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_H DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 I N 2.619 123.182 120.570 -0.011 0.000 2.339 3 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 3 I C 0.148 176.233 176.117 -0.053 0.000 0.994 3 I CA -0.791 60.493 61.300 -0.026 0.000 1.191 3 I CB 1.244 39.216 38.000 -0.048 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.986 126.345 120.400 -0.067 0.000 2.299 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 4 K C -0.833 175.485 176.600 -0.470 0.000 1.075 4 K CA -0.384 55.772 56.287 -0.219 0.000 0.936 4 K CB 0.923 33.375 32.500 -0.080 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.896 120.293 118.700 -0.506 0.000 2.518 5 N HA 0.296 5.036 4.740 -0.000 0.000 0.283 5 N C 0.173 175.271 175.510 -0.687 0.000 1.119 5 N CA -0.219 52.511 53.050 -0.534 0.000 0.983 5 N CB 0.697 38.631 38.487 -0.921 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.871 119.144 119.950 0.109 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.277 177.068 175.800 -0.015 0.000 0.884 6 F CA -0.240 57.805 58.000 0.076 0.000 1.123 6 F CB 0.157 39.172 39.000 0.024 0.000 1.098 6 F HN 0.259 nan 8.300 nan 0.000 0.803 7 T N 2.856 117.378 114.554 -0.054 0.000 4.508 7 T HA 0.273 4.623 4.350 -0.000 0.000 0.232 7 T C -0.927 173.260 174.700 -0.855 0.000 1.027 7 T CA 0.589 62.462 62.100 -0.378 0.000 0.999 7 T CB -1.509 67.123 68.868 -0.392 0.000 1.402 7 T HN -0.095 nan 8.240 nan 0.000 1.003 8 F N -0.417 119.408 119.950 -0.208 0.000 2.626 8 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 8 F C -0.143 175.657 175.800 0.000 0.000 1.088 8 F CA -1.882 55.958 58.000 -0.267 0.000 0.949 8 F CB 1.388 40.083 39.000 -0.509 0.000 1.322 8 F HN 0.136 nan 8.300 nan 0.000 0.461 9 F N 0.955 121.089 119.950 0.308 0.000 2.443 9 F HA 0.283 4.810 4.527 -0.000 0.000 0.353 9 F C 0.511 176.526 175.800 0.357 0.000 1.101 9 F CA -0.183 57.973 58.000 0.260 0.000 1.226 9 F CB 0.898 39.999 39.000 0.168 0.000 1.140 9 F HN 0.236 nan 8.300 nan 0.000 0.557 10 S N 5.397 121.368 115.700 0.452 0.000 2.423 10 S HA 0.183 4.653 4.470 -0.000 0.000 0.317 10 S C -1.689 172.976 174.600 0.109 0.000 1.065 10 S CA -1.155 57.175 58.200 0.216 0.000 1.111 10 S CB 1.268 64.547 63.200 0.133 0.000 0.968 10 S HN 0.407 nan 8.310 nan 0.000 0.474 11 P HA -0.060 nan 4.420 nan 0.000 0.215 11 P C 0.678 177.974 177.300 -0.007 0.000 1.157 11 P CA 1.072 64.187 63.100 0.026 0.000 0.868 11 P CB 0.148 31.862 31.700 0.023 0.000 0.788 12 N N -1.333 117.352 118.700 -0.025 0.000 2.268 12 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 12 N C -0.213 175.283 175.510 -0.023 0.000 1.124 12 N CA 0.271 53.304 53.050 -0.029 0.000 0.838 12 N CB -0.074 38.388 38.487 -0.041 0.000 0.994 12 N HN -0.076 nan 8.380 nan 0.000 0.489 13 S N -0.688 115.007 115.700 -0.009 0.000 3.587 13 S HA -0.149 4.321 4.470 -0.000 0.000 0.337 13 S C 1.164 175.763 174.600 -0.002 0.000 1.119 13 S CA 1.380 59.586 58.200 0.010 0.000 0.976 13 S CB -1.848 61.359 63.200 0.012 0.000 0.922 13 S HN 0.722 nan 8.310 nan 0.000 0.503 14 T N -4.169 110.362 114.554 -0.039 0.000 3.074 14 T HA 0.270 4.620 4.350 -0.000 0.000 0.258 14 T C 1.060 175.681 174.700 -0.132 0.000 0.891 14 T CA 0.312 62.378 62.100 -0.057 0.000 0.867 14 T CB 0.099 68.932 68.868 -0.057 0.000 1.261 14 T HN 0.137 nan 8.240 nan 0.000 0.537 15 E N 1.758 121.809 120.200 -0.247 0.000 2.033 15 E HA 0.053 4.403 4.350 -0.000 0.000 0.199 15 E C -0.382 175.746 176.600 -0.787 0.000 1.011 15 E CA 1.475 57.505 56.400 -0.617 0.000 0.815 15 E CB -0.228 28.972 29.700 -0.835 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.549 120.522 119.950 0.039 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.248 173.617 175.800 0.109 0.000 1.180 16 F CA -2.712 55.308 58.000 0.034 0.000 1.209 16 F CB 0.782 39.809 39.000 0.045 0.000 1.440 16 F HN -0.174 nan 8.300 nan 0.000 0.526 17 P HA 0.192 nan 4.420 nan 0.000 0.287 17 P C -0.548 176.958 177.300 0.344 0.000 1.281 17 P CA -0.328 62.907 63.100 0.224 0.000 0.781 17 P CB 2.045 33.830 31.700 0.142 0.000 0.903 18 V N 4.120 124.207 119.914 0.288 0.000 2.350 18 V HA 0.643 4.763 4.120 -0.000 0.000 0.276 18 V C 0.476 176.608 176.094 0.063 0.000 1.028 18 V CA -0.119 62.317 62.300 0.226 0.000 0.860 18 V CB 0.571 32.498 31.823 0.174 0.000 0.990 18 V HN 0.721 nan 8.190 nan 0.000 0.453 19 G N 4.102 112.894 108.800 -0.014 0.000 2.547 19 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 19 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 19 G C 1.059 175.918 174.900 -0.068 0.000 1.211 19 G CA 0.177 45.263 45.100 -0.024 0.000 0.950 19 G HN 1.167 nan 8.290 nan 0.000 0.504 20 S N 0.153 115.841 115.700 -0.020 0.000 2.382 20 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 20 S C 1.962 176.549 174.600 -0.023 0.000 1.027 20 S CA 1.597 59.798 58.200 0.002 0.000 0.991 20 S CB -0.393 62.830 63.200 0.039 0.000 0.823 20 S HN 0.733 nan 8.310 nan 0.000 0.469 21 N N 2.813 121.489 118.700 -0.041 0.000 2.250 21 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 21 N C 1.164 176.594 175.510 -0.133 0.000 1.017 21 N CA 1.544 54.569 53.050 -0.042 0.000 0.866 21 N CB -1.240 37.238 38.487 -0.015 0.000 0.985 21 N HN 0.636 nan 8.380 nan 0.000 0.429 22 N N 0.630 119.174 118.700 -0.260 0.000 2.142 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 22 N C 0.892 176.140 175.510 -0.436 0.000 1.023 22 N CA 1.354 54.107 53.050 -0.496 0.000 0.852 22 N CB -0.103 37.796 38.487 -0.980 0.000 0.998 22 N HN 0.172 nan 8.380 nan 0.000 0.424 23 D N -0.193 119.979 120.400 -0.379 0.000 2.149 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 23 D C 2.092 178.056 176.300 -0.561 0.000 0.972 23 D CA 0.707 54.382 54.000 -0.541 0.000 0.835 23 D CB -0.539 40.009 40.800 -0.421 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.647 109.325 108.800 -0.202 0.000 2.446 24 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 24 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 24 G C 1.643 176.511 174.900 -0.053 0.000 1.168 24 G CA 0.737 45.827 45.100 -0.017 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.472 119.867 120.400 -0.101 0.000 2.097 25 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 25 K C 2.387 178.919 176.600 -0.114 0.000 1.050 25 K CA 0.872 57.109 56.287 -0.083 0.000 0.938 25 K CB -0.237 32.225 32.500 -0.063 0.000 0.718 25 K HN 0.295 nan 8.250 nan 0.000 0.442 26 L N 0.256 121.353 121.223 -0.211 0.000 2.017 26 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 26 L C 1.917 178.712 176.870 -0.126 0.000 1.073 26 L CA 1.785 56.492 54.840 -0.223 0.000 0.745 26 L CB -0.576 41.261 42.059 -0.370 0.000 0.894 26 L HN 0.101 nan 8.230 nan 0.000 0.432 27 Y N -0.587 119.680 120.300 -0.056 0.000 2.224 27 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 27 Y C 2.550 178.415 175.900 -0.059 0.000 1.146 27 Y CA 1.476 59.545 58.100 -0.051 0.000 1.182 27 Y CB -0.913 37.525 38.460 -0.038 0.000 0.983 27 Y HN 0.218 nan 8.280 nan 0.000 0.524 28 M N -1.106 118.530 119.600 0.061 0.000 2.086 28 M HA -0.262 4.218 4.480 -0.000 0.000 0.261 28 M C 2.126 178.411 176.300 -0.026 0.000 1.067 28 M CA 1.832 57.116 55.300 -0.026 0.000 1.116 28 M CB -0.411 32.117 32.600 -0.121 0.000 1.348 28 M HN 0.245 nan 8.290 nan 0.000 0.407 29 M N -0.257 119.329 119.600 -0.022 0.000 2.229 29 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 29 M C 1.967 178.264 176.300 -0.005 0.000 1.063 29 M CA 1.370 56.659 55.300 -0.018 0.000 1.114 29 M CB -0.371 32.217 32.600 -0.021 0.000 1.387 29 M HN 0.248 nan 8.290 nan 0.000 0.420 30 L N -1.174 120.056 121.223 0.013 0.000 2.027 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 30 L C 2.638 179.513 176.870 0.008 0.000 1.074 30 L CA 1.422 56.273 54.840 0.019 0.000 0.745 30 L CB -0.799 41.292 42.059 0.052 0.000 0.898 30 L HN 0.265 nan 8.230 nan 0.000 0.433 31 T N -1.068 113.491 114.554 0.008 0.000 3.043 31 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 31 T C 1.033 175.724 174.700 -0.014 0.000 1.094 31 T CA 0.758 62.854 62.100 -0.007 0.000 1.127 31 T CB -0.212 68.649 68.868 -0.012 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.526 111.316 108.800 -0.016 0.000 2.470 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.286 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.286 32 G C -0.199 174.685 174.900 -0.027 0.000 1.115 32 G CA 0.366 45.455 45.100 -0.020 0.000 1.122 32 G HN 0.806 nan 8.290 nan 0.000 0.522 33 M N -0.921 118.653 119.600 -0.045 0.000 2.644 33 M HA 0.870 5.350 4.480 -0.000 0.000 0.304 33 M C -0.359 175.880 176.300 -0.102 0.000 1.215 33 M CA -1.032 54.232 55.300 -0.059 0.000 0.871 33 M CB 2.034 34.597 32.600 -0.061 0.000 1.740 33 M HN 0.139 nan 8.290 nan 0.000 0.464 34 D N 0.425 120.772 120.400 -0.087 0.000 2.616 34 D HA 0.261 4.901 4.640 -0.000 0.000 0.260 34 D C -0.117 176.093 176.300 -0.149 