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 1axz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.021 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 E N 4.408 124.619 120.200 0.018 0.000 2.129 2 E HA 0.484 4.810 4.350 -0.041 0.000 0.283 2 E C -0.395 176.229 176.600 0.039 0.000 1.080 2 E CA -0.082 56.346 56.400 0.046 0.000 0.867 2 E CB 1.293 31.030 29.700 0.062 0.000 1.056 2 E HN 0.728 nan 8.360 nan 0.000 0.404 3 T N 3.530 118.115 114.554 0.051 0.000 2.856 3 T HA 0.589 4.915 4.350 -0.041 0.000 0.283 3 T C -0.397 174.347 174.700 0.073 0.000 1.008 3 T CA -0.544 61.579 62.100 0.039 0.000 0.997 3 T CB 1.101 69.976 68.868 0.012 0.000 0.992 3 T HN 0.360 nan 8.240 nan 0.000 0.454 4 I N 2.332 122.947 120.570 0.076 0.000 2.722 4 I HA 0.681 4.826 4.170 -0.041 0.000 0.295 4 I C -1.129 175.023 176.117 0.059 0.000 1.161 4 I CA -0.269 61.110 61.300 0.132 0.000 1.032 4 I CB 1.677 39.826 38.000 0.249 0.000 1.244 4 I HN 0.844 nan 8.210 nan 0.000 0.421 5 S N 5.779 121.503 115.700 0.040 0.000 2.565 5 S HA 0.807 5.252 4.470 -0.041 0.000 0.269 5 S C -1.157 173.390 174.600 -0.089 0.000 1.153 5 S CA -0.691 57.438 58.200 -0.118 0.000 0.835 5 S CB 1.886 64.989 63.200 -0.161 0.000 1.122 5 S HN 0.807 nan 8.310 nan 0.000 0.462 6 F N -1.627 118.142 119.950 -0.302 0.000 2.654 6 F HA 0.893 5.398 4.527 -0.036 0.000 0.308 6 F C -0.842 174.659 175.800 -0.498 0.000 1.108 6 F CA -0.776 56.931 58.000 -0.489 0.000 0.957 6 F CB 1.477 40.008 39.000 -0.781 0.000 1.309 6 F HN 0.776 nan 8.300 nan 0.000 0.446 7 S N 1.904 117.402 115.700 -0.337 0.000 2.720 7 S HA 0.696 5.141 4.470 -0.041 0.000 0.278 7 S C -2.069 172.302 174.600 -0.382 0.000 1.172 7 S CA -0.377 57.662 58.200 -0.268 0.000 1.019 7 S CB 0.283 63.378 63.200 -0.174 0.000 1.049 7 S HN 0.544 nan 8.310 nan 0.000 0.483 8 F N 3.253 123.228 119.950 0.041 0.000 2.325 8 F HA 0.385 4.881 4.527 -0.051 0.000 0.369 8 F C 1.481 177.175 175.800 -0.177 0.000 1.095 8 F CA -0.587 57.336 58.000 -0.128 0.000 1.082 8 F CB 1.663 40.470 39.000 -0.322 0.000 1.289 8 F HN 0.528 nan 8.300 nan 0.000 0.462 9 S N 1.406 117.119 115.700 0.022 0.000 2.453 9 S HA -0.055 4.391 4.470 -0.041 0.000 0.231 9 S C 0.415 175.014 174.600 -0.002 0.000 1.005 9 S CA 0.663 58.876 58.200 0.022 0.000 0.949 9 S CB -0.378 62.835 63.200 0.022 0.000 0.774 9 S HN 0.791 nan 8.310 nan 0.000 0.510 10 E N -0.965 119.185 120.200 -0.082 0.000 2.416 10 E HA 0.421 4.747 4.350 -0.041 0.000 0.280 10 E C -1.745 174.710 176.600 -0.242 0.000 1.055 10 E CA -0.928 55.418 56.400 -0.090 0.000 0.825 10 E CB 0.486 30.223 29.700 0.063 0.000 1.312 10 E HN 0.033 nan 8.360 nan 0.000 0.452 11 F N 0.681 120.720 119.950 0.148 0.000 2.421 11 F HA 0.392 4.891 4.527 -0.046 0.000 0.337 11 F C 0.217 176.055 175.800 0.064 0.000 1.105 11 F CA -0.741 57.300 58.000 0.069 0.000 1.049 11 F CB 1.841 40.835 39.000 -0.010 0.000 1.139 11 F HN 0.517 nan 8.300 nan 0.000 0.479 12 E N 4.780 125.110 120.200 0.218 0.000 2.134 12 E HA 0.427 4.753 4.350 -0.041 0.000 0.278 12 E C -2.789 173.879 176.600 0.112 0.000 0.959 12 E CA -2.549 53.939 56.400 0.146 0.000 0.783 12 E CB 1.212 30.991 29.700 0.130 0.000 1.095 12 E HN 0.140 nan 8.360 nan 0.000 0.399 13 P HA 0.158 nan 4.420 nan 0.000 0.268 13 P C 0.395 177.719 177.300 0.041 0.000 1.204 13 P CA 0.929 64.059 63.100 0.050 0.000 0.768 13 P CB 0.950 32.675 31.700 0.042 0.000 0.842 14 G N 1.906 110.720 108.800 0.023 0.000 2.199 14 G HA2 -0.241 3.695 3.960 -0.041 0.000 0.254 14 G HA3 -0.241 3.695 3.960 -0.041 0.000 0.254 14 G C 0.311 175.225 174.900 0.025 0.000 0.982 14 G CA -0.055 45.056 45.100 0.018 0.000 0.632 14 G HN 0.809 nan 8.290 nan 0.000 0.529 15 N N 1.031 119.757 118.700 0.042 0.000 2.458 15 N HA 0.246 4.961 4.740 -0.041 0.000 0.258 15 N C 0.371 175.900 175.510 0.031 0.000 1.219 15 N CA 0.916 54.001 53.050 0.059 0.000 0.902 15 N CB 0.921 39.473 38.487 0.108 0.000 1.076 15 N HN 0.366 nan 8.380 nan 0.000 0.455 16 D N 0.684 121.101 120.400 0.029 0.000 2.358 16 D HA 0.029 4.645 4.640 -0.041 0.000 0.224 16 D C -0.055 176.233 176.300 -0.020 0.000 1.123 16 D CA -0.180 53.817 54.000 -0.005 0.000 0.833 16 D CB -0.345 40.447 40.800 -0.013 0.000 0.946 16 D HN 0.403 nan 8.370 nan 0.000 0.505 17 N N -0.034 118.683 118.700 0.028 0.000 2.280 17 N HA 0.164 4.879 4.740 -0.041 0.000 0.192 17 N C -0.211 175.281 175.510 -0.031 0.000 1.109 17 N CA 0.139 53.203 53.050 0.023 0.000 0.855 17 N CB 1.147 39.792 38.487 0.263 0.000 0.974 17 N HN 0.301 nan 8.380 nan 0.000 0.482 18 L N 0.278 121.473 121.223 -0.046 0.000 2.386 18 L HA 0.379 4.694 4.340 -0.041 0.000 0.271 18 L C -0.415 176.411 176.870 -0.073 0.000 0.993 18 L CA -0.533 54.268 54.840 -0.065 0.000 0.819 18 L CB 2.368 44.363 42.059 -0.107 0.000 1.294 18 L HN -0.259 nan 8.230 nan 0.000 0.414 19 T N 3.879 118.392 114.554 -0.068 0.000 2.753 19 T HA 0.478 4.803 4.350 -0.041 0.000 0.297 19 T C -0.272 174.389 174.700 -0.066 0.000 0.981 19 T CA -0.439 61.620 62.100 -0.068 0.000 0.956 19 T CB 0.586 69.413 68.868 -0.067 0.000 0.936 19 T HN 0.069 nan 8.240 nan 0.000 0.463 20 L N 4.172 125.351 121.223 -0.074 0.000 2.292 20 L HA 0.443 4.759 4.340 -0.041 0.000 0.284 20 L C 0.466 177.292 176.870 -0.073 0.000 1.065 20 L CA 0.145 54.934 54.840 -0.085 0.000 0.806 20 L CB 0.948 42.952 42.059 -0.092 0.000 1.175 20 L HN 0.587 nan 8.230 nan 0.000 0.431 21 Q N 1.155 120.909 119.800 -0.077 0.000 2.413 21 Q HA 0.681 4.996 4.340 -0.041 0.000 0.276 21 Q C 0.500 176.450 176.000 -0.083 0.000 1.099 21 Q CA -0.364 55.396 55.803 -0.072 0.000 0.814 21 Q CB 2.319 31.020 28.738 -0.061 0.000 1.379 21 Q HN 0.800 nan 8.270 nan 0.000 0.436 22 G N 1.271 110.022 108.800 -0.081 0.000 2.583 22 G HA2 -0.407 3.529 3.960 -0.041 0.000 0.292 22 G HA3 -0.407 3.529 3.960 -0.041 0.000 0.292 22 G C 0.626 175.476 174.900 -0.084 0.000 1.203 22 G CA 0.367 45.414 45.100 -0.088 0.000 0.987 22 G HN 0.862 nan 8.290 nan 0.000 0.554 23 A N 0.520 123.287 122.820 -0.087 0.000 2.167 23 A HA 0.650 4.945 4.320 -0.041 0.000 0.214 23 A C 1.859 179.396 177.584 -0.078 0.000 1.151 23 A CA 1.673 53.664 52.037 -0.076 0.000 0.735 23 A CB -0.778 18.180 19.000 -0.070 0.000 0.802 23 A HN 2.476 nan 8.150 nan 0.000 0.467 24 A N -0.060 122.703 122.820 -0.094 0.000 2.565 24 A HA 0.434 4.730 4.320 -0.041 0.000 0.237 24 A C -0.153 177.367 177.584 -0.107 0.000 1.053 24 A CA 0.602 52.571 52.037 -0.115 0.000 0.755 24 A CB -0.216 18.700 19.000 -0.139 0.000 0.980 24 A HN 1.166 nan 8.150 nan 0.000 0.506 25 L N 2.620 123.773 121.223 -0.116 0.000 2.506 25 L HA 0.699 5.015 4.340 -0.041 0.000 0.257 25 L C -1.332 175.470 176.870 -0.113 0.000 0.964 25 L CA -0.811 53.971 54.840 -0.096 0.000 0.836 25 L CB 1.640 43.662 42.059 -0.063 0.000 1.384 25 L HN 0.633 nan 8.230 nan 0.000 0.410 26 I N 3.097 123.615 120.570 -0.087 0.000 2.321 26 I HA 0.315 4.460 4.170 -0.041 0.000 0.291 26 I C 0.535 176.648 176.117 -0.008 0.000 0.998 26 I CA -0.415 60.848 61.300 -0.062 0.000 1.227 26 I CB 1.967 39.949 38.000 -0.031 0.000 1.368 26 I HN 0.712 nan 8.210 nan 0.000 0.466 27 T N 2.109 116.670 114.554 0.013 0.000 2.816 27 T HA 0.143 4.468 4.350 -0.041 0.000 0.282 27 T C 0.899 175.632 174.700 0.056 0.000 0.993 27 T CA -0.591 61.529 62.100 0.033 0.000 0.994 27 T CB 1.224 70.117 68.868 0.041 0.000 1.025 27 T HN 0.492 nan 8.240 nan 0.000 0.529 28 Q N 0.579 120.410 119.800 0.051 0.000 2.291 28 Q HA -0.060 4.255 4.340 -0.041 0.000 0.205 28 Q C 2.444 178.487 176.000 0.072 0.000 0.970 28 Q CA 1.600 57.436 55.803 0.055 0.000 0.876 28 Q CB -0.451 28.314 28.738 0.044 0.000 0.935 28 Q HN 0.938 nan 8.270 nan 0.000 0.455 29 S N -1.143 114.606 115.700 0.082 0.000 2.603 29 S HA 0.201 4.646 4.470 -0.041 0.000 0.220 29 S C 1.334 176.016 174.600 0.136 0.000 0.967 29 S CA 0.512 58.773 58.200 0.101 0.000 0.920 29 S CB 0.197 63.460 63.200 0.104 0.000 0.773 29 S HN 0.451 nan 8.310 nan 0.000 0.529 30 G N 0.156 109.043 108.800 0.146 0.000 2.132 30 G HA2 -0.209 3.726 3.960 -0.041 0.000 0.234 30 G HA3 -0.209 3.726 3.960 -0.041 0.000 0.234 30 G C -0.095 174.981 174.900 0.292 0.000 0.989 30 G CA -0.022 45.201 45.100 0.206 0.000 0.676 30 G HN 0.645 nan 8.290 nan 0.000 0.522 31 V N 0.904 120.941 119.914 0.205 0.000 2.472 31 V HA 0.653 4.749 4.120 -0.041 0.000 0.290 31 V C 0.467 