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 2qe6_1_B DATA FIRST_RESID 8 DATA SEQUENCE SVWPPPGLDF SKPTIARVYD ALLGGKDNFE ADRALADYAC KXIPGLKESA DATA SEQUENCE IENRKVLVRG VRFLAGEAGI SQFLDLGSGL PTVQNTHEVA QSVNPDARVV DATA SEQUENCE YVDIDPXVLT HGRALLAKDP NTAVFTADVR DPEYILNHPD VRRXIDFSRP DATA SEQUENCE AAIXLVGXLH YLSPDVVDRV VGAYRDALAP GSYLFXTSLV DTGLPAQQKL DATA SEQUENCE ARITRENLGE GWARTPEEIE RQFGDFELVE PGVVYTALWR PDEPVDPDNL DATA SEQUENCE SPGEQLGXAG IGRKKA 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.661 174.600 0.101 0.000 1.055 8 S CA 0.000 58.243 58.200 0.072 0.000 1.107 8 S CB 0.000 63.228 63.200 0.047 0.000 0.593 9 V N 3.578 123.544 119.914 0.087 0.000 2.585 9 V HA 0.324 4.390 4.120 -0.091 0.000 0.296 9 V C -0.083 176.101 176.094 0.149 0.000 1.035 9 V CA 0.317 62.671 62.300 0.090 0.000 1.084 9 V CB 0.419 32.265 31.823 0.038 0.000 0.953 9 V HN 0.581 nan 8.190 nan 0.000 0.483 10 W N 7.189 128.474 121.300 -0.025 0.000 2.656 10 W HA 0.522 5.128 4.660 -0.090 0.000 0.327 10 W C -2.430 174.053 176.519 -0.059 0.000 1.041 10 W CA -2.036 55.274 57.345 -0.058 0.000 1.229 10 W CB 2.272 31.666 29.460 -0.110 0.000 1.397 10 W HN 0.460 nan 8.180 nan 0.000 0.479 11 P HA 0.244 nan 4.420 nan 0.000 0.274 11 P C -2.587 174.316 177.300 -0.662 0.000 1.237 11 P CA -1.208 60.955 63.100 -1.562 0.000 0.793 11 P CB -0.084 30.791 31.700 -1.375 0.000 0.977 12 P HA 0.105 nan 4.420 nan 0.000 0.265 12 P C -2.050 175.218 177.300 -0.054 0.000 1.222 12 P CA -1.209 61.759 63.100 -0.221 0.000 0.767 12 P CB -0.104 31.478 31.700 -0.198 0.000 0.801 13 P HA -0.177 nan 4.420 nan 0.000 0.217 13 P C 1.654 178.739 177.300 -0.357 0.000 1.148 13 P CA 1.797 64.769 63.100 -0.214 0.000 0.828 13 P CB -0.331 31.278 31.700 -0.152 0.000 0.783 14 G N -0.877 107.770 108.800 -0.255 0.000 2.509 14 G HA2 -0.151 3.755 3.960 -0.091 0.000 0.218 14 G HA3 -0.151 3.755 3.960 -0.091 0.000 0.218 14 G C 1.229 175.873 174.900 -0.426 0.000 1.124 14 G CA 0.180 45.095 45.100 -0.307 0.000 0.776 14 G HN 0.270 nan 8.290 nan 0.000 0.547 15 L N 0.160 121.201 121.223 -0.303 0.000 2.591 15 L HA 0.165 4.451 4.340 -0.091 0.000 0.228 15 L C 0.392 177.010 176.870 -0.420 0.000 1.133 15 L CA -0.115 54.620 54.840 -0.175 0.000 0.880 15 L CB 0.192 42.314 42.059 0.105 0.000 1.033 15 L HN 0.025 nan 8.230 nan 0.000 0.450 16 D N -0.018 119.810 120.400 -0.953 0.000 2.411 16 D HA 0.094 4.679 4.640 -0.091 0.000 0.225 16 D C -0.023 175.787 176.300 -0.817 0.000 1.156 16 D CA -0.224 53.056 54.000 -1.199 0.000 0.874 16 D CB 0.452 40.212 40.800 -1.734 0.000 1.034 16 D HN -0.008 nan 8.370 nan 0.000 0.502 17 F N 1.250 121.043 119.950 -0.263 0.000 2.750 17 F HA 0.136 4.608 4.527 -0.091 0.000 0.297 17 F C 1.236 176.963 175.800 -0.123 0.000 1.138 17 F CA -0.595 57.311 58.000 -0.157 0.000 1.346 17 F CB -0.110 38.832 39.000 -0.097 0.000 0.965 17 F HN 0.189 nan 8.300 nan 0.000 0.514 18 S N 0.146 115.822 115.700 -0.039 0.000 3.549 18 S HA -0.197 4.218 4.470 -0.091 0.000 0.366 18 S C -0.306 174.314 174.600 0.033 0.000 1.012 18 S CA 0.681 58.871 58.200 -0.016 0.000 1.141 18 S CB -1.628 61.555 63.200 -0.028 0.000 0.910 18 S HN 0.307 nan 8.310 nan 0.000 0.471 19 K N 0.482 120.923 120.400 0.068 0.000 2.464 19 K HA 0.639 4.905 4.320 -0.091 0.000 0.253 19 K C -2.794 173.854 176.600 0.079 0.000 0.933 19 K CA -1.739 54.584 56.287 0.059 0.000 0.801 19 K CB 2.035 34.564 32.500 0.049 0.000 1.271 19 K HN 0.119 nan 8.250 nan 0.000 0.430 20 P HA 0.199 nan 4.420 nan 0.000 0.272 20 P C -0.313 177.021 177.300 0.057 0.000 1.223 20 P CA -0.093 63.047 63.100 0.066 0.000 0.784 20 P CB 0.640 32.368 31.700 0.046 0.000 0.923 21 T N -1.677 112.913 114.554 0.060 0.000 2.908 21 T HA 0.423 4.719 4.350 -0.091 0.000 0.290 21 T C 1.431 176.130 174.700 -0.000 0.000 1.034 21 T CA -0.842 61.271 62.100 0.022 0.000 1.010 21 T CB 0.666 69.554 68.868 0.033 0.000 1.068 21 T HN 0.170 nan 8.240 nan 0.000 0.481 22 I N 1.790 122.317 120.570 -0.072 0.000 2.118 22 I HA -0.171 3.944 4.170 -0.091 0.000 0.241 22 I C 3.066 179.160 176.117 -0.038 0.000 1.070 22 I CA 1.969 63.196 61.300 -0.121 0.000 1.327 22 I CB -0.848 36.900 38.000 -0.420 0.000 1.034 22 I HN 0.889 nan 8.210 nan 0.000 0.405 23 A N 0.872 123.658 122.820 -0.056 0.000 1.892 23 A HA -0.243 4.022 4.320 -0.091 0.000 0.218 23 A C 2.411 180.042 177.584 0.077 0.000 1.188 23 A CA 1.986 54.024 52.037 0.001 0.000 0.631 23 A CB -0.643 18.347 19.000 -0.016 0.000 0.822 23 A HN 0.381 nan 8.150 nan 0.000 0.447 24 R N -1.029 119.502 120.500 0.052 0.000 2.119 24 R HA 0.036 4.322 4.340 -0.091 0.000 0.222 24 R C 1.964 178.301 176.300 0.062 0.000 1.088 24 R CA 1.049 57.173 56.100 0.040 0.000 0.984 24 R CB -0.359 29.950 30.300 0.014 0.000 0.884 24 R HN 0.387 nan 8.270 nan 0.000 0.447 25 V N 0.215 120.181 119.914 0.087 0.000 2.358 25 V HA -0.267 3.799 4.120 -0.091 0.000 0.246 25 V C 1.889 178.065 176.094 0.138 0.000 1.047 25 V CA 1.626 63.987 62.300 0.101 0.000 1.035 25 V CB -0.558 31.331 31.823 0.110 0.000 0.658 25 V HN 0.279 nan 8.190 nan 0.000 0.452 26 Y N 1.361 121.683 120.300 0.036 0.000 2.181 26 Y HA -0.266 4.228 4.550 -0.094 0.000 0.288 26 Y C 2.319 178.235 175.900 0.026 0.000 1.146 26 Y CA 2.141 60.267 58.100 0.045 0.000 1.164 26 Y CB -0.329 38.164 38.460 0.055 0.000 0.982 26 Y HN 0.420 nan 8.280 nan 0.000 0.515 27 D N -0.308 120.168 120.400 0.127 0.000 2.117 27 D HA -0.209 4.377 4.640 -0.091 0.000 0.197 27 D C 2.232 178.514 176.300 -0.030 0.000 0.987 27 D CA 1.531 55.549 54.000 0.030 0.000 0.829 27 D CB -0.307 40.530 40.800 0.062 0.000 0.961 27 D HN 0.423 nan 8.370 nan 0.000 0.460 28 A N 0.187 123.001 122.820 -0.011 0.000 1.883 28 A HA -0.146 4.120 4.320 -0.091 0.000 0.217 28 A C 2.384 179.940 177.584 -0.046 0.000 1.186 28 A CA 1.244 53.269 52.037 -0.020 0.000 0.624 28 A CB -0.986 18.017 19.000 0.004 0.000 0.822 28 A HN 0.374 nan 8.150 nan 0.000 0.444 29 L N -0.764 120.418 121.223 -0.069 0.000 2.079 29 L HA -0.177 4.109 4.340 -0.091 0.000 0.210 29 L C 2.125 178.904 176.870 -0.152 0.000 1.081 29 L CA 1.067 55.843 54.840 -0.107 0.000 0.752 29 L CB -0.451 41.526 42.059 -0.137 0.000 0.896 29 L HN 0.372 nan 8.230 nan 0.000 0.433 30 L N -0.470 120.625 121.223 -0.214 0.000 2.599 30 L HA 0.101 4.387 4.340 -0.091 0.000 0.230 30 L C 1.388 178.202 176.870 -0.093 0.000 1.141 30 L CA 0.487 55.218 54.840 -0.181 0.000 0.877 30 L CB -0.496 41.421 42.059 -0.237 0.000 1.009 30 L HN 0.504 nan 8.230 nan 0.000 0.447 31 G N 0.098 108.858 108.800 -0.068 0.000 2.143 31 G HA2 -0.224 3.682 3.960 -0.091 0.000 0.248 31 G HA3 -0.224 3.682 3.960 -0.091 0.000 0.248 31 G C 0.552 175.440 174.900 -0.020 0.000 0.991 31 G CA -0.051 45.027 45.100 -0.037 0.000 0.689 31 G HN 0.514 nan 8.290 nan 0.000 0.522 32 G N -1.034 107.755 108.800 -0.018 0.000 2.621 32 G HA2 0.520 4.425 3.960 -0.091 0.000 0.271 32 G HA3 0.520 4.425 3.960 -0.091 0.000 0.271 32 G C 0.733 175.643 174.900 0.018 0.000 1.236 32 G CA -0.033 45.074 45.100 0.012 0.000 0.958 32 G HN 0.156 nan 8.290 nan 0.000 0.512 33 K N -0.379 120.053 120.400 0.053 0.000 2.358 33 K HA 0.136 4.402 4.320 -0.091 0.000 0.200 33 K C -0.219 176.391 176.600 0.018 0.000 1.030 33 K CA -0.030 56.284 56.287 0.046 0.000 1.097 33 K CB 0.722 33.281 32.500 0.098 0.000 0.862 33 K HN 0.284 nan 8.250 nan 0.000 0.534 34 D N 2.736 123.167 120.400 0.052 0.000 2.563 34 D HA 0.110 4.696 4.640 -0.091 0.000 0.222 34 D C -0.609 175.577 176.300 -0.191 0.000 1.145 34 D CA 0.006 54.000 54.000 -0.010 0.000 1.001 34 D CB -0.326 40.590 40.800 0.193 0.000 1.049 34 D HN 0.294 nan 8.370 nan 0.000 0.515 35 N N -0.954 117.504 118.700 -0.402 0.000 3.127 35 N HA 0.478 5.164 4.740 -0.091 0.000 0.239 35 N C -1.402 173.752 175.510 -0.593 0.000 1.407 35 N CA -0.801 52.014 53.050 -0.392 0.000 0.891 35 N CB 0.720 39.127 38.487 -0.134 0.000 1.447 35 N HN -0.162 nan 8.380 nan 0.000 0.507 36 F N -0.406 119.517 119.950 -0.045 0.000 2.631 36 F HA 0.527 4.999 4.527 -0.093 0.000 0.350 36 F C 2.022 177.805 175.800 -0.029 0.000 1.080 36 F CA -0.994 56.974 58.000 -0.054 0.000 1.026 36 F CB 1.069 40.027 39.000 -0.070 0.000 1.347 36 F HN 0.808 nan 8.300 nan 0.000 0.501 37 E N 0.600 120.921 120.200 0.203 0.000 2.070 37 E HA -0.227 4.069 4.350 -0.091 0.000 0.197 37 E C 1.997 178.646 176.600 0.082 0.000 1.004 37 E CA 1.720 58.179 56.400 0.099 0.000 0.805 37 E CB -0.121 29.617 29.700 0.064 0.000 0.744 37 E HN 0.682 nan 8.360 nan 0.000 0.451 38 A N 1.195 124.070 122.820 0.091 0.000 1.978 38 A HA -0.226 4.039 4.320 -0.091 0.000 