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 2x53_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 2.837 123.400 120.570 -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 0.967 38.940 38.000 -0.046 0.000 1.371 3 I HN 0.166 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 -0.798 175.519 176.600 -0.472 0.000 1.075 4 K CA -0.392 55.760 56.287 -0.225 0.000 0.936 4 K CB 0.925 33.374 32.500 -0.086 0.000 1.228 4 K HN 0.580 nan 8.250 nan 0.000 0.454 5 N N 1.881 120.278 118.700 -0.505 0.000 2.518 5 N HA 0.297 5.036 4.740 -0.000 0.000 0.283 5 N C 0.174 175.280 175.510 -0.674 0.000 1.119 5 N CA -0.220 52.516 53.050 -0.523 0.000 0.983 5 N CB 0.698 38.639 38.487 -0.909 0.000 1.139 5 N HN 0.345 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 -0.249 57.811 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 2.759 117.322 114.554 0.014 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 62.533 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 0.035 119.964 119.950 -0.035 0.000 2.626 8 F HA 0.510 5.037 4.527 -0.000 0.000 0.311 8 F C -0.245 175.668 175.800 0.187 0.000 1.088 8 F CA -2.179 55.799 58.000 -0.037 0.000 0.949 8 F CB 1.227 39.991 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 0.453 4.980 4.527 -0.000 0.000 0.360 9 F C 0.007 176.022 175.800 0.360 0.000 1.101 9 F CA -0.190 57.967 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 8.708 124.236 115.700 -0.287 0.000 2.434 10 S HA 0.251 4.721 4.470 -0.000 0.000 0.318 10 S C -1.800 172.246 174.600 -0.922 0.000 1.062 10 S CA -0.894 57.033 58.200 -0.455 0.000 1.116 10 S CB 1.200 64.290 63.200 -0.183 0.000 0.977 10 S HN 0.544 nan 8.310 nan 0.000 0.480 11 P HA -0.068 nan 4.420 nan 0.000 0.215 11 P C 0.686 177.823 177.300 -0.271 0.000 1.157 11 P CA 1.099 63.776 63.100 -0.705 0.000 0.868 11 P CB 0.144 31.641 31.700 -0.339 0.000 0.788 12 N N -1.402 117.160 118.700 -0.231 0.000 2.268 12 N HA 0.062 4.802 4.740 -0.000 0.000 0.204 12 N C -0.208 175.232 175.510 -0.115 0.000 1.124 12 N CA 0.268 53.239 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 -0.680 114.935 115.700 -0.140 0.000 3.587 13 S HA -0.149 4.321 4.470 -0.000 0.000 0.337 13 S C 1.168 175.717 174.600 -0.084 0.000 1.119 13 S CA 1.378 59.527 58.200 -0.084 0.000 0.976 13 S CB -1.850 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 -4.155 110.315 114.554 -0.141 0.000 3.074 14 T HA 0.269 4.618 4.350 -0.000 0.000 0.258 14 T C 1.066 175.634 174.700 -0.220 0.000 0.891 14 T CA 0.315 62.334 62.100 -0.135 0.000 0.867 14 T CB 0.094 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 1.762 121.740 120.200 -0.371 0.000 2.033 15 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 15 E C -0.381 175.687 176.600 -0.886 0.000 1.011 15 E CA 1.478 57.434 56.400 -0.739 0.000 0.815 15 E CB -0.231 28.866 29.700 -1.006 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.550 120.461 119.950 -0.064 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.249 173.586 175.800 0.059 0.000 1.180 16 F CA -2.711 55.271 58.000 -0.030 0.000 1.209 16 F CB 0.785 39.782 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 -0.326 62.890 63.100 0.193 0.000 0.781 17 P CB 2.042 33.810 31.700 0.112 0.000 0.903 18 V N 4.107 124.187 119.914 0.277 0.000 2.350 18 V HA 0.648 4.768 4.120 -0.000 0.000 0.276 18 V C 0.474 176.604 176.094 0.060 0.000 1.028 18 V CA -0.116 62.318 62.300 0.223 0.000 0.860 18 V CB 0.596 32.525 31.823 0.177 0.000 0.990 18 V HN 0.721 nan 8.190 nan 0.000 0.453 19 G N 4.089 112.880 108.800 -0.016 0.000 2.547 19 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 19 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 19 G C 1.059 175.919 174.900 -0.067 0.000 1.211 19 G CA 0.178 45.263 45.100 -0.025 0.000 0.950 19 G HN 1.164 nan 8.290 nan 0.000 0.504 20 S N 0.121 115.810 115.700 -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 1.594 59.796 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 2.838 121.513 118.700 -0.041 0.000 2.216 21 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 21 N C 1.159 176.591 175.510 -0.131 0.000 1.017 21 N CA 1.563 54.588 53.050 -0.042 0.000 0.861 21 N CB -1.229 37.248 38.487 -0.016 0.000 0.986 21 N HN 0.629 nan 8.380 nan 0.000 0.428 22 N N 0.622 119.166 118.700 -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 1.321 54.078 53.050 -0.488 0.000 0.852 22 N CB -0.097 37.789 38.487 -1.002 0.000 0.998 22 N HN 0.175 nan 8.380 nan 0.000 0.424 23 D N -0.181 119.996 120.400 -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 0.724 54.405 54.000 -0.531 0.000 0.835 23 D CB -0.542 40.012 40.800 -0.409 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.602 109.284 108.800 -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 -0.050 0.000 1.168 24 G CA 0.743 45.836 45.100 -0.012 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.502 119.839 120.400 -0.099 0.000 2.097 25 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 25 K C 2.379 178.912 176.600 -0.111 0.000 1.050 25 K CA 0.836 57.075 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 4.146 4.340 -0.000 0.000 0.208 26 L C 1.887 178.684 176.870 -0.122 0.000 1.073 26 L CA 1.785 56.494 54.840 -0.219 0.000 0.745 26 L CB -0.564 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 -0.600 119.670 120.300 -0.049 0.000 2.224 27 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 27 Y C 2.546 178.413 175.900 -0.055 0.000 1.146 27 Y CA 1.459 59.531 58.100 -0.046 0.000 1.182 27 Y CB -0.902 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 -1.110 118.529 119.600 0.064 0.000 2.086 28 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 28 M C 2.129 178.416 176.300 -0.022 0.000 1.067 28 M CA 1.837 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 0.243 nan 8.290 nan 0.000 0.407 29 M N -0.248 119.342 119.600 -0.017 0.000 2.229 29 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 29 M C 1.963 178.264 176.300 0.001 0.000 1.063 29 M CA 1.354 56.647 55.300 -0.012 0.000 1.114 29 M CB -0.350 32.242 32.600 -0.013 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.190 120.044 121.223 0.019 0.000 2.027 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 30 L C 2.630 179.508 176.870 0.014 0.000 1.074 30 L CA 1.435 56.291 54.840 0.026 0.000 0.745 30 L CB -0.800 41.295 42.059 0.060 0.000 0.898 30 L HN 0.263 nan 8.230 nan 0.000 0.433 31 T N -1.078 113.484 114.554 0.012 0.000 3.043 31 T HA 0.114 4.463 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 0.752 62.849 62.100 -0.004 0.000 1.127 31 T CB -0.211 68.650 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 -0.198 174.687 174.900 -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 -0.914 118.661 119.600 -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 -1.031 54.233 55.300 -0.059 0.000 0.871 33 M CB 2.029 34.593 32.600 -0.061 0.000 1.740 33 M HN 0.140 nan 8.290 nan 0.000 0.464 34 D N 0.417 120.764 120.400 -0.087 0.000 2.616 34 D HA 0.261 4.900 4.640 -0.000 0.000 0.260 34 D C -0.123 176.086 176.300 -0.150 0.000 1.158 34 D CA -0.422 53.515 54.000 -0.106 0.000 1.085 34 D CB 0.185 40.997 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 1.948 177.882 175.900 0.055 0.000 1.177 35 Y CA 0.133 58.262 58.100 0.048 0.000 1.305 35 Y CB 0.081 38.566 38.460 0.042 0.000 1.047 35 Y HN 0.073 nan 8.280 nan 0.000 0.522 36 R N -1.348 119.243 120.500 0.152 0.000 2.308 36 