 0.000 0.288 128 T C 0.357 175.042 174.700 -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 0.556 nan 8.240 nan 0.000 0.529 129 S N -0.339 115.348 115.700 -0.021 0.000 2.786 129 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 129 S C 1.609 176.202 174.600 -0.011 0.000 1.080 129 S CA -0.292 57.899 58.200 -0.015 0.000 0.925 129 S CB 0.525 63.716 63.200 -0.015 0.000 1.325 129 S HN 1.084 nan 8.310 nan 0.000 0.576 130 G N 0.143 108.938 108.800 -0.009 0.000 2.430 130 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 130 G HA3 0.043 4.003 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 1.276 46.372 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.318 112.231 114.554 -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 0.693 109.483 108.800 -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 -1.406 173.477 174.900 -0.028 0.000 1.168 132 G CA -0.449 44.637 45.100 -0.023 0.000 0.801 132 G HN 0.342 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 1.435 177.506 176.094 -0.039 0.000 1.047 133 V CA 0.472 62.746 62.300 -0.043 0.000 0.952 133 V CB 1.071 32.860 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.148 114.679 114.554 -0.040 0.000 2.988 134 T HA 0.158 4.507 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 0.234 69.084 68.868 -0.030 0.000 0.872 134 T HN 0.793 nan 8.240 nan 0.000 0.440 135 S N 0.078 115.749 115.700 -0.048 0.000 2.556 135 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 135 S C -1.307 173.253 174.600 -0.066 0.000 1.135 135 S CA -0.820 57.350 58.200 -0.050 0.000 0.858 135 S CB 2.093 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 1.874 116.391 114.554 -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 -0.059 0.000 0.993 136 T CA -0.707 61.352 62.100 -0.069 0.000 0.975 136 T CB 1.392 70.225 68.868 -0.059 0.000 0.981 136 T HN 0.720 nan 8.240 nan 0.000 0.439 137 K N 4.125 124.480 120.400 -0.075 0.000 2.502 137 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 137 K C -2.934 173.631 176.600 -0.059 0.000 0.947 137 K CA -2.221 54.029 56.287 -0.061 0.000 0.834 137 K CB 1.536 33.996 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 -0.153 177.142 177.300 -0.007 0.000 1.249 138 P CA -0.644 62.453 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 1.671 122.245 120.570 0.006 0.000 2.692 139 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 139 I C 1.041 177.171 176.117 0.021 0.000 1.159 139 I CA -0.181 61.130 61.300 0.018 0.000 1.423 139 I CB 0.725 38.744 38.000 0.033 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.230 127.154 119.914 0.017 0.000 2.763 140 V HA -0.046 4.074 4.120 -0.000 0.000 0.306 140 V C 0.462 176.561 176.094 0.009 0.000 1.059 140 V CA -0.005 62.300 62.300 0.010 0.000 1.138 140 V CB 0.781 32.610 31.823 0.010 0.000 0.940 140 V HN 0.727 nan 8.190 nan 0.000 0.489 141 Q N 4.157 123.955 119.800 -0.003 0.000 2.509 141 Q HA 0.283 4.623 4.340 -0.000 0.000 0.230 141 Q C -0.280 175.715 176.000 -0.009 0.000 1.089 141 Q CA -0.278 55.520 55.803 -0.010 0.000 0.901 141 Q CB 0.886 29.608 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 0.102 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 0.122 62.222 62.100 -0.001 0.000 1.157 142 T CB 0.410 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 -0.820 57.374 58.200 -0.010 0.000 1.125 143 S CB 0.399 63.592 63.200 -0.012 0.000 1.054 143 S HN 0.697 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 -0.024 174.675 174.700 -0.003 0.000 0.923 144 T CA 0.028 62.127 62.100 -0.002 0.000 1.112 144 T CB -0.123 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 1.053 177.923 176.870 -0.000 0.000 1.014 145 L CA -0.868 53.971 54.840 -0.002 0.000 0.820 145 L CB 2.030 44.087 42.059 -0.004 0.000 1.352 145 L HN 0.410 nan 8.230 nan 0.000 0.421 146 D N -0.542 119.858 120.400 0.000 0.000 2.527 146 D HA 0.054 4.693 4.640 -0.000 0.000 0.249 146 D C 0.087 176.386 176.300 -0.001 0.000 1.029 146 D CA 0.806 54.806 54.000 0.001 0.000 0.951 146 D CB 0.846 41.647 40.800 0.002 0.000 1.093 146 D HN 0.297 nan 8.370 nan 0.000 0.464 147 S N -0.544 115.155 115.700 -0.002 0.000 2.547 147 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 147 S C -1.046 173.550 174.600 -0.005 0.000 1.118 147 S CA -0.695 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 0.099 nan 8.310 nan 0.000 0.482 148 I N 3.168 123.733 120.570 -0.007 0.000 2.433 148 I HA 0.379 4.548 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 2.284 40.279 38.000 -0.009 0.000 1.289 148 I HN 0.505 nan 8.210 nan 0.000 0.438 149 S N 5.297 120.992 115.700 -0.009 0.000 2.328 149 S HA 0.361 4.831 4.470 -0.000 0.000 0.204 149 S C -0.423 174.171 174.600 -0.010 0.000 1.475 149 S CA -0.396 57.798 58.200 -0.010 0.000 1.148 149 S CB 0.985 64.179 63.200 -0.009 0.000 1.077 149 S HN 0.366 nan 8.310 nan 0.000 0.479 150 V N 2.903 122.810 119.914 -0.012 0.000 2.881 150 V HA 0.466 4.586 4.120 -0.000 0.000 0.316 150 V C 0.143 176.230 176.094 -0.012 0.000 1.070 150 V CA -0.652 61.641 62.300 -0.011 0.000 0.976 150 V CB 1.932 33.748 31.823 -0.011 0.000 1.038 150 V HN 0.670 nan 8.190 nan 0.000 0.446 151 N N 2.016 120.709 118.700 -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 0.644 53.687 53.050 -0.012 0.000 0.869 151 N CB 0.354 38.834 38.487 -0.011 0.000 1.036 151 N HN 0.720 nan 8.380 nan 0.000 0.439 152 D N -0.512 119.882 120.400 -0.011 0.000 2.490 152 D HA 0.506 5.146 4.640 -0.000 0.000 0.232 152 D C -0.826 175.469 176.300 -0.010 0.000 1.053 152 D CA -0.371 53.623 54.000 -0.010 0.000 0.914 152 D CB 2.741 43.535 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 -1.844 174.451 176.300 -0.007 0.000 1.183 153 M CA -0.240 55.054 55.300 -0.009 0.000 0.916 153 M CB 2.369 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 3.275 117.825 114.554 -0.007 0.000 2.890 154 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 154 T C -1.115 173.581 174.700 -0.006 0.000 0.993 154 T CA -0.511 61.585 62.100 -0.006 0.000 0.979 154 T CB 1.431 70.296 68.868 -0.005 0.000 0.967 154 T HN 0.427 nan 8.240 nan 0.000 0.441 155 V N 3.283 123.194 119.914 -0.005 0.000 2.435 155 V HA 0.388 4.508 4.120 -0.000 0.000 0.290 155 V C 1.205 177.297 176.094 -0.004 0.000 1.030 155 V CA -0.499 61.798 62.300 -0.005 0.000 0.881 155 V CB 1.723 33.543 31.823 -0.004 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.289 117.986 115.700 -0.005 0.000 2.503 156 S HA 0.214 4.684 4.470 -0.000 0.000 0.215 156 S C 1.059 175.657 174.600 -0.003 0.000 1.003 156 S CA 0.404 58.601 58.200 -0.004 0.000 0.910 156 S CB 0.543 63.740 63.200 -0.006 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.807 109.606 108.800 -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 -0.513 174.387 174.900 -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 -1.026 114.674 115.700 0.000 0.000 2.570 158 S HA 0.560 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 65.001 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 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.742 175.375 176.117 0.000 0.000 0.992 159 I CA -0.538 60.762 61.300 -0.001 0.000 1.154 159 I CB 1.458 39.456 38.000 -0.003 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.580 126.981 120.400 0.001 0.000 2.313 160 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 160 D C -0.534 175.766 176.300 -0.000 0.000 1.142 160 D CA -0.212 53.789 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 2.021 121.934 119.914 -0.001 0.000 2.732 161 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 161 V C -2.419 173.671 176.094 -0.006 0.000 1.053 161 V CA -2.320 59.977 62.300 -0.006 0.000 0.957 161 V CB 1.303 33.120 31.823 -0.009 0.000 1.018 161 V HN 0.407 nan 8.190 nan 0.000 0.452 162 P HA 0.286 nan 4.420 nan 0.000 