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 1jv0_1_A DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFRVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.340 176.300 0.067 0.000 2.045 4 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 4 D CB 0.000 40.600 40.800 -0.334 0.000 0.688 5 W N 0.696 121.952 121.300 -0.073 0.000 3.442 5 W HA 0.436 5.099 4.660 0.004 0.000 0.320 5 W C -1.114 175.303 176.519 -0.169 0.000 0.843 5 W CA -0.438 56.833 57.345 -0.125 0.000 0.869 5 W CB -0.218 28.993 29.460 -0.415 0.000 1.303 5 W HN 0.418 nan 8.180 nan 0.000 0.533 6 G N 0.423 109.329 108.800 0.177 0.000 2.494 6 G HA2 0.542 4.504 3.960 0.004 0.000 0.308 6 G HA3 0.542 4.504 3.960 0.004 0.000 0.308 6 G C -2.139 172.767 174.900 0.010 0.000 1.263 6 G CA -0.520 44.493 45.100 -0.145 0.000 0.840 6 G HN 0.519 nan 8.290 nan 0.000 0.479 7 Y N 0.852 121.254 120.300 0.169 0.000 2.696 7 Y HA 0.343 4.896 4.550 0.004 0.000 0.260 7 Y C 0.251 176.212 175.900 0.102 0.000 1.165 7 Y CA -0.637 57.557 58.100 0.157 0.000 1.189 7 Y CB 0.698 39.177 38.460 0.031 0.000 1.180 7 Y HN 0.212 nan 8.280 nan 0.000 0.538 8 D N -0.049 120.451 120.400 0.167 0.000 2.432 8 D HA 0.048 4.690 4.640 0.004 0.000 0.258 8 D C 0.794 177.162 176.300 0.112 0.000 1.146 8 D CA -0.176 53.906 54.000 0.136 0.000 1.015 8 D CB 0.880 41.731 40.800 0.085 0.000 1.107 8 D HN 0.159 nan 8.370 nan 0.000 0.529 9 D N 0.189 120.644 120.400 0.092 0.000 2.123 9 D HA -0.188 4.455 4.640 0.004 0.000 0.196 9 D C 1.564 177.891 176.300 0.045 0.000 0.992 9 D CA 1.236 55.271 54.000 0.057 0.000 0.833 9 D CB 0.257 41.085 40.800 0.046 0.000 0.954 9 D HN 0.236 nan 8.370 nan 0.000 0.455 10 K N 1.026 121.457 120.400 0.053 0.000 2.167 10 K HA -0.089 4.234 4.320 0.004 0.000 0.203 10 K C 1.131 177.775 176.600 0.074 0.000 1.052 10 K CA 0.971 57.289 56.287 0.052 0.000 0.956 10 K CB 0.243 32.770 32.500 0.045 0.000 0.735 10 K HN 0.077 nan 8.250 nan 0.000 0.451 11 N N -1.097 117.661 118.700 0.097 0.000 2.235 11 N HA 0.142 4.885 4.740 0.004 0.000 0.231 11 N C 0.215 175.883 175.510 0.263 0.000 1.177 11 N CA -0.187 52.962 53.050 0.166 0.000 0.874 11 N CB 0.503 39.070 38.487 0.134 0.000 1.097 11 N HN 0.095 nan 8.380 nan 0.000 0.518 12 G N 0.855 109.717 108.800 0.105 0.000 2.532 12 G HA2 0.373 4.336 3.960 0.004 0.000 0.291 12 G HA3 0.373 4.336 3.960 0.004 0.000 0.291 12 G C -1.606 172.906 174.900 -0.646 0.000 1.349 12 G CA -1.489 43.577 45.100 -0.056 0.000 1.038 12 G HN -0.116 nan 8.290 nan 0.000 0.518 13 P HA -0.163 nan 4.420 nan 0.000 0.218 13 P C 1.594 178.406 177.300 -0.813 0.000 1.154 13 P CA 1.327 63.344 63.100 -1.805 0.000 0.872 13 P CB 0.235 31.283 31.700 -1.087 0.000 0.790 14 E N -0.854 119.098 120.200 -0.413 0.000 2.268 14 E HA -0.156 4.196 4.350 0.004 0.000 0.195 14 E C 1.712 178.247 176.600 -0.108 0.000 0.995 14 E CA 0.992 57.275 56.400 -0.195 0.000 0.836 14 E CB -0.477 29.155 29.700 -0.114 0.000 0.763 14 E HN 0.435 nan 8.360 nan 0.000 0.491 15 Q N -1.169 118.572 119.800 -0.097 0.000 2.384 15 Q HA -0.009 4.334 4.340 0.004 0.000 0.207 15 Q C 1.666 177.797 176.000 0.218 0.000 0.904 15 Q CA 0.092 55.929 55.803 0.056 0.000 0.933 15 Q CB -0.117 28.669 28.738 0.081 0.000 1.077 15 Q HN 0.378 nan 8.270 nan 0.000 0.522 16 W N 1.846 123.171 121.300 0.041 0.000 2.374 16 W HA -0.108 4.555 4.660 0.005 0.000 0.288 16 W C 2.279 178.861 176.519 0.106 0.000 1.218 16 W CA 1.354 58.738 57.345 0.065 0.000 1.245 16 W CB -1.278 28.154 29.460 -0.046 0.000 1.126 16 W HN 0.239 nan 8.180 nan 0.000 0.545 17 S N 0.310 116.170 115.700 0.268 0.000 2.440 17 S HA -0.201 4.272 4.470 0.004 0.000 0.238 17 S C 1.647 176.319 174.600 0.120 0.000 1.010 17 S CA 1.299 59.602 58.200 0.172 0.000 0.972 17 S CB -0.475 62.788 63.200 0.106 0.000 0.774 17 S HN 0.341 nan 8.310 nan 0.000 0.501 18 K N 0.360 120.830 120.400 0.116 0.000 2.026 18 K HA 0.048 4.370 4.320 0.004 0.000 0.208 18 K C 1.663 178.269 176.600 0.009 0.000 1.048 18 K CA 1.100 57.423 56.287 0.060 0.000 0.929 18 K CB -0.308 32.231 32.500 0.065 0.000 0.713 18 K HN 0.284 nan 8.250 nan 0.000 0.439 19 L N -0.554 120.673 121.223 0.006 0.000 2.307 19 L HA 0.015 4.357 4.340 0.004 0.000 0.211 19 L C 0.285 176.869 176.870 -0.478 0.000 1.099 19 L CA 1.247 55.948 54.840 -0.231 0.000 0.816 19 L CB -0.259 41.676 42.059 -0.208 0.000 0.952 19 L HN 0.100 nan 8.230 nan 0.000 0.455 20 Y N -1.170 119.127 120.300 -0.005 0.000 2.705 20 Y HA 0.318 4.871 4.550 0.004 0.000 0.355 20 Y C -1.646 174.257 175.900 0.005 0.000 1.039 20 Y CA -1.913 56.163 58.100 -0.040 0.000 1.233 20 Y CB 0.681 39.062 38.460 -0.132 0.000 1.103 20 Y HN -0.017 nan 8.280 nan 0.000 0.624 21 P HA -0.194 nan 4.420 nan 0.000 0.218 21 P C 1.751 179.105 177.300 0.088 0.000 1.148 21 P CA 1.125 64.269 63.100 0.073 0.000 0.822 21 P CB 0.380 32.102 31.700 0.037 0.000 0.784 22 I N -0.366 120.265 120.570 0.102 0.000 2.800 22 I HA -0.204 3.968 4.170 0.004 0.000 0.266 22 I C 1.868 178.046 176.117 0.100 0.000 1.249 22 I CA 0.554 61.913 61.300 0.100 0.000 1.458 22 I CB -0.932 37.136 38.000 0.113 0.000 1.093 22 I HN -0.143 nan 8.210 nan 0.000 0.466 23 A N 0.084 122.975 122.820 0.119 0.000 1.978 23 A HA -0.209 4.113 4.320 0.004 0.000 0.220 23 A C 1.828 179.469 177.584 0.095 0.000 1.170 23 A CA 1.971 54.085 52.037 0.129 0.000 0.636 23 A CB -0.971 18.142 19.000 0.189 0.000 0.810 23 A HN 0.646 nan 8.150 nan 0.000 0.448 24 N N -0.115 118.632 118.700 0.079 0.000 2.322 24 N HA 0.296 5.038 4.740 0.004 0.000 0.216 24 N C 0.891 176.435 175.510 0.057 0.000 1.144 24 N CA 0.020 53.105 53.050 0.057 0.000 0.830 24 N CB 0.381 38.896 38.487 0.046 0.000 1.034 24 N HN 0.464 nan 8.380 nan 0.000 0.484 25 G N 0.478 109.319 108.800 0.068 0.000 2.479 25 G HA2 -0.091 3.871 3.960 0.004 0.000 0.275 25 G HA3 -0.091 3.871 3.960 0.004 0.000 0.275 25 G C 0.754 175.693 174.900 0.065 0.000 1.421 25 G CA -0.189 44.952 45.100 0.068 0.000 1.059 25 G HN 0.210 nan 8.290 nan 0.000 0.535 26 N N -0.530 118.212 118.700 0.069 0.000 2.205 26 N HA 0.054 4.796 4.740 0.004 0.000 0.201 26 N C 0.094 175.658 175.510 0.090 0.000 1.128 26 N CA 0.086 53.176 53.050 0.067 0.000 0.867 26 N CB 0.437 38.959 38.487 0.059 0.000 0.996 26 N HN 0.399 nan 8.380 nan 0.000 0.503 27 N N -0.077 118.690 118.700 0.111 0.000 2.588 27 N HA 0.112 4.855 4.740 0.004 0.000 0.298 27 N C -0.947 174.672 175.510 0.181 0.000 1.718 27 N CA -0.244 52.899 53.050 0.154 0.000 0.888 27 N CB 0.826 39.399 38.487 0.144 0.000 1.389 27 N HN -0.112 nan 8.380 nan 0.000 0.491 28 Q N 0.315 120.205 119.800 0.150 0.000 2.293 28 Q HA 0.432 4.774 4.340 0.004 0.000 0.251 28 Q C -0.216 175.880 176.000 0.161 0.000 0.930 28 Q CA 0.232 56.118 55.803 0.140 0.000 0.893 28 Q CB 1.604 30.398 28.738 0.093 0.000 1.215 28 Q HN 0.165 nan 8.270 nan 0.000 0.425 29 S N 1.985 117.778 115.700 0.154 0.000 2.607 29 S HA 0.698 5.171 4.470 0.004 0.000 0.303 29 S C -2.559 171.990 174.600 -0.085 0.000 1.086 29 S CA -1.257 56.990 58.200 0.080 0.000 0.995 29 S CB 1.846 65.142 63.200 0.159 0.000 1.084 29 S HN 0.420 nan 8.310 nan 0.000 0.507 30 P HA -0.119 nan 4.420 nan 0.000 0.133 30 P C -1.630 175.482 177.300 -0.313 0.000 0.988 30 P CA 0.461 63.251 63.100 -0.516 0.000 0.915 30 P CB -0.186 31.283 31.700 -0.385 0.000 1.305 31 V N 0.479 120.179 119.914 -0.356 0.000 3.001 31 V HA 0.814 4.937 4.120 0.004 0.000 0.314 31 V C -0.212 175.760 176.094 -0.204 0.000 1.099 31 V CA -0.886 61.254 62.300 -0.266 0.000 0.989 31 V CB 2.580 34.152 31.823 -0.418 0.000 1.040 31 V HN 0.303 nan 8.190 nan 0.000 0.434 32 D N 1.955 122.241 120.400 -0.189 0.000 2.295 32 D HA 0.389 5.032 4.640 0.004 0.000 0.248 32 D C -0.254 175.902 176.300 -0.240 0.000 1.154 32 D CA -0.129 53.769 54.000 -0.170 0.000 0.857 32 D CB 0.756 41.474 40.800 -0.136 0.000 1.117 32 D HN 0.641 nan 8.370 nan 0.000 0.468 33 I N 4.512 124.904 120.570 -0.297 0.000 2.291 33 I HA 0.112 4.284 4.170 0.004 0.000 0.292 33 I C 0.483 176.384 176.117 -0.360 0.000 1.064 33 I CA -0.501 60.531 61.300 -0.448 0.000 1.269 33 I CB 0.542 38.070 38.000 -0.788 0.000 1.418 33 I HN 0.175 nan 8.210 nan 0.000 0.485 34 K N 4.698 124.941 120.400 -0.263 0.000 2.316 34 K HA 0.131 4.454 4.320 0.004 0.000 0.289 34 K C 1.263 177.771 176.600 -0.153 0.000 1.070 34 K CA -0.153 56.031 56.287 -0.173 0.000 0.928 34 K CB 0.885 33.313 32.500 -0.121 0.000 1.039 34 K HN 0.626 nan 8.250 nan 0.000 0.480 35 T N -2.096 112.405 114.554 -0.087 0.000 2.995 35 T HA -0.142 4.211 4.350 0.004 0.000 0.269 35 T C 1.791 176.504 174.700 0.022 0.000 1.091 35 T CA 1.132 63.236 62.100 0.007 0.000 1.128 35 T CB -0.067 68.882 68.868 0.134 0.000 0.891 35 T HN 0.490 nan 8.240 nan 0.000 0.492 36 S N 1.442 117.143 115.700 0.001 0.000 2.522 36 S HA 0.073 4.546 4.470 0.004 0.000 0.227 36 S C 1.454 176.049 174.600 -0.009 0.000 0.986 36 S CA 0.049 58.253 58.200 0.007 0.000 0.929 36 S CB -0.280 62.922 63.200 0.003 0.000 0.769 36 S HN 0.662 nan 