176.550 176.094 -0.018 0.000 1.037 31 V CA -0.849 61.536 62.300 0.142 0.000 0.908 31 V CB 1.744 33.614 31.823 0.079 0.000 0.985 31 V HN 0.439 nan 8.190 nan 0.000 0.454 32 L N 5.434 126.541 121.223 -0.192 0.000 2.268 32 L HA 0.395 4.711 4.340 -0.041 0.000 0.289 32 L C 0.140 176.838 176.870 -0.286 0.000 1.064 32 L CA 0.424 55.005 54.840 -0.433 0.000 0.824 32 L CB 0.665 42.128 42.059 -0.993 0.000 1.202 32 L HN 0.689 nan 8.230 nan 0.000 0.433 33 Q N 5.333 125.020 119.800 -0.188 0.000 2.421 33 Q HA 0.220 4.536 4.340 -0.041 0.000 0.242 33 Q C 0.870 176.801 176.000 -0.114 0.000 1.024 33 Q CA -0.233 55.499 55.803 -0.118 0.000 0.891 33 Q CB 1.416 30.115 28.738 -0.065 0.000 1.222 33 Q HN 0.806 nan 8.270 nan 0.000 0.483 34 L N 1.047 122.208 121.223 -0.103 0.000 2.046 34 L HA -0.096 4.219 4.340 -0.041 0.000 0.208 34 L C 1.198 178.036 176.870 -0.053 0.000 1.077 34 L CA 1.126 55.903 54.840 -0.105 0.000 0.747 34 L CB -0.192 41.796 42.059 -0.117 0.000 0.896 34 L HN 0.595 nan 8.230 nan 0.000 0.432 35 T N -2.928 111.644 114.554 0.031 0.000 2.918 35 T HA 0.276 4.601 4.350 -0.041 0.000 0.286 35 T C -0.303 174.418 174.700 0.035 0.000 1.026 35 T CA -0.934 61.199 62.100 0.055 0.000 1.031 35 T CB 2.303 71.286 68.868 0.192 0.000 1.046 35 T HN -0.054 nan 8.240 nan 0.000 0.479 36 K N 1.474 121.883 120.400 0.014 0.000 2.489 36 K HA 0.169 4.464 4.320 -0.041 0.000 0.278 36 K C -0.648 175.971 176.600 0.030 0.000 1.000 36 K CA -0.282 56.008 56.287 0.005 0.000 1.012 36 K CB 0.166 32.654 32.500 -0.019 0.000 0.903 36 K HN 0.469 nan 8.250 nan 0.000 0.485 37 I N 4.103 124.687 120.570 0.023 0.000 2.389 37 I HA 0.160 4.305 4.170 -0.041 0.000 0.288 37 I C 0.158 176.296 176.117 0.033 0.000 0.999 37 I CA -0.732 60.590 61.300 0.036 0.000 1.129 37 I CB 1.166 39.182 38.000 0.027 0.000 1.288 37 I HN 0.745 nan 8.210 nan 0.000 0.444 38 N N 4.065 122.795 118.700 0.050 0.000 2.288 38 N HA 0.023 4.739 4.740 -0.041 0.000 0.237 38 N C 1.217 176.749 175.510 0.037 0.000 1.311 38 N CA -0.310 52.768 53.050 0.045 0.000 0.909 38 N CB 0.567 39.096 38.487 0.069 0.000 1.167 38 N HN 0.571 nan 8.380 nan 0.000 0.476 39 Q N 0.385 120.205 119.800 0.032 0.000 2.291 39 Q HA -0.165 4.150 4.340 -0.041 0.000 0.205 39 Q C 0.530 176.549 176.000 0.031 0.000 0.970 39 Q CA 1.201 57.020 55.803 0.028 0.000 0.876 39 Q CB -0.371 28.381 28.738 0.023 0.000 0.935 39 Q HN 0.592 nan 8.270 nan 0.000 0.455 40 N N 0.513 119.237 118.700 0.040 0.000 2.461 40 N HA 0.042 4.758 4.740 -0.041 0.000 0.188 40 N C 1.063 176.595 175.510 0.037 0.000 1.134 40 N CA 0.944 54.018 53.050 0.041 0.000 0.878 40 N CB 0.260 38.779 38.487 0.053 0.000 0.972 40 N HN 0.469 nan 8.380 nan 0.000 0.456 41 G N -0.709 108.113 108.800 0.037 0.000 2.179 41 G HA2 -0.251 3.685 3.960 -0.041 0.000 0.260 41 G HA3 -0.251 3.685 3.960 -0.041 0.000 0.260 41 G C -0.120 174.799 174.900 0.030 0.000 0.977 41 G CA 0.391 45.509 45.100 0.030 0.000 0.641 41 G HN 0.260 nan 8.290 nan 0.000 0.533 42 M N 1.472 121.103 119.600 0.052 0.000 2.367 42 M HA 0.380 4.835 4.480 -0.041 0.000 0.339 42 M C -2.213 174.155 176.300 0.114 0.000 1.177 42 M CA -2.543 52.799 55.300 0.070 0.000 1.068 42 M CB 0.864 33.544 32.600 0.133 0.000 1.602 42 M HN -0.015 nan 8.290 nan 0.000 0.457 43 P HA 0.239 nan 4.420 nan 0.000 0.276 43 P C -1.065 176.371 177.300 0.227 0.000 1.230 43 P CA -0.265 62.926 63.100 0.151 0.000 0.776 43 P CB 0.517 32.294 31.700 0.129 0.000 0.888 44 A N 5.175 128.094 122.820 0.164 0.000 2.327 44 A HA 0.532 4.828 4.320 -0.041 0.000 0.283 44 A C 0.286 177.983 177.584 0.189 0.000 1.127 44 A CA -0.810 51.324 52.037 0.161 0.000 0.810 44 A CB 0.227 19.245 19.000 0.031 0.000 1.066 44 A HN 0.648 nan 8.150 nan 0.000 0.492 45 W N 0.815 122.141 121.300 0.044 0.000 2.089 45 W HA 0.463 5.099 4.660 -0.040 0.000 0.362 45 W C -0.335 176.222 176.519 0.063 0.000 1.362 45 W CA -0.140 57.229 57.345 0.040 0.000 1.460 45 W CB -0.322 29.126 29.460 -0.020 0.000 1.204 45 W HN 0.798 nan 8.180 nan 0.000 0.657 46 D N 0.299 120.781 120.400 0.137 0.000 2.723 46 D HA -0.216 4.399 4.640 -0.041 0.000 0.236 46 D C -0.937 175.295 176.300 -0.113 0.000 1.138 46 D CA 1.384 55.372 54.000 -0.021 0.000 0.676 46 D CB -1.127 39.355 40.800 -0.530 0.000 1.069 46 D HN 0.500 nan 8.370 nan 0.000 0.430 47 S N -0.541 115.141 115.700 -0.030 0.000 2.500 47 S HA 0.787 5.233 4.470 -0.041 0.000 0.301 47 S C -0.624 173.934 174.600 -0.069 0.000 1.092 47 S CA -0.154 58.008 58.200 -0.063 0.000 1.030 47 S CB 1.659 64.843 63.200 -0.025 0.000 1.031 47 S HN 0.147 nan 8.310 nan 0.000 0.483 48 T N 2.912 117.399 114.554 -0.111 0.000 2.921 48 T HA 0.749 5.074 4.350 -0.041 0.000 0.297 48 T C -0.298 174.327 174.700 -0.125 0.000 1.013 48 T CA -0.697 61.321 62.100 -0.137 0.000 0.990 48 T CB 1.568 70.328 68.868 -0.179 0.000 1.023 48 T HN 0.855 nan 8.240 nan 0.000 0.447 49 G N 2.110 110.830 108.800 -0.132 0.000 2.706 49 G HA2 0.752 4.687 3.960 -0.041 0.000 0.297 49 G HA3 0.752 4.687 3.960 -0.041 0.000 0.297 49 G C -1.520 173.299 174.900 -0.136 0.000 1.403 49 G CA -0.953 44.073 45.100 -0.123 0.000 0.954 49 G HN 0.646 nan 8.290 nan 0.000 0.500 50 R N -0.078 120.353 120.500 -0.115 0.000 2.836 50 R HA 0.820 5.136 4.340 -0.041 0.000 0.269 50 R C -1.306 174.937 176.300 -0.096 0.000 1.010 50 R CA -0.937 55.111 56.100 -0.087 0.000 0.930 50 R CB 2.469 32.758 30.300 -0.018 0.000 1.218 50 R HN 0.439 nan 8.270 nan 0.000 0.473 51 T N 1.910 116.403 114.554 -0.103 0.000 3.011 51 T HA 0.445 4.770 4.350 -0.041 0.000 0.303 51 T C -1.306 173.377 174.700 -0.029 0.000 0.997 51 T CA -0.651 61.387 62.100 -0.104 0.000 1.007 51 T CB 1.038 69.788 68.868 -0.197 0.000 1.017 51 T HN 0.092 nan 8.240 nan 0.000 0.443 52 L N 2.962 124.194 121.223 0.015 0.000 2.346 52 L HA 0.535 4.851 4.340 -0.041 0.000 0.274 52 L C -0.342 176.585 176.870 0.095 0.000 1.007 52 L CA -1.036 53.831 54.840 0.044 0.000 0.818 52 L CB 0.772 42.814 42.059 -0.028 0.000 1.284 52 L HN 0.608 nan 8.230 nan 0.000 0.424 53 Y N 1.647 121.931 120.300 -0.026 0.000 2.497 53 Y HA 0.252 4.794 4.550 -0.013 0.000 0.334 53 Y C 1.194 177.023 175.900 -0.118 0.000 1.199 53 Y CA 0.003 57.983 58.100 -0.200 0.000 1.425 53 Y CB 1.237 39.458 38.460 -0.398 0.000 1.291 53 Y HN 0.761 nan 8.280 nan 0.000 0.562 54 A N 5.543 127.956 122.820 -0.678 0.000 2.216 54 A HA 0.006 4.302 4.320 -0.041 0.000 0.214 54 A C 0.640 177.934 177.584 -0.485 0.000 1.160 54 A CA 0.755 52.493 52.037 -0.498 0.000 0.725 54 A CB -0.438 18.332 19.000 -0.384 0.000 0.784 54 A HN 0.646 nan 8.150 nan 0.000 0.472 55 K N 0.685 120.673 120.400 -0.687 0.000 2.270 55 K HA 0.403 4.699 4.320 -0.041 0.000 0.255 55 K C -2.960 173.665 176.600 0.042 0.000 0.936 55 K CA -2.216 53.926 56.287 -0.241 0.000 0.809 55 K CB 2.044 34.469 32.500 -0.126 0.000 1.131 55 K HN 0.042 nan 8.250 nan 0.000 0.427 56 P HA 0.102 nan 4.420 nan 0.000 0.274 56 P C -0.613 176.945 177.300 0.430 0.000 1.231 56 P CA -0.417 62.827 63.100 0.239 0.000 0.790 56 P CB 0.895 32.717 31.700 0.204 0.000 0.951 57 V N 2.539 122.670 119.914 0.361 0.000 2.459 57 V HA 0.180 4.275 4.120 -0.041 0.000 0.295 57 V C 0.464 176.594 176.094 0.060 0.000 1.029 57 V CA -0.613 61.846 62.300 0.266 0.000 0.874 57 V CB 0.776 32.714 31.823 0.191 0.000 0.985 57 V HN 0.613 nan 8.190 nan 0.000 0.438 58 H N 3.837 122.642 119.070 -0.440 0.000 3.004 58 H HA 0.224 4.757 4.556 -0.039 0.000 0.267 58 H C 0.672 175.779 175.328 -0.369 0.000 1.165 58 H CA -0.479 54.968 56.048 -1.001 0.000 1.450 58 H CB 0.950 29.959 29.762 -1.253 0.000 1.488 58 H HN 0.643 nan 8.280 nan 0.000 0.478 59 I N 6.451 126.988 120.570 -0.055 0.000 2.703 59 I HA 0.010 4.155 4.170 -0.041 0.000 0.259 59 I C -0.193 176.050 176.117 0.209 0.000 1.151 59 I CA 0.413 61.782 61.300 0.115 0.000 1.470 59 I CB 0.223 38.342 38.000 0.198 0.000 1.112 59 I HN 0.571 nan 8.210 nan 0.000 0.437 60 W N -0.600 120.615 121.300 -0.142 0.000 3.059 60 W HA 0.459 5.096 4.660 -0.039 0.000 0.329 60 W C -2.026 174.413 176.519 -0.133 0.000 1.246 60 W CA -1.265 56.001 57.345 -0.131 0.000 1.190 60 W CB 0.415 29.870 29.460 -0.008 0.000 1.423 60 W HN -0.091 nan 8.180 nan 0.000 0.571 61 D N 1.539 121.907 120.400 -0.053 0.000 2.629 61 D HA 0.370 4.985 4.640 -0.041 0.000 0.250 61 D C 0.850 177.102 176.300 -0.079 0.000 1.126 61 D CA -0.483 