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 3bvl_1_F DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.267 177.300 -0.055 0.000 1.155 0 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 0 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 1 M N 0.317 119.869 119.600 -0.081 0.000 2.556 1 M HA 0.201 4.680 4.480 -0.000 0.000 0.245 1 M C 0.179 176.449 176.300 -0.051 0.000 1.128 1 M CA 0.712 55.971 55.300 -0.068 0.000 1.069 1 M CB 0.144 32.686 32.600 -0.097 0.000 1.469 1 M HN 0.216 nan 8.290 nan 0.000 0.494 2 L N -0.583 120.609 121.223 -0.053 0.000 2.322 2 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 2 L C 0.622 177.496 176.870 0.007 0.000 1.012 2 L CA -0.994 53.838 54.840 -0.012 0.000 0.815 2 L CB 1.725 43.776 42.059 -0.014 0.000 1.295 2 L HN 0.059 nan 8.230 nan 0.000 0.438 3 S N -0.082 115.639 115.700 0.035 0.000 2.593 3 S HA 0.168 4.638 4.470 -0.000 0.000 0.269 3 S C 0.781 175.402 174.600 0.035 0.000 1.334 3 S CA -0.540 57.685 58.200 0.041 0.000 1.015 3 S CB 1.123 64.364 63.200 0.067 0.000 0.912 3 S HN 0.638 nan 8.310 nan 0.000 0.541 4 K N 0.749 121.166 120.400 0.029 0.000 2.044 4 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 4 K C 1.378 177.983 176.600 0.008 0.000 1.049 4 K CA 2.071 58.368 56.287 0.016 0.000 0.927 4 K CB -0.343 32.166 32.500 0.014 0.000 0.713 4 K HN 0.633 nan 8.250 nan 0.000 0.443 5 D N 0.645 121.061 120.400 0.026 0.000 2.117 5 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 5 D C 1.883 178.121 176.300 -0.104 0.000 0.982 5 D CA 0.851 54.827 54.000 -0.040 0.000 0.828 5 D CB -0.073 40.753 40.800 0.044 0.000 0.967 5 D HN 0.078 nan 8.370 nan 0.000 0.464 6 I N 0.928 121.503 120.570 0.007 0.000 2.252 6 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 6 I C 2.490 178.623 176.117 0.026 0.000 1.102 6 I CA 0.628 61.950 61.300 0.036 0.000 1.385 6 I CB -0.733 37.341 38.000 0.123 0.000 1.064 6 I HN 0.029 nan 8.210 nan 0.000 0.414 7 I N 0.777 121.359 120.570 0.019 0.000 2.151 7 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 7 I C 2.645 178.762 176.117 -0.000 0.000 1.080 7 I CA 1.587 62.892 61.300 0.010 0.000 1.339 7 I CB -0.378 37.620 38.000 -0.004 0.000 1.039 7 I HN 0.208 nan 8.210 nan 0.000 0.409 8 K N 1.218 121.607 120.400 -0.019 0.000 2.026 8 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 8 K C 2.174 178.757 176.600 -0.027 0.000 1.048 8 K CA 1.313 57.585 56.287 -0.026 0.000 0.929 8 K CB -0.091 32.386 32.500 -0.039 0.000 0.713 8 K HN 0.216 nan 8.250 nan 0.000 0.439 9 L N 0.831 122.023 121.223 -0.051 0.000 2.042 9 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 9 L C 2.376 179.252 176.870 0.010 0.000 1.076 9 L CA 1.137 55.952 54.840 -0.042 0.000 0.749 9 L CB -0.376 41.631 42.059 -0.085 0.000 0.893 9 L HN 0.246 nan 8.230 nan 0.000 0.432 10 L N -0.703 120.541 121.223 0.034 0.000 2.056 10 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 10 L C 2.119 179.021 176.870 0.053 0.000 1.078 10 L CA 1.443 56.325 54.840 0.070 0.000 0.749 10 L CB -0.566 41.562 42.059 0.115 0.000 0.901 10 L HN 0.318 nan 8.230 nan 0.000 0.433 11 N N -0.237 118.483 118.700 0.033 0.000 2.120 11 N HA -0.200 4.539 4.740 -0.000 0.000 0.188 11 N C 1.719 177.246 175.510 0.027 0.000 1.024 11 N CA 1.123 54.188 53.050 0.025 0.000 0.852 11 N CB 0.044 38.538 38.487 0.012 0.000 1.003 11 N HN 0.324 nan 8.380 nan 0.000 0.424 12 E N 0.198 120.410 120.200 0.021 0.000 2.110 12 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 12 E C 1.859 178.483 176.600 0.041 0.000 0.988 12 E CA 0.854 57.268 56.400 0.023 0.000 0.804 12 E CB 0.023 29.728 29.700 0.008 0.000 0.745 12 E HN 0.257 nan 8.360 nan 0.000 0.458 13 Q N 0.421 120.252 119.800 0.052 0.000 2.119 13 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 13 Q C 2.057 178.106 176.000 0.082 0.000 0.972 13 Q CA 1.012 56.864 55.803 0.082 0.000 0.847 13 Q CB -0.058 28.746 28.738 0.111 0.000 0.903 13 Q HN 0.117 nan 8.270 nan 0.000 0.433 14 V N 1.301 121.249 119.914 0.058 0.000 2.287 14 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 14 V C 1.908 178.037 176.094 0.059 0.000 1.053 14 V CA 2.112 64.440 62.300 0.046 0.000 1.027 14 V CB -0.679 31.162 31.823 0.030 0.000 0.646 14 V HN 0.476 nan 8.190 nan 0.000 0.447 15 N N -0.113 118.621 118.700 0.056 0.000 2.244 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 15 N C 1.850 177.407 175.510 0.078 0.000 1.016 15 N CA 1.056 54.143 53.050 0.061 0.000 0.866 15 N CB -0.179 38.335 38.487 0.046 0.000 0.980 15 N HN 0.538 nan 8.380 nan 0.000 0.430 16 K N 1.050 121.500 120.400 0.084 0.000 2.057 16 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 16 K C 1.702 178.389 176.600 0.144 0.000 1.049 16 K CA 0.889 57.240 56.287 0.107 0.000 0.931 16 K CB 0.081 32.637 32.500 0.094 0.000 0.714 16 K HN 0.153 nan 8.250 nan 0.000 0.440 17 E N 0.285 120.574 120.200 0.148 0.000 2.106 17 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 17 E C 2.027 178.720 176.600 0.154 0.000 0.984 17 E CA 0.911 57.417 56.400 0.175 0.000 0.806 17 E CB -0.024 29.783 29.700 0.179 0.000 0.750 17 E HN 0.269 nan 8.360 nan 0.000 0.458 18 M N 0.996 120.674 119.600 0.130 0.000 2.117 18 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 18 M C 2.003 178.371 176.300 0.114 0.000 1.065 18 M CA 1.066 56.449 55.300 0.139 0.000 1.114 18 M CB -1.379 31.295 32.600 0.122 0.000 1.361 18 M HN 0.141 nan 8.290 nan 0.000 0.408 19 N N 0.189 118.950 118.700 0.101 0.000 2.120 19 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 19 N C 1.606 177.154 175.510 0.064 0.000 1.024 19 N CA 1.726 54.821 53.050 0.075 0.000 0.852 19 N CB 0.176 38.710 38.487 0.078 0.000 1.003 19 N HN 0.222 nan 8.380 nan 0.000 0.424 20 S N 0.092 115.877 115.700 0.140 0.000 2.359 20 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 20 S C 2.026 176.724 174.600 0.162 0.000 1.035 20 S CA 1.385 59.700 58.200 0.191 0.000 1.018 20 S CB -0.513 62.936 63.200 0.415 0.000 0.876 20 S HN 0.468 nan 8.310 nan 0.000 0.448 21 S N 1.695 117.489 115.700 0.157 0.000 2.365 21 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 21 S C 1.776 176.427 174.600 0.084 0.000 1.039 21 S CA 1.587 59.858 58.200 0.119 0.000 1.033 21 S CB -0.574 