8.310 nan 0.000 0.529 37 E N 1.855 122.036 120.200 -0.033 0.000 2.538 37 E HA 0.089 4.442 4.350 0.004 0.000 0.207 37 E C 0.057 176.630 176.600 -0.044 0.000 1.002 37 E CA 0.073 56.451 56.400 -0.038 0.000 0.952 37 E CB 0.712 30.380 29.700 -0.053 0.000 1.031 37 E HN 0.702 nan 8.360 nan 0.000 0.476 38 T N -0.654 113.872 114.554 -0.047 0.000 2.904 38 T HA 0.493 4.845 4.350 0.004 0.000 0.290 38 T C 0.107 174.780 174.700 -0.045 0.000 1.018 38 T CA -0.669 61.404 62.100 -0.045 0.000 1.075 38 T CB 1.463 70.322 68.868 -0.014 0.000 0.986 38 T HN 0.008 nan 8.240 nan 0.000 0.523 39 K N 1.662 122.032 120.400 -0.051 0.000 2.244 39 K HA 0.351 4.673 4.320 0.004 0.000 0.260 39 K C 0.059 176.586 176.600 -0.121 0.000 0.951 39 K CA -0.864 55.402 56.287 -0.034 0.000 0.826 39 K CB 0.221 32.723 32.500 0.003 0.000 1.108 39 K HN 0.886 nan 8.250 nan 0.000 0.433 40 H N 1.352 120.369 119.070 -0.088 0.000 3.038 40 H HA 0.078 4.636 4.556 0.004 0.000 0.338 40 H C -0.936 174.344 175.328 -0.081 0.000 1.041 40 H CA 1.212 57.193 56.048 -0.111 0.000 1.394 40 H CB 1.087 30.793 29.762 -0.093 0.000 1.357 40 H HN 0.774 nan 8.280 nan 0.000 0.600 41 D N 1.384 121.773 120.400 -0.019 0.000 2.936 41 D HA 0.038 4.681 4.640 0.004 0.000 0.238 41 D C 0.907 177.205 176.300 -0.003 0.000 1.248 41 D CA -0.462 53.534 54.000 -0.007 0.000 0.903 41 D CB 1.357 42.140 40.800 -0.029 0.000 1.544 41 D HN 0.610 nan 8.370 nan 0.000 0.543 42 T N -0.531 114.030 114.554 0.012 0.000 3.067 42 T HA -0.052 4.301 4.350 0.004 0.000 0.257 42 T C 1.653 176.357 174.700 0.006 0.000 1.105 42 T CA 1.091 63.197 62.100 0.009 0.000 1.104 42 T CB -0.083 68.790 68.868 0.007 0.000 0.925 42 T HN 0.233 nan 8.240 nan 0.000 0.498 43 S N 1.387 117.090 115.700 0.006 0.000 2.453 43 S HA 0.162 4.635 4.470 0.004 0.000 0.231 43 S C 0.851 175.460 174.600 0.015 0.000 1.005 43 S CA -0.214 57.992 58.200 0.010 0.000 0.949 43 S CB -1.034 62.172 63.200 0.010 0.000 0.774 43 S HN 0.558 nan 8.310 nan 0.000 0.510 44 L N 2.444 123.675 121.223 0.013 0.000 2.534 44 L HA 0.297 4.639 4.340 0.004 0.000 0.271 44 L C 0.936 177.849 176.870 0.071 0.000 1.178 44 L CA -0.093 54.778 54.840 0.052 0.000 0.907 44 L CB -0.185 41.895 42.059 0.036 0.000 1.164 44 L HN 0.387 nan 8.230 nan 0.000 0.482 45 K N 5.843 126.294 120.400 0.084 0.000 2.107 45 K HA 0.493 4.816 4.320 0.004 0.000 0.251 45 K C -2.431 174.255 176.600 0.143 0.000 1.012 45 K CA -1.607 54.726 56.287 0.077 0.000 0.920 45 K CB -0.512 32.017 32.500 0.048 0.000 1.033 45 K HN 0.364 nan 8.250 nan 0.000 0.478 46 P HA 0.080 nan 4.420 nan 0.000 0.268 46 P C -0.355 176.991 177.300 0.077 0.000 1.208 46 P CA -0.507 62.671 63.100 0.131 0.000 0.777 46 P CB 0.232 31.969 31.700 0.062 0.000 0.875 47 I N 1.435 122.032 120.570 0.044 0.000 2.452 47 I HA 0.077 4.250 4.170 0.004 0.000 0.287 47 I C 0.908 176.981 176.117 -0.073 0.000 1.079 47 I CA 0.518 61.764 61.300 -0.090 0.000 1.387 47 I CB -0.159 37.720 38.000 -0.201 0.000 1.404 47 I HN 0.275 nan 8.210 nan 0.000 0.522 48 S N 7.371 123.020 115.700 -0.085 0.000 2.473 48 S HA 0.717 5.190 4.470 0.004 0.000 0.307 48 S C -0.662 173.835 174.600 -0.171 0.000 1.094 48 S CA -0.570 57.566 58.200 -0.108 0.000 1.070 48 S CB 1.338 64.494 63.200 -0.073 0.000 1.019 48 S HN 0.407 nan 8.310 nan 0.000 0.480 49 V N 2.105 121.870 119.914 -0.248 0.000 2.540 49 V HA 0.894 5.017 4.120 0.004 0.000 0.302 49 V C -0.254 175.579 176.094 -0.434 0.000 1.035 49 V CA -0.561 61.471 62.300 -0.447 0.000 0.873 49 V CB 1.379 32.723 31.823 -0.797 0.000 0.992 49 V HN 0.816 nan 8.190 nan 0.000 0.428 50 S N 4.064 119.510 115.700 -0.424 0.000 2.652 50 S HA 0.703 5.176 4.470 0.004 0.000 0.252 50 S C -1.393 173.129 174.600 -0.130 0.000 1.219 50 S CA -0.380 57.672 58.200 -0.247 0.000 1.151 50 S CB 0.189 63.319 63.200 -0.117 0.000 1.080 50 S HN 0.689 nan 8.310 nan 0.000 0.481 51 Y N 2.432 122.711 120.300 -0.035 0.000 2.457 51 Y HA 0.565 5.117 4.550 0.004 0.000 0.333 51 Y C 0.540 176.443 175.900 0.007 0.000 1.119 51 Y CA -1.767 56.315 58.100 -0.030 0.000 1.143 51 Y CB 0.849 39.266 38.460 -0.071 0.000 1.230 51 Y HN 0.574 nan 8.280 nan 0.000 0.469 52 N N 3.882 122.710 118.700 0.213 0.000 2.424 52 N HA 0.261 5.004 4.740 0.004 0.000 0.271 52 N C -2.048 173.583 175.510 0.202 0.000 0.985 52 N CA -2.565 50.581 53.050 0.159 0.000 0.921 52 N CB 1.861 40.424 38.487 0.127 0.000 1.149 52 N HN 0.224 nan 8.380 nan 0.000 0.492 53 P HA -0.164 nan 4.420 nan 0.000 0.216 53 P C 0.806 178.230 177.300 0.207 0.000 1.150 53 P CA 1.164 64.385 63.100 0.201 0.000 0.843 53 P CB 0.116 31.892 31.700 0.127 0.000 0.787 54 A N 0.119 123.031 122.820 0.153 0.000 2.186 54 A HA -0.122 4.200 4.320 0.004 0.000 0.219 54 A C 2.084 179.760 177.584 0.153 0.000 1.159 54 A CA 2.005 54.119 52.037 0.129 0.000 0.680 54 A CB -1.772 17.285 19.000 0.096 0.000 0.787 54 A HN 0.430 nan 8.150 nan 0.000 0.467 55 T N -2.586 112.106 114.554 0.230 0.000 3.118 55 T HA 0.447 4.799 4.350 0.004 0.000 0.260 55 T C 0.806 175.671 174.700 0.274 0.000 1.139 55 T CA 0.425 62.696 62.100 0.285 0.000 1.085 55 T CB -0.486 68.591 68.868 0.347 0.000 0.934 55 T HN 0.617 nan 8.240 nan 0.000 0.518 56 A N 1.024 123.924 122.820 0.134 0.000 2.425 56 A HA 0.542 4.864 4.320 0.004 0.000 0.249 56 A C 1.210 178.703 177.584 -0.151 0.000 1.084 56 A CA -0.405 51.425 52.037 -0.345 0.000 0.781 56 A CB 0.586 19.538 19.000 -0.079 0.000 1.019 56 A HN 0.431 nan 8.150 nan 0.000 0.490 57 K N 0.352 120.628 120.400 -0.205 0.000 2.485 57 K HA 0.234 4.557 4.320 0.004 0.000 0.200 57 K C 0.037 176.639 176.600 0.004 0.000 1.344 57 K CA 0.541 56.802 56.287 -0.044 0.000 0.948 57 K CB 0.553 33.046 32.500 -0.011 0.000 1.454 57 K HN 0.808 nan 8.250 nan 0.000 0.502 58 E N 0.486 120.672 120.200 -0.022 0.000 2.378 58 E HA 0.265 4.618 4.350 0.004 0.000 0.283 58 E C -2.023 174.530 176.600 -0.079 0.000 0.979 58 E CA -0.502 55.902 56.400 0.007 0.000 0.795 58 E CB 2.086 31.783 29.700 -0.005 0.000 1.221 58 E HN 0.195 nan 8.360 nan 0.000 0.428 59 I N 4.865 125.410 120.570 -0.042 0.000 2.404 59 I HA 0.536 4.709 4.170 0.004 0.000 0.293 59 I C -1.278 174.817 176.117 -0.037 0.000 0.992 59 I CA -0.734 60.491 61.300 -0.125 0.000 1.149 59 I CB 0.802 38.690 38.000 -0.187 0.000 1.315 59 I HN 0.497 nan 8.210 nan 0.000 0.446 60 I N 6.859 127.421 120.570 -0.013 0.000 2.582 60 I HA 0.299 4.472 4.170 0.004 0.000 0.292 60 I C -0.645 175.490 176.117 0.030 0.000 1.066 60 I CA -0.740 60.559 61.300 -0.001 0.000 1.053 60 I CB 1.966 39.957 38.000 -0.014 0.000 1.241 60 I HN 0.516 nan 8.210 nan 0.000 0.421 61 N N 5.729 124.434 118.700 0.008 0.000 2.439 61 N HA 0.186 4.929 4.740 0.004 0.000 0.249 61 N C 0.033 175.514 175.510 -0.048 0.000 1.003 61 N CA -0.342 52.715 53.050 0.011 0.000 0.942 61 N CB 1.691 40.177 38.487 -0.003 0.000 1.115 61 N HN 0.477 nan 8.380 nan 0.000 0.505 62 V N 1.632 121.472 119.914 -0.124 0.000 3.177 62 V HA 0.487 4.609 4.120 0.004 0.000 0.342 62 V C 1.304 177.236 176.094 -0.271 0.000 1.379 62 V CA 0.334 62.514 62.300 -0.199 0.000 1.191 62 V CB -0.339 31.342 31.823 -0.236 0.000 1.167 62 V HN 0.745 nan 8.190 nan 0.000 0.471 63 G N 2.415 111.107 108.800 -0.180 0.000 2.579 63 G HA2 -0.390 3.572 3.960 0.004 0.000 0.222 63 G HA3 -0.390 3.572 3.960 0.004 0.000 0.222 63 G C 0.704 175.546 174.900 -0.097 0.000 1.201 63 G CA 1.145 46.172 45.100 -0.122 0.000 0.710 63 G HN 1.032 nan 8.290 nan 0.000 0.516 64 H N -0.440 118.574 119.070 -0.094 0.000 2.592 64 H HA 0.741 5.299 4.556 0.004 0.000 0.265 64 H C 1.090 176.391 175.328 -0.045 0.000 0.955 64 H CA 1.071 57.091 56.048 -0.048 0.000 1.175 64 H CB 0.415 30.168 29.762 -0.015 0.000 1.433 64 H HN 0.745 nan 8.280 nan 0.000 0.537 65 S N -0.693 114.811 115.700 -0.326 0.000 2.680 65 S HA 0.464 4.936 4.470 0.004 0.000 0.276 65 S C -2.056 172.534 174.600 -0.018 0.000 1.189 65 S CA -0.540 57.565 58.200 -0.159 0.000 0.909 65 S CB 0.144 63.155 63.200 -0.316 0.000 1.227 65 S HN 0.385 nan 8.310 nan 0.000 0.501 66 F N 0.438 120.342 119.950 -0.076 0.000 2.613 66 F HA 0.931 5.461 4.527 0.004 0.000 0.310 66 F C -0.895 174.848 175.800 -0.094 0.000 1.085 66 F CA -0.845 57.107 58.000 -0.082 0.000 0.945 66 F CB 1.357 40.340 39.000 -0.028 0.000 1.298 66 F HN 0.600 nan 8.300 nan 0.000 0.455 67 R N 1.269 121.741 120.500 -0.047 0.000 2.771 67 R HA 0.745 5.088 4.340 0.004 0.000 0.274 67 R C -1.946 174.203 176.300 -0.251 0.000 0.987 67 R CA -1.231 54.742 56.100 -0.212 0.000 0.908 67 R CB 2.734 32.959 30.300 -0.125 0.000 1.213 67 R HN 0.633 nan 8.270 nan 0.000 0.468 68 V N 3.158 122.760 119.914 -0.520 0.000 2.328 68 V HA 0.318 4.441 4.120 0.004 0.000 0.278 68 V C -0.519 175.370 176.094 -0.340 0.000 1.021 68 V CA -0.919 60.992 62.300 -0.649 0.000 0.838 68 V CB 1.228 32.258 31.823 -1.323 0.000 0.999 68 V HN 0.629 nan 8.190 nan 0.000 0.447 69 N N 3.583 122.169 118.700 -0.189 0.000 2.509 69 N HA 0.625 5.367 4.740 0.004 0.000 0.287 69 N C -0.908 174.596 