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 2f7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPDSIDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQRRGI DSEDAYPYVG QDEScMYNPT DATA SEQUENCE GKAXAKCRGY REIPEGNEKA LKRAVAVGPV SVAIDASLTS FQFYSKGVYD DATA SEQUENCE ENcSSNLNHA VLAVGYGNKH WIIKNSWGES WGNKGYILMA RNKNXXXNAc DATA SEQUENCE GIANLASFPK M 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.738 174.700 0.064 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.899 68.868 0.052 0.000 0.612 2 P HA 0.322 nan 4.420 nan 0.000 0.269 2 P C -0.041 177.345 177.300 0.142 0.000 1.215 2 P CA -0.085 63.050 63.100 0.058 0.000 0.780 2 P CB 0.949 32.643 31.700 -0.009 0.000 0.898 3 D N -0.545 119.903 120.400 0.081 0.000 2.355 3 D HA 0.007 4.640 4.640 -0.011 0.000 0.218 3 D C 0.434 176.828 176.300 0.157 0.000 1.004 3 D CA 0.761 54.822 54.000 0.100 0.000 0.880 3 D CB 0.256 41.065 40.800 0.014 0.000 0.911 3 D HN 0.526 nan 8.370 nan 0.000 0.528 4 S N -0.282 115.434 115.700 0.027 0.000 2.542 4 S HA 0.606 5.069 4.470 -0.011 0.000 0.276 4 S C -1.080 173.278 174.600 -0.404 0.000 1.148 4 S CA -0.997 57.080 58.200 -0.205 0.000 0.886 4 S CB 2.141 65.261 63.200 -0.133 0.000 1.109 4 S HN 0.016 nan 8.310 nan 0.000 0.458 5 I N 1.196 121.379 120.570 -0.644 0.000 2.787 5 I HA 0.649 4.813 4.170 -0.011 0.000 0.294 5 I C -2.376 173.474 176.117 -0.446 0.000 1.365 5 I CA -0.106 60.863 61.300 -0.552 0.000 1.029 5 I CB 2.295 39.911 38.000 -0.640 0.000 1.313 5 I HN 0.885 nan 8.210 nan 0.000 0.431 6 D N 5.112 125.295 120.400 -0.362 0.000 2.421 6 D HA 0.263 4.896 4.640 -0.011 0.000 0.254 6 D C -0.099 176.056 176.300 -0.241 0.000 1.238 6 D CA -0.084 53.790 54.000 -0.209 0.000 0.919 6 D CB 0.641 41.356 40.800 -0.141 0.000 1.152 6 D HN 0.465 nan 8.370 nan 0.000 0.552 7 Y N 2.029 122.248 120.300 -0.134 0.000 2.569 7 Y HA -0.055 4.488 4.550 -0.011 0.000 0.293 7 Y C 2.235 178.109 175.900 -0.044 0.000 1.144 7 Y CA 0.837 58.843 58.100 -0.158 0.000 1.321 7 Y CB 0.181 38.553 38.460 -0.147 0.000 0.982 7 Y HN 0.297 nan 8.280 nan 0.000 0.558 8 R N 0.179 120.729 120.500 0.083 0.000 2.092 8 R HA -0.123 4.210 4.340 -0.011 0.000 0.231 8 R C 1.818 178.139 176.300 0.036 0.000 1.119 8 R CA 1.243 57.385 56.100 0.069 0.000 0.970 8 R CB -0.167 30.116 30.300 -0.029 0.000 0.864 8 R HN 0.290 nan 8.270 nan 0.000 0.440 9 K N 0.508 120.890 120.400 -0.029 0.000 2.439 9 K HA -0.055 4.259 4.320 -0.011 0.000 0.197 9 K C 1.242 177.830 176.600 -0.020 0.000 1.041 9 K CA 0.787 57.051 56.287 -0.039 0.000 0.970 9 K CB 0.210 32.661 32.500 -0.082 0.000 0.773 9 K HN 0.150 nan 8.250 nan 0.000 0.479 10 K N -0.326 120.071 120.400 -0.006 0.000 2.374 10 K HA 0.077 4.390 4.320 -0.011 0.000 0.196 10 K C 0.639 177.406 176.600 0.279 0.000 1.023 10 K CA 0.393 56.716 56.287 0.061 0.000 1.103 10 K CB 0.938 33.352 32.500 -0.143 0.000 0.848 10 K HN 0.225 nan 8.250 nan 0.000 0.528 11 G N 1.277 110.223 108.800 0.243 0.000 2.160 11 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.244 11 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.244 11 G C 0.086 175.172 174.900 0.310 0.000 1.022 11 G CA -0.048 45.191 45.100 0.230 0.000 0.741 11 G HN 0.301 nan 8.290 nan 0.000 0.508 12 Y N -0.838 119.534 120.300 0.120 0.000 2.462 12 Y HA 0.424 4.967 4.550 -0.012 0.000 0.261 12 Y C 1.320 177.277 175.900 0.095 0.000 1.146 12 Y CA -0.203 57.967 58.100 0.117 0.000 1.283 12 Y CB 0.860 39.428 38.460 0.180 0.000 1.090 12 Y HN 0.217 nan 8.280 nan 0.000 0.526 13 V N 0.856 120.924 119.914 0.257 0.000 2.495 13 V HA 0.335 4.449 4.120 -0.011 0.000 0.298 13 V C 0.289 176.477 176.094 0.156 0.000 1.031 13 V CA -1.130 61.291 62.300 0.201 0.000 0.871 13 V CB 1.424 33.392 31.823 0.243 0.000 0.988 13 V HN 0.213 nan 8.190 nan 0.000 0.432 14 T N 3.353 117.981 114.554 0.124 0.000 2.816 14 T HA 0.507 4.850 4.350 -0.011 0.000 0.282 14 T C -2.472 172.296 174.700 0.113 0.000 0.993 14 T CA -1.681 60.478 62.100 0.099 0.000 0.994 14 T CB 0.969 69.879 68.868 0.070 0.000 1.025 14 T HN 0.446 nan 8.240 nan 0.000 0.529 15 P HA 0.203 nan 4.420 nan 0.000 0.269 15 P C -0.468 176.876 177.300 0.072 0.000 1.217 15 P CA -0.540 62.619 63.100 0.098 0.000 0.783 15 P CB 0.248 31.995 31.700 0.079 0.000 0.898 16 V N 3.488 123.436 119.914 0.056 0.000 2.655 16 V HA 0.040 4.153 4.120 -0.011 0.000 0.300 16 V C 0.816 176.901 176.094 -0.016 0.000 1.044 16 V CA 0.537 62.822 62.300 -0.026 0.000 1.095 16 V CB -0.043 31.747 31.823 -0.056 0.000 0.952 16 V HN 0.472 nan 8.190 nan 0.000 0.485 17 K N 3.567 123.928 120.400 -0.064 0.000 2.280 17 K HA 0.450 4.763 4.320 -0.011 0.000 0.234 17 K C -0.468 175.998 176.600 -0.222 0.000 1.028 17 K CA -0.821 55.419 56.287 -0.078 0.000 0.882 17 K CB 1.380 33.903 32.500 0.040 0.000 1.194 17 K HN 0.668 nan 8.250 nan 0.000 0.458 18 N N 1.120 119.686 118.700 -0.223 0.000 2.491 18 N HA 0.015 4.748 4.740 -0.011 0.000 0.274 18 N C 0.696 176.018 175.510 -0.313 0.000 1.023 18 N CA -0.142 52.778 53.050 -0.215 0.000 0.902 18 N CB 0.931 39.390 38.487 -0.046 0.000 1.267 18 N HN 0.473 nan 8.380 nan 0.000 0.503 19 Q N 3.240 122.721 119.800 -0.532 0.000 2.364 19 Q HA 0.110 4.443 4.340 -0.011 0.000 0.207 19 Q C 1.011 177.083 176.000 0.121 0.000 0.970 19 Q CA 0.810 56.383 55.803 -0.383 0.000 0.888 19 Q CB 0.110 28.594 28.738 -0.424 0.000 0.951 19 Q HN 0.738 nan 8.270 nan 0.000 0.469 20 G N 1.341 110.157 108.800 0.027 0.000 2.552 20 G HA2 -0.294 3.660 3.960 -0.011 0.000 0.265 20 G HA3 -0.294 3.660 3.960 -0.011 0.000 0.265 20 G C -0.450 174.442 174.900 -0.012 0.000 1.234 20 G CA 0.070 45.189 45.100 0.032 0.000 0.944 20 G HN 0.347 nan 8.290 nan 0.000 0.568 21 Q N 0.157 119.953 119.800 -0.007 0.000 3.041 21 Q HA 0.428 4.761 4.340 -0.011 0.000 0.372 21 Q C -0.022 175.984 176.000 0.011 0.000 1.241 21 Q CA 0.350 56.137 55.803 -0.028 0.000 1.010 21 Q CB 0.067 28.781 28.738 -0.041 0.000 1.467 21 Q HN 0.900 nan 8.270 nan 0.000 0.462 22 c N -1.221 117.413 118.600 0.056 0.000 2.608 22 c HA 0.661 5.225 4.570 -0.011 0.000 0.325 22 c C 1.054 175.217 174.090 0.121 0.000 1.147 22 c CA -0.554 55.831 56.329 0.093 0.000 1.359 22 c CB 1.179 43.770 42.510 0.136 0.000 1.912 22 c HN 0.705 nan 8.230 nan 0.000 0.466 23 G N 3.855 112.727 108.800 0.121 0.000 3.353 23 G HA2 0.250 4.204 3.960 -0.011 0.000 0.247 23 G HA3 0.250 4.204 3.960 -0.011 0.000 0.247 23 G C 0.853 175.876 174.900 0.205 0.000 1.025 23 G CA 0.501 45.696 45.100 0.158 0.000 1.863 23 G HN 1.297 nan 8.290 nan 0.000 0.635 24 S N -1.107 114.667 115.700 0.123 0.000 2.614 24 S HA -0.052 4.411 4.470 -0.011 0.000 0.230 24 S C 2.215 176.696 174.600 -0.198 0.000 0.952 24 S CA 0.186 58.301 58.200 -0.140 0.000 0.949 24 S CB -0.921 62.287 63.200 0.013 0.000 0.786 24 S HN 0.732 nan 8.310 nan 0.000 0.478 25 C N 1.176 120.478 119.300 0.003 0.000 2.396 25 C HA -0.106 4.347 4.460 -0.011 0.000 0.277 25 C C 2.675 177.598 174.990 -0.113 0.000 1.231 25 C CA 0.629 59.621 59.018 -0.043 0.000 1.775 25 C CB -2.093 25.606 27.740 -0.068 0.000 2.036 25 C HN 0.897 nan 8.230 nan 0.000 0.484 26 W N 2.351 123.608 121.300 -0.071 0.000 2.374 26 W HA 0.067 4.719 4.660 -0.013 0.000 0.288 26 