53.415 54.000 -0.171 0.000 0.852 61 D CB 1.869 42.613 40.800 -0.094 0.000 1.335 61 D HN 0.289 nan 8.370 nan 0.000 0.518 62 M N 1.446 120.870 119.600 -0.294 0.000 2.132 62 M HA -0.116 4.339 4.480 -0.041 0.000 0.263 62 M C 1.521 177.857 176.300 0.059 0.000 1.065 62 M CA 1.318 56.574 55.300 -0.072 0.000 1.122 62 M CB -0.219 32.294 32.600 -0.145 0.000 1.365 62 M HN 0.497 nan 8.290 nan 0.000 0.411 63 T N 0.118 114.686 114.554 0.023 0.000 2.684 63 T HA -0.140 4.186 4.350 -0.041 0.000 0.267 63 T C 1.791 176.527 174.700 0.060 0.000 1.036 63 T CA 2.178 64.304 62.100 0.043 0.000 1.148 63 T CB -0.541 68.349 68.868 0.036 0.000 0.863 63 T HN 0.579 nan 8.240 nan 0.000 0.436 64 T N -1.861 112.731 114.554 0.063 0.000 3.037 64 T HA 0.426 4.751 4.350 -0.041 0.000 0.251 64 T C 1.854 176.611 174.700 0.095 0.000 1.079 64 T CA 0.797 62.936 62.100 0.065 0.000 1.067 64 T CB 0.040 68.935 68.868 0.045 0.000 0.948 64 T HN 0.556 nan 8.240 nan 0.000 0.496 65 G N 2.140 111.032 108.800 0.153 0.000 2.162 65 G HA2 -0.279 3.656 3.960 -0.041 0.000 0.260 65 G HA3 -0.279 3.656 3.960 -0.041 0.000 0.260 65 G C 0.290 175.304 174.900 0.189 0.000 0.976 65 G CA 0.494 45.722 45.100 0.214 0.000 0.655 65 G HN 1.169 nan 8.290 nan 0.000 0.533 66 T N -2.108 112.532 114.554 0.143 0.000 2.918 66 T HA 0.590 4.915 4.350 -0.041 0.000 0.302 66 T C 0.182 174.974 174.700 0.154 0.000 1.045 66 T CA -0.015 62.146 62.100 0.101 0.000 1.114 66 T CB 2.598 71.488 68.868 0.037 0.000 0.965 66 T HN 1.493 nan 8.240 nan 0.000 0.540 67 V N 1.351 121.341 119.914 0.128 0.000 2.735 67 V HA 0.770 4.865 4.120 -0.041 0.000 0.310 67 V C -0.067 176.118 176.094 0.151 0.000 1.061 67 V CA -0.850 61.557 62.300 0.179 0.000 0.913 67 V CB 1.350 33.275 31.823 0.170 0.000 1.005 67 V HN 1.432 nan 8.190 nan 0.000 0.428 68 A N 4.565 127.499 122.820 0.191 0.000 2.340 68 A HA 0.771 5.066 4.320 -0.041 0.000 0.268 68 A C 0.311 178.079 177.584 0.308 0.000 1.100 68 A CA -0.147 52.004 52.037 0.190 0.000 0.803 68 A CB 0.635 19.737 19.000 0.169 0.000 1.043 68 A HN 1.008 nan 8.150 nan 0.000 0.488 69 S N 0.105 115.918 115.700 0.188 0.000 2.565 69 S HA 0.805 5.251 4.470 -0.041 0.000 0.290 69 S C -0.684 174.022 174.600 0.177 0.000 1.150 69 S CA -0.238 58.031 58.200 0.115 0.000 1.058 69 S CB 0.671 63.850 63.200 -0.035 0.000 1.032 69 S HN 0.815 nan 8.310 nan 0.000 0.510 70 F N -0.333 119.649 119.950 0.054 0.000 2.686 70 F HA 0.824 5.329 4.527 -0.037 0.000 0.311 70 F C -0.915 174.791 175.800 -0.157 0.000 1.128 70 F CA -0.998 56.921 58.000 -0.136 0.000 0.946 70 F CB 1.377 40.307 39.000 -0.116 0.000 1.336 70 F HN 0.531 nan 8.300 nan 0.000 0.457 71 E N 0.534 120.688 120.200 -0.076 0.000 2.321 71 E HA 0.502 4.828 4.350 -0.041 0.000 0.278 71 E C -1.992 174.539 176.600 -0.114 0.000 0.902 71 E CA -0.623 55.717 56.400 -0.100 0.000 0.758 71 E CB 2.494 32.092 29.700 -0.171 0.000 1.213 71 E HN 0.932 nan 8.360 nan 0.000 0.426 72 T N 2.954 117.526 114.554 0.031 0.000 2.912 72 T HA 0.613 4.939 4.350 -0.041 0.000 0.299 72 T C -1.384 173.387 174.700 0.119 0.000 1.052 72 T CA -0.566 61.610 62.100 0.126 0.000 0.996 72 T CB 0.924 69.932 68.868 0.234 0.000 1.070 72 T HN 0.443 nan 8.240 nan 0.000 0.465 73 R N 2.738 123.372 120.500 0.224 0.000 2.628 73 R HA 0.731 5.047 4.340 -0.041 0.000 0.288 73 R C -1.378 175.182 176.300 0.434 0.000 0.980 73 R CA -0.763 55.430 56.100 0.155 0.000 0.891 73 R CB 1.736 32.067 30.300 0.051 0.000 1.188 73 R HN 0.650 nan 8.270 nan 0.000 0.450 74 F N -1.855 118.225 119.950 0.216 0.000 2.668 74 F HA 0.659 5.162 4.527 -0.040 0.000 0.309 74 F C -1.150 174.768 175.800 0.196 0.000 1.117 74 F CA -0.976 57.188 58.000 0.274 0.000 0.951 74 F CB 1.829 40.982 39.000 0.255 0.000 1.323 74 F HN 0.192 nan 8.300 nan 0.000 0.451 75 S N 1.760 117.732 115.700 0.453 0.000 2.500 75 S HA 0.839 5.284 4.470 -0.041 0.000 0.301 75 S C -1.255 173.652 174.600 0.513 0.000 1.092 75 S CA -0.627 57.752 58.200 0.299 0.000 1.030 75 S CB 1.441 64.789 63.200 0.247 0.000 1.031 75 S HN 0.771 nan 8.310 nan 0.000 0.483 76 F N -0.259 119.849 119.950 0.264 0.000 2.685 76 F HA 0.901 5.403 4.527 -0.041 0.000 0.315 76 F C -0.686 175.282 175.800 0.280 0.000 1.126 76 F CA -1.018 57.121 58.000 0.233 0.000 0.950 76 F CB 1.163 40.244 39.000 0.135 0.000 1.360 76 F HN 0.500 nan 8.300 nan 0.000 0.469 77 S N 1.211 117.185 115.700 0.456 0.000 2.548 77 S HA 0.809 5.254 4.470 -0.041 0.000 0.276 77 S C -1.478 173.347 174.600 0.375 0.000 1.129 77 S CA -0.655 57.756 58.200 0.352 0.000 0.931 77 S CB 1.493 64.933 63.200 0.400 0.000 1.068 77 S HN 0.808 nan 8.310 nan 0.000 0.480 78 I N 1.801 122.574 120.570 0.339 0.000 2.436 78 I HA 0.465 4.610 4.170 -0.041 0.000 0.289 78 I C -0.305 175.891 176.117 0.132 0.000 1.010 78 I CA -0.355 61.074 61.300 0.214 0.000 1.098 78 I CB 1.973 40.149 38.000 0.294 0.000 1.266 78 I HN 0.767 nan 8.210 nan 0.000 0.434 79 E N 6.023 126.251 120.200 0.047 0.000 2.165 79 E HA 0.353 4.678 4.350 -0.041 0.000 0.266 79 E C -1.228 175.363 176.600 -0.014 0.000 0.889 79 E CA -0.614 55.800 56.400 0.023 0.000 0.756 79 E CB 1.344 31.053 29.700 0.014 0.000 1.131 79 E HN 0.496 nan 8.360 nan 0.000 0.411 80 Q N 5.267 125.062 119.800 -0.009 0.000 2.462 80 Q HA 0.223 4.538 4.340 -0.041 0.000 0.247 80 Q C -1.770 174.180 176.000 -0.084 0.000 1.044 80 Q CA -1.685 54.112 55.803 -0.010 0.000 0.803 80 Q CB 1.648 30.411 28.738 0.040 0.000 1.190 80 Q HN 0.481 nan 8.270 nan 0.000 0.507 81 P HA -0.108 nan 4.420 nan 0.000 0.227 81 P C -0.551 176.504 177.300 -0.407 0.000 1.161 81 P CA 0.822 63.679 63.100 -0.405 0.000 0.788 81 P CB 0.362 31.687 31.700 -0.625 0.000 0.822 82 Y N -0.985 119.323 120.300 0.013 0.000 2.361 82 Y HA 0.334 4.859 4.550 -0.041 0.000 0.332 82 Y C 2.005 177.907 175.900 0.003 0.000 1.101 82 Y CA -0.615 57.488 58.100 0.005 0.000 1.137 82 Y CB 0.542 39.002 38.460 -0.001 0.000 1.207 82 Y HN -0.373 nan 8.280 nan 0.000 0.463 83 T N 1.486 116.126 114.554 0.143 0.000 2.942 83 T HA -0.003 4.322 4.350 -0.041 0.000 0.265 83 T C 0.294 175.039 174.700 0.076 0.000 1.062 83 T CA 0.803 62.951 62.100 0.080 0.000 1.139 83 T CB -0.147 68.750 68.868 0.047 0.000 0.883 83 T HN 0.658 nan 8.240 nan 0.000 0.468 84 R N 1.135 121.684 120.500 0.082 0.000 2.643 84 R HA 0.487 4.803 4.340 -0.041 0.000 0.269 84 R C -3.346 172.942 176.300 -0.021 0.000 1.037 84 R CA -1.796 54.321 56.100 0.029 0.000 0.894 84 R CB 0.877 31.179 30.300 0.003 0.000 1.238 84 R HN -0.083 nan 8.270 nan 0.000 0.459 85 P HA 0.139 nan 4.420 nan 0.000 0.277 85 P C -0.153 177.161 177.300 0.024 0.000 1.276 85 P CA -0.610 62.461 63.100 -0.048 0.000 0.788 85 P CB 0.717 32.348 31.700 -0.115 0.000 1.114 86 L N 1.227 122.494 121.223 0.073 0.000 2.490 86 L HA 0.147 4.463 4.340 -0.041 0.000 0.274 86 L C -1.477 175.498 176.870 0.176 0.000 1.201 86 L CA -1.575 53.348 54.840 0.139 0.000 0.869 86 L CB -0.409 41.767 42.059 0.195 0.000 1.123 86 L HN 0.337 nan 8.230 nan 0.000 0.484 87 P HA 0.315 nan 4.420 nan 0.000 0.272 87 P C -1.024 176.413 177.300 0.228 0.000 1.230 87 P CA -0.280 62.931 63.100 0.186 0.000 0.788 87 P CB 1.448 33.248 31.700 0.167 0.000 0.949 88 A N 0.712 123.640 122.820 0.180 0.000 2.601 88 A HA 0.424 4.719 4.320 -0.041 0.000 0.291 88 A C -0.206 177.511 177.584 0.221 0.000 1.075 88 A CA -0.440 51.694 52.037 0.163 0.000 0.671 88 A CB 0.740 19.676 19.000 -0.106 0.000 1.277 88 A HN 0.470 nan 8.150 nan 0.000 0.417 89 D N -0.558 119.977 120.400 0.225 0.000 2.469 89 D HA 0.418 5.034 4.640 -0.041 0.000 0.240 89 D C 0.777 177.181 176.300 0.173 0.000 1.087 89 D CA 1.586 55.683 54.000 0.163 0.000 0.876 89 D CB 1.514 42.372 40.800 0.096 0.000 1.160 89 D HN 1.414 nan 8.370 nan 0.000 0.497 90 G N 0.745 109.645 108.800 0.165 0.000 2.346 90 G HA2 0.251 4.187 3.960 -0.041 0.000 0.294 90 G HA3 0.251 4.187 3.960 -0.041 0.000 0.294 90 G C -1.828 172.960 174.900 -0.187 0.000 1.294 90 G CA -0.458 44.720 45.100 0.129 0.000 0.962 90 G HN 0.167 nan 8.290 nan 0.000 0.508 91 L N -2.602 118.599 121.223 -0.037 0.000 2.359 91 L HA 1.025 5.341 4.340 -0.041 0.000 0.256 91 L C -0.486 176.422 176.870 0.063 0.000 1.026 91 L CA -1.431 53.339 54.840 -0.117 0.000 0.828 91 L CB 1.925 43.874 42.059 -0.184 0.000 1.406 91 L HN 1.665 nan 8.230 nan 0.000 0.413 92 V N 0.864 120.797 119.914 0.032 0.000 