175.510 -0.010 0.000 1.121 69 N CA -0.197 52.868 53.050 0.025 0.000 0.977 69 N CB 1.554 40.074 38.487 0.056 0.000 1.167 69 N HN 0.383 nan 8.380 nan 0.000 0.476 70 F N -0.059 119.934 119.950 0.073 0.000 2.561 70 F HA 0.297 4.826 4.527 0.004 0.000 0.321 70 F C 0.845 176.723 175.800 0.130 0.000 1.065 70 F CA -0.931 57.129 58.000 0.100 0.000 0.934 70 F CB 1.005 40.047 39.000 0.071 0.000 1.215 70 F HN 0.235 nan 8.300 nan 0.000 0.471 71 E N 1.614 121.981 120.200 0.278 0.000 2.493 71 E HA 0.034 4.387 4.350 0.004 0.000 0.255 71 E C -0.565 176.183 176.600 0.247 0.000 0.999 71 E CA 0.328 56.858 56.400 0.216 0.000 0.934 71 E CB 0.306 30.105 29.700 0.165 0.000 0.940 71 E HN 0.448 nan 8.360 nan 0.000 0.473 72 D N 2.953 123.505 120.400 0.255 0.000 2.891 72 D HA -0.037 4.606 4.640 0.004 0.000 0.312 72 D C 0.291 176.749 176.300 0.264 0.000 1.354 72 D CA -0.325 53.844 54.000 0.282 0.000 0.838 72 D CB -0.267 40.822 40.800 0.482 0.000 1.117 72 D HN 0.378 nan 8.370 nan 0.000 0.473 73 N N 0.451 119.258 118.700 0.178 0.000 2.415 73 N HA -0.061 4.682 4.740 0.004 0.000 0.176 73 N C -0.070 175.502 175.510 0.104 0.000 1.042 73 N CA 0.430 53.567 53.050 0.146 0.000 0.902 73 N CB 0.229 38.779 38.487 0.106 0.000 0.986 73 N HN 0.383 nan 8.380 nan 0.000 0.447 74 D N -0.861 119.583 120.400 0.074 0.000 2.798 74 D HA 0.192 4.834 4.640 0.004 0.000 0.308 74 D C -0.640 175.657 176.300 -0.005 0.000 1.187 74 D CA -0.746 53.273 54.000 0.031 0.000 1.033 74 D CB -0.169 40.653 40.800 0.037 0.000 1.445 74 D HN -0.295 nan 8.370 nan 0.000 0.550 75 N N -0.597 118.091 118.700 -0.020 0.000 2.455 75 N HA 0.181 4.923 4.740 0.004 0.000 0.258 75 N C 0.683 176.195 175.510 0.003 0.000 1.158 75 N CA -0.041 52.986 53.050 -0.037 0.000 0.893 75 N CB 0.056 38.508 38.487 -0.058 0.000 1.173 75 N HN 0.294 nan 8.380 nan 0.000 0.503 76 R N -0.442 120.078 120.500 0.032 0.000 2.193 76 R HA 0.079 4.422 4.340 0.004 0.000 0.229 76 R C -0.203 176.146 176.300 0.082 0.000 1.110 76 R CA 0.793 56.928 56.100 0.058 0.000 0.988 76 R CB 0.217 30.564 30.300 0.079 0.000 0.871 76 R HN -0.062 nan 8.270 nan 0.000 0.458 77 S N -0.036 115.716 115.700 0.087 0.000 2.737 77 S HA 0.311 4.784 4.470 0.004 0.000 0.269 77 S C -1.040 173.664 174.600 0.174 0.000 1.150 77 S CA -0.824 57.479 58.200 0.171 0.000 1.077 77 S CB 1.691 64.959 63.200 0.113 0.000 1.075 77 S HN 0.111 nan 8.310 nan 0.000 0.476 78 V N 1.394 121.422 119.914 0.191 0.000 3.007 78 V HA 0.883 5.006 4.120 0.004 0.000 0.311 78 V C -1.178 174.962 176.094 0.076 0.000 1.120 78 V CA -1.164 61.200 62.300 0.106 0.000 0.980 78 V CB 1.843 33.663 31.823 -0.006 0.000 1.033 78 V HN 0.607 nan 8.190 nan 0.000 0.429 79 L N 3.223 124.433 121.223 -0.023 0.000 2.322 79 L HA 0.983 5.325 4.340 0.004 0.000 0.281 79 L C -0.216 176.568 176.870 -0.142 0.000 1.014 79 L CA -0.025 54.696 54.840 -0.198 0.000 0.815 79 L CB 1.577 43.276 42.059 -0.600 0.000 1.247 79 L HN 1.040 nan 8.230 nan 0.000 0.421 80 K N 1.997 122.347 120.400 -0.083 0.000 2.430 80 K HA 1.027 5.349 4.320 0.004 0.000 0.268 80 K C 0.144 176.774 176.600 0.049 0.000 1.043 80 K CA -0.635 55.661 56.287 0.015 0.000 0.899 80 K CB 0.411 32.914 32.500 0.006 0.000 1.472 80 K HN 1.891 nan 8.250 nan 0.000 0.451 81 G N -1.010 107.846 108.800 0.093 0.000 2.584 81 G HA2 0.252 4.214 3.960 0.004 0.000 0.229 81 G HA3 0.252 4.214 3.960 0.004 0.000 0.229 81 G C 0.840 175.750 174.900 0.017 0.000 1.320 81 G CA 0.716 45.847 45.100 0.053 0.000 0.891 81 G HN 2.273 nan 8.290 nan 0.000 0.573 82 G N -0.647 108.132 108.800 -0.036 0.000 2.622 82 G HA2 -0.077 3.886 3.960 0.004 0.000 0.307 82 G HA3 -0.077 3.886 3.960 0.004 0.000 0.307 82 G C -0.447 174.365 174.900 -0.147 0.000 1.226 82 G CA 1.751 46.779 45.100 -0.119 0.000 0.997 82 G HN 1.540 nan 8.290 nan 0.000 0.551 83 P HA 0.300 nan 4.420 nan 0.000 0.255 83 P C -0.017 177.071 177.300 -0.353 0.000 1.248 83 P CA 0.306 63.160 63.100 -0.410 0.000 0.807 83 P CB 0.054 31.430 31.700 -0.540 0.000 1.150 84 F N 1.043 120.982 119.950 -0.017 0.000 2.404 84 F HA 0.246 4.776 4.527 0.005 0.000 0.339 84 F C 1.922 177.754 175.800 0.052 0.000 1.105 84 F CA -0.629 57.391 58.000 0.034 0.000 1.087 84 F CB 1.031 40.043 39.000 0.019 0.000 1.143 84 F HN -0.193 nan 8.300 nan 0.000 0.491 85 S N -0.960 114.893 115.700 0.255 0.000 2.492 85 S HA 0.105 4.578 4.470 0.004 0.000 0.218 85 S C 0.090 174.759 174.600 0.115 0.000 1.016 85 S CA -0.169 58.117 58.200 0.143 0.000 0.916 85 S CB -0.193 63.059 63.200 0.088 0.000 0.791 85 S HN 0.504 nan 8.310 nan 0.000 0.513 86 D N 2.774 123.258 120.400 0.139 0.000 2.253 86 D HA 0.343 4.986 4.640 0.004 0.000 0.249 86 D C -0.169 176.135 176.300 0.007 0.000 1.049 86 D CA -0.010 53.980 54.000 -0.017 0.000 0.929 86 D CB 1.697 42.386 40.800 -0.185 0.000 1.176 86 D HN 0.356 nan 8.370 nan 0.000 0.437 87 S N 1.199 116.845 115.700 -0.090 0.000 2.545 87 S HA 0.296 4.769 4.470 0.004 0.000 0.275 87 S C -0.891 173.609 174.600 -0.167 0.000 1.299 87 S CA -0.471 57.692 58.200 -0.062 0.000 1.048 87 S CB 0.268 63.423 63.200 -0.075 0.000 0.938 87 S HN 0.247 nan 8.310 nan 0.000 0.496 88 Y N 1.797 121.910 120.300 -0.311 0.000 2.420 88 Y HA 0.504 5.057 4.550 0.005 0.000 0.334 88 Y C 0.749 176.512 175.900 -0.227 0.000 1.094 88 Y CA -0.956 56.950 58.100 -0.323 0.000 1.126 88 Y CB 1.281 39.471 38.460 -0.450 0.000 1.217 88 Y HN 0.701 nan 8.280 nan 0.000 0.462 89 R N 3.126 123.491 120.500 -0.226 0.000 2.229 89 R HA 0.408 4.751 4.340 0.004 0.000 0.328 89 R C -1.060 175.213 176.300 -0.046 0.000 1.009 89 R CA -0.950 54.988 56.100 -0.269 0.000 0.864 89 R CB 0.527 30.380 30.300 -0.746 0.000 1.085 89 R HN 0.734 nan 8.270 nan 0.000 0.453 90 L N 6.136 127.365 121.223 0.009 0.000 2.499 90 L HA 0.104 4.447 4.340 0.004 0.000 0.273 90 L C -0.175 176.673 176.870 -0.037 0.000 1.195 90 L CA 0.768 55.453 54.840 -0.259 0.000 0.882 90 L CB 0.395 42.089 42.059 -0.608 0.000 1.133 90 L HN 0.825 nan 8.230 nan 0.000 0.483 91 F N 1.360 121.217 119.950 -0.155 0.000 2.831 91 F HA 0.489 5.019 4.527 0.004 0.000 0.334 91 F C 0.145 176.017 175.800 0.121 0.000 1.071 91 F CA -0.326 57.723 58.000 0.082 0.000 1.172 91 F CB -0.034 39.121 39.000 0.259 0.000 1.054 91 F HN 0.522 nan 8.300 nan 0.000 0.572 92 Q N 1.132 120.671 119.800 -0.435 0.000 2.594 92 Q HA 0.344 4.686 4.340 0.004 0.000 0.278 92 Q C -2.116 173.727 176.000 -0.261 0.000 0.961 92 Q CA -0.601 55.043 55.803 -0.266 0.000 0.844 92 Q CB 3.048 31.475 28.738 -0.519 0.000 1.475 92 Q HN 0.261 nan 8.270 nan 0.000 0.389 93 F N 1.273 121.132 119.950 -0.151 0.000 2.603 93 F HA 0.835 5.365 4.527 0.004 0.000 0.317 93 F C -0.754 174.862 175.800 -0.307 0.000 1.066 93 F CA -0.577 57.242 58.000 -0.301 0.000 0.941 93 F CB 1.519 40.365 39.000 -0.256 0.000 1.291 93 F HN 0.630 nan 8.300 nan 0.000 0.472 94 H N -0.629 118.255 119.070 -0.308 0.000 2.918 94 H HA 0.604 5.162 4.556 0.004 0.000 0.303 94 H C -2.305 172.571 175.328 -0.753 0.000 1.380 94 H CA -1.112 54.581 56.048 -0.592 0.000 1.134 94 H CB 1.627 31.117 29.762 -0.452 0.000 1.842 94 H HN 0.656 nan 8.280 nan 0.000 0.533 95 F N -0.052 119.783 119.950 -0.191 0.000 2.593 95 F HA 0.498 5.028 4.527 0.004 0.000 0.320 95 F C 0.206 175.920 175.800 -0.145 0.000 1.060 95 F CA -0.675 57.270 58.000 -0.091 0.000 0.940 95 F CB 1.955 40.894 39.000 -0.101 0.000 1.268 95 F HN 0.401 nan 8.300 nan 0.000 0.475 96 H N -0.161 119.011 119.070 0.169 0.000 2.622 96 H HA 0.445 5.003 4.556 0.005 0.000 0.363 96 H C -1.438 174.029 175.328 0.232 0.000 1.151 96 H CA -0.890 55.139 56.048 -0.033 0.000 1.184 96 H CB 2.536 32.246 29.762 -0.086 0.000 1.643 96 H HN 0.819 nan 8.280 nan 0.000 0.531 97 W N 0.695 122.119 121.300 0.206 0.000 3.042 97 W HA 0.667 5.330 4.660 0.004 0.000 0.342 97 W C -1.020 175.582 176.519 0.139 0.000 1.240 97 W CA -1.232 56.238 57.345 0.208 0.000 1.166 97 W CB 0.572 30.212 29.460 0.300 0.000 1.469 97 W HN 0.732 nan 8.180 nan 0.000 0.579 98 G N -0.155 108.884 108.800 0.398 0.000 3.013 98 G HA2 0.445 4.408 3.960 0.004 0.000 0.278 98 G HA3 0.445 4.408 3.960 0.004 0.000 0.278 98 G C -0.109 174.993 174.900 0.337 0.000 1.353 98 G CA -0.470 44.757 45.100 0.213 0.000 1.043 98 G HN 0.582 nan 8.290 nan 0.000 0.523 99 S N -1.017 114.800 115.700 0.195 0.000 2.387 99 S HA 0.034 4.507 4.470 0.004 0.000 0.226 99 S C 1.457 176.152 174.600 0.158 0.000 1.026 99 S CA 1.478 59.798 58.200 0.200 0.000 0.972 99 S CB -0.289 62.970 63.200 0.100 0.000 0.814 99 S HN 1.045 nan 8.310 nan 0.000 0.477 100 T N -0.697 113.931 114.554 0.123 0.000 2.883 100 T HA 0.435 4.787 4.350 0.004 0.000 0.284 100 T C 0.495 175.267 174.700 0.121 0.000 1.041 100 T CA -0.861 61.303 62.100 0.106 0.000 1.007 100 T CB 0.757 69.668 68.868 0.072 0.000 1.220 100 T HN -0.164 nan 8.240 nan 0.000 0.552 101 N N 0.580 119.337 118.700 0.095 0.000 2.192 101 N HA -0.098 4.645 4.740 0.004 0.000 0.188 101 N C 1.525 177.098 175.510 0.105 0.000 1.013 101 N CA 1.267 54.377 53.050 