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 36 R C 0.633 176.986 176.300 0.089 0.000 0.898 36 R CA 0.341 56.512 56.100 0.118 0.000 1.046 36 R CB 0.532 30.890 30.300 0.096 0.000 1.026 36 R HN -0.001 nan 8.270 nan 0.000 0.512 37 T N 0.562 115.153 114.554 0.061 0.000 2.930 37 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 37 T C -0.785 173.933 174.700 0.030 0.000 1.052 37 T CA -0.808 61.317 62.100 0.042 0.000 1.017 37 T CB 1.190 70.070 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 -1.208 174.877 176.117 -0.052 0.000 1.103 38 I CA -1.388 59.903 61.300 -0.015 0.000 0.985 38 I CB 1.866 39.861 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 -0.802 175.382 176.300 -0.193 0.000 1.066 39 R CA -0.520 55.510 56.100 -0.117 0.000 0.923 39 R CB 1.430 31.674 30.300 -0.092 0.000 1.156 39 R HN 0.677 nan 8.270 nan 0.000 0.513 40 R N 2.411 122.793 120.500 -0.195 0.000 2.621 40 R HA 0.466 4.806 4.340 -0.000 0.000 0.292 40 R C -1.238 174.887 176.300 -0.291 0.000 0.969 40 R CA -0.705 55.233 56.100 -0.270 0.000 0.887 40 R CB 1.748 31.921 30.300 -0.213 0.000 1.180 40 R HN 0.335 nan 8.270 nan 0.000 0.450 41 K N 2.470 122.614 120.400 -0.427 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.624 174.550 176.600 -0.711 0.000 0.958 41 K CA -0.443 55.475 56.287 -0.615 0.000 0.806 41 K CB 1.415 33.362 32.500 -0.921 0.000 1.194 41 K HN 0.460 nan 8.250 nan 0.000 0.434 42 D N 4.928 125.058 120.400 -0.449 0.000 2.441 42 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 42 D C 0.291 176.458 176.300 -0.222 0.000 1.156 42 D CA -0.054 53.793 54.000 -0.254 0.000 0.896 42 D CB 0.352 41.110 40.800 -0.070 0.000 1.028 42 D HN 0.628 nan 8.370 nan 0.000 0.509 43 W N 1.848 123.156 121.300 0.013 0.000 2.388 43 W HA -0.135 4.525 4.660 -0.000 0.000 0.294 43 W C 1.237 177.764 176.519 0.014 0.000 1.212 43 W CA 0.099 57.450 57.345 0.010 0.000 1.271 43 W CB 0.124 29.589 29.460 0.008 0.000 1.126 43 W HN 0.215 nan 8.180 nan 0.000 0.535 44 S N -0.839 114.993 115.700 0.220 0.000 2.594 44 S HA 0.449 4.919 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 -0.969 57.311 58.200 0.133 0.000 1.011 44 S CB 1.722 64.997 63.200 0.126 0.000 1.016 44 S HN -0.033 nan 8.310 nan 0.000 0.485 45 S N 3.618 119.349 115.700 0.053 0.000 2.575 45 S HA 0.230 4.700 4.470 -0.000 0.000 0.295 45 S C -2.283 172.326 174.600 0.016 0.000 1.267 45 S CA -0.562 57.655 58.200 0.028 0.000 1.074 45 S CB -0.501 62.706 63.200 0.013 0.000 0.829 45 S HN 0.614 nan 8.310 nan 0.000 0.497 46 P HA 0.215 nan 4.420 nan 0.000 0.271 46 P C -0.868 176.372 177.300 -0.099 0.000 1.216 46 P CA -0.197 62.856 63.100 -0.078 0.000 0.776 46 P CB 0.363 31.933 31.700 -0.217 0.000 0.881 47 L N 3.596 124.761 121.223 -0.097 0.000 2.312 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 47 L C 0.642 177.451 176.870 -0.102 0.000 1.070 47 L CA -0.292 54.503 54.840 -0.076 0.000 0.805 47 L CB 0.565 42.599 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.052 120.703 118.700 -0.082 0.000 2.501 48 N HA 0.305 5.045 4.740 -0.000 0.000 0.245 48 N C -1.038 174.441 175.510 -0.052 0.000 0.974 48 N CA -0.321 52.682 53.050 -0.079 0.000 0.941 48 N CB 1.870 40.311 38.487 -0.077 0.000 1.122 48 N HN 0.506 nan 8.380 nan 0.000 0.507 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 0.713 175.398 174.700 -0.025 0.000 0.999 49 T CA -0.300 61.782 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 0.711 nan 8.240 nan 0.000 0.444 50 A N 3.337 126.144 122.820 -0.022 0.000 5.584 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.303 50 A C 0.555 178.126 177.584 -0.021 0.000 1.923 50 A CA 0.639 52.665 52.037 -0.018 0.000 0.717 50 A CB -1.458 17.535 19.000 -0.012 0.000 1.281 50 A HN 0.793 nan 8.150 nan 0.000 0.379 51 L N 1.626 122.840 121.223 -0.015 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 54.804 54.840 -0.015 0.000 1.233 51 L CB -0.939 41.115 42.059 -0.009 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.045 118.641 118.700 -0.024 0.000 2.308 52 N HA 0.340 5.080 4.740 -0.000 0.000 0.283 52 N C -1.542 173.934 175.510 -0.055 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.024 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.012 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.667 121.535 119.914 -0.076 0.000 2.407 53 V HA 0.281 4.401 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 61.762 62.300 -0.181 0.000 0.842 53 V CB 1.493 33.161 31.823 -0.258 0.000 0.996 53 V HN 0.648 nan 8.190 nan 0.000 0.426 54 Q N 5.541 125.220 119.800 -0.202 0.000 2.314 54 Q HA 0.371 4.711 4.340 -0.000 0.000 0.259 54 Q C -1.669 174.226 176.000 -0.175 0.000 0.951 54 Q CA -0.646 55.092 55.803 -0.109 0.000 0.909 54 Q CB 1.122 29.840 28.738 -0.034 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.422 123.758 120.300 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 0.597 39.105 38.460 0.081 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.155 113.479 114.554 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 1.726 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 0.823 119.623 118.700 0.167 0.000 2.747 57 N HA 0.290 5.030 4.740 -0.000 0.000 0.262 57 N C -2.133 173.505 175.510 0.214 0.000 1.261 57 N CA -0.332 52.844 53.050 0.210 0.000 0.809 57 N CB 1.540 40.172 38.487 0.242 0.000 1.450 57 N HN 0.280 nan 8.380 nan 0.000 0.560 58 T N 1.268 115.894 114.554 0.119 0.000 2.937 58 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 58 T C -0.703 173.897 174.700 -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 3.119 118.685 115.700 -0.223 0.000 2.508 59 S HA 0.679 5.149 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 57.325 58.200 -0.318 0.000 1.070 59 S CB 0.424 63.691 63.200 0.112 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.969 122.973 120.570 -0.942 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.017 174.485 176.117 -1.024 0.000 1.056 60 I CA -0.571 60.121 61.300 -1.013 0.000 1.057 60 I CB 1.823 39.113 38.000 -1.184 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.741 126.029 120.570 -0.471 0.000 2.388 61 I HA 0.510 4.680 4.170 -0.000 0.000 0.281 61 I C 0.109 176.163 176.117 -0.106 0.000 1.046 61 I CA -0.265 60.910 61.300 -0.207 0.000 1.187 61 I CB 1.138 39.105 38.000 -0.054 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.252 127.080 122.820 0.014 0.000 2.287 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 62 A C 0.951 178.626 177.584 0.152 0.000 1.220 62 A CA -0.072 52.040 52.037 0.124 0.000 0.835 62 A CB 0.800 19.958 19.000 0.262 0.000 1.180 62 A HN 1.053 nan 8.150 nan 0.000 0.500 63 G N 1.422 110.267 108.800 0.075 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 1.519 176.434 174.900 0.024 0.000 1.036 63 G CA 1.078 46.194 45.100 0.027 0.000 0.824 63 G HN 2.776 nan 8.290 nan 0.000 0.504 64 G N -1.707 107.109 108.800 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 0.385 175.410 174.900 0.208 0.000 0.983 64 G CA 0.831 45.998 45.100 0.111 0.000 0.676 64 G HN 1.081 nan 8.290 nan 0.000 0.528 65 R N -0.389 120.224 120.500 0.189 0.000 2.265 65 R HA 0.441 4.781 4.340 -0.000 0.000 0.328 65 R C -0.551 175.900 176.300 0.251 0.000 0.969 65 R CA -1.058 55.187 56.100 0.241 0.000 0.832 65 R CB 0.855 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 4.669 125.019 120.300 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 0.111 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 