0.000 1.158 34 D CA -0.421 53.515 54.000 -0.105 0.000 1.085 34 D CB 0.182 40.993 40.800 0.019 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.042 119.282 120.300 0.039 0.000 2.529 35 Y HA 0.200 4.750 4.550 -0.000 0.000 0.290 35 Y C 1.955 177.888 175.900 0.056 0.000 1.177 35 Y CA 0.142 58.271 58.100 0.048 0.000 1.305 35 Y CB 0.078 38.563 38.460 0.042 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.360 119.231 120.500 0.151 0.000 2.308 36 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 36 R C 0.638 176.992 176.300 0.089 0.000 0.898 36 R CA 0.343 56.514 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 0.570 115.160 114.554 0.061 0.000 2.942 37 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 37 T C -0.784 173.935 174.700 0.032 0.000 1.044 37 T CA -0.807 61.319 62.100 0.043 0.000 1.023 37 T CB 1.187 70.068 68.868 0.021 0.000 1.123 37 T HN 0.063 nan 8.240 nan 0.000 0.512 38 I N 0.096 120.679 120.570 0.021 0.000 3.206 38 I HA 0.745 4.915 4.170 -0.000 0.000 0.313 38 I C -1.213 174.875 176.117 -0.049 0.000 1.103 38 I CA -1.389 59.904 61.300 -0.012 0.000 0.985 38 I CB 1.871 39.869 38.000 -0.003 0.000 1.240 38 I HN 0.508 nan 8.210 nan 0.000 0.464 39 R N 2.770 123.212 120.500 -0.096 0.000 2.412 39 R HA 0.462 4.802 4.340 -0.000 0.000 0.304 39 R C -0.801 175.390 176.300 -0.180 0.000 1.066 39 R CA -0.520 55.514 56.100 -0.110 0.000 0.923 39 R CB 1.427 31.676 30.300 -0.084 0.000 1.156 39 R HN 0.677 nan 8.270 nan 0.000 0.513 40 R N 2.425 122.816 120.500 -0.182 0.000 2.621 40 R HA 0.463 4.803 4.340 -0.000 0.000 0.292 40 R C -1.237 174.899 176.300 -0.273 0.000 0.969 40 R CA -0.703 55.246 56.100 -0.250 0.000 0.887 40 R CB 1.739 31.920 30.300 -0.199 0.000 1.180 40 R HN 0.339 nan 8.270 nan 0.000 0.450 41 K N 2.494 122.655 120.400 -0.398 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.619 174.550 176.600 -0.718 0.000 0.958 41 K CA -0.445 55.474 56.287 -0.613 0.000 0.806 41 K CB 1.417 33.360 32.500 -0.928 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.963 125.078 120.400 -0.474 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.254 176.391 176.300 -0.273 0.000 1.156 42 D CA -0.054 53.783 54.000 -0.271 0.000 0.896 42 D CB 0.353 41.105 40.800 -0.080 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.837 123.144 121.300 0.011 0.000 2.388 43 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 43 W C 1.200 177.727 176.519 0.013 0.000 1.212 43 W CA 0.095 57.444 57.345 0.008 0.000 1.271 43 W CB 0.097 29.561 29.460 0.007 0.000 1.126 43 W HN 0.210 nan 8.180 nan 0.000 0.535 44 S N -0.962 114.863 115.700 0.209 0.000 2.594 44 S HA 0.451 4.921 4.470 -0.000 0.000 0.296 44 S C -0.488 174.161 174.600 0.082 0.000 1.124 44 S CA -0.965 57.311 58.200 0.126 0.000 1.011 44 S CB 1.697 64.971 63.200 0.124 0.000 1.016 44 S HN -0.039 nan 8.310 nan 0.000 0.485 45 S N 3.592 119.321 115.700 0.048 0.000 2.575 45 S HA 0.232 4.702 4.470 -0.000 0.000 0.295 45 S C -2.279 172.330 174.600 0.015 0.000 1.267 45 S CA -0.531 57.683 58.200 0.024 0.000 1.074 45 S CB -0.499 62.706 63.200 0.008 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.216 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 -0.201 62.854 63.100 -0.076 0.000 0.776 46 P CB 0.364 31.936 31.700 -0.214 0.000 0.881 47 L N 3.599 124.764 121.223 -0.096 0.000 2.312 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 47 L C 0.643 177.452 176.870 -0.102 0.000 1.070 47 L CA -0.287 54.508 54.840 -0.075 0.000 0.805 47 L CB 0.557 42.592 42.059 -0.041 0.000 1.174 47 L HN 0.289 nan 8.230 nan 0.000 0.434 48 N N 2.069 120.720 118.700 -0.082 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.037 174.442 175.510 -0.052 0.000 0.974 48 N CA -0.319 52.684 53.050 -0.079 0.000 0.941 48 N CB 1.871 40.311 38.487 -0.077 0.000 1.122 48 N HN 0.507 nan 8.380 nan 0.000 0.507 49 T N 1.029 115.556 114.554 -0.045 0.000 2.815 49 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 49 T C 0.709 175.394 174.700 -0.025 0.000 1.000 49 T CA -0.299 61.784 62.100 -0.029 0.000 0.958 49 T CB 1.569 70.424 68.868 -0.022 0.000 0.944 49 T HN 0.711 nan 8.240 nan 0.000 0.442 50 A N 3.328 126.135 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.303 50 A C 0.555 178.127 177.584 -0.021 0.000 1.923 50 A CA 0.646 52.673 52.037 -0.017 0.000 0.717 50 A CB -1.459 17.534 19.000 -0.012 0.000 1.281 50 A HN 0.794 nan 8.150 nan 0.000 0.379 51 L N 1.625 122.839 121.223 -0.015 0.000 2.934 51 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 51 L C 0.045 176.906 176.870 -0.014 0.000 1.358 51 L CA -0.027 54.804 54.840 -0.015 0.000 1.233 51 L CB -0.938 41.117 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.047 118.640 118.700 -0.023 0.000 2.308 52 N HA 0.340 5.080 4.740 -0.000 0.000 0.283 52 N C -1.544 173.934 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.674 53.050 -0.023 0.000 0.840 52 N CB 3.502 41.982 38.487 -0.011 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.662 121.532 119.914 -0.075 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.646 175.320 176.094 -0.214 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.180 0.000 0.842 53 V CB 1.497 33.166 31.823 -0.256 0.000 0.996 53 V HN 0.648 nan 8.190 nan 0.000 0.426 54 Q N 5.543 125.223 119.800 -0.200 0.000 2.314 54 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 54 Q C -1.673 174.224 176.000 -0.172 0.000 0.951 54 Q CA -0.646 55.092 55.803 -0.107 0.000 0.909 54 Q CB 1.126 29.845 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.419 123.758 120.300 0.065 0.000 2.627 55 Y HA 0.025 4.575 4.550 -0.000 0.000 0.347 55 Y C 1.772 177.708 175.900 0.059 0.000 1.099 55 Y CA 0.002 58.143 58.100 0.068 0.000 1.408 55 Y CB 0.604 39.118 38.460 0.091 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.153 113.485 114.554 0.139 0.000 2.607 56 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 56 T C 0.656 175.438 174.700 0.137 0.000 1.049 56 T CA 1.727 63.893 62.100 0.110 0.000 1.162 56 T CB -0.147 68.766 68.868 0.075 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.825 119.629 118.700 0.174 0.000 2.747 57 N HA 0.290 5.030 4.740 -0.000 0.000 0.262 57 N C -2.132 173.537 175.510 0.266 0.000 1.261 57 N CA -0.329 52.852 53.050 0.218 0.000 0.809 57 N CB 1.537 40.159 38.487 0.225 0.000 1.450 57 N HN 0.280 nan 8.380 nan 0.000 0.560 58 T N 1.266 115.928 114.554 0.180 0.000 2.937 58 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 58 T C -0.693 173.962 174.700 -0.076 0.000 0.991 58 T CA -0.435 61.676 62.100 0.020 0.000 0.990 58 T CB 1.009 69.868 68.868 -0.016 0.000 0.991 58 T HN 0.244 nan 8.240 nan 0.000 0.440 59 S N 3.128 118.788 115.700 -0.067 0.000 2.508 59 S HA 0.676 5.145 4.470 -0.000 0.000 0.284 59 S C -0.206 174.102 174.600 -0.486 0.000 1.192 59 S CA -0.683 57.389 58.200 -0.213 0.000 1.070 59 S CB 0.419 63.765 63.200 0.244 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.981 123.005 120.570 -0.909 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.012 174.491 176.117 -1.023 0.000 1.056 60 I CA -0.569 60.134 61.300 -0.995 0.000 1.057 60 I CB 1.819 39.121 38.000 -1.162 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.752 126.040 120.570 -0.471 0.000 2.388 61 I HA 0.511 4.681 4.170 -0.000 0.000 0.281 61 I C 0.106 176.160 176.117 -0.105 0.000 1.046 61 I CA -0.267 60.907 61.300 -0.211 0.000 1.187 61 I CB 1.139 39.105 38.000 -0.056 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.247 127.075 122.820 0.014 0.000 2.287 62 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 62 A C 0.951 178.627 177.584 0.153 0.000 1.220 62 A CA -0.075 52.038 52.037 0.126 0.000 0.835 62 A CB 0.806 19.964 19.000 0.265 0.000 1.180 62 A HN 1.052 nan 8.150 nan 0.000 0.500 63 G N 1.423 110.268 108.800 0.075 0.000 2.249 63 G HA2 0.145 4.105 3.960 -0.000 0.000 0.273 63 G HA3 0.145 4.105 3.960 -0.000 0.000 0.273 63 G C 1.525 176.439 174.900 0.024 0.000 1.036 63 G CA 1.089 46.205 45.100 0.026 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.720 107.097 108.800 0.028 0.000 2.155 64 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G C 0.404 175.430 174.900 0.209 0.000 0.983 64 G CA 0.837 46.004 45.100 0.112 0.000 0.676 64 G HN 1.065 nan 8.290 nan 0.000 0.528 65 R N -0.378 120.237 120.500 0.191 0.000 2.265 65 R HA 0.435 4.775 4.340 -0.000 0.000 0.328 65 R C -0.529 175.922 176.300 0.252 0.000 0.969 65 R CA -1.063 55.183 56.100 0.243 0.000 0.832 65 R CB 0.823 31.265 30.300 0.237 0.000 1.139 65 R HN 0.296 nan 8.270 nan 0.000 0.457 66 Y N 4.747 125.101 120.300 0.089 0.000 2.335 66 Y HA 0.366 4.916 4.550 -0.000 0.000 0.331 66 Y C -0.661 175.308 175.900 0.116 0.000 1.094 66 Y CA -0.481 57.603 58.100 -0.025 0.000 1.253 66 Y CB 0.476 38.882 38.460 -0.090 0.000 1.203 66 Y HN 0.542 nan 8.280 nan 0.000 0.508 67 F N 2.086 121.643 119.950 -0.655 0.000 2.641 67 