0.100 0.000 0.863 101 N CB -0.545 37.982 38.487 0.066 0.000 0.990 101 N HN 0.678 nan 8.380 nan 0.000 0.430 102 E N -0.671 119.580 120.200 0.085 0.000 2.160 102 E HA -0.111 4.242 4.350 0.004 0.000 0.195 102 E C 0.233 176.910 176.600 0.129 0.000 0.991 102 E CA 1.215 57.655 56.400 0.067 0.000 0.810 102 E CB -0.093 29.631 29.700 0.040 0.000 0.742 102 E HN 0.363 nan 8.360 nan 0.000 0.466 103 H N -1.865 117.230 119.070 0.042 0.000 3.275 103 H HA 0.462 5.020 4.556 0.004 0.000 0.326 103 H C 0.201 175.582 175.328 0.087 0.000 1.096 103 H CA -0.205 55.867 56.048 0.040 0.000 1.579 103 H CB 0.748 30.510 29.762 0.000 0.000 1.834 103 H HN 0.020 nan 8.280 nan 0.000 0.510 104 G N 2.356 111.314 108.800 0.264 0.000 2.797 104 G HA2 0.057 4.020 3.960 0.004 0.000 0.209 104 G HA3 0.057 4.020 3.960 0.004 0.000 0.209 104 G C 0.138 175.125 174.900 0.145 0.000 1.080 104 G CA 0.381 45.569 45.100 0.148 0.000 0.897 104 G HN 0.637 nan 8.290 nan 0.000 0.641 105 S N -0.009 115.864 115.700 0.289 0.000 2.600 105 S HA 0.370 4.843 4.470 0.004 0.000 0.265 105 S C 0.656 175.350 174.600 0.156 0.000 1.325 105 S CA -0.010 58.354 58.200 0.273 0.000 1.002 105 S CB 2.015 65.439 63.200 0.374 0.000 0.921 105 S HN 0.250 nan 8.310 nan 0.000 0.554 106 E N 0.378 120.624 120.200 0.076 0.000 2.094 106 E HA 0.062 4.415 4.350 0.004 0.000 0.193 106 E C -0.082 176.461 176.600 -0.097 0.000 0.950 106 E CA 0.263 56.615 56.400 -0.080 0.000 0.842 106 E CB -0.218 29.338 29.700 -0.241 0.000 0.816 106 E HN 0.770 nan 8.360 nan 0.000 0.465 107 H N 0.710 119.779 119.070 -0.002 0.000 2.771 107 H HA 0.100 4.659 4.556 0.004 0.000 0.364 107 H C 0.004 175.363 175.328 0.051 0.000 1.133 107 H CA 0.652 56.681 56.048 -0.032 0.000 1.423 107 H CB 0.775 30.506 29.762 -0.051 0.000 1.425 107 H HN 0.054 nan 8.280 nan 0.000 0.606 108 T N -1.068 113.546 114.554 0.100 0.000 2.903 108 T HA 0.588 4.941 4.350 0.004 0.000 0.299 108 T C -1.007 173.696 174.700 0.004 0.000 1.093 108 T CA -1.033 61.110 62.100 0.072 0.000 1.002 108 T CB 1.225 70.078 68.868 -0.025 0.000 1.127 108 T HN 0.284 nan 8.240 nan 0.000 0.488 109 V N 2.455 122.400 119.914 0.051 0.000 2.376 109 V HA 0.384 4.507 4.120 0.004 0.000 0.287 109 V C -0.303 175.778 176.094 -0.021 0.000 1.015 109 V CA -0.636 61.639 62.300 -0.042 0.000 0.834 109 V CB 0.770 32.633 31.823 0.066 0.000 1.001 109 V HN 1.139 nan 8.190 nan 0.000 0.428 110 D N 4.400 124.752 120.400 -0.080 0.000 2.723 110 D HA -0.203 4.440 4.640 0.004 0.000 0.236 110 D C 1.380 177.646 176.300 -0.056 0.000 1.138 110 D CA 1.711 55.678 54.000 -0.056 0.000 0.676 110 D CB -0.944 39.848 40.800 -0.014 0.000 1.069 110 D HN 1.378 nan 8.370 nan 0.000 0.430 111 G N -2.077 106.678 108.800 -0.076 0.000 2.234 111 G HA2 -0.367 3.595 3.960 0.004 0.000 0.260 111 G HA3 -0.367 3.595 3.960 0.004 0.000 0.260 111 G C 0.493 175.320 174.900 -0.122 0.000 0.987 111 G CA 0.311 45.354 45.100 -0.095 0.000 0.625 111 G HN 0.621 nan 8.290 nan 0.000 0.532 112 V N 1.600 121.453 119.914 -0.102 0.000 2.555 112 V HA 0.365 4.488 4.120 0.004 0.000 0.286 112 V C 0.702 176.651 176.094 -0.241 0.000 1.044 112 V CA 0.113 62.298 62.300 -0.192 0.000 1.026 112 V CB 1.337 33.052 31.823 -0.180 0.000 0.981 112 V HN 0.332 nan 8.190 nan 0.000 0.480 113 K N 4.625 124.819 120.400 -0.342 0.000 2.211 113 K HA 0.494 4.817 4.320 0.004 0.000 0.275 113 K C -1.022 175.395 176.600 -0.306 0.000 1.024 113 K CA -0.341 55.777 56.287 -0.282 0.000 0.887 113 K CB 1.145 33.340 32.500 -0.508 0.000 1.084 113 K HN 0.524 nan 8.250 nan 0.000 0.463 114 Y N -0.102 120.270 120.300 0.120 0.000 2.518 114 Y HA 0.065 4.618 4.550 0.005 0.000 0.332 114 Y C 1.654 177.672 175.900 0.196 0.000 1.276 114 Y CA -0.153 58.034 58.100 0.146 0.000 1.418 114 Y CB 1.215 39.768 38.460 0.155 0.000 1.527 114 Y HN 0.561 nan 8.280 nan 0.000 0.549 115 S N -0.363 115.553 115.700 0.360 0.000 2.503 115 S HA 0.470 4.942 4.470 0.004 0.000 0.217 115 S C 0.063 174.867 174.600 0.340 0.000 0.999 115 S CA 0.510 58.883 58.200 0.287 0.000 0.914 115 S CB 0.034 63.370 63.200 0.226 0.000 0.782 115 S HN 0.646 nan 8.310 nan 0.000 0.520 116 A N 0.735 123.779 122.820 0.373 0.000 2.511 116 A HA 0.751 5.074 4.320 0.004 0.000 0.293 116 A C -1.649 176.160 177.584 0.376 0.000 1.098 116 A CA -0.702 51.590 52.037 0.424 0.000 0.643 116 A CB 1.115 20.422 19.000 0.512 0.000 1.302 116 A HN 0.133 nan 8.150 nan 0.000 0.446 117 E N -0.188 120.236 120.200 0.375 0.000 2.311 117 E HA 0.479 4.832 4.350 0.004 0.000 0.281 117 E C -2.024 174.694 176.600 0.197 0.000 0.905 117 E CA -0.612 55.940 56.400 0.253 0.000 0.778 117 E CB 1.644 31.437 29.700 0.155 0.000 1.240 117 E HN 0.895 nan 8.360 nan 0.000 0.410 118 L N 4.751 126.082 121.223 0.180 0.000 2.292 118 L HA 0.428 4.771 4.340 0.004 0.000 0.284 118 L C -1.383 175.461 176.870 -0.044 0.000 1.065 118 L CA 0.119 54.928 54.840 -0.053 0.000 0.806 118 L CB 0.714 42.786 42.059 0.021 0.000 1.175 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 H N 3.747 122.681 119.070 -0.227 0.000 2.481 119 H HA 0.611 5.169 4.556 0.004 0.000 0.333 119 H C -1.033 174.093 175.328 -0.338 0.000 1.066 119 H CA -1.202 54.717 56.048 -0.215 0.000 1.209 119 H CB 1.823 31.420 29.762 -0.275 0.000 1.445 119 H HN 0.439 nan 8.280 nan 0.000 0.488 120 V N 2.804 122.679 119.914 -0.064 0.000 2.350 120 V HA 0.526 4.648 4.120 0.004 0.000 0.285 120 V C -0.148 175.759 176.094 -0.311 0.000 1.014 120 V CA -0.676 61.514 62.300 -0.183 0.000 0.831 120 V CB 1.030 32.805 31.823 -0.080 0.000 1.000 120 V HN 0.881 nan 8.190 nan 0.000 0.433 121 A N 4.198 126.664 122.820 -0.589 0.000 2.330 121 A HA 0.933 5.256 4.320 0.004 0.000 0.327 121 A C -0.874 176.251 177.584 -0.766 0.000 1.155 121 A CA -0.424 51.257 52.037 -0.594 0.000 0.803 121 A CB 0.781 19.367 19.000 -0.690 0.000 1.208 121 A HN 0.961 nan 8.150 nan 0.000 0.477 122 H N 0.595 119.657 119.070 -0.014 0.000 2.895 122 H HA 0.700 5.259 4.556 0.004 0.000 0.373 122 H C -0.912 174.722 175.328 0.509 0.000 1.174 122 H CA -0.635 55.560 56.048 0.245 0.000 1.144 122 H CB 1.206 30.982 29.762 0.023 0.000 1.793 122 H HN 0.867 nan 8.280 nan 0.000 0.551 123 W N 0.659 122.213 121.300 0.424 0.000 2.844 123 W HA 0.413 5.075 4.660 0.003 0.000 0.340 123 W C -0.735 175.797 176.519 0.022 0.000 1.093 123 W CA -0.929 56.538 57.345 0.204 0.000 1.212 123 W CB 1.054 30.497 29.460 -0.027 0.000 1.422 123 W HN 0.492 nan 8.180 nan 0.000 0.515 124 N N 2.211 120.968 118.700 0.095 0.000 2.434 124 N HA -0.031 4.711 4.740 0.004 0.000 0.273 124 N C 0.921 176.366 175.510 -0.109 0.000 1.210 124 N CA 0.469 53.239 53.050 -0.466 0.000 0.992 124 N CB 0.516 38.832 38.487 -0.285 0.000 1.355 124 N HN 0.445 nan 8.380 nan 0.000 0.495 125 S N 1.531 116.960 115.700 -0.452 0.000 2.631 125 S HA 0.133 4.606 4.470 0.004 0.000 0.217 125 S C 1.428 175.899 174.600 -0.215 0.000 0.958 125 S CA 0.103 58.094 58.200 -0.348 0.000 0.920 125 S CB 0.259 63.021 63.200 -0.731 0.000 0.776 125 S HN 0.448 nan 8.310 nan 0.000 0.517 126 A N 1.849 124.507 122.820 -0.270 0.000 2.044 126 A HA 0.289 4.611 4.320 0.004 0.000 0.213 126 A C 2.187 179.622 177.584 -0.248 0.000 1.169 126 A CA 0.341 52.246 52.037 -0.220 0.000 0.724 126 A CB -0.047 18.823 19.000 -0.216 0.000 0.840 126 A HN 0.444 nan 8.150 nan 0.000 0.463 127 K N -1.802 118.364 120.400 -0.390 0.000 2.244 127 K HA 0.186 4.509 4.320 0.004 0.000 0.200 127 K C -0.535 175.636 176.600 -0.716 0.000 1.052 127 K CA 0.407 56.286 56.287 -0.680 0.000 0.980 127 K CB 0.191 31.962 32.500 -1.215 0.000 0.838 127 K HN 0.501 nan 8.250 nan 0.000 0.481 128 Y N -0.670 119.666 120.300 0.059 0.000 2.587 128 Y HA 0.204 4.756 4.550 0.004 0.000 0.337 128 Y C 1.188 177.197 175.900 0.182 0.000 1.065 128 Y CA -0.858 57.292 58.100 0.085 0.000 1.126 128 Y CB 1.829 40.323 38.460 0.057 0.000 1.279 128 Y HN -0.231 nan 8.280 nan 0.000 0.489 129 S N -0.430 115.405 115.700 0.226 0.000 2.502 129 S HA 0.108 4.580 4.470 0.004 0.000 0.215 129 S C 0.030 174.640 174.600 0.015 0.000 1.009 129 S CA 0.205 58.505 58.200 0.167 0.000 0.908 129 S CB 0.095 63.339 63.200 0.074 0.000 0.801 129 S HN 0.608 nan 8.310 nan 0.000 0.505 130 S N 0.378 115.882 115.700 -0.326 0.000 2.564 130 S HA 0.555 5.027 4.470 0.004 0.000 0.274 130 S C 0.405 174.146 174.600 -1.432 0.000 1.124 130 S CA -0.820 56.881 58.200 -0.830 0.000 0.869 130 S CB 1.377 64.318 63.200 -0.432 0.000 1.105 130 S HN 0.005 nan 8.310 nan 0.000 0.472 131 L N 2.470 122.494 121.223 -1.997 0.000 2.010 131 L HA -0.078 4.265 4.340 0.004 0.000 0.219 131 L C 2.677 179.092 176.870 -0.758 0.000 1.077 131 L CA 3.101 57.032 54.840 -1.514 0.000 0.773 131 L CB -1.425 39.881 42.059 -1.254 0.000 0.892 131 L HN 1.021 nan 8.230 nan 0.000 0.436 132 A N -0.831 121.662 122.820 -0.545 0.000 1.903 132 A HA -0.356 3.967 4.320 0.004 0.000 0.219 132 A C 2.349 179.744 177.584 -0.314 0.000 1.191 132 A CA 2.292 54.129 52.037 -0.334 0.000 0.638 132 A CB -0.963 17.887 