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 1nks_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIGIVTGIP GVGKSTVLAK VKEILDNQGI NNKIINYGDF MLATALKLGY DATA SEQUENCE AKDRDEMRKL SVEKQKKLQI DAAKGIAEEA RAGGEGYLFI DTHAVIRTPS DATA SEQUENCE GYLPGLPSYV ITEINPSVIF LLEADPKIIL SRQKRDTTRN RNDYSDESVI DATA SEQUENCE LETINFARYA ATASAVLAGS TVKVIVNVEG DPSIAANEII RSMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 3.626 124.067 120.400 0.068 0.000 2.292 2 K HA 0.419 4.739 4.320 -0.000 0.000 0.290 2 K C -1.049 175.505 176.600 -0.077 0.000 1.083 2 K CA -0.138 56.172 56.287 0.037 0.000 0.918 2 K CB 0.129 32.706 32.500 0.129 0.000 1.089 2 K HN 0.460 nan 8.250 nan 0.000 0.473 3 I N 1.804 122.312 120.570 -0.104 0.000 2.428 3 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 3 I C 0.870 176.876 176.117 -0.185 0.000 1.019 3 I CA -0.129 61.079 61.300 -0.154 0.000 1.351 3 I CB 1.547 39.494 38.000 -0.087 0.000 1.412 3 I HN 0.486 nan 8.210 nan 0.000 0.513 4 G N 6.695 115.356 108.800 -0.232 0.000 2.666 4 G HA2 0.664 4.624 3.960 -0.000 0.000 0.303 4 G HA3 0.664 4.624 3.960 -0.000 0.000 0.303 4 G C -0.833 174.123 174.900 0.093 0.000 1.412 4 G CA -0.450 44.607 45.100 -0.071 0.000 0.979 4 G HN 0.359 nan 8.290 nan 0.000 0.507 5 I N 2.636 123.268 120.570 0.104 0.000 2.336 5 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 5 I C -0.253 176.032 176.117 0.281 0.000 0.991 5 I CA -0.745 60.636 61.300 0.135 0.000 1.227 5 I CB 1.543 39.559 38.000 0.027 0.000 1.366 5 I HN 0.019 nan 8.210 nan 0.000 0.466 6 V N 6.064 126.135 119.914 0.260 0.000 2.328 6 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 6 V C 0.566 176.706 176.094 0.076 0.000 1.021 6 V CA -0.403 62.031 62.300 0.223 0.000 0.838 6 V CB 1.420 33.323 31.823 0.134 0.000 0.999 6 V HN 0.927 nan 8.190 nan 0.000 0.447 7 T N 1.667 116.256 114.554 0.058 0.000 2.949 7 T HA 0.959 5.309 4.350 -0.000 0.000 0.287 7 T C -0.047 174.622 174.700 -0.051 0.000 1.034 7 T CA -0.351 61.729 62.100 -0.035 0.000 1.018 7 T CB 2.217 71.079 68.868 -0.010 0.000 1.135 7 T HN 1.185 nan 8.240 nan 0.000 0.532 8 G N 0.560 109.297 108.800 -0.106 0.000 2.442 8 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 8 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 8 G C -0.842 174.022 174.900 -0.060 0.000 1.564 8 G CA -0.724 44.335 45.100 -0.068 0.000 0.828 8 G HN 1.208 nan 8.290 nan 0.000 0.571 9 I N -0.697 119.871 120.570 -0.003 0.000 2.764 9 I HA 0.600 4.770 4.170 -0.000 0.000 0.294 9 I C -2.288 173.820 176.117 -0.015 0.000 1.045 9 I CA -2.343 58.992 61.300 0.057 0.000 1.340 9 I CB 0.991 39.041 38.000 0.083 0.000 1.436 9 I HN 0.137 nan 8.210 nan 0.000 0.567 10 P HA 0.140 nan 4.420 nan 0.000 0.263 10 P C 0.629 177.841 177.300 -0.146 0.000 1.195 10 P CA 0.779 63.854 63.100 -0.041 0.000 0.762 10 P CB 0.616 32.312 31.700 -0.006 0.000 0.799 11 G N 1.935 110.679 108.800 -0.093 0.000 2.184 11 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 11 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 11 G C 0.571 175.425 174.900 -0.077 0.000 0.995 11 G CA 0.113 45.154 45.100 -0.097 0.000 0.651 11 G HN 0.559 nan 8.290 nan 0.000 0.511 12 V N -1.799 118.073 119.914 -0.070 0.000 3.506 12 V HA 0.587 4.707 4.120 -0.000 0.000 0.263 12 V C 1.740 177.800 176.094 -0.056 0.000 1.203 12 V CA 1.481 63.746 62.300 -0.059 0.000 1.133 12 V CB 0.074 31.865 31.823 -0.053 0.000 0.802 12 V HN 2.246 nan 8.190 nan 0.000 0.459 13 G N 0.788 109.554 108.800 -0.057 0.000 2.215 13 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.198 13 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.198 13 G C 0.535 175.397 174.900 -0.065 0.000 1.047 13 G CA 0.473 45.540 45.100 -0.054 0.000 0.747 13 G HN 0.547 nan 8.290 nan 0.000 0.495 14 K N 0.536 120.895 120.400 -0.068 0.000 2.032 14 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 14 K C 2.914 179.470 176.600 -0.074 0.000 1.048 14 K CA 2.428 58.667 56.287 -0.080 0.000 0.927 14 K CB -0.174 32.272 32.500 -0.090 0.000 0.712 14 K HN 0.664 nan 8.250 nan 0.000 0.441 15 S N -0.345 115.323 115.700 -0.053 0.000 2.345 15 S HA -0.130 4.340 4.470 -0.000 0.000 0.220 15 S C 2.023 176.592 174.600 -0.052 0.000 1.031 15 S CA 1.629 59.804 58.200 -0.042 0.000 0.996 15 S CB -0.918 62.269 63.200 -0.021 0.000 0.882 15 S HN 0.270 nan 8.310 nan 0.000 0.445 16 T N 2.969 117.493 114.554 -0.050 0.000 2.597 16 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 16 T C 1.945 176.601 174.700 -0.073 0.000 1.053 16 T CA 1.885 63.953 62.100 -0.053 0.000 1.165 16 T CB -1.004 67.834 68.868 -0.049 0.000 0.863 16 T HN 0.282 nan 8.240 nan 0.000 0.427 17 V N 1.319 121.180 119.914 -0.090 0.000 2.332 17 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 17 V C 2.516 178.516 176.094 -0.157 0.000 1.055 17 V CA 1.516 63.742 62.300 -0.123 0.000 1.038 17 V CB -0.750 30.991 31.823 -0.137 0.000 0.651 17 V HN 0.387 nan 8.190 nan 0.000 0.450 18 L N -0.180 120.957 121.223 -0.143 0.000 2.141 18 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 18 L C 2.645 179.432 176.870 -0.137 0.000 1.094 18 L CA 1.292 56.031 54.840 -0.169 0.000 0.763 18 L CB -0.634 41.357 42.059 -0.113 0.000 0.908 18 L HN 0.342 nan 8.230 nan 0.000 0.437 19 A N -0.065 122.700 122.820 -0.091 0.000 1.877 19 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 19 A C 2.283 179.821 177.584 -0.078 0.000 1.186 19 A CA 1.907 53.905 52.037 -0.066 0.000 0.620 19 A CB -0.404 18.569 19.000 -0.045 0.000 0.822 19 A HN 0.209 nan 8.150 nan 0.000 0.443 20 K N -0.291 120.055 120.400 -0.091 0.000 2.211 20 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 20 K C 1.574 178.104 176.600 -0.115 0.000 1.047 20 K CA 1.444 57.677 56.287 -0.090 0.000 0.935 20 K CB -0.393 32.055 32.500 -0.086 0.000 0.728 20 K HN 0.252 nan 8.250 nan 0.000 0.452 21 V N 0.581 120.390 119.914 -0.175 0.000 2.453 21 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 21 V C 2.321 178.324 176.094 -0.151 0.000 1.048 21 V CA 1.615 63.774 62.300 -0.234 0.000 1.049 21 V CB -0.373 31.164 31.823 -0.476 0.000 0.672 21 V HN 0.338 nan 8.190 nan 0.000 0.457 22 K N 0.180 120.512 120.400 -0.114 0.000 2.025 22 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 22 K C 2.219 178.805 176.600 -0.023 0.000 1.049 22 K CA 1.779 58.042 56.287 -0.040 0.000 0.933 22 K CB -0.035 32.451 32.500 -0.023 0.000 0.714 22 K HN 0.562 nan 8.250 nan 0.000 0.438 23 E N 0.827 121.006 120.200 -0.035 0.000 2.021 23 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 23 E C 1.964 178.553 176.600 -0.019 0.000 1.015 23 E CA 1.934 58.320 56.400 -0.024 0.000 0.824 23 E CB -0.154 29.527 29.700 -0.031 0.000 0.762 23 E HN 0.308 nan 8.360 nan 0.000 0.454 24 I N 0.571 121.124 120.570 -0.028 0.000 2.423 24 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 24 I C 2.240 178.360 176.117 0.005 0.000 1.151 24 I CA 0.856 62.147 61.300 -0.016 0.000 1.421 24 I CB -0.173 37.810 38.000 -0.029 0.000 1.079 24 I HN 0.249 nan 8.210 nan 0.000 0.431 25 