W C 2.190 178.621 176.519 -0.146 0.000 1.218 26 W CA 1.229 58.493 57.345 -0.135 0.000 1.245 26 W CB -1.424 27.941 29.460 -0.159 0.000 1.126 26 W HN 0.481 nan 8.180 nan 0.000 0.545 27 A N 0.891 123.057 122.820 -1.090 0.000 1.897 27 A HA -0.047 4.266 4.320 -0.011 0.000 0.215 27 A C 1.864 179.086 177.584 -0.603 0.000 1.181 27 A CA 1.294 52.697 52.037 -1.055 0.000 0.620 27 A CB -1.355 16.787 19.000 -1.430 0.000 0.821 27 A HN 0.197 nan 8.150 nan 0.000 0.443 28 F N 0.048 119.718 119.950 -0.467 0.000 2.186 28 F HA -0.110 4.411 4.527 -0.009 0.000 0.299 28 F C 2.952 178.617 175.800 -0.225 0.000 1.090 28 F CA 1.490 59.293 58.000 -0.329 0.000 1.307 28 F CB -0.368 38.432 39.000 -0.333 0.000 1.019 28 F HN 0.265 nan 8.300 nan 0.000 0.489 29 S N -0.695 114.978 115.700 -0.045 0.000 2.368 29 S HA -0.172 4.291 4.470 -0.011 0.000 0.225 29 S C 2.329 176.932 174.600 0.004 0.000 1.030 29 S CA 1.782 59.958 58.200 -0.041 0.000 0.999 29 S CB -0.463 62.694 63.200 -0.072 0.000 0.844 29 S HN 0.293 nan 8.310 nan 0.000 0.459 30 S N 1.094 116.755 115.700 -0.064 0.000 2.355 30 S HA -0.096 4.367 4.470 -0.011 0.000 0.222 30 S C 2.047 176.714 174.600 0.111 0.000 1.031 30 S CA 1.431 59.606 58.200 -0.041 0.000 0.993 30 S CB -0.621 62.410 63.200 -0.282 0.000 0.859 30 S HN 0.688 nan 8.310 nan 0.000 0.453 31 V N 0.830 120.723 119.914 -0.035 0.000 2.515 31 V HA 0.031 4.144 4.120 -0.011 0.000 0.250 31 V C 2.276 178.389 176.094 0.033 0.000 1.058 31 V CA 1.841 64.129 62.300 -0.019 0.000 1.064 31 V CB -1.708 30.023 31.823 -0.152 0.000 0.675 31 V HN 0.419 nan 8.190 nan 0.000 0.461 32 G N 0.168 108.989 108.800 0.035 0.000 2.418 32 G HA2 -0.151 3.802 3.960 -0.011 0.000 0.217 32 G HA3 -0.151 3.802 3.960 -0.011 0.000 0.217 32 G C 1.725 176.676 174.900 0.085 0.000 1.158 32 G CA 1.294 46.429 45.100 0.058 0.000 0.771 32 G HN 0.874 nan 8.290 nan 0.000 0.545 33 A N 0.469 123.369 122.820 0.133 0.000 1.898 33 A HA 0.142 4.455 4.320 -0.011 0.000 0.216 33 A C 2.432 180.074 177.584 0.096 0.000 1.181 33 A CA 1.184 53.304 52.037 0.139 0.000 0.620 33 A CB -0.367 18.790 19.000 0.261 0.000 0.819 33 A HN 0.350 nan 8.150 nan 0.000 0.442 34 L N -0.720 120.585 121.223 0.137 0.000 2.093 34 L HA -0.185 4.148 4.340 -0.011 0.000 0.208 34 L C 2.543 179.438 176.870 0.041 0.000 1.085 34 L CA 1.493 56.386 54.840 0.087 0.000 0.755 34 L CB -0.576 41.562 42.059 0.132 0.000 0.904 34 L HN 0.463 nan 8.230 nan 0.000 0.435 35 E N 0.036 120.260 120.200 0.041 0.000 2.110 35 E HA -0.177 4.167 4.350 -0.011 0.000 0.193 35 E C 2.225 178.820 176.600 -0.009 0.000 0.988 35 E CA 1.046 57.456 56.400 0.016 0.000 0.804 35 E CB -0.286 29.431 29.700 0.029 0.000 0.745 35 E HN 0.566 nan 8.360 nan 0.000 0.458 36 G N 0.882 109.691 108.800 0.016 0.000 2.402 36 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.216 36 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.216 36 G C 1.549 176.418 174.900 -0.053 0.000 1.162 36 G CA 0.325 45.436 45.100 0.019 0.000 0.777 36 G HN 0.072 nan 8.290 nan 0.000 0.539 37 Q N -0.313 119.468 119.800 -0.031 0.000 2.172 37 Q HA 0.054 4.387 4.340 -0.011 0.000 0.200 37 Q C 2.526 178.487 176.000 -0.065 0.000 0.964 37 Q CA 0.492 56.272 55.803 -0.039 0.000 0.855 37 Q CB -0.501 28.225 28.738 -0.020 0.000 0.918 37 Q HN 0.468 nan 8.270 nan 0.000 0.444 38 L N 1.335 122.522 121.223 -0.060 0.000 2.046 38 L HA -0.173 4.160 4.340 -0.011 0.000 0.208 38 L C 2.242 179.045 176.870 -0.113 0.000 1.077 38 L CA 1.875 56.679 54.840 -0.060 0.000 0.747 38 L CB -0.490 41.549 42.059 -0.034 0.000 0.896 38 L HN -0.001 nan 8.230 nan 0.000 0.432 39 K N 0.288 120.572 120.400 -0.193 0.000 2.026 39 K HA -0.242 4.072 4.320 -0.011 0.000 0.208 39 K C 2.264 178.641 176.600 -0.372 0.000 1.048 39 K CA 2.014 58.113 56.287 -0.314 0.000 0.929 39 K CB -0.397 31.805 32.500 -0.496 0.000 0.713 39 K HN 0.332 nan 8.250 nan 0.000 0.439 40 K N 0.223 120.379 120.400 -0.406 0.000 2.147 40 K HA -0.147 4.166 4.320 -0.011 0.000 0.205 40 K C 2.030 178.588 176.600 -0.071 0.000 1.049 40 K CA 1.550 57.718 56.287 -0.198 0.000 0.936 40 K CB -0.053 32.447 32.500 0.001 0.000 0.722 40 K HN 0.146 nan 8.250 nan 0.000 0.446 41 K N -0.457 119.902 120.400 -0.069 0.000 2.262 41 K HA -0.034 4.279 4.320 -0.011 0.000 0.200 41 K C 1.395 177.976 176.600 -0.032 0.000 1.049 41 K CA 1.474 57.741 56.287 -0.033 0.000 0.979 41 K CB 0.376 32.862 32.500 -0.022 0.000 0.773 41 K HN 0.260 nan 8.250 nan 0.000 0.474 42 T N -4.822 109.703 114.554 -0.049 0.000 2.975 42 T HA 0.246 4.589 4.350 -0.011 0.000 0.257 42 T C 1.226 175.902 174.700 -0.041 0.000 1.003 42 T CA 0.493 62.572 62.100 -0.036 0.000 0.932 42 T CB 0.853 69.704 68.868 -0.029 0.000 1.087 42 T HN 0.259 nan 8.240 nan 0.000 0.512 43 G N 1.587 110.346 108.800 -0.069 0.000 2.179 43 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.260 43 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.260 43 G C -0.091 174.774 174.900 -0.059 0.000 0.977 43 G CA 0.254 45.317 45.100 -0.062 0.000 0.641 43 G HN 0.683 nan 8.290 nan 0.000 0.533 44 K N -0.313 120.050 120.400 -0.060 0.000 2.182 44 K HA 0.672 4.985 4.320 -0.011 0.000 0.262 44 K C -0.830 175.737 176.600 -0.054 0.000 0.957 44 K CA -0.959 55.303 56.287 -0.042 0.000 0.842 44 K CB 2.173 34.660 32.500 -0.023 0.000 1.099 44 K HN 0.105 nan 8.250 nan 0.000 0.438 45 L N 5.768 126.970 121.223 -0.034 0.000 2.280 45 L HA 0.500 4.833 4.340 -0.011 0.000 0.287 45 L C -1.144 175.725 176.870 -0.001 0.000 1.023 45 L CA -0.340 54.486 54.840 -0.024 0.000 0.819 45 L CB 0.780 42.837 42.059 -0.003 0.000 1.212 45 L HN 0.613 nan 8.230 nan 0.000 0.420 46 L N 2.973 124.197 121.223 0.002 0.000 2.393 46 L HA 0.694 5.027 4.340 -0.011 0.000 0.260 46 L C -1.204 175.676 176.870 0.017 0.000 1.002 46 L CA -0.868 53.980 54.840 0.013 0.000 0.818 46 L CB 2.192 44.258 42.059 0.011 0.000 1.369 46 L HN 0.448 nan 8.230 nan 0.000 0.412 47 N N 3.407 122.119 118.700 0.021 0.000 2.430 47 N HA 0.421 5.154 4.740 -0.011 0.000 0.265 47 N C -0.617 174.898 175.510 0.007 0.000 1.100 47 N CA -0.107 52.953 53.050 0.016 0.000 0.961 47 N CB 1.552 40.053 38.487 0.023 0.000 1.075 47 N HN 0.547 nan 8.380 nan 0.000 0.478 48 L N 0.744 121.960 121.223 -0.011 0.000 2.431 48 L HA 0.347 4.680 4.340 -0.011 0.000 0.260 48 L C 0.830 177.658 176.870 -0.070 0.000 1.098 48 L CA -0.781 54.050 54.840 -0.016 0.000 0.800 48 L CB 0.890 42.945 42.059 -0.007 0.000 1.210 48 L HN 0.478 nan 8.230 nan 0.000 0.465 49 S N 0.002 115.661 115.700 -0.069 0.000 2.420 49 S HA 0.316 4.779 4.470 -0.011 0.000 0.313 49 S C -1.876 172.547 174.600 -0.294 0.000 1.079 49 S CA -1.247 56.866 58.200 -0.145 0.000 1.104 49 S CB 1.212 64.376 63.200 -0.060 0.000 0.969 49 S HN 0.415 nan 8.310 nan 0.000 0.471 50 P HA -0.127 nan 4.420 nan 0.000 0.221 50 P C 1.294 178.309 177.300 -0.476 0.000 1.150 50 P CA 0.860 63.562 63.100 -0.662 0.000 0.800 50 P CB 0.265 31.150 31.700 -1.357 0.000 0.787 51 Q N 0.643 120.261 119.800 -0.304 0.000 2.170 51 Q HA -0.149 4.185 4.340 -0.011 0.000 0.203 51 Q C 2.249 177.835 176.000 -0.690 0.000 0.976 51 Q CA 1.377 56.995 55.803 -0.308 0.000 0.858 51 Q CB -1.141 27.502 28.738 -0.158 0.000 0.907 51 