62.685 63.200 0.099 0.000 0.887 21 S HN 0.459 nan 8.310 nan 0.000 0.447 22 N N 1.163 119.896 118.700 0.055 0.000 2.120 22 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 22 N C 1.601 177.126 175.510 0.025 0.000 1.024 22 N CA 1.161 54.234 53.050 0.039 0.000 0.852 22 N CB -0.710 37.798 38.487 0.034 0.000 1.003 22 N HN 0.385 nan 8.380 nan 0.000 0.424 23 L N -0.232 120.954 121.223 -0.062 0.000 2.012 23 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 23 L C 1.579 178.351 176.870 -0.165 0.000 1.073 23 L CA 1.694 56.427 54.840 -0.177 0.000 0.748 23 L CB -0.826 40.952 42.059 -0.467 0.000 0.891 23 L HN 0.150 nan 8.230 nan 0.000 0.431 24 Y N -1.370 118.921 120.300 -0.015 0.000 2.293 24 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 24 Y C 2.462 178.402 175.900 0.066 0.000 1.137 24 Y CA 1.163 59.276 58.100 0.020 0.000 1.202 24 Y CB -0.473 38.022 38.460 0.058 0.000 0.990 24 Y HN 0.162 nan 8.280 nan 0.000 0.537 25 M N -1.146 118.574 119.600 0.199 0.000 2.117 25 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 25 M C 2.493 178.937 176.300 0.240 0.000 1.065 25 M CA 1.484 56.905 55.300 0.202 0.000 1.114 25 M CB -1.319 31.358 32.600 0.129 0.000 1.361 25 M HN 0.229 nan 8.290 nan 0.000 0.408 26 S N 0.064 115.889 115.700 0.209 0.000 2.368 26 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 26 S C 1.986 176.787 174.600 0.335 0.000 1.029 26 S CA 1.012 59.383 58.200 0.286 0.000 0.988 26 S CB -0.007 63.367 63.200 0.290 0.000 0.838 26 S HN 0.408 nan 8.310 nan 0.000 0.462 27 M N 0.787 120.476 119.600 0.148 0.000 2.108 27 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 27 M C 2.577 178.954 176.300 0.128 0.000 1.066 27 M CA 1.698 56.929 55.300 -0.114 0.000 1.107 27 M CB -0.601 31.829 32.600 -0.283 0.000 1.356 27 M HN 0.459 nan 8.290 nan 0.000 0.406 28 S N -0.294 115.546 115.700 0.233 0.000 2.359 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 28 S C 2.074 176.913 174.600 0.398 0.000 1.035 28 S CA 2.111 60.492 58.200 0.302 0.000 1.018 28 S CB -0.388 63.059 63.200 0.411 0.000 0.876 28 S HN 0.502 nan 8.310 nan 0.000 0.448 29 S N -0.546 115.412 115.700 0.430 0.000 2.370 29 S HA -0.179 4.290 4.470 -0.000 0.000 0.226 29 S C 1.459 176.315 174.600 0.427 0.000 1.033 29 S CA 1.694 60.149 58.200 0.426 0.000 1.011 29 S CB -0.856 62.544 63.200 0.333 0.000 0.852 29 S HN 0.792 nan 8.310 nan 0.000 0.457 30 W N 1.283 122.756 121.300 0.289 0.000 2.335 30 W HA -0.220 4.440 4.660 -0.000 0.000 0.311 30 W C 2.575 179.284 176.519 0.316 0.000 1.213 30 W CA 1.788 59.329 57.345 0.327 0.000 1.274 30 W CB -0.886 28.739 29.460 0.274 0.000 1.148 30 W HN 0.365 nan 8.180 nan 0.000 0.498 31 C N -0.988 118.639 119.300 0.545 0.000 2.436 31 C HA -0.234 4.226 4.460 -0.000 0.000 0.277 31 C C 2.444 177.538 174.990 0.174 0.000 1.241 31 C CA 1.213 60.444 59.018 0.356 0.000 1.721 31 C CB -1.770 26.106 27.740 0.227 0.000 2.043 31 C HN 0.427 nan 8.230 nan 0.000 0.472 32 Y N 1.368 121.773 120.300 0.174 0.000 2.207 32 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 32 Y C 2.864 178.774 175.900 0.017 0.000 1.156 32 Y CA 1.796 59.950 58.100 0.091 0.000 1.182 32 Y CB -0.425 38.083 38.460 0.079 0.000 0.979 32 Y HN 0.508 nan 8.280 nan 0.000 0.521 33 T N -3.720 110.918 114.554 0.141 0.000 3.148 33 T HA -0.050 4.300 4.350 -0.000 0.000 0.253 33 T C 0.709 175.183 174.700 -0.376 0.000 1.134 33 T CA 0.726 62.771 62.100 -0.092 0.000 1.051 33 T CB -0.232 68.563 68.868 -0.122 0.000 0.959 33 T HN 0.425 nan 8.240 nan 0.000 0.525 34 H N 0.801 119.709 119.070 -0.271 0.000 2.475 34 H HA 0.398 4.954 4.556 -0.000 0.000 0.276 34 H C 0.354 175.622 175.328 -0.100 0.000 1.126 34 H CA -0.094 55.764 56.048 -0.318 0.000 1.023 34 H CB 0.468 29.768 29.762 -0.769 0.000 1.669 34 H HN 0.323 nan 8.280 nan 0.000 0.573 35 S N 0.483 116.206 115.700 0.039 0.000 3.361 35 S HA -0.167 4.303 4.470 -0.000 0.000 0.288 35 S C 0.445 175.109 174.600 0.107 0.000 1.269 35 S CA 0.304 58.549 58.200 0.075 0.000 0.976 35 S CB -1.692 61.545 63.200 0.061 0.000 1.162 35 S HN 0.404 nan 8.310 nan 0.000 0.643 36 L N 2.279 123.567 121.223 0.108 0.000 2.701 36 L HA 0.266 4.606 4.340 -0.000 0.000 0.237 36 L C 1.307 178.170 176.870 -0.011 0.000 1.204 36 L CA -0.362 54.535 54.840 0.096 0.000 1.109 36 L CB 0.305 42.465 42.059 0.169 0.000 1.409 36 L HN 0.232 nan 8.230 nan 0.000 0.428 37 D N 0.113 120.510 120.400 -0.005 0.000 2.269 37 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 37 D C 1.703 177.924 176.300 -0.131 0.000 0.963 37 D CA 0.969 54.905 54.000 -0.107 0.000 0.864 37 D CB 0.207 41.105 40.800 0.164 0.000 0.936 37 D HN 0.381 nan 8.370 nan 0.000 0.505 38 G N 0.957 109.734 108.800 -0.038 0.000 2.414 38 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 38 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 38 G C 1.819 176.728 174.900 0.015 0.000 1.188 38 G CA 1.452 46.542 45.100 -0.017 0.000 0.783 38 G HN 0.479 nan 8.290 nan 0.000 0.537 39 A N 0.878 123.717 122.820 0.032 0.000 1.933 39 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 39 A C 2.694 180.345 177.584 0.113 0.000 1.175 39 A CA 2.051 54.193 52.037 0.175 0.000 0.628 39 A CB -1.097 18.064 19.000 0.267 0.000 0.814 39 A HN 0.540 nan 8.150 nan 0.000 0.444 40 G N 0.077 108.743 108.800 -0.223 0.000 2.491 40 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 40 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 40 G C 1.511 176.217 174.900 -0.324 0.000 1.180 40 G CA 1.362 46.043 45.100 -0.699 0.000 0.774 40 G HN 0.523 nan 8.290 nan 0.000 0.562 41 L N -0.380 120.733 121.223 -0.183 0.000 2.017 41 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 41 L C 2.489 179.507 176.870 0.246 0.000 1.073 41 L CA 1.813 56.758 54.840 0.174 0.000 0.745 41 L CB -0.769 41.384 42.059 0.157 0.000 0.894 41 L HN 0.229 nan 8.230 nan 0.000 0.432 42 F N -0.196 119.804 119.950 0.083 0.000 2.091 42 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 42 F C 2.050 177.943 175.800 0.156 0.000 1.103 42 F CA 2.105 60.158 58.000 0.089 0.000 1.228 42 F CB -0.349 38.676 39.000 0.042 0.000 0.984 42 F HN 0.072 nan 8.300 nan 0.000 0.477 43 L N -1.252 120.110 121.223 0.232 0.000 2.109 