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 67 F C -1.649 173.792 175.800 -0.598 0.000 1.105 67 F CA -1.267 56.444 58.000 -0.482 0.000 0.964 67 F CB 1.276 40.137 39.000 -0.230 0.000 1.294 67 F HN 0.368 nan 8.300 nan 0.000 0.442 68 E N 2.984 123.080 120.200 -0.174 0.000 2.183 68 E HA 0.553 4.903 4.350 -0.000 0.000 0.271 68 E C -1.317 175.299 176.600 0.026 0.000 0.919 68 E CA -0.956 55.369 56.400 -0.125 0.000 0.781 68 E CB 2.600 32.274 29.700 -0.043 0.000 1.140 68 E HN 0.634 nan 8.360 nan 0.000 0.402 69 L N 4.551 125.785 121.223 0.018 0.000 2.272 69 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 69 L C -0.640 176.291 176.870 0.101 0.000 1.045 69 L CA -0.398 54.482 54.840 0.067 0.000 0.842 69 L CB 0.056 42.130 42.059 0.026 0.000 1.224 69 L HN 0.361 nan 8.230 nan 0.000 0.430 70 L N 4.369 125.646 121.223 0.091 0.000 2.297 70 L HA 0.360 4.700 4.340 -0.000 0.000 0.277 70 L C 0.040 176.962 176.870 0.088 0.000 1.040 70 L CA -0.545 54.347 54.840 0.087 0.000 0.867 70 L CB 0.544 42.641 42.059 0.062 0.000 1.244 70 L HN 0.641 nan 8.230 nan 0.000 0.433 71 N N 0.959 119.721 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.149 175.420 175.510 0.098 0.000 1.083 71 N CA 0.647 53.751 53.050 0.089 0.000 0.703 71 N CB -0.854 37.669 38.487 0.060 0.000 1.005 71 N HN 0.620 nan 8.380 nan 0.000 0.550 72 E N 0.660 120.945 120.200 0.142 0.000 2.105 72 E HA 0.244 4.594 4.350 -0.000 0.000 0.285 72 E C -0.682 176.032 176.600 0.190 0.000 1.055 72 E CA -0.214 56.277 56.400 0.153 0.000 0.843 72 E CB 0.481 30.277 29.700 0.160 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.357 117.984 114.554 0.121 0.000 2.845 73 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 73 T C -0.731 174.034 174.700 0.108 0.000 0.980 73 T CA -0.697 61.459 62.100 0.092 0.000 1.071 73 T CB 1.380 70.275 68.868 0.045 0.000 0.941 73 T HN 0.320 nan 8.240 nan 0.000 0.487 74 V N 2.633 122.615 119.914 0.113 0.000 2.444 74 V HA 0.728 4.848 4.120 -0.000 0.000 0.294 74 V C 0.032 176.165 176.094 0.064 0.000 1.022 74 V CA -0.941 61.427 62.300 0.114 0.000 0.850 74 V CB 0.975 32.910 31.823 0.186 0.000 0.992 74 V HN 1.174 nan 8.190 nan 0.000 0.426 75 A N 7.207 130.058 122.820 0.051 0.000 2.498 75 A HA 0.645 4.965 4.320 -0.000 0.000 0.239 75 A C -0.441 177.161 177.584 0.030 0.000 1.068 75 A CA 0.115 52.171 52.037 0.032 0.000 0.766 75 A CB 0.081 19.099 19.000 0.029 0.000 1.003 75 A HN 0.907 nan 8.150 nan 0.000 0.497 76 L N 0.959 122.191 121.223 0.015 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.343 177.219 176.870 0.011 0.000 1.011 76 L CA -0.793 54.053 54.840 0.010 0.000 0.818 76 L CB 1.729 43.783 42.059 -0.007 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.314 120.721 120.400 0.013 0.000 2.183 77 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 77 K C -0.034 176.570 176.600 0.006 0.000 1.009 77 K CA -0.490 55.805 56.287 0.014 0.000 0.888 77 K CB 1.384 33.899 32.500 0.024 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.056 111.859 108.800 0.004 0.000 2.365 78 G HA2 0.022 3.981 3.960 -0.000 0.000 0.249 78 G HA3 0.022 3.981 3.960 -0.000 0.000 0.249 78 G C -0.309 174.591 174.900 0.001 0.000 1.288 78 G CA -0.059 45.041 45.100 0.000 0.000 0.887 78 G HN 1.007 nan 8.290 nan 0.000 0.524 79 D N 0.141 120.539 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.331 176.632 176.300 0.001 0.000 1.149 79 D CA 1.573 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.032 39.767 40.800 -0.001 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.867 114.832 115.700 -0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 80 S C 0.068 174.664 174.600 -0.007 0.000 1.115 80 S CA -0.753 57.453 58.200 0.010 0.000 0.889 80 S CB 3.061 66.276 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.418 123.334 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 81 V C -0.077 175.978 176.094 -0.066 0.000 1.074 81 V CA -0.624 61.636 62.300 -0.066 0.000 0.909 81 V CB -0.284 31.512 31.823 -0.046 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.053 122.683 118.700 -0.116 0.000 2.422 82 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 82 N C -0.955 174.443 175.510 -0.187 0.000 1.063 82 N CA -0.161 52.858 53.050 -0.051 0.000 0.959 82 N CB 1.293 39.763 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.686 122.961 120.300 -0.041 0.000 2.504 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 83 Y C 0.534 176.304 175.900 -0.216 0.000 0.974 83 Y CA -0.869 57.150 58.100 -0.134 0.000 1.232 83 Y CB 0.540 38.981 38.460 -0.033 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.051 124.442 120.570 -0.298 0.000 2.452 84 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 84 I C -0.014 175.746 176.117 -0.595 0.000 1.079 84 I CA -0.281 60.789 61.300 -0.382 0.000 1.387 84 I CB -0.475 37.223 38.000 -0.504 0.000 1.404 84 I HN 0.573 nan 8.210 nan 0.000 0.522 85 H N 3.622 122.657 119.070 -0.058 0.000 2.529 85 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 85 H C -0.079 175.424 175.328 0.291 0.000 1.152 85 H CA -0.635 55.481 56.048 0.113 0.000 1.202 85 H CB 1.836 31.650 29.762 0.086 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.966 126.076 122.820 0.483 0.000 2.253 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.316 86 A C -0.609 177.077 177.584 0.171 0.000 1.327 86 A CA -0.892 51.335 52.037 0.317 0.000 0.917 86 A CB -0.061 19.155 19.000 0.359 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.786 121.521 118.700 0.059 0.000 2.444 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 87 N C -1.064 174.412 175.510 -0.057 0.000 0.974 87 N CA -0.027 53.035 53.050 0.019 0.000 0.933 87 N CB 1.681 40.179 38.487 0.017 0.000 1.137 87 N HN 0.553 nan 8.380 nan 0.000 0.498 88 I N 1.039 121.591 120.570 -0.030 0.000 2.355 88 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 88 I C -0.315 175.789 176.117 -0.022 0.000 0.999 88 I CA -0.576 60.695 61.300 -0.048 0.000 1.163 88 I CB 1.340 39.332 38.000 -0.013 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.325 126.705 120.400 -0.033 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.608 176.898 176.300 -0.017 0.000 1.180 89 D CA -0.406 53.581 54.000 -0.021 0.000 0.894 89 D CB 1.387 42.174 40.800 -0.023 0.000 1.111 89 D HN 0.398 nan 8.370 nan 0.000 0.544 90 L N 2.035 123.254 121.223 -0.007 0.000 2.191 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 90 L C 2.416 179.286 176.870 -0.001 0.000 1.103 90 L CA 1.541 56.382 54.840 0.000 0.000 0.769 90 L CB -0.594 41.471 42.059 0.009 0.000 0.908 90 L HN 0.509 nan 8.230 nan 0.000 0.438 91 T N -3.809 110.742 114.554 -0.004 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.280 175.977 174.700 -0.005 0.000 1.057 91 T CA 0.538 62.636 62.100 -0.004 0.000 1.136 91 T CB -0.196 68.668 68.868 -0.005 0.000 0.874 91 T HN 0.143 nan 8.240 nan 0.000 0.466 92 Q N 1.771 121.566 119.800 -0.009 0.000 2.815 92 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 92 Q C 1.231 177.225 176.000 -0.010 0.000 1.354 92 Q CA 0.085 55.881 55.803 -0.011 0.000 0.953 92 Q CB 0.281 29.008 28.738 -0.018 0.000 1.613 92 Q HN 0.435 nan 8.270 nan 0.000 0.572 93 T N 0.418 114.970 114.554 -0.004 0.000 2.803 93 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 93 T C 1.547 176.247 174.700 0.001 0.000 1.052 93 T CA 1.572 63.672 62.100 0.001 0.000 1.136 93 T CB 0.385 69.256 68.868 0.006 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.289 124.108 122.820 -0.002 0.000 1.872 94 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 94 A C 1.221 178.800 177.584 -0.007 0.000 1.187 94 A CA 0.880 52.916 52.037 -0.001 0.000 0.614 94 A CB 0.012 19.011 19.000 -0.001 0.000 0.826 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 N N -0.666 118.024 118.700 -0.016 0.000 2.690 95 N HA 0.254 4.994 4.740 -0.000 0.000 0.255 95 N C -2.574 172.907 175.510 -0.049 0.000 1.195 95 N CA -0.876 52.156 53.050 -0.031 0.000 0.790 95 N CB 1.731 40.201 38.487 -0.028 0.000 1.216 95 N HN 0.073 nan 8.380 nan 0.000 0.528 96 P HA -0.018 nan 4.420 nan 0.000 0.218 96 P C 0.492 177.715 177.300 -0.129 0.000 1.152 96 P CA 0.723 63.780 63.100 -0.072 0.000 0.826 96 P CB 0.568 32.237 31.700 -0.052 0.000 0.790 97 V N 0.908 120.695 119.914 -0.211 0.000 2.465 97 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 97 V C 0.354 176.309 176.094 -0.233 0.000 1.045 97 V CA -0.227 61.858 62.300 -0.358 0.000 0.938 97 V CB 0.966 32.301 31.823 -0.813 0.000 0.986 97 V HN 0.149 nan 8.190 nan 0.000 0.467 98 S N 5.371 120.967 115.700 -0.173 0.000 2.549 98 S HA 0.813 5.282 4.470 -0.000 0.000 0.280 98 S C -1.111 173.477 174.600 -0.020 0.000 1.109 98 S CA -0.888 57.268 58.200 -0.074 0.000 0.905 98 S CB 1.647 64.824 63.200 -0.038 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.271 123.519 121.223 0.040 0.000 2.334 99 L HA 0.827 5.167 4.340 -0.000 0.000 0.272 99 L C -0.163 