Q HN 0.059 nan 8.270 nan 0.000 0.433 52 N N -0.308 117.844 118.700 -0.913 0.000 2.104 52 N HA -0.144 4.589 4.740 -0.011 0.000 0.190 52 N C 1.479 176.752 175.510 -0.394 0.000 1.024 52 N CA 1.424 53.968 53.050 -0.843 0.000 0.853 52 N CB -0.146 38.154 38.487 -0.312 0.000 1.008 52 N HN 0.379 nan 8.380 nan 0.000 0.424 53 L N -0.301 120.723 121.223 -0.332 0.000 2.072 53 L HA -0.057 4.276 4.340 -0.011 0.000 0.205 53 L C 2.420 179.231 176.870 -0.098 0.000 1.079 53 L CA 0.513 55.210 54.840 -0.238 0.000 0.752 53 L CB -0.513 41.409 42.059 -0.228 0.000 0.906 53 L HN -0.052 nan 8.230 nan 0.000 0.436 54 V N 0.249 120.042 119.914 -0.202 0.000 2.282 54 V HA -0.319 3.794 4.120 -0.011 0.000 0.249 54 V C 2.051 178.162 176.094 0.028 0.000 1.057 54 V CA 2.122 64.416 62.300 -0.010 0.000 1.032 54 V CB -0.501 31.276 31.823 -0.077 0.000 0.645 54 V HN 0.451 nan 8.190 nan 0.000 0.447 55 D N -1.117 119.247 120.400 -0.060 0.000 2.194 55 D HA -0.064 4.569 4.640 -0.011 0.000 0.204 55 D C 1.896 178.175 176.300 -0.035 0.000 0.964 55 D CA 1.402 55.400 54.000 -0.004 0.000 0.846 55 D CB -0.162 40.694 40.800 0.094 0.000 0.962 55 D HN 0.507 nan 8.370 nan 0.000 0.490 56 c N 0.065 118.568 118.600 -0.161 0.000 2.865 56 c HA 0.219 4.783 4.570 -0.011 0.000 0.280 56 c C 0.992 174.801 174.090 -0.468 0.000 1.255 56 c CA -0.491 55.666 56.329 -0.286 0.000 1.705 56 c CB 0.218 42.515 42.510 -0.356 0.000 2.080 56 c HN -0.039 nan 8.230 nan 0.000 0.591 57 V N 3.547 123.189 119.914 -0.452 0.000 2.364 57 V HA 0.065 4.178 4.120 -0.011 0.000 0.252 57 V C 1.512 177.504 176.094 -0.169 0.000 1.075 57 V CA 0.888 62.989 62.300 -0.331 0.000 1.033 57 V CB 0.015 31.718 31.823 -0.200 0.000 1.116 57 V HN 0.692 nan 8.190 nan 0.000 0.488 58 S N 2.868 118.505 115.700 -0.106 0.000 2.474 58 S HA -0.135 4.328 4.470 -0.011 0.000 0.235 58 S C 1.256 175.807 174.600 -0.081 0.000 0.997 58 S CA 0.818 58.978 58.200 -0.067 0.000 0.949 58 S CB -0.132 63.055 63.200 -0.022 0.000 0.766 58 S HN 0.753 nan 8.310 nan 0.000 0.517 59 E N 1.287 121.427 120.200 -0.100 0.000 2.478 59 E HA 0.283 4.626 4.350 -0.011 0.000 0.194 59 E C 0.136 176.618 176.600 -0.196 0.000 1.045 59 E CA 0.003 56.338 56.400 -0.108 0.000 0.868 59 E CB 0.038 29.696 29.700 -0.070 0.000 0.885 59 E HN 0.468 nan 8.360 nan 0.000 0.505 60 N N -0.072 118.453 118.700 -0.293 0.000 2.525 60 N HA 0.114 4.847 4.740 -0.011 0.000 0.288 60 N C -0.523 174.804 175.510 -0.305 0.000 1.242 60 N CA -0.472 52.291 53.050 -0.478 0.000 0.905 60 N CB 1.080 38.969 38.487 -0.996 0.000 1.258 60 N HN -0.172 nan 8.380 nan 0.000 0.551 61 D N -0.535 119.682 120.400 -0.304 0.000 2.615 61 D HA 0.303 4.937 4.640 -0.011 0.000 0.236 61 D C 0.999 177.305 176.300 0.010 0.000 1.233 61 D CA -0.046 53.879 54.000 -0.125 0.000 0.829 61 D CB -0.380 40.348 40.800 -0.120 0.000 1.024 61 D HN 0.728 nan 8.370 nan 0.000 0.490 62 G N 0.204 109.080 108.800 0.127 0.000 2.660 62 G HA2 -0.431 3.523 3.960 -0.011 0.000 0.321 62 G HA3 -0.431 3.523 3.960 -0.011 0.000 0.321 62 G C 1.504 176.606 174.900 0.337 0.000 1.246 62 G CA 0.428 45.704 45.100 0.294 0.000 1.000 62 G HN 0.422 nan 8.290 nan 0.000 0.550 63 c N 2.004 120.712 118.600 0.180 0.000 2.491 63 c HA 0.359 4.922 4.570 -0.011 0.000 0.277 63 c C 2.720 176.890 174.090 0.133 0.000 1.455 63 c CA 1.092 57.513 56.329 0.153 0.000 1.758 63 c CB -1.366 41.193 42.510 0.081 0.000 1.745 63 c HN 1.054 nan 8.230 nan 0.000 0.558 64 G N -0.530 108.333 108.800 0.106 0.000 3.042 64 G HA2 0.474 4.428 3.960 -0.011 0.000 0.212 64 G HA3 0.474 4.428 3.960 -0.011 0.000 0.212 64 G C 0.653 175.567 174.900 0.024 0.000 1.166 64 G CA 0.857 45.983 45.100 0.044 0.000 0.767 64 G HN 0.855 nan 8.290 nan 0.000 0.546 65 G N -2.227 106.636 108.800 0.105 0.000 2.423 65 G HA2 0.520 4.473 3.960 -0.011 0.000 0.684 65 G HA3 0.520 4.473 3.960 -0.011 0.000 0.684 65 G C -0.187 174.415 174.900 -0.496 0.000 1.309 65 G CA -0.300 44.794 45.100 -0.009 0.000 0.950 65 G HN 1.630 nan 8.290 nan 0.000 0.587 66 G N -1.651 106.618 108.800 -0.885 0.000 2.322 66 G HA2 0.653 4.606 3.960 -0.011 0.000 0.295 66 G HA3 0.653 4.606 3.960 -0.011 0.000 0.295 66 G C -1.563 172.726 174.900 -1.018 0.000 1.369 66 G CA -0.528 43.750 45.100 -1.371 0.000 0.821 66 G HN 1.111 nan 8.290 nan 0.000 0.536 67 Y N -0.190 119.728 120.300 -0.636 0.000 2.420 67 Y HA 0.454 4.999 4.550 -0.009 0.000 0.334 67 Y C 1.672 177.371 175.900 -0.335 0.000 1.094 67 Y CA -0.997 56.886 58.100 -0.362 0.000 1.126 67 Y CB 2.133 40.414 38.460 -0.299 0.000 1.217 67 Y HN 0.412 nan 8.280 nan 0.000 0.462 68 M N 0.140 119.691 119.600 -0.081 0.000 2.200 68 M HA -0.134 4.339 4.480 -0.011 0.000 0.265 68 M C 2.181 178.091 176.300 -0.650 0.000 1.066 68 M CA 1.764 56.855 55.300 -0.349 0.000 1.127 68 M CB -0.672 31.739 32.600 -0.315 0.000 1.379 68 M HN 0.845 nan 8.290 nan 0.000 0.420 69 T N -1.748 112.536 114.554 -0.452 0.000 2.759 69 T HA -0.151 4.192 4.350 -0.011 0.000 0.269 69 T C 1.654 176.088 174.700 -0.444 0.000 1.042 69 T CA 1.935 63.635 62.100 -0.668 0.000 1.140 69 T CB -0.977 67.448 68.868 -0.740 0.000 0.864 69 T HN 0.506 nan 8.240 nan 0.000 0.455 70 N N 1.608 120.152 118.700 -0.260 0.000 2.166 70 N HA 0.052 4.786 4.740 -0.011 0.000 0.186 70 N C 2.309 177.774 175.510 -0.075 0.000 1.019 70 N CA 0.832 53.803 53.050 -0.133 0.000 0.856 70 N CB -0.301 38.089 38.487 -0.161 0.000 0.993 70 N HN 0.562 nan 8.380 nan 0.000 0.426 71 A N 0.937 123.663 122.820 -0.157 0.000 1.873 71 A HA -0.092 4.222 4.320 -0.011 0.000 0.215 71 A C 1.824 179.441 177.584 0.055 0.000 1.186 71 A CA 1.074 53.096 52.037 -0.025 0.000 0.616 71 A CB -0.904 18.057 19.000 -0.066 0.000 0.823 71 A HN 0.257 nan 8.150 nan 0.000 0.442 72 F N -0.272 119.713 119.950 0.058 0.000 2.171 72 F HA -0.208 4.313 4.527 -0.010 0.000 0.300 72 F C 2.724 178.604 175.800 0.132 0.000 1.090 72 F CA 1.326 59.377 58.000 0.085 0.000 1.293 72 F CB -0.201 38.834 39.000 0.059 0.000 1.013 72 F HN 0.335 nan 8.300 nan 0.000 0.486 73 Q N 0.040 120.027 119.800 0.310 0.000 2.124 73 Q HA -0.276 4.058 4.340 -0.011 0.000 0.202 73 Q C 2.157 178.253 176.000 0.161 0.000 0.977 73 Q CA 1.786 57.742 55.803 0.254 0.000 0.850 73 Q CB -0.436 28.441 28.738 0.231 0.000 0.901 73 Q HN 0.591 nan 8.270 nan 0.000 0.429 74 Y N 0.229 120.564 120.300 0.058 0.000 2.145 74 Y HA -0.192 4.352 4.550 -0.010 0.000 0.286 74 Y C 1.898 177.801 175.900 0.005 0.000 1.145 74 Y CA 1.616 59.725 58.100 0.015 0.000 1.148 74 Y CB -0.412 38.048 38.460 0.000 0.000 0.981 74 Y HN -0.042 nan 8.280 nan 0.000 0.507 75 V N 1.315 121.172 119.914 -0.096 0.000 2.392 75 V HA -0.345 3.768 4.120 -0.011 0.000 0.249 75 V C 2.479 178.467 176.094 -0.177 0.000 1.059 75 V CA 2.301 64.483 62.300 -0.197 0.000 1.051 75 V CB -0.905 30.966 31.823 0.079 0.000 0.658 75 V HN 0.555 nan 8.190 nan 0.000 0.455 76 Q N 0.566 120.334 119.800 -0.053 0.000 2.020 76 Q HA -0.167 4.166 4.340 -0.011 0.000 0.202 76 Q C 1.889 177.832 176.000 -0.096 0.000 0.982 76 Q CA 1.337 57.116 55.803 -0.039 0.000 0.838 76 Q CB -0.072 28.682 28.738 0.027 0.000 0.899 76 Q HN 0.531 nan 8.270 nan 0.000 0.423 77 R N 0.560 120.991 120.500 -0.115 0.000 2.845 77 R HA 0.049 4.382 