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 43 L C 2.383 179.360 176.870 0.178 0.000 1.086 43 L CA 1.150 56.100 54.840 0.184 0.000 0.760 43 L CB -0.854 41.387 42.059 0.302 0.000 0.910 43 L HN 0.235 nan 8.230 nan 0.000 0.437 44 F N 1.424 121.446 119.950 0.119 0.000 2.069 44 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 44 F C 2.209 178.031 175.800 0.038 0.000 1.113 44 F CA 1.910 59.987 58.000 0.129 0.000 1.214 44 F CB -0.144 38.988 39.000 0.220 0.000 0.978 44 F HN 0.103 nan 8.300 nan 0.000 0.474 45 D N -1.117 119.388 120.400 0.175 0.000 2.144 45 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 45 D C 2.015 178.223 176.300 -0.153 0.000 0.984 45 D CA 1.634 55.639 54.000 0.008 0.000 0.834 45 D CB -0.603 40.233 40.800 0.060 0.000 0.955 45 D HN 0.445 nan 8.370 nan 0.000 0.465 46 H N 0.798 119.660 119.070 -0.345 0.000 2.353 46 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 46 H C 1.891 177.044 175.328 -0.290 0.000 1.090 46 H CA 1.933 57.744 56.048 -0.395 0.000 1.327 46 H CB -0.226 29.182 29.762 -0.590 0.000 1.383 46 H HN 0.040 nan 8.280 nan 0.000 0.508 47 A N 0.933 123.593 122.820 -0.268 0.000 1.892 47 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 47 A C 2.650 180.089 177.584 -0.241 0.000 1.188 47 A CA 2.184 54.114 52.037 -0.178 0.000 0.631 47 A CB -1.491 17.462 19.000 -0.079 0.000 0.822 47 A HN 0.622 nan 8.150 nan 0.000 0.447 48 A N -0.660 121.960 122.820 -0.333 0.000 1.940 48 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 48 A C 1.964 179.442 177.584 -0.176 0.000 1.176 48 A CA 2.167 54.047 52.037 -0.261 0.000 0.631 48 A CB -0.486 18.331 19.000 -0.306 0.000 0.814 48 A HN 0.557 nan 8.150 nan 0.000 0.446 49 E N 0.086 120.130 120.200 -0.261 0.000 2.150 49 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 49 E C 1.919 178.175 176.600 -0.573 0.000 0.985 49 E CA 1.297 57.489 56.400 -0.347 0.000 0.814 49 E CB -0.098 29.421 29.700 -0.302 0.000 0.752 49 E HN 0.573 nan 8.360 nan 0.000 0.466 50 E N -0.451 119.486 120.200 -0.438 0.000 2.077 50 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 50 E C 1.916 178.475 176.600 -0.068 0.000 0.989 50 E CA 1.002 57.259 56.400 -0.238 0.000 0.800 50 E CB -0.555 29.105 29.700 -0.066 0.000 0.746 50 E HN 0.440 nan 8.360 nan 0.000 0.452 51 Y N 2.384 122.595 120.300 -0.148 0.000 2.224 51 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 51 Y C 2.111 177.971 175.900 -0.067 0.000 1.146 51 Y CA 1.537 59.590 58.100 -0.079 0.000 1.182 51 Y CB 0.128 38.536 38.460 -0.086 0.000 0.983 51 Y HN -0.063 nan 8.280 nan 0.000 0.524 52 E N -0.414 119.727 120.200 -0.098 0.000 2.118 52 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 52 E C 1.998 178.557 176.600 -0.068 0.000 0.992 52 E CA 1.899 58.219 56.400 -0.133 0.000 0.804 52 E CB -0.655 28.980 29.700 -0.109 0.000 0.741 52 E HN 0.757 nan 8.360 nan 0.000 0.458 53 H N 0.485 119.555 119.070 0.000 0.000 2.321 53 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 53 H C 2.151 177.454 175.328 -0.042 0.000 1.087 53 H CA 0.922 57.012 56.048 0.070 0.000 1.319 53 H CB 0.026 29.878 29.762 0.149 0.000 1.379 53 H HN 0.202 nan 8.280 nan 0.000 0.501 54 A N 1.595 124.426 122.820 0.018 0.000 1.908 54 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 54 A C 2.134 179.631 177.584 -0.146 0.000 1.181 54 A CA 1.736 53.725 52.037 -0.080 0.000 0.627 54 A CB -0.336 18.584 19.000 -0.134 0.000 0.818 54 A HN 0.326 nan 8.150 nan 0.000 0.445 55 K N -0.349 119.884 120.400 -0.277 0.000 2.057 55 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 55 K C 2.084 178.643 176.600 -0.069 0.000 1.049 55 K CA 1.629 57.779 56.287 -0.229 0.000 0.931 55 K CB -0.173 32.151 32.500 -0.293 0.000 0.714 55 K HN 0.448 nan 8.250 nan 0.000 0.440 56 K N 0.791 121.183 120.400 -0.014 0.000 2.097 56 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 56 K C 2.113 178.881 176.600 0.280 0.000 1.050 56 K CA 0.971 57.306 56.287 0.080 0.000 0.938 56 K CB -0.083 32.376 32.500 -0.069 0.000 0.718 56 K HN 0.069 nan 8.250 nan 0.000 0.442 57 L N 0.743 122.100 121.223 0.224 0.000 2.046 57 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 57 L C 2.324 179.276 176.870 0.136 0.000 1.077 57 L CA 1.119 56.090 54.840 0.218 0.000 0.747 57 L CB -0.439 41.666 42.059 0.077 0.000 0.896 57 L HN 0.156 nan 8.230 nan 0.000 0.432 58 I N -0.055 120.547 120.570 0.055 0.000 2.163 58 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 58 I C 2.462 178.585 176.117 0.009 0.000 1.085 58 I CA 1.551 62.859 61.300 0.013 0.000 1.347 58 I CB -0.230 37.754 38.000 -0.026 0.000 1.044 58 I HN 0.168 nan 8.210 nan 0.000 0.408 59 I N -0.024 120.562 120.570 0.027 0.000 2.194 59 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 59 I C 2.493 178.609 176.117 -0.001 0.000 1.093 59 I CA 1.653 62.964 61.300 0.018 0.000 1.355 59 I CB -0.397 37.626 38.000 0.039 0.000 1.046 59 I HN 0.166 nan 8.210 nan 0.000 0.413 60 F N 1.396 121.229 119.950 -0.194 0.000 2.134 60 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 60 F C 2.213 177.858 175.800 -0.259 0.000 1.097 60 F CA 1.576 59.326 58.000 -0.416 0.000 1.264 60 F CB -0.321 38.089 39.000 -0.983 0.000 1.001 60 F HN -0.116 nan 8.300 nan 0.000 0.479 61 L N 0.026 121.165 121.223 -0.141 0.000 2.012 61 L HA -0.302 4.037 4.340 -0.000 0.000 0.210 61 L C 2.345 179.096 176.870 -0.197 0.000 1.073 61 L CA 1.514 56.246 54.840 -0.179 0.000 0.748 61 L CB -1.023 41.002 42.059 -0.056 0.000 0.891 61 L HN 0.149 nan 8.230 nan 0.000 0.431 62 N N 0.409 119.030 118.700 -0.133 0.000 2.061 62 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 62 N C 1.715 177.138 175.510 -0.144 0.000 1.030 62 N CA 1.850 54.834 53.050 -0.111 0.000 0.856 62 N CB -0.344 38.102 38.487 -0.069 0.000 1.023 62 N HN 0.577 nan 8.380 nan 0.000 0.424 63 E N 0.102 120.189 120.200 -0.188 0.000 2.204 63 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 63 E C 0.619 177.074 176.600 -0.241 0.000 0.989 63 E CA 0.834 57.121 56.400 -0.189 0.000 0.824 63 E CB -0.163 29.434 29.700 -0.171 0.000 0.756 63 E HN 0.247 nan 8.360 nan 0.000 0.477 64 N N 1.002 119.495 118.700 -0.346 0.000 2.314 64 N HA 0.011 4.751 4.740 -0.000 0.000 0.200 64 N C -0.444 174.945 175.510 -0.201 