0.220 38 A C 1.770 179.396 177.584 0.070 0.000 1.170 38 A CA 1.879 53.955 52.037 0.065 0.000 0.636 38 A CB -0.426 18.609 19.000 0.058 0.000 0.810 38 A HN 0.339 nan 8.150 nan 0.000 0.448 39 D N -0.474 119.982 120.400 0.093 0.000 2.123 39 D HA -0.105 4.481 4.640 -0.091 0.000 0.200 39 D C 2.158 178.493 176.300 0.059 0.000 0.976 39 D CA 1.067 55.111 54.000 0.074 0.000 0.831 39 D CB -0.336 40.503 40.800 0.065 0.000 0.974 39 D HN 0.456 nan 8.370 nan 0.000 0.469 40 R N 0.936 121.466 120.500 0.051 0.000 2.092 40 R HA -0.011 4.274 4.340 -0.091 0.000 0.231 40 R C 2.352 178.683 176.300 0.052 0.000 1.119 40 R CA 1.016 57.141 56.100 0.041 0.000 0.970 40 R CB -0.211 30.107 30.300 0.031 0.000 0.864 40 R HN 0.079 nan 8.270 nan 0.000 0.440 41 A N 1.329 124.181 122.820 0.053 0.000 1.877 41 A HA -0.155 4.110 4.320 -0.091 0.000 0.216 41 A C 2.074 179.707 177.584 0.082 0.000 1.186 41 A CA 1.055 53.126 52.037 0.056 0.000 0.620 41 A CB -0.420 18.599 19.000 0.033 0.000 0.822 41 A HN 0.220 nan 8.150 nan 0.000 0.443 42 L N -0.385 120.881 121.223 0.072 0.000 2.093 42 L HA 0.023 4.308 4.340 -0.091 0.000 0.208 42 L C 2.628 179.585 176.870 0.146 0.000 1.085 42 L CA 1.987 56.890 54.840 0.104 0.000 0.755 42 L CB -0.775 41.327 42.059 0.072 0.000 0.904 42 L HN 0.339 nan 8.230 nan 0.000 0.435 43 A N -0.753 122.127 122.820 0.100 0.000 1.877 43 A HA -0.273 3.993 4.320 -0.091 0.000 0.216 43 A C 2.088 179.717 177.584 0.075 0.000 1.186 43 A CA 1.828 53.913 52.037 0.081 0.000 0.620 43 A CB -1.026 18.004 19.000 0.051 0.000 0.822 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 D N -1.964 118.482 120.400 0.077 0.000 2.104 44 D HA -0.240 4.346 4.640 -0.091 0.000 0.194 44 D C 1.774 178.125 176.300 0.085 0.000 0.994 44 D CA 1.748 55.788 54.000 0.066 0.000 0.830 44 D CB -0.285 40.555 40.800 0.066 0.000 0.959 44 D HN 0.507 nan 8.370 nan 0.000 0.452 45 Y N 0.743 121.048 120.300 0.007 0.000 2.114 45 Y HA -0.238 4.248 4.550 -0.107 0.000 0.282 45 Y C 2.111 178.013 175.900 0.004 0.000 1.165 45 Y CA 2.208 60.312 58.100 0.005 0.000 1.148 45 Y CB -0.723 37.742 38.460 0.008 0.000 0.972 45 Y HN 0.055 nan 8.280 nan 0.000 0.504 46 A N -0.714 122.143 122.820 0.061 0.000 1.877 46 A HA -0.223 4.042 4.320 -0.091 0.000 0.216 46 A C 2.337 179.870 177.584 -0.086 0.000 1.186 46 A CA 1.774 53.795 52.037 -0.028 0.000 0.620 46 A CB -1.601 17.449 19.000 0.083 0.000 0.822 46 A HN 0.662 nan 8.150 nan 0.000 0.443 47 C N -0.396 118.878 119.300 -0.042 0.000 2.419 47 C HA 0.023 4.429 4.460 -0.091 0.000 0.281 47 C C 1.679 176.622 174.990 -0.077 0.000 1.336 47 C CA 0.239 59.228 59.018 -0.048 0.000 1.770 47 C CB -1.143 26.582 27.740 -0.024 0.000 1.929 47 C HN 0.487 nan 8.230 nan 0.000 0.509 51 P HA 0.298 nan 4.420 nan 0.000 0.264 51 P C 1.065 178.340 177.300 -0.041 0.000 1.193 51 P CA 1.054 64.127 63.100 -0.045 0.000 0.763 51 P CB 0.643 32.318 31.700 -0.042 0.000 0.810 52 G N 2.146 110.924 108.800 -0.038 0.000 2.148 52 G HA2 -0.325 3.581 3.960 -0.091 0.000 0.254 52 G HA3 -0.325 3.581 3.960 -0.091 0.000 0.254 52 G C 0.698 175.581 174.900 -0.029 0.000 0.981 52 G CA 0.256 45.335 45.100 -0.035 0.000 0.670 52 G HN 0.549 nan 8.290 nan 0.000 0.528 53 L N 0.532 121.739 121.223 -0.028 0.000 1.990 53 L HA 0.056 4.342 4.340 -0.091 0.000 0.213 53 L C 2.726 179.585 176.870 -0.019 0.000 1.072 53 L CA 3.167 57.996 54.840 -0.018 0.000 0.755 53 L CB -0.575 41.475 42.059 -0.014 0.000 0.889 53 L HN 0.407 nan 8.230 nan 0.000 0.432 54 K N -0.867 119.515 120.400 -0.030 0.000 2.063 54 K HA -0.169 4.097 4.320 -0.091 0.000 0.208 54 K C 1.975 178.549 176.600 -0.043 0.000 1.048 54 K CA 1.448 57.707 56.287 -0.047 0.000 0.928 54 K CB -0.172 32.300 32.500 -0.046 0.000 0.713 54 K HN 0.364 nan 8.250 nan 0.000 0.442 55 E N 0.491 120.674 120.200 -0.029 0.000 2.106 55 E HA -0.142 4.154 4.350 -0.091 0.000 0.192 55 E C 2.125 178.722 176.600 -0.006 0.000 0.984 55 E CA 1.416 57.804 56.400 -0.020 0.000 0.806 55 E CB -0.179 29.509 29.700 -0.019 0.000 0.750 55 E HN 0.323 nan 8.360 nan 0.000 0.458 56 S N 0.949 116.648 115.700 -0.001 0.000 2.382 56 S HA -0.096 4.319 4.470 -0.091 0.000 0.228 56 S C 2.221 176.853 174.600 0.054 0.000 1.027 56 S CA 1.223 59.437 58.200 0.025 0.000 0.991 56 S CB -0.149 63.063 63.200 0.020 0.000 0.823 56 S HN 0.235 nan 8.310 nan 0.000 0.469 57 A N 1.709 124.543 122.820 0.024 0.000 1.930 57 A HA 0.184 4.449 4.320 -0.091 0.000 0.217 57 A C 2.215 179.790 177.584 -0.014 0.000 1.175 57 A CA 1.223 53.262 52.037 0.004 0.000 0.627 57 A CB -0.754 18.106 19.000 -0.234 0.000 0.815 57 A HN 0.582 nan 8.150 nan 0.000 0.443 58 I N -0.227 120.324 120.570 -0.032 0.000 2.226 58 I HA -0.216 3.900 4.170 -0.091 0.000 0.245 58 I C 2.335 178.475 176.117 0.038 0.000 1.100 58 I CA 1.249 62.543 61.300 -0.010 0.000 1.374 58 I CB -0.270 37.719 38.000 -0.018 0.000 1.057 58 I HN 0.262 nan 8.210 nan 0.000 0.413 59 E N 0.414 120.644 120.200 0.051 0.000 2.204 59 E HA -0.214 4.081 4.350 -0.091 0.000 0.194 59 E C 1.734 178.401 176.600 0.112 0.000 0.989 59 E CA 1.022 57.469 56.400 0.078 0.000 0.824 59 E CB -0.501 29.243 29.700 0.073 0.000 0.756 59 E HN 0.463 nan 8.360 nan 0.000 0.477 60 N N 0.734 119.509 118.700 0.125 0.000 2.106 60 N HA -0.120 4.565 4.740 -0.091 0.000 0.188 60 N C 1.713 177.311 175.510 0.145 0.000 1.029 60 N CA 0.940 54.081 53.050 0.151 0.000 0.848 60 N CB 0.162 38.775 38.487 0.210 0.000 1.007 60 N HN -0.084 nan 8.380 nan 0.000 0.423 61 R N 1.013 121.602 120.500 0.148 0.000 2.083 61 R HA -0.063 4.223 4.340 -0.091 0.000 0.237 61 R C 1.994 178.357 176.300 0.105 0.000 1.137 61 R CA 1.192 57.365 56.100 0.122 0.000 0.951 61 R CB -0.672 29.681 30.300 0.087 0.000 0.851 61 R HN 0.421 nan 8.270 nan 0.000 0.434 62 K N 0.128 120.588 120.400 0.100 0.000 2.057 62 K HA -0.076 4.189 4.320 -0.091 0.000 0.207 62 K C 2.073 178.761 176.600 0.146 0.000 1.049 62 K CA 1.178 57.529 56.287 0.105 0.000 0.931 62 K CB -0.395 32.160 32.500 0.092 0.000 0.714 62 K HN -0.025 nan 8.250 nan 0.000 0.440 63 V N 2.039 122.055 119.914 0.171 0.000 2.626 63 V HA -0.176 3.890 4.120 -0.091 0.000 0.252 63 V C 1.998 178.255 176.094 0.271 0.000 1.067 63 V CA 1.125 63.559 62.300 0.223 0.000 1.081 63 V CB -0.188 31.768 31.823 0.223 0.000 0.686 63 V HN 0.316 nan 8.190 nan 0.000 0.468 64 L N -0.652 120.704 121.223 0.221 0.000 2.012 64 L HA -0.145 4.140 4.340 -0.091 0.000 0.210 64 L C 2.385 179.397 176.870 0.236 0.000 1.073 64 L CA 2.295 57.271 54.840 0.227 0.000 0.748 64 L CB -0.251 41.855 42.059 0.080 0.000 0.891 64 L HN 0.216 nan 8.230 nan 0.000 0.431 65 V N 0.144 120.151 119.914 0.155 0.000 2.343 65 V HA -0.261 3.804 4.120 -0.091 0.000 0.247 65 V C 2.689 178.868 176.094 0.142 0.000 1.051 65 V CA 2.078 64.447 62.300 0.114 0.000 1.036 65 V CB -0.752 31.119 31.823 0.080 0.000 0.654 65 V HN 0.461 nan 8.190 nan 0.000 0.451 66 R N 0.110 120.719 120.500 0.182 0.000 2.092 66 R HA -0.082 4.204 4.340 -0.091 0.000 0.231 66 R C 2.463 178.920 176.300 0.261 0.000 1.119 66 R CA 1.453 57.697 56.100 0.241 0.000 0.970 66 R CB -0.755 29.738 30.300 0.322 0.000 0.864 66 R HN 0.591 nan 8.270 nan 0.000 0.440 67 G N 0.369 109.192 108.800 0.039 0.000 2.394 67 G HA2 -0.162 3.744 3.960 -0.091 0.000 0.215 67 G HA3 -0.162 3.744 3.960 -0.091 0.000 0.215 67 G C 1.465 176.342 174.900 -0.038 0.000 1.165 67 G CA 0.399 45.246 45.100 -0.421 0.000 0.784 67 G HN 0.101 nan 8.290 nan 0.000 0.535 68 V N 0.656 120.662 119.914 0.153 0.000 2.427 68 V HA -0.128 3.937 4.120 -0.091 0.000 0.248 68 V C 2.742 178.882 176.094 0.077 0.000 1.051 68 V CA 2.002 64.374 62.300 0.120 0.000 1.048 68 V CB -0.450 31.378 31.823 0.008 0.000 0.666 68 V HN 0.382 nan 8.190 nan 0.000 0.456 69 R N -0.429 120.132 120.500 0.101 0.000 2.081 69 R HA -0.199 4.087 4.340 -0.091 0.000 0.235 69 R C 2.302 178.677 176.300 0.124 0.000 1.131 69 R CA 1.991 58.147 56.100 0.094 0.000 0.960 69 R CB -0.407 29.956 30.300 0.106 0.000 0.856 69 R HN 0.494 nan 8.270 nan 0.000 0.436 70 F N 1.157 121.139 119.950 0.053 0.000 2.134 70 F HA -0.166 4.307 4.527 -0.091 0.000 0.299 70 F C 1.652 177.438 175.800 -0.024 0.000 1.097 70 F CA 1.497 59.521 58.000 0.040 0.000 1.264 70 F CB -0.281 38.799 39.000 0.133 0.000 1.001 70 F HN -0.010 nan 8.300 nan 0.000 0.479 71 L N -0.022 121.068 121.223 -0.223 0.000 2.044 71 L HA -0.106 4.179 4.340 -0.091 0.000 0.205 71 L C 2.826 179.610 176.870 -0.143 0.000 1.075 71 L CA 1.209 55.829 54.840 -0.365 0.000 0.747 71 L CB -1.140 40.936 42.059 0.029 0.000 0.903 71 L HN 0.249 nan 8.230 nan 0.000 0.435 