4.340 -0.011 0.000 0.220 77 R C 0.008 176.187 176.300 -0.200 0.000 1.528 77 R CA 0.383 56.411 56.100 -0.119 0.000 1.374 77 R CB 0.003 30.261 30.300 -0.070 0.000 1.104 77 R HN 0.220 nan 8.270 nan 0.000 0.510 78 R N -0.702 119.663 120.500 -0.226 0.000 2.486 78 R HA 0.118 4.451 4.340 -0.011 0.000 0.200 78 R C -0.481 175.776 176.300 -0.071 0.000 0.729 78 R CA -0.030 56.005 56.100 -0.108 0.000 0.920 78 R CB 1.138 31.406 30.300 -0.054 0.000 1.234 78 R HN 0.367 nan 8.270 nan 0.000 0.628 79 G N 0.826 109.550 108.800 -0.126 0.000 2.350 79 G HA2 0.280 4.234 3.960 -0.011 0.000 0.305 79 G HA3 0.280 4.234 3.960 -0.011 0.000 0.305 79 G C -1.946 172.946 174.900 -0.014 0.000 1.479 79 G CA -0.778 44.321 45.100 -0.001 0.000 0.949 79 G HN 0.059 nan 8.290 nan 0.000 0.651 80 I N 0.337 121.005 120.570 0.164 0.000 2.722 80 I HA 0.455 4.618 4.170 -0.011 0.000 0.295 80 I C -1.098 175.197 176.117 0.297 0.000 1.161 80 I CA -0.989 60.457 61.300 0.243 0.000 1.032 80 I CB 2.024 40.113 38.000 0.149 0.000 1.244 80 I HN 0.505 nan 8.210 nan 0.000 0.421 81 D N 4.271 124.887 120.400 0.360 0.000 2.358 81 D HA 0.242 4.875 4.640 -0.011 0.000 0.244 81 D C -0.069 176.313 176.300 0.137 0.000 1.163 81 D CA 0.123 54.262 54.000 0.231 0.000 0.945 81 D CB 1.451 42.419 40.800 0.279 0.000 1.152 81 D HN 0.570 nan 8.370 nan 0.000 0.451 82 S N -0.037 115.722 115.700 0.098 0.000 2.617 82 S HA 0.079 4.542 4.470 -0.011 0.000 0.269 82 S C 1.115 175.760 174.600 0.075 0.000 1.292 82 S CA -0.585 57.654 58.200 0.065 0.000 1.010 82 S CB 1.700 64.929 63.200 0.049 0.000 0.944 82 S HN 0.439 nan 8.310 nan 0.000 0.536 83 E N 0.982 121.212 120.200 0.050 0.000 2.118 83 E HA -0.207 4.136 4.350 -0.011 0.000 0.195 83 E C 1.049 177.701 176.600 0.085 0.000 0.992 83 E CA 1.961 58.396 56.400 0.059 0.000 0.804 83 E CB -0.480 29.243 29.700 0.039 0.000 0.741 83 E HN 0.715 nan 8.360 nan 0.000 0.458 84 D N -0.273 120.166 120.400 0.065 0.000 2.149 84 D HA -0.122 4.511 4.640 -0.011 0.000 0.198 84 D C 1.501 177.835 176.300 0.056 0.000 0.990 84 D CA 1.639 55.672 54.000 0.055 0.000 0.839 84 D CB -0.334 40.488 40.800 0.037 0.000 0.948 84 D HN 0.363 nan 8.370 nan 0.000 0.460 85 A N -1.474 121.386 122.820 0.067 0.000 2.218 85 A HA 0.012 4.325 4.320 -0.011 0.000 0.209 85 A C 0.435 178.076 177.584 0.095 0.000 1.168 85 A CA 0.131 52.197 52.037 0.048 0.000 0.804 85 A CB -0.109 18.905 19.000 0.024 0.000 0.834 85 A HN 0.365 nan 8.150 nan 0.000 0.482 86 Y N 0.477 120.783 120.300 0.010 0.000 2.632 86 Y HA 0.198 4.740 4.550 -0.012 0.000 0.291 86 Y C -2.795 173.124 175.900 0.032 0.000 1.098 86 Y CA -2.155 55.957 58.100 0.021 0.000 1.271 86 Y CB 1.358 39.843 38.460 0.041 0.000 1.120 86 Y HN 0.142 nan 8.280 nan 0.000 0.574 87 P HA -0.120 nan 4.420 nan 0.000 0.267 87 P C -0.830 176.594 177.300 0.207 0.000 1.200 87 P CA 0.393 63.607 63.100 0.189 0.000 0.772 87 P CB 0.969 32.742 31.700 0.122 0.000 0.855 88 Y N 3.285 123.613 120.300 0.047 0.000 2.402 88 Y HA 0.186 4.728 4.550 -0.014 0.000 0.333 88 Y C 1.169 177.101 175.900 0.053 0.000 1.076 88 Y CA 0.133 58.247 58.100 0.023 0.000 1.299 88 Y CB 0.525 39.004 38.460 0.032 0.000 1.197 88 Y HN 0.191 nan 8.280 nan 0.000 0.517 89 V N 2.033 121.604 119.914 -0.571 0.000 3.502 89 V HA 0.377 4.490 4.120 -0.011 0.000 0.288 89 V C 1.123 176.854 176.094 -0.605 0.000 1.461 89 V CA 0.189 62.236 62.300 -0.421 0.000 1.029 89 V CB 0.005 31.717 31.823 -0.184 0.000 0.843 89 V HN 1.242 nan 8.190 nan 0.000 0.438 90 G N 0.495 108.564 108.800 -1.218 0.000 2.249 90 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.273 90 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.273 90 G C -0.090 174.663 174.900 -0.245 0.000 1.036 90 G CA 0.923 45.626 45.100 -0.662 0.000 0.824 90 G HN 0.741 nan 8.290 nan 0.000 0.504 91 Q N -0.641 119.028 119.800 -0.218 0.000 2.416 91 Q HA 0.319 4.652 4.340 -0.011 0.000 0.281 91 Q C -1.283 174.682 176.000 -0.057 0.000 1.067 91 Q CA -1.044 54.702 55.803 -0.096 0.000 0.809 91 Q CB 1.685 30.374 28.738 -0.081 0.000 1.418 91 Q HN 0.265 nan 8.270 nan 0.000 0.411 92 D N 2.410 122.799 120.400 -0.018 0.000 2.343 92 D HA 0.167 4.800 4.640 -0.011 0.000 0.255 92 D C -0.491 175.813 176.300 0.006 0.000 1.187 92 D CA 0.629 54.632 54.000 0.005 0.000 0.875 92 D CB 1.060 41.870 40.800 0.016 0.000 1.136 92 D HN 0.357 nan 8.370 nan 0.000 0.469 93 E N 0.017 120.231 120.200 0.023 0.000 2.433 93 E HA 0.271 4.614 4.350 -0.011 0.000 0.273 93 E C -0.477 176.156 176.600 0.054 0.000 0.950 93 E CA -0.899 55.522 56.400 0.035 0.000 0.796 93 E CB 1.585 31.311 29.700 0.043 0.000 1.330 93 E HN 0.381 nan 8.360 nan 0.000 0.455 94 S N -0.446 115.284 115.700 0.050 0.000 2.572 94 S HA 0.048 4.511 4.470 -0.011 0.000 0.279 94 S C 0.460 175.121 174.600 0.103 0.000 1.341 94 S CA -0.858 57.376 58.200 0.058 0.000 1.043 94 S CB 0.697 63.921 63.200 0.039 0.000 0.887 94 S HN 0.645 nan 8.310 nan 0.000 0.516 95 c N 4.630 123.297 118.600 0.111 0.000 2.638 95 c HA 0.385 4.948 4.570 -0.011 0.000 0.410 95 c C 0.537 174.734 174.090 0.178 0.000 1.404 95 c CA -0.196 56.243 56.329 0.183 0.000 1.651 95 c CB -1.462 41.135 42.510 0.146 0.000 2.495 95 c HN 0.923 nan 8.230 nan 0.000 0.606 96 M N 7.535 127.263 119.600 0.213 0.000 3.075 96 M HA 0.281 4.754 4.480 -0.011 0.000 0.340 96 M C -0.576 175.688 176.300 -0.060 0.000 1.329 96 M CA -0.521 54.759 55.300 -0.033 0.000 0.778 96 M CB -0.352 32.090 32.600 -0.263 0.000 1.389 96 M HN 0.786 nan 8.290 nan 0.000 0.499 97 Y N 1.116 121.514 120.300 0.163 0.000 2.620 97 Y HA 0.100 4.643 4.550 -0.012 0.000 0.330 97 Y C -0.162 175.783 175.900 0.076 0.000 1.186 97 Y CA 0.812 59.052 58.100 0.234 0.000 1.467 97 Y CB 0.367 38.997 38.460 0.283 0.000 1.262 97 Y HN 0.554 nan 8.280 nan 0.000 0.550 98 N N 8.684 127.025 118.700 -0.599 0.000 2.511 98 N HA 0.243 4.976 4.740 -0.011 0.000 0.249 98 N C -1.931 173.118 175.510 -0.768 0.000 0.971 98 N CA -2.213 50.523 53.050 -0.524 0.000 0.938 98 N CB 1.252 39.562 38.487 -0.295 0.000 1.131 98 N HN 0.452 nan 8.380 nan 0.000 0.505 99 P HA -0.186 nan 4.420 nan 0.000 0.218 99 P C 1.216 178.412 177.300 -0.172 0.000 1.148 99 P CA 1.450 64.345 63.100 -0.341 0.000 0.822 99 P CB -0.037 31.626 31.700 -0.063 0.000 0.784 100 T N -3.881 110.583 114.554 -0.151 0.000 3.051 100 T HA 0.034 4.378 4.350 -0.011 0.000 0.269 100 T C 1.865 176.520 174.700 -0.075 0.000 1.127 100 T CA 1.184 63.233 62.100 -0.084 0.000 1.107 100 T CB -1.166 67.660 68.868 -0.070 0.000 0.898 100 T HN 0.150 nan 8.240 nan 0.000 0.517 101 G N 0.360 109.092 108.800 -0.114 0.000 3.233 101 G HA2 0.186 4.139 3.960 -0.011 0.000 0.234 101 G HA3 0.186 4.139 3.960 -0.011 0.000 0.234 101 G C 0.244 175.136 174.900 -0.013 0.000 1.137 101 G CA -0.662 44.403 45.100 -0.059 0.000 0.763 101 G HN 0.531 nan 8.290 nan 0.000 0.549 102 K N 1.173 121.568 120.400 -0.008 0.000 2.484 102 K HA 0.382 4.695 4.320 -0.011 0.000 0.280 102 K C 0.156 176.798 176.600 0.069 0.000 1.013 102 K CA 0.073 56.413 56.287 0.089 0.000 1.029 102 K CB 0.469 33.045 32.500 0.127 0.000 0.902 102 K HN 0.142 nan 8.250 nan 0.000 0.481 106 K N -1.421 119.000 120.400 0.035 0.000 2.428 106 K HA 0.874 5.187 