0.000 1.135 64 N CA 0.147 53.003 53.050 -0.323 0.000 0.835 64 N CB 0.194 38.383 38.487 -0.496 0.000 0.989 64 N HN 0.125 nan 8.380 nan 0.000 0.478 65 N N 0.076 118.680 118.700 -0.160 0.000 2.735 65 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 65 N C -1.199 174.248 175.510 -0.106 0.000 1.083 65 N CA 0.423 53.404 53.050 -0.115 0.000 0.703 65 N CB -1.375 37.052 38.487 -0.100 0.000 1.005 65 N HN -0.006 nan 8.380 nan 0.000 0.550 66 V N 0.774 120.617 119.914 -0.118 0.000 2.350 66 V HA 0.363 4.483 4.120 -0.000 0.000 0.276 66 V C -1.821 174.232 176.094 -0.068 0.000 1.028 66 V CA -1.504 60.742 62.300 -0.091 0.000 0.860 66 V CB 1.654 33.415 31.823 -0.104 0.000 0.990 66 V HN -0.022 nan 8.190 nan 0.000 0.453 67 P HA 0.078 nan 4.420 nan 0.000 0.264 67 P C -0.408 176.876 177.300 -0.027 0.000 1.193 67 P CA 0.079 63.157 63.100 -0.036 0.000 0.763 67 P CB 0.421 32.103 31.700 -0.030 0.000 0.810 68 V N 5.066 124.967 119.914 -0.022 0.000 2.530 68 V HA 0.097 4.216 4.120 -0.000 0.000 0.282 68 V C 0.620 176.711 176.094 -0.004 0.000 1.048 68 V CA 0.127 62.420 62.300 -0.011 0.000 0.997 68 V CB 0.395 32.213 31.823 -0.009 0.000 0.987 68 V HN 0.477 nan 8.190 nan 0.000 0.477 69 Q N 5.187 124.988 119.800 0.001 0.000 2.456 69 Q HA 0.487 4.826 4.340 -0.000 0.000 0.252 69 Q C -1.088 174.919 176.000 0.011 0.000 1.042 69 Q CA -0.290 55.516 55.803 0.004 0.000 0.766 69 Q CB 1.635 30.374 28.738 0.001 0.000 1.196 69 Q HN 0.642 nan 8.270 nan 0.000 0.504 70 L N 2.572 123.804 121.223 0.015 0.000 2.290 70 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 70 L C 0.838 177.721 176.870 0.021 0.000 1.078 70 L CA -0.321 54.532 54.840 0.023 0.000 0.815 70 L CB 0.820 42.897 42.059 0.029 0.000 1.162 70 L HN 0.564 nan 8.230 nan 0.000 0.435 71 T N -0.788 113.781 114.554 0.024 0.000 2.923 71 T HA 0.382 4.732 4.350 -0.000 0.000 0.281 71 T C 0.321 175.035 174.700 0.024 0.000 0.995 71 T CA -0.826 61.287 62.100 0.021 0.000 0.985 71 T CB 1.341 70.221 68.868 0.019 0.000 1.114 71 T HN 0.444 nan 8.240 nan 0.000 0.548 72 S N 0.364 116.076 115.700 0.020 0.000 2.560 72 S HA 0.288 4.758 4.470 -0.000 0.000 0.284 72 S C 0.065 174.679 174.600 0.024 0.000 1.327 72 S CA -0.485 57.727 58.200 0.020 0.000 1.055 72 S CB -0.403 62.806 63.200 0.015 0.000 0.868 72 S HN 0.532 nan 8.310 nan 0.000 0.506 73 I N 2.271 122.856 120.570 0.026 0.000 2.330 73 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 73 I C 0.466 176.596 176.117 0.022 0.000 1.001 73 I CA -0.267 61.050 61.300 0.029 0.000 1.193 73 I CB 1.457 39.479 38.000 0.037 0.000 1.345 73 I HN 0.449 nan 8.210 nan 0.000 0.461 74 S N 4.247 119.959 115.700 0.020 0.000 2.572 74 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 74 S C 0.477 175.087 174.600 0.016 0.000 1.341 74 S CA -0.709 57.501 58.200 0.016 0.000 1.043 74 S CB 0.889 64.097 63.200 0.014 0.000 0.887 74 S HN 0.704 nan 8.310 nan 0.000 0.516 75 A N 4.867 127.696 122.820 0.014 0.000 2.548 75 A HA 0.349 4.669 4.320 -0.000 0.000 0.247 75 A C -1.636 175.967 177.584 0.031 0.000 1.067 75 A CA -0.916 51.131 52.037 0.017 0.000 0.757 75 A CB -0.591 18.411 19.000 0.004 0.000 0.996 75 A HN 0.580 nan 8.150 nan 0.000 0.504 76 P HA 0.166 nan 4.420 nan 0.000 0.274 76 P C -0.310 177.041 177.300 0.086 0.000 1.237 76 P CA -0.405 62.723 63.100 0.046 0.000 0.793 76 P CB 0.484 32.217 31.700 0.054 0.000 0.977 77 E N 0.742 120.962 120.200 0.034 0.000 2.502 77 E HA -0.107 4.243 4.350 -0.000 0.000 0.261 77 E C 0.974 177.548 176.600 -0.044 0.000 0.974 77 E CA 0.473 56.823 56.400 -0.083 0.000 0.936 77 E CB 0.117 29.683 29.700 -0.223 0.000 0.926 77 E HN 0.629 nan 8.360 nan 0.000 0.459 78 H N 1.467 120.370 119.070 -0.278 0.000 3.457 78 H HA 0.254 4.810 4.556 -0.000 0.000 0.255 78 H C -0.301 174.920 175.328 -0.178 0.000 1.082 78 H CA -0.281 55.726 56.048 -0.069 0.000 1.189 78 H CB 0.571 30.371 29.762 0.063 0.000 1.511 78 H HN 0.146 nan 8.280 nan 0.000 0.527 79 K N 1.063 120.908 120.400 -0.925 0.000 2.213 79 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 79 K C -1.498 174.529 176.600 -0.955 0.000 1.002 79 K CA -0.459 55.469 56.287 -0.598 0.000 0.868 79 K CB 1.680 33.889 32.500 -0.486 0.000 1.093 79 K HN -0.073 nan 8.250 nan 0.000 0.454 80 F N 0.234 119.983 119.950 -0.335 0.000 2.613 80 F HA 0.232 4.759 4.527 -0.000 0.000 0.314 80 F C 1.280 176.773 175.800 -0.512 0.000 1.075 80 F CA -0.801 56.814 58.000 -0.642 0.000 0.945 80 F CB 1.953 40.225 39.000 -1.213 0.000 1.310 80 F HN 0.529 nan 8.300 nan 0.000 0.467 81 E N 0.850 120.929 120.200 -0.202 0.000 2.170 81 E HA 0.330 4.680 4.350 -0.000 0.000 0.191 81 E C 0.677 177.222 176.600 -0.092 0.000 0.981 81 E CA 0.503 56.854 56.400 -0.081 0.000 0.830 81 E CB 0.435 30.109 29.700 -0.043 0.000 0.775 81 E HN 0.783 nan 8.360 nan 0.000 0.470 82 G N -0.356 108.235 108.800 -0.348 0.000 2.320 82 G HA2 0.086 4.046 3.960 -0.000 0.000 0.296 82 G HA3 0.086 4.046 3.960 -0.000 0.000 0.296 82 G C -0.302 174.448 174.900 -0.251 0.000 1.306 82 G CA -0.666 44.309 45.100 -0.208 0.000 0.836 82 G HN 0.028 nan 8.290 nan 0.000 0.517 83 L N 0.289 121.526 121.223 0.024 0.000 2.012 83 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 83 L C 2.895 179.846 176.870 0.135 0.000 1.073 83 L CA 3.489 58.401 54.840 0.120 0.000 0.748 83 L CB -0.757 41.410 42.059 0.181 0.000 0.891 83 L HN 0.688 nan 8.230 nan 0.000 0.431 84 T N -0.883 113.714 114.554 0.072 0.000 2.684 84 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 84 T C 1.771 176.511 174.700 0.066 0.000 1.036 84 T CA 1.764 63.907 62.100 0.072 0.000 1.148 84 T CB -0.294 68.593 68.868 0.032 0.000 0.863 84 T HN 0.482 nan 8.240 nan 0.000 0.436 85 Q N 0.241 120.039 119.800 -0.003 0.000 2.096 85 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 85 Q C 2.371 178.337 176.000 -0.057 0.000 0.982 85 Q CA 1.320 57.110 55.803 -0.022 0.000 0.850 85 Q CB -0.310 28.399 28.738 -0.049 0.000 0.901 85 Q HN 0.546 nan 8.270 nan 0.000 0.422 86 I N -0.136 120.328 120.570 -0.176 0.000 2.163 86 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 86 I C 1.827 177.800 176.117 -0.239 0.000 1.085 86 I CA 1.263 62.342 61.300 -0.368 0.000 1.347 86 I CB -0.234 37.422 38.000 -0.574 0.000 1.044 86 I