72 A N -0.331 122.563 122.820 0.122 0.000 1.968 72 A HA 0.019 4.284 4.320 -0.091 0.000 0.217 72 A C 2.142 179.737 177.584 0.019 0.000 1.169 72 A CA 1.525 53.670 52.037 0.180 0.000 0.638 72 A CB -0.807 18.289 19.000 0.161 0.000 0.812 72 A HN 0.440 nan 8.150 nan 0.000 0.446 73 G N -0.889 107.886 108.800 -0.042 0.000 2.682 73 G HA2 0.007 3.912 3.960 -0.091 0.000 0.221 73 G HA3 0.007 3.912 3.960 -0.091 0.000 0.221 73 G C 1.311 176.148 174.900 -0.104 0.000 1.386 73 G CA 0.676 45.747 45.100 -0.047 0.000 0.909 73 G HN 0.464 nan 8.290 nan 0.000 0.558 74 E N 0.339 120.455 120.200 -0.141 0.000 2.070 74 E HA -0.127 4.169 4.350 -0.091 0.000 0.197 74 E C 2.550 178.995 176.600 -0.260 0.000 1.004 74 E CA 1.371 57.679 56.400 -0.154 0.000 0.805 74 E CB -0.255 29.402 29.700 -0.072 0.000 0.744 74 E HN 0.311 nan 8.360 nan 0.000 0.451 75 A N -0.172 122.325 122.820 -0.539 0.000 2.167 75 A HA 0.174 4.439 4.320 -0.091 0.000 0.214 75 A C 1.714 179.175 177.584 -0.204 0.000 1.151 75 A CA 1.039 52.791 52.037 -0.474 0.000 0.735 75 A CB -0.439 17.973 19.000 -0.979 0.000 0.802 75 A HN 0.527 nan 8.150 nan 0.000 0.467 76 G N -0.654 108.045 108.800 -0.168 0.000 2.198 76 G HA2 -0.187 3.718 3.960 -0.091 0.000 0.257 76 G HA3 -0.187 3.718 3.960 -0.091 0.000 0.257 76 G C -0.089 174.771 174.900 -0.067 0.000 1.042 76 G CA 0.227 45.280 45.100 -0.078 0.000 0.791 76 G HN 0.308 nan 8.290 nan 0.000 0.502 77 I N 0.713 121.221 120.570 -0.103 0.000 2.365 77 I HA 0.361 4.477 4.170 -0.091 0.000 0.291 77 I C 1.030 177.081 176.117 -0.111 0.000 1.004 77 I CA 0.033 61.232 61.300 -0.169 0.000 1.311 77 I CB 1.496 39.291 38.000 -0.343 0.000 1.401 77 I HN 0.039 nan 8.210 nan 0.000 0.491 78 S N 5.028 120.653 115.700 -0.125 0.000 2.629 78 S HA 0.252 4.668 4.470 -0.091 0.000 0.236 78 S C 0.219 174.800 174.600 -0.032 0.000 1.010 78 S CA -0.286 57.917 58.200 0.006 0.000 0.981 78 S CB 0.340 63.541 63.200 0.001 0.000 0.919 78 S HN 0.613 nan 8.310 nan 0.000 0.514 79 Q N 0.416 120.042 119.800 -0.290 0.000 2.274 79 Q HA 0.519 4.805 4.340 -0.091 0.000 0.268 79 Q C -1.788 173.923 176.000 -0.482 0.000 1.015 79 Q CA -0.280 55.380 55.803 -0.237 0.000 0.775 79 Q CB 1.969 30.565 28.738 -0.238 0.000 1.256 79 Q HN 0.216 nan 8.270 nan 0.000 0.442 80 F N 1.823 121.742 119.950 -0.051 0.000 2.557 80 F HA 0.411 4.883 4.527 -0.092 0.000 0.316 80 F C -0.804 174.962 175.800 -0.058 0.000 1.141 80 F CA -0.888 57.093 58.000 -0.031 0.000 0.922 80 F CB 1.522 40.490 39.000 -0.053 0.000 1.194 80 F HN 0.343 nan 8.300 nan 0.000 0.443 81 L N 4.011 125.321 121.223 0.144 0.000 2.295 81 L HA 0.480 4.765 4.340 -0.091 0.000 0.281 81 L C -0.792 176.097 176.870 0.032 0.000 1.018 81 L CA -0.230 54.661 54.840 0.085 0.000 0.841 81 L CB 0.618 42.769 42.059 0.154 0.000 1.218 81 L HN 0.461 nan 8.230 nan 0.000 0.424 82 D N 5.506 125.890 120.400 -0.027 0.000 2.467 82 D HA 0.263 4.848 4.640 -0.091 0.000 0.220 82 D C -0.829 175.437 176.300 -0.057 0.000 1.103 82 D CA -0.067 53.918 54.000 -0.026 0.000 0.886 82 D CB 0.408 41.206 40.800 -0.003 0.000 1.025 82 D HN 0.479 nan 8.370 nan 0.000 0.514 83 L N 2.862 124.011 121.223 -0.122 0.000 2.264 83 L HA 0.475 4.761 4.340 -0.091 0.000 0.289 83 L C 1.299 178.083 176.870 -0.144 0.000 1.044 83 L CA -0.766 53.971 54.840 -0.171 0.000 0.807 83 L CB 1.574 43.462 42.059 -0.285 0.000 1.192 83 L HN 0.654 nan 8.230 nan 0.000 0.425 84 G N 1.994 110.716 108.800 -0.131 0.000 2.353 84 G HA2 -0.283 3.622 3.960 -0.091 0.000 0.294 84 G HA3 -0.283 3.622 3.960 -0.091 0.000 0.294 84 G C 0.888 175.716 174.900 -0.120 0.000 1.077 84 G CA 0.451 45.474 45.100 -0.129 0.000 1.098 84 G HN 0.842 nan 8.290 nan 0.000 0.511 85 S N -0.388 115.265 115.700 -0.078 0.000 2.402 85 S HA 0.371 4.786 4.470 -0.091 0.000 0.229 85 S C 2.147 176.699 174.600 -0.080 0.000 1.021 85 S CA 1.238 59.423 58.200 -0.024 0.000 0.974 85 S CB -0.077 63.165 63.200 0.070 0.000 0.800 85 S HN 2.651 nan 8.310 nan 0.000 0.484 86 G N 0.766 109.503 108.800 -0.104 0.000 2.782 86 G HA2 -0.152 3.754 3.960 -0.091 0.000 0.228 86 G HA3 -0.152 3.754 3.960 -0.091 0.000 0.228 86 G C -0.593 174.268 174.900 -0.064 0.000 1.372 86 G CA -0.351 44.704 45.100 -0.076 0.000 0.862 86 G HN 0.585 nan 8.290 nan 0.000 0.547 87 L N 1.812 123.034 121.223 -0.001 0.000 2.439 87 L HA 0.487 4.773 4.340 -0.091 0.000 0.259 87 L C -1.276 175.560 176.870 -0.055 0.000 1.129 87 L CA -1.739 53.097 54.840 -0.007 0.000 0.803 87 L CB 0.921 43.024 42.059 0.073 0.000 1.161 87 L HN 0.530 nan 8.230 nan 0.000 0.462 88 P HA 0.108 nan 4.420 nan 0.000 0.271 88 P C -0.637 176.608 177.300 -0.092 0.000 1.216 88 P CA -0.257 62.728 63.100 -0.192 0.000 0.771 88 P CB 0.848 32.316 31.700 -0.387 0.000 0.864 89 T N -2.037 112.480 114.554 -0.061 0.000 2.844 89 T HA 0.307 4.603 4.350 -0.091 0.000 0.274 89 T C 1.331 176.007 174.700 -0.041 0.000 0.991 89 T CA -0.215 61.867 62.100 -0.029 0.000 0.983 89 T CB 0.371 69.241 68.868 0.004 0.000 1.310 89 T HN 0.142 nan 8.240 nan 0.000 0.596 90 V N -1.843 118.054 119.914 -0.029 0.000 2.809 90 V HA 0.198 4.264 4.120 -0.091 0.000 0.256 90 V C 0.749 176.819 176.094 -0.040 0.000 1.080 90 V CA 0.796 63.076 62.300 -0.032 0.000 1.102 90 V CB -1.265 30.544 31.823 -0.022 0.000 0.705 90 V HN 0.791 nan 8.190 nan 0.000 0.475 91 Q N 1.763 121.543 119.800 -0.034 0.000 2.616 91 Q HA 0.407 4.692 4.340 -0.091 0.000 0.250 91 Q C -1.058 174.920 176.000 -0.037 0.000 0.991 91 Q CA -0.303 55.474 55.803 -0.044 0.000 0.707 91 Q CB 1.153 29.879 28.738 -0.021 0.000 1.247 91 Q HN 0.540 nan 8.270 nan 0.000 0.491 92 N N 0.276 118.934 118.700 -0.070 0.000 2.493 92 N HA 0.146 4.832 4.740 -0.091 0.000 0.275 92 N C 0.984 176.495 175.510 0.002 0.000 1.186 92 N CA 0.002 53.050 53.050 -0.002 0.000 0.978 92 N CB 1.190 39.703 38.487 0.043 0.000 1.184 92 N HN 0.292 nan 8.380 nan 0.000 0.487 93 T N 0.483 115.124 114.554 0.144 0.000 2.653 93 T HA -0.229 4.066 4.350 -0.091 0.000 0.268 93 T C 1.641 176.285 174.700 -0.094 0.000 1.035 93 T CA 1.695 63.810 62.100 0.024 0.000 1.154 93 T CB -0.506 68.390 68.868 0.045 0.000 0.862 93 T HN 0.636 nan 8.240 nan 0.000 0.441 94 H N 1.008 120.061 119.070 -0.028 0.000 2.457 94 H HA 0.090 4.591 4.556 -0.091 0.000 0.294 94 H C 1.801 177.098 175.328 -0.052 0.000 1.064 94 H CA 1.398 57.393 56.048 -0.088 0.000 1.330 94 H CB -0.350 29.414 29.762 0.002 0.000 1.395 94 H HN 0.483 nan 8.280 nan 0.000 0.541 95 E N 0.873 120.696 120.200 -0.629 0.000 2.047 95 E HA -0.066 4.229 4.350 -0.091 0.000 0.191 95 E C 2.637 179.120 176.600 -0.195 0.000 0.987 95 E CA 1.174 57.326 56.400 -0.413 0.000 0.799 95 E CB 0.204 29.667 29.700 -0.394 0.000 0.752 95 E HN 0.222 nan 8.360 nan 0.000 0.449 96 V N 1.578 121.394 119.914 -0.163 0.000 2.295 96 V HA -0.292 3.774 4.120 -0.091 0.000 0.246 96 V C 2.362 178.387 176.094 -0.115 0.000 1.049 96 V CA 1.933 64.170 62.300 -0.104 0.000 1.024 96 V CB -0.832 30.948 31.823 -0.071 0.000 0.648 96 V HN 0.329 nan 8.190 nan 0.000 0.447 97 A N -0.769 121.936 122.820 -0.193 0.000 1.883 97 A HA -0.302 3.963 4.320 -0.091 0.000 0.217 97 A C 2.176 179.717 177.584 -0.072 0.000 1.186 97 A CA 2.059 53.976 52.037 -0.201 0.000 0.624 97 A CB -0.554 18.175 19.000 -0.452 0.000 0.822 97 A HN 0.632 nan 8.150 nan 0.000 0.444 98 Q N 0.008 119.772 119.800 -0.059 0.000 2.291 98 Q HA -0.117 4.169 4.340 -0.091 0.000 0.205 98 Q C 2.341 178.332 176.000 -0.015 0.000 0.970 98 Q CA 1.455 57.250 55.803 -0.013 0.000 0.876 98 Q CB -0.218 28.524 28.738 0.008 0.000 0.935 98 Q HN 0.880 nan 8.270 nan 0.000 0.455 99 S N -0.108 115.571 115.700 -0.034 0.000 2.402 99 S HA -0.096 4.319 4.470 -0.091 0.000 0.229 99 S C 1.895 176.490 174.600 -0.009 0.000 1.021 99 S CA 1.191 59.377 58.200 -0.022 0.000 0.974 99 S CB -0.211 62.971 63.200 -0.030 0.000 0.800 99 S HN 0.322 nan 8.310 nan 0.000 0.484 100 V N -2.219 117.691 119.914 -0.006 0.000 3.645 100 V HA 0.480 4.545 4.120 -0.091 0.000 0.275 100 V C 0.198 176.298 176.094 0.010 0.000 1.356 100 V CA 0.169 62.471 62.300 0.004 0.000 1.051 100 V CB -0.573 31.255 31.823 0.007 0.000 0.828 100 V HN 0.440 nan 8.190 nan 0.000 0.441 101 N N 0.853 119.563 118.700 0.016 0.000 2.701 101 N HA 0.421 5.107 4.740 -0.091 0.000 0.258 101 N C -2.550 172.980 175.510 0.033 0.000 1.262 101 N CA -1.435 51.633 53.050 0.030 0.000 0.780 101 N CB 1.922 40.443 38.487 0.058 0.000 1.380 101 N HN -0.033 nan 8.380 nan 0.000 0.548 102 P HA -0.021 nan 4.420 nan 0.000 0.223 102 P C 0.204 177.523 177.300 0.032 0.000 1.144 102 P CA 0.981 64.096 63.100 0.025 0.000 0.783 102 