0.265 162 P C -0.622 176.671 177.300 -0.013 0.000 1.222 162 P CA 0.101 63.196 63.100 -0.009 0.000 0.767 162 P CB 0.632 32.322 31.700 -0.015 0.000 0.801 163 V N 5.100 125.016 119.914 0.004 0.000 2.394 163 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 163 V C 0.119 176.238 176.094 0.040 0.000 1.031 163 V CA -0.331 61.979 62.300 0.016 0.000 0.881 163 V CB 1.305 33.144 31.823 0.026 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.419 122.255 119.800 0.061 0.000 2.340 164 Q HA 0.661 5.001 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 -0.396 55.504 55.803 0.161 0.000 0.804 164 Q CB 2.321 31.105 28.738 0.077 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.303 114.434 114.554 0.306 0.000 2.856 165 T HA 0.831 5.180 4.350 -0.000 0.000 0.283 165 T C -1.033 173.687 174.700 0.033 0.000 1.008 165 T CA -0.847 61.376 62.100 0.205 0.000 0.997 165 T CB 1.194 70.124 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.547 122.639 121.223 -0.218 0.000 2.482 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 166 L C -0.958 175.770 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.387 54.840 -0.396 0.000 0.836 166 L CB 2.642 44.058 42.059 -1.071 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.914 118.387 114.554 -0.135 0.000 2.842 167 T HA 0.543 4.893 4.350 -0.000 0.000 0.308 167 T C -0.713 173.960 174.700 -0.045 0.000 1.041 167 T CA -0.339 61.726 62.100 -0.058 0.000 0.964 167 T CB 1.054 69.908 68.868 -0.023 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.903 123.798 119.914 -0.031 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.299 176.418 176.094 0.042 0.000 1.029 168 V CA -0.792 61.510 62.300 0.002 0.000 0.870 168 V CB 1.415 33.236 31.823 -0.003 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.979 124.210 120.200 0.051 0.000 1.856 169 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 169 E C 1.223 177.871 176.600 0.079 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.083 30.813 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.472 125.345 122.820 0.088 0.000 1.958 170 A HA -0.019 4.301 4.320 -0.000 0.000 0.221 170 A C 1.221 178.860 177.584 0.091 0.000 1.178 170 A CA 1.589 53.683 52.037 0.096 0.000 0.642 170 A CB -0.395 18.672 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.170 105.672 108.800 0.069 0.000 2.479 171 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 171 G HA3 0.220 4.180 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 0.156 45.282 45.100 0.043 0.000 0.922 171 G HN 1.015 nan 8.290 nan 0.000 0.582 172 N N -1.490 117.190 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.617 177.069 175.510 -0.097 0.000 0.983 172 N CA 3.378 56.370 53.050 -0.096 0.000 0.934 172 N CB -0.968 37.413 38.487 -0.177 0.000 1.115 172 N HN 2.576 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 -0.081 3.879 3.960 -0.000 0.000 0.145 173 G HA3 -0.081 3.879 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 44.976 45.100 -0.020 0.000 0.682 173 G HN 0.379 nan 8.290 nan 0.000 0.504 174 L N 0.755 122.004 121.223 0.043 0.000 2.317 174 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 174 L C -0.121 176.830 176.870 0.136 0.000 1.024 174 L CA -0.762 54.145 54.840 0.111 0.000 0.810 174 L CB 1.866 44.009 42.059 0.140 0.000 1.240 174 L HN 0.261 nan 8.230 nan 0.000 0.427 175 Q N 4.346 124.261 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -2.000 174.123 176.000 0.205 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.192 0.000 0.794 175 Q CB 1.696 30.568 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.168 124.463 121.223 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 -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.958 43.994 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.416 124.265 119.800 0.082 0.000 2.465 177 Q HA 0.415 4.754 4.340 -0.000 0.000 0.237 177 