19.000 -0.250 0.000 0.823 132 A HN 0.730 nan 8.150 nan 0.000 0.451 133 E N -0.289 119.713 120.200 -0.330 0.000 2.047 133 E HA -0.090 4.263 4.350 0.004 0.000 0.191 133 E C 2.101 178.426 176.600 -0.459 0.000 0.987 133 E CA 1.056 57.278 56.400 -0.297 0.000 0.799 133 E CB -0.321 29.279 29.700 -0.167 0.000 0.752 133 E HN 0.517 nan 8.360 nan 0.000 0.449 134 A N 1.045 123.573 122.820 -0.486 0.000 2.024 134 A HA -0.090 4.233 4.320 0.004 0.000 0.220 134 A C 2.309 179.665 177.584 -0.379 0.000 1.164 134 A CA 1.666 53.387 52.037 -0.527 0.000 0.643 134 A CB -0.620 18.309 19.000 -0.118 0.000 0.806 134 A HN 0.428 nan 8.150 nan 0.000 0.451 135 A N -0.095 122.540 122.820 -0.308 0.000 2.066 135 A HA 0.073 4.396 4.320 0.004 0.000 0.218 135 A C 2.186 179.657 177.584 -0.188 0.000 1.157 135 A CA 1.712 53.655 52.037 -0.156 0.000 0.670 135 A CB -0.476 18.468 19.000 -0.093 0.000 0.804 135 A HN 0.935 nan 8.150 nan 0.000 0.453 136 S N -1.209 114.232 115.700 -0.431 0.000 2.540 136 S HA 0.223 4.695 4.470 0.004 0.000 0.218 136 S C 0.463 174.824 174.600 -0.397 0.000 0.977 136 S CA -0.438 57.351 58.200 -0.684 0.000 0.918 136 S CB 0.183 62.861 63.200 -0.869 0.000 0.806 136 S HN 0.260 nan 8.310 nan 0.000 0.496 137 K N 1.519 121.714 120.400 -0.341 0.000 2.143 137 K HA 0.570 4.892 4.320 0.004 0.000 0.272 137 K C 1.217 177.762 176.600 -0.092 0.000 1.001 137 K CA 0.222 56.357 56.287 -0.253 0.000 0.915 137 K CB 1.299 33.499 32.500 -0.500 0.000 1.047 137 K HN 0.146 nan 8.250 nan 0.000 0.458 138 A N 2.353 125.166 122.820 -0.013 0.000 1.948 138 A HA -0.204 4.118 4.320 0.004 0.000 0.220 138 A C 1.085 178.726 177.584 0.094 0.000 1.177 138 A CA 2.243 54.306 52.037 0.044 0.000 0.636 138 A CB -0.330 18.706 19.000 0.060 0.000 0.815 138 A HN 0.799 nan 8.150 nan 0.000 0.449 139 D N -1.853 118.635 120.400 0.147 0.000 2.402 139 D HA 0.221 4.863 4.640 0.004 0.000 0.216 139 D C 1.253 177.744 176.300 0.318 0.000 1.128 139 D CA 0.650 54.797 54.000 0.246 0.000 0.833 139 D CB -0.618 40.338 40.800 0.260 0.000 0.971 139 D HN 0.248 nan 8.370 nan 0.000 0.503 140 G N 0.269 109.177 108.800 0.180 0.000 2.453 140 G HA2 0.159 4.122 3.960 0.004 0.000 0.215 140 G HA3 0.159 4.122 3.960 0.004 0.000 0.215 140 G C 0.646 175.710 174.900 0.274 0.000 1.147 140 G CA 0.012 45.199 45.100 0.146 0.000 0.802 140 G HN 0.239 nan 8.290 nan 0.000 0.535 141 L N 0.772 122.121 121.223 0.210 0.000 2.334 141 L HA 0.717 5.060 4.340 0.004 0.000 0.276 141 L C -0.380 176.504 176.870 0.024 0.000 1.014 141 L CA -0.976 53.978 54.840 0.191 0.000 0.815 141 L CB 2.227 44.339 42.059 0.087 0.000 1.268 141 L HN 0.053 nan 8.230 nan 0.000 0.428 142 A N 3.333 126.085 122.820 -0.113 0.000 2.330 142 A HA 0.792 5.115 4.320 0.004 0.000 0.313 142 A C -0.920 176.527 177.584 -0.227 0.000 1.124 142 A CA -0.468 51.297 52.037 -0.453 0.000 0.774 142 A CB 1.453 19.670 19.000 -1.305 0.000 1.198 142 A HN 0.395 nan 8.150 nan 0.000 0.465 143 V N 3.981 123.667 119.914 -0.380 0.000 2.525 143 V HA 0.351 4.474 4.120 0.004 0.000 0.299 143 V C -0.343 175.638 176.094 -0.188 0.000 1.034 143 V CA -0.279 61.789 62.300 -0.385 0.000 0.863 143 V CB 1.578 32.830 31.823 -0.951 0.000 0.999 143 V HN 0.796 nan 8.190 nan 0.000 0.423 144 I N 3.959 124.541 120.570 0.021 0.000 2.396 144 I HA 0.509 4.681 4.170 0.004 0.000 0.289 144 I C 1.008 177.282 176.117 0.262 0.000 1.056 144 I CA 0.297 61.671 61.300 0.123 0.000 1.365 144 I CB 1.105 39.176 38.000 0.119 0.000 1.407 144 I HN 0.756 nan 8.210 nan 0.000 0.509 145 G N 5.782 114.804 108.800 0.369 0.000 2.372 145 G HA2 0.600 4.563 3.960 0.004 0.000 0.323 145 G HA3 0.600 4.563 3.960 0.004 0.000 0.323 145 G C -0.908 174.154 174.900 0.270 0.000 1.152 145 G CA -0.308 45.064 45.100 0.453 0.000 0.906 145 G HN 0.366 nan 8.290 nan 0.000 0.460 146 V N 3.412 123.468 119.914 0.237 0.000 2.531 146 V HA 0.353 4.475 4.120 0.004 0.000 0.301 146 V C 0.110 176.292 176.094 0.147 0.000 1.034 146 V CA -0.704 61.689 62.300 0.156 0.000 0.865 146 V CB 1.542 33.440 31.823 0.124 0.000 0.995 146 V HN 0.653 nan 8.190 nan 0.000 0.424 147 L N 5.377 126.642 121.223 0.071 0.000 2.367 147 L HA 0.463 4.806 4.340 0.004 0.000 0.275 147 L C -0.005 176.870 176.870 0.009 0.000 1.129 147 L CA 0.233 55.072 54.840 -0.003 0.000 0.839 147 L CB 0.532 42.405 42.059 -0.309 0.000 1.133 147 L HN 0.523 nan 8.230 nan 0.000 0.453 148 M N 4.266 123.952 119.600 0.145 0.000 2.114 148 M HA 0.341 4.823 4.480 0.004 0.000 0.332 148 M C -0.475 175.975 176.300 0.250 0.000 1.014 148 M CA -0.332 55.085 55.300 0.194 0.000 0.956 148 M CB 1.625 34.390 32.600 0.276 0.000 1.551 148 M HN 0.357 nan 8.290 nan 0.000 0.427 149 K N 3.156 123.686 120.400 0.216 0.000 2.263 149 K HA 0.469 4.792 4.320 0.004 0.000 0.272 149 K C -0.851 175.860 176.600 0.185 0.000 1.033 149 K CA -0.545 55.918 56.287 0.293 0.000 0.884 149 K CB 1.433 34.098 32.500 0.275 0.000 1.107 149 K HN 0.579 nan 8.250 nan 0.000 0.460 150 V N 4.487 124.504 119.914 0.170 0.000 2.740 150 V HA 0.565 4.687 4.120 0.004 0.000 0.303 150 V C 0.483 176.626 176.094 0.081 0.000 1.054 150 V CA 1.600 63.962 62.300 0.104 0.000 1.106 150 V CB 0.488 32.363 31.823 0.088 0.000 0.957 150 V HN 1.075 nan 8.190 nan 0.000 0.486 151 G N 4.849 113.682 108.800 0.055 0.000 2.593 151 G HA2 0.133 4.095 3.960 0.004 0.000 0.103 151 G HA3 0.133 4.095 3.960 0.004 0.000 0.103 151 G C -0.633 174.283 174.900 0.026 0.000 1.103 151 G CA -0.465 44.661 45.100 0.043 0.000 1.109 151 G HN 0.659 nan 8.290 nan 0.000 0.516 152 E N 0.812 121.028 120.200 0.026 0.000 2.383 152 E HA 0.493 4.846 4.350 0.004 0.000 0.264 152 E C 0.692 177.299 176.600 0.011 0.000 1.050 152 E CA 0.211 56.621 56.400 0.016 0.000 0.896 152 E CB 1.244 30.955 29.700 0.018 0.000 0.982 152 E HN 0.782 nan 8.360 nan 0.000 0.424 153 A N 3.634 126.452 122.820 -0.002 0.000 2.591 153 A HA -0.128 4.195 4.320 0.004 0.000 0.244 153 A C 0.187 177.774 177.584 0.006 0.000 1.031 153 A CA 0.181 52.211 52.037 -0.012 0.000 0.767 153 A CB -0.168 18.822 19.000 -0.017 0.000 0.942 153 A HN 0.519 nan 8.150 nan 0.000 0.514 154 N N 3.865 122.570 118.700 0.008 0.000 2.414 154 N HA 0.297 5.040 4.740 0.004 0.000 0.256 154 N C -1.699 173.838 175.510 0.044 0.000 1.029 154 N CA -2.300 50.772 53.050 0.037 0.000 0.948 154 N CB 1.355 39.877 38.487 0.059 0.000 1.102 154 N HN 0.284 nan 8.380 nan 0.000 0.496 155 P HA -0.042 nan 4.420 nan 0.000 0.225 155 P C 0.696 178.054 177.300 0.097 0.000 1.156 155 P CA 0.698 63.833 63.100 0.058 0.000 0.787 155 P CB 0.489 32.217 31.700 0.048 0.000 0.802 156 K N 0.265 120.739 120.400 0.124 0.000 2.211 156 K HA -0.045 4.278 4.320 0.004 0.000 0.204 156 K C 1.965 178.716 176.600 0.252 0.000 1.047 156 K CA 0.791 57.194 56.287 0.193 0.000 0.935 156 K CB -0.971 31.639 32.500 0.184 0.000 0.728 156 K HN 0.329 nan 8.250 nan 0.000 0.452 157 L N 1.020 122.358 121.223 0.192 0.000 2.622 157 L HA -0.093 4.249 4.340 0.004 0.000 0.233 157 L C 2.424 179.376 176.870 0.137 0.000 1.156 157 L CA 0.255 55.209 54.840 0.189 0.000 0.866 157 L CB -0.283 41.833 42.059 0.096 0.000 0.980 157 L HN 0.116 nan 8.230 nan 0.000 0.448 158 Q N 1.217 121.086 119.800 0.115 0.000 2.030 158 Q HA -0.249 4.094 4.340 0.004 0.000 0.204 158 Q C 2.183 178.223 176.000 0.066 0.000 0.986 158 Q CA 1.851 57.694 55.803 0.067 0.000 0.843 158 Q CB -0.060 28.714 28.738 0.061 0.000 0.904 158 Q HN 0.281 nan 8.270 nan 0.000 0.420 159 K N -0.825 119.624 120.400 0.081 0.000 2.026 159 K HA -0.118 4.205 4.320 0.004 0.000 0.208 159 K C 1.915 178.596 176.600 0.135 0.000 1.048 159 K CA 1.507 57.808 56.287 0.024 0.000 0.929 159 K CB -0.117 32.327 32.500 -0.092 0.000 0.713 159 K HN 0.164 nan 8.250 nan 0.000 0.439 160 V N 1.971 122.015 119.914 0.217 0.000 2.252 160 V HA -0.290 3.832 4.120 0.004 0.000 0.249 160 V C 2.385 178.565 176.094 0.143 0.000 1.056 160 V CA 1.825 64.303 62.300 0.296 0.000 1.022 160 V CB -0.451 31.617 31.823 0.410 0.000 0.641 160 V HN 0.314 nan 8.190 nan 0.000 0.445 161 L N -0.229 121.040 121.223 0.078 0.000 2.093 161 L HA -0.130 4.213 4.340 0.004 0.000 0.208 161 L C 2.255 179.097 176.870 -0.046 0.000 1.085 161 L CA 1.304 56.128 54.840 -0.027 0.000 0.755 161 L CB -0.752 41.257 42.059 -0.084 0.000 0.904 161 L HN 0.319 nan 8.230 nan 0.000 0.435 162 D N 0.398 120.790 120.400 -0.012 0.000 2.310 162 D HA -0.112 4.531 4.640 0.004 0.000 0.212 162 D C 2.052 178.343 176.300 -0.015 0.000 0.965 162 D CA 1.242 55.230 54.000 -0.021 0.000 0.879 162 D CB 0.135 40.927 40.800 -0.012 0.000 0.921 162 D HN 0.334 nan 8.370 nan 0.000 0.510 163 A N 0.088 122.919 122.820 0.018 0.000 2.132 163 A HA 0.074 4.397 4.320 0.004 0.000 0.213 163 A C 2.199 179.750 177.584 -0.056 0.000 1.154 163 A CA 0.039 52.096 52.037 0.032 0.000 0.753 163 A CB -0.313 18.805 19.000 0.196 0.000 0.826 163 A HN 0.160 nan 8.150 nan 0.000 0.469 164 L N -0.136 121.010 121.223 -0.129 0.000 2.141 164 L HA -0.234 4.109 4.340 0.004 0.000 0.209 164 L C 2.782 