176.780 176.870 0.121 0.000 1.020 99 L CA -0.584 54.330 54.840 0.124 0.000 0.812 99 L CB 2.086 44.250 42.059 0.176 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.774 116.567 115.700 0.155 0.000 2.566 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 100 S C -0.853 173.842 174.600 0.158 0.000 1.157 100 S CA -0.822 57.456 58.200 0.131 0.000 0.938 100 S CB 1.785 65.044 63.200 0.098 0.000 1.087 100 S HN 0.720 nan 8.310 nan 0.000 0.474 101 A N 2.694 125.587 122.820 0.121 0.000 2.269 101 A HA 0.705 5.025 4.320 -0.000 0.000 0.302 101 A C 0.087 177.751 177.584 0.134 0.000 1.266 101 A CA -0.444 51.660 52.037 0.112 0.000 0.894 101 A CB 0.130 19.172 19.000 0.071 0.000 1.147 101 A HN 0.858 nan 8.150 nan 0.000 0.537 102 E N 0.699 121.025 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 102 E C 0.996 177.726 176.600 0.217 0.000 0.944 102 E CA -0.081 56.430 56.400 0.186 0.000 0.815 102 E CB 1.453 31.248 29.700 0.158 0.000 1.252 102 E HN 0.711 nan 8.360 nan 0.000 0.418 103 T N -1.494 113.140 114.554 0.132 0.000 2.777 103 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 103 T C 0.756 175.523 174.700 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 0.050 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.747 123.522 122.820 -0.075 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.689 176.573 177.584 -0.536 0.000 1.143 104 A CA -0.879 50.854 52.037 -0.506 0.000 0.728 104 A CB 0.880 19.705 19.000 -0.292 0.000 1.317 104 A HN 0.153 nan 8.150 nan 0.000 0.414 105 N N 1.745 119.958 118.700 -0.811 0.000 2.434 105 N HA 0.013 4.753 4.740 -0.000 0.000 0.273 105 N C -0.673 174.839 175.510 0.004 0.000 1.210 105 N CA 0.072 52.993 53.050 -0.215 0.000 0.992 105 N CB -0.255 38.120 38.487 -0.185 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.429 120.187 118.700 0.096 0.000 2.575 106 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 106 N C -0.589 174.896 175.510 -0.041 0.000 1.202 106 N CA -0.018 52.971 53.050 -0.102 0.000 0.945 106 N CB 0.213 38.533 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.531 117.305 115.700 0.124 0.000 2.488 107 S HA 0.017 4.487 4.470 -0.000 0.000 0.278 107 S C 1.442 176.080 174.600 0.065 0.000 1.259 107 S CA -0.526 57.756 58.200 0.136 0.000 1.061 107 S CB 0.543 63.837 63.200 0.157 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.707 121.439 118.700 0.053 0.000 2.387 108 N HA 0.146 4.886 4.740 -0.000 0.000 0.176 108 N C 1.058 176.592 175.510 0.039 0.000 1.022 108 N CA 0.636 53.702 53.050 0.026 0.000 0.883 108 N CB -0.601 37.885 38.487 -0.001 0.000 1.019 108 N HN 0.757 nan 8.380 nan 0.000 0.435 109 G N -0.197 108.647 108.800 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 -0.429 174.465 174.900 -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 0.972 120.845 119.914 -0.068 0.000 2.529 110 V HA 0.150 4.270 4.120 -0.000 0.000 0.292 110 V C 0.918 176.718 176.094 -0.489 0.000 1.028 110 V CA -0.019 62.170 62.300 -0.185 0.000 1.074 110 V CB 1.493 33.257 31.823 -0.099 0.000 0.958 110 V HN 0.421 nan 8.190 nan 0.000 0.481 111 D N 5.053 125.074 120.400 -0.632 0.000 2.455 111 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 111 D C 1.227 177.258 176.300 -0.448 0.000 1.224 111 D CA -0.123 53.283 54.000 -0.990 0.000 0.999 111 D CB 0.490 40.956 40.800 -0.557 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.381 120.765 120.570 -0.310 0.000 2.439 112 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 112 I C 1.556 177.682 176.117 0.015 0.000 1.139 112 I CA 0.400 61.665 61.300 -0.059 0.000 1.438 112 I CB -0.162 37.855 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.811 120.568 118.700 0.095 0.000 2.216 113 N HA -0.097 4.642 4.740 -0.000 0.000 0.183 113 N C 1.427 176.967 175.510 0.051 0.000 1.017 113 N CA 1.325 54.439 53.050 0.106 0.000 0.861 113 N CB -0.369 38.228 38.487 0.183 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.101 118.618 118.700 0.030 0.000 2.436 114 N HA 0.042 4.782 4.740 -0.000 0.000 0.178 114 N C 1.160 176.666 175.510 -0.008 0.000 1.026 114 N CA 0.495 53.555 53.050 0.016 0.000 0.880 114 N CB 0.538 39.039 38.487 0.023 0.000 1.061 114 N HN 0.107 nan 8.380 nan 0.000 0.434 115 G N -0.091 108.684 108.800 -0.041 0.000 3.107 115 G HA2 0.543 4.503 3.960 -0.000 0.000 0.232 115 G HA3 0.543 4.503 3.960 -0.000 0.000 0.232 115 G C -0.484 174.390 174.900 -0.043 0.000 1.339 115 G CA -0.193 44.882 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.890 113.786 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.333 4.470 -0.000 0.000 0.284 116 S C 0.420 174.993 174.600 -0.045 0.000 1.146 116 S CA 0.446 58.627 58.200 -0.033 0.000 0.997 116 S CB 1.177 64.364 63.200 -0.022 0.000 1.081 116 S HN 2.072 nan 8.310 nan 0.000 0.553 117 G N -0.790 107.989 108.800 -0.035 0.000 2.462 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 117 G C -1.586 173.296 174.900 -0.030 0.000 1.295 117 G CA -0.744 44.334 45.100 -0.036 0.000 0.941 117 G HN 0.831 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.553 119.914 -0.026 0.000 2.370 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.283 118 V C 0.357 176.446 176.094 -0.008 0.000 1.023 118 V CA -0.637 61.654 62.300 -0.016 0.000 0.857 118 V CB 1.286 33.098 31.823 -0.018 0.000 0.985 118 V HN 0.998 nan 8.190 nan 0.000 0.443 119 L N 6.432 127.663 121.223 0.013 0.000 2.290 119 L HA 0.490 4.829 4.340 -0.000 0.000 0.284 119 L C -0.070 176.842 176.870 0.071 0.000 1.078 119 L CA 0.344 55.214 54.840 0.049 0.000 0.815 119 L CB 0.496 42.614 42.059 0.099 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.494 124.942 120.400 0.080 0.000 2.292 120 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 120 K C -1.689 175.031 176.600 0.201 0.000 0.940 120 K CA -0.787 55.567 56.287 0.111 0.000 0.811 120 K CB 2.552 35.056 32.500 0.006 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.491 123.592 119.914 0.311 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.090 175.181 176.094 0.295 0.000 1.115 121 V CA -0.830 61.650 62.300 0.300 0.000 0.912 121 V CB 1.391 33.345 31.823 0.220 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.001 126.369 119.300 0.112 0.000 2.593 122 C HA 0.559 5.019 4.460 -0.000 0.000 0.409 122 C C 1.221 176.211 174.990 0.001 0.000 1.304 122 C CA 0.418 59.288 59.018 -0.248 0.000 2.007 122 C CB -0.344 27.167 27.740 -0.381 0.000 2.614 122 C HN 0.979 nan 8.230 nan 0.000 0.585 123 F N 1.352 121.240 119.950 -0.104 0.000 2.784 123 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 123 F C 0.083 175.847 175.800 -0.060 0.000 1.026 123 F CA -0.299 57.659 58.000 -0.070 0.000 1.188 123 F CB -0.078 38.872 39.000 -0.082 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.856 120.916 120.400 -0.566 0.000 2.819 124 D HA 0.521 5.161 4.640 -0.000 0.000 0.232 124 D C -1.216 174.878 176.300 -0.344 0.000 1.160 124 D CA -0.312 53.493 54.000 -0.326 0.000 0.858 124 D CB 2.769 43.436 40.800 -0.221 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.319 122.733 120.570 -0.261 0.000 2.390 125 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 125 I C -0.466 175.492 176.117 -0.266 0.000 1.016 125 I CA -0.839 60.238 61.300 -0.372 0.000 1.151 125 I CB 1.787 39.536 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 -0.249 0.000 2.333 126 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 126 V C 0.293 176.295 176.094 -0.152 0.000 1.028 126 V CA -0.373 61.831 62.300 -0.161 0.000 0.851 126 V CB 1.313 33.067 31.823 -0.116 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.176 118.656 114.554 -0.124 0.000 2.743 127 T HA 0.513 4.863 4.350 -0.000 0.000 0.293 127 T C 0.396 175.057 174.700 -0.065 0.000 0.945 127 T CA -0.376 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.973 69.791 68.868 -0.084 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.093 114.431 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.355 175.040 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.697 70.546 68.868 -0.031 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.349 115.339 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 129 S C 1.608 176.201 174.600 -0.011 0.000 1.080 129 S CA -0.292 57.899 58.200 -0.015 0.000 0.925 129 S CB 0.527 63.718 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.147 108.942 108.800 -0.009 0.000 2.430 130 G HA2 0.043 4.002 3.960 -0.000 0.000 0.216 130 G HA3 0.043 4.002 3.960 -0.000 0.000 0.216 130 G C 1.323 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.278 46.374 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.316 112.232 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.374 176.067 174.700 -0.013 0.000 1.024 131 T CA 1.110 63.204 62.100 -0.010 0.000 1.158 131 T CB 0.208 69.071 68.868 -0.010 0.000 0.867 131 T HN 0.396 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 -1.406 173.478 174.900 -0.028 