L N -0.391 120.841 121.223 0.014 0.000 2.354 25 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 25 L C 1.952 178.840 176.870 0.029 0.000 1.091 25 L CA 0.560 55.428 54.840 0.046 0.000 0.828 25 L CB -0.303 41.816 42.059 0.101 0.000 0.973 25 L HN 0.113 nan 8.230 nan 0.000 0.461 26 D N 0.157 120.568 120.400 0.018 0.000 2.103 26 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 26 D C 1.754 178.058 176.300 0.007 0.000 0.978 26 D CA 1.001 55.009 54.000 0.013 0.000 0.829 26 D CB -0.118 40.687 40.800 0.010 0.000 0.981 26 D HN 0.152 nan 8.370 nan 0.000 0.464 27 N N 0.711 119.414 118.700 0.004 0.000 2.443 27 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 27 N C 0.843 176.356 175.510 0.004 0.000 1.037 27 N CA 0.583 53.634 53.050 0.002 0.000 0.896 27 N CB -0.029 38.458 38.487 -0.001 0.000 0.959 27 N HN 0.484 nan 8.380 nan 0.000 0.442 28 Q N -1.289 118.515 119.800 0.007 0.000 2.172 28 Q HA 0.360 4.700 4.340 -0.000 0.000 0.217 28 Q C 0.639 176.639 176.000 0.001 0.000 0.832 28 Q CA 0.067 55.874 55.803 0.007 0.000 1.010 28 Q CB 0.479 29.225 28.738 0.013 0.000 1.133 28 Q HN 0.099 nan 8.270 nan 0.000 0.489 29 G N 1.940 110.740 108.800 -0.000 0.000 2.283 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 29 G C 0.042 174.932 174.900 -0.016 0.000 1.029 29 G CA 0.073 45.170 45.100 -0.005 0.000 0.840 29 G HN 0.416 nan 8.290 nan 0.000 0.505 30 I N 0.028 120.588 120.570 -0.017 0.000 2.365 30 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 30 I C 0.662 176.755 176.117 -0.041 0.000 1.004 30 I CA -1.070 60.197 61.300 -0.054 0.000 1.311 30 I CB 1.109 39.059 38.000 -0.083 0.000 1.401 30 I HN 0.096 nan 8.210 nan 0.000 0.491 31 N N 6.048 124.707 118.700 -0.067 0.000 2.440 31 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 31 N C -0.817 174.691 175.510 -0.003 0.000 1.239 31 N CA 0.245 53.276 53.050 -0.032 0.000 0.909 31 N CB -0.040 38.425 38.487 -0.038 0.000 1.066 31 N HN 0.780 nan 8.380 nan 0.000 0.474 32 N N 0.733 119.469 118.700 0.060 0.000 2.324 32 N HA 0.326 5.066 4.740 -0.000 0.000 0.285 32 N C -1.537 174.056 175.510 0.138 0.000 1.076 32 N CA -0.970 52.165 53.050 0.142 0.000 0.864 32 N CB 1.768 40.396 38.487 0.235 0.000 1.632 32 N HN 0.276 nan 8.380 nan 0.000 0.478 33 K N 1.979 122.471 120.400 0.154 0.000 2.259 33 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 33 K C -1.266 175.444 176.600 0.185 0.000 0.942 33 K CA -0.888 55.477 56.287 0.131 0.000 0.816 33 K CB 1.301 33.853 32.500 0.086 0.000 1.155 33 K HN 0.633 nan 8.250 nan 0.000 0.428 34 I N 5.505 126.168 120.570 0.155 0.000 2.448 34 I HA 0.311 4.481 4.170 -0.000 0.000 0.281 34 I C -0.622 175.564 176.117 0.114 0.000 1.027 34 I CA -0.569 60.830 61.300 0.164 0.000 1.111 34 I CB 1.353 39.428 38.000 0.125 0.000 1.236 34 I HN 0.436 nan 8.210 nan 0.000 0.452 35 I N 5.853 126.475 120.570 0.088 0.000 2.359 35 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 35 I C 0.075 176.222 176.117 0.050 0.000 0.987 35 I CA -0.549 60.773 61.300 0.036 0.000 1.225 35 I CB 1.527 39.447 38.000 -0.133 0.000 1.366 35 I HN 0.550 nan 8.210 nan 0.000 0.466 36 N N 5.231 123.990 118.700 0.099 0.000 2.426 36 N HA 0.056 4.796 4.740 -0.000 0.000 0.275 36 N C 0.324 175.922 175.510 0.148 0.000 1.019 36 N CA -0.087 53.044 53.050 0.134 0.000 0.941 36 N CB 1.178 39.750 38.487 0.142 0.000 1.123 36 N HN 0.550 nan 8.380 nan 0.000 0.486 37 Y N 3.666 123.999 120.300 0.055 0.000 2.145 37 Y HA -0.012 4.538 4.550 -0.000 0.000 0.286 37 Y C 2.148 178.133 175.900 0.143 0.000 1.145 37 Y CA 2.436 60.564 58.100 0.047 0.000 1.148 37 Y CB -0.400 38.096 38.460 0.060 0.000 0.981 37 Y HN 0.728 nan 8.280 nan 0.000 0.507 38 G N -0.312 108.697 108.800 0.347 0.000 2.440 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 38 G C 1.320 176.341 174.900 0.201 0.000 1.154 38 G CA 1.290 46.549 45.100 0.266 0.000 0.767 38 G HN 0.373 nan 8.290 nan 0.000 0.552 39 D N 0.478 121.007 120.400 0.214 0.000 2.123 39 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 39 D C 2.111 178.533 176.300 0.203 0.000 0.992 39 D CA 0.705 54.820 54.000 0.191 0.000 0.833 39 D CB -0.391 40.536 40.800 0.212 0.000 0.954 39 D HN 0.319 nan 8.370 nan 0.000 0.455 40 F N 0.341 120.258 119.950 -0.056 0.000 2.234 40 F HA 0.027 4.554 4.527 0.000 0.000 0.299 40 F C 2.476 178.226 175.800 -0.083 0.000 1.087 40 F CA 0.508 58.447 58.000 -0.102 0.000 1.340 40 F CB -0.544 38.338 39.000 -0.196 0.000 1.031 40 F HN -0.081 nan 8.300 nan 0.000 0.500 41 M N -1.079 118.601 119.600 0.133 0.000 2.067 41 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 41 M C 2.233 178.578 176.300 0.075 0.000 1.069 41 M CA 1.291 56.656 55.300 0.109 0.000 1.117 41 M CB -0.652 32.051 32.600 0.173 0.000 1.334 41 M HN 0.111 nan 8.290 nan 0.000 0.407 42 L N 0.681 121.950 121.223 0.076 0.000 2.013 42 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 42 L C 2.585 179.453 176.870 -0.003 0.000 1.073 42 L CA 2.305 57.172 54.840 0.044 0.000 0.753 42 L CB -1.258 40.831 42.059 0.048 0.000 0.890 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 A N -1.610 121.187 122.820 -0.038 0.000 1.849 43 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 43 A C 2.265 179.799 177.584 -0.084 0.000 1.202 43 A CA 2.885 54.868 52.037 -0.090 0.000 0.629 43 A CB -1.368 17.524 19.000 -0.181 0.000 0.834 43 A HN 0.502 nan 8.150 nan 0.000 0.447 44 T N 0.383 114.892 114.554 -0.075 0.000 2.720 44 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 44 T C 2.168 176.789 174.700 -0.133 0.000 1.037 44 T CA 1.836 63.880 62.100 -0.093 0.000 1.144 44 T CB -0.575 68.256 68.868 -0.063 0.000 0.864 44 T HN 0.658 nan 8.240 nan 0.000 0.444 45 A N 1.477 124.248 122.820 -0.081 0.000 1.877 45 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 45 A C 2.230 179.764 177.584 -0.082 0.000 1.186 45 A CA 1.168 53.157 52.037 -0.080 0.000 0.620 45 A CB -0.861 18.170 19.000 0.052 0.000 0.822 45 A HN 0.321 nan 8.150 nan 0.000 0.443 46 L N 0.094 121.289 121.223 -0.045 0.000 1.990 46 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 46 L C 2.291 179.127 176.870 -0.058 0.000 1.072 46 L CA 2.086 56.907 54.840 -0.033 0.000 0.755 46 L CB -0.923 41.118 42.059 -0.031 0.000 0.889 46 L HN 0.382 nan 8.230 nan 0.000 0.432 47 K N -0.893 119.457 120.400 -0.084 0.000 2.360 47 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 47 K C 1.717 178.245 176.600 -0.120 0.000 1.046 47 K CA 0.765 56.998 56.287 -0.090 0.000 0.945 47 K CB -0.025 32.419 32.500 -0.094 0.000 0.750 47 K HN 0.348 nan 8.250 nan 0.000 0.464 48 L N -1.530 119.576 121.223 -0.195 0.000 2.638 48 L HA 0.193 4.533 4.340 -0.000 0.000 0.232 48 L C 1.119 177.918 176.870 -0.119 0.000 1.099 48 L CA 0.252 54.932 54.840 -0.267 0.000 0.883 48 L CB 0.555 42.208 42.059 -0.676 0.000 1.136 48 L HN 0.284 nan 8.230 nan 0.000 0.492 49 G N -0.866 107.914 108.800 -0.032 0.000 2.141 49 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.231 49 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.231 