Q C -1.208 174.814 176.000 0.035 0.000 1.051 177 Q CA -0.668 55.202 55.803 0.111 0.000 0.874 177 Q CB 1.217 30.146 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.354 123.575 121.223 -0.003 0.000 2.312 178 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 178 L C 0.315 177.280 176.870 0.158 0.000 1.070 178 L CA 0.072 54.952 54.840 0.066 0.000 0.805 178 L CB 1.664 43.748 42.059 0.042 0.000 1.174 178 L HN 0.351 nan 8.230 nan 0.000 0.434 179 T N 2.510 117.174 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 -0.000 0.000 0.364 179 T C -0.313 174.454 174.700 0.113 0.000 1.161 179 T CA -0.682 61.515 62.100 0.161 0.000 1.155 179 T CB 0.438 69.356 68.868 0.083 0.000 1.060 179 T HN 0.378 nan 8.240 nan 0.000 0.513 180 K N 3.261 123.745 120.400 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 -0.073 0.000 1.051 180 K CA -0.426 55.805 56.287 -0.094 0.000 0.923 180 K CB 0.485 32.707 32.500 -0.463 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.359 123.714 120.400 -0.075 0.000 2.397 181 K HA 0.122 4.442 4.320 -0.000 0.000 0.253 181 K C -0.360 176.210 176.600 -0.050 0.000 0.932 181 K CA -0.764 55.497 56.287 -0.045 0.000 0.795 181 K CB 1.421 33.909 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.506 121.180 118.700 -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 -1.046 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 -1.922 116.723 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.041 175.409 175.510 -0.100 0.000 1.115 183 N CA 1.452 54.429 53.050 -0.122 0.000 0.724 183 N CB -0.982 37.448 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 53.766 54.000 -0.026 0.000 1.420 184 D CB 0.082 40.870 40.800 -0.020 0.000 1.166 184 D HN 0.074 nan 8.370 nan 0.000 0.285 185 L N 2.403 123.648 121.223 0.037 0.000 2.360 185 L HA 0.488 4.828 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 -0.014 54.813 54.840 -0.022 0.000 0.845 185 L CB 1.110 43.203 42.059 0.057 0.000 1.143 185 L HN 0.007 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 -0.085 175.837 176.094 -0.288 0.000 1.034 186 V CA -0.540 61.530 62.300 -0.383 0.000 0.865 186 V CB 1.592 33.076 31.823 -0.565 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.870 125.375 120.570 -0.108 0.000 2.330 187 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 187 I C -0.431 175.672 176.117 -0.024 0.000 1.001 187 I CA -0.705 60.559 61.300 -0.060 0.000 1.193 187 I CB 1.797 39.768 38.000 -0.049 0.000 1.345 187 I HN 0.325 nan 8.210 nan 0.000 0.461 188 V N 7.003 126.894 119.914 -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 -0.695 61.526 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 3.647 123.979 120.500 -0.280 0.000 2.338 189 R HA 0.556 4.896 4.340 -0.000 0.000 0.317 189 R C -1.213 174.733 176.300 -0.590 0.000 0.968 189 R CA -0.370 55.499 56.100 -0.386 0.000 0.849 189 R CB 1.350 31.509 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.338 123.029 119.950 -0.431 0.000 2.410 190 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 190 F C -0.027 175.442 175.800 -0.552 0.000 1.106 190 F CA 0.068 57.903 58.000 -0.276 0.000 1.163 190 F CB 0.526 39.518 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.503 120.609 119.950 0.259 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.477 176.359 175.800 0.136 0.000 1.088 191 F CA -0.986 57.112 58.000 0.163 0.000 0.949 191 F CB 1.633 40.692 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.671 109.659 108.800 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 -1.291 173.686 174.900 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 -0.398 115.345 115.700 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 1.618 64.839 63.200 0.035 0.000 1.036 193 S HN 1.180 nan 8.310 nan 0.000 0.484 194 V N 3.766 123.647 119.914 -0.054 0.000 2.572 194 V HA 0.559 4.679 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 -0.131 62.071 62.300 -0.163 0.000 1.055 194 V CB 0.824 32.464 31.823 -0.305 0.000 0.969 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 2.510 118.080 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.584 173.870 174.600 -0.243 0.000 1.134 195 S CA -1.027 57.047 58.200 -0.209 0.000 0.897 195 S CB 1.244 64.361 63.200 -0.138 0.000 1.094 195 S HN 0.874 nan 8.310 nan 0.000 0.473 196 N N -0.254 118.294 118.700 -0.254 0.000 2.610 196 N HA -0.142 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 0.885 53.777 53.050 -0.262 0.000 0.711 196 N CB -1.244 37.125 38.487 -0.196 0.000 0.883 196 N HN 0.816 nan 8.380 nan 0.000 0.548 197 I N 0.098 120.403 120.570 -0.442 0.000 2.841 197 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 197 I C -1.087 174.717 176.117 -0.521 0.000 1.304 197 I CA -0.351 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 0.228 nan 8.210 nan 0.000 0.432 198 Q N 4.429 123.937 119.800 -0.487 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.032 174.994 176.000 0.043 0.000 1.045 198 Q CA -1.174 54.426 55.803 -0.339 0.000 0.861 198 Q CB 1.886 30.174 28.738 -0.751 0.000 1.344 198 Q HN 0.504 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 0.567 177.074 176.600 -0.155 0.000 1.027 199 K CA 0.470 56.816 56.287 0.099 0.000 0.989 199 K CB 0.244 32.810 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.242 110.534 108.800 -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 44.319 45.100 -1.252 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.903 121.998 121.300 -0.341 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.638 177.091 176.519 -0.110 0.000 1.197 201 W CA -0.713 56.534 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 1.400 120.166 118.700 0.110 0.000 2.399 202 N HA 0.189 4.929 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 -0.138 52.959 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 1.513 121.167 119.600 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 -0.049 55.309 55.300 0.096 0.000 1.114 203 M CB 0.978 33.623 32.600 0.075 0.000 1.594 203 M HN 0.790 nan 8.290 nan 0.000 0.467 204 S N 2.465 118.232 115.700 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 0.131 0.000 1.030 204 S CA 0.854 59.123 58.200 0.114 0.000 0.999 204 S CB -0.591 62.644 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.450 110.323 108.800 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 -0.216 174.805 174.900 0.201 0.000 1.521 205 G CA -0.090 45.085 45.100 0.125 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.031 114.626 114.554 0.171 0.000 2.932 206 T HA 0.156 4.506 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 0.727 69.668 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 -0.384 176.156 176.519 0.034 0.000 1.136 207 W CA -1.218 56.149 57.345 0.037 0.000 1.286 207 W CB 0.487 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 3.293 123.328 119.914 0.202 0.000 2.572 208 V HA -0.057 4.063 4.120 -0.000 0.000 0.291 208 V C -0.070 176.140 176.094 0.194 0.000 1.039 208 V CA -0.355 62.028 62.300 0.139 0.000 1.055 208 V CB -0.200 31.675 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.129 123.628 120.400 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 -0.123 53.990 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 1.739 122.355 120.500 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 1.443 57.642 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 0.278 177.577 177.300 -0.001 0.000 1.153 211 P CA 1.179 64.329 63.100 0.084 0.000 0.777 211 P CB 0.084 31.828 31.700 0.073 0.000 0.794 212 F N -1.162 118.847 119.950 0.099 0.000 2.727 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 212 F C 1.198 177.106 175.800 0.181 0.000 1.097 212 F CA -0.339 57.742 58.000 0.136 0.000 1.330 212 F CB 0.063 39.139 39.000 0.127 0.000 1.084 212 F HN -0.387 nan 8.300 