3.000 92 V HA 0.576 4.672 4.120 -0.041 0.000 0.300 92 V C -1.734 174.465 176.094 0.175 0.000 1.251 92 V CA -0.439 61.953 62.300 0.154 0.000 0.972 92 V CB 2.063 33.920 31.823 0.057 0.000 1.065 92 V HN 0.880 nan 8.190 nan 0.000 0.431 93 F N 8.604 128.653 119.950 0.166 0.000 2.408 93 F HA 0.878 5.379 4.527 -0.043 0.000 0.344 93 F C -0.856 175.092 175.800 0.246 0.000 1.112 93 F CA -0.818 57.239 58.000 0.094 0.000 1.096 93 F CB 1.200 40.329 39.000 0.216 0.000 1.129 93 F HN 0.564 nan 8.300 nan 0.000 0.486 94 F N 4.403 123.802 119.950 -0.918 0.000 2.643 94 F HA 0.813 5.317 4.527 -0.038 0.000 0.314 94 F C -1.901 173.472 175.800 -0.711 0.000 1.096 94 F CA -1.813 55.783 58.000 -0.674 0.000 0.953 94 F CB 1.609 40.377 39.000 -0.388 0.000 1.345 94 F HN 0.360 nan 8.300 nan 0.000 0.468 95 M N 1.790 121.177 119.600 -0.354 0.000 2.326 95 M HA 0.734 5.190 4.480 -0.041 0.000 0.292 95 M C -0.395 175.890 176.300 -0.026 0.000 1.081 95 M CA -0.473 54.643 55.300 -0.307 0.000 0.919 95 M CB 2.258 34.719 32.600 -0.231 0.000 1.634 95 M HN 1.125 nan 8.290 nan 0.000 0.451 96 G N 2.143 110.944 108.800 0.002 0.000 2.619 96 G HA2 0.689 4.625 3.960 -0.041 0.000 0.305 96 G HA3 0.689 4.625 3.960 -0.041 0.000 0.305 96 G C -3.457 171.492 174.900 0.082 0.000 1.330 96 G CA -1.052 44.105 45.100 0.094 0.000 0.789 96 G HN 0.303 nan 8.290 nan 0.000 0.487 97 P HA 0.191 nan 4.420 nan 0.000 0.267 97 P C 0.671 178.008 177.300 0.062 0.000 1.200 97 P CA 0.150 63.301 63.100 0.085 0.000 0.772 97 P CB 0.408 32.153 31.700 0.076 0.000 0.855 98 T N -0.005 114.582 114.554 0.056 0.000 2.856 98 T HA 0.128 4.454 4.350 -0.041 0.000 0.306 98 T C 0.465 175.168 174.700 0.004 0.000 1.062 98 T CA -0.548 61.568 62.100 0.026 0.000 1.083 98 T CB 0.040 68.918 68.868 0.017 0.000 0.984 98 T HN 0.409 nan 8.240 nan 0.000 0.542 99 K N -1.021 119.371 120.400 -0.013 0.000 3.209 99 K HA -0.159 4.136 4.320 -0.041 0.000 0.289 99 K C 0.493 177.086 176.600 -0.012 0.000 1.191 99 K CA 1.079 57.352 56.287 -0.023 0.000 0.851 99 K CB -2.594 29.886 32.500 -0.034 0.000 1.242 99 K HN 1.103 nan 8.250 nan 0.000 0.480 100 S N 0.181 115.885 115.700 0.007 0.000 2.592 100 S HA 0.560 5.006 4.470 -0.041 0.000 0.271 100 S C 0.213 174.811 174.600 -0.004 0.000 1.326 100 S CA -0.410 57.796 58.200 0.010 0.000 1.024 100 S CB 2.110 65.334 63.200 0.040 0.000 0.921 100 S HN 0.143 nan 8.310 nan 0.000 0.527 101 K N 1.167 121.552 120.400 -0.026 0.000 2.306 101 K HA 0.667 4.962 4.320 -0.041 0.000 0.236 101 K C -2.869 173.687 176.600 -0.073 0.000 1.013 101 K CA -2.236 54.025 56.287 -0.044 0.000 0.857 101 K CB 0.538 33.010 32.500 -0.048 0.000 1.214 101 K HN 0.401 nan 8.250 nan 0.000 0.449 102 P HA 0.054 nan 4.420 nan 0.000 0.265 102 P C -1.044 176.172 177.300 -0.140 0.000 1.193 102 P CA 0.156 63.173 63.100 -0.138 0.000 0.765 102 P CB 0.863 32.486 31.700 -0.129 0.000 0.823 103 A N 3.317 126.028 122.820 -0.181 0.000 3.369 103 A HA 0.315 4.611 4.320 -0.041 0.000 0.186 103 A C 0.069 177.570 177.584 -0.139 0.000 1.849 103 A CA -0.120 51.828 52.037 -0.148 0.000 0.881 103 A CB -0.074 18.820 19.000 -0.177 0.000 1.850 103 A HN 0.447 nan 8.150 nan 0.000 0.656 104 Q N -0.038 119.696 119.800 -0.111 0.000 2.352 104 Q HA 0.364 4.679 4.340 -0.041 0.000 0.260 104 Q C 0.627 176.592 176.000 -0.058 0.000 0.976 104 Q CA 0.605 56.367 55.803 -0.069 0.000 0.881 104 Q CB 0.875 29.605 28.738 -0.014 0.000 1.235 104 Q HN 0.794 nan 8.270 nan 0.000 0.419 105 G N 0.822 109.483 108.800 -0.233 0.000 2.666 105 G HA2 0.264 4.199 3.960 -0.041 0.000 0.207 105 G HA3 0.264 4.199 3.960 -0.041 0.000 0.207 105 G C -0.583 174.203 174.900 -0.190 0.000 1.481 105 G CA -0.100 44.806 45.100 -0.323 0.000 1.071 105 G HN 0.622 nan 8.290 nan 0.000 0.572 106 Y N -1.363 118.954 120.300 0.029 0.000 2.885 106 Y HA -0.307 4.219 4.550 -0.039 0.000 0.466 106 Y C 2.395 178.279 175.900 -0.027 0.000 1.189 106 Y CA 0.738 58.830 58.100 -0.015 0.000 2.539 106 Y CB -1.696 36.754 38.460 -0.017 0.000 1.224 106 Y HN 0.760 nan 8.280 nan 0.000 0.631 107 G N -1.334 107.539 108.800 0.122 0.000 2.535 107 G HA2 -0.155 3.780 3.960 -0.041 0.000 0.218 107 G HA3 -0.155 3.780 3.960 -0.041 0.000 0.218 107 G C 0.870 175.843 174.900 0.121 0.000 1.122 107 G CA 1.174 46.346 45.100 0.120 0.000 0.769 107 G HN 0.551 nan 8.290 nan 0.000 0.549 108 Y N -0.395 120.074 120.300 0.282 0.000 2.546 108 Y HA 0.320 4.845 4.550 -0.041 0.000 0.287 108 Y C 1.719 177.646 175.900 0.045 0.000 1.158 108 Y CA -0.672 57.517 58.100 0.149 0.000 1.307 108 Y CB -0.041 38.460 38.460 0.070 0.000 1.036 108 Y HN 0.026 nan 8.280 nan 0.000 0.532 109 L N -0.543 120.737 121.223 0.095 0.000 4.367 109 L HA -0.353 3.963 4.340 -0.041 0.000 0.424 109 L C 1.417 178.175 176.870 -0.187 0.000 1.152 109 L CA 0.786 55.596 54.840 -0.050 0.000 0.974 109 L CB -2.072 39.968 42.059 -0.033 0.000 2.012 109 L HN 0.482 nan 8.230 nan 0.000 0.922 110 G N 0.119 108.814 108.800 -0.175 0.000 2.159 110 G HA2 -0.338 3.597 3.960 -0.041 0.000 0.256 110 G HA3 -0.338 3.597 3.960 -0.041 0.000 0.256 110 G C 0.539 175.179 174.900 -0.434 0.000 0.977 110 G CA 0.643 45.580 45.100 -0.271 0.000 0.652 110 G HN 0.872 nan 8.290 nan 0.000 0.531 111 I N -4.517 115.728 120.570 -0.542 0.000 4.403 111 I HA 0.643 4.789 4.170 -0.041 0.000 0.331 111 I C 0.163 175.678 176.117 -1.004 0.000 1.327 111 I CA -0.533 60.232 61.300 -0.892 0.000 1.175 111 I CB 0.312 37.534 38.000 -1.297 0.000 1.165 111 I HN -0.064 nan 8.210 nan 0.000 0.413 112 F N 1.078 120.824 119.950 -0.340 0.000 2.611 112 F HA 0.535 5.039 4.527 -0.038 0.000 0.324 112 F C 0.889 176.485 175.800 -0.339 0.000 1.061 112 F CA -0.941 56.768 58.000 -0.484 0.000 0.954 112 F CB 0.936 39.598 39.000 -0.564 0.000 1.301 112 F HN -0.252 nan 8.300 nan 0.000 0.482 113 N N 0.272 118.953 118.700 -0.031 0.000 2.294 113 N HA 0.083 4.798 4.740 -0.041 0.000 0.186 113 N C -0.614 174.562 175.510 -0.557 0.000 1.107 113 N CA 0.271 53.192 53.050 -0.215 0.000 0.884 113 N CB 0.033 38.515 38.487 -0.008 0.000 1.030 113 N HN 0.758 nan 8.380 nan 0.000 0.482 114 N N -1.670 116.703 118.700 -0.545 0.000 3.449 114 N HA 0.108 4.823 4.740 -0.041 0.000 0.312 114 N C -0.400 174.901 175.510 -0.349 0.000 1.582 114 N CA -0.521 52.208 53.050 -0.534 0.000 0.850 114 N CB 0.221 38.606 38.487 -0.170 0.000 1.822 114 N HN -0.187 nan 8.380 nan 0.000 0.577 115 S N -2.100 113.484 115.700 -0.193 0.000 2.583 115 S HA 0.291 4.737 4.470 -0.041 0.000 0.239 115 S C -0.188 174.277 174.600 -0.225 0.000 0.966 115 S CA -0.504 57.484 58.200 -0.354 0.000 0.973 115 S CB -0.392 62.584 63.200 -0.374 0.000 0.794 115 S HN 0.368 nan 8.310 nan 0.000 0.463 116 K N 1.941 122.272 120.400 -0.115 0.000 2.118 116 K HA 0.318 4.613 4.320 -0.041 0.000 0.264 116 K C -0.147 176.434 176.600 -0.032 0.000 1.000 116 K CA -0.198 56.057 56.287 -0.053 0.000 0.929 116 K CB 0.597 33.083 32.500 -0.022 0.000 1.021 116 K HN 0.420 nan 8.250 nan 0.000 0.463 117 Q N 1.549 121.330 119.800 -0.031 0.000 2.441 117 Q HA 0.120 4.436 4.340 -0.041 0.000 0.234 117 Q C -0.797 175.222 176.000 0.031 0.000 1.078 117 Q CA -0.163 55.636 55.803 -0.008 0.000 0.907 117 Q CB 0.659 29.385 28.738 -0.020 0.000 1.269 117 Q HN 0.264 nan 8.270 nan 0.000 0.502 118 D N 1.806 122.267 120.400 0.101 0.000 2.408 118 D HA 0.048 4.664 4.640 -0.041 0.000 0.243 118 D C 0.653 176.974 176.300 0.035 0.000 1.075 118 D CA -0.512 53.475 54.000 -0.022 0.000 0.832 118 D CB 1.027 41.652 40.800 -0.292 0.000 1.162 118 D HN 0.413 nan 8.370 nan 0.000 0.515 119 N N 1.638 120.347 118.700 0.015 0.000 2.364 119 N HA -0.213 4.502 4.740 -0.041 0.000 0.183 119 N C 1.273 176.808 175.510 0.042 0.000 1.022 119 N CA 1.251 54.331 53.050 0.049 0.000 0.883 119 N CB -0.501 38.007 38.487 0.035 0.000 0.965 119 N HN 0.265 nan 8.380 nan 0.000 0.438 120 S N -1.288 114.385 115.700 -0.046 0.000 2.515 120 S HA -0.063 4.383 4.470 -0.041 0.000 0.231 120 S C 1.516 176.106 174.600 -0.017 0.000 0.987 120 S CA -0.028 58.135 58.200 -0.061 0.000 0.936 120 S CB -0.625 62.493 63.200 -0.136 0.000 0.766 120 S HN 0.240 nan 8.310 nan 0.000 0.528 121 Y N 1.723 122.063 120.300 0.067 0.000 2.242 121 Y HA 0.067 4.592 4.550 -0.042 0.000 0.291 121 Y C 1.494 177.444 175.900 0.083 0.000 1.137 121 Y CA 0.793 58.948 58.100 0.092 0.000 1.181 121 Y CB -0.873 37.712 