49 G C 0.493 175.534 174.900 0.235 0.000 0.984 49 G CA 0.106 45.261 45.100 0.091 0.000 0.660 49 G HN 0.140 nan 8.290 nan 0.000 0.525 50 Y N 0.069 120.372 120.300 0.006 0.000 2.220 50 Y HA 0.532 5.082 4.550 -0.000 0.000 0.291 50 Y C 1.786 177.692 175.900 0.010 0.000 1.129 50 Y CA 0.872 58.977 58.100 0.008 0.000 1.161 50 Y CB -0.255 38.213 38.460 0.013 0.000 0.997 50 Y HN 0.942 nan 8.280 nan 0.000 0.522 51 A N -1.011 121.914 122.820 0.175 0.000 2.612 51 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 51 A C 0.458 178.080 177.584 0.064 0.000 1.075 51 A CA -0.688 51.410 52.037 0.101 0.000 0.680 51 A CB 1.251 20.311 19.000 0.101 0.000 1.279 51 A HN -0.092 nan 8.150 nan 0.000 0.411 52 K N 0.331 120.760 120.400 0.047 0.000 2.313 52 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 52 K C -0.245 176.374 176.600 0.031 0.000 1.061 52 K CA 0.986 57.293 56.287 0.033 0.000 0.980 52 K CB 0.514 33.030 32.500 0.026 0.000 0.888 52 K HN 0.907 nan 8.250 nan 0.000 0.502 53 D N -0.300 120.122 120.400 0.036 0.000 2.547 53 D HA 0.091 4.731 4.640 -0.000 0.000 0.231 53 D C 0.818 177.145 176.300 0.045 0.000 1.099 53 D CA -0.565 53.457 54.000 0.036 0.000 0.901 53 D CB 1.619 42.437 40.800 0.030 0.000 1.478 53 D HN -0.117 nan 8.370 nan 0.000 0.471 54 R N 0.661 121.191 120.500 0.049 0.000 2.105 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 54 R C -0.050 176.281 176.300 0.052 0.000 1.135 54 R CA 1.272 57.408 56.100 0.060 0.000 0.967 54 R CB -0.580 29.763 30.300 0.072 0.000 0.861 54 R HN 0.230 nan 8.270 nan 0.000 0.442 55 D N 0.561 120.988 120.400 0.044 0.000 2.358 55 D HA -0.052 4.588 4.640 -0.000 0.000 0.241 55 D C 1.004 177.321 176.300 0.029 0.000 1.094 55 D CA 0.694 54.716 54.000 0.037 0.000 0.907 55 D CB 0.263 41.085 40.800 0.036 0.000 0.893 55 D HN 0.551 nan 8.370 nan 0.000 0.528 56 E N -0.826 119.393 120.200 0.032 0.000 2.541 56 E HA 0.111 4.461 4.350 -0.000 0.000 0.219 56 E C 1.575 178.195 176.600 0.032 0.000 0.922 56 E CA -0.132 56.285 56.400 0.027 0.000 1.095 56 E CB 0.314 30.033 29.700 0.031 0.000 1.112 56 E HN 0.125 nan 8.360 nan 0.000 0.516 57 M N 0.908 120.535 119.600 0.045 0.000 2.254 57 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 57 M C 2.294 178.620 176.300 0.043 0.000 1.066 57 M CA 1.262 56.599 55.300 0.061 0.000 1.123 57 M CB -0.043 32.605 32.600 0.080 0.000 1.388 57 M HN 0.031 nan 8.290 nan 0.000 0.425 58 R N -0.253 120.260 120.500 0.023 0.000 2.307 58 R HA -0.078 4.262 4.340 -0.000 0.000 0.199 58 R C 1.264 177.557 176.300 -0.011 0.000 1.000 58 R CA 1.082 57.183 56.100 0.001 0.000 1.023 58 R CB -0.063 30.226 30.300 -0.017 0.000 0.908 58 R HN 0.083 nan 8.270 nan 0.000 0.473 59 K N 0.412 120.808 120.400 -0.006 0.000 2.393 59 K HA 0.251 4.571 4.320 -0.000 0.000 0.193 59 K C 0.149 176.736 176.600 -0.022 0.000 1.026 59 K CA -0.011 56.265 56.287 -0.018 0.000 1.064 59 K CB 0.315 32.807 32.500 -0.014 0.000 0.833 59 K HN 0.095 nan 8.250 nan 0.000 0.521 60 L N 1.499 122.715 121.223 -0.012 0.000 2.473 60 L HA 0.045 4.385 4.340 -0.000 0.000 0.268 60 L C 0.682 177.531 176.870 -0.036 0.000 1.215 60 L CA -0.409 54.414 54.840 -0.028 0.000 0.823 60 L CB 0.508 42.559 42.059 -0.014 0.000 1.099 60 L HN 0.160 nan 8.230 nan 0.000 0.483 61 S N 0.544 116.207 115.700 -0.061 0.000 2.563 61 S HA 0.031 4.501 4.470 -0.000 0.000 0.284 61 S C 1.162 175.744 174.600 -0.031 0.000 1.331 61 S CA -0.833 57.336 58.200 -0.053 0.000 1.047 61 S CB 1.125 64.281 63.200 -0.073 0.000 0.859 61 S HN 0.364 nan 8.310 nan 0.000 0.514 62 V N 2.730 122.635 119.914 -0.015 0.000 2.380 62 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 62 V C 2.720 178.825 176.094 0.019 0.000 1.063 62 V CA 2.312 64.618 62.300 0.010 0.000 1.055 62 V CB -1.122 30.709 31.823 0.013 0.000 0.657 62 V HN 0.961 nan 8.190 nan 0.000 0.455 63 E N 0.611 120.809 120.200 -0.003 0.000 2.106 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 63 E C 1.998 178.600 176.600 0.003 0.000 0.984 63 E CA 1.066 57.464 56.400 -0.004 0.000 0.806 63 E CB -0.431 29.257 29.700 -0.020 0.000 0.750 63 E HN 0.590 nan 8.360 nan 0.000 0.458 64 K N 0.841 121.223 120.400 -0.031 0.000 2.062 64 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 64 K C 2.352 179.021 176.600 0.116 0.000 1.051 64 K CA 0.948 57.230 56.287 -0.008 0.000 0.941 64 K CB -0.124 32.225 32.500 -0.251 0.000 0.719 64 K HN 0.197 nan 8.250 nan 0.000 0.440 65 Q N 1.076 120.925 119.800 0.082 0.000 2.135 65 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 65 Q C 1.968 178.056 176.000 0.147 0.000 0.981 65 Q CA 1.420 57.294 55.803 0.119 0.000 0.856 65 Q CB -0.149 28.642 28.738 0.090 0.000 0.902 65 Q HN 0.271 nan 8.270 nan 0.000 0.425 66 K N 0.629 121.101 120.400 0.120 0.000 2.097 66 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 66 K C 2.165 178.815 176.600 0.083 0.000 1.049 66 K CA 0.788 57.148 56.287 0.121 0.000 0.933 66 K CB -0.007 32.524 32.500 0.050 0.000 0.717 66 K HN 0.002 nan 8.250 nan 0.000 0.442 67 K N 1.287 121.741 120.400 0.090 0.000 2.002 67 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 67 K C 2.108 178.778 176.600 0.117 0.000 1.048 67 K CA 1.208 57.551 56.287 0.093 0.000 0.930 67 K CB -0.255 32.337 32.500 0.154 0.000 0.714 67 K HN 0.123 nan 8.250 nan 0.000 0.438 68 L N 0.723 122.042 121.223 0.159 0.000 2.012 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 68 L C 2.805 179.785 176.870 0.183 0.000 1.073 68 L CA 1.470 56.399 54.840 0.148 0.000 0.748 68 L CB -0.557 41.606 42.059 0.173 0.000 0.891 68 L HN 0.330 nan 8.230 nan 0.000 0.431 69 Q N 0.114 120.064 119.800 0.251 0.000 2.077 69 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 69 Q C 2.332 178.540 176.000 0.347 0.000 0.989 69 Q CA 1.736 57.764 55.803 0.375 0.000 0.853 69 Q CB -0.102 28.869 28.738 0.388 0.000 0.907 69 Q HN 0.554 nan 8.270 nan 0.000 0.418 70 I N 0.330 121.048 120.570 0.246 0.000 2.252 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 70 I C 2.178 178.372 176.117 0.128 0.000 1.102 70 I CA 0.985 62.396 61.300 0.185 0.000 1.385 70 I CB -0.429 37.591 38.000 0.033 0.000 1.064 70 I HN 0.281 nan 8.210 nan 0.000 0.414 71 D N 1.317 121.774 120.400 0.095 0.000 2.084 71 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 71 D C 2.252 178.591 176.300 0.064 0.000 0.990 71 D CA 1.649 55.687 54.000 0.063 0.000 0.826 71 D CB 0.260 41.082 40.800 0.036 0.000 0.971 71 D HN 0.309 nan 8.370 nan 0.000 0.453 72 A N 1.197 124.042 122.820 0.042 0.000 1.908 72 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 72 A C 2.389 179.874 177.584 -0.165 0.000 1.181 72 A CA 2.500 54.484 52.037 -0.088 0.000 0.627 72 A CB -0.808 17.987 19.000 -0.341 0.000 0.818 72 A HN 0.334 nan 8.150 nan 0.000 0.445 73 A N -0.219 122.605 122.820 0.007 0.000 1.877 73 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 73 A C 2.091 179.710 177.584 0.058 0.000 1.186 73 A CA 1.729 53.828 52.037 0.104 0.000 0.620 73 A CB -0.392 18.768 19.000 0.266 0.000 