0.000 1.168 132 G CA -0.449 44.638 45.100 -0.022 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.197 121.090 119.914 -0.035 0.000 2.509 133 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 133 V C 1.436 177.507 176.094 -0.039 0.000 1.047 133 V CA 0.474 62.749 62.300 -0.043 0.000 0.952 133 V CB 1.067 32.857 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.151 114.681 114.554 -0.040 0.000 2.988 134 T HA 0.158 4.508 4.350 -0.000 0.000 0.240 134 T C 0.661 175.338 174.700 -0.039 0.000 1.014 134 T CA 0.591 62.670 62.100 -0.035 0.000 1.155 134 T CB 0.235 69.085 68.868 -0.031 0.000 0.872 134 T HN 0.792 nan 8.240 nan 0.000 0.440 135 S N 0.083 115.754 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 135 S C -1.307 173.254 174.600 -0.066 0.000 1.135 135 S CA -0.821 57.348 58.200 -0.051 0.000 0.858 135 S CB 2.090 65.263 63.200 -0.046 0.000 1.114 135 S HN 0.267 nan 8.310 nan 0.000 0.468 136 T N 1.882 116.399 114.554 -0.062 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.099 173.565 174.700 -0.059 0.000 0.993 136 T CA -0.705 61.354 62.100 -0.069 0.000 0.975 136 T CB 1.382 70.214 68.868 -0.059 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.144 124.498 120.400 -0.076 0.000 2.502 137 K HA 0.511 4.830 4.320 -0.000 0.000 0.254 137 K C -2.933 173.631 176.600 -0.060 0.000 0.947 137 K CA -2.222 54.028 56.287 -0.062 0.000 0.834 137 K CB 1.534 33.993 32.500 -0.068 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.172 nan 4.420 nan 0.000 0.281 138 P C -0.152 177.144 177.300 -0.008 0.000 1.249 138 P CA -0.644 62.452 63.100 -0.006 0.000 0.810 138 P CB 0.612 32.326 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 0.014 4.184 4.170 -0.000 0.000 0.284 139 I C 1.040 177.170 176.117 0.021 0.000 1.159 139 I CA -0.179 61.132 61.300 0.018 0.000 1.423 139 I CB 0.717 38.737 38.000 0.034 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.244 127.168 119.914 0.017 0.000 2.763 140 V HA -0.048 4.072 4.120 -0.000 0.000 0.306 140 V C 0.467 176.566 176.094 0.009 0.000 1.059 140 V CA -0.000 62.305 62.300 0.009 0.000 1.138 140 V CB 0.771 32.600 31.823 0.009 0.000 0.940 140 V HN 0.726 nan 8.190 nan 0.000 0.489 141 Q N 4.167 123.965 119.800 -0.004 0.000 2.509 141 Q HA 0.283 4.623 4.340 -0.000 0.000 0.230 141 Q C -0.277 175.718 176.000 -0.009 0.000 1.089 141 Q CA -0.276 55.521 55.803 -0.010 0.000 0.901 141 Q CB 0.883 29.605 28.738 -0.027 0.000 1.208 141 Q HN 0.789 nan 8.270 nan 0.000 0.529 142 T N 1.528 116.080 114.554 -0.002 0.000 2.817 142 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 142 T C 0.284 174.979 174.700 -0.009 0.000 0.958 142 T CA 0.117 62.216 62.100 -0.002 0.000 1.157 142 T CB 0.419 69.290 68.868 0.006 0.000 0.898 142 T HN 0.262 nan 8.240 nan 0.000 0.536 143 S N 3.381 119.075 115.700 -0.009 0.000 2.475 143 S HA 0.245 4.715 4.470 -0.000 0.000 0.249 143 S C 0.400 174.995 174.600 -0.009 0.000 1.298 143 S CA -0.817 57.376 58.200 -0.012 0.000 1.125 143 S CB 0.402 63.593 63.200 -0.014 0.000 1.054 143 S HN 0.697 nan 8.310 nan 0.000 0.484 144 T N 4.543 119.092 114.554 -0.008 0.000 2.752 144 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 144 T C -0.041 174.655 174.700 -0.006 0.000 0.923 144 T CA 0.036 62.133 62.100 -0.004 0.000 1.112 144 T CB -0.155 68.713 68.868 -0.002 0.000 0.884 144 T HN 0.340 nan 8.240 nan 0.000 0.525 145 L N 2.373 123.594 121.223 -0.004 0.000 2.350 145 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 145 L C 1.006 177.874 176.870 -0.003 0.000 1.015 145 L CA -0.897 53.940 54.840 -0.005 0.000 0.821 145 L CB 2.051 44.106 42.059 -0.007 0.000 1.370 145 L HN 0.396 nan 8.230 nan 0.000 0.416 146 D N -0.396 120.002 120.400 -0.003 0.000 2.394 146 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 146 D C 0.137 176.435 176.300 -0.004 0.000 1.028 146 D CA 0.863 54.861 54.000 -0.002 0.000 0.937 146 D CB 0.731 41.530 40.800 -0.001 0.000 1.072 146 D HN 0.303 nan 8.370 nan 0.000 0.457 147 S N -0.673 115.024 115.700 -0.006 0.000 2.538 147 S HA 0.636 5.106 4.470 -0.000 0.000 0.288 147 S C -0.952 173.643 174.600 -0.009 0.000 1.108 147 S CA -0.700 57.495 58.200 -0.007 0.000 0.971 147 S CB 0.726 63.922 63.200 -0.007 0.000 1.041 147 S HN 0.104 nan 8.310 nan 0.000 0.483 148 I N 3.116 123.680 120.570 -0.010 0.000 2.433 148 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 148 I C -0.321 175.789 176.117 -0.012 0.000 1.001 148 I CA -0.451 60.843 61.300 -0.011 0.000 1.119 148 I CB 2.256 40.249 38.000 -0.011 0.000 1.289 148 I HN 0.501 nan 8.210 nan 0.000 0.438 149 S N 5.288 120.980 115.700 -0.012 0.000 2.328 149 S HA 0.340 4.810 4.470 -0.000 0.000 0.204 149 S C -0.395 174.197 174.600 -0.013 0.000 1.475 149 S CA -0.381 57.811 58.200 -0.013 0.000 1.148 149 S CB 0.910 64.103 63.200 -0.012 0.000 1.077 149 S HN 0.367 nan 8.310 nan 0.000 0.479 150 V N 2.778 122.683 119.914 -0.014 0.000 2.850 150 V HA 0.455 4.575 4.120 -0.000 0.000 0.315 150 V C 0.195 176.280 176.094 -0.015 0.000 1.064 150 V CA -0.621 61.671 62.300 -0.014 0.000 0.979 150 V CB 1.863 33.678 31.823 -0.013 0.000 1.039 150 V HN 0.653 nan 8.190 nan 0.000 0.452 151 N N 2.060 120.752 118.700 -0.014 0.000 2.322 151 N HA 0.138 4.878 4.740 -0.000 0.000 0.186 151 N C -0.484 175.018 175.510 -0.014 0.000 1.037 151 N CA 0.635 53.676 53.050 -0.014 0.000 0.869 151 N CB 0.350 38.829 38.487 -0.012 0.000 1.036 151 N HN 0.719 nan 8.380 nan 0.000 0.439 152 D N -0.500 119.892 120.400 -0.013 0.000 2.490 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 152 D C -0.822 175.471 176.300 -0.012 0.000 1.053 152 D CA -0.370 53.622 54.000 -0.012 0.000 0.914 152 D CB 2.731 43.525 40.800 -0.011 0.000 1.431 152 D HN -0.099 nan 8.370 nan 0.000 0.483 153 M N 0.517 120.110 119.600 -0.012 0.000 2.421 153 M HA 0.467 4.947 4.480 -0.000 0.000 0.287 153 M C -1.841 174.453 176.300 -0.010 0.000 1.183 153 M CA -0.240 55.053 55.300 -0.011 0.000 0.916 153 M CB 2.357 34.950 32.600 -0.012 0.000 1.701 153 M HN 0.323 nan 8.290 nan 0.000 0.470 154 T N 3.308 117.856 114.554 -0.010 0.000 2.890 154 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 154 T C -1.109 173.586 174.700 -0.009 0.000 0.993 154 T CA -0.512 61.583 62.100 -0.009 0.000 0.979 154 T CB 1.432 70.295 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.282 123.191 119.914 -0.008 0.000 2.435 155 V HA 0.388 4.508 4.120 -0.000 0.000 0.290 155 V C 1.210 177.299 176.094 -0.007 0.000 1.030 155 V CA -0.496 61.799 62.300 -0.008 0.000 0.881 155 V CB 1.724 33.543 31.823 -0.007 0.000 0.983 155 V HN 1.056 nan 8.190 nan 0.000 0.445 156 S N 2.301 117.996 115.700 -0.008 0.000 2.503 156 S HA 0.211 4.681 4.470 -0.000 0.000 0.215 156 S C 1.064 175.661 174.600 -0.006 0.000 1.003 156 S CA 0.406 58.602 58.200 -0.007 0.000 0.910 156 S CB 0.534 63.729 63.200 -0.009 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.808 109.604 108.800 -0.006 0.000 2.887 157 G HA2 0.653 4.613 3.960 -0.000 0.000 0.210 157 G HA3 0.653 4.613 3.960 -0.000 0.000 0.210 157 G C -0.514 174.385 174.900 -0.003 0.000 1.964 157 G CA -0.177 44.920 45.100 -0.004 0.000 0.738 157 G HN 0.428 nan 8.290 nan 0.000 0.790 158 S N -1.024 114.675 115.700 -0.002 0.000 2.570 158 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 158 S C -1.331 173.268 174.600 -0.002 0.000 1.149 158 S CA -0.417 57.782 58.200 -0.001 0.000 0.837 158 S CB 1.798 64.998 63.200 0.001 0.000 1.124 158 S HN 0.399 nan 8.310 nan 0.000 0.465 159 I N 1.840 122.409 120.570 -0.002 0.000 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.728 175.388 176.117 -0.002 0.000 0.992 159 I CA -0.540 60.758 61.300 -0.003 0.000 1.154 159 I CB 1.456 39.453 38.000 -0.005 0.000 1.315 159 I HN 0.512 nan 8.210 nan 0.000 0.448 160 D N 6.567 126.966 120.400 -0.001 0.000 2.313 160 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 160 D C -0.540 175.759 176.300 -0.002 0.000 1.142 160 D CA -0.215 53.785 54.000 0.000 0.000 0.847 160 D CB 1.043 41.845 40.800 0.003 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.042 121.954 119.914 -0.003 0.000 2.630 161 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 161 V C -2.420 173.670 176.094 -0.007 0.000 1.046 161 V CA -2.325 59.970 62.300 -0.008 0.000 0.934 161 V CB 1.309 33.125 31.823 -0.011 0.000 1.003 161 V HN 0.404 nan 8.190 nan 0.000 0.451 162 P HA 0.283 nan 4.420 nan 0.000 0.265 162 P C -0.614 176.678 177.300 -0.014 0.000 1.222 162 P CA 0.103 63.196 63.100 -0.011 0.000 0.767 162 P CB 0.631 32.321 31.700 -0.017 0.000 0.801 163 V N 5.110 125.025 119.914 0.002 0.000 2.394 163 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 163 V C 0.126 176.243 176.094 0.039 0.000 1.031 163 V CA -0.325 61.984 62.300 0.015 0.000 0.881 163 V CB 1.295 33.133 31.823 0.025 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.425 122.261 119.800 0.059 0.000 2.340 164 Q HA 0.661 5.000 4.340 -0.000 0.000 0.268 