HN 0.186 nan 8.210 nan 0.000 0.408 87 F N 0.381 120.327 119.950 -0.005 0.000 2.325 87 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 87 F C 2.632 178.519 175.800 0.145 0.000 1.090 87 F CA 1.069 59.138 58.000 0.116 0.000 1.392 87 F CB -0.369 38.671 39.000 0.067 0.000 1.053 87 F HN 0.058 nan 8.300 nan 0.000 0.521 88 Q N 1.138 121.064 119.800 0.210 0.000 2.050 88 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 88 Q C 1.984 178.059 176.000 0.125 0.000 0.980 88 Q CA 1.875 57.782 55.803 0.172 0.000 0.840 88 Q CB -0.192 28.608 28.738 0.104 0.000 0.898 88 Q HN 0.255 nan 8.270 nan 0.000 0.424 89 K N -0.502 119.926 120.400 0.047 0.000 2.057 89 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 89 K C 2.056 178.640 176.600 -0.026 0.000 1.049 89 K CA 1.149 57.434 56.287 -0.005 0.000 0.931 89 K CB -0.290 32.196 32.500 -0.023 0.000 0.714 89 K HN 0.295 nan 8.250 nan 0.000 0.440 90 A N 0.737 123.548 122.820 -0.015 0.000 1.902 90 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 90 A C 2.077 179.695 177.584 0.057 0.000 1.181 90 A CA 1.335 53.375 52.037 0.006 0.000 0.623 90 A CB -0.757 18.310 19.000 0.112 0.000 0.818 90 A HN 0.400 nan 8.150 nan 0.000 0.443 91 Y N 1.028 121.372 120.300 0.074 0.000 2.145 91 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 91 Y C 2.188 178.047 175.900 -0.067 0.000 1.145 91 Y CA 1.987 60.126 58.100 0.066 0.000 1.148 91 Y CB -0.568 37.980 38.460 0.147 0.000 0.981 91 Y HN 0.510 nan 8.280 nan 0.000 0.507 92 E N -1.375 118.701 120.200 -0.206 0.000 2.085 92 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 92 E C 2.032 178.209 176.600 -0.704 0.000 0.994 92 E CA 1.452 57.575 56.400 -0.463 0.000 0.801 92 E CB -0.390 29.152 29.700 -0.263 0.000 0.743 92 E HN 0.609 nan 8.360 nan 0.000 0.453 93 H N 1.076 119.870 119.070 -0.461 0.000 2.353 93 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 93 H C 1.915 177.087 175.328 -0.260 0.000 1.090 93 H CA 1.594 57.434 56.048 -0.347 0.000 1.327 93 H CB 0.205 29.827 29.762 -0.233 0.000 1.383 93 H HN 0.022 nan 8.280 nan 0.000 0.508 94 E N 0.591 120.617 120.200 -0.290 0.000 2.110 94 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 94 E C 2.269 178.711 176.600 -0.264 0.000 0.988 94 E CA 1.032 57.280 56.400 -0.253 0.000 0.804 94 E CB -0.194 29.421 29.700 -0.141 0.000 0.745 94 E HN 0.701 nan 8.360 nan 0.000 0.458 95 Q N -0.255 119.320 119.800 -0.375 0.000 2.096 95 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 95 Q C 2.065 177.982 176.000 -0.137 0.000 0.982 95 Q CA 1.490 57.111 55.803 -0.305 0.000 0.850 95 Q CB -0.343 28.140 28.738 -0.426 0.000 0.901 95 Q HN 0.616 nan 8.270 nan 0.000 0.422 96 H N -0.199 118.748 119.070 -0.205 0.000 2.357 96 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 96 H C 2.062 177.273 175.328 -0.195 0.000 1.082 96 H CA 0.623 56.567 56.048 -0.173 0.000 1.342 96 H CB 0.173 29.849 29.762 -0.143 0.000 1.389 96 H HN 0.165 nan 8.280 nan 0.000 0.511 97 I N 0.754 121.225 120.570 -0.166 0.000 2.179 97 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 97 I C 2.397 178.412 176.117 -0.169 0.000 1.088 97 I CA 1.073 62.264 61.300 -0.181 0.000 1.357 97 I CB -0.972 36.891 38.000 -0.228 0.000 1.051 97 I HN 0.183 nan 8.210 nan 0.000 0.409 98 S N 0.260 115.864 115.700 -0.159 0.000 2.359 98 S HA -0.258 4.211 4.470 -0.000 0.000 0.224 98 S C 1.952 176.477 174.600 -0.125 0.000 1.035 98 S CA 1.669 59.778 58.200 -0.151 0.000 1.018 98 S CB -0.317 62.826 63.200 -0.096 0.000 0.876 98 S HN 0.505 nan 8.310 nan 0.000 0.448 99 E N 1.110 121.261 120.200 -0.082 0.000 2.085 99 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 99 E C 2.173 178.732 176.600 -0.069 0.000 0.994 99 E CA 1.530 57.894 56.400 -0.060 0.000 0.801 99 E CB -0.186 29.494 29.700 -0.032 0.000 0.743 99 E HN 0.620 nan 8.360 nan 0.000 0.453 100 S N 0.424 116.080 115.700 -0.074 0.000 2.382 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 100 S C 2.073 176.625 174.600 -0.080 0.000 1.027 100 S CA 1.190 59.352 58.200 -0.063 0.000 0.991 100 S CB -0.574 62.599 63.200 -0.046 0.000 0.823 100 S HN 0.344 nan 8.310 nan 0.000 0.469 101 I N 2.310 122.789 120.570 -0.152 0.000 2.202 101 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 101 I C 2.474 178.498 176.117 -0.155 0.000 1.091 101 I CA 1.109 62.280 61.300 -0.214 0.000 1.368 101 I CB -0.672 37.052 38.000 -0.459 0.000 1.058 101 I HN 0.268 nan 8.210 nan 0.000 0.410 102 N N 1.171 119.791 118.700 -0.133 0.000 2.094 102 N HA -0.260 4.480 4.740 -0.000 0.000 0.191 102 N C 1.589 177.077 175.510 -0.036 0.000 1.023 102 N CA 1.464 54.464 53.050 -0.083 0.000 0.857 102 N CB -0.824 37.624 38.487 -0.065 0.000 1.013 102 N HN 0.462 nan 8.380 nan 0.000 0.426 103 N N 0.884 119.566 118.700 -0.029 0.000 2.120 103 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 103 N C 1.732 177.263 175.510 0.036 0.000 1.024 103 N CA 0.870 53.923 53.050 0.005 0.000 0.852 103 N CB 0.023 38.504 38.487 -0.009 0.000 1.003 103 N HN 0.210 nan 8.380 nan 0.000 0.424 104 I N 0.710 121.288 120.570 0.012 0.000 2.202 104 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 104 I C 2.349 178.509 176.117 0.072 0.000 1.091 104 I CA 0.702 62.027 61.300 0.041 0.000 1.368 104 I CB -0.342 37.673 38.000 0.025 0.000 1.058 104 I HN -0.034 nan 8.210 nan 0.000 0.410 105 V N 1.147 121.069 119.914 0.013 0.000 2.343 105 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 105 V C 2.227 178.402 176.094 0.135 0.000 1.051 105 V CA 2.421 64.738 62.300 0.028 0.000 1.036 105 V CB -0.724 31.038 31.823 -0.101 0.000 0.654 105 V HN 0.486 nan 8.190 nan 0.000 0.451 106 D N -0.681 119.777 120.400 0.096 0.000 2.117 106 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 106 D C 2.073 178.423 176.300 0.084 0.000 0.987 106 D CA 1.756 55.810 54.000 0.090 0.000 0.829 106 D CB -0.159 40.677 40.800 0.060 0.000 0.961 106 D HN 0.634 nan 8.370 nan 0.000 0.460 107 H N -0.731 118.355 119.070 0.026 0.000 2.387 107 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 107 H C 1.928 177.265 175.328 0.015 0.000 1.090 107 H CA 1.774 57.833 56.048 0.018 0.000 1.332 107 H CB -0.182 29.590 29.762 0.016 0.000 1.386 107 H HN 0.198 nan 8.280 nan 0.000 0.516 