nan 0.000 0.578 213 R N 2.583 123.242 120.500 0.266 0.000 2.401 213 R HA 0.142 4.482 4.340 -0.000 0.000 0.299 213 R C -2.297 174.109 176.300 0.176 0.000 1.064 213 R CA -1.488 54.725 56.100 0.187 0.000 1.000 213 R CB -0.071 30.317 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 -0.253 62.953 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 0.631 123.512 122.820 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 1.705 53.784 52.037 0.070 0.000 0.628 215 A CB -0.932 18.107 19.000 0.066 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.535 121.313 122.820 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 -0.223 51.828 52.037 0.023 0.000 0.766 216 A CB 0.812 19.828 19.000 0.027 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.091 121.995 119.914 -0.018 0.000 2.434 217 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 217 V C -0.520 175.540 176.094 -0.058 0.000 1.005 217 V CA 0.328 62.603 62.300 -0.040 0.000 1.089 217 V CB 0.163 31.972 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.059 124.794 119.800 -0.110 0.000 2.303 218 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 218 Q C -0.165 175.787 176.000 -0.080 0.000 0.941 218 Q CA -0.082 55.645 55.803 -0.126 0.000 0.931 218 Q CB 1.626 30.196 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 4.838 4.470 -0.000 0.000 0.295 219 S C 0.145 174.760 174.600 0.026 0.000 1.113 219 S CA -0.472 57.750 58.200 0.037 0.000 1.064 219 S CB 0.054 63.200 63.200 -0.090 0.000 0.990 219 S HN 0.357 nan 8.310 nan 0.000 0.502 220 L N 3.992 125.277 121.223 0.104 0.000 2.265 220 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 220 L C -0.264 176.679 176.870 0.120 0.000 1.033 220 L CA -0.866 54.045 54.840 0.118 0.000 0.814 220 L CB 1.112 43.261 42.059 0.149 0.000 1.203 220 L HN 0.288 nan 8.230 nan 0.000 0.423 221 V N 2.659 122.557 119.914 -0.027 0.000 2.555 221 V HA 0.552 4.672 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 2.362 110.417 108.800 -1.241 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 -1.804 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 55.288 56.048 -0.307 0.000 1.160 223 H CB 1.950 31.618 29.762 -0.155 0.000 1.820 223 H HN 0.234 nan 8.280 nan 0.000 0.547 224 F N 2.305 121.989 119.950 -0.444 0.000 2.404 224 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 224 F C 1.043 176.673 175.800 -0.283 0.000 1.120 224 F CA -0.376 57.482 58.000 -0.236 0.000 1.144 224 F CB 0.883 39.790 39.000 -0.155 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.893 125.789 122.820 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 0.566 52.701 52.037 0.164 0.000 0.757 225 A CB -0.782 18.310 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 0.270 175.232 174.900 0.103 0.000 0.994 226 G CA 0.823 45.994 45.100 0.117 0.000 0.698 226 G HN 0.996 nan 8.290 nan 0.000 0.521 227 R N -0.940 119.633 120.500 0.123 0.000 2.905 227 R HA 0.542 4.882 4.340 -0.000 0.000 0.260 227 R C -0.194 176.213 176.300 0.178 0.000 1.086 227 R CA -0.285 55.868 56.100 0.089 0.000 0.978 227 R CB 0.732 31.046 30.300 0.024 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.186 119.304 120.400 0.150 0.000 2.424 228 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 228 D C -0.171 176.245 176.300 0.193 0.000 1.150 228 D CA -0.207 53.916 54.000 0.205 0.000 0.831 228 D CB 0.351 41.224 40.800 0.122 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.624 113.024 114.554 0.156 0.000 2.867 229 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 229 T C 0.234 175.126 174.700 0.320 0.000 1.000 229 T CA -0.673 61.545 62.100 0.196 0.000 1.042 229 T CB 1.912 70.842 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.533 117.437 115.700 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 64.573 63.200 0.109 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.800 118.013 119.950 -0.229 