164 Q C -0.239 175.970 176.000 0.349 0.000 1.031 164 Q CA -0.395 55.504 55.803 0.160 0.000 0.804 164 Q CB 2.321 31.105 28.738 0.076 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.304 114.433 114.554 0.304 0.000 2.856 165 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 165 T C -1.034 173.686 174.700 0.034 0.000 1.008 165 T CA -0.848 61.375 62.100 0.204 0.000 0.997 165 T CB 1.198 70.127 68.868 0.102 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.533 122.626 121.223 -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 -0.216 54.387 54.840 -0.395 0.000 0.836 166 L CB 2.642 44.059 42.059 -1.070 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.910 118.382 114.554 -0.136 0.000 2.842 167 T HA 0.542 4.892 4.350 -0.000 0.000 0.308 167 T C -0.712 173.960 174.700 -0.046 0.000 1.041 167 T CA -0.338 61.727 62.100 -0.059 0.000 0.964 167 T CB 1.050 69.904 68.868 -0.024 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.905 123.800 119.914 -0.032 0.000 2.370 168 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 168 V C 0.302 176.422 176.094 0.042 0.000 1.029 168 V CA -0.789 61.512 62.300 0.001 0.000 0.870 168 V CB 1.408 33.228 31.823 -0.004 0.000 0.984 168 V HN 0.725 nan 8.190 nan 0.000 0.451 169 E N 3.981 124.212 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.223 177.870 176.600 0.078 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.085 30.814 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.476 125.348 122.820 0.087 0.000 1.958 170 A HA -0.020 4.300 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 1.594 53.688 52.037 0.095 0.000 0.642 170 A CB -0.397 18.669 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.179 105.662 108.800 0.068 0.000 2.479 171 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 171 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 171 G C -0.046 174.854 174.900 -0.001 0.000 1.295 171 G CA 0.158 45.283 45.100 0.042 0.000 0.922 171 G HN 1.018 nan 8.290 nan 0.000 0.582 172 N N -1.491 117.188 118.700 -0.035 0.000 2.857 172 N HA -0.057 4.683 4.740 -0.000 0.000 0.242 172 N C 1.616 177.067 175.510 -0.098 0.000 0.983 172 N CA 3.374 56.365 53.050 -0.097 0.000 0.934 172 N CB -0.968 37.413 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.760 107.013 108.800 -0.044 0.000 2.145 173 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.145 173 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.145 173 G C -0.576 174.335 174.900 0.017 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 0.767 122.015 121.223 0.042 0.000 2.317 174 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 174 L C -0.119 176.833 176.870 0.136 0.000 1.024 174 L CA -0.759 54.147 54.840 0.110 0.000 0.810 174 L CB 1.863 44.006 42.059 0.140 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.359 124.273 119.800 0.190 0.000 2.337 175 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 175 Q C -1.997 174.126 176.000 0.204 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.191 0.000 0.794 175 Q CB 1.691 30.562 28.738 0.222 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.172 124.467 121.223 0.120 0.000 2.343 176 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 176 L C -0.490 176.407 176.870 0.045 0.000 0.996 176 L CA -0.693 54.161 54.840 0.023 0.000 0.831 176 L CB 1.956 43.992 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.420 124.269 119.800 0.083 0.000 2.465 177 Q HA 0.413 4.753 4.340 -0.000 0.000 0.237 177 Q C -1.205 174.817 176.000 0.036 0.000 1.051 177 Q CA -0.667 55.203 55.803 0.112 0.000 0.874 177 Q CB 1.207 30.136 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.355 123.577 121.223 -0.003 0.000 2.312 178 L HA 0.435 4.774 4.340 -0.000 0.000 0.281 178 L C 0.316 177.281 176.870 0.158 0.000 1.070 178 L CA 0.076 54.956 54.840 0.067 0.000 0.805 178 L CB 1.658 43.744 42.059 0.044 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.522 117.185 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 -0.000 0.000 0.364 179 T C -0.313 174.453 174.700 0.112 0.000 1.161 179 T CA -0.682 61.514 62.100 0.161 0.000 1.155 179 T CB 0.441 69.359 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.271 123.753 120.400 0.137 0.000 2.258 180 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 180 K C -0.487 176.068 176.600 -0.075 0.000 1.051 180 K CA -0.426 55.804 56.287 -0.096 0.000 0.923 180 K CB 0.485 32.707 32.500 -0.464 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.380 123.734 120.400 -0.076 0.000 2.397 181 K HA 0.127 4.447 4.320 -0.000 0.000 0.253 181 K C -0.358 176.211 176.600 -0.051 0.000 0.932 181 K CA -0.787 55.472 56.287 -0.046 0.000 0.795 181 K CB 1.425 33.912 32.500 -0.022 0.000 1.159 181 K HN 0.797 nan 8.250 nan 0.000 0.424 182 N N 2.432 121.104 118.700 -0.046 0.000 2.753 182 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 182 N C -0.777 174.696 175.510 -0.062 0.000 1.097 182 N CA 1.211 54.234 53.050 -0.044 0.000 0.786 182 N CB -1.074 37.394 38.487 -0.031 0.000 1.137 182 N HN 0.965 nan 8.380 nan 0.000 0.566 183 N N -1.948 116.697 118.700 -0.093 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.025 175.424 175.510 -0.102 0.000 1.115 183 N CA 1.445 54.421 53.050 -0.123 0.000 0.724 183 N CB -0.966 37.463 38.487 -0.096 0.000 1.090 183 N HN 0.772 nan 8.380 nan 0.000 0.558 184 D N -0.459 119.892 120.400 -0.082 0.000 3.093 184 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 184 D C -0.052 176.248 176.300 0.000 0.000 1.512 184 D CA -0.217 53.767 54.000 -0.027 0.000 1.420 184 D CB 0.080 40.867 40.800 -0.022 0.000 1.166 184 D HN 0.074 nan 8.370 nan 0.000 0.285 185 L N 2.410 123.655 121.223 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 -0.192 0.000 1.121 185 L CA -0.010 54.817 54.840 -0.022 0.000 0.845 185 L CB 1.103 43.196 42.059 0.056 0.000 1.143 185 L HN 0.006 nan 8.230 nan 0.000 0.452 186 V N 6.863 126.537 119.914 -0.400 0.000 2.483 186 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 186 V C -0.084 175.836 176.094 -0.289 0.000 1.027 186 V CA -0.540 61.530 62.300 -0.383 0.000 0.855 186 V CB 1.589 33.073 31.823 -0.566 0.000 0.995 186 V HN 0.572 nan 8.190 nan 0.000 0.424 187 I N 4.879 125.384 120.570 -0.109 0.000 2.330 187 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 187 I C -0.427 175.675 176.117 -0.025 0.000 1.001 187 I CA -0.704 60.560 61.300 -0.061 0.000 1.193 187 I CB 1.793 39.764 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 0.199 176.117 176.094 -0.293 0.000 1.037 188 V CA -0.694 61.526 62.300 -0.132 0.000 0.900 188 V CB 1.235 32.969 31.823 -0.148 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.636 123.967 120.500 -0.281 0.000 2.338 189 R HA 0.557 4.897 4.340 -0.000 0.000 0.317 189 R C -1.217 174.729 176.300 -0.590 0.000 0.968 189 R CA -0.370 55.498 56.100 -0.386 0.000 0.849 189 R CB 1.358 31.516 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.331 123.022 119.950 -0.432 0.000 2.410 190 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 190 F C -0.028 175.439 175.800 -0.554 0.000 1.106 190 F CA 0.068 57.902 58.000 -0.276 0.000 1.163 190 F CB 0.529 39.520 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.501 120.606 119.950 0.258 0.000 2.626 191 F HA 0.760 5.287 4.527 0.000 0.000 0.311 191 F C 0.479 176.360 175.800 0.135 0.000 1.088 191 F CA -0.983 57.115 58.000 0.162 0.000 0.949 191 F CB 1.630 40.688 39.000 0.098 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.670 109.659 108.800 0.315 0.000 2.627 192 G HA2 0.146 4.106 3.960 -0.000 0.000 0.214 192 G HA3 0.146 4.106 3.960 -0.000 0.000 0.214 192 G C -1.289 173.688 174.900 0.128 0.000 1.331 192 G CA -0.671 44.535 45.100 0.177 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.406 115.337 115.700 0.072 0.000 2.789 193 S HA 0.543 5.013 4.470 -0.000 0.000 0.286 193 S C 0.064 174.654 174.600 -0.015 0.000 1.153 193 S CA -0.333 57.891 58.200 0.040 0.000 1.084 193 S CB 1.622 64.843 63.200 0.035 0.000 1.036 193 S HN 1.181 nan 8.310 nan 0.000 0.484 194 V N 3.770 123.652 119.914 -0.054 0.000 2.572 194 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 194 V C 0.453 176.432 176.094 -0.191 0.000 1.039 194 V CA -0.127 62.075 62.300 -0.163 0.000 1.055 194 V CB 0.821 32.460 31.823 -0.306 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.506 118.076 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.587 173.867 174.600 -0.243 0.000 1.134 195 S CA -1.032 57.043 58.200 -0.209 0.000 0.897 195 S CB 1.253 64.370 63.200 -0.138 0.000 1.094 195 S HN 0.875 nan 8.310 nan 0.000 0.473 196 N N -0.263 118.284 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.598 4.740 -0.000 0.000 0.271 196 N C -1.251 174.054 175.510 -0.340 0.000 1.146 196 N CA 0.888 53.780 53.050 -0.263 0.000 0.711 196 N CB -1.251 37.118 38.487 -0.196 0.000 0.883 196 N HN 0.818 nan 8.380 nan 0.000 0.548 197 