179.572 176.870 -0.134 0.000 1.094 164 L CA 1.484 56.196 54.840 -0.213 0.000 0.763 164 L CB -0.519 41.373 42.059 -0.278 0.000 0.908 164 L HN 0.591 nan 8.230 nan 0.000 0.437 165 Q N 0.551 120.295 119.800 -0.092 0.000 2.291 165 Q HA -0.133 4.209 4.340 0.004 0.000 0.206 165 Q C 1.825 177.793 176.000 -0.053 0.000 0.976 165 Q CA 1.699 57.461 55.803 -0.067 0.000 0.875 165 Q CB -0.748 27.958 28.738 -0.054 0.000 0.927 165 Q HN 0.352 nan 8.270 nan 0.000 0.450 166 A N 1.012 123.803 122.820 -0.048 0.000 2.218 166 A HA 0.291 4.614 4.320 0.004 0.000 0.209 166 A C 1.218 178.779 177.584 -0.038 0.000 1.168 166 A CA 0.484 52.501 52.037 -0.034 0.000 0.804 166 A CB -0.299 18.689 19.000 -0.019 0.000 0.834 166 A HN 0.597 nan 8.150 nan 0.000 0.482 167 I N -4.734 115.800 120.570 -0.059 0.000 2.944 167 I HA 0.489 4.662 4.170 0.004 0.000 0.334 167 I C 0.613 176.695 176.117 -0.058 0.000 1.420 167 I CA -0.482 60.786 61.300 -0.054 0.000 0.856 167 I CB 0.789 38.755 38.000 -0.058 0.000 2.091 167 I HN -0.153 nan 8.210 nan 0.000 0.571 168 K N 1.662 122.033 120.400 -0.048 0.000 2.155 168 K HA 0.086 4.409 4.320 0.004 0.000 0.203 168 K C 0.804 177.390 176.600 -0.025 0.000 1.052 168 K CA 1.659 57.920 56.287 -0.043 0.000 0.948 168 K CB 0.072 32.550 32.500 -0.037 0.000 0.728 168 K HN 0.747 nan 8.250 nan 0.000 0.448 169 T N -2.141 112.400 114.554 -0.022 0.000 2.932 169 T HA 0.310 4.663 4.350 0.004 0.000 0.289 169 T C -0.617 174.072 174.700 -0.019 0.000 1.039 169 T CA -1.098 60.993 62.100 -0.015 0.000 1.024 169 T CB 1.527 70.386 68.868 -0.015 0.000 1.090 169 T HN 0.008 nan 8.240 nan 0.000 0.496 170 K N 0.493 120.881 120.400 -0.021 0.000 2.440 170 K HA 0.259 4.581 4.320 0.004 0.000 0.275 170 K C 1.434 178.016 176.600 -0.031 0.000 1.082 170 K CA 1.465 57.733 56.287 -0.032 0.000 1.135 170 K CB -0.838 31.640 32.500 -0.038 0.000 0.864 170 K HN 1.105 nan 8.250 nan 0.000 0.479 171 G N 3.395 112.176 108.800 -0.033 0.000 2.258 171 G HA2 -0.263 3.700 3.960 0.004 0.000 0.233 171 G HA3 -0.263 3.700 3.960 0.004 0.000 0.233 171 G C -0.133 174.756 174.900 -0.019 0.000 1.006 171 G CA -0.037 45.047 45.100 -0.026 0.000 0.620 171 G HN 0.601 nan 8.290 nan 0.000 0.511 172 K N 1.364 121.753 120.400 -0.019 0.000 2.414 172 K HA 0.439 4.762 4.320 0.004 0.000 0.272 172 K C 0.778 177.369 176.600 -0.014 0.000 0.993 172 K CA 0.487 56.764 56.287 -0.017 0.000 0.964 172 K CB 0.334 32.822 32.500 -0.020 0.000 0.925 172 K HN 0.721 nan 8.250 nan 0.000 0.487 173 R N -0.275 120.219 120.500 -0.009 0.000 2.710 173 R HA 0.793 5.135 4.340 0.004 0.000 0.270 173 R C -1.695 174.606 176.300 0.003 0.000 1.021 173 R CA -1.180 54.917 56.100 -0.005 0.000 0.889 173 R CB 1.702 32.000 30.300 -0.003 0.000 1.243 173 R HN 0.564 nan 8.270 nan 0.000 0.464 174 A N 1.133 123.962 122.820 0.015 0.000 2.612 174 A HA 0.695 5.018 4.320 0.004 0.000 0.293 174 A C -2.954 174.661 177.584 0.051 0.000 1.075 174 A CA -1.669 50.384 52.037 0.026 0.000 0.680 174 A CB 1.869 20.885 19.000 0.026 0.000 1.279 174 A HN 0.523 nan 8.150 nan 0.000 0.411 175 P HA 0.399 nan 4.420 nan 0.000 0.267 175 P C -1.001 176.360 177.300 0.101 0.000 1.200 175 P CA 0.466 63.596 63.100 0.050 0.000 0.772 175 P CB 0.107 31.817 31.700 0.017 0.000 0.855 176 F N 2.279 122.186 119.950 -0.072 0.000 3.164 176 F HA 0.339 4.869 4.527 0.004 0.000 0.375 176 F C -0.809 174.940 175.800 -0.084 0.000 1.257 176 F CA -0.037 57.910 58.000 -0.088 0.000 1.171 176 F CB 0.706 39.629 39.000 -0.128 0.000 1.588 176 F HN 0.289 nan 8.300 nan 0.000 0.604 177 T N 1.021 115.437 114.554 -0.229 0.000 2.916 177 T HA 0.369 4.722 4.350 0.004 0.000 0.292 177 T C 0.031 174.702 174.700 -0.048 0.000 1.064 177 T CA -0.882 61.175 62.100 -0.071 0.000 1.011 177 T CB 1.736 70.584 68.868 -0.033 0.000 1.152 177 T HN 0.739 nan 8.240 nan 0.000 0.510 178 N N 0.214 118.950 118.700 0.061 0.000 2.681 178 N HA -0.186 4.557 4.740 0.004 0.000 0.259 178 N C -1.481 174.157 175.510 0.214 0.000 1.066 178 N CA -0.022 53.091 53.050 0.106 0.000 0.717 178 N CB -0.870 37.646 38.487 0.048 0.000 0.885 178 N HN 0.643 nan 8.380 nan 0.000 0.547 179 F N 1.621 121.649 119.950 0.129 0.000 2.588 179 F HA 0.338 4.867 4.527 0.004 0.000 0.318 179 F C -1.263 174.766 175.800 0.382 0.000 1.155 179 F CA -0.990 57.151 58.000 0.234 0.000 0.967 179 F CB 1.418 40.613 39.000 0.325 0.000 1.236 179 F HN 0.049 nan 8.300 nan 0.000 0.455 180 D N 7.955 128.121 120.400 -0.390 0.000 2.427 180 D HA 0.407 5.050 4.640 0.004 0.000 0.226 180 D C -2.113 173.850 176.300 -0.562 0.000 1.076 180 D CA -2.512 51.356 54.000 -0.219 0.000 0.849 180 D CB 2.210 42.956 40.800 -0.091 0.000 1.052 180 D HN 0.228 nan 8.370 nan 0.000 0.515 181 P HA -0.054 nan 4.420 nan 0.000 0.241 181 P C 1.114 178.396 177.300 -0.030 0.000 1.191 181 P CA 0.360 63.341 63.100 -0.198 0.000 0.771 181 P CB 0.039 31.637 31.700 -0.170 0.000 0.929 182 S N -0.355 115.452 115.700 0.177 0.000 2.469 182 S HA -0.141 4.331 4.470 0.004 0.000 0.238 182 S C 1.766 176.343 174.600 -0.039 0.000 0.998 182 S CA 1.721 59.952 58.200 0.052 0.000 0.957 182 S CB -1.979 61.160 63.200 -0.103 0.000 0.764 182 S HN 0.336 nan 8.310 nan 0.000 0.514 183 T N 0.467 114.966 114.554 -0.092 0.000 3.007 183 T HA 0.165 4.517 4.350 0.004 0.000 0.270 183 T C 1.579 176.286 174.700 0.012 0.000 1.107 183 T CA 0.673 62.739 62.100 -0.055 0.000 1.118 183 T CB -0.660 68.156 68.868 -0.086 0.000 0.889 183 T HN 0.452 nan 8.240 nan 0.000 0.506 184 L N 0.116 121.350 121.223 0.018 0.000 2.418 184 L HA 0.228 4.570 4.340 0.004 0.000 0.218 184 L C 0.850 177.752 176.870 0.054 0.000 1.125 184 L CA -0.063 54.820 54.840 0.071 0.000 0.835 184 L CB -0.399 41.687 42.059 0.045 0.000 0.953 184 L HN 0.246 nan 8.230 nan 0.000 0.454 185 L N 0.871 122.109 121.223 0.024 0.000 2.464 185 L HA 0.228 4.570 4.340 0.004 0.000 0.264 185 L C -1.743 175.138 176.870 0.018 0.000 1.199 185 L CA -1.228 53.626 54.840 0.023 0.000 0.818 185 L CB -0.521 41.541 42.059 0.005 0.000 1.102 185 L HN -0.109 nan 8.230 nan 0.000 0.473 186 P HA 0.086 nan 4.420 nan 0.000 0.274 186 P C 0.503 177.793 177.300 -0.017 0.000 1.237 186 P CA -0.322 62.778 63.100 -0.001 0.000 0.793 186 P CB 0.650 32.342 31.700 -0.014 0.000 0.977 187 S N -0.242 115.445 115.700 -0.022 0.000 2.414 187 S HA -0.038 4.435 4.470 0.004 0.000 0.227 187 S C 1.109 175.683 174.600 -0.042 0.000 1.022 187 S CA 0.424 58.607 58.200 -0.029 0.000 0.958 187 S CB -0.561 62.625 63.200 -0.023 0.000 0.797 187 S HN 0.534 nan 8.310 nan 0.000 0.493 188 S N 0.048 115.713 115.700 -0.059 0.000 2.565 188 S HA 0.600 5.073 4.470 0.004 0.000 0.274 188 S C 0.102 174.658 174.600 -0.073 0.000 1.309 188 S CA -0.115 58.036 58.200 -0.083 0.000 1.043 188 S CB 1.123 64.245 63.200 -0.130 0.000 0.939 188 S HN 1.067 nan 8.310 nan 0.000 0.504 189 L N 2.719 123.910 121.223 -0.053 0.000 3.110 189 L HA 0.485 4.828 4.340 0.004 0.000 0.266 189 L C 0.235 177.139 176.870 0.057 0.000 1.257 189 L CA -0.620 54.219 54.840 -0.002 0.000 1.038 189 L CB -1.108 nan 42.059 nan 0.000 1.395 189 L HN 0.726 nan 8.230 nan 0.000 0.566 190 D N 1.526 121.867 120.400 -0.098 0.000 2.506 190 D HA 0.402 5.044 4.640 0.004 0.000 0.234 190 D C -0.189 176.034 176.300 -0.128 0.000 1.143 190 D CA 1.064 54.938 54.000 -0.209 0.000 0.871 190 D CB 0.577 40.975 40.800 -0.671 0.000 1.190 190 D HN 0.645 nan 8.370 nan 0.000 0.459 191 F N -1.297 118.574 119.950 -0.131 0.000 2.685 191 F HA 0.652 5.182 4.527 0.005 0.000 0.315 191 F C -1.348 174.410 175.800 -0.071 0.000 1.126 191 F CA -1.422 56.514 58.000 -0.107 0.000 0.950 191 F CB 1.180 40.177 39.000 -0.005 0.000 1.360 191 F HN 0.127 nan 8.300 nan 0.000 0.469 192 W N 1.169 122.701 121.300 0.387 0.000 2.627 192 W HA 0.606 5.268 4.660 0.004 0.000 0.339 192 W C -1.044 175.726 176.519 0.419 0.000 1.058 192 W CA -0.708 56.781 57.345 0.241 0.000 1.223 192 W CB 2.409 31.973 29.460 0.174 0.000 1.389 192 W HN 0.629 nan 8.180 nan 0.000 0.541 193 T N 1.401 116.285 114.554 0.550 0.000 2.908 193 T HA 0.695 5.047 4.350 0.004 0.000 0.290 193 T C -1.166 173.785 174.700 0.419 0.000 1.034 193 T CA -0.568 61.787 62.100 0.425 0.000 1.010 193 T CB 2.233 71.250 68.868 0.249 0.000 1.068 193 T HN 0.318 nan 8.240 nan 0.000 0.481 194 Y N -0.808 119.619 120.300 0.212 0.000 2.609 194 Y HA 0.697 5.250 4.550 0.005 0.000 0.336 194 Y C -3.343 172.685 175.900 0.213 0.000 1.129 194 Y CA -3.112 55.090 58.100 0.170 0.000 1.040 194 Y CB 0.565 39.105 38.460 0.134 0.000 1.310 194 Y HN 0.392 nan 8.280 nan 0.000 0.460 195 P HA 0.467 nan 4.420 nan 0.000 0.282 195 P C -0.361 177.007 177.300 0.114 0.000 1.274 195 P CA 0.542 63.680 63.100 0.063 0.000 0.770 195 P CB 1.587 33.358 31.700 0.120 0.000 0.867 196 G N 1.949 110.806 108.800 0.095 0.000 2.933 196 G HA2 0.618 4.581 3.960 0.004 0.000 0.203 196 G HA3 0.618 4.581 3.960 0.004 0.000 0.203 196 G C -1.056 174.013 174.900 0.282 0.000 1.170 196 G CA -0.309 44.960 45.100 0.281 0.000 0.880 196 G