4.320 -0.011 0.000 0.279 106 K C -0.597 176.017 176.600 0.022 0.000 1.041 106 K CA -0.213 56.088 56.287 0.023 0.000 0.887 106 K CB 1.438 33.943 32.500 0.008 0.000 1.535 106 K HN 2.232 nan 8.250 nan 0.000 0.417 107 C N -1.123 118.187 119.300 0.016 0.000 3.288 107 C HA 0.655 5.108 4.460 -0.011 0.000 0.318 107 C C -0.876 174.118 174.990 0.007 0.000 1.356 107 C CA -0.839 58.188 59.018 0.015 0.000 1.359 107 C CB 1.609 29.367 27.740 0.029 0.000 1.688 107 C HN 0.983 nan 8.230 nan 0.000 0.467 108 R N 1.793 122.290 120.500 -0.004 0.000 2.903 108 R HA 0.556 4.890 4.340 -0.011 0.000 0.363 108 R C 0.592 176.871 176.300 -0.034 0.000 1.161 108 R CA 0.605 56.695 56.100 -0.016 0.000 1.109 108 R CB 0.680 30.968 30.300 -0.020 0.000 1.399 108 R HN 1.634 nan 8.270 nan 0.000 0.587 109 G N 1.034 109.830 108.800 -0.007 0.000 2.362 109 G HA2 -0.167 3.787 3.960 -0.011 0.000 0.517 109 G HA3 -0.167 3.787 3.960 -0.011 0.000 0.517 109 G C -1.501 173.384 174.900 -0.025 0.000 1.256 109 G CA -0.684 44.381 45.100 -0.058 0.000 1.027 109 G HN 0.272 nan 8.290 nan 0.000 0.491 110 Y N -2.014 118.200 120.300 -0.144 0.000 2.689 110 Y HA 0.894 5.438 4.550 -0.010 0.000 0.333 110 Y C -0.497 175.195 175.900 -0.348 0.000 1.208 110 Y CA -1.571 56.354 58.100 -0.292 0.000 1.055 110 Y CB 1.010 39.376 38.460 -0.157 0.000 1.304 110 Y HN 0.767 nan 8.280 nan 0.000 0.455 111 R N 1.178 121.400 120.500 -0.462 0.000 2.686 111 R HA 0.448 4.781 4.340 -0.011 0.000 0.283 111 R C -1.415 174.647 176.300 -0.396 0.000 0.978 111 R CA -0.991 54.800 56.100 -0.516 0.000 0.897 111 R CB 2.850 32.714 30.300 -0.727 0.000 1.192 111 R HN 0.816 nan 8.270 nan 0.000 0.457 112 E N 2.352 122.472 120.200 -0.133 0.000 2.204 112 E HA 0.347 4.690 4.350 -0.011 0.000 0.276 112 E C -0.157 176.427 176.600 -0.026 0.000 0.974 112 E CA -0.859 55.515 56.400 -0.044 0.000 0.815 112 E CB 1.712 31.427 29.700 0.026 0.000 1.119 112 E HN 0.204 nan 8.360 nan 0.000 0.393 113 I N 3.955 124.536 120.570 0.018 0.000 2.428 113 I HA 0.142 4.305 4.170 -0.011 0.000 0.289 113 I C -1.866 174.266 176.117 0.026 0.000 1.019 113 I CA -2.578 58.754 61.300 0.053 0.000 1.351 113 I CB 0.114 38.155 38.000 0.069 0.000 1.412 113 I HN 0.271 nan 8.210 nan 0.000 0.513 114 P HA -0.044 nan 4.420 nan 0.000 0.261 114 P C -0.014 177.295 177.300 0.014 0.000 1.183 114 P CA 0.011 63.122 63.100 0.018 0.000 0.761 114 P CB 0.414 32.128 31.700 0.023 0.000 0.785 115 E N 2.504 122.706 120.200 0.004 0.000 2.652 115 E HA 0.052 4.395 4.350 -0.011 0.000 0.255 115 E C 1.215 177.821 176.600 0.010 0.000 0.952 115 E CA 0.815 57.215 56.400 0.001 0.000 0.947 115 E CB -0.625 29.071 29.700 -0.006 0.000 0.912 115 E HN 0.800 nan 8.360 nan 0.000 0.489 116 G N 4.208 113.015 108.800 0.011 0.000 2.184 116 G HA2 -0.375 3.578 3.960 -0.011 0.000 0.264 116 G HA3 -0.375 3.578 3.960 -0.011 0.000 0.264 116 G C 0.210 175.133 174.900 0.039 0.000 0.975 116 G CA 0.467 45.582 45.100 0.024 0.000 0.642 116 G HN 0.710 nan 8.290 nan 0.000 0.536 117 N N 0.434 119.157 118.700 0.038 0.000 2.602 117 N HA 0.367 5.100 4.740 -0.011 0.000 0.238 117 N C 1.279 176.837 175.510 0.081 0.000 1.084 117 N CA -0.187 52.895 53.050 0.054 0.000 0.952 117 N CB 0.177 38.691 38.487 0.045 0.000 1.244 117 N HN 0.435 nan 8.380 nan 0.000 0.512 118 E N 1.727 122.000 120.200 0.123 0.000 2.204 118 E HA -0.220 4.124 4.350 -0.011 0.000 0.194 118 E C 1.538 178.279 176.600 0.235 0.000 0.989 118 E CA 0.784 57.327 56.400 0.239 0.000 0.824 118 E CB 0.252 30.150 29.700 0.330 0.000 0.756 118 E HN 0.566 nan 8.360 nan 0.000 0.477 119 K N 0.841 121.313 120.400 0.121 0.000 2.057 119 K HA -0.096 4.217 4.320 -0.011 0.000 0.206 119 K C 2.095 178.741 176.600 0.076 0.000 1.050 119 K CA 1.088 57.416 56.287 0.068 0.000 0.935 119 K CB -0.043 32.479 32.500 0.036 0.000 0.715 119 K HN 0.047 nan 8.250 nan 0.000 0.439 120 A N 1.254 124.123 122.820 0.081 0.000 1.930 120 A HA -0.115 4.198 4.320 -0.011 0.000 0.217 120 A C 1.996 179.645 177.584 0.107 0.000 1.175 120 A CA 1.048 53.134 52.037 0.082 0.000 0.627 120 A CB -0.500 18.544 19.000 0.073 0.000 0.815 120 A HN 0.384 nan 8.150 nan 0.000 0.443 121 L N 0.089 121.383 121.223 0.119 0.000 2.083 121 L HA -0.112 4.222 4.340 -0.011 0.000 0.209 121 L C 2.237 179.242 176.870 0.226 0.000 1.083 121 L CA 2.541 57.441 54.840 0.100 0.000 0.752 121 L CB -0.543 41.475 42.059 -0.068 0.000 0.899 121 L HN 0.466 nan 8.230 nan 0.000 0.433 122 K N -0.675 119.914 120.400 0.315 0.000 2.026 122 K HA -0.184 4.129 4.320 -0.011 0.000 0.208 122 K C 2.286 178.947 176.600 0.102 0.000 1.048 122 K CA 1.424 57.794 56.287 0.137 0.000 0.929 122 K CB -0.109 32.258 32.500 -0.221 0.000 0.713 122 K HN 0.282 nan 8.250 nan 0.000 0.439 123 R N -0.049 120.500 120.500 0.081 0.000 2.096 123 R HA -0.097 4.237 4.340 -0.011 0.000 0.235 123 R C 2.367 178.722 176.300 0.092 0.000 1.127 123 R CA 1.216 57.365 56.100 0.082 0.000 0.968 123 R CB -0.280 30.056 30.300 0.059 0.000 0.861 123 R HN 0.267 nan 8.270 nan 0.000 0.440 124 A N 0.554 123.428 122.820 0.090 0.000 1.873 124 A HA -0.097 4.216 4.320 -0.011 0.000 0.215 124 A C 2.327 179.906 177.584 -0.010 0.000 1.186 124 A CA 1.238 53.280 52.037 0.008 0.000 0.616 124 A CB -0.531 18.511 19.000 0.070 0.000 0.823 124 A HN 0.106 nan 8.150 nan 0.000 0.442 125 V N 0.072 120.072 119.914 0.144 0.000 2.332 125 V HA -0.248 3.866 4.120 -0.011 0.000 0.248 125 V C 2.805 179.083 176.094 0.307 0.000 1.055 125 V CA 1.799 64.235 62.300 0.226 0.000 1.038 125 V CB -1.141 30.978 31.823 0.493 0.000 0.651 125 V HN 0.591 nan 8.190 nan 0.000 0.450 126 A N 0.503 123.537 122.820 0.357 0.000 2.264 126 A HA 0.007 4.321 4.320 -0.011 0.000 0.207 126 A C 2.269 179.959 177.584 0.178 0.000 1.196 126 A CA 1.098 53.311 52.037 0.294 0.000 0.778 126 A CB -0.931 18.237 19.000 0.280 0.000 0.779 126 A HN 0.828 nan 8.150 nan 0.000 0.483 127 V N -2.854 116.966 119.914 -0.157 0.000 2.332 127 V HA -0.152 3.962 4.120 -0.011 0.000 0.261 127 V C 1.449 177.397 176.094 -0.243 0.000 1.116 127 V CA 2.129 64.262 62.300 -0.278 0.000 1.110 127 V CB -1.523 29.875 31.823 -0.710 0.000 0.782 127 V HN 2.123 nan 8.190 nan 0.000 0.458 128 G N -1.521 107.062 108.800 -0.363 0.000 2.270 128 G HA2 0.161 4.115 3.960 -0.011 0.000 0.268 128 G HA3 0.161 4.115 3.960 -0.011 0.000 0.268 128 G C -3.248 171.301 174.900 -0.586 0.000 1.312 128 G CA -0.490 44.117 45.100 -0.823 0.000 1.050 128 G HN 0.575 nan 8.290 nan 0.000 0.474 129 P HA 0.394 nan 4.420 nan 0.000 0.264 129 P C -0.274 176.995 177.300 -0.050 0.000 1.183 129 P CA 0.026 63.029 63.100 -0.162 0.000 0.763 129 P CB 1.018 32.685 31.700 -0.055 0.000 0.807 130 V N 3.281 123.207 119.914 0.021 0.000 2.604 130 V HA 0.268 4.382 4.120 -0.011 0.000 0.305 130 V C 0.136 176.284 176.094 0.089 0.000 1.043 130 V CA -0.525 61.829 62.300 0.090 0.000 0.888 130 V CB 2.129 34.006 31.823 0.089 0.000 0.995 130 V HN 0.397 nan 8.190 nan 0.000 0.429 131 S N 3.219 119.010 115.700 0.152 0.000 2.528 131 S HA 0.588 5.051 4.470 -0.011 0.000 0.277 131 S C -0.156 174.467 174.600 0.038 0.000 1.297 131 S CA -0.443 57.823 58.200 0.110 0.000 1.052 131 S CB 1.152 64.472 63.200 0.199 0.000 0.917 131 S HN 0.906 