2.135 121.679 119.950 -0.678 0.000 2.641 67 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 67 F C -1.679 173.743 175.800 -0.631 0.000 1.105 67 F CA -1.237 56.460 58.000 -0.506 0.000 0.964 67 F CB 1.274 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 3.101 123.182 120.200 -0.198 0.000 2.183 68 E HA 0.537 4.887 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 2.782 32.459 29.700 -0.038 0.000 1.140 68 E HN 0.646 nan 8.360 nan 0.000 0.402 69 L N 4.376 125.601 121.223 0.004 0.000 2.272 69 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 69 L C -0.558 176.369 176.870 0.095 0.000 1.045 69 L CA -0.404 54.470 54.840 0.056 0.000 0.842 69 L CB 0.065 42.132 42.059 0.012 0.000 1.224 69 L HN 0.346 nan 8.230 nan 0.000 0.430 70 L N 4.366 125.643 121.223 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 -0.539 54.355 54.840 0.090 0.000 0.867 70 L CB 0.547 42.647 42.059 0.069 0.000 1.244 70 L HN 0.638 nan 8.230 nan 0.000 0.433 71 N N 0.926 119.687 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.148 175.420 175.510 0.096 0.000 1.083 71 N CA 0.646 53.749 53.050 0.088 0.000 0.703 71 N CB -0.857 37.666 38.487 0.060 0.000 1.005 71 N HN 0.625 nan 8.380 nan 0.000 0.550 72 E N 0.676 120.959 120.200 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 -0.209 56.281 56.400 0.150 0.000 0.843 72 E CB 0.477 30.270 29.700 0.155 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.348 117.974 114.554 0.119 0.000 2.845 73 T HA 0.406 4.756 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 1.384 70.278 68.868 0.044 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.620 122.601 119.914 0.111 0.000 2.444 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 74 V C 0.033 176.164 176.094 0.062 0.000 1.022 74 V CA -0.943 61.425 62.300 0.112 0.000 0.850 74 V CB 0.970 32.904 31.823 0.184 0.000 0.992 74 V HN 1.175 nan 8.190 nan 0.000 0.426 75 A N 7.212 130.062 122.820 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 52.178 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 0.963 122.194 121.223 0.014 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.342 177.218 176.870 0.010 0.000 1.011 76 L CA -0.795 54.050 54.840 0.010 0.000 0.818 76 L CB 1.731 43.785 42.059 -0.008 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.310 120.717 120.400 0.012 0.000 2.183 77 K HA 0.447 4.767 4.320 -0.000 0.000 0.274 77 K C -0.036 176.567 176.600 0.005 0.000 1.009 77 K CA -0.490 55.806 56.287 0.013 0.000 0.888 77 K CB 1.386 33.901 32.500 0.024 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.047 111.850 108.800 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 -0.314 174.587 174.900 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 0.138 120.535 120.400 -0.004 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.326 176.626 176.300 0.001 0.000 1.149 79 D CA 1.573 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.029 39.771 40.800 -0.001 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.868 114.832 115.700 -0.000 0.000 2.632 80 S HA 0.533 5.003 4.470 -0.000 0.000 0.289 80 S C 0.066 174.662 174.600 -0.007 0.000 1.115 80 S CA -0.753 57.453 58.200 0.010 0.000 0.889 80 S CB 3.059 66.275 63.200 0.025 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.423 123.340 119.914 0.004 0.000 2.322 81 V HA 0.248 4.368 4.120 -0.000 0.000 0.258 81 V C -0.073 175.982 176.094 -0.066 0.000 1.074 81 V CA -0.621 61.639 62.300 -0.066 0.000 0.909 81 V CB -0.289 31.507 31.823 -0.046 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.058 122.688 118.700 -0.116 0.000 2.422 82 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 82 N C -0.952 174.446 175.510 -0.188 0.000 1.063 82 N CA -0.160 52.859 53.050 -0.051 0.000 0.959 82 N CB 1.286 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 2.691 122.966 120.300 -0.042 0.000 2.504 83 Y HA 0.267 4.816 4.550 -0.000 0.000 0.339 83 Y C 0.537 176.307 175.900 -0.217 0.000 0.974 83 Y CA -0.867 57.152 58.100 -0.136 0.000 1.232 83 Y CB 0.537 38.977 38.460 -0.034 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.058 124.448 120.570 -0.300 0.000 2.452 84 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 84 I C -0.013 175.747 176.117 -0.596 0.000 1.079 84 I CA -0.278 60.792 61.300 -0.384 0.000 1.387 84 I CB -0.479 37.217 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 -0.081 175.420 175.328 0.287 0.000 1.152 85 H CA -0.635 55.478 56.048 0.109 0.000 1.202 85 H CB 1.839 31.652 29.762 0.084 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.967 126.075 122.820 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 0.168 0.000 1.327 86 A CA -0.891 51.334 52.037 0.313 0.000 0.917 86 A CB -0.064 19.150 19.000 0.356 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.779 121.513 118.700 0.057 0.000 2.444 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 87 N C -1.063 174.412 175.510 -0.058 0.000 0.974 87 N CA -0.028 53.032 53.050 0.017 0.000 0.933 87 N CB 1.684 40.180 38.487 0.015 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.044 121.596 120.570 -0.031 0.000 2.355 88 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 88 I C -0.312 175.791 176.117 -0.023 0.000 0.999 88 I CA -0.574 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 6.333 126.712 120.400 -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 2.033 123.251 121.223 -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 1.546 56.385 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 -3.816 110.734 114.554 -0.006 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.280 175.977 174.700 -0.006 0.000 1.057 91 T CA 0.535 62.632 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 1.770 121.563 119.800 -0.011 0.000 2.815 92 Q HA 0.188 4.528 4.340 -0.000 0.000 0.235 92 Q C 1.228 177.221 176.000 -0.012 0.000 1.354 92 Q CA 0.085 55.880 55.803 -0.013 0.000 0.953 92 Q CB 0.278 29.005 28.738 -0.019 0.000 1.613 92 Q HN 0.434 nan 8.270 nan 0.000 0.572 93 T N 0.384 114.935 114.554 -0.005 0.000 2.803 93 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 93 T C 1.545 176.245 174.700 -0.001 0.000 1.052 93 T CA 1.555 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 1.299 124.117 122.820 -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 0.873 52.909 52.037 -0.003 0.000 0.614 94 A CB 0.014 19.012 19.000 -0.002 0.000 0.826 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 N N -0.661 118.028 118.700 -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 -0.875 52.156 53.050 -0.032 0.000 0.790 95 N CB 1.732 40.202 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 -0.129 0.000 1.152 96 P CA 0.717 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 0.954 32.291 31.823 -0.810 0.000 0.986 97 V HN 0.149 nan 8.190 nan 0.000 0.467 98 S N 5.393 120.988 115.700 -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 2.294 123.540 121.223 0.037 0.000 2.334 99 L HA 0.824 5.164 4.340 -0.000 0.000 0.272 99 L C -0.154 176.787 176.870 0.119 0.000 1.020 99 L CA -0.577 54.336 54.840 0.121 0.000 0.812 99 L CB 2.075 44.237 42.059 0.172 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.793 116.585 115.700 0.153 0.000 2.566 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 100 S C -0.850 173.843 174.600 0.156 0.000 1.157 100 S CA -0.824 57.453 58.200 0.129 0.000 0.938 100 S CB 1.788 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 