108 A N 0.606 123.511 122.820 0.143 0.000 1.883 108 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 108 A C 2.472 180.003 177.584 -0.089 0.000 1.186 108 A CA 1.726 53.805 52.037 0.069 0.000 0.624 108 A CB -0.811 18.274 19.000 0.142 0.000 0.822 108 A HN 0.506 nan 8.150 nan 0.000 0.444 109 I N -0.500 120.046 120.570 -0.041 0.000 2.127 109 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 109 I C 2.269 178.312 176.117 -0.125 0.000 1.075 109 I CA 1.414 62.635 61.300 -0.132 0.000 1.334 109 I CB -0.277 37.711 38.000 -0.021 0.000 1.040 109 I HN 0.161 nan 8.210 nan 0.000 0.405 110 K N 0.532 120.860 120.400 -0.120 0.000 2.147 110 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 110 K C 1.999 178.499 176.600 -0.166 0.000 1.049 110 K CA 1.169 57.369 56.287 -0.146 0.000 0.936 110 K CB -0.530 31.853 32.500 -0.195 0.000 0.722 110 K HN 0.234 nan 8.250 nan 0.000 0.446 111 S N 0.507 116.087 115.700 -0.199 0.000 2.593 111 S HA 0.074 4.544 4.470 -0.000 0.000 0.217 111 S C 0.028 174.580 174.600 -0.080 0.000 0.966 111 S CA -0.101 58.018 58.200 -0.135 0.000 0.914 111 S CB 0.058 63.197 63.200 -0.100 0.000 0.776 111 S HN 0.255 nan 8.310 nan 0.000 0.523 112 K N 1.257 121.587 120.400 -0.117 0.000 3.129 112 K HA -0.175 4.145 4.320 -0.000 0.000 0.273 112 K C -0.826 175.708 176.600 -0.110 0.000 1.123 112 K CA 0.689 56.922 56.287 -0.089 0.000 0.800 112 K CB -1.412 31.114 32.500 0.044 0.000 1.238 112 K HN 0.250 nan 8.250 nan 0.000 0.492 113 D N 0.534 120.818 120.400 -0.194 0.000 2.524 113 D HA 0.090 4.730 4.640 -0.000 0.000 0.222 113 D C 0.781 177.023 176.300 -0.096 0.000 1.142 113 D CA -0.257 53.709 54.000 -0.056 0.000 0.973 113 D CB 0.319 41.143 40.800 0.039 0.000 1.025 113 D HN 0.212 nan 8.370 nan 0.000 0.519 114 H N 1.748 120.895 119.070 0.127 0.000 2.544 114 H HA 0.101 4.657 4.556 -0.000 0.000 0.269 114 H C 1.712 177.178 175.328 0.230 0.000 0.970 114 H CA 0.778 56.922 56.048 0.160 0.000 1.219 114 H CB 0.515 30.305 29.762 0.047 0.000 1.421 114 H HN 0.494 nan 8.280 nan 0.000 0.555 115 A N 0.719 123.710 122.820 0.286 0.000 1.883 115 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 115 A C 2.533 180.336 177.584 0.365 0.000 1.186 115 A CA 2.171 54.395 52.037 0.311 0.000 0.624 115 A CB -0.818 18.348 19.000 0.276 0.000 0.822 115 A HN 0.309 nan 8.150 nan 0.000 0.444 116 T N -1.076 113.683 114.554 0.341 0.000 2.812 116 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 116 T C 1.609 176.411 174.700 0.170 0.000 1.042 116 T CA 1.330 63.590 62.100 0.265 0.000 1.140 116 T CB -0.402 68.635 68.868 0.283 0.000 0.870 116 T HN 0.452 nan 8.240 nan 0.000 0.445 117 F N 3.027 123.010 119.950 0.056 0.000 2.065 117 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 117 F C 2.401 178.229 175.800 0.046 0.000 1.112 117 F CA 1.681 59.700 58.000 0.031 0.000 1.212 117 F CB -0.332 38.694 39.000 0.044 0.000 0.975 117 F HN 0.111 nan 8.300 nan 0.000 0.476 118 N N 0.184 119.095 118.700 0.352 0.000 2.120 118 N HA -0.281 4.459 4.740 -0.000 0.000 0.188 118 N C 2.173 177.730 175.510 0.078 0.000 1.024 118 N CA 1.735 54.925 53.050 0.234 0.000 0.852 118 N CB -0.679 37.984 38.487 0.293 0.000 1.003 118 N HN 0.474 nan 8.380 nan 0.000 0.424 119 F N 1.616 121.526 119.950 -0.066 0.000 2.161 119 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 119 F C 1.989 177.653 175.800 -0.227 0.000 1.089 119 F CA 1.035 58.935 58.000 -0.167 0.000 1.282 119 F CB -0.165 38.452 39.000 -0.637 0.000 1.010 119 F HN -0.002 nan 8.300 nan 0.000 0.485 120 L N 0.381 121.286 121.223 -0.530 0.000 2.610 120 L HA -0.097 4.243 4.340 -0.000 0.000 0.232 120 L C 2.153 178.551 176.870 -0.786 0.000 1.149 120 L CA 0.037 54.419 54.840 -0.762 0.000 0.872 120 L CB -0.573 41.232 42.059 -0.423 0.000 0.992 120 L HN 0.200 nan 8.230 nan 0.000 0.447 121 Q N 0.203 119.663 119.800 -0.565 0.000 2.119 121 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 121 Q C 2.060 177.871 176.000 -0.315 0.000 0.972 121 Q CA 1.623 57.186 55.803 -0.401 0.000 0.847 121 Q CB -0.411 28.191 28.738 -0.227 0.000 0.903 121 Q HN 0.762 nan 8.270 nan 0.000 0.433 122 W N -0.322 120.834 121.300 -0.239 0.000 2.350 122 W HA -0.209 4.451 4.660 -0.000 0.000 0.289 122 W C 1.596 178.040 176.519 -0.125 0.000 1.215 122 W CA 0.769 58.011 57.345 -0.171 0.000 1.236 122 W CB -1.196 28.147 29.460 -0.195 0.000 1.130 122 W HN 0.086 nan 8.180 nan 0.000 0.541 123 Y N 2.219 121.627 120.300 -1.486 0.000 2.243 123 Y HA -0.089 4.460 4.550 -0.000 0.000 0.293 123 Y C 2.671 178.147 175.900 -0.706 0.000 1.124 123 Y CA 1.570 58.762 58.100 -1.512 0.000 1.159 123 Y CB -0.961 36.302 38.460 -1.994 0.000 1.008 123 Y HN -0.188 nan 8.280 nan 0.000 0.527 124 V N 0.536 120.096 119.914 -0.591 0.000 2.287 124 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 124 V C 2.705 178.654 176.094 -0.241 0.000 1.053 124 V CA 2.042 64.085 62.300 -0.428 0.000 1.027 124 V CB -1.640 29.965 31.823 -0.363 0.000 0.646 124 V HN 0.493 nan 8.190 nan 0.000 0.447 125 A N -0.496 122.226 122.820 -0.164 0.000 1.877 125 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 125 A C 2.182 179.791 177.584 0.042 0.000 1.186 125 A CA 1.927 53.950 52.037 -0.024 0.000 0.620 125 A CB -0.514 18.491 19.000 0.008 0.000 0.822 125 A HN 0.629 nan 8.150 nan 0.000 0.443 126 E N -1.086 119.135 120.200 0.035 0.000 2.106 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 126 E C 2.244 178.880 176.600 0.060 0.000 0.984 126 E CA 1.320 57.785 56.400 0.109 0.000 0.806 126 E CB -0.111 29.732 29.700 0.239 0.000 0.750 126 E HN 0.670 nan 8.360 nan 0.000 0.458 127 Q N 0.439 120.183 119.800 -0.093 0.000 2.119 127 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 127 Q C 1.872 177.867 176.000 -0.009 0.000 0.972 127 Q CA 1.847 57.586 55.803 -0.108 0.000 0.847 127 Q CB -0.338 28.184 28.738 -0.360 0.000 0.903 127 Q HN 0.381 nan 8.270 nan 0.000 0.433 128 H N 0.386 119.410 119.070 -0.076 0.000 2.319 128 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 128 H C 1.842 177.196 175.328 0.044 0.000 1.092 128 H CA 2.152 58.187 56.048 -0.022 0.000 1.302 128 H CB -0.095 29.644 29.762 -0.038 0.000 1.373 128 H HN 0.432 nan 8.280 nan 0.000 0.497 129 E N 0.590 120.764 