0.822 73 A HN 0.434 nan 8.150 nan 0.000 0.443 74 K N -0.461 119.983 120.400 0.073 0.000 2.097 74 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 74 K C 2.101 178.736 176.600 0.058 0.000 1.049 74 K CA 1.235 57.559 56.287 0.061 0.000 0.933 74 K CB -0.759 31.777 32.500 0.059 0.000 0.717 74 K HN 0.480 nan 8.250 nan 0.000 0.442 75 G N 2.054 110.903 108.800 0.083 0.000 2.484 75 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 75 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 75 G C 1.651 176.608 174.900 0.095 0.000 1.219 75 G CA 0.600 45.798 45.100 0.164 0.000 0.791 75 G HN 0.166 nan 8.290 nan 0.000 0.550 76 I N 1.689 122.192 120.570 -0.111 0.000 2.248 76 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 76 I C 3.274 179.349 176.117 -0.070 0.000 1.107 76 I CA 0.971 62.131 61.300 -0.232 0.000 1.373 76 I CB -0.291 37.493 38.000 -0.361 0.000 1.055 76 I HN 0.261 nan 8.210 nan 0.000 0.418 77 A N 0.456 123.265 122.820 -0.018 0.000 1.902 77 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 77 A C 2.369 179.963 177.584 0.016 0.000 1.181 77 A CA 1.976 54.017 52.037 0.007 0.000 0.623 77 A CB -0.609 18.406 19.000 0.026 0.000 0.818 77 A HN 0.541 nan 8.150 nan 0.000 0.443 78 E N -0.366 119.853 120.200 0.031 0.000 2.047 78 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 78 E C 1.925 178.549 176.600 0.041 0.000 0.987 78 E CA 1.442 57.866 56.400 0.039 0.000 0.799 78 E CB -0.165 29.567 29.700 0.053 0.000 0.752 78 E HN 0.658 nan 8.360 nan 0.000 0.449 79 E N -0.141 120.090 120.200 0.053 0.000 2.204 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 79 E C 1.705 178.321 176.600 0.027 0.000 0.990 79 E CA 1.165 57.598 56.400 0.054 0.000 0.821 79 E CB -0.089 29.659 29.700 0.080 0.000 0.750 79 E HN 0.390 nan 8.360 nan 0.000 0.477 80 A N 0.010 122.835 122.820 0.009 0.000 1.968 80 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 80 A C 2.062 179.650 177.584 0.008 0.000 1.169 80 A CA 1.101 53.140 52.037 0.002 0.000 0.638 80 A CB -0.173 18.822 19.000 -0.009 0.000 0.812 80 A HN 0.050 nan 8.150 nan 0.000 0.446 81 R N -0.319 120.189 120.500 0.012 0.000 2.115 81 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 81 R C 1.620 177.928 176.300 0.013 0.000 1.100 81 R CA 1.115 57.222 56.100 0.012 0.000 0.980 81 R CB -0.300 30.009 30.300 0.014 0.000 0.875 81 R HN 0.397 nan 8.270 nan 0.000 0.445 82 A N -0.553 122.278 122.820 0.018 0.000 2.503 82 A HA 0.276 4.596 4.320 -0.000 0.000 0.263 82 A C 1.193 178.787 177.584 0.017 0.000 1.360 82 A CA 0.425 52.472 52.037 0.018 0.000 0.969 82 A CB -0.259 18.755 19.000 0.024 0.000 1.000 82 A HN 0.413 nan 8.150 nan 0.000 0.530 83 G N -2.174 106.634 108.800 0.013 0.000 2.848 83 G HA2 0.386 4.346 3.960 -0.000 0.000 0.213 83 G HA3 0.386 4.346 3.960 -0.000 0.000 0.213 83 G C 1.220 176.122 174.900 0.003 0.000 1.101 83 G CA 0.709 45.816 45.100 0.011 0.000 0.778 83 G HN 1.382 nan 8.290 nan 0.000 0.536 84 G N 0.304 109.105 108.800 0.002 0.000 5.359 84 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.333 84 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.333 84 G C 0.219 175.114 174.900 -0.009 0.000 1.365 84 G CA 0.882 45.980 45.100 -0.003 0.000 1.008 84 G HN 0.734 nan 8.290 nan 0.000 0.816 85 E N -0.199 119.989 120.200 -0.020 0.000 2.331 85 E HA 0.545 4.895 4.350 -0.000 0.000 0.275 85 E C 0.034 176.592 176.600 -0.069 0.000 0.895 85 E CA 0.112 56.490 56.400 -0.037 0.000 0.753 85 E CB 1.788 31.464 29.700 -0.041 0.000 1.216 85 E HN 1.898 nan 8.360 nan 0.000 0.434 86 G N 1.119 109.852 108.800 -0.112 0.000 2.371 86 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.663 86 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.663 86 G C -1.925 172.937 174.900 -0.062 0.000 1.311 86 G CA -1.064 43.901 45.100 -0.226 0.000 0.985 86 G HN 0.256 nan 8.290 nan 0.000 0.566 87 Y N -0.427 119.858 120.300 -0.025 0.000 2.350 87 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 87 Y C 0.549 176.333 175.900 -0.193 0.000 1.006 87 Y CA -1.401 56.615 58.100 -0.141 0.000 1.166 87 Y CB 1.491 39.922 38.460 -0.049 0.000 1.168 87 Y HN 0.620 nan 8.280 nan 0.000 0.502 88 L N 5.374 126.493 121.223 -0.173 0.000 2.305 88 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 88 L C -1.702 174.935 176.870 -0.388 0.000 1.013 88 L CA -0.979 53.770 54.840 -0.151 0.000 0.819 88 L CB 0.068 42.088 42.059 -0.066 0.000 1.227 88 L HN 0.310 nan 8.230 nan 0.000 0.417 89 F N 5.939 125.932 119.950 0.071 0.000 2.411 89 F HA 0.518 5.045 4.527 -0.000 0.000 0.352 89 F C 0.195 176.021 175.800 0.043 0.000 1.123 89 F CA -0.441 57.595 58.000 0.061 0.000 1.044 89 F CB 1.193 40.218 39.000 0.041 0.000 1.135 89 F HN 0.276 nan 8.300 nan 0.000 0.461 90 I N 3.126 123.800 120.570 0.173 0.000 2.312 90 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 90 I C -0.420 175.783 176.117 0.143 0.000 1.008 90 I CA -0.557 60.820 61.300 0.128 0.000 1.226 90 I CB 0.937 39.000 38.000 0.106 0.000 1.371 90 I HN 0.451 nan 8.210 nan 0.000 0.468 91 D N 5.691 126.166 120.400 0.126 0.000 2.339 91 D HA 0.359 4.999 4.640 -0.000 0.000 0.241 91 D C -0.289 176.065 176.300 0.089 0.000 1.183 91 D CA 0.305 54.355 54.000 0.083 0.000 0.859 91 D CB 1.065 41.904 40.800 0.065 0.000 1.067 91 D HN 0.582 nan 8.370 nan 0.000 0.484 92 T N 2.562 117.120 114.554 0.007 0.000 2.647 92 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 92 T C -1.488 173.092 174.700 -0.200 0.000 1.389 92 T CA -0.529 61.571 62.100 0.001 0.000 1.037 92 T CB 0.538 69.421 68.868 0.026 0.000 1.755 92 T HN 0.441 nan 8.240 nan 0.000 0.467 93 H N -0.637 118.420 119.070 -0.021 0.000 2.747 93 H HA 0.677 5.233 4.556 -0.000 0.000 0.371 93 H C 0.640 175.944 175.328 -0.039 0.000 1.161 93 H CA -0.191 55.852 56.048 -0.008 0.000 1.167 93 H CB 2.108 31.881 29.762 0.018 0.000 1.732 93 H HN 0.700 nan 8.280 nan 0.000 0.544 94 A N 2.210 125.093 122.820 0.106 0.000 1.911 94 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 94 A C 0.704 178.321 177.584 0.055 0.000 1.189 94 A CA 1.144 53.204 52.037 0.039 0.000 0.639 94 A CB 0.173 19.183 19.000 0.017 0.000 0.839 94 A HN 0.367 nan 8.150 nan 0.000 0.449 95 V N -2.812 117.166 119.914 0.107 0.000 2.925 95 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 95 V C -1.276 174.903 176.094 0.142 0.000 1.104 95 V CA -1.178 61.193 62.300 0.119 0.000 0.954 95 V CB 1.592 33.485 31.823 0.117 0.000 1.022 95 V HN 0.083 nan 8.190 nan 0.000 0.427 96 I N 2.910 123.538 120.570 0.096 0.000 2.362 96 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 96 I C 0.578 176.718 176.117 0.039 0.000 0.994 96 I CA -0.490 60.816 61.300 0.011 0.000 1.158 96 I CB 1.636 39.601 38.000 -0.058 0.000 1.315 96 I HN 0.581 nan 8.210 nan 0.000 0.451 97 R N 4.265 124.777 120.500 0.020 0.000 2.421 97 R HA 0.380 4.720 4.340 -0.000 0.000 0.305 97 R C 0.154 176.373 176.300 -0.135 0.000 1.039 97 R CA -0.063 55.965 56.100 -0.119 0.000 1.003 97 R CB 0.170 30.373 30.300 -0.163 0.000 0.959 97 R HN 0.757 nan 