nan 8.310 nan 0.000 0.492 132 V N -0.140 119.756 119.914 -0.031 0.000 3.078 132 V HA 1.022 5.135 4.120 -0.011 0.000 0.311 132 V C -0.473 175.570 176.094 -0.086 0.000 1.138 132 V CA -1.299 60.959 62.300 -0.071 0.000 1.007 132 V CB 1.537 33.277 31.823 -0.138 0.000 1.045 132 V HN 0.899 nan 8.190 nan 0.000 0.432 133 A N 3.738 126.515 122.820 -0.072 0.000 2.337 133 A HA 1.008 5.322 4.320 -0.011 0.000 0.329 133 A C -0.440 177.104 177.584 -0.067 0.000 1.146 133 A CA -0.521 51.476 52.037 -0.067 0.000 0.800 133 A CB 1.135 20.126 19.000 -0.015 0.000 1.220 133 A HN 1.955 nan 8.150 nan 0.000 0.472 134 I N -1.849 118.675 120.570 -0.077 0.000 3.279 134 I HA 0.636 4.799 4.170 -0.011 0.000 0.315 134 I C -1.394 174.672 176.117 -0.085 0.000 1.187 134 I CA -0.991 60.265 61.300 -0.074 0.000 0.953 134 I CB 2.175 40.116 38.000 -0.099 0.000 1.279 134 I HN 0.454 nan 8.210 nan 0.000 0.465 135 D N 2.192 122.541 120.400 -0.086 0.000 2.359 135 D HA 0.611 5.245 4.640 -0.011 0.000 0.230 135 D C -0.026 176.123 176.300 -0.253 0.000 1.118 135 D CA -0.296 53.649 54.000 -0.092 0.000 0.844 135 D CB 1.695 42.486 40.800 -0.015 0.000 1.059 135 D HN 0.773 nan 8.370 nan 0.000 0.493 136 A N 2.922 125.525 122.820 -0.362 0.000 2.631 136 A HA 0.180 4.493 4.320 -0.011 0.000 0.294 136 A C 1.368 178.791 177.584 -0.269 0.000 1.156 136 A CA 0.067 51.636 52.037 -0.781 0.000 0.963 136 A CB -0.215 18.090 19.000 -1.159 0.000 1.202 136 A HN 0.470 nan 8.150 nan 0.000 0.523 137 S N -0.403 115.246 115.700 -0.085 0.000 2.527 137 S HA 0.210 4.673 4.470 -0.011 0.000 0.222 137 S C 0.650 175.318 174.600 0.113 0.000 0.985 137 S CA -0.081 58.133 58.200 0.024 0.000 0.921 137 S CB -0.552 62.660 63.200 0.021 0.000 0.772 137 S HN 0.438 nan 8.310 nan 0.000 0.529 138 L N 1.900 123.228 121.223 0.175 0.000 2.439 138 L HA 0.204 4.537 4.340 -0.011 0.000 0.269 138 L C 1.709 178.785 176.870 0.344 0.000 1.179 138 L CA -0.388 54.609 54.840 0.261 0.000 0.828 138 L CB 0.264 42.521 42.059 0.330 0.000 1.106 138 L HN 0.117 nan 8.230 nan 0.000 0.467 139 T N -0.095 114.647 114.554 0.314 0.000 2.759 139 T HA -0.175 4.169 4.350 -0.011 0.000 0.269 139 T C 1.944 176.940 174.700 0.493 0.000 1.042 139 T CA 1.831 64.166 62.100 0.392 0.000 1.140 139 T CB -0.082 68.965 68.868 0.298 0.000 0.864 139 T HN 0.881 nan 8.240 nan 0.000 0.455 140 S N 1.096 117.066 115.700 0.449 0.000 2.400 140 S HA -0.125 4.338 4.470 -0.011 0.000 0.232 140 S C 1.806 176.761 174.600 0.592 0.000 1.025 140 S CA 0.871 59.383 58.200 0.520 0.000 0.993 140 S CB -0.873 62.647 63.200 0.534 0.000 0.808 140 S HN 0.519 nan 8.310 nan 0.000 0.478 141 F N 2.079 122.241 119.950 0.353 0.000 2.128 141 F HA 0.053 4.571 4.527 -0.015 0.000 0.295 141 F C 2.839 178.863 175.800 0.374 0.000 1.100 141 F CA 1.585 59.615 58.000 0.050 0.000 1.260 141 F CB -0.498 38.479 39.000 -0.039 0.000 1.009 141 F HN 0.216 nan 8.300 nan 0.000 0.476 142 Q N -0.646 119.503 119.800 0.581 0.000 2.135 142 Q HA -0.211 4.123 4.340 -0.011 0.000 0.204 142 Q C 1.061 177.138 176.000 0.128 0.000 0.981 142 Q CA 1.725 57.796 55.803 0.447 0.000 0.856 142 Q CB -0.234 28.578 28.738 0.124 0.000 0.902 142 Q HN 0.491 nan 8.270 nan 0.000 0.425 143 F N -0.518 119.582 119.950 0.250 0.000 2.668 143 F HA 0.160 4.677 4.527 -0.017 0.000 0.297 143 F C -0.104 175.677 175.800 -0.032 0.000 1.124 143 F CA -0.805 57.247 58.000 0.088 0.000 1.353 143 F CB 0.024 39.070 39.000 0.076 0.000 0.992 143 F HN 0.064 nan 8.300 nan 0.000 0.524 144 Y N 1.429 121.656 120.300 -0.120 0.000 2.712 144 Y HA 0.048 4.590 4.550 -0.013 0.000 0.333 144 Y C 1.385 177.072 175.900 -0.354 0.000 1.225 144 Y CA 0.324 58.278 58.100 -0.245 0.000 1.499 144 Y CB 0.873 39.041 38.460 -0.486 0.000 1.288 144 Y HN 0.175 nan 8.280 nan 0.000 0.575 145 S N 2.638 117.735 115.700 -1.004 0.000 2.930 145 S HA 0.308 4.772 4.470 -0.011 0.000 0.253 145 S C -0.503 173.554 174.600 -0.905 0.000 1.083 145 S CA 0.189 57.934 58.200 -0.759 0.000 0.836 145 S CB 0.320 63.302 63.200 -0.363 0.000 0.814 145 S HN 0.626 nan 8.310 nan 0.000 0.467 146 K N 0.117 119.940 120.400 -0.961 0.000 2.548 146 K HA 0.765 5.079 4.320 -0.011 0.000 0.282 146 K C 0.278 176.707 176.600 -0.284 0.000 1.006 146 K CA -0.231 55.746 56.287 -0.516 0.000 0.892 146 K CB 0.511 32.861 32.500 -0.250 0.000 1.499 146 K HN 0.942 nan 8.250 nan 0.000 0.433 147 G N -0.681 108.096 108.800 -0.038 0.000 2.741 147 G HA2 -0.125 3.828 3.960 -0.011 0.000 0.222 147 G HA3 -0.125 3.828 3.960 -0.011 0.000 0.222 147 G C -1.098 173.939 174.900 0.229 0.000 1.364 147 G CA -0.498 44.647 45.100 0.075 0.000 0.866 147 G HN 0.891 nan 8.290 nan 0.000 0.555 148 V N 1.373 121.400 119.914 0.188 0.000 2.385 148 V HA 0.443 4.556 4.120 -0.011 0.000 0.269 148 V C 0.509 176.772 176.094 0.281 0.000 1.043 148 V CA -0.201 62.231 62.300 0.220 0.000 0.906 148 V CB 0.701 32.630 31.823 0.177 0.000 0.995 148 V HN 0.785 nan 8.190 nan 0.000 0.467 149 Y N 4.710 125.144 120.300 0.223 0.000 2.330 149 Y HA 0.436 4.980 4.550 -0.010 0.000 0.341 149 Y C 0.245 176.261 175.900 0.192 0.000 1.278 149 Y CA 0.427 58.663 58.100 0.226 0.000 1.453 149 Y CB 0.853 39.407 38.460 0.157 0.000 1.342 149 Y HN 0.702 nan 8.280 nan 0.000 0.590 150 D N 2.757 122.929 120.400 -0.380 0.000 2.334 150 D HA -0.046 4.587 4.640 -0.011 0.000 0.182 150 D C -0.201 176.078 176.300 -0.035 0.000 1.157 150 D CA -0.114 53.784 54.000 -0.169 0.000 0.807 150 D CB 0.544 41.292 40.800 -0.086 0.000 2.649 150 D HN 0.857 nan 8.370 nan 0.000 0.494 151 E N 1.887 122.082 120.200 -0.008 0.000 2.409 151 E HA -0.100 4.243 4.350 -0.011 0.000 0.198 151 E C 0.214 176.837 176.600 0.038 0.000 1.024 151 E CA 0.866 57.277 56.400 0.018 0.000 0.861 151 E CB -0.223 29.487 29.700 0.016 0.000 0.788 151 E HN 0.340 nan 8.360 nan 0.000 0.521 152 N N -0.249 118.482 118.700 0.052 0.000 2.398 152 N HA 0.064 4.797 4.740 -0.011 0.000 0.188 152 N C -0.300 175.262 175.510 0.086 0.000 1.122 152 N CA -0.442 52.649 53.050 0.068 0.000 0.866 152 N CB 0.307 38.842 38.487 0.079 0.000 0.970 152 N HN 0.102 nan 8.380 nan 0.000 0.462 153 c N 0.919 119.578 118.600 0.099 0.000 2.637 153 c HA 0.221 4.784 4.570 -0.011 0.000 0.418 153 c C 0.899 175.038 174.090 0.082 0.000 1.319 153 c CA -0.230 56.170 56.329 0.119 0.000 1.949 153 c CB -0.098 42.511 42.510 0.165 0.000 2.639 153 c HN 0.232 nan 8.230 nan 0.000 0.594 154 S N 2.822 118.563 115.700 0.067 0.000 2.554 154 S HA 0.273 4.736 4.470 -0.011 0.000 0.278 154 S C 0.609 175.236 174.600 0.044 0.000 1.242 154 S CA -0.355 57.875 58.200 0.049 0.000 1.051 154 S CB 0.969 64.192 63.200 0.038 0.000 0.986 154 S HN 0.823 nan 8.310 nan 0.000 0.502 155 S N 3.863 119.587 115.700 0.040 0.000 2.677 155 S HA 0.119 4.582 4.470 -0.011 0.000 0.246 155 S C 0.387 175.003 174.600 0.026 0.000 1.005 155 S CA -0.331 57.890 58.200 0.036 0.000 1.062 155 S CB -1.055 62.168 63.200 0.037 0.000 0.778 155 S HN 0.893 nan 8.310 nan 0.000 0.461 156 N N 2.617 121.328 118.700 0.019 0.000 2.985 156 N HA -0.207 4.526 4.740 -0.011 0.000 0.303 156 N C -0.721 174.794 175.510 0.009 0.000 1.067 156 N CA 0.417 53.476 53.050 0.015 0.000 0.835 156 N CB -0.943 37.554 38.487 0.017 0.000 0.965 