2.684 125.575 122.820 0.119 0.000 2.269 101 A HA 0.706 5.026 4.320 -0.000 0.000 0.302 101 A C 0.084 177.748 177.584 0.133 0.000 1.266 101 A CA -0.445 51.658 52.037 0.110 0.000 0.894 101 A CB 0.134 19.175 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 0.394 4.744 4.350 -0.000 0.000 0.260 102 E C 0.994 177.724 176.600 0.216 0.000 0.944 102 E CA -0.081 56.430 56.400 0.185 0.000 0.815 102 E CB 1.457 31.252 29.700 0.157 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.489 113.144 114.554 0.132 0.000 2.777 103 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 103 T C 0.756 175.523 174.700 0.113 0.000 1.040 103 T CA 0.717 62.890 62.100 0.123 0.000 1.141 103 T CB 0.062 68.959 68.868 0.049 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.749 123.524 122.820 -0.075 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.687 176.574 177.584 -0.537 0.000 1.143 104 A CA -0.879 50.855 52.037 -0.506 0.000 0.728 104 A CB 0.880 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 1.747 119.958 118.700 -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 0.073 52.992 53.050 -0.217 0.000 0.992 105 N CB -0.258 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 1.434 120.192 118.700 0.096 0.000 2.575 106 N HA 0.019 4.759 4.740 -0.000 0.000 0.275 106 N C -0.591 174.895 175.510 -0.041 0.000 1.202 106 N CA -0.019 52.970 53.050 -0.101 0.000 0.945 106 N CB 0.214 38.534 38.487 -0.278 0.000 1.247 106 N HN 0.232 nan 8.380 nan 0.000 0.510 107 S N 1.526 117.301 115.700 0.124 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.442 176.081 174.600 0.064 0.000 1.259 107 S CA -0.526 57.755 58.200 0.135 0.000 1.061 107 S CB 0.546 63.839 63.200 0.155 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.699 121.430 118.700 0.052 0.000 2.387 108 N HA 0.147 4.887 4.740 -0.000 0.000 0.176 108 N C 1.056 176.589 175.510 0.039 0.000 1.022 108 N CA 0.634 53.699 53.050 0.025 0.000 0.883 108 N CB -0.601 37.885 38.487 -0.001 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.189 108.655 108.800 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 -0.430 174.465 174.900 -0.009 0.000 1.062 109 G CA 0.194 45.358 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.963 120.836 119.914 -0.068 0.000 2.529 110 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 110 V C 0.918 176.718 176.094 -0.490 0.000 1.028 110 V CA -0.022 62.167 62.300 -0.186 0.000 1.074 110 V CB 1.497 33.260 31.823 -0.100 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.046 125.066 120.400 -0.633 0.000 2.455 111 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 111 D C 1.227 177.257 176.300 -0.449 0.000 1.224 111 D CA -0.124 53.281 54.000 -0.991 0.000 0.999 111 D CB 0.488 40.954 40.800 -0.557 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.371 120.754 120.570 -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 0.397 61.661 61.300 -0.060 0.000 1.438 112 I CB -0.159 37.857 38.000 0.027 0.000 1.085 112 I HN 0.018 nan 8.210 nan 0.000 0.427 113 N N 1.811 120.569 118.700 0.095 0.000 2.216 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.426 176.967 175.510 0.051 0.000 1.017 113 N CA 1.322 54.436 53.050 0.107 0.000 0.861 113 N CB -0.367 38.231 38.487 0.186 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.103 118.615 118.700 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 53.553 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 -0.096 108.679 108.800 -0.042 0.000 3.107 115 G HA2 0.544 4.504 3.960 -0.000 0.000 0.232 115 G HA3 0.544 4.504 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 44.884 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.898 113.777 115.700 -0.041 0.000 2.719 116 S HA 0.864 5.334 4.470 -0.000 0.000 0.285 116 S C 0.418 174.991 174.600 -0.046 0.000 1.137 116 S CA 0.445 58.624 58.200 -0.034 0.000 1.012 116 S CB 1.177 64.363 63.200 -0.023 0.000 1.134 116 S HN 2.075 nan 8.310 nan 0.000 0.544 117 G N -0.792 107.987 108.800 -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 -1.582 173.300 174.900 -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 0.654 120.552 119.914 -0.027 0.000 2.370 118 V HA 0.602 4.722 4.120 -0.000 0.000 0.283 118 V C 0.364 176.452 176.094 -0.009 0.000 1.023 118 V CA -0.635 61.655 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 0.997 nan 8.190 nan 0.000 0.443 119 L N 6.440 127.670 121.223 0.012 0.000 2.290 119 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 119 L C -0.068 176.844 176.870 0.069 0.000 1.078 119 L CA 0.348 55.217 54.840 0.048 0.000 0.815 119 L CB 0.488 42.605 42.059 0.098 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.486 124.933 120.400 0.078 0.000 2.292 120 K HA 0.731 5.051 4.320 -0.000 0.000 0.257 120 K C -1.690 175.030 176.600 0.199 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 -1.091 175.179 176.094 0.293 0.000 1.115 121 V CA -0.831 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 7.005 126.372 119.300 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 0.418 59.286 59.018 -0.250 0.000 2.007 122 C CB -0.347 27.163 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 0.086 175.849 175.800 -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 -0.087 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.852 120.910 120.400 -0.569 0.000 2.819 124 D HA 0.520 5.160 4.640 -0.000 0.000 0.232 124 D C -1.217 174.876 176.300 -0.345 0.000 1.160 124 D CA -0.311 53.491 54.000 -0.329 0.000 0.858 124 D CB 2.767 43.433 40.800 -0.224 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 -0.463 175.494 176.117 -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 -0.418 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.177 124.941 119.914 -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 -0.376 61.827 62.300 -0.162 0.000 0.851 126 V CB 1.312 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 4.173 118.652 114.554 -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 -0.375 61.669 62.100 -0.094 0.000 1.030 127 T CB 0.967 69.785 68.868 -0.084 0.000 0.912 127 T HN 0.864 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 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.356 175.041 174.700 -0.025 0.000 1.045 128 T CA -0.863 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.698 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 -0.340 115.348 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 129 S C 1.609 176.202 174.600 -0.011 0.000 1.080 129 S CA -0.293 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.524 63.715 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.147 108.941 108.800 -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 1.322 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.277 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 -2.314 112.234 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.375 176.067 174.700 -0.013 0.000 1.024 131 T CA 1.109 63.203 62.100 -0.010 0.000 1.158 131 T CB 0.207 69.069 68.868 -0.010 0.000 0.867 131 T HN 0.394 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 0.566 4.526 3.960 -0.000 0.000 0.233 132 G HA3 0.566 4.526 3.960 -0.000 0.000 0.233 132 G C -1.405 173.478 174.900 -0.028 0.000 1.168 132 G CA -0.449 44.638 45.100 -0.023 0.000 0.801 132 G HN 0.343 nan 8.290 nan 0.000 0.605 133 V N 1.189 121.082 119.914 -0.035 0.000 2.509 133 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 