120.200 -0.043 0.000 2.110 129 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 129 E C 1.938 178.548 176.600 0.018 0.000 0.988 129 E CA 1.505 57.877 56.400 -0.047 0.000 0.804 129 E CB -0.016 29.722 29.700 0.064 0.000 0.745 129 E HN 0.735 nan 8.360 nan 0.000 0.458 130 E N 0.414 120.681 120.200 0.111 0.000 2.047 130 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 130 E C 2.132 178.903 176.600 0.286 0.000 0.987 130 E CA 1.034 57.583 56.400 0.247 0.000 0.799 130 E CB -0.097 29.801 29.700 0.331 0.000 0.752 130 E HN 0.320 nan 8.360 nan 0.000 0.449 131 E N 0.534 120.824 120.200 0.149 0.000 2.085 131 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 131 E C 2.120 178.843 176.600 0.206 0.000 0.994 131 E CA 1.140 57.653 56.400 0.189 0.000 0.801 131 E CB 0.163 29.916 29.700 0.088 0.000 0.743 131 E HN 0.045 nan 8.360 nan 0.000 0.453 132 V N 1.260 121.168 119.914 -0.010 0.000 2.343 132 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 132 V C 2.426 178.517 176.094 -0.005 0.000 1.051 132 V CA 1.524 63.790 62.300 -0.056 0.000 1.036 132 V CB -0.489 31.205 31.823 -0.216 0.000 0.654 132 V HN 0.342 nan 8.190 nan 0.000 0.451 133 L N -0.486 120.760 121.223 0.039 0.000 2.012 133 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 133 L C 2.144 178.978 176.870 -0.060 0.000 1.073 133 L CA 2.122 56.959 54.840 -0.005 0.000 0.748 133 L CB -0.730 41.352 42.059 0.039 0.000 0.891 133 L HN 0.251 nan 8.230 nan 0.000 0.431 134 F N 0.015 119.998 119.950 0.055 0.000 2.186 134 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 134 F C 2.532 178.249 175.800 -0.138 0.000 1.090 134 F CA 1.591 59.650 58.000 0.099 0.000 1.307 134 F CB -0.556 38.605 39.000 0.267 0.000 1.019 134 F HN 0.088 nan 8.300 nan 0.000 0.489 135 K N 0.728 121.026 120.400 -0.171 0.000 2.032 135 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 135 K C 1.482 177.884 176.600 -0.329 0.000 1.048 135 K CA 2.105 58.029 56.287 -0.606 0.000 0.927 135 K CB -0.551 31.711 32.500 -0.397 0.000 0.712 135 K HN 0.166 nan 8.250 nan 0.000 0.441 136 D N 0.728 121.010 120.400 -0.197 0.000 2.117 136 D HA -0.100 4.539 4.640 -0.000 0.000 0.198 136 D C 2.118 178.296 176.300 -0.202 0.000 0.982 136 D CA 1.021 54.922 54.000 -0.165 0.000 0.828 136 D CB -0.163 40.573 40.800 -0.106 0.000 0.967 136 D HN 0.299 nan 8.370 nan 0.000 0.464 137 I N 0.366 120.781 120.570 -0.258 0.000 2.179 137 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 137 I C 2.333 178.224 176.117 -0.377 0.000 1.088 137 I CA 0.427 61.499 61.300 -0.380 0.000 1.357 137 I CB -0.113 37.487 38.000 -0.667 0.000 1.051 137 I HN 0.007 nan 8.210 nan 0.000 0.409 138 L N 0.963 122.034 121.223 -0.254 0.000 2.012 138 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 138 L C 1.954 178.708 176.870 -0.194 0.000 1.073 138 L CA 2.036 56.774 54.840 -0.169 0.000 0.748 138 L CB -0.880 41.119 42.059 -0.101 0.000 0.891 138 L HN 0.177 nan 8.230 nan 0.000 0.431 139 D N -0.475 119.794 120.400 -0.217 0.000 2.133 139 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 139 D C 2.205 178.372 176.300 -0.221 0.000 0.997 139 D CA 1.257 55.143 54.000 -0.190 0.000 0.840 139 D CB 0.004 40.698 40.800 -0.176 0.000 0.947 139 D HN 0.158 nan 8.370 nan 0.000 0.452 140 K N 0.366 120.586 120.400 -0.299 0.000 2.062 140 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 140 K C 2.110 178.492 176.600 -0.364 0.000 1.051 140 K CA 0.494 56.528 56.287 -0.422 0.000 0.941 140 K CB -0.423 31.642 32.500 -0.725 0.000 0.719 140 K HN 0.145 nan 8.250 nan 0.000 0.440 141 I N 0.809 121.188 120.570 -0.320 0.000 2.208 141 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 141 I C 1.872 177.893 176.117 -0.160 0.000 1.097 141 I CA 1.515 62.670 61.300 -0.240 0.000 1.363 141 I CB -0.215 37.644 38.000 -0.235 0.000 1.051 141 I HN 0.276 nan 8.210 nan 0.000 0.413 142 E N 0.336 120.451 120.200 -0.142 0.000 2.152 142 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 142 E C 2.102 178.641 176.600 -0.102 0.000 0.983 142 E CA 0.853 57.195 56.400 -0.097 0.000 0.818 142 E CB -0.105 29.550 29.700 -0.076 0.000 0.758 142 E HN 0.328 nan 8.360 nan 0.000 0.467 143 L N 1.086 122.227 121.223 -0.136 0.000 2.093 143 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 143 L C 1.975 178.772 176.870 -0.121 0.000 1.085 143 L CA 1.478 56.240 54.840 -0.130 0.000 0.755 143 L CB -0.100 41.862 42.059 -0.163 0.000 0.904 143 L HN 0.055 nan 8.230 nan 0.000 0.435 144 I N -0.562 119.920 120.570 -0.146 0.000 2.233 144 I HA 0.097 4.267 4.170 -0.000 0.000 0.243 144 I C 1.507 177.580 176.117 -0.073 0.000 1.093 144 I CA 0.693 61.922 61.300 -0.118 0.000 1.380 144 I CB -0.887 37.025 38.000 -0.146 0.000 1.067 144 I HN 0.471 nan 8.210 nan 0.000 0.413 145 G N 1.651 110.410 108.800 -0.069 0.000 2.741 145 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.222 145 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.222 145 G C 0.155 175.044 174.900 -0.019 0.000 1.364 145 G CA 0.156 45.232 45.100 -0.040 0.000 0.866 145 G HN 0.576 nan 8.290 nan 0.000 0.555 146 N N -0.381 118.316 118.700 -0.006 0.000 2.187 146 N HA 0.169 4.909 4.740 -0.000 0.000 0.212 146 N C 0.486 175.998 175.510 0.003 0.000 1.152 146 N CA 0.100 53.157 53.050 0.013 0.000 0.872 146 N CB 1.012 39.516 38.487 0.027 0.000 1.025 146 N HN 0.665 nan 8.380 nan 0.000 0.514 147 E N 2.519 122.711 120.200 -0.014 0.000 2.418 147 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 147 E C -0.271 176.291 176.600 -0.063 0.000 1.070 147 E CA -0.250 56.129 56.400 -0.035 0.000 0.931 147 E CB 0.321 30.000 29.700 -0.036 0.000 0.954 147 E HN 0.378 nan 8.360 nan 0.000 0.439 148 N N 3.687 122.308 118.700 -0.132 0.000 2.524 148 N HA -0.323 4.416 4.740 -0.000 0.000 0.329 148 N C -0.814 174.489 175.510 -0.346 0.000 1.153 148 N CA 1.747 54.598 53.050 -0.332 0.000 0.804 148 N CB -1.030 37.236 38.487 -0.368 0.000 1.031 148 N HN 0.891 nan 8.380 nan 0.000 0.574 149 H N -2.098 117.006 119.070 0.056 0.000 3.642 149 H HA -0.170 4.386 4.556 -0.000 0.000 0.185 149 H C 1.641 177.043 175.328 0.123 0.000 0.992 149 H CA 0.902 57.013 56.048 0.105 0.000 1.216 149 H CB -1.379 28.454 29.762 0.118 0.000 1.055 149 H HN 0.675 nan 8.280 