156 N HN 0.461 nan 8.380 nan 0.000 0.616 157 L N 1.862 123.092 121.223 0.013 0.000 2.315 157 L HA 0.216 4.549 4.340 -0.011 0.000 0.283 157 L C 1.002 177.876 176.870 0.007 0.000 1.089 157 L CA -0.407 54.437 54.840 0.008 0.000 0.833 157 L CB 0.572 42.645 42.059 0.023 0.000 1.170 157 L HN 0.642 nan 8.230 nan 0.000 0.442 158 N N -0.038 118.664 118.700 0.005 0.000 2.118 158 N HA 0.084 4.818 4.740 -0.011 0.000 0.226 158 N C -0.200 175.361 175.510 0.085 0.000 1.305 158 N CA -0.418 52.645 53.050 0.021 0.000 0.890 158 N CB 0.392 38.883 38.487 0.007 0.000 1.118 158 N HN 0.568 nan 8.380 nan 0.000 0.511 159 H N 0.061 119.079 119.070 -0.087 0.000 3.012 159 H HA 0.803 5.354 4.556 -0.009 0.000 0.367 159 H C -1.754 173.507 175.328 -0.110 0.000 1.211 159 H CA -0.864 55.120 56.048 -0.107 0.000 1.139 159 H CB 1.921 31.556 29.762 -0.212 0.000 1.838 159 H HN 0.209 nan 8.280 nan 0.000 0.550 160 A N 3.121 125.586 122.820 -0.591 0.000 2.355 160 A HA 0.740 5.053 4.320 -0.011 0.000 0.317 160 A C -0.820 176.398 177.584 -0.609 0.000 1.094 160 A CA 0.072 51.859 52.037 -0.416 0.000 0.764 160 A CB 0.596 19.494 19.000 -0.168 0.000 1.230 160 A HN 0.827 nan 8.150 nan 0.000 0.448 161 V N -0.355 119.341 119.914 -0.364 0.000 3.084 161 V HA 0.892 5.005 4.120 -0.011 0.000 0.311 161 V C -1.196 174.816 176.094 -0.137 0.000 1.311 161 V CA -0.928 61.195 62.300 -0.294 0.000 1.062 161 V CB 1.469 33.139 31.823 -0.255 0.000 1.113 161 V HN 1.075 nan 8.190 nan 0.000 0.468 162 L N 1.351 122.525 121.223 -0.082 0.000 2.381 162 L HA 0.912 5.245 4.340 -0.011 0.000 0.274 162 L C 0.075 176.977 176.870 0.053 0.000 0.988 162 L CA -0.398 54.439 54.840 -0.004 0.000 0.824 162 L CB 1.219 43.289 42.059 0.018 0.000 1.263 162 L HN 1.158 nan 8.230 nan 0.000 0.410 163 A N 4.441 127.296 122.820 0.057 0.000 2.310 163 A HA 0.507 4.820 4.320 -0.011 0.000 0.300 163 A C 0.652 178.345 177.584 0.181 0.000 1.269 163 A CA 0.048 52.162 52.037 0.128 0.000 0.909 163 A CB 0.224 19.246 19.000 0.035 0.000 1.144 163 A HN 1.172 nan 8.150 nan 0.000 0.540 164 V N 0.843 120.908 119.914 0.251 0.000 3.542 164 V HA 0.646 4.759 4.120 -0.011 0.000 0.296 164 V C 0.625 176.914 176.094 0.325 0.000 1.364 164 V CA 0.520 62.972 62.300 0.254 0.000 1.118 164 V CB -0.979 31.012 31.823 0.280 0.000 0.972 164 V HN 1.596 nan 8.190 nan 0.000 0.430 165 G N -0.052 108.956 108.800 0.348 0.000 2.327 165 G HA2 0.488 4.441 3.960 -0.011 0.000 0.291 165 G HA3 0.488 4.441 3.960 -0.011 0.000 0.291 165 G C -1.552 173.557 174.900 0.348 0.000 1.290 165 G CA -0.101 45.140 45.100 0.236 0.000 0.857 165 G HN 1.194 nan 8.290 nan 0.000 0.520 166 Y N -2.458 117.935 120.300 0.155 0.000 2.641 166 Y HA 0.868 5.411 4.550 -0.012 0.000 0.333 166 Y C 0.350 176.121 175.900 -0.214 0.000 1.174 166 Y CA -0.322 57.756 58.100 -0.038 0.000 1.057 166 Y CB 1.054 39.362 38.460 -0.252 0.000 1.322 166 Y HN 1.946 nan 8.280 nan 0.000 0.457 167 G N 0.241 108.814 108.800 -0.379 0.000 2.637 167 G HA2 0.170 4.124 3.960 -0.011 0.000 0.112 167 G HA3 0.170 4.124 3.960 -0.011 0.000 0.112 167 G C -1.444 173.044 174.900 -0.687 0.000 1.181 167 G CA -0.776 44.078 45.100 -0.409 0.000 1.150 167 G HN 0.960 nan 8.290 nan 0.000 0.561 168 N N 1.270 119.992 118.700 0.036 0.000 1.361 168 N HA -0.138 4.596 4.740 -0.011 0.000 0.405 168 N C -0.244 175.290 175.510 0.039 0.000 1.165 168 N CA 0.968 54.045 53.050 0.045 0.000 0.746 168 N CB 0.129 38.663 38.487 0.078 0.000 0.945 168 N HN 0.358 nan 8.380 nan 0.000 0.560 169 K N 2.752 123.133 120.400 -0.033 0.000 2.270 169 K HA 0.167 4.480 4.320 -0.011 0.000 0.276 169 K C 0.198 176.734 176.600 -0.107 0.000 1.023 169 K CA -0.103 56.094 56.287 -0.151 0.000 0.955 169 K CB 0.602 32.986 32.500 -0.193 0.000 0.975 169 K HN 0.559 nan 8.250 nan 0.000 0.471 170 H N -0.445 118.539 119.070 -0.143 0.000 2.966 170 H HA 0.328 4.878 4.556 -0.011 0.000 0.330 170 H C -1.438 173.776 175.328 -0.190 0.000 1.292 170 H CA -1.164 54.823 56.048 -0.102 0.000 1.127 170 H CB 0.763 30.555 29.762 0.049 0.000 1.863 170 H HN 0.547 nan 8.280 nan 0.000 0.543 171 W N 0.960 122.502 121.300 0.403 0.000 2.573 171 W HA 0.552 5.205 4.660 -0.011 0.000 0.326 171 W C -0.258 176.478 176.519 0.362 0.000 1.049 171 W CA -0.884 56.667 57.345 0.344 0.000 1.220 171 W CB 1.628 31.225 29.460 0.229 0.000 1.373 171 W HN 0.307 nan 8.180 nan 0.000 0.507 172 I N 5.597 126.511 120.570 0.574 0.000 2.312 172 I HA 0.189 4.352 4.170 -0.011 0.000 0.291 172 I C -0.298 176.039 176.117 0.367 0.000 1.031 172 I CA -0.520 61.000 61.300 0.367 0.000 1.293 172 I CB 0.118 38.273 38.000 0.257 0.000 1.403 172 I HN 0.111 nan 8.210 nan 0.000 0.484 173 I N 6.822 127.590 120.570 0.331 0.000 2.378 173 I HA 0.288 4.451 4.170 -0.011 0.000 0.291 173 I C 0.100 176.354 176.117 0.229 0.000 0.992 173 I CA -0.693 60.758 61.300 0.252 0.000 1.154 173 I CB 1.605 39.705 38.000 0.166 0.000 1.315 173 I HN 0.572 nan 8.210 nan 0.000 0.448 174 K N 5.370 125.818 120.400 0.080 0.000 2.234 174 K HA 0.257 4.571 4.320 -0.011 0.000 0.277 174 K C -0.345 176.079 176.600 -0.293 0.000 1.038 174 K CA -0.368 55.735 56.287 -0.307 0.000 0.888 174 K CB 0.924 33.325 32.500 -0.165 0.000 1.091 174 K HN 0.521 nan 8.250 nan 0.000 0.467 175 N N 0.808 119.281 118.700 -0.379 0.000 2.530 175 N HA 0.210 4.944 4.740 -0.011 0.000 0.283 175 N C -0.733 174.510 175.510 -0.445 0.000 1.238 175 N CA -0.520 52.253 53.050 -0.462 0.000 0.971 175 N CB 1.449 39.522 38.487 -0.691 0.000 1.195 175 N HN 0.520 nan 8.380 nan 0.000 0.583 176 S N -0.320 115.053 115.700 -0.545 0.000 2.668 176 S HA 0.288 4.752 4.470 -0.011 0.000 0.244 176 S C -0.549 173.896 174.600 -0.260 0.000 1.140 176 S CA -0.679 57.230 58.200 -0.484 0.000 1.134 176 S CB -0.539 62.235 63.200 -0.711 0.000 0.954 176 S HN 0.536 nan 8.310 nan 0.000 0.490 177 W N 2.056 123.139 121.300 -0.360 0.000 2.926 177 W HA 0.612 5.277 4.660 0.009 0.000 0.419 177 W C 1.063 177.500 176.519 -0.137 0.000 0.993 177 W CA -0.451 56.706 57.345 -0.314 0.000 2.025 177 W CB -0.296 28.856 29.460 -0.514 0.000 1.152 177 W HN 0.768 nan 8.180 nan 0.000 0.659 178 G N 0.814 109.656 108.800 0.070 0.000 2.746 178 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.685 178 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.685 178 G C 0.581 175.562 174.900 0.135 0.000 1.350 178 G CA -0.366 44.780 45.100 0.078 0.000 0.837 178 G HN 0.217 nan 8.290 nan 0.000 0.564 179 E N -0.173 120.090 120.200 0.104 0.000 2.358 179 E HA -0.039 4.304 4.350 -0.011 0.000 0.195 179 E C 2.620 179.295 176.600 0.125 0.000 1.010 179 E CA 1.064 57.533 56.400 0.115 0.000 0.856 179 E CB 0.013 29.767 29.700 0.089 0.000 0.795 179 E HN 0.691 nan 8.360 nan 0.000 0.504 180 S N 0.057 115.834 115.700 0.127 0.000 2.522 180 S HA -0.111 4.352 4.470 -0.011 0.000 0.227 180 S C 0.324 175.005 174.600 0.136 0.000 0.986 180 S CA -0.307 57.955 58.200 0.104 0.000 0.929 180 S CB -0.145 63.105 63.200 0.084 0.000 0.769 180 S HN 0.344 nan 8.310 nan 0.000 0.529 181 W N 1.937 123.260 121.300 0.038 0.000 2.381 181 W HA 0.538 5.188 4.660 -0.016 0.000 0.329 181 W C 0.973 177.526 176.519 0.058 0.000 1.157 181 W CA 0.716 58.093 57.345 0.054 0.000 1.240 181 