38.460 0.208 0.000 0.989 121 Y HN 0.355 nan 8.280 nan 0.000 0.527 122 Q N 0.327 120.281 119.800 0.257 0.000 2.435 122 Q HA -0.194 4.121 4.340 -0.041 0.000 0.312 122 Q C -0.676 175.430 176.000 0.176 0.000 1.333 122 Q CA 0.825 56.740 55.803 0.187 0.000 0.883 122 Q CB -2.103 26.729 28.738 0.157 0.000 1.170 122 Q HN 0.247 nan 8.270 nan 0.000 0.443 123 T N 0.545 115.220 114.554 0.202 0.000 2.861 123 T HA 0.690 5.016 4.350 -0.041 0.000 0.287 123 T C -0.593 174.203 174.700 0.160 0.000 1.003 123 T CA -0.641 61.543 62.100 0.139 0.000 0.977 123 T CB 1.811 70.680 68.868 0.001 0.000 0.996 123 T HN 0.260 nan 8.240 nan 0.000 0.448 124 L N 2.409 123.705 121.223 0.122 0.000 2.362 124 L HA 0.855 5.170 4.340 -0.041 0.000 0.275 124 L C -0.242 176.713 176.870 0.141 0.000 0.998 124 L CA -0.337 54.587 54.840 0.139 0.000 0.820 124 L CB 1.426 43.555 42.059 0.117 0.000 1.270 124 L HN 0.874 nan 8.230 nan 0.000 0.415 125 G N 3.100 112.012 108.800 0.187 0.000 2.696 125 G HA2 0.565 4.501 3.960 -0.041 0.000 0.295 125 G HA3 0.565 4.501 3.960 -0.041 0.000 0.295 125 G C -1.935 173.106 174.900 0.236 0.000 1.398 125 G CA -0.347 44.872 45.100 0.198 0.000 0.920 125 G HN 0.318 nan 8.290 nan 0.000 0.492 126 V N 1.766 121.860 119.914 0.300 0.000 2.326 126 V HA 0.376 4.472 4.120 -0.041 0.000 0.281 126 V C 0.060 176.188 176.094 0.056 0.000 1.015 126 V CA -0.723 61.697 62.300 0.199 0.000 0.823 126 V CB 0.762 32.780 31.823 0.325 0.000 1.009 126 V HN 0.938 nan 8.190 nan 0.000 0.436 127 E N 3.994 124.137 120.200 -0.094 0.000 2.250 127 E HA 0.673 4.998 4.350 -0.041 0.000 0.269 127 E C -1.482 174.815 176.600 -0.506 0.000 1.018 127 E CA -0.724 55.604 56.400 -0.118 0.000 0.873 127 E CB 1.607 31.334 29.700 0.046 0.000 1.134 127 E HN 0.403 nan 8.360 nan 0.000 0.403 128 F N 1.108 121.134 119.950 0.127 0.000 2.691 128 F HA 0.218 4.720 4.527 -0.042 0.000 0.371 128 F C -0.463 175.409 175.800 0.120 0.000 1.159 128 F CA -0.962 57.152 58.000 0.191 0.000 1.174 128 F CB 1.220 40.286 39.000 0.111 0.000 1.419 128 F HN 0.417 nan 8.300 nan 0.000 0.514 129 D N 1.327 121.754 120.400 0.045 0.000 2.277 129 D HA 0.174 4.790 4.640 -0.041 0.000 0.249 129 D C 1.038 177.243 176.300 -0.158 0.000 1.134 129 D CA 0.122 54.055 54.000 -0.112 0.000 0.863 129 D CB 1.592 42.176 40.800 -0.359 0.000 1.143 129 D HN 0.539 nan 8.370 nan 0.000 0.458 130 T N 0.725 115.294 114.554 0.025 0.000 3.023 130 T HA 0.197 4.523 4.350 -0.041 0.000 0.253 130 T C 0.375 175.134 174.700 0.098 0.000 1.038 130 T CA -0.394 61.735 62.100 0.048 0.000 0.962 130 T CB -0.067 68.892 68.868 0.152 0.000 1.018 130 T HN 0.237 nan 8.240 nan 0.000 0.521 131 F N 1.751 121.672 119.950 -0.047 0.000 2.529 131 F HA 0.641 5.144 4.527 -0.041 0.000 0.320 131 F C -0.332 175.419 175.800 -0.081 0.000 1.118 131 F CA -1.180 56.789 58.000 -0.053 0.000 0.915 131 F CB 2.287 41.263 39.000 -0.040 0.000 1.161 131 F HN -0.066 nan 8.300 nan 0.000 0.445 132 S N 5.125 120.381 115.700 -0.739 0.000 2.416 132 S HA 0.319 4.764 4.470 -0.041 0.000 0.302 132 S C -0.286 173.963 174.600 -0.585 0.000 1.120 132 S CA -0.395 57.504 58.200 -0.502 0.000 1.067 132 S CB -0.705 62.256 63.200 -0.399 0.000 1.057 132 S HN 0.772 nan 8.310 nan 0.000 0.518 133 N N 5.113 123.534 118.700 -0.466 0.000 2.379 133 N HA 0.336 5.052 4.740 -0.041 0.000 0.260 133 N C -1.466 173.624 175.510 -0.700 0.000 1.254 133 N CA -1.547 51.077 53.050 -0.709 0.000 0.958 133 N CB 0.336 37.840 38.487 -1.638 0.000 1.208 133 N HN 0.321 nan 8.380 nan 0.000 0.532 134 P HA -0.126 nan 4.420 nan 0.000 0.221 134 P C 0.286 177.521 177.300 -0.109 0.000 1.145 134 P CA 1.378 64.333 63.100 -0.241 0.000 0.795 134 P CB -0.064 31.595 31.700 -0.069 0.000 0.775 135 W N -0.596 120.716 121.300 0.020 0.000 3.290 135 W HA 0.362 4.998 4.660 -0.041 0.000 0.287 135 W C -0.280 176.239 176.519 -0.000 0.000 1.288 135 W CA -0.610 56.742 57.345 0.011 0.000 1.725 135 W CB -0.888 28.583 29.460 0.020 0.000 1.103 135 W HN -0.269 nan 8.180 nan 0.000 0.670 136 D N 2.406 122.710 120.400 -0.160 0.000 2.277 136 D HA 0.249 4.865 4.640 -0.041 0.000 0.250 136 D C -1.954 174.281 176.300 -0.108 0.000 1.032 136 D CA -1.727 52.227 54.000 -0.077 0.000 0.947 136 D CB 1.138 41.871 40.800 -0.112 0.000 1.159 136 D HN -0.176 nan 8.370 nan 0.000 0.460 137 P HA 0.162 nan 4.420 nan 0.000 0.274 137 P C -2.022 175.198 177.300 -0.133 0.000 1.237 137 P CA -1.107 61.899 63.100 -0.157 0.000 0.793 137 P CB 0.646 32.204 31.700 -0.237 0.000 0.977 138 P HA -0.116 nan 4.420 nan 0.000 0.220 138 P C 0.046 177.301 177.300 -0.076 0.000 1.148 138 P CA 1.294 64.335 63.100 -0.099 0.000 0.803 138 P CB 0.235 31.887 31.700 -0.081 0.000 0.782 139 Q N 0.942 120.714 119.800 -0.048 0.000 2.293 139 Q HA 0.360 4.676 4.340 -0.041 0.000 0.263 139 Q C 0.028 176.087 176.000 0.098 0.000 1.002 139 Q CA -0.141 55.659 55.803 -0.006 0.000 0.910 139 Q CB 0.849 29.587 28.738 0.000 0.000 1.185 139 Q HN 0.053 nan 8.270 nan 0.000 0.401 140 V N -0.050 119.872 119.914 0.014 0.000 2.925 140 V HA 0.801 4.896 4.120 -0.041 0.000 0.311 140 V C -2.471 173.523 176.094 -0.167 0.000 1.104 140 V CA -2.311 59.968 62.300 -0.035 0.000 0.954 140 V CB 1.724 33.499 31.823 -0.080 0.000 1.022 140 V HN 0.679 nan 8.190 nan 0.000 0.427 141 P HA 0.495 nan 4.420 nan 0.000 0.276 141 P C -1.229 175.828 177.300 -0.405 0.000 1.261 141 P CA 0.092 62.908 63.100 -0.472 0.000 0.800 141 P CB 0.692 31.949 31.700 -0.740 0.000 1.066 142 H N -1.784 117.256 119.070 -0.049 0.000 3.046 142 H HA 0.499 5.031 4.556 -0.041 0.000 0.361 142 H C -0.976 174.560 175.328 0.347 0.000 1.235 142 H CA -0.973 55.194 56.048 0.199 0.000 1.146 142 H CB 0.624 30.437 29.762 0.085 0.000 1.859 142 H HN 0.179 nan 8.280 nan 0.000 0.548 143 I N 1.322 122.151 120.570 0.433 0.000 2.440 143 I HA 0.505 4.650 4.170 -0.041 0.000 0.294 143 I C 0.650 176.849 176.117 0.137 0.000 0.995 143 I CA -0.222 61.115 61.300 0.061 0.000 1.306 143 I CB 1.685 39.664 38.000 -0.035 0.000 1.407 143 I HN 0.769 nan 8.210 nan 0.000 0.501 144 G N 5.933 114.752 108.800 0.031 0.000 2.667 144 G HA2 0.673 4.608 3.960 -0.041 0.000 0.298 144 G HA3 0.673 4.608 3.960 -0.041 0.000 0.298 144 G C -1.130 173.810 174.900 0.068 0.000 1.377 144 G CA -0.528 44.640 45.100 0.113 0.000 0.964 144 G HN 0.455 nan 8.290 nan 0.000 0.493 145 I N 2.010 122.635 120.570 0.092 0.000 2.312 145 I HA 0.234 4.380 4.170 -0.041 0.000 0.290 145 I C -0.928 175.255 176.117 0.111 0.000 1.008 145 I CA -0.712 60.654 61.300 0.111 0.000 1.226 145 I CB 1.573 39.642 38.000 0.116 0.000 1.371 145 I HN 0.224 nan 8.210 nan 0.000 0.468 146 D N 6.811 127.293 120.400 0.137 0.000 2.280 146 D HA 0.337 4.952 4.640 -0.041 0.000 0.236 146 D C -0.468 175.923 176.300 0.151 0.000 1.082 146 D CA -0.159 53.921 54.000 0.133 0.000 0.834 146 D CB 2.466 43.395 40.800 0.215 0.000 1.100 146 D HN 0.048 nan 8.370 nan 0.000 0.486 147 V N 3.936 123.906 119.914 0.094 0.000 2.325 147 V HA 0.184 4.279 4.120 -0.041 0.000 0.280 147 V C 0.294 176.440 176.094 0.087 0.000 1.016 147 V CA -0.823 61.540 62.300 0.104 0.000 0.818 147 V CB 0.686 32.556 31.823 0.079 0.000 1.019 147 V HN 0.527 nan 8.190 nan 0.000 0.434 148 N N 1.923 120.727 118.700 0.173 0.000 2.708 148 N HA -0.186 4.529 4.740 -0.041 0.000 0.251 148 N C -0.019 175.493 175.510 0.003 0.000 1.123 148 N CA 1.615 54.800 53.050 0.224 0.000 0.739 148 N CB -0.640 37.963 38.487 0.194 0.000 1.113 148 N HN 0.840 nan 8.380 nan 0.000 0.561 149 S N -1.303 114.150 115.700 -0.411 0.000 2.565 149 S HA 0.436 4.882 4.470 -0.041 0.000 0.274 149 S C 0.310 174.220 174.600 -1.150 0.000 1.144 149 S CA -0.666 57.006 58.200 -0.879 0.000 0.849 149 S CB 0.768 63.748 63.200 -0.365 0.000 1.103 149 S HN 0.008 nan 8.310 nan 0.000 0.455 150 I N 2.751 122.547 120.570 -1.290 0.000 3.111 150 I HA 0.267 4.412 4.170 -0.041 0.000 0.272 150 I C 0.970 176.877 176.117 -0.349 0.000 1.268 150 I CA 0.808 61.680 61.300 -0.713 0.000 1.467 150 I CB -0.177 37.434 38.000 -0.649 0.000 1.087 150 I HN 0.527 nan 8.210 nan 0.000 0.467 151 R N 1.191 121.480 120.500 -0.352 0.000 2.419 151 R HA 0.238 4.553 4.340 -0.041 0.000 0.305 151 R C 0.287 176.568 176.300 -0.031 0.000 1.242 151 R CA -0.176 55.872 56.100 -0.088 0.000 1.105 151 R CB 0.006 30.258 30.300 -0.079 0.000 1.116 151 R HN 0.206 nan 8.270 nan 0.000 