8.270 nan 0.000 0.427 98 T N -0.531 113.916 114.554 -0.178 0.000 2.887 98 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 98 T C -2.108 172.501 174.700 -0.152 0.000 1.087 98 T CA -2.064 59.961 62.100 -0.125 0.000 1.009 98 T CB 2.209 71.030 68.868 -0.078 0.000 1.203 98 T HN 0.139 nan 8.240 nan 0.000 0.518 99 P HA 0.049 nan 4.420 nan 0.000 0.219 99 P C 1.195 178.428 177.300 -0.110 0.000 1.146 99 P CA 0.720 63.756 63.100 -0.107 0.000 0.808 99 P CB 0.014 31.670 31.700 -0.074 0.000 0.779 100 S N -1.340 114.301 115.700 -0.099 0.000 2.631 100 S HA 0.415 4.885 4.470 -0.000 0.000 0.217 100 S C 1.013 175.543 174.600 -0.117 0.000 0.958 100 S CA 0.550 58.698 58.200 -0.087 0.000 0.920 100 S CB -0.434 62.734 63.200 -0.054 0.000 0.776 100 S HN 0.436 nan 8.310 nan 0.000 0.517 101 G N 0.659 109.343 108.800 -0.194 0.000 2.409 101 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.421 101 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.421 101 G C -1.291 173.420 174.900 -0.315 0.000 1.259 101 G CA -1.161 43.762 45.100 -0.294 0.000 1.011 101 G HN 0.162 nan 8.290 nan 0.000 0.497 102 Y N -0.453 119.738 120.300 -0.181 0.000 2.402 102 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 102 Y C 0.909 176.769 175.900 -0.066 0.000 1.076 102 Y CA -0.076 57.935 58.100 -0.148 0.000 1.299 102 Y CB 1.283 39.605 38.460 -0.230 0.000 1.197 102 Y HN 0.622 nan 8.280 nan 0.000 0.517 103 L N 7.510 128.796 121.223 0.106 0.000 2.282 103 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 103 L C -2.727 174.189 176.870 0.077 0.000 1.033 103 L CA -2.263 52.622 54.840 0.075 0.000 0.807 103 L CB 1.163 43.249 42.059 0.046 0.000 1.209 103 L HN 0.314 nan 8.230 nan 0.000 0.423 104 P HA 0.201 nan 4.420 nan 0.000 0.271 104 P C 0.399 177.689 177.300 -0.016 0.000 1.220 104 P CA -0.081 63.037 63.100 0.029 0.000 0.768 104 P CB 1.030 32.736 31.700 0.010 0.000 0.848 105 G N 2.691 111.472 108.800 -0.030 0.000 2.511 105 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 105 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 105 G C 0.310 175.102 174.900 -0.180 0.000 1.133 105 G CA 0.189 45.229 45.100 -0.100 0.000 0.792 105 G HN 0.443 nan 8.290 nan 0.000 0.539 106 L N 2.084 123.220 121.223 -0.144 0.000 2.637 106 L HA 0.308 4.648 4.340 -0.000 0.000 0.241 106 L C -2.342 174.413 176.870 -0.193 0.000 1.398 106 L CA -1.741 52.997 54.840 -0.170 0.000 0.895 106 L CB 1.601 43.585 42.059 -0.125 0.000 1.183 106 L HN -0.073 nan 8.230 nan 0.000 0.497 107 P HA 0.088 nan 4.420 nan 0.000 0.274 107 P C 0.993 178.039 177.300 -0.423 0.000 1.260 107 P CA -0.190 62.671 63.100 -0.399 0.000 0.793 107 P CB 0.892 32.199 31.700 -0.654 0.000 1.048 108 S N 0.519 116.030 115.700 -0.314 0.000 2.365 108 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 108 S C 1.994 176.515 174.600 -0.133 0.000 1.039 108 S CA 1.749 59.855 58.200 -0.158 0.000 1.033 108 S CB -2.042 61.132 63.200 -0.043 0.000 0.887 108 S HN 0.593 nan 8.310 nan 0.000 0.447 109 Y N 1.020 121.339 120.300 0.030 0.000 2.574 109 Y HA 0.342 4.892 4.550 0.000 0.000 0.294 109 Y C 1.907 177.836 175.900 0.049 0.000 1.142 109 Y CA 0.066 58.189 58.100 0.038 0.000 1.314 109 Y CB -0.806 37.679 38.460 0.041 0.000 0.991 109 Y HN 0.147 nan 8.280 nan 0.000 0.555 110 V N 0.063 119.907 119.914 -0.116 0.000 2.492 110 V HA -0.131 3.989 4.120 -0.000 0.000 0.241 110 V C 2.384 178.482 176.094 0.007 0.000 1.041 110 V CA 0.658 62.973 62.300 0.024 0.000 1.057 110 V CB -0.347 31.450 31.823 -0.043 0.000 0.711 110 V HN 0.292 nan 8.190 nan 0.000 0.468 111 I N 1.745 122.281 120.570 -0.058 0.000 2.264 111 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 111 I C 2.772 178.884 176.117 -0.009 0.000 1.111 111 I CA 2.587 63.862 61.300 -0.041 0.000 1.382 111 I CB -1.237 36.724 38.000 -0.065 0.000 1.060 111 I HN 0.570 nan 8.210 nan 0.000 0.418 112 T N -2.218 112.342 114.554 0.010 0.000 2.951 112 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 112 T C 1.609 176.332 174.700 0.037 0.000 1.073 112 T CA 0.741 62.857 62.100 0.027 0.000 1.134 112 T CB -0.053 68.841 68.868 0.042 0.000 0.884 112 T HN 0.204 nan 8.240 nan 0.000 0.479 113 E N 0.733 120.966 120.200 0.055 0.000 2.158 113 E HA 0.177 4.527 4.350 -0.000 0.000 0.191 113 E C 2.024 178.646 176.600 0.037 0.000 0.982 113 E CA 0.654 57.088 56.400 0.056 0.000 0.823 113 E CB -0.069 29.680 29.700 0.083 0.000 0.766 113 E HN 0.582 nan 8.360 nan 0.000 0.468 114 I N 0.311 120.900 120.570 0.031 0.000 2.685 114 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 114 I C 0.113 176.227 176.117 -0.004 0.000 1.102 114 I CA 0.129 61.438 61.300 0.015 0.000 1.442 114 I CB 0.171 38.187 38.000 0.027 0.000 1.194 114 I HN -0.081 nan 8.210 nan 0.000 0.448 115 N N 1.487 120.180 118.700 -0.011 0.000 2.648 115 N HA -0.095 4.645 4.740 -0.000 0.000 0.265 115 N C -2.292 173.196 175.510 -0.037 0.000 1.100 115 N CA 0.237 53.273 53.050 -0.023 0.000 0.715 115 N CB -0.958 37.520 38.487 -0.014 0.000 0.881 115 N HN 0.243 nan 8.380 nan 0.000 0.548 116 P HA 0.115 nan 4.420 nan 0.000 0.273 116 P C 0.475 177.723 177.300 -0.087 0.000 1.250 116 P CA -0.198 62.858 63.100 -0.073 0.000 0.793 116 P CB 0.910 32.561 31.700 -0.081 0.000 1.011 117 S N -0.976 114.656 115.700 -0.114 0.000 2.506 117 S HA 0.166 4.636 4.470 -0.000 0.000 0.230 117 S C 0.558 175.058 174.600 -0.167 0.000 1.066 117 S CA 0.113 58.243 58.200 -0.118 0.000 0.940 117 S CB 0.227 63.359 63.200 -0.113 0.000 0.818 117 S HN 0.303 nan 8.310 nan 0.000 0.518 118 V N 1.996 121.766 119.914 -0.239 0.000 2.789 118 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 118 V C -1.095 174.726 176.094 -0.455 0.000 1.073 118 V CA -0.649 61.405 62.300 -0.410 0.000 0.921 118 V CB 1.920 33.351 31.823 -0.653 0.000 1.009 118 V HN 0.220 nan 8.190 nan 0.000 0.426 119 I N 4.096 124.393 120.570 -0.456 0.000 2.382 119 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 119 I C -1.129 174.775 176.117 -0.356 0.000 1.002 119 I CA -0.169 60.949 61.300 -0.303 0.000 1.135 119 I CB 1.343 39.249 38.000 -0.156 0.000 1.288 119 I HN 0.422 nan 8.210 nan 0.000 0.448 120 F N 6.365 126.309 119.950 -0.010 0.000 2.404 120 F HA 0.483 5.010 4.527 -0.000 0.000 0.339 120 F C 0.023 175.809 175.800 -0.024 0.000 1.105 120 F CA -0.642 57.351 58.000 -0.011 0.000 1.087 120 F CB 1.065 40.067 39.000 0.003 0.000 1.143 120 F HN 0.169 nan 8.300 nan 0.000 0.491 121 L N 4.956 126.274 121.223 0.158 0.000 2.277 121 L HA 0.307 4.647 4.340 -0.000 0.000 0.284 121 L C -0.870 176.038 176.870 0.063 0.000 1.028 121 L CA -0.707 54.176 54.840 0.072 0.000 0.835 121 L CB 0.779 42.852 42.059 0.024 0.000 1.215 121 L HN 0.371 nan 8.230 nan 0.000 0.425 122 L N 4.019 125.263 121.223 0.034 0.000 2.360 122 L HA 0.328 4.668 4.340 -0.000 0.000 0.276 122 L C 0.289 177.152 176.870 -0.011 0.000 1.121 122 L CA 0.610 55.448 54.840 -0.004 0.000 0.845 122 L CB 0.675 42.712 42.059 -0.036 0.000 1.143 122 L HN 0.648 nan 8.230 nan 0.000 0.452 123 E N 1.720 121.912 