I N 0.072 120.377 120.570 -0.443 0.000 2.841 197 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 197 I C -1.096 174.709 176.117 -0.521 0.000 1.304 197 I CA -0.357 60.614 61.300 -0.549 0.000 1.019 197 I CB 2.026 39.563 38.000 -0.770 0.000 1.282 197 I HN 0.229 nan 8.210 nan 0.000 0.432 198 Q N 4.414 123.922 119.800 -0.486 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.033 174.993 176.000 0.043 0.000 1.045 198 Q CA -1.172 54.428 55.803 -0.338 0.000 0.861 198 Q CB 1.879 30.168 28.738 -0.748 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.268 120.219 120.400 0.146 0.000 2.412 199 K HA 0.328 4.648 4.320 -0.000 0.000 0.281 199 K C 0.568 177.075 176.600 -0.155 0.000 1.027 199 K CA 0.466 56.812 56.287 0.098 0.000 0.989 199 K CB 0.245 32.812 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.234 110.527 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G C -0.702 173.930 174.900 -0.446 0.000 0.977 200 G CA -0.028 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 0.896 121.991 121.300 -0.342 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.638 177.091 176.519 -0.110 0.000 1.197 201 W CA -0.716 56.531 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 1.396 120.162 118.700 0.110 0.000 2.399 202 N HA 0.187 4.927 4.740 -0.000 0.000 0.250 202 N C -0.210 175.377 175.510 0.129 0.000 1.272 202 N CA -0.132 52.965 53.050 0.078 0.000 0.928 202 N CB 0.427 38.949 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.513 121.166 119.600 0.089 0.000 2.180 203 M HA 0.079 4.559 4.480 -0.000 0.000 0.358 203 M C 1.393 177.778 176.300 0.141 0.000 1.233 203 M CA -0.050 55.307 55.300 0.095 0.000 1.114 203 M CB 0.982 33.627 32.600 0.074 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.471 118.237 115.700 0.110 0.000 2.368 204 S HA -0.048 4.422 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 0.859 59.127 58.200 0.113 0.000 0.999 204 S CB -0.596 62.639 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.451 110.324 108.800 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 -0.216 174.804 174.900 0.201 0.000 1.521 205 G CA -0.090 45.085 45.100 0.124 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.029 114.627 114.554 0.171 0.000 2.932 206 T HA 0.154 4.504 4.350 -0.000 0.000 0.312 206 T C -0.688 174.212 174.700 0.334 0.000 1.071 206 T CA 0.199 62.424 62.100 0.208 0.000 1.128 206 T CB 0.722 69.663 68.868 0.121 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.047 122.365 121.300 0.029 0.000 2.436 207 W HA 0.493 5.153 4.660 0.000 0.000 0.347 207 W C -0.383 176.156 176.519 0.034 0.000 1.136 207 W CA -1.218 56.149 57.345 0.037 0.000 1.286 207 W CB 0.488 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 3.304 123.339 119.914 0.202 0.000 2.572 208 V HA -0.057 4.063 4.120 -0.000 0.000 0.291 208 V C -0.070 176.141 176.094 0.194 0.000 1.039 208 V CA -0.357 62.026 62.300 0.138 0.000 1.055 208 V CB -0.204 31.672 31.823 0.087 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.137 123.635 120.400 0.163 0.000 2.400 209 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 209 D C 1.179 177.620 176.300 0.235 0.000 1.157 209 D CA -0.118 53.994 54.000 0.187 0.000 0.889 209 D CB 0.493 41.390 40.800 0.162 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.739 122.354 120.500 0.192 0.000 2.119 210 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 210 R C -0.844 175.555 176.300 0.166 0.000 1.146 210 R CA 1.445 57.643 56.100 0.164 0.000 0.962 210 R CB -0.756 29.617 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.223 211 P C 0.280 177.580 177.300 -0.000 0.000 1.151 211 P CA 1.181 64.331 63.100 0.084 0.000 0.787 211 P CB 0.084 31.828 31.700 0.074 0.000 0.788 212 F N -1.166 118.842 119.950 0.098 0.000 2.727 212 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 212 F C 1.198 177.107 175.800 0.180 0.000 1.097 212 F CA -0.337 57.744 58.000 0.135 0.000 1.330 212 F CB 0.062 39.138 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.576 123.236 120.500 0.265 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.296 174.109 176.300 0.175 0.000 1.064 213 R CA -1.491 54.721 56.100 0.187 0.000 1.000 213 R CB -0.067 30.320 30.300 0.146 0.000 0.973 213 R HN -0.060 nan 8.270 nan 0.000 0.438 214 P HA 0.092 nan 4.420 nan 0.000 0.276 214 P C -0.217 177.144 177.300 0.102 0.000 1.261 214 P CA -0.250 62.955 63.100 0.176 0.000 0.800 214 P CB 0.946 32.720 31.700 0.123 0.000 1.066 215 A N 0.635 123.516 122.820 0.102 0.000 1.929 215 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 215 A C 1.204 178.817 177.584 0.050 0.000 1.176 215 A CA 1.704 53.782 52.037 0.069 0.000 0.628 215 A CB -0.929 18.110 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.538 121.310 122.820 0.047 0.000 2.430 216 A HA 0.580 4.899 4.320 -0.000 0.000 0.300 216 A C -0.264 177.317 177.584 -0.004 0.000 1.124 216 A CA -0.221 51.829 52.037 0.023 0.000 0.766 216 A CB 0.810 19.826 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.099 122.002 119.914 -0.018 0.000 2.434 217 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 217 V C -0.518 175.541 176.094 -0.058 0.000 1.005 217 V CA 0.327 62.603 62.300 -0.041 0.000 1.089 217 V CB 0.154 31.963 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.063 124.797 119.800 -0.110 0.000 2.303 218 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 218 Q C -0.160 175.792 176.000 -0.080 0.000 0.941 218 Q CA -0.094 55.633 55.803 -0.126 0.000 0.931 218 Q CB 1.617 30.187 28.738 -0.279 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.741 119.417 115.700 -0.040 0.000 2.411 219 S HA 0.369 4.839 4.470 -0.000 0.000 0.304 219 S C 0.184 174.799 174.600 0.025 0.000 1.098 219 S CA -0.489 57.731 58.200 0.034 0.000 1.068 219 S CB 0.046 63.187 63.200 -0.098 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.862 125.147 121.223 0.104 0.000 2.265 220 L HA 0.434 4.773 4.340 -0.000 0.000 0.289 220 L C -0.259 176.684 176.870 0.121 0.000 1.033 220 L CA -0.874 54.037 54.840 0.118 0.000 0.814 220 L CB 1.088 43.236 42.059 0.149 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.660 122.558 119.914 -0.026 0.000 2.555 221 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 221 V C 0.831 176.637 176.094 -0.480 0.000 1.044 221 V CA -0.159 61.995 62.300 -0.243 0.000 1.026 221 V CB 0.985 32.687 31.823 -0.200 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.359 110.414 108.800 -1.241 0.000 3.140 222 G HA2 0.632 4.592 3.960 -0.000 0.000 0.271 222 G HA3 0.632 4.592 3.960 -0.000 0.000 0.271 222 G C -1.363 172.849 174.900 -1.146 0.000 1.370 222 G CA -0.430 43.590 45.100 -1.800 0.000 1.014 222 G HN 0.754 nan 8.290 nan 0.000 0.541 223 H N -0.932 117.663 119.070 -0.792 0.000 2.996 223 H HA 0.384 4.940 4.556 -0.000 0.000 0.368 223 H C -1.450 173.810 175.328 -0.113 0.000 1.185 223 H CA -0.576 55.287 56.048 -0.308 0.000 1.160 223 H CB 1.951 31.619 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.312 121.995 119.950 -0.445 0.000 2.404 224 F HA 0.374 4.900 4.527 -0.000 0.000 0.358 224 F C 1.044 176.673 175.800 -0.284 0.000 1.120 224 F CA -0.375 57.483 58.000 -0.237 0.000 1.144 224 F CB 0.880 39.787 39.000 -0.156 0.000 1.133 224 F HN 0.516 nan 8.300 nan 0.000 0.495 225 A N 2.891 125.786 122.820 0.125 0.000 2.566 225 A HA 0.389 4.709 4.320 -0.000 0.000 0.245 225 A C 1.327 178.990 177.584 0.132 0.000 1.056 225 A CA 0.541 52.676 52.037 0.163 0.000 0.757 225 A CB -0.772 18.320 19.000 0.152 0.000 0.979 225 A HN 1.601 nan 8.150 nan 0.000 0.508 226 G N 2.177 111.070 108.800 0.154 0.000 2.160 226 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 226 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 226 G C 0.243 175.203 174.900 0.101 0.000 1.008 226 G CA 0.822 45.992 45.100 0.116 0.000 0.724 226 G HN 1.007 nan 8.290 nan 0.000 0.514 227 R N -1.045 119.529 120.500 0.123 0.000 2.869 227 R HA 0.534 4.874 4.340 -0.000 0.000 0.263 227 R C -0.255 176.152 176.300 0.178 0.000 1.066 227 R CA -0.303 55.850 56.100 0.089 0.000 0.960 227 R CB 0.747 31.062 30.300 0.025 0.000 1.221 227 R HN 0.146 nan 8.270 nan 0.000 0.474 228 D N -1.162 119.328 120.400 0.150 0.000 2.424 228 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 228 D C -0.161 176.255 176.300 0.193 0.000 1.150 228 D CA -0.200 53.923 54.000 0.205 0.000 0.831 228 D CB 0.360 41.233 40.800 0.122 0.000 0.981 228 D HN 0.453 nan 8.370 nan 0.000 0.500 229 T N -1.626 113.022 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 229 T C 0.236 175.128 174.700 0.320 0.000 1.000 229 T CA -0.672 61.546 62.100 0.196 0.000 1.042 229 T CB 1.911 70.841 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.536 117.440 115.700 0.340 0.000 2.745 230 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 230 S C -0.883 173.876 174.600 0.265 0.000 1.137 230 S CA -1.044 57.286 58.200 0.217 0.000 0.900 230 S CB 1.305 64.570 