P CB 0.379 32.089 31.700 0.018 0.000 0.771 103 D N -0.860 119.561 120.400 0.035 0.000 2.349 103 D HA 0.066 4.652 4.640 -0.091 0.000 0.224 103 D C 0.859 177.192 176.300 0.056 0.000 1.029 103 D CA 0.233 54.254 54.000 0.036 0.000 0.879 103 D CB -0.216 40.599 40.800 0.025 0.000 0.906 103 D HN 0.095 nan 8.370 nan 0.000 0.528 104 A N 1.291 124.161 122.820 0.084 0.000 2.511 104 A HA 0.194 4.460 4.320 -0.091 0.000 0.242 104 A C 0.431 178.086 177.584 0.119 0.000 1.069 104 A CA 0.218 52.346 52.037 0.151 0.000 0.763 104 A CB 0.279 19.386 19.000 0.178 0.000 1.001 104 A HN 0.031 nan 8.150 nan 0.000 0.498 105 R N 1.310 121.897 120.500 0.145 0.000 2.494 105 R HA 0.600 4.885 4.340 -0.091 0.000 0.305 105 R C -1.566 174.807 176.300 0.121 0.000 0.959 105 R CA -0.668 55.483 56.100 0.084 0.000 0.864 105 R CB 2.162 32.480 30.300 0.031 0.000 1.159 105 R HN 0.444 nan 8.270 nan 0.000 0.446 106 V N 3.177 123.095 119.914 0.006 0.000 2.638 106 V HA 0.366 4.431 4.120 -0.091 0.000 0.306 106 V C -0.488 175.490 176.094 -0.194 0.000 1.052 106 V CA -0.873 61.358 62.300 -0.114 0.000 0.885 106 V CB 2.239 33.863 31.823 -0.332 0.000 0.999 106 V HN 0.453 nan 8.190 nan 0.000 0.424 107 V N 5.104 124.930 119.914 -0.146 0.000 2.409 107 V HA 0.482 4.548 4.120 -0.091 0.000 0.291 107 V C -1.017 174.994 176.094 -0.137 0.000 1.020 107 V CA -0.712 61.551 62.300 -0.061 0.000 0.848 107 V CB 1.364 33.249 31.823 0.103 0.000 0.990 107 V HN 0.729 nan 8.190 nan 0.000 0.430 108 Y N 3.368 123.634 120.300 -0.057 0.000 2.323 108 Y HA 0.695 5.190 4.550 -0.091 0.000 0.331 108 Y C 0.157 175.865 175.900 -0.319 0.000 1.092 108 Y CA -0.691 57.329 58.100 -0.134 0.000 1.150 108 Y CB 1.923 40.324 38.460 -0.099 0.000 1.200 108 Y HN 0.369 nan 8.280 nan 0.000 0.472 109 V N 3.285 123.080 119.914 -0.197 0.000 2.760 109 V HA 0.471 4.537 4.120 -0.091 0.000 0.309 109 V C -0.909 175.041 176.094 -0.239 0.000 1.077 109 V CA -0.906 61.116 62.300 -0.464 0.000 0.910 109 V CB 2.118 33.591 31.823 -0.583 0.000 1.008 109 V HN 0.786 nan 8.190 nan 0.000 0.424 110 D N 1.849 122.122 120.400 -0.212 0.000 2.717 110 D HA 0.316 4.902 4.640 -0.091 0.000 0.223 110 D C 0.159 176.410 176.300 -0.081 0.000 1.240 110 D CA -0.512 53.414 54.000 -0.124 0.000 0.801 110 D CB 3.098 43.839 40.800 -0.097 0.000 1.556 110 D HN 0.427 nan 8.370 nan 0.000 0.462 111 I N 1.376 121.906 120.570 -0.067 0.000 2.761 111 I HA -0.018 4.098 4.170 -0.091 0.000 0.261 111 I C 0.408 176.514 176.117 -0.019 0.000 1.198 111 I CA 0.774 62.051 61.300 -0.038 0.000 1.482 111 I CB -0.095 37.876 38.000 -0.049 0.000 1.100 111 I HN 0.266 nan 8.210 nan 0.000 0.445 112 D N 2.198 122.586 120.400 -0.021 0.000 2.316 112 D HA 0.174 4.760 4.640 -0.091 0.000 0.245 112 D C -2.245 174.080 176.300 0.041 0.000 1.171 112 D CA -2.158 51.849 54.000 0.011 0.000 0.856 112 D CB 1.162 41.966 40.800 0.006 0.000 1.090 112 D HN 0.088 nan 8.370 nan 0.000 0.476 116 L N 1.371 122.647 121.223 0.089 0.000 2.017 116 L HA -0.078 4.207 4.340 -0.091 0.000 0.208 116 L C 2.244 179.200 176.870 0.142 0.000 1.073 116 L CA 3.306 58.210 54.840 0.106 0.000 0.745 116 L CB -0.885 41.246 42.059 0.120 0.000 0.894 116 L HN 0.484 nan 8.230 nan 0.000 0.432 117 T N -1.752 112.916 114.554 0.190 0.000 2.708 117 T HA -0.259 4.037 4.350 -0.091 0.000 0.266 117 T C 1.815 176.681 174.700 0.277 0.000 1.037 117 T CA 1.933 64.178 62.100 0.242 0.000 1.146 117 T CB -0.540 68.508 68.868 0.299 0.000 0.865 117 T HN 0.603 nan 8.240 nan 0.000 0.435 118 H N 0.051 119.251 119.070 0.216 0.000 2.333 118 H HA 0.034 4.535 4.556 -0.091 0.000 0.302 118 H C 2.584 177.884 175.328 -0.047 0.000 1.075 118 H CA 0.817 56.881 56.048 0.026 0.000 1.348 118 H CB -0.308 29.515 29.762 0.103 0.000 1.393 118 H HN 0.386 nan 8.280 nan 0.000 0.509 119 G N 0.568 109.423 108.800 0.092 0.000 2.422 119 G HA2 -0.320 3.586 3.960 -0.091 0.000 0.218 119 G HA3 -0.320 3.586 3.960 -0.091 0.000 0.218 119 G C 1.706 176.607 174.900 0.003 0.000 1.146 119 G CA 0.616 45.691 45.100 -0.041 0.000 0.769 119 G HN 0.345 nan 8.290 nan 0.000 0.547 120 R N 0.664 121.195 120.500 0.052 0.000 2.096 120 R HA -0.095 4.191 4.340 -0.091 0.000 0.240 120 R C 2.757 179.075 176.300 0.031 0.000 1.139 120 R CA 1.793 57.924 56.100 0.052 0.000 0.952 120 R CB -0.451 29.894 30.300 0.074 0.000 0.854 120 R HN 0.295 nan 8.270 nan 0.000 0.436 121 A N 0.943 123.780 122.820 0.029 0.000 1.930 121 A HA -0.063 4.202 4.320 -0.091 0.000 0.217 121 A C 2.253 179.836 177.584 -0.003 0.000 1.175 121 A CA 0.980 53.019 52.037 0.004 0.000 0.627 121 A CB -0.397 18.585 19.000 -0.030 0.000 0.815 121 A HN 0.354 nan 8.150 nan 0.000 0.443 122 L N -0.870 120.349 121.223 -0.005 0.000 2.093 122 L HA -0.077 4.209 4.340 -0.091 0.000 0.208 122 L C 1.808 178.669 176.870 -0.015 0.000 1.085 122 L CA 0.940 55.766 54.840 -0.024 0.000 0.755 122 L CB -0.289 41.723 42.059 -0.080 0.000 0.904 122 L HN 0.343 nan 8.230 nan 0.000 0.435 123 L N -1.035 120.173 121.223 -0.026 0.000 2.667 123 L HA 0.180 4.466 4.340 -0.091 0.000 0.232 123 L C 2.394 179.259 176.870 -0.007 0.000 1.138 123 L CA -0.132 54.686 54.840 -0.036 0.000 0.921 123 L CB -0.260 41.766 42.059 -0.055 0.000 1.180 123 L HN 0.100 nan 8.230 nan 0.000 0.487 124 A N 0.774 123.596 122.820 0.004 0.000 1.986 124 A HA -0.190 4.075 4.320 -0.091 0.000 0.220 124 A C 2.037 179.628 177.584 0.011 0.000 1.171 124 A CA 1.565 53.609 52.037 0.011 0.000 0.640 124 A CB -0.170 18.836 19.000 0.011 0.000 0.811 124 A HN 0.374 nan 8.150 nan 0.000 0.451 125 K N -0.679 119.727 120.400 0.011 0.000 2.399 125 K HA 0.093 4.359 4.320 -0.091 0.000 0.204 125 K C -0.707 175.903 176.600 0.017 0.000 1.023 125 K CA 0.020 56.316 56.287 0.014 0.000 1.127 125 K CB 0.422 32.930 32.500 0.015 0.000 0.856 125 K HN 0.273 nan 8.250 nan 0.000 0.514 126 D N 1.301 121.709 120.400 0.012 0.000 2.461 126 D HA 0.116 4.701 4.640 -0.091 0.000 0.240 126 D C -1.779 174.525 176.300 0.007 0.000 1.094 126 D CA -2.334 51.674 54.000 0.013 0.000 0.868 126 D CB 1.587 42.390 40.800 0.006 0.000 1.062 126 D HN -0.104 nan 8.370 nan 0.000 0.530 127 P HA -0.009 nan 4.420 nan 0.000 0.230 127 P C 0.184 177.492 177.300 0.012 0.000 1.158 127 P CA 0.547 63.654 63.100 0.013 0.000 0.769 127 P CB 0.327 32.035 31.700 0.013 0.000 0.807 128 N N -0.868 117.839 118.700 0.013 0.000 2.235 128 N HA 0.081 4.766 4.740 -0.091 0.000 0.209 128 N C -0.528 174.981 175.510 -0.001 0.000 1.122 128 N CA 0.068 53.126 53.050 0.014 0.000 0.845 128 N CB 0.387 38.891 38.487 0.027 0.000 1.004 128 N HN 0.037 nan 8.380 nan 0.000 0.499 129 T N 0.200 114.742 114.554 -0.020 0.000 2.952 129 T HA 0.701 4.996 4.350 -0.091 0.000 0.305 129 T C -0.990 173.709 174.700 -0.003 0.000 1.064 129 T CA -0.685 61.381 62.100 -0.057 0.000 1.008 129 T CB 2.236 70.993 68.868 -0.185 0.000 1.078 129 T HN 0.007 nan 8.240 nan 0.000 0.459 130 A N 1.577 124.423 122.820 0.043 0.000 2.566 130 A HA 0.971 5.237 4.320 -0.091 0.000 0.292 130 A C -1.382 176.319 177.584 0.195 0.000 1.112 130 A CA -0.889 51.218 52.037 0.117 0.000 0.707 130 A CB 2.024 21.105 19.000 0.135 0.000 1.302 130 A HN 0.923 nan 8.150 nan 0.000 0.409 131 V N 1.461 121.501 119.914 0.210 0.000 2.808 131 V HA 0.881 4.947 4.120 -0.091 0.000 0.308 131 V C -1.750 174.490 176.094 0.244 0.000 1.099 131 V CA -0.649 61.762 62.300 0.186 0.000 0.920 131 V CB 1.614 33.503 31.823 0.109 0.000 1.014 131 V HN 1.571 nan 8.190 nan 0.000 0.425 132 F N 1.996 121.949 119.950 0.005 0.000 2.662 132 F HA 0.844 5.317 4.527 -0.089 0.000 0.312 132 F C -0.565 175.236 175.800 0.001 0.000 1.113 132 F CA -0.753 57.231 58.000 -0.026 0.000 0.951 132 F CB 1.519 40.395 39.000 -0.207 0.000 1.344 132 F HN 0.344 nan 8.300 nan 0.000 0.462 133 T N 2.022 116.707 114.554 0.217 0.000 2.767 133 T HA 0.800 5.096 4.350 -0.091 0.000 0.288 133 T C -0.422 174.412 174.700 0.223 0.000 0.963 133 T CA 0.091 62.266 62.100 0.125 0.000 1.019 133 T CB 0.880 69.832 68.868 0.141 0.000 0.923 133 T HN 1.109 nan 8.240 nan 0.000 0.468 134 A N 2.494 125.371 122.820 0.095 0.000 2.567 134 A HA 0.572 4.837 4.320 -0.091 0.000 0.291 134 A C -1.760 175.863 177.584 0.064 0.000 1.048 134 A CA -0.874 51.269 52.037 0.177 0.000 0.661 134 A CB 1.141 20.438 19.000 0.495 0.000 1.288 134 A HN 0.617 nan 8.150 nan 0.000 0.424 135 D N 0.934 121.371 120.400 0.062 0.000 2.317 135 D HA 0.379 4.965 4.640 -0.091 0.000 0.234 135 D C 1.027 177.386 176.300 0.099 0.000 1.112 135 D CA -0.072 53.952 54.000 0.040 0.000 0.840 135 D CB 1.697 42.500 40.800 0.005 0.000 1.078 135 D HN 0.166 nan 8.370 