0.523 152 S N 2.740 118.468 115.700 0.046 0.000 2.558 152 S HA -0.048 4.397 4.470 -0.041 0.000 0.291 152 S C 1.819 176.442 174.600 0.039 0.000 1.306 152 S CA -0.209 58.024 58.200 0.054 0.000 1.056 152 S CB 0.402 63.658 63.200 0.095 0.000 0.836 152 S HN 0.640 nan 8.310 nan 0.000 0.504 153 I N -1.686 118.910 120.570 0.042 0.000 3.251 153 I HA 0.367 4.512 4.170 -0.041 0.000 0.277 153 I C 0.428 176.570 176.117 0.042 0.000 1.268 153 I CA 0.461 61.784 61.300 0.038 0.000 1.449 153 I CB 0.045 38.072 38.000 0.044 0.000 1.083 153 I HN 0.278 nan 8.210 nan 0.000 0.464 154 K N 0.450 120.881 120.400 0.051 0.000 2.557 154 K HA 0.524 4.819 4.320 -0.041 0.000 0.257 154 K C -1.265 175.369 176.600 0.055 0.000 0.933 154 K CA -0.284 56.033 56.287 0.050 0.000 0.820 154 K CB 2.160 34.697 32.500 0.063 0.000 1.330 154 K HN 0.040 nan 8.250 nan 0.000 0.432 155 T N 2.394 116.971 114.554 0.038 0.000 2.906 155 T HA 0.551 4.877 4.350 -0.041 0.000 0.295 155 T C -1.692 173.052 174.700 0.073 0.000 1.061 155 T CA -0.531 61.594 62.100 0.040 0.000 1.000 155 T CB 1.603 70.410 68.868 -0.100 0.000 1.103 155 T HN 0.428 nan 8.240 nan 0.000 0.486 156 Q N 2.395 122.278 119.800 0.140 0.000 2.295 156 Q HA 0.440 4.755 4.340 -0.041 0.000 0.259 156 Q C -2.999 173.151 176.000 0.251 0.000 0.966 156 Q CA -1.869 54.039 55.803 0.175 0.000 0.763 156 Q CB 1.686 30.535 28.738 0.185 0.000 1.283 156 Q HN 0.200 nan 8.270 nan 0.000 0.445 157 P HA 0.304 nan 4.420 nan 0.000 0.271 157 P C -1.177 176.231 177.300 0.180 0.000 1.218 157 P CA 0.032 63.243 63.100 0.185 0.000 0.780 157 P CB 0.263 32.030 31.700 0.111 0.000 0.901 158 F N -0.977 118.892 119.950 -0.135 0.000 2.631 158 F HA 0.521 5.023 4.527 -0.041 0.000 0.308 158 F C -1.060 174.646 175.800 -0.157 0.000 1.097 158 F CA -1.409 56.281 58.000 -0.516 0.000 0.952 158 F CB 1.466 39.795 39.000 -1.119 0.000 1.307 158 F HN 0.170 nan 8.300 nan 0.000 0.450 159 Q N 2.933 122.782 119.800 0.083 0.000 2.274 159 Q HA 0.474 4.790 4.340 -0.041 0.000 0.256 159 Q C -1.381 174.720 176.000 0.168 0.000 0.927 159 Q CA -1.003 54.847 55.803 0.079 0.000 0.939 159 Q CB 1.582 30.423 28.738 0.172 0.000 1.201 159 Q HN 0.904 nan 8.270 nan 0.000 0.426 160 L N 4.147 125.376 121.223 0.009 0.000 2.367 160 L HA 0.178 4.493 4.340 -0.041 0.000 0.275 160 L C -0.593 176.235 176.870 -0.070 0.000 1.129 160 L CA 0.423 55.336 54.840 0.120 0.000 0.839 160 L CB 0.966 43.069 42.059 0.073 0.000 1.133 160 L HN 0.593 nan 8.230 nan 0.000 0.453 161 D N 3.962 124.138 120.400 -0.373 0.000 2.485 161 D HA 0.077 4.692 4.640 -0.041 0.000 0.221 161 D C -0.343 175.840 176.300 -0.194 0.000 1.112 161 D CA -0.356 53.365 54.000 -0.465 0.000 0.911 161 D CB 0.094 40.306 40.800 -0.980 0.000 1.019 161 D HN 0.439 nan 8.370 nan 0.000 0.516 162 N N 1.804 120.461 118.700 -0.072 0.000 2.236 162 N HA -0.032 4.684 4.740 -0.041 0.000 0.274 162 N C 1.423 176.941 175.510 0.012 0.000 1.339 162 N CA 1.587 54.635 53.050 -0.003 0.000 0.845 162 N CB 0.293 38.773 38.487 -0.011 0.000 1.091 162 N HN 0.690 nan 8.380 nan 0.000 0.489 163 G N 2.024 110.862 108.800 0.063 0.000 2.189 163 G HA2 -0.269 3.666 3.960 -0.041 0.000 0.267 163 G HA3 -0.269 3.666 3.960 -0.041 0.000 0.267 163 G C 0.065 175.019 174.900 0.089 0.000 0.975 163 G CA 0.269 45.415 45.100 0.076 0.000 0.644 163 G HN 0.621 nan 8.290 nan 0.000 0.537 164 Q N -0.072 119.778 119.800 0.083 0.000 2.260 164 Q HA 0.557 4.872 4.340 -0.041 0.000 0.238 164 Q C 0.585 176.697 176.000 0.187 0.000 0.948 164 Q CA -0.544 55.316 55.803 0.095 0.000 0.895 164 Q CB 1.728 30.480 28.738 0.023 0.000 1.218 164 Q HN 0.243 nan 8.270 nan 0.000 0.470 165 V N 1.261 121.232 119.914 0.096 0.000 2.530 165 V HA 0.416 4.511 4.120 -0.041 0.000 0.282 165 V C 0.079 176.120 176.094 -0.088 0.000 1.048 165 V CA -0.392 61.909 62.300 0.002 0.000 0.997 165 V CB 0.798 32.556 31.823 -0.108 0.000 0.987 165 V HN 0.795 nan 8.190 nan 0.000 0.477 166 A N 5.129 127.672 122.820 -0.462 0.000 2.337 166 A HA 0.738 5.034 4.320 -0.041 0.000 0.329 166 A C -0.293 176.925 177.584 -0.609 0.000 1.146 166 A CA -0.811 50.716 52.037 -0.849 0.000 0.800 166 A CB 0.732 18.786 19.000 -1.576 0.000 1.220 166 A HN 0.747 nan 8.150 nan 0.000 0.472 167 N N 0.732 119.168 118.700 -0.439 0.000 2.400 167 N HA 0.542 5.257 4.740 -0.041 0.000 0.288 167 N C -1.106 174.196 175.510 -0.347 0.000 1.024 167 N CA -0.199 52.674 53.050 -0.295 0.000 0.894 167 N CB 1.914 40.297 38.487 -0.173 0.000 1.173 167 N HN 0.315 nan 8.380 nan 0.000 0.487 168 V N 1.782 121.441 119.914 -0.426 0.000 2.604 168 V HA 0.531 4.627 4.120 -0.041 0.000 0.305 168 V C -0.232 175.639 176.094 -0.370 0.000 1.043 168 V CA -0.760 61.247 62.300 -0.488 0.000 0.888 168 V CB 2.240 33.471 31.823 -0.988 0.000 0.995 168 V HN 0.295 nan 8.190 nan 0.000 0.429 169 V N 5.758 125.550 119.914 -0.204 0.000 2.577 169 V HA 0.566 4.662 4.120 -0.041 0.000 0.303 169 V C -0.608 175.431 176.094 -0.091 0.000 1.042 169 V CA -0.342 61.878 62.300 -0.133 0.000 0.872 169 V CB 1.876 33.639 31.823 -0.100 0.000 0.998 169 V HN 0.703 nan 8.190 nan 0.000 0.423 170 I N 4.474 124.999 120.570 -0.076 0.000 2.466 170 I HA 0.571 4.716 4.170 -0.041 0.000 0.289 170 I C -0.428 175.617 176.117 -0.120 0.000 1.026 170 I CA -0.538 60.740 61.300 -0.036 0.000 1.078 170 I CB 2.019 40.066 38.000 0.077 0.000 1.249 170 I HN 0.517 nan 8.210 nan 0.000 0.429 171 K N 5.356 125.568 120.400 -0.312 0.000 2.427 171 K HA 0.468 4.763 4.320 -0.041 0.000 0.252 171 K C -1.965 174.370 176.600 -0.441 0.000 0.931 171 K CA -0.706 55.298 56.287 -0.472 0.000 0.793 171 K CB 2.271 34.334 32.500 -0.728 0.000 1.211 171 K HN 0.477 nan 8.250 nan 0.000 0.426 172 Y N 2.930 122.830 120.300 -0.667 0.000 2.326 172 Y HA 0.325 4.851 4.550 -0.041 0.000 0.331 172 Y C -1.310 174.379 175.900 -0.351 0.000 0.962 172 Y CA -0.895 56.848 58.100 -0.596 0.000 1.167 172 Y CB 1.359 39.081 38.460 -1.229 0.000 1.148 172 Y HN 0.563 nan 8.280 nan 0.000 0.463 173 D N 5.404 125.400 120.400 -0.673 0.000 2.412 173 D HA 0.319 4.935 4.640 -0.041 0.000 0.224 173 D C 0.708 176.582 176.300 -0.710 0.000 1.093 173 D CA 0.167 53.877 54.000 -0.484 0.000 0.850 173 D CB 1.946 42.607 40.800 -0.231 0.000 1.046 173 D HN 0.820 nan 8.370 nan 0.000 0.507 174 A N 2.470 125.000 122.820 -0.484 0.000 1.933 174 A HA -0.202 4.093 4.320 -0.041 0.000 0.218 174 A C 2.139 179.614 177.584 -0.181 0.000 1.175 174 A CA 1.940 53.809 52.037 -0.280 0.000 0.628 174 A CB -0.300 18.687 19.000 -0.021 0.000 0.814 174 A HN 0.543 nan 8.150 nan 0.000 0.444 175 S N 0.206 115.814 115.700 -0.153 0.000 2.382 175 S HA -0.145 4.301 4.470 -0.041 0.000 0.228 175 S C 1.915 176.450 174.600 -0.108 0.000 1.027 175 S CA 1.785 59.924 58.200 -0.101 0.000 0.991 175 S CB -0.666 62.485 63.200 -0.081 0.000 0.823 175 S HN 0.959 nan 8.310 nan 0.000 0.469 176 S N 0.573 116.180 115.700 -0.155 0.000 2.511 176 S HA 0.321 4.767 4.470 -0.041 0.000 0.214 176 S C 0.573 175.091 174.600 -0.137 0.000 0.997 176 S CA -0.033 58.089 58.200 -0.131 0.000 0.908 176 S CB -0.457 62.663 63.200 -0.134 0.000 0.803 176 S HN 0.538 nan 8.310 nan 0.000 0.504 177 K N 0.370 120.634 120.400 -0.226 0.000 3.230 177 K HA -0.116 4.179 4.320 -0.041 0.000 0.285 177 K C -0.804 175.743 176.600 -0.089 0.000 1.196 177 K CA 0.755 56.945 56.287 -0.161 0.000 0.838 177 K CB -2.067 30.441 32.500 0.014 0.000 1.262 177 K HN 0.543 nan 8.250 nan 0.000 0.492 178 I N 1.648 122.097 120.570 -0.201 0.000 2.331 178 I HA 0.170 4.315 4.170 -0.041 0.000 0.292 178 I C 0.012 176.182 176.117 0.089 0.000 0.998 178 I CA -1.022 60.256 61.300 -0.037 0.000 1.267 178 I CB 0.922 38.867 38.000 -0.092 0.000 1.386 178 I HN -0.018 nan 8.210 nan 0.000 0.476 179 L N 8.685 130.064 121.223 0.261 0.000 2.262 179 L HA 0.397 4.712 4.340 -0.041 0.000 0.288 179 L C -0.569 176.474 176.870 0.288 0.000 1.035 179 L CA 0.027 55.068 54.840 0.335 0.000 0.820 179 L CB 0.240 42.501 42.059 0.338 0.000 1.204 179 L HN 0.591 nan 8.230 nan 0.000 0.424 180 H N 3.579 122.682 119.070 0.055 0.000 2.529 180 H HA 0.940 5.472 4.556 -0.040 0.000 0.348 180 H C -0.975 174.387 175.328 0.057 0.000 1.079 180 H CA -0.929 55.145 56.048 0.043 0.000 1.198 180 H CB 1.429 31.195 29.762 0.006 0.000 1.521 180 H HN 0.749 nan 8.280 nan 0.000 0.514 181 A N 2.978 125.888 122.820 0.149 0.000 2.401 