HN 0.637 nan 8.290 nan 0.000 0.573 197 S N -1.229 114.732 115.700 0.435 0.000 2.661 197 S HA 0.725 5.198 4.470 0.004 0.000 0.285 197 S C -0.483 174.317 174.600 0.334 0.000 1.138 197 S CA -0.750 57.619 58.200 0.282 0.000 0.855 197 S CB 1.228 64.549 63.200 0.202 0.000 1.136 197 S HN 0.660 nan 8.310 nan 0.000 0.484 198 L N 1.556 122.866 121.223 0.146 0.000 2.483 198 L HA 0.232 4.574 4.340 0.004 0.000 0.276 198 L C 1.756 178.675 176.870 0.082 0.000 1.213 198 L CA 0.087 54.969 54.840 0.069 0.000 0.843 198 L CB 0.335 42.312 42.059 -0.135 0.000 1.107 198 L HN 1.081 nan 8.230 nan 0.000 0.487 199 T N -3.106 111.516 114.554 0.112 0.000 3.086 199 T HA 0.143 4.495 4.350 0.004 0.000 0.250 199 T C 0.081 174.886 174.700 0.175 0.000 1.074 199 T CA -0.063 62.134 62.100 0.162 0.000 0.988 199 T CB -0.406 68.578 68.868 0.193 0.000 0.988 199 T HN 0.802 nan 8.240 nan 0.000 0.530 200 H N -2.240 116.712 119.070 -0.196 0.000 2.960 200 H HA 0.748 5.307 4.556 0.004 0.000 0.338 200 H C -3.439 171.131 175.328 -1.264 0.000 1.261 200 H CA -2.829 52.676 56.048 -0.906 0.000 1.136 200 H CB -0.040 29.144 29.762 -0.964 0.000 1.875 200 H HN -0.223 nan 8.280 nan 0.000 0.550 201 P HA -0.062 nan 4.420 nan 0.000 0.271 201 P C -1.525 175.104 177.300 -1.117 0.000 1.228 201 P CA -0.317 61.682 63.100 -1.835 0.000 0.797 201 P CB 0.060 30.076 31.700 -2.808 0.000 0.914 202 P HA -0.208 nan 4.420 nan 0.000 0.220 202 P C 0.457 177.297 177.300 -0.766 0.000 1.146 202 P CA 1.525 64.072 63.100 -0.921 0.000 0.816 202 P CB -0.452 30.640 31.700 -1.013 0.000 0.764 203 L N -6.115 114.742 121.223 -0.611 0.000 4.291 203 L HA -0.227 4.116 4.340 0.004 0.000 0.413 203 L C -0.110 176.701 176.870 -0.100 0.000 1.162 203 L CA -0.176 54.481 54.840 -0.304 0.000 0.961 203 L CB -2.544 39.382 42.059 -0.223 0.000 2.095 203 L HN 0.010 nan 8.230 nan 0.000 0.838 204 Y N 0.961 121.218 120.300 -0.072 0.000 2.702 204 Y HA 0.005 4.557 4.550 0.004 0.000 0.336 204 Y C 1.589 177.489 175.900 0.000 0.000 1.235 204 Y CA -0.097 57.984 58.100 -0.032 0.000 1.492 204 Y CB 0.181 38.610 38.460 -0.051 0.000 1.308 204 Y HN 0.112 nan 8.280 nan 0.000 0.589 205 E N 1.179 121.496 120.200 0.196 0.000 2.261 205 E HA 0.068 4.421 4.350 0.004 0.000 0.308 205 E C 0.238 176.895 176.600 0.096 0.000 1.400 205 E CA 0.104 56.586 56.400 0.135 0.000 1.542 205 E CB -0.150 29.621 29.700 0.118 0.000 1.369 205 E HN 0.606 nan 8.360 nan 0.000 0.493 206 S N -1.293 114.458 115.700 0.085 0.000 2.603 206 S HA 0.147 4.620 4.470 0.004 0.000 0.232 206 S C 0.415 175.023 174.600 0.014 0.000 1.016 206 S CA -0.472 57.751 58.200 0.037 0.000 0.976 206 S CB 0.604 63.816 63.200 0.020 0.000 0.921 206 S HN 0.016 nan 8.310 nan 0.000 0.516 207 V N 2.754 122.653 119.914 -0.026 0.000 2.398 207 V HA 0.427 4.550 4.120 0.004 0.000 0.286 207 V C -0.138 175.833 176.094 -0.204 0.000 1.026 207 V CA -0.424 61.755 62.300 -0.202 0.000 0.868 207 V CB 1.425 32.972 31.823 -0.459 0.000 0.982 207 V HN 0.333 nan 8.190 nan 0.000 0.443 208 T N 4.930 119.375 114.554 -0.181 0.000 2.723 208 T HA 0.260 4.612 4.350 0.004 0.000 0.297 208 T C -0.436 174.111 174.700 -0.255 0.000 0.925 208 T CA 0.001 62.029 62.100 -0.119 0.000 1.030 208 T CB 0.007 68.952 68.868 0.128 0.000 0.905 208 T HN 0.557 nan 8.240 nan 0.000 0.502 209 W N 3.460 124.594 121.300 -0.276 0.000 2.316 209 W HA 0.505 5.168 4.660 0.005 0.000 0.321 209 W C -0.078 176.373 176.519 -0.114 0.000 1.203 209 W CA -0.936 56.262 57.345 -0.246 0.000 1.214 209 W CB 0.691 29.885 29.460 -0.443 0.000 1.169 209 W HN 0.321 nan 8.180 nan 0.000 0.561 210 I N 6.117 126.802 120.570 0.191 0.000 2.420 210 I HA 0.184 4.357 4.170 0.004 0.000 0.282 210 I C -0.721 175.542 176.117 0.242 0.000 1.019 210 I CA -1.109 60.261 61.300 0.117 0.000 1.130 210 I CB 0.536 38.459 38.000 -0.128 0.000 1.262 210 I HN 0.156 nan 8.210 nan 0.000 0.454 211 I N 5.421 126.201 120.570 0.350 0.000 2.297 211 I HA 0.229 4.402 4.170 0.004 0.000 0.291 211 I C 0.554 176.883 176.117 0.353 0.000 1.033 211 I CA -0.547 60.958 61.300 0.342 0.000 1.253 211 I CB 0.824 39.063 38.000 0.399 0.000 1.396 211 I HN 0.434 nan 8.210 nan 0.000 0.476 212 C N 6.253 125.682 119.300 0.214 0.000 2.662 212 C HA 0.042 4.505 4.460 0.004 0.000 0.420 212 C C 2.220 177.224 174.990 0.023 0.000 1.314 212 C CA -0.578 58.494 59.018 0.090 0.000 1.963 212 C CB 0.291 28.058 27.740 0.044 0.000 2.686 212 C HN 0.843 nan 8.230 nan 0.000 0.609 213 K N 1.831 122.068 120.400 -0.272 0.000 2.097 213 K HA -0.074 4.249 4.320 0.004 0.000 0.205 213 K C 0.656 177.141 176.600 -0.191 0.000 1.050 213 K CA 1.371 57.374 56.287 -0.473 0.000 0.938 213 K CB 0.089 31.986 32.500 -1.004 0.000 0.718 213 K HN 0.828 nan 8.250 nan 0.000 0.442 214 E N 1.767 121.866 120.200 -0.170 0.000 2.227 214 E HA 0.054 4.407 4.350 0.004 0.000 0.282 214 E C -0.656 175.904 176.600 -0.068 0.000 1.015 214 E CA -0.500 55.835 56.400 -0.109 0.000 0.823 214 E CB 1.069 30.702 29.700 -0.112 0.000 1.081 214 E HN 0.348 nan 8.360 nan 0.000 0.396 215 S N 3.918 119.572 115.700 -0.077 0.000 2.655 215 S HA 0.524 4.996 4.470 0.004 0.000 0.265 215 S C 0.302 174.896 174.600 -0.010 0.000 1.240 215 S CA -0.784 57.366 58.200 -0.084 0.000 0.986 215 S CB 0.566 63.663 63.200 -0.173 0.000 0.985 215 S HN 0.513 nan 8.310 nan 0.000 0.562 216 I N -2.272 118.317 120.570 0.030 0.000 3.002 216 I HA 0.718 4.891 4.170 0.004 0.000 0.310 216 I C 0.026 176.193 176.117 0.084 0.000 1.087 216 I CA -0.975 60.362 61.300 0.062 0.000 1.017 216 I CB 1.884 39.938 38.000 0.091 0.000 1.226 216 I HN 0.572 nan 8.210 nan 0.000 0.443 217 S N 1.384 117.131 115.700 0.080 0.000 2.681 217 S HA 0.782 5.254 4.470 0.004 0.000 0.270 217 S C -0.738 173.913 174.600 0.084 0.000 1.209 217 S CA -0.460 57.789 58.200 0.081 0.000 0.988 217 S CB 1.501 64.736 63.200 0.059 0.000 1.006 217 S HN 0.649 nan 8.310 nan 0.000 0.558 218 V N 1.795 121.748 119.914 0.065 0.000 3.036 218 V HA 0.533 4.656 4.120 0.004 0.000 0.288 218 V C -0.394 175.700 176.094 -0.001 0.000 1.407 218 V CA -0.333 61.981 62.300 0.024 0.000 0.983 218 V CB 1.974 33.822 31.823 0.042 0.000 1.128 218 V HN 1.084 nan 8.190 nan 0.000 0.439 219 S N 3.641 119.312 115.700 -0.049 0.000 2.707 219 S HA 0.407 4.880 4.470 0.004 0.000 0.276 219 S C 1.189 175.749 174.600 -0.066 0.000 1.179 219 S CA 0.451 58.625 58.200 -0.044 0.000 0.992 219 S CB 1.609 64.779 63.200 -0.050 0.000 1.030 219 S HN 1.004 nan 8.310 nan 0.000 0.554 220 S N -0.060 115.612 115.700 -0.047 0.000 2.428 220 S HA -0.032 4.441 4.470 0.004 0.000 0.230 220 S C 1.552 176.100 174.600 -0.087 0.000 1.014 220 S CA 1.184 59.356 58.200 -0.046 0.000 0.957 220 S CB -0.683 62.502 63.200 -0.024 0.000 0.784 220 S HN 0.766 nan 8.310 nan 0.000 0.499 221 E N 1.028 121.168 120.200 -0.100 0.000 2.112 221 E HA -0.028 4.324 4.350 0.004 0.000 0.190 221 E C 2.269 178.747 176.600 -0.204 0.000 0.979 221 E CA 0.841 57.167 56.400 -0.124 0.000 0.814 221 E CB -0.128 29.515 29.700 -0.096 0.000 0.762 221 E HN 0.545 nan 8.360 nan 0.000 0.460 222 Q N 0.088 119.745 119.800 -0.237 0.000 2.084 222 Q HA -0.104 4.239 4.340 0.004 0.000 0.202 222 Q C 2.171 177.786 176.000 -0.642 0.000 0.978 222 Q CA 1.021 56.582 55.803 -0.404 0.000 0.844 222 Q CB -0.154 28.375 28.738 -0.350 0.000 0.898 222 Q HN 0.283 nan 8.270 nan 0.000 0.426 223 L N 0.266 121.209 121.223 -0.467 0.000 2.083 223 L HA -0.187 4.155 4.340 0.004 0.000 0.209 223 L C 2.513 179.156 176.870 -0.378 0.000 1.083 223 L CA 0.880 55.454 54.840 -0.443 0.000 0.752 223 L CB -0.630 41.349 42.059 -0.134 0.000 0.899 223 L HN 0.213 nan 8.230 nan 0.000 0.433 224 A N -0.361 122.302 122.820 -0.261 0.000 1.940 224 A HA -0.268 4.055 4.320 0.004 0.000 0.219 224 A C 2.263 179.709 177.584 -0.230 0.000 1.176 224 A CA 1.706 53.630 52.037 -0.187 0.000 0.631 224 A CB -0.429 18.494 19.000 -0.128 0.000 0.814 224 A HN 0.511 nan 8.150 nan 0.000 0.446 225 Q N -1.416 118.192 119.800 -0.320 0.000 2.079 225 Q HA -0.134 4.208 4.340 0.004 0.000 0.200 225 Q C 1.864 177.716 176.000 -0.247 0.000 0.974 225 Q CA 1.361 56.997 55.803 -0.277 0.000 0.840 225 Q CB -0.335 28.219 28.738 -0.307 0.000 0.898 225 Q HN 0.681 nan 8.270 nan 0.000 0.430 226 F N 1.052 120.701 119.950 -0.500 0.000 2.120 226 F HA -0.187 4.343 4.527 0.004 0.000 0.300 226 F C 2.165 177.536 175.800 -0.715 0.000 1.095 226 F CA 1.246 58.735 58.000 -0.851 0.000 1.249 226 F CB -0.647 37.373 39.000 -1.634 0.000 0.995 226 F HN 0.041 nan 8.300 nan 0.000 0.480 227 R N -0.864 119.453 120.500 -0.306 0.000 2.236 227 R HA -0.001 4.342 4.340 0.004 0.000 0.208 227 R C 2.209 178.523 176.300 0.024 0.000 1.036 227 R CA 0.848 56.932 56.100 -0.027 0.000 1.001 227 R CB -0.462 29.855 30.300 0.029 0.000 0.896 227 R HN 0.105 nan 8.270 nan 0.000 0.464 228 S N 0.791 116.467 115.700 -0.040 0.000 2.489 228 S HA 0.092 4.565 4.470 0.004 0.000 0.228 228 S C 0.849 175.446 174.600 -0.006 0.000 0.995 228 S CA 0.160 58.345 58.200 -0.025 0.000 