nan 0.000 0.486 136 V N 5.130 125.094 119.914 0.083 0.000 2.720 136 V HA -0.178 3.888 4.120 -0.091 0.000 0.256 136 V C 2.180 178.393 176.094 0.198 0.000 1.082 136 V CA 1.442 63.831 62.300 0.149 0.000 1.101 136 V CB -0.443 31.409 31.823 0.049 0.000 0.693 136 V HN 0.534 nan 8.190 nan 0.000 0.479 137 R N 0.043 120.607 120.500 0.107 0.000 2.339 137 R HA -0.021 4.265 4.340 -0.091 0.000 0.199 137 R C 0.468 176.796 176.300 0.047 0.000 1.018 137 R CA 0.479 56.620 56.100 0.068 0.000 1.036 137 R CB -0.066 30.254 30.300 0.034 0.000 0.899 137 R HN 0.327 nan 8.270 nan 0.000 0.473 138 D N 0.245 120.697 120.400 0.087 0.000 2.551 138 D HA 0.133 4.719 4.640 -0.091 0.000 0.294 138 D C -1.759 174.614 176.300 0.121 0.000 1.201 138 D CA -2.504 51.546 54.000 0.083 0.000 0.941 138 D CB 1.138 41.995 40.800 0.095 0.000 0.995 138 D HN -0.101 nan 8.370 nan 0.000 0.502 139 P HA -0.157 nan 4.420 nan 0.000 0.216 139 P C 1.306 178.591 177.300 -0.025 0.000 1.150 139 P CA 0.745 63.744 63.100 -0.169 0.000 0.837 139 P CB 0.589 31.842 31.700 -0.745 0.000 0.786 140 E N -1.103 119.089 120.200 -0.013 0.000 2.110 140 E HA -0.219 4.076 4.350 -0.091 0.000 0.193 140 E C 2.060 178.720 176.600 0.100 0.000 0.988 140 E CA 0.870 57.283 56.400 0.021 0.000 0.804 140 E CB -0.414 29.295 29.700 0.016 0.000 0.745 140 E HN 0.190 nan 8.360 nan 0.000 0.458 141 Y N 0.841 121.182 120.300 0.067 0.000 2.163 141 Y HA -0.171 4.324 4.550 -0.090 0.000 0.288 141 Y C 2.003 178.027 175.900 0.207 0.000 1.136 141 Y CA 1.645 59.816 58.100 0.118 0.000 1.147 141 Y CB -0.141 38.395 38.460 0.126 0.000 0.987 141 Y HN -0.014 nan 8.280 nan 0.000 0.509 142 I N -0.336 120.414 120.570 0.302 0.000 2.202 142 I HA -0.313 3.802 4.170 -0.091 0.000 0.242 142 I C 2.229 178.511 176.117 0.276 0.000 1.091 142 I CA 1.264 62.790 61.300 0.377 0.000 1.368 142 I CB -0.398 37.880 38.000 0.465 0.000 1.058 142 I HN 0.212 nan 8.210 nan 0.000 0.410 143 L N 0.418 121.766 121.223 0.209 0.000 2.191 143 L HA -0.173 4.113 4.340 -0.091 0.000 0.212 143 L C 1.566 178.512 176.870 0.126 0.000 1.103 143 L CA 1.096 56.038 54.840 0.170 0.000 0.769 143 L CB -0.505 41.566 42.059 0.020 0.000 0.908 143 L HN 0.375 nan 8.230 nan 0.000 0.438 144 N N -2.143 116.579 118.700 0.036 0.000 2.236 144 N HA -0.031 4.654 4.740 -0.091 0.000 0.196 144 N C 0.446 175.886 175.510 -0.117 0.000 1.114 144 N CA 0.005 53.040 53.050 -0.025 0.000 0.859 144 N CB 0.225 38.684 38.487 -0.047 0.000 0.982 144 N HN 0.313 nan 8.380 nan 0.000 0.493 145 H N 2.525 121.430 119.070 -0.275 0.000 2.897 145 H HA 0.046 4.548 4.556 -0.090 0.000 0.347 145 H C -1.495 173.631 175.328 -0.336 0.000 1.068 145 H CA -0.747 55.010 56.048 -0.485 0.000 1.426 145 H CB 1.653 30.915 29.762 -0.833 0.000 1.410 145 H HN -0.084 nan 8.280 nan 0.000 0.597 146 P HA -0.153 nan 4.420 nan 0.000 0.217 146 P C 0.936 178.200 177.300 -0.061 0.000 1.148 146 P CA 1.274 64.221 63.100 -0.255 0.000 0.828 146 P CB 0.381 31.885 31.700 -0.327 0.000 0.783 147 D N -1.181 119.273 120.400 0.090 0.000 2.149 147 D HA -0.079 4.507 4.640 -0.091 0.000 0.201 147 D C 2.032 178.394 176.300 0.104 0.000 0.972 147 D CA 0.903 54.960 54.000 0.095 0.000 0.835 147 D CB -0.550 40.316 40.800 0.111 0.000 0.966 147 D HN -0.012 nan 8.370 nan 0.000 0.476 148 V N 1.275 121.265 119.914 0.127 0.000 2.261 148 V HA -0.223 3.842 4.120 -0.091 0.000 0.246 148 V C 2.505 178.648 176.094 0.080 0.000 1.047 148 V CA 1.518 63.913 62.300 0.158 0.000 1.015 148 V CB -0.380 31.606 31.823 0.271 0.000 0.642 148 V HN 0.115 nan 8.190 nan 0.000 0.446 149 R N 0.164 120.699 120.500 0.058 0.000 2.105 149 R HA -0.127 4.159 4.340 -0.091 0.000 0.239 149 R C 1.563 177.863 176.300 0.000 0.000 1.135 149 R CA 1.103 57.221 56.100 0.031 0.000 0.967 149 R CB -0.303 29.998 30.300 0.000 0.000 0.861 149 R HN 0.640 nan 8.270 nan 0.000 0.442 153 D N 5.620 125.823 120.400 -0.328 0.000 2.412 153 D HA 0.351 4.937 4.640 -0.091 0.000 0.224 153 D C 0.173 176.348 176.300 -0.208 0.000 1.093 153 D CA -0.172 53.713 54.000 -0.193 0.000 0.850 153 D CB 0.697 41.439 40.800 -0.097 0.000 1.046 153 D HN 0.262 nan 8.370 nan 0.000 0.507 154 F N 1.429 121.387 119.950 0.013 0.000 2.802 154 F HA -0.022 4.450 4.527 -0.091 0.000 0.300 154 F C 2.462 178.266 175.800 0.007 0.000 1.168 154 F CA 0.219 58.229 58.000 0.017 0.000 1.433 154 F CB -0.117 38.903 39.000 0.033 0.000 1.115 154 F HN 0.350 nan 8.300 nan 0.000 0.582 155 S N -0.877 114.900 115.700 0.129 0.000 2.527 155 S HA 0.121 4.537 4.470 -0.091 0.000 0.222 155 S C 0.901 175.524 174.600 0.037 0.000 0.985 155 S CA -0.172 58.072 58.200 0.073 0.000 0.921 155 S CB -0.002 63.225 63.200 0.046 0.000 0.772 155 S HN 0.225 nan 8.310 nan 0.000 0.529 156 R N 1.381 121.891 120.500 0.018 0.000 2.732 156 R HA 0.558 4.844 4.340 -0.091 0.000 0.278 156 R C -3.076 173.219 176.300 -0.009 0.000 0.976 156 R CA -2.533 53.561 56.100 -0.010 0.000 0.963 156 R CB 0.856 31.134 30.300 -0.037 0.000 1.150 156 R HN 0.107 nan 8.270 nan 0.000 0.478 157 P HA 0.037 nan 4.420 nan 0.000 0.265 157 P C -1.312 175.961 177.300 -0.045 0.000 1.193 157 P CA 0.327 63.420 63.100 -0.011 0.000 0.765 157 P CB 0.962 32.656 31.700 -0.010 0.000 0.823 158 A N 2.329 125.146 122.820 -0.006 0.000 2.532 158 A HA 0.861 5.127 4.320 -0.091 0.000 0.290 158 A C -1.368 176.209 177.584 -0.011 0.000 1.143 158 A CA -0.619 51.372 52.037 -0.078 0.000 0.728 158 A CB 1.598 20.593 19.000 -0.009 0.000 1.317 158 A HN 0.457 nan 8.150 nan 0.000 0.414 159 A N 0.505 123.242 122.820 -0.137 0.000 2.330 159 A HA 0.735 5.001 4.320 -0.091 0.000 0.313 159 A C -0.536 177.131 177.584 0.138 0.000 1.124 159 A CA -0.334 51.732 52.037 0.048 0.000 0.774 159 A CB 0.327 19.293 19.000 -0.056 0.000 1.198 159 A HN 0.697 nan 8.150 nan 0.000 0.465 163 V N 1.542 121.268 119.914 -0.312 0.000 2.479 163 V HA 0.685 4.751 4.120 -0.091 0.000 0.281 163 V C 1.326 177.288 176.094 -0.219 0.000 1.031 163 V CA 0.950 63.027 62.300 -0.371 0.000 1.038 163 V CB 0.473 31.944 31.823 -0.586 0.000 0.981 163 V HN 0.732 nan 8.190 nan 0.000 0.478 167 H N -1.108 117.870 119.070 -0.152 0.000 2.563 167 H HA 0.049 4.549 4.556 -0.093 0.000 0.272 167 H C 0.665 175.874 175.328 -0.197 0.000 1.005 167 H CA 1.127 57.077 56.048 -0.163 0.000 1.171 167 H CB -0.406 29.197 29.762 -0.265 0.000 1.351 167 H HN 0.500 nan 8.280 nan 0.000 0.602 168 Y N 1.096 121.361 120.300 -0.058 0.000 2.457 168 Y HA 0.302 4.798 4.550 -0.091 0.000 0.263 168 Y C 0.784 176.757 175.900 0.123 0.000 1.164 168 Y CA -0.333 57.814 58.100 0.078 0.000 1.274 168 Y CB 0.441 38.869 38.460 -0.053 0.000 1.097 168 Y HN 0.053 nan 8.280 nan 0.000 0.523 169 L N 1.228 122.532 121.223 0.136 0.000 2.257 169 L HA 0.314 4.600 4.340 -0.091 0.000 0.290 169 L C 0.575 177.327 176.870 -0.196 0.000 1.044 169 L CA -0.822 54.024 54.840 0.010 0.000 0.810 169 L CB 0.908 42.946 42.059 -0.035 0.000 1.193 169 L HN 0.057 nan 8.230 nan 0.000 0.425 170 S N 2.692 118.199 115.700 -0.322 0.000 2.584 170 S HA 0.211 4.626 4.470 -0.091 0.000 0.270 170 S C -1.788 172.379 174.600 -0.722 0.000 1.346 170 S CA -1.019 56.648 58.200 -0.889 0.000 1.018 170 S CB 0.843 63.755 63.200 -0.481 0.000 0.899 170 S HN 0.411 nan 8.310 nan 0.000 0.542 171 P HA -0.108 nan 4.420 nan 0.000 0.218 171 P C 0.605 177.719 177.300 -0.311 0.000 1.146 171 P CA 1.234 64.036 63.100 -0.496 0.000 0.813 171 P CB -0.032 31.383 31.700 -0.476 0.000 0.778 172 D N -1.385 118.834 120.400 -0.302 0.000 2.219 172 D HA -0.086 4.499 4.640 -0.091 0.000 0.205 172 D C 1.710 177.927 176.300 -0.138 0.000 0.970 172 D CA 1.269 55.164 54.000 -0.176 0.000 0.851 172 D CB -0.083 40.636 40.800 -0.135 0.000 0.943 172 D HN 0.197 nan 8.370 nan 0.000 0.488 173 V N -2.535 117.287 119.914 -0.153 0.000 3.604 173 V HA 0.198 4.264 4.120 -0.091 0.000 0.277 173 V C 1.873 177.905 176.094 -0.104 0.000 1.399 173 V CA -0.042 62.194 62.300 -0.106 0.000 1.034 173 V CB 0.240 32.018 31.823 -0.076 0.000 0.824 173 V HN -0.031 nan 8.190 nan 0.000 0.439 174 V N 1.775 121.608 119.914 -0.135 0.000 2.343 174 V HA -0.204 3.862 4.120 -0.091 0.000 0.247 174 V C 2.394 178.430 176.094 -0.097 0.000 1.051 174 V CA 3.145 65.376 62.300 -0.115 0.000 1.036 174 V CB -0.343 31.396 31.823 -0.140 0.000 0.654 174 V HN 0.629 nan 8.190 nan 0.000 0.451 175 D N -0.163 120.178 120.400 -0.098 0.000 2.084 175 D HA -0.200 4.385 4.640 -0.091 0.000 0.194 175 D C 2.265 178.514 176.300 -0.086 0.000 0.990 175 D CA 1.917 55.865 54.000 -0.087 0.000 0.826 175 D CB -0.454 40.300 40.800 -0.076 0.000 0.971 175 D HN 0.511 nan 8.370 