133 V C 1.435 177.505 176.094 -0.039 0.000 1.047 133 V CA 0.470 62.744 62.300 -0.043 0.000 0.952 133 V CB 1.071 32.861 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.150 114.680 114.554 -0.040 0.000 2.988 134 T HA 0.157 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 0.593 62.672 62.100 -0.035 0.000 1.155 134 T CB 0.233 69.083 68.868 -0.030 0.000 0.872 134 T HN 0.793 nan 8.240 nan 0.000 0.440 135 S N 0.081 115.752 115.700 -0.048 0.000 2.556 135 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 135 S C -1.307 173.254 174.600 -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 65.266 63.200 -0.045 0.000 1.114 135 S HN 0.269 nan 8.310 nan 0.000 0.468 136 T N 1.878 116.395 114.554 -0.061 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.104 173.561 174.700 -0.059 0.000 0.993 136 T CA -0.706 61.353 62.100 -0.069 0.000 0.975 136 T CB 1.389 70.221 68.868 -0.059 0.000 0.981 136 T HN 0.720 nan 8.240 nan 0.000 0.439 137 K N 4.130 124.484 120.400 -0.075 0.000 2.502 137 K HA 0.512 4.832 4.320 -0.000 0.000 0.254 137 K C -2.933 173.631 176.600 -0.059 0.000 0.947 137 K CA -2.222 54.028 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 -0.155 177.141 177.300 -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 1.669 122.243 120.570 0.006 0.000 2.692 139 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 139 I C 1.042 177.171 176.117 0.021 0.000 1.159 139 I CA -0.184 61.127 61.300 0.018 0.000 1.423 139 I CB 0.727 38.747 38.000 0.033 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.229 127.153 119.914 0.017 0.000 2.763 140 V HA -0.047 4.073 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 -0.000 62.305 62.300 0.010 0.000 1.138 140 V CB 0.775 32.604 31.823 0.010 0.000 0.940 140 V HN 0.727 nan 8.190 nan 0.000 0.489 141 Q N 4.158 123.956 119.800 -0.003 0.000 2.509 141 Q HA 0.283 4.623 4.340 -0.000 0.000 0.230 141 Q C -0.279 175.716 176.000 -0.009 0.000 1.089 141 Q CA -0.278 55.519 55.803 -0.010 0.000 0.901 141 Q CB 0.887 29.609 28.738 -0.027 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.529 116.082 114.554 -0.002 0.000 2.817 142 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 142 T C 0.288 174.983 174.700 -0.007 0.000 0.958 142 T CA 0.124 62.224 62.100 -0.001 0.000 1.157 142 T CB 0.408 69.281 68.868 0.007 0.000 0.898 142 T HN 0.263 nan 8.240 nan 0.000 0.536 143 S N 3.386 119.081 115.700 -0.008 0.000 2.475 143 S HA 0.244 4.714 4.470 -0.000 0.000 0.249 143 S C 0.400 174.996 174.600 -0.006 0.000 1.298 143 S CA -0.820 57.374 58.200 -0.010 0.000 1.125 143 S CB 0.396 63.589 63.200 -0.012 0.000 1.054 143 S HN 0.697 nan 8.310 nan 0.000 0.484 144 T N 4.483 119.033 114.554 -0.006 0.000 2.752 144 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 144 T C -0.023 174.675 174.700 -0.003 0.000 0.923 144 T CA 0.029 62.128 62.100 -0.002 0.000 1.112 144 T CB -0.125 68.744 68.868 0.001 0.000 0.884 144 T HN 0.339 nan 8.240 nan 0.000 0.525 145 L N 2.336 123.559 121.223 -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 2.031 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 -0.541 119.859 120.400 0.000 0.000 2.527 146 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 146 D C 0.087 176.386 176.300 -0.001 0.000 1.029 146 D CA 0.806 54.807 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 -1.045 173.552 174.600 -0.005 0.000 1.118 147 S CA -0.694 57.503 58.200 -0.004 0.000 0.947 147 S CB 0.749 63.946 63.200 -0.004 0.000 1.053 147 S HN 0.100 nan 8.310 nan 0.000 0.482 148 I N 3.168 123.734 120.570 -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 2.284 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 5.296 120.990 115.700 -0.009 0.000 2.328 149 S HA 0.361 4.831 4.470 -0.000 0.000 0.204 149 S C -0.424 174.170 174.600 -0.010 0.000 1.475 149 S CA -0.396 57.798 58.200 -0.010 0.000 1.148 149 S CB 0.986 64.180 63.200 -0.009 0.000 1.077 149 S HN 0.366 nan 8.310 nan 0.000 0.479 150 V N 2.901 122.808 119.914 -0.012 0.000 2.881 150 V HA 0.467 4.587 4.120 -0.000 0.000 0.316 150 V C 0.142 176.228 176.094 -0.012 0.000 1.070 150 V CA -0.652 61.641 62.300 -0.011 0.000 0.976 150 V CB 1.933 33.750 31.823 -0.011 0.000 1.038 150 V HN 0.670 nan 8.190 nan 0.000 0.446 151 N N 2.009 120.702 118.700 -0.012 0.000 2.322 151 N HA 0.140 4.880 4.740 -0.000 0.000 0.186 151 N C -0.500 175.003 175.510 -0.012 0.000 1.037 151 N CA 0.641 53.684 53.050 -0.012 0.000 0.869 151 N CB 0.356 38.837 38.487 -0.011 0.000 1.036 151 N HN 0.720 nan 8.380 nan 0.000 0.439 152 D N -0.510 119.883 120.400 -0.011 0.000 2.490 152 D HA 0.506 5.146 4.640 -0.000 0.000 0.232 152 D C -0.827 175.468 176.300 -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 43.535 40.800 -0.009 0.000 1.431 152 D HN -0.098 nan 8.370 nan 0.000 0.483 153 M N 0.507 120.101 119.600 -0.009 0.000 2.421 153 M HA 0.468 4.948 4.480 -0.000 0.000 0.287 153 M C -1.845 174.451 176.300 -0.007 0.000 1.183 153 M CA -0.241 55.054 55.300 -0.009 0.000 0.916 153 M CB 2.367 34.961 32.600 -0.009 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.283 117.833 114.554 -0.007 0.000 2.890 154 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 154 T C -1.112 173.584 174.700 -0.006 0.000 0.993 154 T CA -0.511 61.585 62.100 -0.006 0.000 0.979 154 T CB 1.427 70.292 68.868 -0.005 0.000 0.967 154 T HN 0.427 nan 8.240 nan 0.000 0.441 155 V N 3.288 123.199 119.914 -0.005 0.000 2.435 155 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 155 V C 1.208 177.299 176.094 -0.004 0.000 1.030 155 V CA -0.499 61.798 62.300 -0.005 0.000 0.881 155 V CB 1.719 33.539 31.823 -0.004 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.301 117.998 115.700 -0.005 0.000 2.503 156 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 156 S C 1.062 175.660 174.600 -0.003 0.000 1.003 156 S CA 0.405 58.603 58.200 -0.004 0.000 0.910 156 S CB 0.540 63.736 63.200 -0.006 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.805 109.603 108.800 -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 -0.175 44.924 45.100 -0.002 0.000 0.731 157 G HN 0.427 nan 8.290 nan 0.000 0.795 158 S N -1.024 114.676 115.700 0.000 0.000 2.570 158 S HA 0.560 5.030 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 57.784 58.200 0.001 0.000 0.837 158 S CB 1.801 65.003 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 -0.743 175.374 176.117 0.000 0.000 0.994 159 I CA -0.538 60.762 61.300 -0.001 0.000 1.158 159 I CB 1.459 39.457 38.000 -0.003 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.451 160 D N 6.578 126.978 120.400 0.001 0.000 2.313 160 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 160 D C -0.535 175.765 176.300 -0.000 0.000 1.142 160 D CA -0.212 53.789 54.000 0.002 0.000 0.847 160 D CB 1.061 41.864 40.800 0.004 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.017 121.930 119.914 -0.002 0.000 2.769 161 V HA 0.732 4.852 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 59.977 62.300 -0.006 0.000 0.952 161 V CB 1.304 33.121 31.823 -0.010 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 -0.623 176.670 177.300 -0.013 0.000 1.222 162 P CA 0.099 63.194 63.100 -0.009 0.000 0.767 162 P CB 0.635 32.326 31.700 -0.015 0.000 0.801 163 V N 5.098 125.015 119.914 0.004 0.000 2.394 163 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 163 V C 0.119 176.237 176.094 0.040 0.000 1.031 163 V CA -0.330 61.980 62.300 0.016 0.000 0.881 163 V CB 1.304 33.142 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 -0.241 175.969 176.000 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 -0.302 114.436 114.554 0.306 0.000 2.856 165 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 165 T C -1.032 173.688 174.700 0.034 0.000 1.008 165 T CA -0.848 61.376 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 1.543 122.636 121.223 -0.217 0.000 2.482 166 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 166 L C -0.959 175.769 176.870 -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 0.918 nan 8.230 nan 0.000 0.406 167 T N 3.913 118.386 114.554 -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 61.727 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 3.902 123.797 119.914 -0.031 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.300 176.419 176.094 0.042 0.000 1.029 168 V CA -0.791 61.511 62.300 0.002 0.000 0.870 168 V CB 1.414 33.235 31.823 -0.003 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.980 124.210 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.223 177.870 176.600 0.079 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.084 30.814 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.474 125.346 122.820 0.088 0.000 1.958 170 A HA -0.019 4.301 4.320 -0.000 0.000 0.221 170 A C 1.221 178.859 177.584 0.091 0.000 1.178 170 A CA 1.590 53.684 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 -3.172 105.669 108.800 0.069 0.000 2.479 171 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 171 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 171 G C -0.046 174.854 174.900 -0.000 0.000 1.295 171 G CA 0.157 45.282 45.100 0.043 0.000 0.922 171 G HN 1.016 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 1.617 177.069 175.510 -0.097 0.000 0.983 172 N CA 3.377 56.369 53.050 -0.096 0.000 0.934 172 N CB -0.969 37.412 38.487 -0.176 0.000 1.115 172 N HN 2.577 nan 8.380 nan 0.000 0.593 173 G N -1.760 107.014 108.800 -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 -0.579 174.332 174.900 0.018 0.000 1.017 173 G CA -0.112 44.976 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.759 122.008 121.223 0.043 0.000 2.317 174 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 174 L C -0.120 176.832 176.870 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 4.349 124.263 119.800 0.191 0.000 2.337 175 Q HA 0.617 4.957 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 3.166 124.461 121.223 0.120 0.000 2.343 176 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 176 L C -0.497 176.400 176.870 0.045 0.000 0.996 176 L CA -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.960 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 4.415 124.264 119.800 0.082 0.000 2.465 177 Q HA 0.414 4.754 4.340 -0.000 0.000 0.237 177 Q C -1.206 174.815 176.000 0.036 0.000 1.051 177 Q CA -0.667 55.203 55.803 0.112 0.000 0.874 177 Q CB 1.210 30.139 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 0.435 4.775 4.340 -0.000 0.000 0.281 178 L C 0.316 177.281 176.870 0.158 0.000 1.070 178 L CA 0.075 54.954 54.840 0.066 0.000 0.805 178 L CB 1.661 43.745 42.059 0.043 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.519 117.182 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 -0.000 0.000 0.364 179 T C -0.312 174.455 174.700 0.113 0.000 1.161 179 T CA -0.682 61.515 62.100 0.162 0.000 1.155 179 T CB 0.440 69.358 68.868 0.083 0.000 1.060 179 T HN 0.378 nan 8.240 nan 0.000 0.513 180 K N 3.265 123.748 120.400 0.139 0.000 2.258 180 K HA 0.340 4.660 4.320 -0.000 0.000 0.284 180 K C -0.486 176.070 176.600 -0.074 0.000 1.051 180 K CA -0.425 55.806 56.287 -0.095 0.000 0.923 180 K CB 0.484 32.706 32.500 -0.463 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.358 123.713 120.400 -0.075 0.000 2.397 181 K HA 0.123 4.442 4.320 -0.000 0.000 0.253 181 K C -0.358 176.211 176.600 -0.050 0.000 0.932 181 K CA -0.764 55.496 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 2.502 121.175 118.700 -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 -0.061 0.000 1.097 182 N CA 1.207 54.231 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 -0.041 175.409 175.510 -0.100 0.000 1.115 183 N CA 1.452 54.429 53.050 -0.122 0.000 0.724 183 N CB -0.981 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 -0.458 119.894 120.400 -0.080 0.000 3.093 184 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 184 D C -0.055 176.246 176.300 0.001 0.000 1.512 184 D CA -0.219 53.766 54.000 -0.026 0.000 1.420 184 D CB 0.081 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 2.406 123.651 121.223 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 -0.012 54.815 54.840 -0.022 0.000 0.845 185 L CB 1.105 43.198 42.059 0.057 0.000 1.143 185 L HN 0.006 nan 8.230 nan 0.000 0.452 186 V N 6.859 126.532 119.914 -0.401 0.000 2.531 186 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 186 V C -0.083 175.838 176.094 -0.288 0.000 1.034 186 V CA -0.541 61.529 62.300 -0.383 0.000 0.865 186 V CB 1.590 33.074 31.823 -0.566 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.870 125.374 120.570 -0.109 0.000 2.330 187 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 187 I C -0.433 175.670 176.117 -0.024 0.000 1.001 187 I CA -0.707 60.557 61.300 -0.060 0.000 1.193 187 I CB 1.801 39.772 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 7.000 126.890 119.914 -0.040 0.000 2.407 188 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 188 V C 0.197 176.115 176.094 -0.293 0.000 1.037 188 V CA -0.696 61.525 62.300 -0.131 0.000 0.900 188 V CB 1.235 32.970 31.823 -0.147 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.645 123.977 120.500 -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 -0.590 0.000 0.968 189 R CA -0.369 55.499 56.100 -0.386 0.000 0.849 189 R CB 1.349 31.508 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.337 123.028 119.950 -0.432 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 0.067 57.901 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 0.503 120.608 119.950 0.259 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.478 176.359 175.800 0.136 0.000 1.088 191 F CA -0.986 57.112 58.000 0.163 0.000 0.949 191 F CB 1.631 40.690 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 0.147 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 -1.290 173.687 174.900 0.128 0.000 1.331 192 G CA -0.672 44.534 45.100 0.177 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.397 115.345 115.700 0.072 0.000 2.789 193 S HA 0.543 5.013 4.470 -0.000 0.000 0.286 193 S C 0.066 174.657 174.600 -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 3.766 123.648 119.914 -0.054 0.000 2.572 194 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 194 V C 0.455 176.434 176.094 -0.192 0.000 1.039 194 V CA -0.129 62.073 62.300 -0.163 0.000 1.055 194 V CB 0.820 32.460 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 -0.584 173.871 174.600 -0.243 0.000 1.134 195 S CA -1.028 57.047 58.200 -0.209 0.000 0.897 195 S CB 1.246 64.363 63.200 -0.138 0.000 1.094 195 S HN 0.874 nan 8.310 nan 0.000 0.473 196 N N -0.256 118.292 118.700 -0.254 0.000 2.610 196 N HA -0.143 4.597 4.740 -0.000 0.000 0.271 196 N C -1.257 174.049 175.510 -0.340 0.000 1.146 196 N CA 0.886 53.779 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 