0.000 2.711 231 F HA 0.780 5.307 4.527 -0.000 0.000 0.313 231 F C -1.010 174.596 175.800 -0.325 0.000 1.141 231 F CA -0.929 56.865 58.000 -0.342 0.000 0.941 231 F CB 1.398 40.029 39.000 -0.616 0.000 1.349 231 F HN 1.022 nan 8.300 nan 0.000 0.464 232 H N 1.498 120.357 119.070 -0.352 0.000 2.954 232 H HA 0.648 5.204 4.556 -0.000 0.000 0.361 232 H C -1.946 173.326 175.328 -0.094 0.000 1.122 232 H CA -0.916 54.960 56.048 -0.287 0.000 1.217 232 H CB 2.093 31.734 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.022 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.185 175.028 176.117 0.159 0.000 1.003 233 I CA -0.839 60.526 61.300 0.107 0.000 1.127 233 I CB 2.084 40.263 38.000 0.299 0.000 1.304 233 I HN 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.192 126.695 120.400 0.171 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.438 175.885 176.300 0.038 0.000 1.076 234 D CA 0.007 54.088 54.000 0.135 0.000 0.849 234 D CB 1.413 42.346 40.800 0.223 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.255 123.798 120.570 -0.046 0.000 2.269 235 I HA 0.108 4.278 4.170 -0.000 0.000 0.293 235 I C 0.401 176.447 176.117 -0.118 0.000 1.106 235 I CA -0.594 60.636 61.300 -0.116 0.000 1.248 235 I CB -0.044 37.842 38.000 -0.190 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.812 126.451 118.700 -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 -1.073 51.934 53.050 -0.073 0.000 0.913 236 N CB 0.516 38.956 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 0.779 178.111 177.300 0.053 0.000 1.147 237 P CA 1.024 64.138 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 -0.965 117.767 118.700 0.053 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 238 N C 1.340 176.970 175.510 0.201 0.000 1.134 238 N CA 1.110 54.246 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 0.012 108.832 108.800 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 0.036 174.688 174.900 -0.414 0.000 0.996 239 G CA 0.239 45.351 45.100 0.020 0.000 0.626 239 G HN 0.790 nan 8.290 nan 0.000 0.509 240 S N 0.359 115.485 115.700 -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 63.846 63.200 -1.243 0.000 0.884 240 S HN 0.658 nan 8.310 nan 0.000 0.506 241 I N 2.585 122.880 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.168 175.913 176.117 -0.060 0.000 0.994 241 I CA -0.394 60.811 61.300 -0.158 0.000 1.158 241 I CB 1.801 39.764 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.072 119.644 114.554 0.029 0.000 2.770 242 T HA 0.172 4.521 4.350 -0.000 0.000 0.283 242 T C -0.562 174.189 174.700 0.086 0.000 0.988 242 T CA -0.431 61.702 62.100 0.056 0.000 0.957 242 T CB 0.953 69.888 68.868 0.112 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.751 124.955 121.300 -0.159 0.000 2.216 243 W HA 0.226 4.886 4.660 -0.000 0.000 0.326 243 W C -1.320 174.966 176.519 -0.389 0.000 1.319 243 W CA -0.761 56.493 57.345 -0.151 0.000 1.213 243 W CB 0.484 29.877 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.793 125.602 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.694 176.772 176.519 -0.734 0.000 0.891 244 W CA -0.345 56.586 57.345 -0.691 0.000 2.000 244 W CB 0.332 29.325 29.460 -0.779 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.502 108.678 108.800 -1.040 0.000 2.736 245 G HA2 0.654 4.614 3.960 -0.000 0.000 0.229 245 G HA3 0.654 4.614 3.960 -0.000 0.000 0.229 245 G C -0.267 174.742 174.900 0.182 0.000 1.380 245 G CA -0.394 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 -0.486 122.567 122.820 0.388 0.000 2.351 246 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 246 A C 0.161 177.970 177.584 0.375 0.000 1.087 246 A CA -0.512 51.709 52.037 0.307 0.000 0.798 246 A CB 0.056 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 0.959 119.757 118.700 0.163 0.000 2.483 247 N HA 0.249 4.989 4.740 -0.000 0.000 0.264 247 N C -0.472 174.988 