181 A HA 0.679 4.975 4.320 -0.041 0.000 0.310 181 A C -1.172 176.474 177.584 0.103 0.000 1.075 181 A CA -0.788 51.308 52.037 0.099 0.000 0.746 181 A CB 1.652 20.733 19.000 0.136 0.000 1.277 181 A HN 0.531 nan 8.150 nan 0.000 0.425 182 V N 1.878 121.832 119.914 0.066 0.000 2.709 182 V HA 0.592 4.687 4.120 -0.041 0.000 0.308 182 V C -0.771 175.336 176.094 0.022 0.000 1.062 182 V CA -0.433 61.901 62.300 0.057 0.000 0.901 182 V CB 1.715 33.553 31.823 0.024 0.000 1.003 182 V HN 0.881 nan 8.190 nan 0.000 0.425 183 L N 4.870 126.121 121.223 0.046 0.000 2.381 183 L HA 0.872 5.187 4.340 -0.041 0.000 0.274 183 L C -1.392 175.460 176.870 -0.029 0.000 0.988 183 L CA -0.357 54.451 54.840 -0.053 0.000 0.824 183 L CB 1.848 43.848 42.059 -0.098 0.000 1.263 183 L HN 0.498 nan 8.230 nan 0.000 0.410 184 V N 4.452 124.274 119.914 -0.154 0.000 2.638 184 V HA 0.385 4.481 4.120 -0.041 0.000 0.306 184 V C -1.309 174.684 176.094 -0.167 0.000 1.052 184 V CA -0.513 61.730 62.300 -0.094 0.000 0.885 184 V CB 1.870 33.649 31.823 -0.073 0.000 0.999 184 V HN 0.515 nan 8.190 nan 0.000 0.424 185 Y N 5.753 126.055 120.300 0.003 0.000 2.417 185 Y HA 0.378 4.904 4.550 -0.040 0.000 0.336 185 Y C -1.749 174.139 175.900 -0.019 0.000 0.961 185 Y CA -2.214 55.881 58.100 -0.009 0.000 1.215 185 Y CB 1.869 40.364 38.460 0.058 0.000 1.120 185 Y HN 0.489 nan 8.280 nan 0.000 0.499 186 P HA -0.201 nan 4.420 nan 0.000 0.218 186 P C 1.635 178.969 177.300 0.056 0.000 1.148 186 P CA 2.095 65.227 63.100 0.052 0.000 0.822 186 P CB 0.318 32.027 31.700 0.016 0.000 0.784 187 S N -0.549 115.197 115.700 0.077 0.000 2.374 187 S HA -0.180 4.266 4.470 -0.041 0.000 0.227 187 S C 1.975 176.588 174.600 0.021 0.000 1.037 187 S CA 1.993 60.213 58.200 0.034 0.000 1.024 187 S CB -1.479 61.729 63.200 0.014 0.000 0.861 187 S HN 0.300 nan 8.310 nan 0.000 0.456 188 S N -0.684 115.039 115.700 0.039 0.000 2.526 188 S HA 0.545 4.990 4.470 -0.041 0.000 0.220 188 S C 1.562 176.184 174.600 0.036 0.000 1.017 188 S CA 0.461 58.676 58.200 0.025 0.000 0.930 188 S CB 0.062 63.268 63.200 0.010 0.000 0.856 188 S HN 1.551 nan 8.310 nan 0.000 0.497 189 G N 1.368 110.202 108.800 0.055 0.000 2.159 189 G HA2 -0.119 3.816 3.960 -0.041 0.000 0.256 189 G HA3 -0.119 3.816 3.960 -0.041 0.000 0.256 189 G C 0.300 175.207 174.900 0.013 0.000 0.977 189 G CA -0.058 45.059 45.100 0.028 0.000 0.652 189 G HN 1.324 nan 8.290 nan 0.000 0.531 190 A N -0.133 122.718 122.820 0.051 0.000 2.477 190 A HA 0.651 4.946 4.320 -0.041 0.000 0.246 190 A C 0.362 177.872 177.584 -0.123 0.000 1.078 190 A CA 0.468 52.482 52.037 -0.038 0.000 0.770 190 A CB 0.230 19.300 19.000 0.116 0.000 1.011 190 A HN 0.904 nan 8.150 nan 0.000 0.494 191 I N 1.987 122.353 120.570 -0.340 0.000 2.466 191 I HA 0.390 4.535 4.170 -0.041 0.000 0.289 191 I C -1.376 174.473 176.117 -0.447 0.000 1.026 191 I CA -0.332 60.814 61.300 -0.257 0.000 1.078 191 I CB 1.728 39.652 38.000 -0.126 0.000 1.249 191 I HN 0.644 nan 8.210 nan 0.000 0.429 192 Y N 3.137 123.465 120.300 0.047 0.000 2.409 192 Y HA 0.613 5.138 4.550 -0.041 0.000 0.343 192 Y C 0.269 176.200 175.900 0.050 0.000 0.973 192 Y CA -0.784 57.358 58.100 0.069 0.000 1.064 192 Y CB 2.373 40.887 38.460 0.089 0.000 1.207 192 Y HN 0.377 nan 8.280 nan 0.000 0.452 193 T N 4.389 119.065 114.554 0.204 0.000 2.900 193 T HA 0.760 5.085 4.350 -0.041 0.000 0.295 193 T C -1.650 173.136 174.700 0.144 0.000 1.044 193 T CA -0.557 61.629 62.100 0.143 0.000 0.995 193 T CB 0.896 69.820 68.868 0.093 0.000 1.072 193 T HN 0.665 nan 8.240 nan 0.000 0.473 194 I N 2.742 123.391 120.570 0.132 0.000 2.775 194 I HA 0.766 4.911 4.170 -0.041 0.000 0.295 194 I C -1.651 174.540 176.117 0.124 0.000 1.287 194 I CA -0.589 60.783 61.300 0.120 0.000 1.029 194 I CB 1.747 39.818 38.000 0.118 0.000 1.282 194 I HN 0.880 nan 8.210 nan 0.000 0.426 195 A N 4.954 127.836 122.820 0.104 0.000 2.594 195 A HA 0.869 5.165 4.320 -0.041 0.000 0.295 195 A C -1.542 176.094 177.584 0.087 0.000 1.071 195 A CA -0.388 51.714 52.037 0.109 0.000 0.685 195 A CB 2.098 21.142 19.000 0.073 0.000 1.285 195 A HN 0.642 nan 8.150 nan 0.000 0.405 196 E N 0.420 120.680 120.200 0.100 0.000 2.401 196 E HA 0.558 4.883 4.350 -0.041 0.000 0.280 196 E C -1.715 174.944 176.600 0.099 0.000 1.039 196 E CA -0.506 55.945 56.400 0.085 0.000 0.814 196 E CB 1.216 30.970 29.700 0.089 0.000 1.275 196 E HN 0.593 nan 8.360 nan 0.000 0.448 197 I N 2.199 122.815 120.570 0.076 0.000 2.416 197 I HA 0.366 4.512 4.170 -0.041 0.000 0.288 197 I C -0.515 175.671 176.117 0.114 0.000 1.051 197 I CA -0.597 60.753 61.300 0.082 0.000 1.375 197 I CB 0.852 38.879 38.000 0.046 0.000 1.407 197 I HN 0.166 nan 8.210 nan 0.000 0.516 198 V N 5.271 125.294 119.914 0.181 0.000 2.567 198 V HA 0.171 4.267 4.120 -0.041 0.000 0.298 198 V C -0.605 175.612 176.094 0.206 0.000 1.047 198 V CA -0.680 61.724 62.300 0.173 0.000 0.880 198 V CB 1.903 33.828 31.823 0.171 0.000 1.009 198 V HN 0.613 nan 8.190 nan 0.000 0.429 199 D N 3.657 124.116 120.400 0.099 0.000 2.441 199 D HA 0.183 4.798 4.640 -0.041 0.000 0.221 199 D C 1.236 177.516 176.300 -0.033 0.000 1.156 199 D CA -0.131 53.904 54.000 0.058 0.000 0.896 199 D CB 1.831 42.628 40.800 -0.005 0.000 1.028 199 D HN 0.445 nan 8.370 nan 0.000 0.509 200 V N 2.542 122.425 119.914 -0.052 0.000 2.688 200 V HA -0.203 3.893 4.120 -0.041 0.000 0.256 200 V C 1.876 177.766 176.094 -0.341 0.000 1.084 200 V CA 1.173 63.376 62.300 -0.161 0.000 1.103 200 V CB -0.613 31.104 31.823 -0.177 0.000 0.688 200 V HN 0.341 nan 8.190 nan 0.000 0.480 201 K N 0.242 120.306 120.400 -0.561 0.000 2.209 201 K HA -0.107 4.188 4.320 -0.041 0.000 0.204 201 K C 2.166 178.425 176.600 -0.569 0.000 1.048 201 K CA 1.697 57.311 56.287 -1.123 0.000 0.940 201 K CB -0.175 31.669 32.500 -1.094 0.000 0.729 201 K HN 0.639 nan 8.250 nan 0.000 0.451 202 Q N -0.180 119.459 119.800 -0.269 0.000 2.403 202 Q HA 0.019 4.335 4.340 -0.041 0.000 0.203 202 Q C 1.367 177.351 176.000 -0.028 0.000 0.932 202 Q CA 0.277 56.016 55.803 -0.106 0.000 0.945 202 Q CB 0.721 29.422 28.738 -0.061 0.000 1.045 202 Q HN 0.084 nan 8.270 nan 0.000 0.511 203 V N -0.483 119.413 119.914 -0.030 0.000 2.950 203 V HA 0.111 4.206 4.120 -0.041 0.000 0.231 203 V C 0.711 176.868 176.094 0.105 0.000 1.205 203 V CA 0.255 62.583 62.300 0.047 0.000 1.239 203 V CB 0.318 32.169 31.823 0.046 0.000 1.050 203 V HN 0.125 nan 8.190 nan 0.000 0.498 204 L N 2.705 123.995 121.223 0.111 0.000 2.379 204 L HA 0.418 4.734 4.340 -0.041 0.000 0.269 204 L C -2.228 174.901 176.870 0.431 0.000 1.084 204 L CA -1.649 53.321 54.840 0.217 0.000 0.802 204 L CB 0.862 43.034 42.059 0.189 0.000 1.175 204 L HN 0.146 nan 8.230 nan 0.000 0.448 205 P HA 0.131 nan 4.420 nan 0.000 0.277 205 P C -0.137 177.349 177.300 0.309 0.000 1.271 205 P CA -0.428 62.879 63.100 0.344 0.000 0.795 205 P CB 0.885 32.707 31.700 0.203 0.000 1.101 206 E N -0.533 119.628 120.200 -0.065 0.000 2.085 206 E HA -0.147 4.178 4.350 -0.041 0.000 0.194 206 E C -0.108 176.408 176.600 -0.140 0.000 0.994 206 E CA 1.522 57.677 56.400 -0.408 0.000 0.801 206 E CB -0.102 29.316 29.700 -0.470 0.000 0.743 206 E HN 0.457 nan 8.360 nan 0.000 0.453 207 W N 0.392 121.690 121.300 -0.004 0.000 2.573 207 W HA 0.404 5.043 4.660 -0.034 0.000 0.326 207 W C -0.497 176.043 176.519 0.036 0.000 1.049 207 W CA -0.781 56.573 57.345 0.015 0.000 1.220 207 W CB 1.423 30.838 29.460 -0.075 0.000 1.373 207 W HN -0.252 nan 8.180 nan 0.000 0.507 208 V N -0.695 119.368 119.914 0.248 0.000 3.130 208 V HA 0.628 4.724 4.120 -0.041 0.000 0.310 208 V C -1.124 175.016 176.094 0.076 0.000 1.158 208 V CA -1.043 61.335 62.300 0.129 0.000 1.029 208 V CB 2.156 34.012 31.823 0.056 0.000 1.057 208 V HN 0.342 nan 8.190 nan 0.000 0.436 209 D N 1.532 121.928 120.400 -0.006 0.000 2.163 209 D HA 0.645 5.261 4.640 -0.041 0.000 0.248 209 D C -0.251 175.906 176.300 -0.239 0.000 1.035 209 D CA 0.037 53.995 54.000 -0.069 0.000 0.872 209 D CB 1.965 42.725 40.800 -0.067 0.000 1.183 209 D HN 1.015 nan 8.370 nan 0.000 0.445 210 V N -0.572 119.193 119.914 -0.249 0.000 2.513 210 V HA 1.036 5.131 4.120 -0.041 0.000 0.299 210 V C 0.262 176.172 176.094 -0.307 0.000 1.035 210 V CA -0.408 61.646 62.300 -0.410 0.000 0.889 210 V CB 1.356 32.942 