0.096 120.400 120.570 -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 -0.353 60.618 61.300 -0.548 0.000 1.019 197 I CB 2.023 39.561 38.000 -0.770 0.000 1.282 197 I HN 0.228 nan 8.210 nan 0.000 0.432 198 Q N 4.428 123.936 119.800 -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 30.171 28.738 -0.751 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.272 120.215 120.400 0.146 0.000 2.412 199 K HA 0.328 4.648 4.320 -0.000 0.000 0.281 199 K C 0.567 177.074 176.600 -0.155 0.000 1.027 199 K CA 0.467 56.813 56.287 0.098 0.000 0.989 199 K CB 0.246 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 2.237 110.528 108.800 -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 -0.702 173.931 174.900 -0.444 0.000 0.977 200 G CA -0.028 44.321 45.100 -1.252 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.897 121.992 121.300 -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 -0.714 56.533 57.345 -0.163 0.000 1.235 201 W CB 0.463 29.855 29.460 -0.113 0.000 1.158 201 W HN 0.208 nan 8.180 nan 0.000 0.578 202 N N 1.398 120.164 118.700 0.110 0.000 2.399 202 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 202 N C -0.212 175.376 175.510 0.130 0.000 1.272 202 N CA -0.137 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 1.514 121.168 119.600 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 2.470 118.236 115.700 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 0.857 59.125 58.200 0.114 0.000 0.999 204 S CB -0.592 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 -0.089 45.086 45.100 0.125 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.030 114.627 114.554 0.171 0.000 2.932 206 T HA 0.155 4.505 4.350 -0.000 0.000 0.312 206 T C -0.688 174.213 174.700 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 1.044 122.362 121.300 0.030 0.000 2.436 207 W HA 0.493 5.153 4.660 0.000 0.000 0.347 207 W C -0.382 176.158 176.519 0.034 0.000 1.136 207 W CA -1.216 56.151 57.345 0.037 0.000 1.286 207 W CB 0.487 29.970 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.291 123.326 119.914 0.202 0.000 2.572 208 V HA -0.056 4.064 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 -0.356 62.027 62.300 0.139 0.000 1.055 208 V CB -0.195 31.680 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.127 123.625 120.400 0.164 0.000 2.400 209 D HA 0.117 4.757 4.640 -0.000 0.000 0.238 209 D C 1.178 177.620 176.300 0.236 0.000 1.157 209 D CA -0.125 53.987 54.000 0.187 0.000 0.889 209 D CB 0.497 41.394 40.800 0.163 0.000 1.199 209 D HN 0.440 nan 8.370 nan 0.000 0.436 210 R N 1.733 122.349 120.500 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 0.167 0.000 1.146 210 R CA 1.445 57.644 56.100 0.165 0.000 0.962 210 R CB -0.756 29.617 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 0.279 177.579 177.300 -0.000 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 -1.160 118.849 119.950 0.099 0.000 2.727 212 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 212 F C 1.198 177.107 175.800 0.181 0.000 1.097 212 F CA -0.337 57.744 58.000 0.136 0.000 1.330 212 F CB 0.062 39.138 39.000 0.127 0.000 1.084 212 F HN -0.387 nan 8.300 nan 0.000 0.578 213 R N 2.584 123.243 120.500 0.266 0.000 2.401 213 R HA 0.142 4.482 4.340 -0.000 0.000 0.299 213 R C -2.295 174.110 176.300 0.175 0.000 1.064 213 R CA -1.489 54.723 56.100 0.187 0.000 1.000 213 R CB -0.072 30.316 30.300 0.147 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.092 nan 4.420 nan 0.000 0.276 214 P C -0.214 177.148 177.300 0.102 0.000 1.261 214 P CA -0.250 62.956 63.100 0.176 0.000 0.800 214 P CB 0.943 32.717 31.700 0.124 0.000 1.066 215 A N 0.631 123.513 122.820 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 1.704 53.783 52.037 0.069 0.000 0.628 215 A CB -0.930 18.109 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 -0.262 177.319 177.584 -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 19.827 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.093 121.997 119.914 -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 62.604 62.300 -0.041 0.000 1.089 217 V CB 0.160 31.968 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.060 124.795 119.800 -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 55.645 55.803 -0.126 0.000 0.931 218 Q CB 1.625 30.195 28.738 -0.281 0.000 1.215 218 Q HN 0.761 nan 8.270 nan 0.000 0.437 219 S N 3.686 119.363 115.700 -0.039 0.000 2.400 219 S HA 0.368 4.838 4.470 -0.000 0.000 0.295 219 S C 0.144 174.760 174.600 0.026 0.000 1.113 219 S CA -0.472 57.750 58.200 0.036 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 3.994 125.280 121.223 0.104 0.000 2.265 220 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 220 L C -0.265 176.677 176.870 0.121 0.000 1.033 220 L CA -0.866 54.045 54.840 0.118 0.000 0.814 220 L CB 1.113 43.262 42.059 0.149 0.000 1.203 220 L HN 0.289 nan 8.230 nan 0.000 0.423 221 V N 2.665 122.563 119.914 -0.027 0.000 2.555 221 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 221 V C 0.833 176.639 176.094 -0.480 0.000 1.044 221 V CA -0.159 61.995 62.300 -0.243 0.000 1.026 221 V CB 0.978 32.681 31.823 -0.200 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.372 110.427 108.800 -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 -1.357 172.854 174.900 -1.147 0.000 1.361 222 G CA -0.430 43.589 45.100 -1.802 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.938 117.657 119.070 -0.792 0.000 2.996 223 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 223 H C -1.453 173.809 175.328 -0.110 0.000 1.185 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.160 223 H CB 1.951 31.620 29.762 -0.155 0.000 1.820 223 H HN 0.234 nan 8.280 nan 0.000 0.547 224 F N 2.302 121.986 119.950 -0.444 0.000 2.404 224 F HA 0.374 4.901 4.527 -0.000 0.000 0.358 224 F C 1.042 176.672 175.800 -0.283 0.000 1.120 224 F CA -0.378 57.481 58.000 -0.236 0.000 1.144 224 F CB 0.888 39.794 39.000 -0.155 0.000 1.133 224 F HN 0.518 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 0.387 4.707 4.320 -0.000 0.000 0.245 225 A C 1.341 179.005 177.584 0.133 0.000 1.056 225 A CA 0.568 52.704 52.037 0.164 0.000 0.757 225 A CB -0.784 18.308 19.000 0.153 0.000 0.979 225 A HN 1.600 nan 8.150 nan 0.000 0.508 226 G N 2.190 111.083 108.800 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 0.824 45.995 45.100 0.117 0.000 0.698 226 G HN 0.997 nan 8.290 nan 0.000 0.521 227 R N -0.944 119.630 120.500 0.123 0.000 2.905 227 R HA 0.542 4.881 4.340 -0.000 0.000 0.260 227 R C -0.188 176.219 176.300 0.178 0.000 1.086 227 R CA -0.286 55.867 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 -1.189 119.301 120.400 0.150 0.000 2.424 228 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 228 D C -0.165 176.251 176.300 0.193 0.000 1.150 228 D CA -0.204 53.919 54.000 0.205 0.000 0.831 228 D CB 0.349 41.222 40.800 0.122 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.622 113.025 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 229 T C 0.235 175.126 174.700 0.319 0.000 1.000 229 T CA -0.673 61.545 62.100 0.196 0.000 1.042 229 T CB 1.910 70.840 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.534 117.438 115.700 0.340 0.000 2.745 230 S HA 0.942 5.412 4.470 -0.000 0.000 0.306 230 S C -0.884 173.875 174.600 0.264 0.000 1.137 230 S CA -1.044 57.286 58.200 0.217 0.000 0.900 230 S CB 1.306 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 -1.800 118.012 119.950 -0.229 0.000 2.711 231 F HA 0.780 5.307 4.527 -0.000 0.000 0.313 231 F C -1.009 174.596 175.800 -0.325 0.000 1.141 231 F CA -0.929 56.866 58.000 -0.342 0.000 0.941 231 F CB 1.398 40.029 39.000 -0.615 0.000 1.349 231 F HN 1.022 nan 8.300 nan 0.000 0.464 232 H N 1.500 120.359 119.070 -0.352 0.000 2.954 232 H HA 0.647 5.203 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 -0.915 54.961 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 1.065 nan 8.280 nan 0.000 0.533 233 I N 0.438 121.026 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.184 175.029 176.117 0.159 0.000 1.003 233 I CA -0.840 60.525 61.300 0.107 0.000 1.127 233 I CB 2.083 40.262 38.000 0.298 0.000 1.304 233 I HN 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.190 126.692 120.400 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 0.008 54.089 54.000 0.135 0.000 0.849 234 D CB 1.408 42.341 40.800 0.223 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.255 123.797 120.570 -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 -0.044 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 7.815 126.454 118.700 -0.102 0.000 2.415 236 N HA 0.079 4.819 4.740 -0.000 0.000 0.248 236 N C -1.649 173.827 175.510 -0.056 0.000 1.271 236 N CA -1.068 51.938 53.050 -0.073 0.000 0.913 236 N CB 0.512 38.951 38.487 -0.080 0.000 1.129 236 N HN 0.231 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.780 178.112 177.300 0.053 0.000 1.147 237 P CA 1.023 64.137 63.100 0.023 0.000 0.790 237 P CB 0.084 31.805 31.700 0.034 0.000 0.780 238 N N -0.959 117.773 118.700 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 1.111 54.247 53.050 0.143 0.000 0.878 238 N CB -0.700 37.903 38.487 0.195 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.008 108.828 108.800 0.033 0.000 2.213 239 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 0.992 239 G CA 0.240 45.352 45.100 0.020 0.000 0.632 239 G HN 0.789 nan 8.290 nan 0.000 0.511 240 S N 0.354 115.480 115.700 -0.956 0.000 2.562 240 S HA 0.627 5.097 4.470 -0.000 0.000 0.281 240 S C 0.141 174.388 174.600 -0.588 0.000 1.333 240 S CA -0.189 57.182 58.200 -1.381 0.000 1.052 240 S CB 1.399 63.853 63.200 -1.243 0.000 0.884 240 S HN 0.657 nan 8.310 nan 0.000 0.506 241 I N 2.580 122.874 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.170 175.911 176.117 -0.060 0.000 0.994 241 I CA -0.393 60.812 61.300 -0.158 0.000 1.158 241 I CB 1.796 39.759 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 4.522 4.350 -0.000 0.000 0.283 242 T C -0.562 174.190 174.700 0.086 0.000 0.988 242 T CA -0.432 61.702 62.100 0.056 0.000 0.957 242 T CB 0.957 69.892 68.868 0.112 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.748 124.953 121.300 -0.159 0.000 2.216 243 W HA 0.226 4.886 4.660 -0.000 0.000 0.326 243 W C -1.320 174.965 176.519 -0.389 0.000 1.319 243 W CA -0.763 56.492 57.345 -0.151 0.000 1.213 243 W CB 0.484 29.878 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 0.284 4.944 4.660 -0.000 0.000 0.297 244 W C 0.693 176.772 176.519 -0.734 0.000 0.891 244 W CA -0.344 56.587 57.345 -0.690 0.000 2.000 244 W CB 0.333 29.327 29.460 -0.778 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.499 108.675 108.800 -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 -0.396 44.464 45.100 -0.399 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.484 122.569 122.820 0.387 0.000 2.351 246 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 246 A C 0.163 177.972 177.584 0.374 0.000 1.087 246 A CA -0.511 51.711 52.037 0.307 0.000 0.798 246 A CB 0.053 19.156 19.000 0.171 0.000 1.033 246 A HN 0.504 nan 8.150 nan 0.000 0.488 247 N N 0.960 119.758 118.700 0.163 0.000 2.483 247 N HA 0.248 4.988 4.740 -0.000 0.000 0.264 247 N C -0.471 174.988 175.510 -0.084 0.000 1.197 247 N CA 0.167 53.226 53.050 0.015 0.000 0.927 247 N CB 0.439 38.896 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 0.484 176.458 176.117 -0.238 0.000 0.987 248 I CA -0.915 60.234 61.300 -0.250 0.000 1.185 248 I CB 1.125 38.914 38.000 -0.351 0.000 1.341 248 I HN 0.516 nan 8.210 nan 0.000 0.455 249 D N 4.831 125.117 120.400 -0.189 0.000 2.432 249 D HA 0.264 4.904 4.640 -0.000 0.000 0.258 249 D C 1.136 177.345 176.300 -0.152 0.000 1.146 249 D CA -0.743 53.160 54.000 -0.161 0.000 1.015 249 D CB 0.875 41.598 40.800 -0.127 0.000 1.107 249 D HN 0.563 nan 8.370 nan 0.000 0.529 250 K N -0.772 119.551 120.400 -0.127 0.000 2.148 250 K HA -0.211 4.109 4.320 -0.000 0.000 0.213 250 K C 0.221 176.760 176.600 -0.101 0.000 1.050 250 K CA 1.429 57.651 56.287 -0.109 0.000 0.932 250 K CB -1.574 30.874 32.500 -0.087 0.000 0.717 250 K HN 0.449 nan 8.250 nan 0.000 0.462 251 T N 4.367 118.863 114.554 -0.097 0.000 2.829 251 T HA 0.137 4.487 4.350 -0.000 0.000 0.293 251 T C -2.406 172.236 174.700 -0.097 0.000 0.970 251 T CA -1.093 60.955 62.100 -0.086 0.000 1.168 251 T CB 0.855 69.675 68.868 -0.081 0.000 0.911 251 T HN 0.237 nan 8.240 nan 0.000 0.535 252 P HA 0.509 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 0.538 32.211 31.700 -0.047 0.000 0.945 253 I N 1.845 122.397 120.570 -0.029 0.000 2.378 253 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 253 I C 0.555 176.749 176.117 0.128 0.000 0.992 253 I CA -1.070 60.248 61.300 0.029 0.000 1.154 253 I CB 1.669 39.638 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 0.421 4.741 4.320 -0.000 0.000 0.243 254 A C 0.418 178.104 177.584 0.171 0.000 1.063 254 A CA 0.070 52.191 52.037 0.139 0.000 0.757 254 A CB -0.333 18.742 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.917 116.548 114.554 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 61.205 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 -0.033 176.319 176.300 0.086 0.000 0.993 256 R CA -0.755 55.408 56.100 0.104 0.000 0.931 256 R CB 2.096 32.461 30.300 0.107 0.000 1.206 256 R HN 1.201 nan 8.270 nan 0.000 0.474 257 G N 0.921 109.784 108.800 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 -0.733 118.029 118.700 0.104 0.000 2.296 258 N HA 0.730 5.470 4.740 -0.000 0.000 0.294 258 N C -0.044 175.491 175.510 0.042 0.000 1.033 258 N CA 0.342 53.407 53.050 0.024 0.000 0.839 258 N CB 2.239 40.716 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.059 108.747 108.800 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 -0.905 174.009 174.900 0.024 0.000 1.432 259 G CA -0.595 44.525 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.885 116.580 115.700 -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 1.343 64.454 63.200 -0.149 0.000 1.027 260 S HN 1.321 nan 8.310 nan 0.000 0.500 261 Y N -0.903 119.272 120.300 -0.209 0.000 2.638 261 Y HA 0.815 5.365 4.550 -0.000 0.000 0.335 261 Y C -2.060 173.725 175.900 -0.193 0.000 1.155 261 Y CA -1.980 55.987 58.100 -0.222 0.000 1.046 261 Y CB 0.641 39.053 38.460 -0.081 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.380 122.378 119.950 0.080 0.000 2.422 262 F HA 0.539 5.066 4.527 -0.000 0.000 0.333 262 F C 0.907 176.771 175.800 0.107 0.000 1.095 262 F CA -1.113 56.883 58.000 -0.007 0.000 1.038 262 F CB 1.434 40.440 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 0.219 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 263 I C 1.101 177.295 176.117 0.128 0.000 1.087 263 I CA 0.642 62.053 61.300 0.185 0.000 1.393 263 I CB -0.103 37.948 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