nan 0.000 0.453 176 R N 0.790 121.239 120.500 -0.084 0.000 2.096 176 R HA -0.093 4.193 4.340 -0.091 0.000 0.235 176 R C 1.952 178.184 176.300 -0.112 0.000 1.127 176 R CA 1.038 57.084 56.100 -0.090 0.000 0.968 176 R CB -0.293 29.959 30.300 -0.080 0.000 0.861 176 R HN 0.050 nan 8.270 nan 0.000 0.440 177 V N 0.513 120.370 119.914 -0.095 0.000 2.283 177 V HA -0.173 3.892 4.120 -0.091 0.000 0.243 177 V C 2.426 178.482 176.094 -0.062 0.000 1.039 177 V CA 1.520 63.763 62.300 -0.095 0.000 1.016 177 V CB -0.075 31.740 31.823 -0.014 0.000 0.650 177 V HN 0.195 nan 8.190 nan 0.000 0.449 178 V N 0.908 120.817 119.914 -0.009 0.000 2.427 178 V HA -0.138 3.927 4.120 -0.091 0.000 0.248 178 V C 2.643 178.706 176.094 -0.052 0.000 1.051 178 V CA 2.027 64.338 62.300 0.019 0.000 1.048 178 V CB -1.412 30.355 31.823 -0.093 0.000 0.666 178 V HN 0.614 nan 8.190 nan 0.000 0.456 179 G N -0.209 108.531 108.800 -0.100 0.000 2.442 179 G HA2 -0.220 3.685 3.960 -0.091 0.000 0.219 179 G HA3 -0.220 3.685 3.960 -0.091 0.000 0.219 179 G C 1.755 176.586 174.900 -0.116 0.000 1.141 179 G CA 1.077 46.113 45.100 -0.107 0.000 0.763 179 G HN 0.604 nan 8.290 nan 0.000 0.554 180 A N 0.136 122.844 122.820 -0.187 0.000 1.902 180 A HA 0.028 4.294 4.320 -0.091 0.000 0.217 180 A C 2.223 179.642 177.584 -0.274 0.000 1.181 180 A CA 1.531 53.407 52.037 -0.269 0.000 0.623 180 A CB -0.575 18.188 19.000 -0.395 0.000 0.818 180 A HN 0.384 nan 8.150 nan 0.000 0.443 181 Y N -0.171 120.075 120.300 -0.090 0.000 2.200 181 Y HA -0.097 4.397 4.550 -0.092 0.000 0.290 181 Y C 2.629 178.494 175.900 -0.058 0.000 1.137 181 Y CA 1.339 59.385 58.100 -0.089 0.000 1.163 181 Y CB -0.404 38.018 38.460 -0.064 0.000 0.988 181 Y HN 0.212 nan 8.280 nan 0.000 0.518 182 R N 0.023 120.561 120.500 0.063 0.000 2.081 182 R HA -0.156 4.129 4.340 -0.091 0.000 0.235 182 R C 1.506 177.915 176.300 0.181 0.000 1.131 182 R CA 1.650 57.800 56.100 0.083 0.000 0.960 182 R CB -0.397 29.766 30.300 -0.229 0.000 0.856 182 R HN 0.325 nan 8.270 nan 0.000 0.436 183 D N 0.471 120.900 120.400 0.050 0.000 2.219 183 D HA -0.078 4.507 4.640 -0.091 0.000 0.205 183 D C 1.609 177.899 176.300 -0.016 0.000 0.970 183 D CA 1.112 55.128 54.000 0.027 0.000 0.851 183 D CB -0.090 40.694 40.800 -0.026 0.000 0.943 183 D HN 0.232 nan 8.370 nan 0.000 0.488 184 A N 0.190 122.959 122.820 -0.085 0.000 2.066 184 A HA 0.018 4.284 4.320 -0.091 0.000 0.218 184 A C 1.212 178.690 177.584 -0.177 0.000 1.157 184 A CA 0.261 52.157 52.037 -0.234 0.000 0.670 184 A CB -0.287 18.424 19.000 -0.481 0.000 0.804 184 A HN 0.164 nan 8.150 nan 0.000 0.453 185 L N 0.220 121.449 121.223 0.010 0.000 2.371 185 L HA 0.448 4.733 4.340 -0.091 0.000 0.272 185 L C 0.854 177.784 176.870 0.100 0.000 1.124 185 L CA -0.646 54.280 54.840 0.144 0.000 0.816 185 L CB 1.084 43.281 42.059 0.230 0.000 1.129 185 L HN 0.281 nan 8.230 nan 0.000 0.448 186 A N 4.545 127.435 122.820 0.117 0.000 2.406 186 A HA 0.430 4.696 4.320 -0.091 0.000 0.243 186 A C -2.281 175.277 177.584 -0.043 0.000 1.082 186 A CA -1.138 50.924 52.037 0.041 0.000 0.786 186 A CB -0.435 18.595 19.000 0.049 0.000 1.029 186 A HN 0.448 nan 8.150 nan 0.000 0.495 187 P HA 0.218 nan 4.420 nan 0.000 0.266 187 P C 1.000 178.211 177.300 -0.148 0.000 1.193 187 P CA 1.875 64.898 63.100 -0.129 0.000 0.770 187 P CB 0.460 32.108 31.700 -0.087 0.000 0.836 188 G N 0.940 109.601 108.800 -0.232 0.000 2.184 188 G HA2 -0.251 3.654 3.960 -0.091 0.000 0.264 188 G HA3 -0.251 3.654 3.960 -0.091 0.000 0.264 188 G C 0.500 175.200 174.900 -0.334 0.000 0.975 188 G CA 0.263 45.207 45.100 -0.261 0.000 0.642 188 G HN 0.587 nan 8.290 nan 0.000 0.536 189 S N -0.889 114.635 115.700 -0.293 0.000 2.655 189 S HA 0.732 5.148 4.470 -0.091 0.000 0.265 189 S C -0.335 174.080 174.600 -0.308 0.000 1.240 189 S CA -0.105 58.000 58.200 -0.159 0.000 0.986 189 S CB 0.735 63.941 63.200 0.010 0.000 0.985 189 S HN 0.332 nan 8.310 nan 0.000 0.562 190 Y N 0.061 120.428 120.300 0.110 0.000 2.499 190 Y HA 0.629 5.125 4.550 -0.091 0.000 0.347 190 Y C -0.511 175.616 175.900 0.379 0.000 0.987 190 Y CA -0.957 57.290 58.100 0.246 0.000 1.044 190 Y CB 1.286 39.866 38.460 0.201 0.000 1.245 190 Y HN 0.377 nan 8.280 nan 0.000 0.461 191 L N 3.964 125.592 121.223 0.675 0.000 2.325 191 L HA 0.602 4.888 4.340 -0.091 0.000 0.281 191 L C -1.630 175.598 176.870 0.596 0.000 1.004 191 L CA -0.567 54.577 54.840 0.506 0.000 0.823 191 L CB 0.718 42.960 42.059 0.305 0.000 1.236 191 L HN 0.534 nan 8.230 nan 0.000 0.415 195 S N 0.491 116.280 115.700 0.148 0.000 2.535 195 S HA 0.563 4.979 4.470 -0.091 0.000 0.272 195 S C -1.259 173.408 174.600 0.111 0.000 1.149 195 S CA -0.844 57.494 58.200 0.230 0.000 0.888 195 S CB 1.345 64.637 63.200 0.154 0.000 1.110 195 S HN 1.405 nan 8.310 nan 0.000 0.463 196 L N 4.793 125.976 121.223 -0.068 0.000 2.559 196 L HA 0.510 4.795 4.340 -0.091 0.000 0.282 196 L C -0.271 176.588 176.870 -0.018 0.000 1.232 196 L CA 0.825 55.548 54.840 -0.194 0.000 0.885 196 L CB 0.645 42.401 42.059 -0.505 0.000 1.131 196 L HN 0.515 nan 8.230 nan 0.000 0.498 197 V N 4.828 124.757 119.914 0.025 0.000 2.864 197 V HA 0.473 4.539 4.120 -0.091 0.000 0.314 197 V C -1.083 175.048 176.094 0.062 0.000 1.073 197 V CA -0.731 61.606 62.300 0.062 0.000 0.956 197 V CB 2.065 33.941 31.823 0.088 0.000 1.023 197 V HN 0.906 nan 8.190 nan 0.000 0.435 198 D N 3.001 123.436 120.400 0.058 0.000 2.460 198 D HA 0.337 4.923 4.640 -0.091 0.000 0.232 198 D C 0.465 176.801 176.300 0.059 0.000 1.079 198 D CA -0.035 53.998 54.000 0.056 0.000 0.864 198 D CB 1.418 42.248 40.800 0.050 0.000 1.048 198 D HN 0.718 nan 8.370 nan 0.000 0.523 199 T N 0.291 114.895 114.554 0.083 0.000 3.269 199 T HA 0.423 4.719 4.350 -0.091 0.000 0.269 199 T C 1.227 175.972 174.700 0.075 0.000 0.993 199 T CA -0.082 62.070 62.100 0.086 0.000 0.909 199 T CB 0.099 69.056 68.868 0.150 0.000 1.115 199 T HN 0.466 nan 8.240 nan 0.000 0.543 200 G N 1.625 110.458 108.800 0.055 0.000 2.160 200 G HA2 -0.222 3.684 3.960 -0.091 0.000 0.251 200 G HA3 -0.222 3.684 3.960 -0.091 0.000 0.251 200 G C -0.103 174.819 174.900 0.037 0.000 1.008 200 G CA 0.136 45.261 45.100 0.041 0.000 0.724 200 G HN 0.676 nan 8.290 nan 0.000 0.514 201 L N 0.243 121.492 121.223 0.042 0.000 2.307 201 L HA 0.355 4.641 4.340 -0.091 0.000 0.282 201 L C -0.174 176.703 176.870 0.012 0.000 1.051 201 L CA -2.130 52.725 54.840 0.026 0.000 0.804 201 L CB 1.253 43.328 42.059 0.026 0.000 1.197 201 L HN -0.080 nan 8.230 nan 0.000 0.431 202 P HA -0.215 nan 4.420 nan 0.000 0.215 202 P C 1.193 178.486 177.300 -0.012 0.000 1.153 202 P CA 1.449 64.546 63.100 -0.005 0.000 0.853 202 P CB 0.293 31.987 31.700 -0.009 0.000 0.788 203 A N -0.292 122.517 122.820 -0.018 0.000 2.125 203 A HA -0.195 4.071 4.320 -0.091 0.000 0.219 203 A C 2.339 179.907 177.584 -0.026 0.000 1.156 203 A CA 1.303 53.324 52.037 -0.027 0.000 0.671 203 A CB -1.093 17.887 19.000 -0.033 0.000 0.794 203 A HN 0.244 nan 8.150 nan 0.000 0.459 204 Q N -0.948 118.843 119.800 -0.015 0.000 2.016 204 Q HA -0.159 4.127 4.340 -0.091 0.000 0.200 204 Q C 2.216 178.199 176.000 -0.027 0.000 0.978 204 Q CA 1.446 57.239 55.803 -0.016 0.000 0.833 204 Q CB -0.172 28.573 28.738 0.011 0.000 0.895 204 Q HN 0.565 nan 8.270 nan 0.000 0.427 205 Q N 0.610 120.400 119.800 -0.017 0.000 2.172 205 Q HA -0.109 4.176 4.340 -0.091 0.000 0.200 205 Q C 1.809 177.787 176.000 -0.038 0.000 0.964 205 Q CA 0.981 56.769 55.803 -0.025 0.000 0.855 205 Q CB -0.059 28.673 28.738 -0.010 0.000 0.918 205 Q HN 0.264 nan 8.270 nan 0.000 0.444 206 K N 0.494 120.876 120.400 -0.031 0.000 2.026 206 K HA -0.164 4.102 4.320 -0.091 0.000 0.208 206 K C 2.037 178.617 176.600 -0.034 0.000 1.048 206 K CA 0.855 57.124 56.287 -0.030 0.000 0.929 206 K CB -0.106 32.375 32.500 -0.031 0.000 0.713 206 K HN 0.077 nan 8.250 nan 0.000 0.439 207 L N 0.828 122.027 121.223 -0.041 0.000 2.093 207 L HA -0.037 4.248 4.340 -0.091 0.000 0.208 207 L C 2.094 178.931 176.870 -0.055 0.000 1.085 207 L CA 1.983 56.799 54.840 -0.040 0.000 0.755 207 L CB -0.711 41.318 42.059 -0.051 0.000 0.904 207 L HN 0.211 nan 8.230 nan 0.000 0.435 208 A N -0.429 122.340 122.820 -0.085 0.000 1.933 208 A HA -0.221 4.044 4.320 -0.091 0.000 0.218 208 A C 2.433 179.926 177.584 -0.153 0.000 1.175 208 A CA 1.621 53.578 52.037 -0.133 0.000 0.628 208 A CB -0.554 18.363 19.000 -0.138 0.000 0.814 208 A HN 0.459 nan 8.150 nan 0.000 0.444 209 R N 0.278 120.712 120.500 -0.110 0.000 2.075 209 R HA 0.020 4.306 