W CB 0.676 30.219 29.460 0.138 0.000 1.199 181 W HN 0.507 nan 8.180 nan 0.000 0.579 182 G N 3.443 111.478 108.800 -1.275 0.000 2.614 182 G HA2 -0.420 3.533 3.960 -0.011 0.000 0.303 182 G HA3 -0.420 3.533 3.960 -0.011 0.000 0.303 182 G C -0.089 174.614 174.900 -0.327 0.000 1.270 182 G CA 0.536 45.013 45.100 -1.039 0.000 0.988 182 G HN 0.952 nan 8.290 nan 0.000 0.551 183 N N 1.049 119.701 118.700 -0.079 0.000 2.949 183 N HA 0.372 5.105 4.740 -0.011 0.000 0.243 183 N C 0.248 175.830 175.510 0.121 0.000 1.113 183 N CA 0.020 53.085 53.050 0.025 0.000 0.980 183 N CB -0.414 38.133 38.487 0.100 0.000 1.256 183 N HN 0.638 nan 8.380 nan 0.000 0.508 184 K N 1.733 122.187 120.400 0.090 0.000 3.071 184 K HA -0.218 4.095 4.320 -0.011 0.000 0.265 184 K C 0.687 177.420 176.600 0.223 0.000 1.060 184 K CA 0.547 56.923 56.287 0.149 0.000 0.767 184 K CB -1.608 30.985 32.500 0.154 0.000 1.241 184 K HN 0.902 nan 8.250 nan 0.000 0.486 185 G N -1.612 107.308 108.800 0.199 0.000 2.175 185 G HA2 -0.332 3.621 3.960 -0.011 0.000 0.244 185 G HA3 -0.332 3.621 3.960 -0.011 0.000 0.244 185 G C -0.183 174.746 174.900 0.048 0.000 0.982 185 G CA 0.425 45.628 45.100 0.173 0.000 0.641 185 G HN 0.307 nan 8.290 nan 0.000 0.527 186 Y N -0.590 119.811 120.300 0.169 0.000 2.587 186 Y HA 0.824 5.368 4.550 -0.010 0.000 0.337 186 Y C 0.395 176.306 175.900 0.018 0.000 1.065 186 Y CA -0.847 57.326 58.100 0.122 0.000 1.126 186 Y CB 1.912 40.414 38.460 0.071 0.000 1.279 186 Y HN 0.264 nan 8.280 nan 0.000 0.489 187 I N 1.959 122.593 120.570 0.107 0.000 2.752 187 I HA 0.407 4.571 4.170 -0.011 0.000 0.295 187 I C -1.952 174.080 176.117 -0.142 0.000 1.219 187 I CA -0.792 60.286 61.300 -0.370 0.000 1.030 187 I CB 1.582 39.169 38.000 -0.688 0.000 1.259 187 I HN 0.466 nan 8.210 nan 0.000 0.423 188 L N 7.528 128.646 121.223 -0.174 0.000 2.265 188 L HA 0.511 4.844 4.340 -0.011 0.000 0.289 188 L C -0.515 176.415 176.870 0.101 0.000 1.033 188 L CA -0.347 54.470 54.840 -0.038 0.000 0.814 188 L CB 1.357 43.285 42.059 -0.218 0.000 1.203 188 L HN 0.533 nan 8.230 nan 0.000 0.423 189 M N 2.649 122.409 119.600 0.266 0.000 2.336 189 M HA 0.483 4.956 4.480 -0.011 0.000 0.342 189 M C 0.326 176.872 176.300 0.411 0.000 1.128 189 M CA -0.607 54.920 55.300 0.378 0.000 1.016 189 M CB 2.025 34.871 32.600 0.411 0.000 1.665 189 M HN 0.657 nan 8.290 nan 0.000 0.445 190 A N 3.111 126.132 122.820 0.335 0.000 2.580 190 A HA 0.093 4.406 4.320 -0.011 0.000 0.244 190 A C -0.014 177.724 177.584 0.256 0.000 1.045 190 A CA 0.545 52.725 52.037 0.238 0.000 0.761 190 A CB -0.048 19.053 19.000 0.168 0.000 0.962 190 A HN 0.898 nan 8.150 nan 0.000 0.512 191 R N 2.588 123.122 120.500 0.057 0.000 2.514 191 R HA 0.394 4.728 4.340 -0.011 0.000 0.301 191 R C -0.264 176.010 176.300 -0.043 0.000 0.962 191 R CA -0.460 55.572 56.100 -0.114 0.000 0.882 191 R CB 0.446 30.286 30.300 -0.767 0.000 1.143 191 R HN 0.836 nan 8.270 nan 0.000 0.452 192 N N 1.901 120.635 118.700 0.056 0.000 2.776 192 N HA -0.185 4.548 4.740 -0.011 0.000 0.249 192 N C -1.015 174.524 175.510 0.048 0.000 1.111 192 N CA 1.255 54.328 53.050 0.038 0.000 0.711 192 N CB -0.814 37.651 38.487 -0.037 0.000 1.065 192 N HN 0.667 nan 8.380 nan 0.000 0.556 193 K N 1.192 121.642 120.400 0.083 0.000 3.082 193 K HA 0.302 4.615 4.320 -0.011 0.000 0.203 193 K C -0.248 176.398 176.600 0.078 0.000 1.177 193 K CA -0.232 56.096 56.287 0.069 0.000 1.041 193 K CB -0.228 32.315 32.500 0.071 0.000 1.312 193 K HN 0.337 nan 8.250 nan 0.000 0.526 199 A N 0.326 123.233 122.820 0.145 0.000 2.566 199 A HA 0.291 4.604 4.320 -0.011 0.000 0.245 199 A C 1.548 179.222 177.584 0.151 0.000 1.056 199 A CA 0.895 53.018 52.037 0.144 0.000 0.757 199 A CB -0.472 18.628 19.000 0.168 0.000 0.979 199 A HN 1.123 nan 8.150 nan 0.000 0.508 200 c N 0.733 119.410 118.600 0.128 0.000 4.320 200 c HA -0.161 4.403 4.570 -0.011 0.000 0.281 200 c C 1.719 175.844 174.090 0.058 0.000 1.432 200 c CA 0.805 57.199 56.329 0.110 0.000 1.884 200 c CB -2.244 40.363 42.510 0.162 0.000 1.378 200 c HN 2.867 nan 8.230 nan 0.000 0.771 201 G N -0.466 108.366 108.800 0.054 0.000 2.198 201 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.260 201 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.260 201 G C 0.506 175.404 174.900 -0.003 0.000 1.025 201 G CA 0.536 45.652 45.100 0.026 0.000 0.769 201 G HN 1.084 nan 8.290 nan 0.000 0.507 202 I N 0.201 120.768 120.570 -0.005 0.000 2.300 202 I HA 0.027 4.190 4.170 -0.011 0.000 0.252 202 I C 2.405 178.430 176.117 -0.154 0.000 1.119 202 I CA 2.837 64.080 61.300 -0.096 0.000 1.384 202 I CB 0.063 37.983 38.000 -0.134 0.000 1.062 202 I HN 0.604 nan 8.210 nan 0.000 0.426 203 A N -0.801 121.968 122.820 -0.086 0.000 2.500 203 A HA 0.232 4.545 4.320 -0.011 0.000 0.267 203 A C 1.441 179.004 177.584 -0.035 0.000 1.290 203 A CA -0.124 51.866 52.037 -0.079 0.000 0.928 203 A CB -0.534 18.448 19.000 -0.031 0.000 1.066 203 A HN 0.381 nan 8.150 nan 0.000 0.516 204 N N -0.538 118.145 118.700 -0.028 0.000 2.416 204 N HA 0.085 4.818 4.740 -0.011 0.000 0.177 204 N C -0.069 175.426 175.510 -0.024 0.000 1.036 204 N CA 0.765 53.806 53.050 -0.016 0.000 0.901 204 N CB 0.317 38.800 38.487 -0.006 0.000 0.976 204 N HN 0.361 nan 8.380 nan 0.000 0.444 205 L N 0.066 121.270 121.223 -0.031 0.000 2.613 205 L HA 0.487 4.820 4.340 -0.011 0.000 0.275 205 L C -1.025 175.829 176.870 -0.026 0.000 1.453 205 L CA -0.326 54.495 54.840 -0.032 0.000 0.725 205 L CB 0.355 42.404 42.059 -0.017 0.000 1.013 205 L HN -0.134 nan 8.230 nan 0.000 0.520 206 A N 0.668 123.475 122.820 -0.021 0.000 2.306 206 A HA 0.937 5.250 4.320 -0.011 0.000 0.314 206 A C -0.096 177.513 177.584 0.043 0.000 1.164 206 A CA 0.252 52.291 52.037 0.003 0.000 0.822 206 A CB 0.941 19.928 19.000 -0.021 0.000 1.130 206 A HN 0.582 nan 8.150 nan 0.000 0.496 207 S N 0.142 115.903 115.700 0.102 0.000 2.588 207 S HA 0.850 5.313 4.470 -0.011 0.000 0.269 207 S C -0.868 173.848 174.600 0.194 0.000 1.157 207 S CA -0.668 57.587 58.200 0.093 0.000 0.824 207 S CB 1.106 64.375 63.200 0.114 0.000 1.126 207 S HN 1.770 nan 8.310 nan 0.000 0.464 208 F N -1.542 118.414 119.950 0.010 0.000 2.631 208 F HA 0.918 5.438 4.527 -0.012 0.000 0.308 208 F C -3.287 172.243 175.800 -0.450 0.000 1.097 208 F CA -2.334 55.548 58.000 -0.196 0.000 0.952 208 F CB 1.182 40.123 39.000 -0.099 0.000 1.307 208 F HN 0.492 nan 8.300 nan 0.000 0.450 209 P HA 0.352 nan 4.420 nan 0.000 0.279 209 P C -1.633 175.636 177.300 -0.052 0.000 1.252 209 P CA -0.457 62.326 63.100 -0.529 0.000 0.811 209 P CB 1.993 33.274 31.700 -0.698 0.000 1.035 210 K N 1.675 122.041 120.400 -0.057 0.000 2.207 210 K HA 0.575 4.888 4.320 -0.011 0.000 0.255 210 K C 0.278 176.876 176.600 -0.004 0.000 0.941 210 K CA -0.545 55.755 56.287 0.022 0.000 0.825 210 K CB 1.742 34.240 32.500 -0.004 0.000 1.119 210 K HN 0.452 nan 8.250 nan 0.000 0.430 211 M N 0.000 119.605 119.600 0.009 0.000 2.572 211 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 211 M CA 0.000 55.301 55.300 0.001 0.000 0.988 211 M CB 0.000 32.600 32.600 0.001 0.000 1.302 211 M HN 0.000 nan 8.290 nan 0.000 0.411