0.934 228 S CB 0.038 63.199 63.200 -0.065 0.000 0.771 228 S HN 0.155 nan 8.310 nan 0.000 0.522 229 L N 1.838 123.064 121.223 0.005 0.000 2.499 229 L HA 0.111 4.454 4.340 0.004 0.000 0.281 229 L C -0.345 176.563 176.870 0.064 0.000 1.234 229 L CA 0.201 55.058 54.840 0.029 0.000 0.839 229 L CB 0.278 42.383 42.059 0.078 0.000 1.104 229 L HN 0.177 nan 8.230 nan 0.000 0.500 230 L N 1.766 123.012 121.223 0.038 0.000 2.322 230 L HA 0.234 4.577 4.340 0.004 0.000 0.281 230 L C 0.990 177.879 176.870 0.032 0.000 1.014 230 L CA -0.271 54.590 54.840 0.034 0.000 0.815 230 L CB 1.828 43.894 42.059 0.013 0.000 1.247 230 L HN 0.742 nan 8.230 nan 0.000 0.421 231 S N 0.572 116.293 115.700 0.034 0.000 2.496 231 S HA -0.008 4.464 4.470 0.004 0.000 0.224 231 S C 0.663 175.258 174.600 -0.009 0.000 0.996 231 S CA -0.320 57.888 58.200 0.013 0.000 0.927 231 S CB -0.374 62.836 63.200 0.017 0.000 0.774 231 S HN 0.778 nan 8.310 nan 0.000 0.524 232 N N 1.987 120.684 118.700 -0.004 0.000 2.434 232 N HA 0.324 5.067 4.740 0.004 0.000 0.266 232 N C 0.064 175.565 175.510 -0.015 0.000 1.223 232 N CA -0.318 52.725 53.050 -0.012 0.000 0.972 232 N CB 1.214 39.697 38.487 -0.006 0.000 1.207 232 N HN 0.209 nan 8.380 nan 0.000 0.525 233 V N -2.947 116.956 119.914 -0.017 0.000 2.743 233 V HA 0.312 4.434 4.120 0.004 0.000 0.301 233 V C 0.564 176.650 176.094 -0.013 0.000 1.057 233 V CA -1.067 61.223 62.300 -0.017 0.000 1.006 233 V CB 0.652 32.464 31.823 -0.019 0.000 1.024 233 V HN 0.870 nan 8.190 nan 0.000 0.473 234 E N 2.187 122.379 120.200 -0.013 0.000 2.608 234 E HA 0.303 4.656 4.350 0.004 0.000 0.259 234 E C 1.240 177.834 176.600 -0.010 0.000 0.951 234 E CA 1.178 57.572 56.400 -0.011 0.000 0.945 234 E CB -0.043 29.650 29.700 -0.012 0.000 0.916 234 E HN 1.563 nan 8.360 nan 0.000 0.477 235 G N 4.042 112.837 108.800 -0.008 0.000 2.308 235 G HA2 -0.231 3.732 3.960 0.004 0.000 0.221 235 G HA3 -0.231 3.732 3.960 0.004 0.000 0.221 235 G C 0.063 174.960 174.900 -0.006 0.000 1.032 235 G CA 0.115 45.211 45.100 -0.007 0.000 0.623 235 G HN 0.646 nan 8.290 nan 0.000 0.506 236 D N 0.645 121.042 120.400 -0.006 0.000 2.393 236 D HA 0.437 5.079 4.640 0.004 0.000 0.246 236 D C 0.730 177.028 176.300 -0.002 0.000 1.275 236 D CA -0.204 53.793 54.000 -0.005 0.000 0.979 236 D CB 0.198 40.994 40.800 -0.007 0.000 1.101 236 D HN 0.350 nan 8.370 nan 0.000 0.505 237 N N -0.866 117.834 118.700 -0.000 0.000 2.508 237 N HA 0.299 5.041 4.740 0.004 0.000 0.264 237 N C -1.064 174.448 175.510 0.004 0.000 1.216 237 N CA -0.409 52.642 53.050 0.002 0.000 0.943 237 N CB 0.584 39.073 38.487 0.005 0.000 1.113 237 N HN 0.352 nan 8.380 nan 0.000 0.447 238 A N 2.217 125.041 122.820 0.006 0.000 2.488 238 A HA 0.326 4.648 4.320 0.004 0.000 0.249 238 A C -0.581 177.013 177.584 0.015 0.000 1.083 238 A CA -0.202 51.840 52.037 0.009 0.000 0.768 238 A CB 0.071 19.075 19.000 0.008 0.000 1.017 238 A HN 0.483 nan 8.150 nan 0.000 0.496 239 V N 6.387 126.312 119.914 0.019 0.000 2.398 239 V HA 0.290 4.412 4.120 0.004 0.000 0.282 239 V C -2.483 173.636 176.094 0.041 0.000 1.014 239 V CA -1.357 60.960 62.300 0.028 0.000 0.838 239 V CB 1.658 33.494 31.823 0.022 0.000 1.018 239 V HN 0.788 nan 8.190 nan 0.000 0.432 240 P HA 0.257 nan 4.420 nan 0.000 0.271 240 P C -0.043 177.321 177.300 0.107 0.000 1.216 240 P CA -0.238 62.908 63.100 0.077 0.000 0.776 240 P CB 0.559 32.303 31.700 0.072 0.000 0.881 241 M N 2.975 122.670 119.600 0.159 0.000 3.237 241 M HA 0.024 4.507 4.480 0.004 0.000 0.266 241 M C 1.377 177.893 176.300 0.360 0.000 1.456 241 M CA 0.372 55.806 55.300 0.224 0.000 1.593 241 M CB -0.369 32.449 32.600 0.363 0.000 1.129 241 M HN 0.461 nan 8.290 nan 0.000 0.547 242 Q N 1.672 121.608 119.800 0.226 0.000 2.187 242 Q HA -0.070 4.272 4.340 0.004 0.000 0.199 242 Q C -0.384 175.866 176.000 0.417 0.000 0.957 242 Q CA 1.197 57.202 55.803 0.336 0.000 0.857 242 Q CB 0.408 29.306 28.738 0.267 0.000 0.929 242 Q HN 0.814 nan 8.270 nan 0.000 0.453 243 H N -2.808 116.305 119.070 0.071 0.000 3.014 243 H HA 0.405 4.964 4.556 0.005 0.000 0.337 243 H C -1.266 173.718 175.328 -0.573 0.000 1.320 243 H CA -0.668 55.232 56.048 -0.246 0.000 1.128 243 H CB 0.387 30.082 29.762 -0.112 0.000 1.862 243 H HN 0.088 nan 8.280 nan 0.000 0.536 244 N N 0.159 118.367 118.700 -0.819 0.000 2.471 244 N HA 0.051 4.794 4.740 0.004 0.000 0.264 244 N C -1.739 173.295 175.510 -0.794 0.000 1.493 244 N CA -0.426 51.730 53.050 -1.490 0.000 0.932 244 N CB -1.132 36.676 38.487 -1.132 0.000 1.405 244 N HN 0.902 nan 8.380 nan 0.000 0.505 245 N N -0.549 117.924 118.700 -0.379 0.000 2.405 245 N HA 0.372 5.114 4.740 0.004 0.000 0.299 245 N C -0.697 174.811 175.510 -0.003 0.000 1.075 245 N CA -0.939 52.039 53.050 -0.120 0.000 0.884 245 N CB 2.079 40.456 38.487 -0.183 0.000 1.194 245 N HN 0.129 nan 8.380 nan 0.000 0.491 246 R N 1.795 122.330 120.500 0.059 0.000 2.404 246 R HA 0.358 4.701 4.340 0.004 0.000 0.291 246 R C -2.375 173.890 176.300 -0.059 0.000 1.025 246 R CA -1.718 54.397 56.100 0.024 0.000 0.991 246 R CB 0.623 30.988 30.300 0.110 0.000 1.053 246 R HN 0.466 nan 8.270 nan 0.000 0.479 247 P HA -0.095 nan 4.420 nan 0.000 0.266 247 P C -0.581 176.683 177.300 -0.060 0.000 1.180 247 P CA 0.349 63.425 63.100 -0.040 0.000 0.765 247 P CB 0.405 32.066 31.700 -0.064 0.000 0.806 248 T N 0.783 115.304 114.554 -0.056 0.000 2.932 248 T HA 0.161 4.514 4.350 0.004 0.000 0.312 248 T C -0.005 174.648 174.700 -0.078 0.000 1.071 248 T CA -0.547 61.495 62.100 -0.097 0.000 1.128 248 T CB 0.247 69.055 68.868 -0.101 0.000 0.984 248 T HN 0.219 nan 8.240 nan 0.000 0.549 249 Q N 1.613 121.363 119.800 -0.084 0.000 2.348 249 Q HA 0.493 4.836 4.340 0.004 0.000 0.271 249 Q C -2.549 173.418 176.000 -0.055 0.000 1.067 249 Q CA -2.600 53.173 55.803 -0.050 0.000 0.839 249 Q CB 1.518 30.243 28.738 -0.021 0.000 1.354 249 Q HN 0.579 nan 8.270 nan 0.000 0.447 250 P HA 0.010 nan 4.420 nan 0.000 0.267 250 P C 0.597 177.879 177.300 -0.030 0.000 1.205 250 P CA -0.281 62.798 63.100 -0.035 0.000 0.765 250 P CB 0.747 32.436 31.700 -0.018 0.000 0.828 251 L N 3.104 124.297 121.223 -0.049 0.000 2.265 251 L HA -0.121 4.221 4.340 0.004 0.000 0.215 251 L C 1.000 177.872 176.870 0.003 0.000 1.117 251 L CA 1.381 56.198 54.840 -0.039 0.000 0.782 251 L CB -1.040 40.978 42.059 -0.068 0.000 0.914 251 L HN 0.448 nan 8.230 nan 0.000 0.441 252 K N 0.286 120.688 120.400 0.003 0.000 3.278 252 K HA -0.241 4.081 4.320 0.004 0.000 0.270 252 K C 1.109 177.722 176.600 0.022 0.000 0.955 252 K CA 0.766 57.062 56.287 0.016 0.000 0.723 252 K CB -2.449 30.069 32.500 0.030 0.000 1.382 252 K HN 0.605 nan 8.250 nan 0.000 0.461 253 G N -0.302 108.505 108.800 0.011 0.000 2.189 253 G HA2 -0.395 3.568 3.960 0.004 0.000 0.267 253 G HA3 -0.395 3.568 3.960 0.004 0.000 0.267 253 G C 0.290 175.206 174.900 0.026 0.000 0.975 253 G CA 0.821 45.931 45.100 0.015 0.000 0.644 253 G HN 0.484 nan 8.290 nan 0.000 0.537 254 R N 0.395 120.917 120.500 0.037 0.000 2.594 254 R HA 0.438 4.781 4.340 0.004 0.000 0.272 254 R C -0.073 176.252 176.300 0.042 0.000 1.074 254 R CA 0.532 56.671 56.100 0.064 0.000 1.105 254 R CB 0.405 30.772 30.300 0.111 0.000 1.008 254 R HN 0.157 nan 8.270 nan 0.000 0.472 255 T N 2.319 116.910 114.554 0.062 0.000 2.743 255 T HA 0.187 4.540 4.350 0.004 0.000 0.292 255 T C -0.078 174.667 174.700 0.076 0.000 0.972 255 T CA -0.652 61.474 62.100 0.044 0.000 0.967 255 T CB 1.149 70.040 68.868 0.037 0.000 0.926 255 T HN 0.187 nan 8.240 nan 0.000 0.459 256 V N 5.665 125.597 119.914 0.030 0.000 2.479 256 V HA 0.202 4.325 4.120 0.004 0.000 0.281 256 V C 0.815 176.953 176.094 0.073 0.000 1.031 256 V CA -0.236 62.102 62.300 0.064 0.000 1.038 256 V CB -0.280 31.495 31.823 -0.080 0.000 0.981 256 V HN 0.699 nan 8.190 nan 0.000 0.478 257 R N 3.278 123.851 120.500 0.121 0.000 2.428 257 R HA 0.751 5.094 4.340 0.004 0.000 0.294 257 R C -0.090 176.223 176.300 0.022 0.000 1.000 257 R CA -0.365 55.759 56.100 0.040 0.000 0.960 257 R CB 1.595 31.908 30.300 0.022 0.000 1.076 257 R HN 0.806 nan 8.270 nan 0.000 0.475 258 A N 0.800 123.490 122.820 -0.216 0.000 2.312 258 A HA 0.276 4.599 4.320 0.004 0.000 0.328 258 A C 0.780 177.945 177.584 -0.700 0.000 1.158 258 A CA -0.646 51.070 52.037 -0.535 0.000 0.821 258 A CB 1.215 19.610 19.000 -1.007 0.000 1.170 258 A HN 0.833 nan 8.150 nan 0.000 0.490 259 S N 0.392 115.608 115.700 -0.807 0.000 2.593 259 S HA 0.352 4.825 4.470 0.004 0.000 0.217 259 S C 0.177 174.577 174.600 -0.333 0.000 0.966 259 S CA 0.396 58.179 58.200 -0.694 0.000 0.914 259 S CB -0.808 61.658 63.200 -1.223 0.000 0.776 259 S HN 1.160 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.710 119.950 -0.401 0.000 2.286 260 F HA 0.000 4.530 4.527 0.004 0.000 0.279 260 F CA 0.000 57.864 58.000 -0.226 0.000 1.383 260 F CB 0.000 38.836 39.000 -0.274 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574