4.340 -0.091 0.000 0.232 209 R C 1.759 178.030 176.300 -0.048 0.000 1.126 209 R CA 1.711 57.752 56.100 -0.098 0.000 0.963 209 R CB -0.754 29.512 30.300 -0.057 0.000 0.858 209 R HN 0.545 nan 8.270 nan 0.000 0.435 210 I N -0.082 120.490 120.570 0.004 0.000 2.226 210 I HA -0.288 3.828 4.170 -0.091 0.000 0.245 210 I C 1.768 177.916 176.117 0.052 0.000 1.100 210 I CA 1.847 63.191 61.300 0.074 0.000 1.374 210 I CB -0.415 37.667 38.000 0.136 0.000 1.057 210 I HN 0.258 nan 8.210 nan 0.000 0.413 211 T N 0.070 114.642 114.554 0.030 0.000 2.701 211 T HA -0.206 4.089 4.350 -0.091 0.000 0.263 211 T C 1.979 176.696 174.700 0.029 0.000 1.040 211 T CA 1.450 63.591 62.100 0.068 0.000 1.147 211 T CB -0.272 68.647 68.868 0.086 0.000 0.865 211 T HN 0.178 nan 8.240 nan 0.000 0.426 212 R N 1.565 122.018 120.500 -0.078 0.000 2.083 212 R HA -0.075 4.211 4.340 -0.091 0.000 0.237 212 R C 2.245 178.508 176.300 -0.061 0.000 1.137 212 R CA 1.544 57.563 56.100 -0.135 0.000 0.951 212 R CB -0.541 29.568 30.300 -0.318 0.000 0.851 212 R HN 0.270 nan 8.270 nan 0.000 0.434 213 E N 0.025 120.195 120.200 -0.050 0.000 2.106 213 E HA -0.099 4.197 4.350 -0.091 0.000 0.192 213 E C 1.225 177.814 176.600 -0.018 0.000 0.984 213 E CA 1.077 57.459 56.400 -0.030 0.000 0.806 213 E CB -0.114 29.572 29.700 -0.023 0.000 0.750 213 E HN 0.498 nan 8.360 nan 0.000 0.458 214 N N -0.484 118.214 118.700 -0.004 0.000 2.407 214 N HA 0.104 4.789 4.740 -0.091 0.000 0.182 214 N C 1.525 177.042 175.510 0.013 0.000 1.079 214 N CA 0.189 53.236 53.050 -0.005 0.000 0.882 214 N CB 0.850 39.332 38.487 -0.007 0.000 1.106 214 N HN 0.115 nan 8.380 nan 0.000 0.461 215 L N -0.731 120.512 121.223 0.034 0.000 2.858 215 L HA 0.331 4.617 4.340 -0.091 0.000 0.251 215 L C 1.255 178.153 176.870 0.046 0.000 1.149 215 L CA 0.184 55.047 54.840 0.039 0.000 0.955 215 L CB 0.746 42.843 42.059 0.064 0.000 1.289 215 L HN 0.157 nan 8.230 nan 0.000 0.542 216 G N -0.057 108.772 108.800 0.047 0.000 2.258 216 G HA2 -0.181 3.725 3.960 -0.091 0.000 0.233 216 G HA3 -0.181 3.725 3.960 -0.091 0.000 0.233 216 G C 0.129 175.096 174.900 0.111 0.000 1.006 216 G CA -0.269 44.867 45.100 0.061 0.000 0.620 216 G HN 0.260 nan 8.290 nan 0.000 0.511 217 E N -0.194 120.100 120.200 0.157 0.000 2.331 217 E HA 0.640 4.935 4.350 -0.091 0.000 0.275 217 E C -0.216 176.427 176.600 0.073 0.000 0.895 217 E CA 0.091 56.634 56.400 0.239 0.000 0.753 217 E CB 1.695 31.663 29.700 0.447 0.000 1.216 217 E HN 1.340 nan 8.360 nan 0.000 0.434 218 G N 1.769 110.293 108.800 -0.459 0.000 2.193 218 G HA2 0.400 4.306 3.960 -0.091 0.000 0.305 218 G HA3 0.400 4.306 3.960 -0.091 0.000 0.305 218 G C -1.962 172.488 174.900 -0.749 0.000 1.427 218 G CA -0.843 44.026 45.100 -0.385 0.000 1.137 218 G HN 0.293 nan 8.290 nan 0.000 0.576 219 W N 2.162 123.465 121.300 0.005 0.000 2.591 219 W HA 0.620 5.297 4.660 0.028 0.000 0.311 219 W C 0.267 176.788 176.519 0.002 0.000 1.003 219 W CA -0.969 56.380 57.345 0.006 0.000 1.332 219 W CB 2.035 31.499 29.460 0.007 0.000 1.272 219 W HN 0.878 nan 8.180 nan 0.000 0.412 220 A N 4.076 126.970 122.820 0.123 0.000 2.409 220 A HA 0.707 4.973 4.320 -0.091 0.000 0.267 220 A C 0.089 177.741 177.584 0.113 0.000 1.127 220 A CA -0.367 51.713 52.037 0.071 0.000 0.795 220 A CB 0.350 19.360 19.000 0.017 0.000 1.061 220 A HN 0.703 nan 8.150 nan 0.000 0.502 221 R N 1.201 121.760 120.500 0.099 0.000 2.589 221 R HA 0.490 4.775 4.340 -0.091 0.000 0.293 221 R C 0.366 176.705 176.300 0.064 0.000 0.963 221 R CA -0.325 55.827 56.100 0.087 0.000 0.905 221 R CB 1.670 32.019 30.300 0.082 0.000 1.144 221 R HN 0.858 nan 8.270 nan 0.000 0.459 222 T N -0.184 114.403 114.554 0.054 0.000 2.855 222 T HA 0.070 4.365 4.350 -0.091 0.000 0.314 222 T C -1.780 172.941 174.700 0.034 0.000 1.077 222 T CA -1.278 60.845 62.100 0.039 0.000 1.095 222 T CB 0.717 69.605 68.868 0.034 0.000 0.987 222 T HN 0.270 nan 8.240 nan 0.000 0.546 223 P HA -0.112 nan 4.420 nan 0.000 0.216 223 P C 1.289 178.611 177.300 0.035 0.000 1.153 223 P CA 1.193 64.297 63.100 0.005 0.000 0.858 223 P CB 0.038 31.714 31.700 -0.041 0.000 0.789 224 E N -0.329 119.889 120.200 0.030 0.000 2.072 224 E HA -0.169 4.127 4.350 -0.091 0.000 0.191 224 E C 1.932 178.562 176.600 0.051 0.000 0.985 224 E CA 1.136 57.559 56.400 0.038 0.000 0.801 224 E CB -0.761 28.955 29.700 0.027 0.000 0.750 224 E HN 0.414 nan 8.360 nan 0.000 0.452 225 E N 0.179 120.406 120.200 0.045 0.000 2.153 225 E HA -0.153 4.143 4.350 -0.091 0.000 0.194 225 E C 2.005 178.640 176.600 0.057 0.000 0.988 225 E CA 0.839 57.264 56.400 0.042 0.000 0.811 225 E CB -0.137 29.584 29.700 0.036 0.000 0.746 225 E HN 0.292 nan 8.360 nan 0.000 0.466 226 I N 1.159 121.780 120.570 0.085 0.000 2.202 226 I HA -0.235 3.880 4.170 -0.091 0.000 0.242 226 I C 2.222 178.494 176.117 0.258 0.000 1.091 226 I CA 1.149 62.531 61.300 0.135 0.000 1.368 226 I CB -0.235 37.860 38.000 0.158 0.000 1.058 226 I HN 0.055 nan 8.210 nan 0.000 0.410 227 E N 0.635 120.978 120.200 0.238 0.000 2.085 227 E HA -0.293 4.002 4.350 -0.091 0.000 0.194 227 E C 2.259 179.026 176.600 0.279 0.000 0.994 227 E CA 1.148 57.717 56.400 0.281 0.000 0.801 227 E CB -0.239 29.530 29.700 0.115 0.000 0.743 227 E HN 0.343 nan 8.360 nan 0.000 0.453 228 R N 0.770 121.358 120.500 0.147 0.000 2.127 228 R HA -0.172 4.114 4.340 -0.091 0.000 0.238 228 R C 1.859 178.189 176.300 0.051 0.000 1.134 228 R CA 1.189 57.341 56.100 0.087 0.000 0.975 228 R CB 0.119 30.444 30.300 0.043 0.000 0.865 228 R HN 0.117 nan 8.270 nan 0.000 0.447 229 Q N -0.520 119.286 119.800 0.010 0.000 2.515 229 Q HA -0.087 4.199 4.340 -0.091 0.000 0.212 229 Q C 1.144 176.957 176.000 -0.311 0.000 0.970 229 Q CA 0.769 56.481 55.803 -0.151 0.000 0.941 229 Q CB 0.106 28.719 28.738 -0.210 0.000 0.998 229 Q HN 0.393 nan 8.270 nan 0.000 0.518 230 F N -0.028 119.873 119.950 -0.082 0.000 2.780 230 F HA 0.121 4.594 4.527 -0.091 0.000 0.299 230 F C 1.844 177.528 175.800 -0.193 0.000 1.146 230 F CA 0.542 58.457 58.000 -0.142 0.000 1.428 230 F CB -0.103 38.899 39.000 0.004 0.000 1.115 230 F HN 0.175 nan 8.300 nan 0.000 0.583 231 G N 1.467 110.284 108.800 0.028 0.000 2.556 231 G HA2 -0.406 3.500 3.960 -0.091 0.000 0.283 231 G HA3 -0.406 3.500 3.960 -0.091 0.000 0.283 231 G C 0.288 175.263 174.900 0.126 0.000 1.177 231 G CA 0.491 45.602 45.100 0.018 0.000 0.978 231 G HN 0.382 nan 8.290 nan 0.000 0.554 232 D N 0.223 120.737 120.400 0.191 0.000 2.427 232 D HA 0.414 4.999 4.640 -0.091 0.000 0.224 232 D C 0.398 176.913 176.300 0.358 0.000 1.157 232 D CA -0.484 53.648 54.000 0.220 0.000 0.828 232 D CB -0.254 40.635 40.800 0.147 0.000 0.974 232 D HN 0.185 nan 8.370 nan 0.000 0.498 233 F N 1.678 121.687 119.950 0.099 0.000 2.496 233 F HA 0.261 4.735 4.527 -0.088 0.000 0.344 233 F C 1.219 177.064 175.800 0.075 0.000 1.155 233 F CA -0.941 57.117 58.000 0.097 0.000 1.302 233 F CB 0.381 39.489 39.000 0.179 0.000 1.159 233 F HN -0.109 nan 8.300 nan 0.000 0.595 234 E N 2.388 122.696 120.200 0.180 0.000 2.174 234 E HA 0.321 4.617 4.350 -0.091 0.000 0.282 234 E C -0.792 175.864 176.600 0.094 0.000 0.992 234 E CA -0.561 55.899 56.400 0.099 0.000 0.803 234 E CB 1.185 30.910 29.700 0.042 0.000 1.090 234 E HN 0.388 nan 8.360 nan 0.000 0.396 235 L N 3.656 124.899 121.223 0.033 0.000 2.367 235 L HA 0.120 4.406 4.340 -0.091 0.000 0.275 235 L C 0.279 177.164 176.870 0.025 0.000 1.129 235 L CA -0.575 54.245 54.840 -0.033 0.000 0.839 235 L CB 0.609 42.587 42.059 -0.136 0.000 1.133 235 L HN 0.381 nan 8.230 nan 0.000 0.453 236 V N 0.950 120.911 119.914 0.078 0.000 2.775 236 V HA 0.228 4.293 4.120 -0.091 0.000 0.299 236 V C 0.439 176.509 176.094 -0.040 0.000 1.062 236 V CA -0.931 61.404 62.300 0.059 0.000 1.063 236 V CB 0.898 32.795 31.823 0.122 0.000 0.994 236 V HN 0.660 nan 8.190 nan 0.000 0.483 237 E N 5.236 125.366 120.200 -0.117 0.000 2.452 237 E HA 0.121 4.417 4.350 -0.091 0.000 0.261 237 E C -1.838 174.518 176.600 -0.407 0.000 0.987 237 E CA -1.019 55.262 56.400 -0.198 0.000 0.926 237 E CB 0.810 30.398 29.700 -0.186 0.000 0.934 237 E HN 0.723 nan 8.360 nan 0.000 0.452 238 P HA 0.072 nan 4.420 nan 0.000 0.257 238 P C 0.599 177.845 177.300 -0.090 0.000 1.325 238 P CA 0.573 63.543 63.100 -0.217 0.000 0.850 238 P CB 0.513 32.074 31.700 -0.233 0.000 1.324 239 G N -0.134 108.645 108.800 -0.037 0.000 2.484 239 G HA2 -0.205 3.700 3.960 -0.091 0.000 0.225 239 G HA3 -0.205 3.700 3.960 -0.091 0.000 0.225 239 G C -0.938 173.992 174.900 0.050 0.000 1.250 