120.200 -0.012 0.000 2.423 123 E HA 0.904 5.254 4.350 -0.000 0.000 0.269 123 E C -1.286 175.303 176.600 -0.018 0.000 0.948 123 E CA -0.950 55.442 56.400 -0.014 0.000 0.802 123 E CB 2.453 32.148 29.700 -0.008 0.000 1.339 123 E HN 0.660 nan 8.360 nan 0.000 0.445 124 A N 0.986 123.796 122.820 -0.016 0.000 2.586 124 A HA 0.369 4.689 4.320 -0.000 0.000 0.291 124 A C -1.719 175.859 177.584 -0.010 0.000 1.062 124 A CA -0.823 51.204 52.037 -0.016 0.000 0.666 124 A CB 1.327 20.312 19.000 -0.024 0.000 1.281 124 A HN 0.663 nan 8.150 nan 0.000 0.421 125 D N 0.999 121.395 120.400 -0.008 0.000 2.455 125 D HA 0.355 4.995 4.640 -0.000 0.000 0.241 125 D C -1.389 174.911 176.300 0.001 0.000 1.138 125 D CA -0.762 53.237 54.000 -0.001 0.000 0.877 125 D CB 0.983 41.782 40.800 -0.001 0.000 1.187 125 D HN 0.131 nan 8.370 nan 0.000 0.451 126 P HA -0.171 nan 4.420 nan 0.000 0.216 126 P C 0.879 178.188 177.300 0.015 0.000 1.153 126 P CA 1.461 64.572 63.100 0.019 0.000 0.858 126 P CB 0.191 31.911 31.700 0.033 0.000 0.789 127 K N -0.736 119.672 120.400 0.012 0.000 2.009 127 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 127 K C 1.879 178.480 176.600 0.002 0.000 1.049 127 K CA 1.443 57.736 56.287 0.010 0.000 0.929 127 K CB -0.904 31.602 32.500 0.009 0.000 0.714 127 K HN 0.012 nan 8.250 nan 0.000 0.440 128 I N 0.712 121.280 120.570 -0.003 0.000 2.335 128 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 128 I C 1.898 178.004 176.117 -0.019 0.000 1.129 128 I CA 1.424 62.718 61.300 -0.011 0.000 1.402 128 I CB -0.236 37.756 38.000 -0.013 0.000 1.069 128 I HN 0.168 nan 8.210 nan 0.000 0.424 129 I N -0.946 119.611 120.570 -0.022 0.000 2.406 129 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 129 I C 2.402 178.491 176.117 -0.046 0.000 1.122 129 I CA 0.776 62.050 61.300 -0.044 0.000 1.431 129 I CB -0.185 37.782 38.000 -0.054 0.000 1.087 129 I HN 0.174 nan 8.210 nan 0.000 0.424 130 L N 0.384 121.598 121.223 -0.016 0.000 2.012 130 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 130 L C 2.881 179.748 176.870 -0.005 0.000 1.073 130 L CA 2.122 56.963 54.840 0.002 0.000 0.748 130 L CB -0.401 41.673 42.059 0.025 0.000 0.891 130 L HN 0.424 nan 8.230 nan 0.000 0.431 131 S N -0.116 115.580 115.700 -0.006 0.000 2.363 131 S HA -0.291 4.179 4.470 -0.000 0.000 0.218 131 S C 2.014 176.605 174.600 -0.015 0.000 1.035 131 S CA 1.278 59.474 58.200 -0.007 0.000 1.043 131 S CB -0.576 62.621 63.200 -0.006 0.000 0.986 131 S HN 0.336 nan 8.310 nan 0.000 0.423 132 R N 1.040 121.525 120.500 -0.025 0.000 2.228 132 R HA -0.151 4.189 4.340 -0.000 0.000 0.259 132 R C 2.764 179.043 176.300 -0.035 0.000 1.183 132 R CA 2.001 58.083 56.100 -0.031 0.000 1.002 132 R CB -0.410 29.865 30.300 -0.041 0.000 0.879 132 R HN 0.686 nan 8.270 nan 0.000 0.467 133 Q N -0.154 119.620 119.800 -0.043 0.000 2.245 133 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 133 Q C 1.591 177.585 176.000 -0.010 0.000 0.955 133 Q CA 0.890 56.668 55.803 -0.042 0.000 0.870 133 Q CB 0.174 28.874 28.738 -0.064 0.000 0.945 133 Q HN 0.377 nan 8.270 nan 0.000 0.461 134 K N 0.309 120.707 120.400 -0.003 0.000 2.305 134 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 134 K C 1.692 178.294 176.600 0.003 0.000 1.047 134 K CA 0.230 56.521 56.287 0.006 0.000 0.976 134 K CB 0.186 32.692 32.500 0.009 0.000 0.765 134 K HN 0.058 nan 8.250 nan 0.000 0.474 135 R N 0.936 121.434 120.500 -0.003 0.000 2.313 135 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 135 R C -0.266 176.033 176.300 -0.002 0.000 0.958 135 R CA 0.326 56.424 56.100 -0.003 0.000 1.047 135 R CB 0.116 30.411 30.300 -0.007 0.000 0.955 135 R HN 0.056 nan 8.270 nan 0.000 0.481 136 D N -0.562 119.837 120.400 -0.002 0.000 2.481 136 D HA 0.148 4.788 4.640 -0.000 0.000 0.246 136 D C -0.260 176.044 176.300 0.008 0.000 1.109 136 D CA -0.154 53.847 54.000 0.001 0.000 0.845 136 D CB 1.597 42.395 40.800 -0.003 0.000 1.160 136 D HN -0.193 nan 8.370 nan 0.000 0.534 137 T N 1.130 115.690 114.554 0.010 0.000 3.200 137 T HA 0.079 4.429 4.350 -0.000 0.000 0.284 137 T C 1.216 175.925 174.700 0.015 0.000 1.009 137 T CA -0.109 61.999 62.100 0.013 0.000 0.907 137 T CB 0.313 69.188 68.868 0.012 0.000 1.120 137 T HN 0.462 nan 8.240 nan 0.000 0.534 138 T N -1.060 113.503 114.554 0.016 0.000 3.086 138 T HA 0.338 4.688 4.350 -0.000 0.000 0.250 138 T C 1.543 176.257 174.700 0.024 0.000 1.074 138 T CA -0.018 62.093 62.100 0.018 0.000 0.988 138 T CB 0.762 69.640 68.868 0.017 0.000 0.988 138 T HN 0.079 nan 8.240 nan 0.000 0.530 139 R N 0.480 120.996 120.500 0.026 0.000 2.580 139 R HA 0.484 4.824 4.340 -0.000 0.000 0.169 139 R C 0.478 176.800 176.300 0.036 0.000 1.399 139 R CA 0.579 56.699 56.100 0.034 0.000 1.206 139 R CB -0.078 30.242 30.300 0.033 0.000 1.215 139 R HN 0.354 nan 8.270 nan 0.000 0.486 140 N N -2.228 116.492 118.700 0.034 0.000 1.765 140 N HA -0.186 4.554 4.740 -0.000 0.000 0.205 140 N C -1.617 173.929 175.510 0.060 0.000 0.905 140 N CA 0.622 53.696 53.050 0.039 0.000 1.142 140 N CB -0.273 38.235 38.487 0.036 0.000 1.533 140 N HN 0.173 nan 8.380 nan 0.000 0.461 141 R N -0.123 120.423 120.500 0.077 0.000 1.854 141 R HA 0.005 4.345 4.340 -0.000 0.000 0.373 141 R C -1.151 175.229 176.300 0.134 0.000 1.011 141 R CA 0.686 56.865 56.100 0.131 0.000 0.509 141 R CB -2.003 28.422 30.300 0.209 0.000 1.925 141 R HN 0.636 nan 8.270 nan 0.000 0.450 142 N N 0.513 119.259 118.700 0.077 0.000 2.515 142 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 142 N C 0.891 176.420 175.510 0.031 0.000 1.109 142 N CA 0.674 53.755 53.050 0.052 0.000 0.903 142 N CB 0.200 38.701 38.487 0.023 0.000 0.969 142 N HN 0.620 nan 8.380 nan 0.000 0.450 143 D N 0.330 120.735 120.400 0.007 0.000 2.269 143 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 143 D C -0.055 176.134 176.300 -0.185 0.000 0.963 143 D CA 0.670 54.598 54.000 -0.120 0.000 0.864 143 D CB -0.438 40.233 40.800 -0.214 0.000 0.936 143 D HN 0.336 nan 8.370 nan 0.000 0.505 144 Y N 1.969 122.273 120.300 0.008 0.000 2.735 144 Y HA 0.196 4.746 4.550 -0.000 0.000 0.354 144 Y C 1.753 177.662 175.900 0.014 0.000 1.288 144 Y CA -0.478 57.632 58.100 0.018 0.000 1.836 144 Y CB 0.122 38.597 38.460 0.025 0.000 1.920 144 Y HN -0.082 nan 8.280 nan 0.000 0.438 145 S N -0.470 115.277 115.700 0.078 0.000 2.335 145 S HA -0.107 4.363 4.470 -0.000 0.000 0.216 145 S C 0.634 175.273 174.600 0.065 0.000 1.032 145 S CA 1.225 59.458 58.200 0.055 0.000 1.000 145 S CB -0.149 63.061 63.200 0.017 0.000 0.928 145 S HN 0.658 nan 8.310 nan 0.000 0.434 146 D N 0.493 120.930 120.400 0.060 0.000 2.621 146 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 146 D C 0.248 176.597 176.300 0.082 0.000 1.122 146 D CA -0.680 53.356 54.000 0.061 0.000 1.096 146 D CB 0.792 41.617 40.800 0.041 0.000 1.282 146 D HN 0.164 nan 8.370 nan 0.000 0.619 147 E N -0.226 120.014 120.200 0.067 0.000 2.347 147 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 