nan 0.000 0.351 150 G N 1.075 109.952 108.800 0.128 0.000 2.476 150 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 150 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 150 G C 1.566 176.510 174.900 0.072 0.000 1.164 150 G CA 1.234 46.376 45.100 0.071 0.000 0.768 150 G HN 0.360 nan 8.290 nan 0.000 0.560 151 L N -0.947 120.338 121.223 0.104 0.000 2.012 151 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 151 L C 2.613 179.561 176.870 0.131 0.000 1.073 151 L CA 1.637 56.543 54.840 0.109 0.000 0.748 151 L CB -0.455 41.687 42.059 0.139 0.000 0.891 151 L HN 0.370 nan 8.230 nan 0.000 0.431 152 Y N 0.671 121.010 120.300 0.065 0.000 2.128 152 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 152 Y C 2.339 178.259 175.900 0.034 0.000 1.154 152 Y CA 1.604 59.736 58.100 0.052 0.000 1.149 152 Y CB -0.393 38.101 38.460 0.057 0.000 0.976 152 Y HN 0.009 nan 8.280 nan 0.000 0.505 153 L N -0.210 120.953 121.223 -0.100 0.000 2.012 153 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 153 L C 2.813 179.583 176.870 -0.167 0.000 1.073 153 L CA 1.321 56.043 54.840 -0.195 0.000 0.748 153 L CB -1.164 40.870 42.059 -0.042 0.000 0.891 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 A N -0.094 122.659 122.820 -0.110 0.000 1.902 154 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 154 A C 1.964 179.484 177.584 -0.107 0.000 1.181 154 A CA 2.156 54.121 52.037 -0.120 0.000 0.623 154 A CB -0.670 18.257 19.000 -0.121 0.000 0.818 154 A HN 0.436 nan 8.150 nan 0.000 0.443 155 D N -1.200 119.142 120.400 -0.098 0.000 2.117 155 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 155 D C 2.135 178.356 176.300 -0.132 0.000 0.987 155 D CA 1.290 55.239 54.000 -0.083 0.000 0.829 155 D CB -0.027 40.767 40.800 -0.010 0.000 0.961 155 D HN 0.311 nan 8.370 nan 0.000 0.460 156 Q N -0.801 118.859 119.800 -0.233 0.000 2.119 156 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 156 Q C 1.963 177.868 176.000 -0.157 0.000 0.972 156 Q CA 0.892 56.550 55.803 -0.242 0.000 0.847 156 Q CB -0.616 27.864 28.738 -0.431 0.000 0.903 156 Q HN 0.543 nan 8.270 nan 0.000 0.433 157 Y N 1.067 121.221 120.300 -0.244 0.000 2.145 157 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 157 Y C 2.192 177.942 175.900 -0.250 0.000 1.145 157 Y CA 1.382 59.346 58.100 -0.228 0.000 1.148 157 Y CB -0.160 38.156 38.460 -0.240 0.000 0.981 157 Y HN -0.141 nan 8.280 nan 0.000 0.507 158 V N 0.805 120.587 119.914 -0.221 0.000 2.427 158 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 158 V C 2.390 178.336 176.094 -0.247 0.000 1.051 158 V CA 2.189 64.272 62.300 -0.361 0.000 1.048 158 V CB -0.721 30.884 31.823 -0.364 0.000 0.666 158 V HN 0.337 nan 8.190 nan 0.000 0.456 159 K N 0.447 120.756 120.400 -0.153 0.000 2.063 159 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 159 K C 2.174 178.711 176.600 -0.104 0.000 1.048 159 K CA 1.792 58.030 56.287 -0.081 0.000 0.928 159 K CB -0.636 31.826 32.500 -0.064 0.000 0.713 159 K HN 0.500 nan 8.250 nan 0.000 0.442 160 G N 1.299 109.986 108.800 -0.187 0.000 2.418 160 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 160 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 160 G C 1.505 176.283 174.900 -0.204 0.000 1.158 160 G CA 1.010 45.991 45.100 -0.198 0.000 0.771 160 G HN 0.274 nan 8.290 nan 0.000 0.545 161 I N 1.425 121.813 120.570 -0.303 0.000 2.179 161 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 161 I C 3.346 179.458 176.117 -0.008 0.000 1.088 161 I CA 1.025 62.192 61.300 -0.221 0.000 1.357 161 I CB -0.360 37.419 38.000 -0.370 0.000 1.051 161 I HN 0.249 nan 8.210 nan 0.000 0.409 162 A N 0.940 123.811 122.820 0.085 0.000 1.892 162 A HA -0.274 4.045 4.320 -0.000 0.000 0.218 162 A C 2.326 179.960 177.584 0.084 0.000 1.188 162 A CA 2.026 54.178 52.037 0.191 0.000 0.631 162 A CB -0.558 18.566 19.000 0.207 0.000 0.822 162 A HN 0.364 nan 8.150 nan 0.000 0.447 163 K N -0.030 120.389 120.400 0.031 0.000 2.097 163 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 163 K C 2.415 179.019 176.600 0.007 0.000 1.050 163 K CA 1.445 57.742 56.287 0.017 0.000 0.938 163 K CB -0.181 32.318 32.500 -0.002 0.000 0.718 163 K HN 0.677 nan 8.250 nan 0.000 0.442 164 S N 0.927 116.619 115.700 -0.012 0.000 2.423 164 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 164 S C 1.875 176.479 174.600 0.007 0.000 1.014 164 S CA 0.648 58.839 58.200 -0.016 0.000 0.965 164 S CB -0.110 63.062 63.200 -0.046 0.000 0.785 164 S HN 0.225 nan 8.310 nan 0.000 0.495 165 R N 1.060 121.576 120.500 0.027 0.000 2.200 165 R HA 0.188 4.528 4.340 -0.000 0.000 0.208 165 R C 2.279 178.601 176.300 0.036 0.000 1.033 165 R CA 0.806 56.930 56.100 0.040 0.000 1.000 165 R CB -0.085 30.254 30.300 0.064 0.000 0.906 165 R HN 0.485 nan 8.270 nan 0.000 0.462 166 K N -0.082 120.340 120.400 0.036 0.000 1.984 166 K HA -0.011 4.309 4.320 -0.000 0.000 0.209 166 K C 1.173 177.788 176.600 0.025 0.000 1.046 166 K CA 1.056 57.364 56.287 0.034 0.000 0.934 166 K CB -0.010 32.514 32.500 0.039 0.000 0.717 166 K HN -0.069 nan 8.250 nan 0.000 0.438 1002 Q N 0.373 119.993 119.800 -0.300 0.000 2.181 1002 Q HA -0.231 4.109 4.340 -0.000 0.000 0.313 1002 Q C 0.589 176.509 176.000 -0.133 0.000 1.105 1002 Q CA 0.945 56.646 55.803 -0.170 0.000 0.984 1002 Q CB -1.912 26.790 28.738 -0.060 0.000 1.314 1002 Q HN 0.283 nan 8.270 nan 0.000 0.525 1003 S N -0.517 114.863 115.700 -0.533 0.000 2.855 1003 S HA -0.285 4.185 4.470 -0.000 0.000 0.444 1003 S C 0.814 175.050 174.600 -0.606 0.000 0.933 1003 S CA 1.278 59.239 58.200 -0.397 0.000 1.142 1003 S CB -1.124 61.966 63.200 -0.183 0.000 0.789 1003 S HN 0.786 nan 8.310 nan 0.000 0.487 1004 H N 1.464 120.561 119.070 0.046 0.000 2.315 1004 H HA -0.241 4.315 4.556 -0.000 0.000 0.336 1004 H C 0.696 176.054 175.328 0.051 0.000 0.907 1004 H CA 1.349 57.395 56.048 -0.003 0.000 1.144 1004 H CB -1.791 27.976 29.762 0.008 0.000 1.498 1004 H HN 0.895 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.088 119.070 0.029 0.000 2.539 1005 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.045 0.000 1.023 1005 H CB 0.000 29.776 29.762 0.024 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496