31.823 -0.396 0.000 0.988 210 V HN 0.581 nan 8.190 nan 0.000 0.440 211 G N 2.974 111.333 108.800 -0.735 0.000 2.606 211 G HA2 0.661 4.596 3.960 -0.041 0.000 0.300 211 G HA3 0.661 4.596 3.960 -0.041 0.000 0.300 211 G C -1.914 172.623 174.900 -0.605 0.000 1.360 211 G CA -1.007 43.770 45.100 -0.538 0.000 0.783 211 G HN 0.881 nan 8.290 nan 0.000 0.484 212 L N 0.323 121.310 121.223 -0.394 0.000 2.381 212 L HA 0.798 5.114 4.340 -0.041 0.000 0.268 212 L C -0.134 176.696 176.870 -0.067 0.000 0.997 212 L CA -0.888 53.764 54.840 -0.314 0.000 0.818 212 L CB 2.327 43.975 42.059 -0.685 0.000 1.310 212 L HN 0.581 nan 8.230 nan 0.000 0.416 213 S N 0.613 116.278 115.700 -0.058 0.000 2.540 213 S HA 0.905 5.351 4.470 -0.041 0.000 0.275 213 S C -0.770 173.701 174.600 -0.215 0.000 1.123 213 S CA -0.331 57.787 58.200 -0.136 0.000 0.907 213 S CB 1.967 65.020 63.200 -0.245 0.000 1.081 213 S HN 0.818 nan 8.310 nan 0.000 0.476 214 G N 1.060 109.708 108.800 -0.254 0.000 2.619 214 G HA2 0.860 4.795 3.960 -0.041 0.000 0.296 214 G HA3 0.860 4.795 3.960 -0.041 0.000 0.296 214 G C -1.316 173.379 174.900 -0.342 0.000 1.334 214 G CA -0.283 44.578 45.100 -0.399 0.000 0.934 214 G HN 1.210 nan 8.290 nan 0.000 0.476 215 A N 0.179 122.748 122.820 -0.417 0.000 2.566 215 A HA 0.881 5.176 4.320 -0.041 0.000 0.297 215 A C -0.045 177.538 177.584 -0.002 0.000 1.059 215 A CA -0.045 51.894 52.037 -0.164 0.000 0.691 215 A CB 1.334 20.267 19.000 -0.113 0.000 1.282 215 A HN 1.635 nan 8.150 nan 0.000 0.401 216 T N -0.338 114.292 114.554 0.127 0.000 2.936 216 T HA 0.757 5.082 4.350 -0.041 0.000 0.282 216 T C 0.815 175.665 174.700 0.250 0.000 1.003 216 T CA -0.046 62.194 62.100 0.233 0.000 1.005 216 T CB 1.266 70.285 68.868 0.251 0.000 1.097 216 T HN 1.643 nan 8.240 nan 0.000 0.532 217 G N -0.759 108.162 108.800 0.202 0.000 2.699 217 G HA2 0.433 4.369 3.960 -0.041 0.000 0.246 217 G HA3 0.433 4.369 3.960 -0.041 0.000 0.246 217 G C 0.979 175.974 174.900 0.159 0.000 1.219 217 G CA -0.378 44.779 45.100 0.095 0.000 0.866 217 G HN 1.119 nan 8.290 nan 0.000 0.572 218 A N -0.407 122.242 122.820 -0.286 0.000 2.208 218 A HA 0.269 4.565 4.320 -0.041 0.000 0.209 218 A C 1.148 178.677 177.584 -0.091 0.000 1.161 218 A CA 1.045 52.775 52.037 -0.513 0.000 0.782 218 A CB -0.286 18.073 19.000 -1.069 0.000 0.816 218 A HN 0.780 nan 8.150 nan 0.000 0.477 219 Q N -1.092 118.593 119.800 -0.193 0.000 2.433 219 Q HA 0.552 4.867 4.340 -0.041 0.000 0.279 219 Q C -0.346 175.007 176.000 -1.077 0.000 1.105 219 Q CA -1.106 54.379 55.803 -0.529 0.000 0.815 219 Q CB 1.176 29.676 28.738 -0.396 0.000 1.403 219 Q HN 0.226 nan 8.270 nan 0.000 0.435 220 R N 0.967 120.466 120.500 -1.668 0.000 2.494 220 R HA -0.125 4.191 4.340 -0.041 0.000 0.291 220 R C -0.684 175.010 176.300 -1.011 0.000 0.953 220 R CA 1.249 56.224 56.100 -1.874 0.000 1.098 220 R CB -0.110 29.554 30.300 -1.060 0.000 0.911 220 R HN 0.852 nan 8.270 nan 0.000 0.407 221 D N 1.022 120.900 120.400 -0.870 0.000 3.079 221 D HA -0.206 4.409 4.640 -0.041 0.000 0.214 221 D C -0.659 175.341 176.300 -0.499 0.000 1.145 221 D CA 1.641 55.218 54.000 -0.705 0.000 0.958 221 D CB -1.080 39.126 40.800 -0.990 0.000 1.117 221 D HN 0.666 nan 8.370 nan 0.000 0.416 222 A N -0.012 122.644 122.820 -0.274 0.000 3.004 222 A HA 0.622 4.917 4.320 -0.041 0.000 0.286 222 A C 0.629 178.250 177.584 0.063 0.000 1.632 222 A CA 0.825 52.798 52.037 -0.107 0.000 1.339 222 A CB 0.004 18.903 19.000 -0.167 0.000 1.136 222 A HN 0.475 nan 8.150 nan 0.000 0.577 223 A N 1.892 124.805 122.820 0.154 0.000 2.588 223 A HA 0.916 5.211 4.320 -0.041 0.000 0.290 223 A C -0.682 177.062 177.584 0.268 0.000 1.136 223 A CA -0.236 51.953 52.037 0.253 0.000 0.681 223 A CB 1.233 20.417 19.000 0.306 0.000 1.282 223 A HN 0.972 nan 8.150 nan 0.000 0.421 224 E N -0.969 119.325 120.200 0.156 0.000 2.422 224 E HA 0.549 4.875 4.350 -0.041 0.000 0.280 224 E C -0.770 175.726 176.600 -0.174 0.000 1.091 224 E CA -0.458 55.945 56.400 0.004 0.000 0.849 224 E CB 0.916 30.595 29.700 -0.035 0.000 1.353 224 E HN 0.891 nan 8.360 nan 0.000 0.449 225 T N -1.317 113.114 114.554 -0.205 0.000 2.874 225 T HA 0.468 4.793 4.350 -0.041 0.000 0.281 225 T C -0.397 174.004 174.700 -0.498 0.000 0.994 225 T CA -0.411 61.563 62.100 -0.209 0.000 1.015 225 T CB 0.535 69.369 68.868 -0.056 0.000 1.028 225 T HN 0.591 nan 8.240 nan 0.000 0.523 226 H N -0.068 119.031 119.070 0.048 0.000 2.490 226 H HA 0.346 4.877 4.556 -0.041 0.000 0.230 226 H C -1.225 174.081 175.328 -0.036 0.000 1.417 226 H CA -0.805 55.257 56.048 0.024 0.000 1.449 226 H CB 0.232 29.979 29.762 -0.025 0.000 1.649 226 H HN 0.553 nan 8.280 nan 0.000 0.519 227 D N 1.699 122.118 120.400 0.031 0.000 2.198 227 D HA 0.288 4.904 4.640 -0.041 0.000 0.245 227 D C -0.039 176.116 176.300 -0.243 0.000 1.079 227 D CA -0.408 53.501 54.000 -0.152 0.000 0.854 227 D CB 2.547 43.216 40.800 -0.218 0.000 1.148 227 D HN 0.124 nan 8.370 nan 0.000 0.456 228 V N 2.958 122.686 119.914 -0.310 0.000 2.495 228 V HA 0.166 4.261 4.120 -0.041 0.000 0.298 228 V C -0.080 175.953 176.094 -0.100 0.000 1.031 228 V CA -0.563 61.661 62.300 -0.127 0.000 0.871 228 V CB 1.344 33.121 31.823 -0.076 0.000 0.988 228 V HN 0.523 nan 8.190 nan 0.000 0.432 229 Y N 1.712 122.260 120.300 0.413 0.000 2.524 229 Y HA 0.273 4.798 4.550 -0.041 0.000 0.270 229 Y C 1.249 177.375 175.900 0.377 0.000 1.094 229 Y CA 0.341 58.673 58.100 0.387 0.000 1.276 229 Y CB 0.595 39.190 38.460 0.224 0.000 1.130 229 Y HN 0.717 nan 8.280 nan 0.000 0.536 230 S N -2.135 113.897 115.700 0.553 0.000 2.565 230 S HA 0.536 4.982 4.470 -0.041 0.000 0.269 230 S C -2.001 172.978 174.600 0.633 0.000 1.153 230 S CA -0.751 57.660 58.200 0.352 0.000 0.835 230 S CB 2.266 65.621 63.200 0.259 0.000 1.122 230 S HN 0.192 nan 8.310 nan 0.000 0.462 231 W N 2.103 123.622 121.300 0.366 0.000 3.827 231 W HA 0.638 5.275 4.660 -0.037 0.000 0.307 231 W C -1.409 175.401 176.519 0.485 0.000 1.204 231 W CA -0.272 57.388 57.345 0.525 0.000 1.250 231 W CB 1.383 31.260 29.460 0.696 0.000 1.281 231 W HN 1.266 nan 8.180 nan 0.000 0.494 232 S N 4.425 120.295 115.700 0.284 0.000 2.570 232 S HA 0.912 5.357 4.470 -0.041 0.000 0.286 232 S C -1.527 172.822 174.600 -0.417 0.000 1.099 232 S CA -0.673 57.423 58.200 -0.173 0.000 0.913 232 S CB 2.851 66.000 63.200 -0.086 0.000 1.085 232 S HN 0.707 nan 8.310 nan 0.000 0.480 233 F N 0.721 120.007 119.950 -1.107 0.000 2.650 233 F HA 0.616 5.118 4.527 -0.042 0.000 0.310 233 F C -2.026 173.347 175.800 -0.712 0.000 1.112 233 F CA -0.361 57.074 58.000 -0.941 0.000 0.986 233 F CB 1.820 39.972 39.000 -1.414 0.000 1.285 233 F HN 0.758 nan 8.300 nan 0.000 0.440 234 Q N 4.293 123.436 119.800 -1.095 0.000 2.315 234 Q HA 0.858 5.174 4.340 -0.041 0.000 0.273 234 Q C -1.589 173.939 176.000 -0.787 0.000 1.053 234 Q CA -0.991 54.392 55.803 -0.699 0.000 0.817 234 Q CB 2.349 30.858 28.738 -0.382 0.000 1.326 234 Q HN 0.847 nan 8.270 nan 0.000 0.423 235 A N 1.111 123.695 122.820 -0.394 0.000 2.486 235 A HA 0.883 5.178 4.320 -0.041 0.000 0.300 235 A C -1.077 176.491 177.584 -0.027 0.000 1.048 235 A CA -0.705 51.249 52.037 -0.140 0.000 0.696 235 A CB 1.815 20.843 19.000 0.047 0.000 1.278 235 A HN 0.484 nan 8.150 nan 0.000 0.405 236 S N 1.509 117.215 115.700 0.010 0.000 2.707 236 S HA 0.450 4.895 4.470 -0.041 0.000 0.303 236 S C -0.958 173.651 174.600 0.015 0.000 1.132 236 S CA -0.330 57.873 58.200 0.004 0.000 1.046 236 S CB 1.028 64.218 63.200 -0.017 0.000 1.004 236 S HN 0.663 nan 8.310 nan 0.000 0.483 237 L N 6.219 127.436 121.223 -0.010 0.000 2.268 237 L HA 0.403 4.719 4.340 -0.041 0.000 0.289 237 L C -2.096 174.753 176.870 -0.035 0.000 1.064 237 L CA -2.225 52.588 54.840 -0.046 0.000 0.824 237 L CB 1.117 43.078 42.059 -0.163 0.000 1.202 237 L HN 0.333 nan 8.230 nan 0.000 0.433 238 P HA 0.034 nan 4.420 nan 0.000 0.265 238 P C -0.873 176.421 177.300 -0.011 0.000 1.193 238 P CA 0.326 63.421 63.100 -0.009 0.000 0.765 238 P CB 1.303 33.002 31.700 -0.002 0.000 0.823 239 E N 0.000 120.198 120.200 -0.004 0.000 2.725 239 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 239 E CA 0.000 56.401 56.400 0.002 0.000 0.976 239 E CB 0.000 29.702 29.700 0.004 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440