63.200 0.109 0.000 1.176 230 S HN 1.146 nan 8.310 nan 0.000 0.520 231 F N -1.801 118.012 119.950 -0.228 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.011 174.594 175.800 -0.324 0.000 1.141 231 F CA -0.929 56.866 58.000 -0.340 0.000 0.941 231 F CB 1.397 40.030 39.000 -0.611 0.000 1.349 231 F HN 1.022 nan 8.300 nan 0.000 0.464 232 H N 1.502 120.360 119.070 -0.354 0.000 2.954 232 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 232 H C -1.946 173.326 175.328 -0.095 0.000 1.122 232 H CA -0.916 54.959 56.048 -0.288 0.000 1.217 232 H CB 2.097 31.737 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.023 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.187 175.025 176.117 0.159 0.000 1.003 233 I CA -0.840 60.525 61.300 0.107 0.000 1.127 233 I CB 2.085 40.265 38.000 0.299 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.200 126.703 120.400 0.171 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.435 175.888 176.300 0.038 0.000 1.076 234 D CA 0.008 54.089 54.000 0.134 0.000 0.849 234 D CB 1.416 42.350 40.800 0.223 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.258 123.800 120.570 -0.047 0.000 2.269 235 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 235 I C 0.402 176.448 176.117 -0.119 0.000 1.106 235 I CA -0.593 60.637 61.300 -0.117 0.000 1.248 235 I CB -0.047 37.838 38.000 -0.191 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.808 126.447 118.700 -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 -0.057 0.000 1.271 236 N CA -1.071 51.935 53.050 -0.073 0.000 0.913 236 N CB 0.515 38.953 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.096 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 1.021 64.135 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 -0.955 117.776 118.700 0.053 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 238 N C 1.341 176.971 175.510 0.201 0.000 1.134 238 N CA 1.113 54.249 53.050 0.143 0.000 0.878 238 N CB -0.702 37.902 38.487 0.195 0.000 0.972 238 N HN 0.213 nan 8.380 nan 0.000 0.456 239 G N 0.011 108.830 108.800 0.033 0.000 2.232 239 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G C 0.038 174.689 174.900 -0.414 0.000 0.996 239 G CA 0.241 45.353 45.100 0.020 0.000 0.626 239 G HN 0.791 nan 8.290 nan 0.000 0.509 240 S N 0.356 115.482 115.700 -0.956 0.000 2.562 240 S HA 0.624 5.094 4.470 -0.000 0.000 0.281 240 S C 0.142 174.388 174.600 -0.589 0.000 1.333 240 S CA -0.181 57.191 58.200 -1.380 0.000 1.052 240 S CB 1.390 63.845 63.200 -1.243 0.000 0.884 240 S HN 0.659 nan 8.310 nan 0.000 0.506 241 I N 2.581 122.875 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.172 175.909 176.117 -0.061 0.000 0.994 241 I CA -0.395 60.810 61.300 -0.159 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 5.073 119.644 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.559 174.192 174.700 0.085 0.000 0.988 242 T CA -0.431 61.702 62.100 0.055 0.000 0.957 242 T CB 0.950 69.885 68.868 0.111 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.751 124.955 121.300 -0.159 0.000 2.216 243 W HA 0.226 4.886 4.660 -0.000 0.000 0.326 243 W C -1.318 174.968 176.519 -0.388 0.000 1.319 243 W CA -0.761 56.494 57.345 -0.151 0.000 1.213 243 W CB 0.483 29.877 29.460 -0.111 0.000 1.171 243 W HN 0.869 nan 8.180 nan 0.000 0.557 244 W N 4.794 125.603 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.691 176.769 176.519 -0.735 0.000 0.891 244 W CA -0.345 56.586 57.345 -0.691 0.000 2.000 244 W CB 0.333 29.325 29.460 -0.780 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.499 108.674 108.800 -1.041 0.000 2.736 245 G HA2 0.655 4.615 3.960 -0.000 0.000 0.229 245 G HA3 0.655 4.615 3.960 -0.000 0.000 0.229 245 G C -0.273 174.735 174.900 0.181 0.000 1.380 245 G CA -0.396 44.463 45.100 -0.402 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.480 122.572 122.820 0.387 0.000 2.351 246 A HA 0.491 4.811 4.320 -0.000 0.000 0.257 246 A C 0.154 177.963 177.584 0.375 0.000 1.087 246 A CA -0.518 51.703 52.037 0.307 0.000 0.798 246 A CB 0.056 19.158 19.000 0.170 0.000 1.033 246 A HN 0.502 nan 8.150 nan 0.000 0.488 247 N N 1.033 119.830 118.700 0.163 0.000 2.468 247 N HA 0.228 4.968 4.740 -0.000 0.000 0.265 247 N C -0.499 174.959 175.510 -0.086 0.000 1.199 247 N CA 0.186 53.244 53.050 0.012 0.000 0.928 247 N CB 0.425 38.881 38.487 -0.052 0.000 1.059 247 N HN 0.396 nan 8.380 nan 0.000 0.467 248 I N 1.767 122.208 120.570 -0.216 0.000 2.336 248 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 248 I C 0.568 176.541 176.117 -0.239 0.000 0.991 248 I CA -0.924 60.224 61.300 -0.253 0.000 1.227 248 I CB 0.928 38.718 38.000 -0.350 0.000 1.366 248 I HN 0.518 nan 8.210 nan 0.000 0.466 249 D N 5.388 125.675 120.400 -0.189 0.000 2.451 249 D HA 0.196 4.836 4.640 -0.000 0.000 0.259 249 D C 1.189 177.397 176.300 -0.154 0.000 1.201 249 D CA -0.666 53.237 54.000 -0.161 0.000 1.028 249 D CB 0.810 41.533 40.800 -0.127 0.000 1.095 249 D HN 0.570 nan 8.370 nan 0.000 0.539 250 K N -0.932 119.391 120.400 -0.128 0.000 2.144 250 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 250 K C 0.202 176.743 176.600 -0.100 0.000 1.047 250 K CA 1.184 57.406 56.287 -0.109 0.000 0.927 250 K CB -1.288 31.160 32.500 -0.088 0.000 0.716 250 K HN 0.417 nan 8.250 nan 0.000 0.454 251 T N 4.314 118.810 114.554 -0.096 0.000 2.867 251 T HA 0.150 4.500 4.350 -0.000 0.000 0.297 251 T C -2.443 172.200 174.700 -0.095 0.000 0.989 251 T CA -1.154 60.895 62.100 -0.085 0.000 1.159 251 T CB 0.978 69.799 68.868 -0.080 0.000 0.928 251 T HN 0.213 nan 8.240 nan 0.000 0.538 252 P HA 0.504 nan 4.420 nan 0.000 0.292 252 P C -0.760 176.516 177.300 -0.040 0.000 1.287 252 P CA -0.614 62.447 63.100 -0.065 0.000 0.800 252 P CB 0.520 32.192 31.700 -0.045 0.000 0.945 253 I N 1.891 122.445 120.570 -0.027 0.000 2.378 253 I HA 0.494 4.663 4.170 -0.000 0.000 0.291 253 I C 0.573 176.768 176.117 0.129 0.000 0.992 253 I CA -1.055 60.264 61.300 0.032 0.000 1.154 253 I CB 1.645 39.616 38.000 -0.047 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.217 127.113 122.820 0.127 0.000 2.546 254 A HA 0.421 4.741 4.320 -0.000 0.000 0.243 254 A C 0.418 178.103 177.584 0.169 0.000 1.063 254 A CA 0.066 52.185 52.037 0.138 0.000 0.757 254 A CB -0.320 18.756 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.882 116.511 114.554 0.126 0.000 2.786 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.296 174.503 174.700 0.166 0.000 0.992 255 T CA -0.948 61.202 62.100 0.083 0.000 0.954 255 T CB 1.094 69.909 68.868 -0.087 0.000 0.934 255 T HN 0.672 nan 8.240 nan 0.000 0.440 256 R N 1.553 122.138 120.500 0.141 0.000 2.837 256 R HA 0.926 5.266 4.340 -0.000 0.000 0.271 256 R C -0.040 176.312 176.300 0.086 0.000 0.993 256 R CA -0.754 55.408 56.100 0.104 0.000 0.931 256 R CB 2.095 32.459 30.300 0.106 0.000 1.206 256 R HN 1.207 nan 8.270 nan 0.000 0.474 257 G N 0.922 109.785 108.800 0.106 0.000 2.347 257 G HA2 0.022 3.982 3.960 -0.000 0.000 0.321 257 G HA3 0.022 3.982 3.960 -0.000 0.000 0.321 257 G C -1.872 173.149 174.900 0.202 0.000 1.412 257 G CA -1.014 44.169 45.100 0.138 0.000 0.990 257 G HN 0.407 nan 8.290 nan 0.000 0.637 258 N N -0.734 118.028 118.700 0.104 0.000 2.296 258 N HA 0.729 5.469 4.740 -0.000 0.000 0.294 258 N C -0.046 175.490 175.510 0.042 0.000 1.033 258 N CA 0.343 53.407 53.050 0.024 0.000 0.839 258 N CB 2.239 40.715 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.055 108.751 108.800 0.009 0.000 2.683 259 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 259 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 259 G C -0.908 174.006 174.900 0.023 0.000 1.432 259 G CA -0.595 44.525 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.879 116.574 115.700 -0.008 0.000 2.509 260 S HA 0.869 5.339 4.470 -0.000 0.000 0.297 260 S C -0.647 173.933 174.600 -0.033 0.000 1.118 260 S CA -0.799 57.364 58.200 -0.063 0.000 1.074 260 S CB 1.352 64.462 63.200 -0.149 0.000 1.038 260 S HN 1.321 nan 8.310 nan 0.000 0.498 261 Y N -0.917 119.257 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.063 173.722 175.900 -0.192 0.000 1.155 261 Y CA -1.980 55.987 58.100 -0.222 0.000 1.046 261 Y CB 0.641 39.053 38.460 -0.081 0.000 1.303 261 Y HN 0.481 nan 8.280 nan 0.000 0.460 262 F N 2.364 122.361 119.950 0.079 0.000 2.422 262 F HA 0.540 5.067 4.527 -0.000 0.000 0.333 262 F C 0.904 176.768 175.800 0.106 0.000 1.095 262 F CA -1.110 56.885 58.000 -0.008 0.000 1.038 262 F CB 1.439 40.444 39.000 0.009 0.000 1.156 262 F HN 0.588 nan 8.300 nan 0.000 0.483 263 I N 0.767 121.467 120.570 0.218 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 263 I C 1.100 177.293 176.117 0.127 0.000 1.087 263 I CA 0.643 62.053 61.300 0.184 0.000 1.393 263 I CB -0.103 37.947 38.000 0.084 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.436 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543