147 E C 1.645 178.291 176.600 0.076 0.000 1.008 147 E CA 0.484 56.928 56.400 0.072 0.000 0.852 147 E CB -0.001 29.729 29.700 0.051 0.000 0.783 147 E HN 0.238 nan 8.360 nan 0.000 0.505 148 S N 0.482 116.221 115.700 0.066 0.000 2.402 148 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 148 S C 2.079 176.728 174.600 0.081 0.000 1.021 148 S CA 0.534 58.774 58.200 0.066 0.000 0.974 148 S CB 0.136 63.367 63.200 0.052 0.000 0.800 148 S HN 0.083 nan 8.310 nan 0.000 0.484 149 V N 1.249 121.210 119.914 0.077 0.000 2.719 149 V HA -0.028 4.092 4.120 -0.000 0.000 0.252 149 V C 1.837 178.017 176.094 0.144 0.000 1.065 149 V CA 1.153 63.491 62.300 0.063 0.000 1.086 149 V CB -0.499 31.305 31.823 -0.032 0.000 0.700 149 V HN 0.416 nan 8.190 nan 0.000 0.467 150 I N -0.856 119.837 120.570 0.204 0.000 2.406 150 I HA -0.133 4.037 4.170 -0.000 0.000 0.249 150 I C 2.306 178.516 176.117 0.155 0.000 1.122 150 I CA 0.837 62.290 61.300 0.256 0.000 1.431 150 I CB -0.276 37.848 38.000 0.208 0.000 1.087 150 I HN 0.208 nan 8.210 nan 0.000 0.424 151 L N 1.055 122.343 121.223 0.108 0.000 1.989 151 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 151 L C 2.573 179.484 176.870 0.067 0.000 1.071 151 L CA 2.243 57.124 54.840 0.069 0.000 0.749 151 L CB -1.107 40.989 42.059 0.061 0.000 0.890 151 L HN 0.424 nan 8.230 nan 0.000 0.431 152 E N -1.262 119.008 120.200 0.116 0.000 2.085 152 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 152 E C 1.785 178.484 176.600 0.166 0.000 0.994 152 E CA 2.145 58.652 56.400 0.177 0.000 0.801 152 E CB 0.008 29.855 29.700 0.245 0.000 0.743 152 E HN 0.438 nan 8.360 nan 0.000 0.453 153 T N 0.710 115.363 114.554 0.165 0.000 2.857 153 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 153 T C 1.860 176.570 174.700 0.017 0.000 1.048 153 T CA 1.163 63.337 62.100 0.123 0.000 1.139 153 T CB -0.184 68.867 68.868 0.306 0.000 0.874 153 T HN 0.156 nan 8.240 nan 0.000 0.455 154 I N 1.693 122.274 120.570 0.019 0.000 2.208 154 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 154 I C 2.370 178.374 176.117 -0.188 0.000 1.097 154 I CA 0.977 62.248 61.300 -0.048 0.000 1.363 154 I CB -0.249 37.737 38.000 -0.023 0.000 1.051 154 I HN 0.154 nan 8.210 nan 0.000 0.413 155 N N 0.392 118.928 118.700 -0.273 0.000 2.106 155 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 155 N C 1.833 176.612 175.510 -1.218 0.000 1.029 155 N CA 1.542 54.194 53.050 -0.663 0.000 0.848 155 N CB -0.545 37.618 38.487 -0.540 0.000 1.007 155 N HN 0.224 nan 8.380 nan 0.000 0.423 156 F N 1.478 120.915 119.950 -0.855 0.000 2.216 156 F HA -0.076 4.451 4.527 0.000 0.000 0.300 156 F C 2.336 177.840 175.800 -0.493 0.000 1.085 156 F CA 0.953 58.492 58.000 -0.768 0.000 1.326 156 F CB -0.504 37.946 39.000 -0.917 0.000 1.027 156 F HN 0.026 nan 8.300 nan 0.000 0.497 157 A N 0.132 122.818 122.820 -0.223 0.000 1.908 157 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 157 A C 2.289 179.786 177.584 -0.144 0.000 1.181 157 A CA 1.754 53.721 52.037 -0.116 0.000 0.627 157 A CB -0.662 18.303 19.000 -0.059 0.000 0.818 157 A HN 0.301 nan 8.150 nan 0.000 0.445 158 R N -1.596 118.755 120.500 -0.248 0.000 2.073 158 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 158 R C 2.101 178.359 176.300 -0.070 0.000 1.134 158 R CA 1.878 57.879 56.100 -0.166 0.000 0.952 158 R CB -0.529 29.651 30.300 -0.201 0.000 0.850 158 R HN 0.685 nan 8.270 nan 0.000 0.433 159 Y N 0.023 120.243 120.300 -0.133 0.000 2.145 159 Y HA -0.103 4.446 4.550 -0.000 0.000 0.286 159 Y C 2.446 178.301 175.900 -0.075 0.000 1.145 159 Y CA 0.539 58.557 58.100 -0.137 0.000 1.148 159 Y CB -1.172 37.150 38.460 -0.231 0.000 0.981 159 Y HN 0.089 nan 8.280 nan 0.000 0.507 160 A N 0.303 123.169 122.820 0.077 0.000 1.898 160 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 160 A C 2.513 180.104 177.584 0.012 0.000 1.181 160 A CA 1.913 53.983 52.037 0.055 0.000 0.620 160 A CB -1.193 17.841 19.000 0.058 0.000 0.819 160 A HN 0.405 nan 8.150 nan 0.000 0.442 161 A N -0.892 121.922 122.820 -0.009 0.000 1.898 161 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 161 A C 2.283 179.851 177.584 -0.027 0.000 1.181 161 A CA 2.185 54.206 52.037 -0.027 0.000 0.620 161 A CB -1.202 17.778 19.000 -0.034 0.000 0.819 161 A HN 0.432 nan 8.150 nan 0.000 0.442 162 T N 0.439 114.987 114.554 -0.010 0.000 2.821 162 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 162 T C 2.185 176.876 174.700 -0.014 0.000 1.046 162 T CA 1.387 63.479 62.100 -0.013 0.000 1.139 162 T CB -0.416 68.455 68.868 0.004 0.000 0.871 162 T HN 0.577 nan 8.240 nan 0.000 0.454 163 A N 1.474 124.294 122.820 -0.001 0.000 1.902 163 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 163 A C 2.623 180.193 177.584 -0.024 0.000 1.181 163 A CA 1.888 53.920 52.037 -0.008 0.000 0.623 163 A CB -0.881 18.123 19.000 0.006 0.000 0.818 163 A HN 0.432 nan 8.150 nan 0.000 0.443 164 S N -0.300 115.381 115.700 -0.031 0.000 2.368 164 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 164 S C 2.303 176.872 174.600 -0.051 0.000 1.029 164 S CA 1.099 59.270 58.200 -0.049 0.000 0.988 164 S CB -0.431 62.734 63.200 -0.059 0.000 0.838 164 S HN 0.795 nan 8.310 nan 0.000 0.462 165 A N 0.961 123.750 122.820 -0.051 0.000 1.933 165 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 165 A C 2.280 179.835 177.584 -0.048 0.000 1.175 165 A CA 1.417 53.419 52.037 -0.059 0.000 0.628 165 A CB -0.814 18.147 19.000 -0.065 0.000 0.814 165 A HN 0.353 nan 8.150 nan 0.000 0.444 166 V N -0.247 119.644 119.914 -0.038 0.000 2.515 166 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 166 V C 2.453 178.530 176.094 -0.029 0.000 1.058 166 V CA 1.622 63.903 62.300 -0.032 0.000 1.064 166 V CB -0.496 31.312 31.823 -0.026 0.000 0.675 166 V HN 0.563 nan 8.190 nan 0.000 0.461 167 L N -0.423 120.781 121.223 -0.031 0.000 2.095 167 L HA -0.041 4.298 4.340 -0.000 0.000 0.204 167 L C 2.587 179.439 176.870 -0.029 0.000 1.080 167 L CA 1.454 56.277 54.840 -0.028 0.000 0.759 167 L CB -0.483 41.556 42.059 -0.033 0.000 0.914 167 L HN 0.356 nan 8.230 nan 0.000 0.439 168 A N -0.920 121.877 122.820 -0.037 0.000 1.970 168 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 168 A C 1.723 179.284 177.584 -0.037 0.000 1.170 168 A CA 1.162 53.176 52.037 -0.038 0.000 0.645 168 A CB -0.416 18.554 19.000 -0.049 0.000 0.816 168 A HN 0.546 nan 8.150 nan 0.000 0.447 169 G N -0.781 107.995 108.800 -0.040 0.000 2.141 169 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 169 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 169 G C 0.439 175.308 174.900 -0.051 0.000 0.984 169 G CA 0.927 46.004 45.100 -0.039 0.000 0.660 169 G HN 1.625 nan 8.290 nan 0.000 0.525 170 S N -0.281 115.381 115.700 -0.064 0.000 2.693 170 S HA 0.827 5.297 4.470 -0.000 0.000 0.276 170 S C 0.685 175.226 174.600 -0.098 0.000 1.192 170 S CA 0.804 58.951 58.200 -0.087 0.000 0.994 170 S CB 1.784 64.924 63.200 -0.100 0.000 1.012 170 S HN 1.547 nan 8.310 