239 G CA -0.355 44.736 45.100 -0.016 0.000 0.926 239 G HN 0.048 nan 8.290 nan 0.000 0.581 240 V N 1.686 121.597 119.914 -0.004 0.000 2.368 240 V HA 0.557 4.623 4.120 -0.091 0.000 0.266 240 V C 0.888 176.995 176.094 0.021 0.000 1.045 240 V CA 0.406 62.725 62.300 0.033 0.000 0.899 240 V CB 0.177 32.013 31.823 0.021 0.000 1.006 240 V HN 1.723 nan 8.190 nan 0.000 0.470 241 V N 2.495 122.457 119.914 0.079 0.000 3.159 241 V HA 0.630 4.695 4.120 -0.091 0.000 0.308 241 V C -0.801 175.338 176.094 0.076 0.000 1.190 241 V CA -1.353 60.960 62.300 0.021 0.000 1.037 241 V CB 1.654 33.530 31.823 0.089 0.000 1.060 241 V HN 0.516 nan 8.190 nan 0.000 0.437 242 Y N 1.891 122.256 120.300 0.108 0.000 2.903 242 Y HA 0.136 4.629 4.550 -0.095 0.000 0.338 242 Y C 2.372 178.355 175.900 0.138 0.000 1.265 242 Y CA 1.165 59.326 58.100 0.101 0.000 1.532 242 Y CB 0.415 38.918 38.460 0.071 0.000 1.293 242 Y HN 1.028 nan 8.280 nan 0.000 0.609 243 T N -0.806 113.934 114.554 0.310 0.000 2.699 243 T HA -0.280 4.016 4.350 -0.091 0.000 0.268 243 T C 1.972 176.822 174.700 0.250 0.000 1.036 243 T CA 1.272 63.525 62.100 0.255 0.000 1.147 243 T CB -0.545 68.441 68.868 0.195 0.000 0.862 243 T HN 0.686 nan 8.240 nan 0.000 0.446 244 A N 1.200 124.139 122.820 0.199 0.000 2.067 244 A HA 0.280 4.546 4.320 -0.091 0.000 0.219 244 A C 2.284 179.960 177.584 0.154 0.000 1.158 244 A CA 0.902 53.030 52.037 0.151 0.000 0.661 244 A CB -0.716 18.339 19.000 0.092 0.000 0.801 244 A HN 0.610 nan 8.150 nan 0.000 0.452 245 L N -2.870 118.466 121.223 0.189 0.000 2.592 245 L HA 0.091 4.377 4.340 -0.091 0.000 0.227 245 L C 0.644 177.581 176.870 0.112 0.000 1.127 245 L CA -0.457 54.464 54.840 0.136 0.000 0.884 245 L CB -0.033 42.114 42.059 0.148 0.000 1.065 245 L HN 0.597 nan 8.230 nan 0.000 0.457 246 W N 2.698 124.020 121.300 0.037 0.000 2.416 246 W HA 0.237 4.843 4.660 -0.090 0.000 0.318 246 W C 0.554 177.055 176.519 -0.031 0.000 1.150 246 W CA -0.576 56.767 57.345 -0.005 0.000 1.392 246 W CB 0.153 29.626 29.460 0.022 0.000 1.311 246 W HN 0.040 nan 8.180 nan 0.000 0.436 247 R N 4.354 124.515 120.500 -0.565 0.000 3.038 247 R HA -0.200 4.085 4.340 -0.091 0.000 0.242 247 R C -2.352 173.879 176.300 -0.114 0.000 0.866 247 R CA 0.093 55.907 56.100 -0.477 0.000 0.601 247 R CB -1.665 28.113 30.300 -0.870 0.000 1.107 247 R HN 0.279 nan 8.270 nan 0.000 0.492 248 P HA 0.025 nan 4.420 nan 0.000 0.272 248 P C 0.152 177.454 177.300 0.003 0.000 1.230 248 P CA -0.190 62.920 63.100 0.017 0.000 0.788 248 P CB 0.621 32.331 31.700 0.015 0.000 0.949 249 D N 0.179 120.595 120.400 0.027 0.000 2.162 249 D HA -0.043 4.543 4.640 -0.091 0.000 0.203 249 D C -0.031 176.273 176.300 0.008 0.000 0.967 249 D CA 1.490 55.502 54.000 0.019 0.000 0.840 249 D CB 0.207 41.026 40.800 0.032 0.000 0.972 249 D HN 0.505 nan 8.370 nan 0.000 0.482 250 E N 0.736 120.942 120.200 0.010 0.000 2.187 250 E HA 0.394 4.690 4.350 -0.091 0.000 0.268 250 E C -2.380 174.221 176.600 0.001 0.000 0.896 250 E CA -2.057 54.345 56.400 0.004 0.000 0.766 250 E CB 1.413 31.118 29.700 0.008 0.000 1.142 250 E HN -0.132 nan 8.360 nan 0.000 0.408 251 P HA 0.050 nan 4.420 nan 0.000 0.271 251 P C -0.940 176.361 177.300 0.001 0.000 1.228 251 P CA -0.194 62.901 63.100 -0.007 0.000 0.797 251 P CB 0.437 32.131 31.700 -0.011 0.000 0.914 252 V N 0.197 120.113 119.914 0.003 0.000 2.697 252 V HA 0.141 4.207 4.120 -0.091 0.000 0.296 252 V C -1.202 174.899 176.094 0.012 0.000 1.140 252 V CA -0.976 61.331 62.300 0.011 0.000 0.921 252 V CB 1.761 33.597 31.823 0.023 0.000 1.036 252 V HN 0.500 nan 8.190 nan 0.000 0.438 253 D N 6.527 126.933 120.400 0.009 0.000 2.401 253 D HA 0.176 4.762 4.640 -0.091 0.000 0.254 253 D C -1.465 174.848 176.300 0.022 0.000 1.192 253 D CA -2.026 51.981 54.000 0.012 0.000 0.885 253 D CB 0.997 41.801 40.800 0.007 0.000 1.147 253 D HN 0.302 nan 8.370 nan 0.000 0.478 254 P HA -0.122 nan 4.420 nan 0.000 0.228 254 P C 0.150 177.482 177.300 0.052 0.000 1.151 254 P CA 0.744 63.883 63.100 0.065 0.000 0.770 254 P CB 0.438 32.187 31.700 0.082 0.000 0.786 255 D N -1.033 119.385 120.400 0.030 0.000 2.350 255 D HA -0.007 4.578 4.640 -0.091 0.000 0.213 255 D C 0.680 176.983 176.300 0.004 0.000 1.031 255 D CA 0.479 54.492 54.000 0.021 0.000 0.861 255 D CB -0.279 40.531 40.800 0.017 0.000 0.926 255 D HN 0.130 nan 8.370 nan 0.000 0.520 256 N N 0.606 119.306 118.700 -0.001 0.000 2.535 256 N HA 0.153 4.839 4.740 -0.091 0.000 0.294 256 N C -0.930 174.565 175.510 -0.024 0.000 1.408 256 N CA -0.071 52.972 53.050 -0.011 0.000 0.927 256 N CB 0.078 38.561 38.487 -0.007 0.000 1.276 256 N HN -0.017 nan 8.380 nan 0.000 0.505 257 L N 0.640 121.837 121.223 -0.044 0.000 2.334 257 L HA 0.444 4.729 4.340 -0.091 0.000 0.277 257 L C 0.867 177.686 176.870 -0.086 0.000 1.075 257 L CA -0.795 53.999 54.840 -0.078 0.000 0.804 257 L CB 1.377 43.349 42.059 -0.145 0.000 1.174 257 L HN 0.226 nan 8.230 nan 0.000 0.438 258 S N 1.881 117.534 115.700 -0.079 0.000 2.614 258 S HA 0.287 4.703 4.470 -0.091 0.000 0.265 258 S C -1.928 172.612 174.600 -0.100 0.000 1.303 258 S CA -1.112 57.045 58.200 -0.072 0.000 1.000 258 S CB 1.019 64.188 63.200 -0.052 0.000 0.935 258 S HN 0.406 nan 8.310 nan 0.000 0.551 259 P HA -0.028 nan 4.420 nan 0.000 0.216 259 P C 1.675 178.923 177.300 -0.088 0.000 1.153 259 P CA 1.754 64.804 63.100 -0.084 0.000 0.858 259 P CB -0.517 31.148 31.700 -0.058 0.000 0.789 260 G N -0.289 108.470 108.800 -0.068 0.000 2.448 260 G HA2 -0.227 3.679 3.960 -0.091 0.000 0.219 260 G HA3 -0.227 3.679 3.960 -0.091 0.000 0.219 260 G C 1.260 176.125 174.900 -0.059 0.000 1.127 260 G CA 0.420 45.488 45.100 -0.053 0.000 0.766 260 G HN 0.326 nan 8.290 nan 0.000 0.552 261 E N -0.408 119.735 120.200 -0.095 0.000 2.489 261 E HA 0.063 4.358 4.350 -0.091 0.000 0.193 261 E C 1.402 177.839 176.600 -0.273 0.000 1.057 261 E CA 0.076 56.407 56.400 -0.116 0.000 0.866 261 E CB 0.235 29.872 29.700 -0.106 0.000 0.916 261 E HN 0.474 nan 8.360 nan 0.000 0.500 262 Q N -0.109 119.501 119.800 -0.316 0.000 2.157 262 Q HA 0.227 4.512 4.340 -0.091 0.000 0.229 262 Q C 1.156 177.102 176.000 -0.090 0.000 0.827 262 Q CA -0.140 55.337 55.803 -0.542 0.000 1.055 262 Q CB 0.758 29.163 28.738 -0.556 0.000 1.157 262 Q HN 0.218 nan 8.270 nan 0.000 0.482 263 L N -0.942 120.276 121.223 -0.009 0.000 2.463 263 L HA 0.291 4.576 4.340 -0.091 0.000 0.219 263 L C 1.007 177.924 176.870 0.079 0.000 1.088 263 L CA 0.240 55.099 54.840 0.032 0.000 0.849 263 L CB 0.587 42.640 42.059 -0.010 0.000 1.012 263 L HN 0.168 nan 8.230 nan 0.000 0.468 267 G N 0.063 108.973 108.800 0.183 0.000 2.742 267 G HA2 0.634 4.539 3.960 -0.091 0.000 0.296 267 G HA3 0.634 4.539 3.960 -0.091 0.000 0.296 267 G C -1.402 173.587 174.900 0.150 0.000 1.436 267 G CA -0.480 44.654 45.100 0.056 0.000 0.928 267 G HN 0.825 nan 8.290 nan 0.000 0.520 268 I N 1.205 121.785 120.570 0.016 0.000 2.436 268 I HA 0.605 4.721 4.170 -0.091 0.000 0.289 268 I C 0.534 176.765 176.117 0.191 0.000 1.010 268 I CA -0.774 60.645 61.300 0.198 0.000 1.098 268 I CB 2.221 40.264 38.000 0.071 0.000 1.266 268 I HN 0.613 nan 8.210 nan 0.000 0.434 269 G N 4.919 113.969 108.800 0.416 0.000 2.481 269 G HA2 0.648 4.554 3.960 -0.091 0.000 0.315 269 G HA3 0.648 4.554 3.960 -0.091 0.000 0.315 269 G C -1.297 173.904 174.900 0.501 0.000 1.231 269 G CA -0.681 44.665 45.100 0.410 0.000 0.968 269 G HN 0.577 nan 8.290 nan 0.000 0.482 270 R N 1.095 121.703 120.500 0.180 0.000 2.437 270 R HA 0.357 4.643 4.340 -0.091 0.000 0.310 270 R C -0.256 175.715 176.300 -0.550 0.000 0.955 270 R CA -0.759 55.139 56.100 -0.336 0.000 0.851 270 R CB 1.216 31.263 30.300 -0.423 0.000 1.161 270 R HN 0.487 nan 8.270 nan 0.000 0.446 271 K N 3.812 123.545 120.400 -1.111 0.000 2.416 271 K HA 0.025 4.290 4.320 -0.091 0.000 0.283 271 K C -0.436 175.834 176.600 -0.550 0.000 1.037 271 K CA 0.133 55.660 56.287 -1.268 0.000 0.995 271 K CB 0.584 32.345 32.500 -1.231 0.000 0.938 271 K HN 0.430 nan 8.250 nan 0.000 0.475 272 K N 2.020 122.222 120.400 -0.330 0.000 2.561 272 K HA -0.030 4.236 4.320 -0.091 0.000 0.280 272 K C -0.253 176.251 176.600 -0.159 0.000 0.975 272 K CA 0.183 56.366 56.287 -0.174 0.000 1.024 272 K CB 0.669 33.117 32.500 -0.086 0.000 0.883 272 K HN 0.657 nan 8.250 nan 0.000 0.496 273 A N 0.000 122.749 122.820 -0.118 0.000 2.254 273 A HA 0.000 4.266 4.320 -0.091 0.000 0.244 273 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 273 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486