175.510 -0.083 0.000 1.197 247 N CA 0.166 53.225 53.050 0.016 0.000 0.927 247 N CB 0.441 38.898 38.487 -0.050 0.000 1.065 247 N HN 0.399 nan 8.380 nan 0.000 0.461 248 I N 1.564 122.006 120.570 -0.213 0.000 2.377 248 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 248 I C 0.482 176.456 176.117 -0.238 0.000 0.987 248 I CA -0.915 60.235 61.300 -0.250 0.000 1.185 248 I CB 1.126 38.916 38.000 -0.351 0.000 1.341 248 I HN 0.516 nan 8.210 nan 0.000 0.455 249 D N 4.826 125.112 120.400 -0.189 0.000 2.432 249 D HA 0.264 4.904 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 53.160 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 0.563 nan 8.370 nan 0.000 0.529 250 K N -0.772 119.552 120.400 -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 1.430 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 -2.406 172.235 174.700 -0.097 0.000 0.970 251 T CA -1.093 60.955 62.100 -0.086 0.000 1.168 251 T CB 0.854 69.673 68.868 -0.081 0.000 0.911 251 T HN 0.237 nan 8.240 nan 0.000 0.535 252 P HA 0.508 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 -0.629 62.431 63.100 -0.067 0.000 0.800 252 P CB 0.534 32.206 31.700 -0.047 0.000 0.945 253 I N 1.853 122.405 120.570 -0.029 0.000 2.378 253 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 253 I C 0.558 176.752 176.117 0.128 0.000 0.992 253 I CA -1.068 60.249 61.300 0.029 0.000 1.154 253 I CB 1.664 39.633 38.000 -0.052 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.448 254 A N 4.184 127.080 122.820 0.127 0.000 2.546 254 A HA 0.422 4.742 4.320 -0.000 0.000 0.243 254 A C 0.419 178.105 177.584 0.171 0.000 1.063 254 A CA 0.068 52.188 52.037 0.139 0.000 0.757 254 A CB -0.333 18.743 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.916 116.547 114.554 0.128 0.000 2.770 255 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 0.988 255 T CA -0.946 61.206 62.100 0.086 0.000 0.957 255 T CB 1.073 69.888 68.868 -0.087 0.000 0.930 255 T HN 0.671 nan 8.240 nan 0.000 0.443 256 R N 1.578 122.164 120.500 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 -0.756 55.407 56.100 0.105 0.000 0.931 256 R CB 2.098 32.462 30.300 0.107 0.000 1.206 256 R HN 1.202 nan 8.270 nan 0.000 0.474 257 G N 0.922 109.786 108.800 0.106 0.000 2.347 257 G HA2 0.021 3.981 3.960 -0.000 0.000 0.321 257 G HA3 0.021 3.981 3.960 -0.000 0.000 0.321 257 G C -1.871 173.150 174.900 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 -0.735 118.027 118.700 0.104 0.000 2.296 258 N HA 0.730 5.470 4.740 -0.000 0.000 0.294 258 N C -0.046 175.490 175.510 0.042 0.000 1.033 258 N CA 0.342 53.407 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 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.058 108.748 108.800 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 -0.908 174.007 174.900 0.024 0.000 1.432 259 G CA -0.596 44.524 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.883 116.579 115.700 -0.007 0.000 2.525 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.290 260 S C -0.646 173.935 174.600 -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 64.454 63.200 -0.149 0.000 1.027 260 S HN 1.319 nan 8.310 nan 0.000 0.500 261 Y N -0.902 119.273 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.057 173.727 175.900 -0.193 0.000 1.155 261 Y CA -1.982 55.985 58.100 -0.222 0.000 1.046 261 Y CB 0.641 39.053 38.460 -0.080 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.373 122.370 119.950 0.080 0.000 2.422 262 F HA 0.539 5.066 4.527 -0.000 0.000 0.333 262 F C 0.908 176.772 175.800 0.107 0.000 1.095 262 F CA -1.114 56.882 58.000 -0.007 0.000 1.038 262 F CB 1.432 40.438 39.000 0.010 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.770 121.471 120.570 0.218 0.000 2.296 263 I HA -0.073 4.096 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 0.644 62.054 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