nan 0.000 0.550 171 T N -0.851 113.626 114.554 -0.128 0.000 2.881 171 T HA 0.679 5.029 4.350 -0.000 0.000 0.278 171 T C -0.369 174.232 174.700 -0.165 0.000 0.982 171 T CA -0.745 61.279 62.100 -0.128 0.000 0.989 171 T CB 0.702 69.492 68.868 -0.129 0.000 1.058 171 T HN 0.772 nan 8.240 nan 0.000 0.529 172 V N 1.199 121.031 119.914 -0.137 0.000 2.531 172 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 172 V C -0.323 175.701 176.094 -0.116 0.000 1.034 172 V CA -0.985 61.232 62.300 -0.139 0.000 0.865 172 V CB 1.608 33.384 31.823 -0.078 0.000 0.995 172 V HN 0.862 nan 8.190 nan 0.000 0.424 173 K N 2.930 123.255 120.400 -0.124 0.000 2.376 173 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 173 K C -1.220 175.429 176.600 0.083 0.000 0.939 173 K CA -0.564 55.722 56.287 -0.003 0.000 0.809 173 K CB 2.199 34.733 32.500 0.056 0.000 1.121 173 K HN 0.521 nan 8.250 nan 0.000 0.425 174 V N 6.175 126.125 119.914 0.061 0.000 2.406 174 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 174 V C 0.331 176.467 176.094 0.069 0.000 1.043 174 V CA -0.514 61.819 62.300 0.056 0.000 0.915 174 V CB 0.902 32.739 31.823 0.022 0.000 0.988 174 V HN 0.573 nan 8.190 nan 0.000 0.466 175 I N 5.239 125.850 120.570 0.068 0.000 2.436 175 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 175 I C -0.396 175.722 176.117 0.001 0.000 1.010 175 I CA -0.753 60.567 61.300 0.033 0.000 1.098 175 I CB 2.189 40.196 38.000 0.010 0.000 1.266 175 I HN 0.273 nan 8.210 nan 0.000 0.434 176 V N 5.175 125.085 119.914 -0.007 0.000 2.432 176 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 176 V C 0.221 176.298 176.094 -0.028 0.000 1.043 176 V CA -0.624 61.667 62.300 -0.015 0.000 0.925 176 V CB 1.257 33.073 31.823 -0.011 0.000 0.985 176 V HN 0.634 nan 8.190 nan 0.000 0.466 177 N N 4.537 123.217 118.700 -0.034 0.000 2.415 177 N HA 0.175 4.915 4.740 -0.000 0.000 0.246 177 N C -0.529 174.960 175.510 -0.035 0.000 1.078 177 N CA -0.193 52.831 53.050 -0.044 0.000 0.942 177 N CB 1.103 39.559 38.487 -0.051 0.000 1.140 177 N HN 0.436 nan 8.380 nan 0.000 0.501 178 V N 2.707 122.600 119.914 -0.034 0.000 2.485 178 V HA -0.013 4.107 4.120 -0.000 0.000 0.287 178 V C 0.867 176.945 176.094 -0.027 0.000 1.022 178 V CA -0.571 61.713 62.300 -0.027 0.000 1.067 178 V CB 0.178 31.987 31.823 -0.023 0.000 0.967 178 V HN 0.638 nan 8.190 nan 0.000 0.479 179 E N 4.690 124.876 120.200 -0.023 0.000 2.694 179 E HA 0.187 4.537 4.350 -0.000 0.000 0.250 179 E C 1.219 177.806 176.600 -0.021 0.000 0.963 179 E CA 1.166 57.553 56.400 -0.022 0.000 0.949 179 E CB -0.230 29.460 29.700 -0.017 0.000 0.911 179 E HN 1.076 nan 8.360 nan 0.000 0.500 180 G N 4.076 112.862 108.800 -0.023 0.000 2.148 180 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 180 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 180 G C 0.055 174.941 174.900 -0.025 0.000 0.981 180 G CA 0.302 45.389 45.100 -0.022 0.000 0.670 180 G HN 0.715 nan 8.290 nan 0.000 0.528 181 D N -0.820 119.563 120.400 -0.029 0.000 2.934 181 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 181 D C -0.689 175.586 176.300 -0.041 0.000 1.293 181 D CA -0.789 53.191 54.000 -0.032 0.000 0.812 181 D CB 0.836 41.620 40.800 -0.027 0.000 1.439 181 D HN 0.055 nan 8.370 nan 0.000 0.555 182 P HA -0.201 nan 4.420 nan 0.000 0.219 182 P C 1.249 178.506 177.300 -0.071 0.000 1.144 182 P CA 0.945 64.007 63.100 -0.063 0.000 0.806 182 P CB 0.151 31.814 31.700 -0.063 0.000 0.771 183 S N -0.747 114.918 115.700 -0.058 0.000 2.423 183 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 183 S C 1.992 176.556 174.600 -0.059 0.000 1.014 183 S CA 0.639 58.803 58.200 -0.059 0.000 0.965 183 S CB -1.453 61.721 63.200 -0.044 0.000 0.785 183 S HN 0.081 nan 8.310 nan 0.000 0.495 184 I N 2.885 123.424 120.570 -0.052 0.000 2.076 184 I HA -0.164 4.006 4.170 -0.000 0.000 0.237 184 I C 3.078 179.156 176.117 -0.065 0.000 1.059 184 I CA 1.412 62.684 61.300 -0.048 0.000 1.317 184 I CB -0.863 37.114 38.000 -0.037 0.000 1.037 184 I HN 0.368 nan 8.210 nan 0.000 0.398 185 A N 0.638 123.410 122.820 -0.080 0.000 1.908 185 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 185 A C 2.525 180.010 177.584 -0.164 0.000 1.181 185 A CA 2.179 54.148 52.037 -0.112 0.000 0.627 185 A CB -1.126 17.805 19.000 -0.115 0.000 0.818 185 A HN 0.469 nan 8.150 nan 0.000 0.445 186 A N 0.046 122.772 122.820 -0.157 0.000 1.902 186 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 186 A C 1.979 179.466 177.584 -0.162 0.000 1.181 186 A CA 1.746 53.667 52.037 -0.194 0.000 0.623 186 A CB -0.592 18.311 19.000 -0.162 0.000 0.818 186 A HN 0.583 nan 8.150 nan 0.000 0.443 187 N N -0.198 118.441 118.700 -0.102 0.000 2.171 187 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 187 N C 1.648 177.126 175.510 -0.053 0.000 1.021 187 N CA 1.245 54.258 53.050 -0.062 0.000 0.854 187 N CB -0.340 38.124 38.487 -0.038 0.000 0.994 187 N HN 0.569 nan 8.380 nan 0.000 0.426 188 E N 0.987 121.149 120.200 -0.064 0.000 2.077 188 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 188 E C 2.144 178.715 176.600 -0.050 0.000 0.989 188 E CA 0.631 57.011 56.400 -0.033 0.000 0.800 188 E CB -0.131 29.555 29.700 -0.022 0.000 0.746 188 E HN 0.394 nan 8.360 nan 0.000 0.452 189 I N 1.351 121.795 120.570 -0.211 0.000 2.163 189 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 189 I C 2.494 178.545 176.117 -0.111 0.000 1.085 189 I CA 1.085 62.136 61.300 -0.416 0.000 1.347 189 I CB -0.360 37.207 38.000 -0.721 0.000 1.044 189 I HN 0.093 nan 8.210 nan 0.000 0.408 190 I N 0.264 120.790 120.570 -0.073 0.000 2.226 190 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 190 I C 2.710 178.863 176.117 0.061 0.000 1.100 190 I CA 1.449 62.772 61.300 0.039 0.000 1.374 190 I CB -0.743 37.289 38.000 0.053 0.000 1.057 190 I HN 0.209 nan 8.210 nan 0.000 0.413 191 R N 1.018 121.546 120.500 0.046 0.000 2.083 191 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 191 R C 2.548 178.887 176.300 0.066 0.000 1.137 191 R CA 1.900 58.033 56.100 0.055 0.000 0.951 191 R CB -0.284 30.041 30.300 0.042 0.000 0.851 191 R HN 0.305 nan 8.270 nan 0.000 0.434 192 S N 0.353 116.119 115.700 0.110 0.000 2.440 192 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 192 S C 1.738 176.389 174.600 0.085 0.000 1.010 192 S CA 0.995 59.281 58.200 0.144 0.000 0.972 192 S CB -0.038 63.361 63.200 0.331 0.000 0.774 192 S HN 0.221 nan 8.310 nan 0.000 0.501 193 M N 1.140 120.760 119.600 0.034 0.000 2.349 193 M HA 0.154 4.634 4.480 -0.000 0.000 0.266 193 M C 0.851 177.050 176.300 -0.169 0.000 1.076 193 M CA 0.771 55.955 55.300 -0.192 0.000 1.126 193 M CB -0.906 31.335 32.600 -0.599 0.000 1.392 193 M HN 0.216 nan 8.290 nan 0.000 0.440 194 K N 0.000 120.386 120.400 -0.024 0.000 2.780 194 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 194 K CA 0.000 56.328 56.287 0.068 0.000 0.838 194 K CB 0.000 32.552 32.500 0.086 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543